 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 12 2022 03:47:05) gamma-only       
  
 executed on IFC19.0.3.199_CrayMP date 2022.06.02  20:28:32
 running on   64 total cores
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Li 17Jan2003                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Li 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=           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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.33
 optimisation between [QCUT,QGAM] = [  6.78, 13.56] = [ 12.88, 51.52] Ry 
 Optimized for a Real-space Cutoff    1.67 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7     6.782    33.825    0.47E-03    0.90E-03    0.90E-07
   0      7     6.782     8.944    0.35E-03    0.71E-03    0.72E-07
   1      6     6.782     4.214    0.21E-03    0.31E-03    0.98E-07
  PAW_PBE Li 17Jan2003                  :
 energy of atom  1       EATOM=   -5.3001
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 
 
 POSCAR: XYZ.5x5x5: Li250                        
  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  0.007  0.007  0.010-   2 2.82  42 2.84 202 2.88 210 2.92 242 3.02  10 3.05 250 3.07  50 3.16
                             3 3.18  51 3.29
   2  0.101  0.109  0.097-  63 2.81   1 2.82  11 2.88  61 2.90  51 2.91   3 3.11  53 3.13  13 3.13
                           202 3.17  12 3.30
   3  0.009  0.988  0.194-  44 2.77 242 2.82  42 2.87   4 2.93 244 3.07 204 3.09   2 3.11 202 3.14
                            43 3.18   1 3.18  53 3.20
   4  0.096  0.088  0.300-  53 2.81   5 2.86   3 2.93  63 3.01  55 3.10  65 3.11  13 3.13  15 3.24
                            44 3.24
   5  0.997  0.993  0.394- 244 2.77   4 2.86  44 2.92 204 3.02 246 3.04  46 3.13   6 3.18  45 3.23
                           205 3.27 206 3.29
   6  0.103  0.108  0.493-  15 2.86  67 2.99  17 2.99   7 3.02  55 3.07  65 3.08  16 3.10  57 3.17
                             5 3.18
   7  0.998  0.005  0.589- 246 2.83 208 2.95  46 2.96 206 2.97   6 3.02  48 3.10 248 3.25
   8  0.099  0.114  0.714-  19 2.77  67 2.83  59 2.94  17 2.96  69 3.00   9 3.13  10 3.18  18 3.19
                            57 3.22
   9  0.999  0.992  0.804- 210 2.86 208 2.96  50 3.07  48 3.07  10 3.11 248 3.13   8 3.13 250 3.13
                            49 3.18 209 3.26
  10  0.098  0.110  0.898-  51 2.82  11 2.87  59 2.88  19 2.88  69 2.94  61 2.97   1 3.05   9 3.11
                           210 3.16   8 3.18  20 3.26
  11  0.012  0.212  0.999-  12 2.70 212 2.84  10 2.87   2 2.88  20 2.90 202 2.92 210 3.10 220 3.20
                            61 3.27
  12  0.102  0.301  0.093-  11 2.70  73 2.85  61 2.89  21 2.92  63 3.02  13 3.06  71 3.07  23 3.15
                             2 3.30
  13  0.999  0.211  0.208- 214 2.80  14 2.83 202 2.85 212 2.88 204 2.88  12 3.06   4 3.13   2 3.13
                            23 3.30
  14  0.097  0.301  0.305-  73 2.73  13 2.83  65 2.95  15 2.98  25 3.02  63 3.03  75 3.04  23 3.27
                            16 3.28
  15  0.997  0.206  0.409-  16 2.79   6 2.86 206 2.89 216 2.89 214 2.97  14 2.98 204 3.19   4 3.24
                            17 3.30
  16  0.107  0.288  0.495-  15 2.79  67 2.95  17 2.99  77 3.01  65 3.03  25 3.07   6 3.10  27 3.15
                            75 3.19  14 3.28
  17  0.002  0.199  0.601- 206 2.93   8 2.96   6 2.99  16 2.99 216 3.03  18 3.07 208 3.11 218 3.21
                            27 3.25  15 3.30
  18  0.105  0.298  0.706-  79 2.80  29 2.85  27 2.86  67 2.87  69 2.93  77 2.94  19 2.94  17 3.07
                             8 3.19  20 3.23  68 3.29
  19  0.999  0.204  0.801-   8 2.77  10 2.88 210 2.90 220 2.93  18 2.94  20 2.98 218 3.02 208 3.12
                            29 3.24 219 3.29
  20  0.110  0.299  0.894-  69 2.67  79 2.75  29 2.89  11 2.90  61 2.93  19 2.98  71 2.99  70 3.20
                            18 3.23  10 3.26
  21  0.000  0.409  0.010- 222 2.89  12 2.92 230 2.99 212 3.00  22 3.05  30 3.07  23 3.12  71 3.26
                            31 3.28
  22  0.095  0.510  0.121-  83 2.83  73 2.85  33 2.86  31 2.92  23 2.93  24 3.05  21 3.05  81 3.07
                            32 3.10  71 3.16
  23  0.983  0.401  0.190- 212 2.84  22 2.93 222 2.94 214 2.99 224 3.04  24 3.04  21 3.12  12 3.15
                            14 3.27  13 3.30
  24  0.082  0.501  0.298-  33 2.82  73 2.93  35 2.94  25 2.99  85 3.02  23 3.04  22 3.05  83 3.15
                            75 3.21
  25  0.996  0.399  0.409- 226 2.73  26 2.86 216 2.92  24 2.99  14 3.02 224 3.05 214 3.06  16 3.07

  26  0.097  0.497  0.499-  25 2.86  37 2.95  77 3.02  35 3.08  85 3.10  75 3.11  87 3.11  27 3.11

  27  0.004  0.388  0.609-  28 2.85  18 2.86 218 2.87 228 2.97 216 3.02  26 3.11  16 3.15  17 3.25
                            29 3.28
  28  0.093  0.502  0.691-  39 2.78  27 2.85  37 2.95  77 3.02  29 3.04  89 3.08  87 3.11  79 3.11

  29  0.007  0.392  0.800-  18 2.85  20 2.89 218 2.89 220 2.93  30 3.01  28 3.04 230 3.13 228 3.18
                            79 3.22  19 3.24  27 3.28
  30  0.096  0.507  0.896-  71 2.76  31 2.84  39 2.90  29 3.01  81 3.02  79 3.03  21 3.07  89 3.12
                           230 3.22
  31  0.011  0.599  0.004-  32 2.76  30 2.84 240 2.86  22 2.92 230 2.95 232 2.99  81 3.15  40 3.15
                           222 3.15  21 3.28
  32  0.091  0.690  0.109-  31 2.76  83 2.85  41 2.85  43 2.91  81 2.91  33 2.93  91 3.08  22 3.10
                            34 3.23
  33  0.986  0.600  0.209-  24 2.82  22 2.86  32 2.93 232 2.95 234 3.03 224 3.06  34 3.18 222 3.19
                            35 3.29
  34  0.107  0.710  0.295-  83 2.83  43 2.93  93 2.96  95 3.01  85 3.03  45 3.13  35 3.15  33 3.18
                            32 3.23  44 3.28
  35  0.997  0.608  0.400-  24 2.94  36 2.96 236 2.99 234 3.07  26 3.08 226 3.13  34 3.15 224 3.22
                            37 3.29  33 3.29
  36  0.103  0.703  0.496-  97 2.87  35 2.96  95 2.98  87 3.02  47 3.02  37 3.12  85 3.14  45 3.15
                            46 3.22
  37  0.992  0.596  0.590-  26 2.95  28 2.95 228 2.99 237 3.02 226 3.05 238 3.09  38 3.09  36 3.12
                            35 3.29
  38  0.095  0.704  0.690-  97 2.83  47 2.89  49 2.95  89 2.96  87 3.07  37 3.09  39 3.13  99 3.29
                            48 3.30
  39  0.995  0.587  0.787-  28 2.78 230 2.80 228 2.87  30 2.90 238 3.04 240 3.09  38 3.13
  40  0.104  0.708  0.890-  49 2.83  99 2.92  89 2.96  91 3.05  41 3.07  81 3.11  31 3.15 240 3.17
                            50 3.17
  41  0.006  0.795  0.012- 250 2.76  32 2.85 240 2.86  42 2.94  50 3.00 232 3.01  40 3.07 242 3.15
                            43 3.21
  42  0.110  0.906  0.090-   1 2.84   3 2.87  91 2.93  41 2.94  53 2.94  51 2.98  93 3.01  50 3.17
                            43 3.17  92 3.25
  43  0.002  0.803  0.199-  44 2.88  32 2.91  34 2.93 242 3.03 234 3.06 244 3.12  42 3.17   3 3.18
                            41 3.21 232 3.23
  44  0.099  0.900  0.295-   3 2.77  53 2.81  93 2.84  43 2.88   5 2.92  55 3.00  45 3.04  95 3.17
                             4 3.24  34 3.28
  45  0.989  0.806  0.395- 236 2.75 234 2.81 244 2.81 246 2.99  46 3.02  44 3.04  34 3.13  36 3.15
                             5 3.23
  46  0.095  0.889  0.507-  47 2.87   7 2.96  97 2.97  45 3.02  55 3.04  95 3.09   5 3.13  48 3.18
                            57 3.20  36 3.22
  47  0.990  0.794  0.594- 246 2.83  46 2.87  38 2.89 238 2.91 248 2.91 236 3.02  36 3.02  48 3.05

  48  0.097  0.896  0.691-  49 2.82  57 3.00  97 3.02  47 3.05  99 3.06   9 3.07   7 3.10  46 3.18
                            59 3.25  38 3.30
  49  0.010  0.807  0.798-  48 2.82  40 2.83  50 2.87  38 2.95 248 3.01 240 3.06 250 3.06   9 3.18
                           238 3.21
  50  0.105  0.892  0.906-  99 2.87  49 2.87  41 3.00  59 3.04  51 3.06   9 3.07  91 3.07   1 3.16
                            42 3.17  40 3.17
  51  0.196  0.018  0.991-  60 2.80  10 2.82   2 2.91  42 2.98  50 3.06  52 3.07  59 3.14  61 3.19
                            92 3.25   1 3.29
  52  0.301  0.112  0.101- 111 2.88 113 2.88  61 2.89  63 2.92 103 2.98  51 3.07  53 3.24 101 3.27

  53  0.195  0.998  0.206-  44 2.81   4 2.81  54 2.87  42 2.94  92 2.98  94 3.00   2 3.13  93 3.16
                             3 3.20  52 3.24
  54  0.296  0.093  0.297-  65 2.79 115 2.80 103 2.84  53 2.87 113 2.98 105 2.99  63 3.01  55 3.09
                            94 3.21  56 3.30
  55  0.201  0.987  0.406-  56 2.84  96 2.92  94 2.94  44 3.00  46 3.04   6 3.07  54 3.09   4 3.10
                            95 3.21
  56  0.299  0.090  0.488-  55 2.84 105 2.86 107 2.94  57 2.99 115 3.00  65 3.03  96 3.28  54 3.30
                            67 3.30
  57  0.204  0.003  0.605-  58 2.88  98 2.92  56 2.99  48 3.00  96 3.03   6 3.17  46 3.20   8 3.22

  58  0.298  0.097  0.707- 109 2.83 107 2.84  57 2.88  59 2.94 119 2.94  67 2.97  69 3.09 117 3.20

  59  0.194  0.008  0.808-  10 2.88  58 2.94   8 2.94  60 2.96  50 3.04  51 3.14  98 3.15  48 3.25
                           109 3.28
  60  0.306  0.099  0.902-  51 2.80 109 2.84 111 2.89 119 2.93  59 2.96  69 3.01  61 3.05 101 3.10
                           110 3.30
  61  0.202  0.203  0.000-  12 2.89  52 2.89   2 2.90  70 2.93  20 2.93  10 2.97  62 3.04  60 3.05
                            51 3.19  69 3.25  11 3.27 111 3.29
  62  0.294  0.309  0.107- 123 2.87  73 3.01  61 3.04 121 3.08  63 3.09 111 3.10  64 3.12 113 3.13
                            70 3.26  71 3.28
  63  0.192  0.195  0.200-   2 2.81  52 2.92  54 3.01   4 3.01  12 3.02  14 3.03  64 3.07  62 3.09
                            65 3.17
  64  0.302  0.305  0.288- 113 2.86  65 2.91 123 2.93  75 2.95  73 2.98 115 3.04  63 3.07  62 3.12
                           125 3.15  74 3.18 114 3.30
  65  0.211  0.200  0.384-  54 2.79  64 2.91  14 2.95  66 3.02  56 3.03  16 3.03   6 3.08   4 3.11
                            63 3.17 115 3.19
  66  0.306  0.290  0.500- 117 2.80 125 3.01  65 3.02 115 3.07 127 3.07  77 3.11  67 3.12  75 3.17

  67  0.195  0.196  0.609-   8 2.83  18 2.87  16 2.95  58 2.97   6 2.99  68 3.00  66 3.12  56 3.30

  68  0.296  0.300  0.706-  69 2.85  79 2.92 117 2.92 119 2.93 127 2.96  77 2.98  67 3.00 129 3.05
                            18 3.29
  69  0.206  0.210  0.811-  20 2.67  68 2.85  18 2.93  10 2.94   8 3.00  60 3.01  70 3.04  58 3.09
                            79 3.24  61 3.25 119 3.30
  70  0.293  0.321  0.918-  71 2.78 121 2.91  61 2.93 111 2.96  79 2.97  69 3.04  80 3.10  20 3.20
                            62 3.26
  71  0.188  0.419  0.992-  30 2.76  70 2.78  80 2.87  72 2.92  20 2.99  12 3.07  22 3.16  81 3.19
                            21 3.26  62 3.28
  72  0.295  0.503  0.094-  81 2.89  71 2.92 121 2.97 133 2.99 131 3.00  83 3.10 123 3.11  74 3.30

  73  0.178  0.395  0.206-  14 2.73  22 2.85  12 2.85  24 2.93  64 2.98  62 3.01  74 3.07  75 3.27

  74  0.306  0.490  0.285- 123 2.83 133 2.90  75 2.90 135 3.05  73 3.07  83 3.08  85 3.09 125 3.13
                            64 3.18  72 3.30
  75  0.209  0.404  0.393-  74 2.90  64 2.95  76 3.00  14 3.04  26 3.11  66 3.17  16 3.19  24 3.21
                            85 3.26  73 3.27
  76  0.311  0.489  0.506- 125 2.83 135 2.93 127 2.97  75 3.00  77 3.01  87 3.08 137 3.09  78 3.13

  77  0.198  0.395  0.600-  78 2.84  18 2.94  68 2.98  76 3.01  16 3.01  28 3.02  26 3.02  66 3.11

  78  0.294  0.497  0.687-  87 2.83  77 2.84 129 3.00 127 3.01 137 3.03  89 3.05  79 3.12  76 3.13
                           139 3.17
  79  0.193  0.398  0.800-  20 2.75  18 2.80  68 2.92  70 2.97  30 3.03  80 3.09  28 3.11  78 3.12
                            29 3.22  69 3.24
  80  0.302  0.500  0.900-  71 2.87 139 3.02 129 3.03 121 3.07  79 3.09  70 3.10 131 3.11  81 3.16
                            89 3.22
  81  0.194  0.604  0.006-  72 2.89  32 2.91  30 3.02  82 3.03  90 3.07  22 3.07  40 3.11  31 3.15
                            80 3.16  91 3.17  71 3.19
  82  0.303  0.697  0.108- 133 2.81  91 2.83  83 2.89 141 2.96 143 3.03  81 3.03  93 3.09 131 3.17

  83  0.198  0.608  0.204-  34 2.83  22 2.83  32 2.85  84 2.85  82 2.89  74 3.08  72 3.10  24 3.15
                            85 3.17
  84  0.303  0.690  0.302-  85 2.84  83 2.85 133 2.92 135 3.01 145 3.01  95 3.02  93 3.20 143 3.23

  85  0.201  0.593  0.388-  84 2.84  24 3.02  34 3.03  74 3.09  26 3.10  36 3.14  86 3.17  83 3.17
                            75 3.26
  86  0.304  0.701  0.496-  95 2.86  87 2.92  97 2.92 147 3.07 145 3.09 135 3.11 136 3.12 137 3.13
                            85 3.17
  87  0.207  0.603  0.595-  78 2.83  88 2.91  86 2.92  36 3.02  38 3.07  76 3.08  28 3.11  26 3.11
                            97 3.20
  88  0.297  0.705  0.695-  97 2.75 147 2.79  89 2.85 149 2.90  87 2.91 139 2.95  99 3.02 137 3.06
                            98 3.29
  89  0.199  0.609  0.787-  88 2.85  38 2.96  40 2.96  90 3.02  78 3.05  28 3.08  30 3.12  80 3.22

  90  0.299  0.699  0.899- 139 2.90  91 2.95  99 2.99  89 3.02 149 3.03  81 3.07 141 3.13 100 3.26
                           131 3.27
  91  0.204  0.787  0.012-  82 2.83  42 2.93  90 2.95  92 3.04  40 3.05  50 3.07  32 3.08 100 3.11
                            81 3.17
  92  0.298  0.906  0.103-  93 2.81 101 2.93 103 2.96  53 2.98  91 3.04 143 3.11 141 3.12  42 3.25
                            51 3.25
  93  0.207  0.815  0.203-  92 2.81  44 2.84  94 2.91  34 2.96  42 3.01  82 3.09  53 3.16  84 3.20

  94  0.309  0.907  0.301- 105 2.69 145 2.73 103 2.89  93 2.91  55 2.94  53 3.00  95 3.05 143 3.10
                            54 3.21
  95  0.211  0.801  0.402-  86 2.86  36 2.98  96 2.99  34 3.01  84 3.02  94 3.05  46 3.09  44 3.17
                            55 3.21 145 3.23
  96  0.308  0.901  0.506-  55 2.92 105 2.92 147 2.97  95 2.99 145 3.00  57 3.03 107 3.04  97 3.10
                            56 3.28
  97  0.202  0.789  0.598-  88 2.75  38 2.83  36 2.87  86 2.92  46 2.97  98 3.01  48 3.02  96 3.10
                            87 3.20
  98  0.293  0.896  0.702-  99 2.70 109 2.86  57 2.92 147 2.94 149 2.95  97 3.01  59 3.15 107 3.22
                            88 3.29
  99  0.207  0.811  0.803-  98 2.70  50 2.87  40 2.92  90 2.99 100 3.00  88 3.02  48 3.06  38 3.29

 100  0.318  0.887  0.913- 141 2.80 101 2.80 109 2.89 149 2.93  99 3.00  91 3.11  90 3.26
 101  0.408  0.989  0.003- 100 2.80 142 2.86  92 2.93 102 3.03 110 3.08  60 3.10 150 3.18  52 3.27

 102  0.505  0.101  0.097- 161 2.86 151 3.00 163 3.00 103 3.02 101 3.03 153 3.06 113 3.10 111 3.15

 103  0.398  0.007  0.199-  54 2.84  94 2.89 144 2.95  92 2.96  52 2.98 104 2.99 102 3.02 113 3.29

 104  0.508  0.101  0.294- 163 2.63 115 2.90 165 2.91 153 2.94 113 2.95 103 2.99 155 3.05 105 3.17
                           154 3.27
 105  0.398  0.994  0.396-  94 2.69  56 2.86  96 2.92 144 2.93 146 2.96  54 2.99 106 3.15 104 3.17
                           145 3.18
 106  0.498  0.108  0.499- 167 2.94 107 2.96 155 2.99 157 3.01 115 3.01 165 3.04 117 3.06 116 3.10
                           105 3.15
 107  0.399  0.015  0.605-  58 2.84  56 2.94 108 2.95 106 2.96 148 2.96  96 3.04 146 3.10  98 3.22
                           157 3.25
 108  0.501  0.096  0.717- 169 2.84 157 2.91 119 2.92 159 2.95 107 2.95 167 3.02 109 3.03 148 3.20
                           110 3.22 117 3.25 118 3.29
 109  0.384  0.994  0.801-  58 2.83  60 2.84  98 2.86 148 2.88 100 2.89 108 3.03  59 3.28 150 3.28
                           110 3.29
 110  0.498  0.108  0.904- 161 2.84 151 2.87 111 2.95 119 2.96 169 3.02 101 3.08 108 3.22 159 3.24
                           120 3.26 109 3.29  60 3.30
 111  0.393  0.206  0.997- 120 2.87  52 2.88  60 2.89 110 2.95  70 2.96 112 3.05  62 3.10 102 3.15
                            61 3.29
 112  0.493  0.308  0.103- 123 2.65 173 2.75 121 2.76 171 3.01 113 3.04 111 3.05 122 3.24 163 3.26
                           161 3.29
 113  0.399  0.198  0.206- 114 2.86  64 2.86  52 2.88 104 2.95  54 2.98 112 3.04 115 3.05 102 3.10
                            62 3.13 103 3.29
 114  0.493  0.299  0.298- 113 2.86 115 2.91 123 2.92 125 2.94 163 2.94 175 2.96 165 3.09 173 3.10
                           164 3.27  64 3.30
 115  0.396  0.190  0.383-  54 2.80 104 2.90 114 2.91  56 3.00 106 3.01  64 3.04 113 3.05  66 3.07
                            65 3.19 116 3.28
 116  0.508  0.287  0.501- 167 2.84 117 2.86 175 2.95 177 2.95 165 2.96 125 3.07 127 3.09 106 3.10
                           166 3.24 115 3.28
 117  0.403  0.213  0.606- 118 2.75  66 2.80 116 2.86  68 2.92 127 3.03 106 3.06  58 3.20 108 3.25

 118  0.497  0.286  0.713- 169 2.64 119 2.72 117 2.75 167 2.90 179 2.94 127 2.95 129 2.97 177 3.05
                           120 3.25 108 3.29
 119  0.397  0.201  0.800- 118 2.72 108 2.92  68 2.93  60 2.93 120 2.94  58 2.94 110 2.96  69 3.30

 120  0.495  0.297  0.901- 111 2.87 119 2.94 169 2.98 121 3.01 179 3.07 161 3.09 129 3.16 171 3.19
                           118 3.25 110 3.26
 121  0.408  0.405  0.007- 122 2.73 112 2.76  70 2.91  72 2.97 120 3.01 130 3.05  80 3.07  62 3.08
                           123 3.17 131 3.23
 122  0.495  0.496  0.105- 123 2.71 121 2.73 131 2.75 133 2.89 171 2.93 173 2.95 183 3.05 181 3.12
                           132 3.20 112 3.24
 123  0.407  0.399  0.192- 112 2.65 122 2.71  74 2.83  62 2.87 114 2.92  64 2.93 124 3.06  72 3.11
                           121 3.17
 124  0.502  0.494  0.307- 183 2.78 135 2.81 175 2.84 125 2.90 185 2.98 123 3.06 133 3.17 173 3.24

 125  0.406  0.398  0.407-  76 2.83 124 2.90 114 2.94  66 3.01 126 3.03 116 3.07  74 3.13  64 3.15
                           135 3.21 175 3.26
 126  0.514  0.499  0.502- 175 2.88 187 2.91 177 2.94 185 2.96 135 2.99 125 3.03 137 3.09 176 3.19
                           127 3.23 128 3.29
 127  0.407  0.389  0.609- 128 2.93 118 2.95  68 2.96  76 2.97  78 3.01 117 3.03  66 3.07 116 3.09
                           129 3.12 177 3.20 126 3.23
 128  0.503  0.502  0.692- 137 2.78 129 2.82 177 2.85 127 2.93 178 3.01 179 3.02 139 3.15 187 3.17
                           189 3.21 126 3.29
 129  0.406  0.412  0.789- 128 2.82 130 2.85 118 2.97  78 3.00  80 3.03  68 3.05 127 3.12 120 3.16

 130  0.495  0.506  0.891- 131 2.83 129 2.85 189 2.87 139 2.94 181 2.95 121 3.05 179 3.07 171 3.21
                           140 3.28
 131  0.415  0.593  0.006- 122 2.75 130 2.83  72 3.00 132 3.02 181 3.10 140 3.11  80 3.11  82 3.17
                           121 3.23  90 3.27 133 3.29
 132  0.522  0.679  0.115- 183 2.72 181 2.78 133 2.90 193 2.96 131 3.02 182 3.03 191 3.14 143 3.17
                           122 3.20 134 3.28 141 3.30
 133  0.398  0.598  0.196-  82 2.81 122 2.89  74 2.90 132 2.90  84 2.92  72 2.99 134 2.99 124 3.17
                           131 3.29
 134  0.499  0.690  0.303- 185 2.89 183 2.90 135 2.96 133 2.99 195 3.03 143 3.05 145 3.07 136 3.26
                           132 3.28
 135  0.403  0.585  0.399- 124 2.81  76 2.93 134 2.96 136 2.98 126 2.99  84 3.01  74 3.05  86 3.11
                           125 3.21
 136  0.485  0.707  0.491- 145 2.92 195 2.95 137 2.97 147 2.98 135 2.98 187 3.05  86 3.12 197 3.21
                           185 3.21 134 3.26
 137  0.410  0.601  0.605- 128 2.78 136 2.97 138 2.97  78 3.03  88 3.06 126 3.09  76 3.09  86 3.13
                           139 3.29
 138  0.509  0.699  0.708- 149 2.94 139 2.97 137 2.97 199 2.98 187 3.00 189 3.02 140 3.06 197 3.06
                           147 3.06 188 3.28
 139  0.394  0.606  0.796- 140 2.85  90 2.90 130 2.94  88 2.95 138 2.97  80 3.02 128 3.15  78 3.17
                           137 3.29 149 3.30
 140  0.500  0.697  0.885- 189 2.82 139 2.85 149 2.92 181 3.01 138 3.06 131 3.11 191 3.16 141 3.17
                           199 3.18 130 3.28 150 3.29
 141  0.407  0.793  0.011- 142 2.77 100 2.80  82 2.96  92 3.12  90 3.13 140 3.17 150 3.21 143 3.21
                           132 3.30
 142  0.511  0.890  0.087- 193 2.73 191 2.75 141 2.77 101 2.86 143 2.97 153 3.06 151 3.11 192 3.28

 143  0.412  0.802  0.197- 144 2.92 142 2.97  82 3.03 134 3.05  94 3.10  92 3.11 132 3.17 141 3.21
                            84 3.23 193 3.26 145 3.30
 144  0.503  0.909  0.292- 153 2.73 143 2.92 105 2.93 193 2.94 103 2.95 145 2.99 155 3.07 195 3.08

 145  0.398  0.809  0.388-  94 2.73 136 2.92 144 2.99  96 3.00  84 3.01 134 3.07  86 3.09 146 3.12
                           105 3.18  95 3.23 143 3.30
 146  0.499  0.905  0.504- 157 2.85 155 2.92 105 2.96 197 3.00 195 3.03 107 3.10 147 3.12 145 3.12

 147  0.399  0.799  0.610-  88 2.79  98 2.94  96 2.97 148 2.98 136 2.98 138 3.06  86 3.07 146 3.12
                           149 3.15
 148  0.492  0.910  0.704- 157 2.84 109 2.88 159 2.91 149 2.95 107 2.96 147 2.98 108 3.20 197 3.22
                           199 3.25 150 3.26
 149  0.399  0.797  0.793-  88 2.90 140 2.92 100 2.93 138 2.94 148 2.95  98 2.95 150 3.02  90 3.03
                           147 3.15 139 3.30
 150  0.514  0.887  0.891- 159 2.79 199 2.89 191 2.91 149 3.02 151 3.07 101 3.18 141 3.21 148 3.26
                           109 3.28 140 3.29 200 3.30
 151  0.603  0.009  0.987- 160 2.76 110 2.87 192 2.87 200 2.95 102 3.00 150 3.07 142 3.11 161 3.16
                           159 3.18
 152  0.716  0.117  0.103- 211 2.82 213 2.92 161 2.94 203 2.97 162 3.02 163 3.09 201 3.16
 153  0.601  0.993  0.200- 194 2.72 144 2.73 154 2.81 192 2.93 104 2.94 102 3.06 142 3.06 193 3.13

 154  0.697  0.085  0.294- 153 2.81 203 2.90 163 2.90 155 2.95 165 3.01 215 3.02 205 3.02 194 3.05
                           213 3.25 104 3.27
 155  0.601  0.002  0.408- 196 2.81 146 2.92 154 2.95 106 2.99 156 3.00 194 3.03 104 3.05 144 3.07

 156  0.711  0.104  0.497- 205 2.78 215 2.84 207 2.90 217 2.97 155 3.00 165 3.00 166 3.12 206 3.16
                           167 3.20 196 3.24
 157  0.587  0.002  0.606- 148 2.84 146 2.85 108 2.91 196 2.97 106 3.01 158 3.05 198 3.23 107 3.25

 158  0.695  0.094  0.712- 217 2.85 159 2.86 169 2.93 209 2.98 219 3.02 207 3.03 157 3.05 167 3.05
                           160 3.21 198 3.28
 159  0.604  0.989  0.803- 150 2.79 158 2.86 200 2.88 148 2.91 108 2.95 160 2.99 198 3.01 151 3.18
                           199 3.23 110 3.24
 160  0.704  0.094  0.898- 201 2.71 151 2.76 209 2.92 219 2.96 161 2.98 159 2.99 211 3.01 169 3.19
                           158 3.21
 161  0.603  0.192  0.999- 110 2.84 102 2.86 162 2.94 152 2.94 160 2.98 170 3.04 120 3.09 151 3.16
                           112 3.29
 162  0.701  0.291  0.097- 221 2.84 173 2.85 213 2.87 161 2.94 223 2.97 152 3.02 171 3.04 211 3.09
                           163 3.15
 163  0.597  0.194  0.212- 104 2.63 164 2.83 154 2.90 114 2.94 102 3.00 152 3.09 165 3.10 162 3.15
                           112 3.26
 164  0.683  0.302  0.302- 165 2.72 175 2.74 163 2.83 173 2.86 225 2.89 213 2.97 223 2.99 215 3.10
                           114 3.27
 165  0.606  0.197  0.392- 164 2.72 166 2.89 104 2.91 116 2.96 156 3.00 154 3.01 106 3.04 114 3.09
                           163 3.10 215 3.29
 166  0.697  0.285  0.504- 165 2.89 167 2.94 227 2.95 225 2.98 217 3.04 215 3.07 156 3.12 177 3.13
                           175 3.14 116 3.24
 167  0.594  0.197  0.609- 116 2.84 118 2.90 166 2.94 106 2.94 168 2.99 108 3.02 158 3.05 156 3.20
                           169 3.23
 168  0.697  0.293  0.710- 169 2.73 227 2.80 217 2.81 229 2.87 179 2.87 167 2.99 219 3.03 177 3.03
                           170 3.15
 169  0.597  0.205  0.796- 118 2.64 168 2.73 108 2.84 170 2.91 158 2.93 120 2.98 110 3.02 160 3.19
                           167 3.23 179 3.30
 170  0.706  0.289  0.893- 219 2.88 169 2.91 221 2.94 229 2.97 211 3.00 161 3.04 179 3.11 168 3.15
                           220 3.24
 171  0.601  0.406  0.007- 180 2.78 172 2.78 122 2.93 112 3.01 162 3.04 173 3.10 120 3.19 130 3.21
                           221 3.25
 172  0.701  0.495  0.097- 171 2.78 221 2.87 173 2.92 223 2.93 233 3.02 181 3.11 183 3.11 180 3.15
                           222 3.17
 173  0.602  0.389  0.186- 112 2.75 162 2.85 164 2.86 172 2.92 122 2.95 114 3.10 171 3.10 174 3.24
                           124 3.24 223 3.26
 174  0.701  0.501  0.300- 183 2.71 235 2.85 233 2.86 185 2.90 223 2.91 225 2.96 175 3.11 224 3.16
                           173 3.24
 175  0.595  0.394  0.399- 164 2.74 124 2.84 126 2.88 116 2.95 114 2.96 174 3.11 176 3.11 166 3.14
                           125 3.26 225 3.29
 176  0.700  0.499  0.502- 227 2.92 225 2.96 187 2.98 185 2.99 235 3.01 175 3.11 237 3.14 177 3.18
                           126 3.19
 177  0.593  0.392  0.608- 128 2.85 126 2.94 116 2.95 178 2.96 168 3.03 118 3.05 166 3.13 227 3.16
                           176 3.18 127 3.20 179 3.23
 178  0.678  0.513  0.696- 189 2.75 187 2.88 177 2.96 179 2.98 188 3.01 128 3.01 227 3.05 229 3.12
                           239 3.16
 179  0.598  0.396  0.796- 168 2.87 118 2.94 178 2.98 128 3.02 120 3.07 130 3.07 170 3.11 180 3.17
                           229 3.23 177 3.23 169 3.30
 180  0.695  0.498  0.915- 171 2.78 181 2.82 221 2.85 231 2.87 189 2.89 229 3.03 239 3.15 172 3.15
                           179 3.17
 181  0.595  0.600  0.995- 132 2.78 180 2.82 190 2.94 130 2.95 140 3.01 182 3.02 131 3.10 172 3.11
                           122 3.12 189 3.17
 182  0.697  0.695  0.101- 241 2.79 233 2.91 191 2.92 181 3.02 132 3.03 193 3.03 243 3.15 183 3.19
                           231 3.19
 183  0.599  0.586  0.216- 174 2.71 132 2.72 124 2.78 134 2.90 122 3.05 184 3.09 172 3.11 185 3.13
                           182 3.19
 184  0.706  0.703  0.302- 235 2.82 233 2.87 245 2.95 185 2.95 195 3.05 183 3.09 234 3.19 193 3.22
                           243 3.25
 185  0.606  0.600  0.397- 134 2.89 174 2.90 186 2.93 184 2.95 126 2.96 124 2.98 176 2.99 183 3.13
                           136 3.21 235 3.23 187 3.27
 186  0.697  0.706  0.495- 187 2.75 195 2.89 185 2.93 197 2.93 245 2.94 247 2.96 235 2.99 237 3.04
                           236 3.25
 187  0.603  0.616  0.587- 186 2.75 188 2.83 178 2.88 126 2.91 176 2.98 138 3.00 136 3.05 128 3.17
                           197 3.23 185 3.27
 188  0.700  0.687  0.699- 187 2.83 239 2.87 247 2.90 199 2.90 189 2.91 178 3.01 237 3.09 197 3.12
                           249 3.13 138 3.28
 189  0.609  0.599  0.812- 190 2.66 178 2.75 140 2.82 130 2.87 180 2.89 188 2.91 138 3.02 181 3.17
                           128 3.21 239 3.25
 190  0.696  0.695  0.896- 189 2.66 231 2.82 249 2.83 239 2.87 199 2.90 181 2.94 191 2.94 241 3.05

 191  0.604  0.794  1.000- 142 2.75 150 2.91 182 2.92 190 2.94 200 3.02 192 3.03 132 3.14 140 3.16

 192  0.700  0.915  0.085- 151 2.87 201 2.87 153 2.93 203 2.95 243 3.01 191 3.03 193 3.08 241 3.09
                           200 3.16 142 3.28
 193  0.601  0.812  0.192- 142 2.73 194 2.93 144 2.94 132 2.96 182 3.03 192 3.08 153 3.13 184 3.22
                           143 3.26
 194  0.696  0.908  0.294- 153 2.72 245 2.84 193 2.93 203 2.94 243 3.02 155 3.03 154 3.05 195 3.13
                           205 3.28
 195  0.596  0.801  0.400- 186 2.89 136 2.95 146 3.03 134 3.03 184 3.05 144 3.08 194 3.13 196 3.24
                           245 3.25
 196  0.699  0.917  0.506- 155 2.81 245 2.88 207 2.94 157 2.97 197 3.02 205 3.02 247 3.21 195 3.24
                           156 3.24
 197  0.604  0.803  0.599- 186 2.93 146 3.00 196 3.02 138 3.06 188 3.12 198 3.16 136 3.21 148 3.22
                           187 3.23 247 3.29
 198  0.717  0.905  0.700- 247 2.84 209 2.90 199 2.90 207 2.93 159 3.01 249 3.05 248 3.06 197 3.16
                           157 3.23 158 3.28
 199  0.620  0.802  0.792- 150 2.89 190 2.90 198 2.90 188 2.90 200 2.94 138 2.98 249 3.08 140 3.18
                           159 3.23 148 3.25
 200  0.705  0.901  0.902- 201 2.79 159 2.88 249 2.93 199 2.94 151 2.95 191 3.02 209 3.03 192 3.16
                           241 3.18 150 3.30
 201  0.799  0.004  0.984- 160 2.71 200 2.79 192 2.87 210 2.94 250 2.98 209 3.13 242 3.13 152 3.16
                           211 3.29
 202  0.917  0.115  0.101-  13 2.85   1 2.88  11 2.92 211 2.92 212 3.05   3 3.14   2 3.17 203 3.24
                           204 3.25 213 3.26
 203  0.802  0.999  0.194- 242 2.73 154 2.90 194 2.94 192 2.95 204 2.96 152 2.97 244 2.97 243 3.12
                           202 3.24
 204  0.905  0.099  0.289-  13 2.88 203 2.96 215 3.01   5 3.02 205 3.03 213 3.05   3 3.09  15 3.19
                           202 3.25
 205  0.809  0.012  0.408- 206 2.78 156 2.78 244 2.97 246 3.01 196 3.02 154 3.02 204 3.03 215 3.15
                             5 3.27 194 3.28
 206  0.894  0.112  0.502- 205 2.78 207 2.86  15 2.89 215 2.93  17 2.93   7 2.97 217 3.05 156 3.16
                           216 3.25   5 3.29
 207  0.805  0.012  0.601- 208 2.73 206 2.86 156 2.90 198 2.93 196 2.94 246 2.96 158 3.03 248 3.08
                           217 3.14
 208  0.900  0.089  0.702- 207 2.73 209 2.78 217 2.94   7 2.95 219 2.95   9 2.96  17 3.11  19 3.12

 209  0.810  0.001  0.803- 208 2.78 198 2.90 160 2.92 210 2.97 158 2.98 200 3.03 248 3.03 201 3.13
                             9 3.26 219 3.30
 210  0.914  0.098  0.900-   9 2.86  19 2.90 211 2.91   1 2.92 201 2.94 209 2.97 219 2.97  11 3.10
                            10 3.16
 211  0.811  0.194  0.994- 152 2.82 212 2.90 210 2.91 202 2.92 220 2.96 170 3.00 160 3.01 162 3.09
                           201 3.29 219 3.29
 212  0.904  0.291  0.095-  11 2.84  23 2.84  13 2.88 211 2.90 213 2.92  21 3.00 202 3.05 221 3.11
                           223 3.24
 213  0.801  0.218  0.209- 214 2.68 162 2.87 212 2.92 152 2.92 164 2.97 223 3.05 204 3.05 215 3.13
                           154 3.25 202 3.26
 214  0.899  0.298  0.301- 213 2.68  13 2.80 215 2.92  15 2.97  23 2.99 223 3.03 225 3.04  25 3.06

 215  0.797  0.194  0.389- 156 2.84 214 2.92 206 2.93 204 3.01 154 3.02 166 3.07 164 3.10 213 3.13
                           205 3.15 216 3.18 165 3.29
 216  0.895  0.300  0.503-  15 2.89  25 2.92 225 3.01  27 3.02  17 3.03 215 3.18 227 3.18 226 3.25
                           206 3.25 217 3.28
 217  0.791  0.193  0.621- 168 2.81 158 2.85 208 2.94 156 2.97 166 3.04 218 3.05 206 3.05 219 3.14
                           207 3.14 216 3.28
 218  0.894  0.309  0.706-  27 2.87  29 2.89 229 2.94 227 2.99 219 2.99  19 3.02 217 3.05 220 3.16
                           228 3.19  17 3.21
 219  0.808  0.193  0.803- 220 2.84 170 2.88 208 2.95 160 2.96 210 2.97 218 2.99 158 3.02 168 3.03
                           217 3.14  19 3.29 211 3.29 209 3.30
 220  0.893  0.304  0.890- 219 2.84  29 2.93  19 2.93 211 2.96 221 3.03 229 3.04 218 3.16  11 3.20
                           170 3.24
 221  0.789  0.392  0.000- 162 2.84 180 2.85 172 2.87 222 2.92 170 2.94 220 3.03 212 3.11 171 3.25

 222  0.885  0.499  0.091-  21 2.89 221 2.92  23 2.94 231 2.99 233 3.05 223 3.09  31 3.15 172 3.17
                            33 3.19 232 3.28
 223  0.790  0.395  0.202- 174 2.91 224 2.92 172 2.93 162 2.97 164 2.99 214 3.03 213 3.05 222 3.09
                           212 3.24 173 3.26
 224  0.885  0.490  0.306- 235 2.90 225 2.91 223 2.92  23 3.04 233 3.04  25 3.05  33 3.06 174 3.16
                           226 3.17  35 3.22
 225  0.786  0.391  0.400- 164 2.89 224 2.91 226 2.93 174 2.96 176 2.96 166 2.98 216 3.01 214 3.04
                           175 3.29
 226  0.893  0.488  0.490-  25 2.73 225 2.93 237 2.99 235 3.05  37 3.05  35 3.13 224 3.17 216 3.25

 227  0.777  0.393  0.610- 168 2.80 176 2.92 166 2.95 218 2.99 228 3.03 178 3.05 177 3.16 216 3.18
                           229 3.19
 228  0.896  0.493  0.692-  39 2.87  27 2.97  37 2.99 229 3.00 227 3.03 237 3.07 239 3.15  29 3.18
                           218 3.19
 229  0.785  0.406  0.795- 168 2.87 218 2.94 170 2.97 228 3.00 180 3.03 220 3.04 178 3.12 227 3.19
                           179 3.23
 230  0.909  0.508  0.901-  39 2.80 231 2.82  31 2.95  21 2.99 239 3.01  29 3.13  30 3.22 240 3.30

 231  0.805  0.606  0.980- 190 2.82 230 2.82 240 2.86 180 2.87 232 2.90 222 2.99 239 3.05 241 3.12
                           182 3.19
 232  0.894  0.690  0.096- 241 2.74 231 2.90  33 2.95 233 2.98  31 2.99  41 3.01 243 3.14  43 3.23
                           222 3.28 240 3.29
 233  0.793  0.600  0.204- 174 2.86 184 2.87 182 2.91 232 2.98 172 3.02 224 3.04 222 3.05 234 3.10
                           235 3.30
 234  0.890  0.713  0.304-  45 2.81 236 2.99 235 3.01  33 3.03  43 3.06  35 3.07 245 3.07 243 3.08
                           233 3.10 184 3.19 244 3.30
 235  0.793  0.600  0.395- 184 2.82 174 2.85 224 2.90 236 2.91 186 2.99 234 3.01 176 3.01 226 3.05
                           185 3.23 237 3.30 233 3.30
 236  0.885  0.716  0.477-  45 2.75 245 2.81 237 2.82 235 2.91  35 2.99 234 2.99  47 3.02 247 3.03
                           246 3.25 186 3.25
 237  0.817  0.612  0.585- 238 2.81 236 2.82 226 2.99  37 3.02 186 3.04 228 3.07 188 3.09 247 3.14
                           176 3.14 235 3.30
 238  0.894  0.701  0.698- 247 2.80 237 2.81  47 2.91 249 2.98 239 3.00  39 3.04  37 3.09  49 3.21
                           248 3.24
 239  0.798  0.601  0.803- 190 2.87 188 2.87 238 3.00 230 3.01 231 3.05 228 3.15 180 3.15 178 3.16
                           240 3.23 189 3.25 249 3.29
 240  0.921  0.699  0.906-  31 2.86 231 2.86  41 2.86  49 3.06  39 3.09 249 3.13 241 3.15  40 3.17
                           250 3.22 239 3.23 232 3.29 230 3.30
 241  0.797  0.784  0.011- 232 2.74 182 2.79 250 3.03 190 3.05 243 3.09 192 3.09 231 3.12 240 3.15
                           200 3.18 242 3.18
 242  0.897  0.908  0.105- 243 2.67 203 2.73   3 2.82   1 3.02  43 3.03 201 3.13  41 3.15 250 3.18
                           241 3.18
 243  0.802  0.817  0.187- 242 2.67 244 3.00 192 3.01 194 3.02 234 3.08 241 3.09 203 3.12 232 3.14
                           182 3.15 184 3.25
 244  0.896  0.905  0.305-   5 2.77  45 2.81 245 2.95 205 2.97 203 2.97 243 3.00   3 3.07  43 3.12
                           234 3.30
 245  0.784  0.819  0.401- 236 2.81 194 2.84 196 2.88 186 2.94 244 2.95 184 2.95 246 3.07 234 3.07
                           195 3.25
 246  0.899  0.901  0.509-   7 2.83  47 2.83 207 2.96  45 2.99 205 3.01   5 3.04 245 3.07 247 3.12
                           248 3.22 236 3.25
 247  0.794  0.792  0.608- 238 2.80 198 2.84 248 2.85 188 2.90 186 2.96 236 3.03 246 3.12 237 3.14
                           196 3.21 197 3.29
 248  0.894  0.889  0.696- 247 2.85  47 2.91  49 3.01 209 3.03 198 3.06 249 3.07 207 3.08   9 3.13
                           246 3.22 238 3.24   7 3.25
 249  0.797  0.792  0.810- 190 2.83 200 2.93 238 2.98 198 3.05 248 3.07 199 3.08 188 3.13 240 3.13
                           250 3.17 239 3.29
 250  0.910  0.885  0.922-  41 2.76 201 2.98 241 3.03  49 3.06   1 3.07   9 3.13 249 3.17 242 3.18
                           240 3.22
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    17.2158000000
  
  Lattice vectors:
  
 A1 = (  17.2158000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  17.2158000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  17.2158000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 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=    252
   number of dos      NEDOS =   1401   number of ions     NIONS =    250
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV = 175616
   max r-space proj   IRMAX =    725   max aug-charges    IRDMAX=   1301
   dimension x,y,z NGX =    56 NGY =   56 NGZ =   56
   dimension x,y,z NGXF=   112 NGYF=  112 NGZF=  112
   support grid    NGXF=   112 NGYF=  112 NGZF=  112
   ions per type =             250
   NGX,Y,Z   is equivalent  to a cutoff of   5.41,  5.41,  5.41 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  10.82, 10.82, 10.82 a.u.

 SYSTEM =  Li250                                   
 POSCAR =  XYZ.5x5x5: Li250                        

 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  =  180.0 eV  13.23 Ry    3.64 a.u.  18.83 18.83 18.83*2*pi/ulx,y,z
   ENINI  =  180.0     initial cutoff
   ENAUG  =  331.6 eV  augmentation charge cutoff
   NELM   =     40;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   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
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =   4000    number of steps for IOM
   NBLOCK =      1;   KBLOCK =   4000    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   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 1.0000    time-step for ionic-motion
   TEIN   =  153.2    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =   0.05    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.16E+15 period in steps = 40.00 mass=   0.115E-27a.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 =   7.01
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     250.0000    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  =   0.03  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= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.99E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.41       137.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.599047  1.132035  4.882551  0.358857
  Thomas-Fermi vector in A             =   1.650382
 
 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
   using nose mass (canonical ensemble)
 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          127
 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)
 Fermi-smearing in eV        SIGMA  =   0.03


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


  energy-cutoff  :      180.00
  volume of cell :     5102.48
      direct lattice vectors                 reciprocal lattice vectors
    17.215800000  0.000000000  0.000000000     0.058086177  0.000000000  0.000000000
     0.000000000 17.215800000  0.000000000     0.000000000  0.058086177  0.000000000
     0.000000000  0.000000000 17.215800000     0.000000000  0.000000000  0.058086177

  length of vectors
    17.215800000 17.215800000 17.215800000     0.058086177  0.058086177  0.058086177


 
 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) 
   0.00674842  0.00663767  0.01007961
   0.10084914  0.10886030  0.09663103
   0.00934806  0.98767446  0.19397834
   0.09609261  0.08824265  0.30026989
   0.99702135  0.99277875  0.39374367
   0.10252593  0.10803265  0.49251716
   0.99806792  0.00532374  0.58919746
   0.09896987  0.11355918  0.71366505
   0.99865781  0.99171372  0.80409512
   0.09753763  0.11032678  0.89831942
   0.01217218  0.21184264  0.99937287
   0.10154647  0.30052031  0.09317701
   0.99883913  0.21100062  0.20751775
   0.09665570  0.30064988  0.30485387
   0.99674144  0.20554527  0.40915450
   0.10684983  0.28832232  0.49488429
   0.00160953  0.19924340  0.60074965
   0.10541775  0.29840903  0.70605667
   0.99886469  0.20418875  0.80100398
   0.11001420  0.29939008  0.89386041
   0.00043568  0.40887129  0.01029744
   0.09483762  0.50991438  0.12136101
   0.98334668  0.40102846  0.19036541
   0.08223156  0.50095794  0.29761416
   0.99646426  0.39932059  0.40946179
   0.09697452  0.49717256  0.49875324
   0.00446805  0.38799236  0.60939029
   0.09265225  0.50154839  0.69136084
   0.00653176  0.39216731  0.79960680
   0.09597235  0.50745859  0.89636883
   0.01083701  0.59913601  0.00378347
   0.09052475  0.68973403  0.10927187
   0.98603778  0.59984387  0.20915928
   0.10670204  0.70961296  0.29537750
   0.99659391  0.60763742  0.39985797
   0.10299333  0.70296273  0.49553671
   0.99154217  0.59614780  0.59042623
   0.09459728  0.70427302  0.69021516
   0.99486877  0.58721164  0.78734290
   0.10359076  0.70815206  0.88965631
   0.00649489  0.79459454  0.01209335
   0.10993951  0.90570847  0.08972017
   0.00221529  0.80307824  0.19859349
   0.09906955  0.89996486  0.29459645
   0.98890505  0.80554603  0.39531169
   0.09492483  0.88920270  0.50697881
   0.99002231  0.79391342  0.59436106
   0.09748764  0.89565441  0.69130035
   0.01010561  0.80740378  0.79780624
   0.10480248  0.89167408  0.90625752
   0.19649596  0.01821317  0.99062278
   0.30101142  0.11217700  0.10083424
   0.19450968  0.99793061  0.20600981
   0.29640196  0.09348028  0.29704072
   0.20102637  0.98714569  0.40576261
   0.29945440  0.09031239  0.48845971
   0.20409358  0.00344384  0.60479250
   0.29824329  0.09725983  0.70673058
   0.19439142  0.00794120  0.80838142
   0.30624626  0.09869403  0.90189505
   0.20180390  0.20300829  0.00021440
   0.29433454  0.30935901  0.10700568
   0.19200217  0.19540638  0.20042531
   0.30200910  0.30543255  0.28778087
   0.21079151  0.20023259  0.38369678
   0.30623932  0.28964508  0.50039006
   0.19547923  0.19627562  0.60939067
   0.29641673  0.30043281  0.70597137
   0.20586298  0.20999671  0.81138176
   0.29292831  0.32073356  0.91786563
   0.18849077  0.41877608  0.99224455
   0.29504615  0.50270735  0.09426498
   0.17801299  0.39451990  0.20582360
   0.30589300  0.48994992  0.28524723
   0.20948668  0.40383147  0.39288492
   0.31119496  0.48874193  0.50585887
   0.19776242  0.39483893  0.59988281
   0.29373023  0.49711772  0.68665044
   0.19347765  0.39768057  0.79982537
   0.30160496  0.49951506  0.90028747
   0.19360002  0.60368748  0.00617256
   0.30254048  0.69699475  0.10772809
   0.19817527  0.60764335  0.20423572
   0.30303983  0.69017321  0.30207851
   0.20110744  0.59308103  0.38785256
   0.30396954  0.70056549  0.49591253
   0.20700343  0.60316014  0.59527774
   0.29741964  0.70545885  0.69525640
   0.19949822  0.60854143  0.78726797
   0.29920757  0.69923628  0.89924656
   0.20416022  0.78747319  0.01165330
   0.29830566  0.90551895  0.10286250
   0.20651961  0.81485642  0.20327286
   0.30939658  0.90733755  0.30082228
   0.21084272  0.80078912  0.40214346
   0.30770848  0.90102228  0.50564550
   0.20175675  0.78908503  0.59845091
   0.29265859  0.89615578  0.70221238
   0.20713104  0.81071441  0.80256010
   0.31823973  0.88699978  0.91286970
   0.40760371  0.98924673  0.00268543
   0.50506977  0.10129631  0.09746672
   0.39757227  0.00739992  0.19931795
   0.50834245  0.10096922  0.29443070
   0.39840324  0.99380132  0.39609181
   0.49754615  0.10787697  0.49931035
   0.39895284  0.01516761  0.60495839
   0.50089188  0.09553246  0.71690814
   0.38407023  0.99371544  0.80087168
   0.49784293  0.10777022  0.90359360
   0.39295995  0.20603241  0.99735763
   0.49251951  0.30783254  0.10308799
   0.39924289  0.19847949  0.20554448
   0.49315999  0.29937519  0.29777611
   0.39596218  0.18992783  0.38261153
   0.50839534  0.28744239  0.50140736
   0.40297441  0.21321079  0.60646518
   0.49682444  0.28626782  0.71286068
   0.39695150  0.20070046  0.79990591
   0.49463389  0.29689230  0.90125963
   0.40817125  0.40540292  0.00749595
   0.49504189  0.49572172  0.10478100
   0.40662461  0.39924295  0.19180624
   0.50247507  0.49443444  0.30696991
   0.40608616  0.39831666  0.40653039
   0.51431188  0.49897525  0.50166415
   0.40721203  0.38896303  0.60904569
   0.50335899  0.50221496  0.69218439
   0.40634438  0.41202673  0.78884467
   0.49535254  0.50648756  0.89114058
   0.41520249  0.59265512  0.00583546
   0.52175020  0.67945388  0.11460222
   0.39835147  0.59838772  0.19591280
   0.49935120  0.69023900  0.30339912
   0.40316680  0.58489314  0.39929998
   0.48503199  0.70684703  0.49135302
   0.40971776  0.60121698  0.60548313
   0.50938860  0.69869701  0.70758211
   0.39402211  0.60594655  0.79602449
   0.50012120  0.69661654  0.88491502
   0.40711627  0.79323778  0.01132074
   0.51088183  0.88977132  0.08712610
   0.41167423  0.80163330  0.19730279
   0.50273004  0.90881589  0.29216264
   0.39785388  0.80936881  0.38829341
   0.49948357  0.90547061  0.50390744
   0.39898610  0.79862986  0.61048424
   0.49223836  0.91005912  0.70408211
   0.39930225  0.79742279  0.79324342
   0.51380017  0.88716130  0.89107680
   0.60252903  0.00855613  0.98700483
   0.71609312  0.11680735  0.10271659
   0.60094808  0.99291648  0.20031802
   0.69745288  0.08541032  0.29365769
   0.60083790  0.00206661  0.40831748
   0.71053007  0.10443132  0.49671711
   0.58719928  0.00185593  0.60567298
   0.69491391  0.09361371  0.71190225
   0.60374428  0.98914519  0.80302744
   0.70447735  0.09401166  0.89786195
   0.60296465  0.19184176  0.99872799
   0.70106139  0.29126740  0.09697304
   0.59741992  0.19423051  0.21244317
   0.68274804  0.30238803  0.30246816
   0.60629098  0.19741442  0.39247030
   0.69658913  0.28489379  0.50396530
   0.59436823  0.19665880  0.60862485
   0.69715967  0.29254106  0.71027986
   0.59655840  0.20468442  0.79581556
   0.70580558  0.28892958  0.89322971
   0.60091872  0.40581381  0.00690953
   0.70065617  0.49492576  0.09749841
   0.60167574  0.38930073  0.18611273
   0.70134549  0.50100233  0.30004108
   0.59510332  0.39388174  0.39915180
   0.69978746  0.49909802  0.50242829
   0.59306488  0.39164094  0.60829425
   0.67795974  0.51293077  0.69565149
   0.59811223  0.39645005  0.79551649
   0.69533560  0.49829491  0.91454305
   0.59492113  0.59968737  0.99494850
   0.69658826  0.69469755  0.10144390
   0.59920215  0.58640240  0.21599361
   0.70567214  0.70253158  0.30215858
   0.60575635  0.60044384  0.39699232
   0.69741565  0.70566321  0.49474949
   0.60289246  0.61558876  0.58656205
   0.69958014  0.68651534  0.69882862
   0.60912127  0.59881110  0.81159529
   0.69620090  0.69475417  0.89605764
   0.60442679  0.79436639  0.99980967
   0.69976990  0.91529477  0.08514040
   0.60068188  0.81150141  0.19176957
   0.69639947  0.90813727  0.29379825
   0.59592698  0.80090477  0.40043770
   0.69941682  0.91671400  0.50641086
   0.60350011  0.80281820  0.59861805
   0.71705989  0.90484497  0.70012750
   0.61956330  0.80226359  0.79185357
   0.70478754  0.90050793  0.90218755
   0.79948171  0.00352116  0.98441905
   0.91695276  0.11482356  0.10088365
   0.80208307  0.99850888  0.19426489
   0.90487919  0.09870145  0.28880099
   0.80875022  0.01179765  0.40793810
   0.89377475  0.11150237  0.50226157
   0.80481713  0.01203612  0.60147468
   0.90010502  0.08908449  0.70181591
   0.80968962  0.00105906  0.80291694
   0.91440337  0.09750614  0.90038223
   0.81144199  0.19390196  0.99380434
   0.90432489  0.29129165  0.09540398
   0.80119132  0.21839254  0.20887285
   0.89854289  0.29763640  0.30132834
   0.79747094  0.19371737  0.38894973
   0.89536648  0.30031617  0.50339510
   0.79096558  0.19301991  0.62125914
   0.89431979  0.30881510  0.70643488
   0.80827806  0.19251205  0.80265701
   0.89315038  0.30363591  0.89005684
   0.78892811  0.39240736  0.00045561
   0.88468855  0.49914874  0.09129829
   0.79002412  0.39521516  0.20243982
   0.88476903  0.49044507  0.30610648
   0.78620314  0.39063783  0.40048666
   0.89283871  0.48833867  0.48987882
   0.77669372  0.39276902  0.61031684
   0.89550085  0.49336145  0.69220570
   0.78521231  0.40586085  0.79479896
   0.90926445  0.50764912  0.90075429
   0.80472826  0.60558030  0.98017653
   0.89396706  0.68953588  0.09551088
   0.79259448  0.60042968  0.20351719
   0.89037344  0.71347081  0.30361933
   0.79348052  0.60041490  0.39514696
   0.88521880  0.71598632  0.47746041
   0.81691020  0.61243805  0.58480914
   0.89388363  0.70140671  0.69803660
   0.79794964  0.60106826  0.80327168
   0.92072766  0.69903803  0.90628759
   0.79718468  0.78386762  0.01118287
   0.89688104  0.90817351  0.10502754
   0.80223988  0.81734523  0.18724553
   0.89630152  0.90487438  0.30454166
   0.78405016  0.81869304  0.40088542
   0.89896173  0.90146580  0.50917446
   0.79384486  0.79192131  0.60763716
   0.89414590  0.88942919  0.69601880
   0.79746893  0.79184875  0.81008986
   0.90995005  0.88525927  0.92219494
 
 position of ions in cartesian coordinates  (Angst):
   0.11617946  0.11427277  0.17352850
   1.73619862  1.87411715  1.66358050
   0.16093434 17.00360597  3.33949231
   1.65431122  1.51916783  5.16938637
  17.16452016 17.09148040  6.77861227
   1.76506591  1.85986850  8.47907692
  17.18253770  0.09165241 10.14350563
   1.70384547  1.95501213 12.28631477
  17.19269313 17.07314506 13.84314077
   1.67918836  1.89936378 15.46528747
   0.20955383  3.64704052 17.20500346
   1.74820372  5.17369755  1.60411684
  17.19581469  3.63254447  3.57258408
   1.66400527  5.17592820  5.24830326
  17.15970128  3.53862626  7.04392204
   1.83950530  4.96369940  8.51982896
   0.02770939  3.43013453 10.34238582
   1.81485090  5.13735018 12.15533042
  17.19625473  3.51527268 13.78992432
   1.89398246  5.15423974 15.38852205
   0.00750064  7.03904635  0.17727870
   1.63270557  8.77858398  2.08932688
  16.92909977  6.90402576  3.27729283
   1.41568204  8.62439170  5.12366586
  17.15492941  6.87462341  7.04921228
   1.66949399  8.55922336  8.58643603
   0.07692106  6.67959887 10.49114135
   1.59508255  8.63455677 11.90232995
   0.11244941  6.75147398 13.76587075
   1.65224075  8.73630559 15.43170650
   0.18656771 10.31460572  0.06513550
   1.55845608 11.87432311  1.88120266
  16.97542921 10.32679210  3.60084433
   1.83696098 12.21655480  5.08515996
  17.15716144 10.46096430  6.88387484
   1.77311257 12.10206577  8.53106089
  17.07019169 10.26316130 10.16465989
   1.62856784 12.12462346 11.88260615
  17.12746177 10.10931815 13.55473790
   1.78339781 12.19140423 15.31614510
   0.11181469 13.67958068  0.20819676
   1.89269662 15.59249588  1.54460459
   0.03813806 13.82563436  3.41894581
   1.70556149 15.49361504  5.07171356
  17.02479156 13.86811934  6.80560699
   1.63420685 15.30833584  8.72804580
  17.04402608 13.66785466 10.23240114
   1.67832780 15.41940719 11.90128857
   0.17397618 13.90010200 13.73487267
   1.80425854 15.35088263 15.60194821
   3.38283515  0.31355436 17.05436366
   5.18215240  1.93121680  1.73594211
   3.34863975 17.18017380  3.54662369
   5.10279686  1.60933787  5.11379363
   3.46082978 16.99450277  6.98552794
   5.15534706  1.55480001  8.40922468
   3.51363425  0.05928845 10.41198672
   5.13449683  1.67440585 12.16693232
   3.34660381  0.13671404 13.91693285
   5.27227436  1.69909661 15.52684480
   3.47421558  3.49495012  0.00369110
   5.06720457  5.32586284  1.84218839
   3.30547096  3.36407716  3.45048205
   5.19932826  5.25826569  4.95437790
   3.62894448  3.44716422  6.60564703
   5.27215489  4.98647177  8.61461519
   3.36533133  3.37904182 10.49114790
   5.10305114  5.17219117 12.15386191
   3.54409589  3.61526136 13.96858610
   5.04299520  5.52168482 15.80179111
   3.24501940  7.20956524 17.08228372
   5.07945551  8.65450920  1.62284704
   3.06463603  6.79197569  3.54341793
   5.26619271  8.43487983  4.91075926
   3.60648079  6.95228182  6.76382821
   5.35747019  8.41408332  8.70876513
   3.40463827  6.79746805 10.32746248
   5.05680089  8.55827924 11.82123664
   3.33087253  6.84638916 13.76963360
   5.19237067  8.59955137 15.49916903
   3.33297922 10.39296292  0.10626550
   5.20847640 11.99932222  1.85462525
   3.41174581 10.46106638  3.51608131
   5.21707311 11.88188395  5.20052321
   3.46222547 10.21036440  6.67719210
   5.23307881 12.06079536  8.53753093
   3.56372965 10.38388434 10.24818252
   5.12031704 12.14503847 11.96939513
   3.43452146 10.47652755 13.55344792
   5.15109768 12.03791195 15.48124893
   3.51478152 13.55698094  0.20062092
   5.13557058 15.58923314  1.77086023
   3.55540030 14.02840516  3.49950490
   5.32650964 15.62054179  5.17889621
   3.62982610 13.78622533  6.92322138
   5.29744765 15.51181937  8.70509180
   3.47340386 13.58473006 10.30281118
   5.03835175 15.42803868 12.08914789
   3.56592656 13.95709714 13.81671417
   5.47875154 15.27041081 15.71578218
   7.01722395 17.03067385  0.04623184
   8.69518015  1.74389701  1.67796754
   6.84452469  0.12739554  3.43141796
   8.75152195  1.73826590  5.06886005
   6.85883050 17.10908476  6.81903738
   8.56565501  1.85718834  8.59602712
   6.86829230  0.26112259 10.41484265
   8.62325443  1.64466776 12.34214716
   6.61207627 17.10760627 13.78764667
   8.57076431  1.85535055 15.55608670
   6.76511991  3.54701276 17.17030949
   8.47911738  5.29958344  1.77474222
   6.87328575  3.41698320  3.53861266
   8.49014376  5.15398340  5.12645395
   6.81680570  3.26975954  6.58696358
   8.75243249  4.94855070  8.63212883
   6.93752685  3.67059432 10.44078325
   8.55323019  4.92832954 12.27246689
   6.83383763  3.45521898 13.77102017
   8.51551812  5.11123846 15.51590554
   7.02699461  6.97933559  0.12904878
   8.52254217  8.53424599  1.80388874
   7.00036796  6.87328678  3.30209787
   8.65051031  8.51208443  5.28473258
   6.99109811  6.85733996  6.99874589
   8.85429046  8.59025811  8.63654967
   7.01048087  6.69630973 10.48520879
   8.66572770  8.64603231 11.91650802
   6.99554358  7.09336978 13.58059207
   8.52789026  8.71958854 15.34169800
   7.14804303 10.20303201  0.10046210
   8.98234709 11.69734211  1.97296890
   6.85793924 10.30172331  3.37279558
   8.59673039 11.88301658  5.22325857
   6.94083900 10.06940332  6.87426860
   8.35021373 12.16893710  8.45903532
   7.05361901 10.35043128 10.42387647
   8.76953226 12.02862798 12.18159209
   6.78340584 10.43185462 13.70419841
   8.60998655 11.99281103 15.23452000
   7.00883228 13.65622297  0.19489553
   8.79523941 15.31812509  1.49994544
   7.08730121 13.80075857  3.39672537
   8.65489982 15.64599260  5.02981358
   6.84937283 13.93393156  6.68478169
   8.59900924 15.58840093  8.67516971
   6.86886490 13.74905194 10.50997458
   8.47427716 15.66739580 12.12133679
   6.87430768 13.72827127 13.65632007
   8.84548097 15.27319151 15.34059997
  10.37301927  0.14730065 16.99207775
  12.32811594  2.01093198  1.76834827
  10.34580196 17.09385154  3.44863497
  12.00720929  1.47040695  5.05555206
  10.34390512  0.03557842  7.02951207
  12.23234358  1.79786872  8.55138242
  10.10910536  0.03195136 10.42714489
  11.96349889  1.61163484 12.25596676
  10.39394078 17.02892576 13.82475980
  12.12814116  1.61848588 15.45741176
  10.38051882  3.30270937 17.19390133
  12.06933268  5.01440130  1.66946841
  10.28506186  3.34383361  3.65737913
  11.75405371  5.20585185  5.20723135
  10.43778425  3.39864717  6.75669019
  11.99233914  4.90467451  8.67616581
  10.23252457  3.38563857 10.47796369
  12.00216145  5.03632838 12.22803601
  10.27023010  3.52380604 13.70060152
  12.15100770  4.97415386 15.37766404
  10.34529650  6.98640939  0.11895315
  12.06235649  8.52054290  1.67851313
  10.35832920  6.70212351  3.20407954
  12.07422369  8.62515591  5.16544723
  10.24517974  6.78098926  6.87171756
  12.04740095  8.59237169  8.64970495
  10.21008636  6.74241209 10.47227215
  11.67161929  8.83051355 11.97619692
  10.29698053  6.82520477 13.69545279
  11.97075862  8.57854551 15.74459024
  10.24204319 10.32409782 17.12883439
  11.99232417 11.95977408  1.74643789
  10.31574437 10.09538644  3.71850279
  12.14871043 12.09464317  5.20190168
  10.42858017 10.33712106  6.83454038
  12.00656835 12.14855669  8.51750827
  10.37927601 10.59785297 10.09813494
  12.04383177 11.81891079 12.03089376
  10.48650996 10.30901214 13.97226219
  11.98565545 11.96074884 15.42634912
  10.40569073 13.67565290 17.21252332
  12.04709864 15.75753170  1.46576015
  10.34121911 13.97064597  3.30146656
  11.98907400 15.63430961  5.05797191
  10.25935970 13.78821634  6.89385536
  12.04102009 15.78196488  8.71826808
  10.38973719 13.82115757 10.30568863
  12.34475965 15.57763003 12.05325501
  10.66627786 13.81160951 13.63239269
  12.13348133 15.50296442 15.53188042
  13.76371722  0.06061951 16.94756148
  15.78607533  1.97677944  1.73679274
  13.80850172 17.19012918  3.34442549
  15.57821916  1.69922437  4.97194008
  13.92328204  0.20310597  7.02298074
  15.38704734  1.91960250  8.64683474
  13.85557075  0.20721143 10.35486780
  15.49602800  1.53366081 12.08232234
  13.93945456  0.01823254 13.82285746
  15.74218554  1.67864622 15.50080040
  13.96962301  3.33817736 17.10913676
  15.56867644  5.01481879  1.64245586
  13.79314953  3.75980229  3.59591321
  15.46913469  5.12404874  5.18760844
  13.72910021  3.33499950  6.69608076
  15.41445025  5.17018312  8.66634936
  13.61710523  3.32299217 10.69547310
  15.39643064  5.31649900 12.16184161
  13.91515343  3.31424895 13.81838255
  15.37629831  5.22733510 15.32304055
  13.58202856  6.75560663  0.00784365
  15.23062114  8.59324488  1.57177317
  13.60089725  6.80394515  3.48516345
  15.23200667  8.44340424  5.26986794
  13.53511602  6.72514275  6.89469824
  15.37093266  8.40714087  8.43365579
  13.37140374  6.76183289 10.50709265
  15.41676353  8.49361205 11.91687489
  13.51805809  6.98721922 13.68309994
  15.65371492  8.73958572 15.50720571
  13.85404078 10.42554933 16.87452311
  15.39035811 11.87091180  1.64429621
  13.64514805 10.33687728  3.50371124
  15.32849107 12.28297077  5.22704966
  13.66040194 10.33662284  6.80277103
  15.23974982 12.32627729  8.21986293
  14.06376262 10.54361098 10.06795719
  15.38892180 12.07527764 12.01725850
  13.73734141 10.34787095 13.82896459
  15.85106325 12.03449892 15.60246589
  13.72417201 13.49490817  0.19252197
  15.44052461 15.63493351  1.80813312
  13.81120133 14.07125201  3.22358160
  15.43054771 15.57813635  5.24292831
  13.49805074 14.09445564  6.90156321
  15.47634535 15.51945492  8.76584567
  13.66667434 13.63355889 10.46095982
  15.39343699 15.31223505 11.98252046
  13.72906561 13.63230971 13.94634501
  15.66551807 15.24044654 15.87632365
 


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


 use parallel FFT for orbitals z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14009

 maximum and minimum number of plane-waves per node :      1758     1745

 maximum number of plane-waves:     14009
 maximum index in each direction: 
   IXMAX=   18   IYMAX=   18   IZMAX=   18
   IXMIN=  -18   IYMIN=  -18   IZMIN=    0


 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        802.93        796.99


 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    38307. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        986. kBytes
   fftplans  :       2139. kBytes
   grid      :       3321. kBytes
   one-center:         19. kBytes
   wavefun   :       1842. kBytes
 
     INWAV:  cpu time    0.0002: real time    0.0004
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 37   NGZ = 37
  (NGX  =112   NGY  =112   NGZ  =112)
  gives a total of  50653 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     250.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator           93
 Maximum index for augmentation-charges          129 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.103
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0372: real time    0.0380


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


    POTLOK:  cpu time    0.0965: real time    0.1725
    SETDIJ:  cpu time    0.0269: real time    0.0277
     EDDAV:  cpu time    1.0302: real time    1.0489
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1558: real time    1.2522

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1106389E+03  (-0.3718628E+04)
 number of electron     250.0000000 magnetization 
 augmentation part      250.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -3.81632661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1069.37233612
  PAW double counting   =      1915.65389726     -526.05682347
  entropy T*S    EENTRO =        -0.04716252
  eigenvalues    EBANDS =       107.73650684
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -110.63885941 eV

  energy without entropy =     -110.59169689  energy(sigma->0) =     -110.61527815


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




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


     EDDAV:  cpu time    1.2942: real time    1.3160
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2965: real time    1.3188

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.3173326E+03  (-0.2631211E+03)
 number of electron     250.0000000 magnetization 
 augmentation part      250.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -3.81632661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1069.37233612
  PAW double counting   =      1915.65389726     -526.05682347
  entropy T*S    EENTRO =        -0.36247171
  eigenvalues    EBANDS =      -209.28078474
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -427.97146018 eV

  energy without entropy =     -427.60898847  energy(sigma->0) =     -427.79022432


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




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


     EDDAV:  cpu time    1.1437: real time    1.1716
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1458: real time    1.1749

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.3921657E+02  (-0.3332188E+02)
 number of electron     250.0000000 magnetization 
 augmentation part      250.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -3.81632661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1069.37233612
  PAW double counting   =      1915.65389726     -526.05682347
  entropy T*S    EENTRO =        -0.24834671
  eigenvalues    EBANDS =      -248.61147498
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -467.18802543 eV

  energy without entropy =     -466.93967872  energy(sigma->0) =     -467.06385207


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




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


     EDDAV:  cpu time    1.1285: real time    1.1468
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1308: real time    1.1490

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1307765E+01  (-0.1297821E+01)
 number of electron     250.0000000 magnetization 
 augmentation part      250.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -3.81632661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1069.37233612
  PAW double counting   =      1915.65389726     -526.05682347
  entropy T*S    EENTRO =        -0.24933353
  eigenvalues    EBANDS =      -249.91825275
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.49579001 eV

  energy without entropy =     -468.24645648  energy(sigma->0) =     -468.37112325


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




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


     EDDAV:  cpu time    1.1730: real time    1.1915
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0635: real time    0.0639
    MIXING:  cpu time    0.0064: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2664

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.2329218E-01  (-0.2326473E-01)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0346354 magnetization 

 Broyden mixing:
  rms(total) = 0.40414E+00    rms(broyden)= 0.40404E+00
  rms(prec ) = 0.78537E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -3.81632661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1069.37233612
  PAW double counting   =      1915.65389726     -526.05682347
  entropy T*S    EENTRO =        -0.24936459
  eigenvalues    EBANDS =      -249.94151386
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.51908219 eV

  energy without entropy =     -468.26971760  energy(sigma->0) =     -468.39439989


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




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


    POTLOK:  cpu time    0.0928: real time    0.1124
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.1150: real time    1.1152
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.3045: real time    1.3256

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.1207575E+01  (-0.2007366E+00)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0239614 magnetization 

 Broyden mixing:
  rms(total) = 0.27639E+00    rms(broyden)= 0.27638E+00
  rms(prec ) = 0.90854E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0551
  1.0551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -6.69483821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1067.30458194
  PAW double counting   =      2088.20278049     -699.27770406
  entropy T*S    EENTRO =        -0.27917671
  eigenvalues    EBANDS =      -247.22137163
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -467.31150684 eV

  energy without entropy =     -467.03233014  energy(sigma->0) =     -467.17191849


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




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


    POTLOK:  cpu time    0.1044: real time    0.1241
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1125: real time    1.1128
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3127: real time    1.3336

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.7230004E+00  (-0.1425088E+00)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0256483 magnetization 

 Broyden mixing:
  rms(total) = 0.17611E+00    rms(broyden)= 0.17610E+00
  rms(prec ) = 0.42233E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0228
  1.7133  0.3323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -6.67921640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1066.70215703
  PAW double counting   =      2137.02247665     -748.30115553
  entropy T*S    EENTRO =        -0.28758022
  eigenvalues    EBANDS =      -246.90425918
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.58850649 eV

  energy without entropy =     -466.30092627  energy(sigma->0) =     -466.44471638


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




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


    POTLOK:  cpu time    0.0938: real time    0.1276
    SETDIJ:  cpu time    0.0264: real time    0.0286
     EDDAV:  cpu time    1.0797: real time    1.0800
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0615: real time    0.0618
    MIXING:  cpu time    0.0052: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2693: real time    1.3058

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.2519140E+00  (-0.5875281E-01)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0325245 magnetization 

 Broyden mixing:
  rms(total) = 0.91978E-01    rms(broyden)= 0.91976E-01
  rms(prec ) = 0.13982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0846
  2.0643  0.8766  0.3129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -7.67275672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1065.46540367
  PAW double counting   =      2237.04339107     -848.75715868
  entropy T*S    EENTRO =        -0.29286650
  eigenvalues    EBANDS =      -246.45518324
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.33659254 eV

  energy without entropy =     -466.04372603  energy(sigma->0) =     -466.19015928


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




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


    POTLOK:  cpu time    0.0994: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1142: real time    1.1143
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0053: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.3091: real time    1.3240

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.3052047E-01  (-0.2022716E-01)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0384791 magnetization 

 Broyden mixing:
  rms(total) = 0.54679E-01    rms(broyden)= 0.54678E-01
  rms(prec ) = 0.10038E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1021
  2.3156  1.1830  0.3115  0.5982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.22648244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1064.58276921
  PAW double counting   =      2307.42894586     -919.44718077
  entropy T*S    EENTRO =        -0.29589066
  eigenvalues    EBANDS =      -246.44608006
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.30607207 eV

  energy without entropy =     -466.01018141  energy(sigma->0) =     -466.15812674


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




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


    POTLOK:  cpu time    0.0963: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0998: real time    1.1000
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0058: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.2922: real time    1.3136

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.8165020E-02  (-0.3753398E-02)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0403806 magnetization 

 Broyden mixing:
  rms(total) = 0.37425E-01    rms(broyden)= 0.37424E-01
  rms(prec ) = 0.85114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0510
  2.5281  1.3002  0.7310  0.3103  0.3852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.43925182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1064.10728329
  PAW double counting   =      2343.83755857     -956.00517044
  entropy T*S    EENTRO =        -0.29625826
  eigenvalues    EBANDS =      -246.55088701
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.29790704 eV

  energy without entropy =     -466.00164878  energy(sigma->0) =     -466.14977791


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




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


    POTLOK:  cpu time    0.0962: real time    0.1141
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    1.1041: real time    1.1044
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0057: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2983: real time    1.3163

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.9079070E-02  (-0.1094420E-02)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0417277 magnetization 

 Broyden mixing:
  rms(total) = 0.17027E-01    rms(broyden)= 0.17027E-01
  rms(prec ) = 0.25648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0694
  2.7500  1.2129  1.2129  0.6158  0.3059  0.3189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.62934089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.65658845
  PAW double counting   =      2376.98957652     -989.28891490
  entropy T*S    EENTRO =        -0.29602939
  eigenvalues    EBANDS =      -246.67091607
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28882797 eV

  energy without entropy =     -465.99279858  energy(sigma->0) =     -466.14081328


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




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


    POTLOK:  cpu time    0.0856: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0881: real time    1.0883
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0060: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.2702: real time    1.3017

 eigenvalue-minimisations  :   568
 total energy-change (2. order) : 0.5566960E-03  (-0.4189073E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0430936 magnetization 

 Broyden mixing:
  rms(total) = 0.68914E-02    rms(broyden)= 0.68911E-02
  rms(prec ) = 0.13017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0807
  2.8211  1.3940  1.3940  0.7501  0.5826  0.3173  0.3057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.76306571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.35120579
  PAW double counting   =      2396.90602040    -1009.27906292
  entropy T*S    EENTRO =        -0.29610447
  eigenvalues    EBANDS =      -246.76823801
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28827128 eV

  energy without entropy =     -465.99216681  energy(sigma->0) =     -466.14021905


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




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


    POTLOK:  cpu time    0.0858: real time    0.2830
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.1032: real time    1.1035
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0064: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.2861: real time    1.4842

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.6562620E-05  (-0.8302496E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0434698 magnetization 

 Broyden mixing:
  rms(total) = 0.46659E-02    rms(broyden)= 0.46658E-02
  rms(prec ) = 0.14075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0309
  2.8493  1.5274  1.4124  0.8310  0.5967  0.3054  0.3173  0.4078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.79494367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.27242925
  PAW double counting   =      2400.24336254    -1012.62339088
  entropy T*S    EENTRO =        -0.29616045
  eigenvalues    EBANDS =      -246.80808822
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28826472 eV

  energy without entropy =     -465.99210426  energy(sigma->0) =     -466.14018449


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




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


    POTLOK:  cpu time    0.0947: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0775: real time    1.0776
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.2693: real time    1.2875

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.2159226E-03  (-0.2957221E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0436690 magnetization 

 Broyden mixing:
  rms(total) = 0.19336E-02    rms(broyden)= 0.19335E-02
  rms(prec ) = 0.35324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0592
  2.8948  2.0372  1.1732  1.1732  0.7363  0.5858  0.3195  0.3035  0.3096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.80933085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.22923937
  PAW double counting   =      2401.36940415    -1013.74834793
  entropy T*S    EENTRO =        -0.29607268
  eigenvalues    EBANDS =      -246.83784732
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28804879 eV

  energy without entropy =     -465.99197611  energy(sigma->0) =     -466.14001245


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




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


    POTLOK:  cpu time    0.0965: real time    0.1128
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1136: real time    1.1138
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.3075: real time    1.3247

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.3668310E-04  (-0.1096605E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0438524 magnetization 

 Broyden mixing:
  rms(total) = 0.87098E-03    rms(broyden)= 0.87094E-03
  rms(prec ) = 0.16357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0498
  2.9213  2.0763  1.2787  1.2787  0.8193  0.6227  0.5728  0.3187  0.3078  0.3021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.80925855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.21178866
  PAW double counting   =      2401.05984488    -1013.43289402
  entropy T*S    EENTRO =        -0.29595966
  eigenvalues    EBANDS =      -246.86134132
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28801211 eV

  energy without entropy =     -465.99205245  energy(sigma->0) =     -466.14003228


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




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


    POTLOK:  cpu time    0.0989: real time    0.1170
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.1148: real time    1.1150
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0626: real time    0.0628
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.3130: real time    1.3322

 eigenvalue-minimisations  :   584
 total energy-change (2. order) : 0.9032609E-05  (-0.2305410E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0439081 magnetization 

 Broyden mixing:
  rms(total) = 0.56896E-03    rms(broyden)= 0.56893E-03
  rms(prec ) = 0.18050E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0224
  2.9240  2.0421  1.3294  1.3294  0.9432  0.6961  0.5825  0.4710  0.3187  0.3077
  0.3022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.80896776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.20469888
  PAW double counting   =      2400.74037389    -1013.10947606
  entropy T*S    EENTRO =        -0.29594948
  eigenvalues    EBANDS =      -246.87267000
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28800308 eV

  energy without entropy =     -465.99205359  energy(sigma->0) =     -466.14002834


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




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


    POTLOK:  cpu time    0.0940: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0785: real time    1.0788
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.2707: real time    1.2999

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.5397896E-05  (-0.7374935E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0439275 magnetization 

 Broyden mixing:
  rms(total) = 0.29092E-03    rms(broyden)= 0.29091E-03
  rms(prec ) = 0.46021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0511
  2.9198  2.0681  2.0681  1.1694  1.1694  0.7914  0.6190  0.5725  0.3196  0.3106
  0.3060  0.2988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.80938479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.20284217
  PAW double counting   =      2400.59736565    -1012.96497440
  entropy T*S    EENTRO =        -0.29593145
  eigenvalues    EBANDS =      -246.87561573
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28799768 eV

  energy without entropy =     -465.99206623  energy(sigma->0) =     -466.14003195


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




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


    POTLOK:  cpu time    0.0872: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9126: real time    0.9128
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    1.0981: real time    1.1293

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.2897967E-05  (-0.2433637E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0439293 magnetization 

 Broyden mixing:
  rms(total) = 0.96880E-04    rms(broyden)= 0.96871E-04
  rms(prec ) = 0.15113E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0669
  2.9235  2.3219  1.8646  1.2380  1.2380  1.0851  0.7809  0.6123  0.5722  0.3191
  0.3099  0.3055  0.2987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.81088486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.20193197
  PAW double counting   =      2400.37124672    -1012.73690374
  entropy T*S    EENTRO =        -0.29594821
  eigenvalues    EBANDS =      -246.87695793
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28799478 eV

  energy without entropy =     -465.99204657  energy(sigma->0) =     -466.14002068


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




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


    POTLOK:  cpu time    0.0849: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.7017: real time    0.7019
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.8148: real time    0.8409

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.6861364E-06  (-0.4480601E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0439293 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.08850769
  Ewald energy   TEWEN  =     -1891.80839330
  -Hartree energ DENC   =        -8.81091964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1063.20179501
  PAW double counting   =      2400.28724196    -1012.65220769
  entropy T*S    EENTRO =        -0.29594799
  eigenvalues    EBANDS =      -246.87775094
  atomic energy  EATOM  =      1324.98327082
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.28799410 eV

  energy without entropy =     -465.99204610  energy(sigma->0) =     -466.14002010


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748
  (the norm of the test charge is              1.0000)
       1 -30.5782       2 -30.5067       3 -30.4995       4 -30.6211       5 -30.6210
       6 -30.6887       7 -30.7299       8 -30.6803       9 -30.6759      10 -30.4856
      11 -30.5338      12 -30.5744      13 -30.6024      14 -30.6822      15 -30.6122
      16 -30.6277      17 -30.5729      18 -30.4545      19 -30.5455      20 -30.4691
      21 -30.6387      22 -30.5447      23 -30.5412      24 -30.6429      25 -30.6895
      26 -30.7310      27 -30.6531      28 -30.6029      29 -30.5361      30 -30.6403
      31 -30.5437      32 -30.6086      33 -30.6451      34 -30.6335      35 -30.6580
      36 -30.6366      37 -30.6421      38 -30.6318      39 -30.6729      40 -30.6149
      41 -30.6094      42 -30.5916      43 -30.6188      44 -30.5483      45 -30.5679
      46 -30.6541      47 -30.5614      48 -30.6713      49 -30.6650      50 -30.6323
      51 -30.6901      52 -30.6375      53 -30.5104      54 -30.5179      55 -30.6036
      56 -30.6289      57 -30.6887      58 -30.6372      59 -30.6258      60 -30.6331
      61 -30.4447      62 -30.5482      63 -30.5803      64 -30.5188      65 -30.6459
      66 -30.7217      67 -30.6722      68 -30.6054      69 -30.4897      70 -30.5830
      71 -30.6024      72 -30.5894      73 -30.6917      74 -30.6474      75 -30.6997
      76 -30.7043      77 -30.6422      78 -30.6346      79 -30.5200      80 -30.6263
      81 -30.5977      82 -30.6906      83 -30.5718      84 -30.5986      85 -30.6934
      86 -30.6097      87 -30.6092      88 -30.5318      89 -30.7243      90 -30.6425
      91 -30.6600      92 -30.6560      93 -30.5989      94 -30.5577      95 -30.6247
      96 -30.5861      97 -30.5396      98 -30.5651      99 -30.6194     100 -30.7049
     101 -30.7249     102 -30.7140     103 -30.6263     104 -30.5217     105 -30.5228
     106 -30.6779     107 -30.6008     108 -30.4948     109 -30.6411     110 -30.5872
     111 -30.6425     112 -30.5704     113 -30.5247     114 -30.4972     115 -30.6181
     116 -30.5928     117 -30.6026     118 -30.4862     119 -30.5841     120 -30.6726
     121 -30.5116     122 -30.4319     123 -30.5231     124 -30.5441     125 -30.6108
     126 -30.5609     127 -30.4902     128 -30.5896     129 -30.6752     130 -30.5720
     131 -30.6337     132 -30.5985     133 -30.5328     134 -30.6382     135 -30.6531
     136 -30.6553     137 -30.6502     138 -30.6111     139 -30.5695     140 -30.5857
     141 -30.6658     142 -30.6531     143 -30.6462     144 -30.5943     145 -30.5721
     146 -30.6231     147 -30.6620     148 -30.6191     149 -30.5134     150 -30.6038
     151 -30.5689     152 -30.6817     153 -30.5668     154 -30.5535     155 -30.6414
     156 -30.5406     157 -30.5983     158 -30.5562     159 -30.5911     160 -30.5427
     161 -30.7391     162 -30.5832     163 -30.5684     164 -30.5889     165 -30.4922
     166 -30.5827     167 -30.5225     168 -30.5002     169 -30.5422     170 -30.6306
     171 -30.5585     172 -30.5471     173 -30.5189     174 -30.5033     175 -30.5854
     176 -30.6425     177 -30.5533     178 -30.6701     179 -30.5706     180 -30.6085
     181 -30.5151     182 -30.6414     183 -30.6106     184 -30.6107     185 -30.4933
     186 -30.5749     187 -30.6187     188 -30.5001     189 -30.5206     190 -30.5382
     191 -30.5852     192 -30.5845     193 -30.6021     194 -30.6216     195 -30.6747
     196 -30.6508     197 -30.6417     198 -30.6215     199 -30.5563     200 -30.4980
     201 -30.6373     202 -30.5772     203 -30.6665     204 -30.6434     205 -30.5541
     206 -30.5459     207 -30.4885     208 -30.6032     209 -30.5103     210 -30.5722
     211 -30.5682     212 -30.5186     213 -30.5685     214 -30.5780     215 -30.5844
     216 -30.6795     217 -30.6165     218 -30.5875     219 -30.5016     220 -30.6635
     221 -30.6413     222 -30.6512     223 -30.4976     224 -30.6049     225 -30.5904
     226 -30.6519     227 -30.6948     228 -30.6536     229 -30.6647     230 -30.6279
     231 -30.5719     232 -30.5852     233 -30.6323     234 -30.6015     235 -30.5365
     236 -30.5807     237 -30.6633     238 -30.6450     239 -30.5687     240 -30.5758
     241 -30.5849     242 -30.6373     243 -30.6194     244 -30.5220     245 -30.6364
     246 -30.5512     247 -30.5295     248 -30.5634     249 -30.6417     250 -30.7221
 
 
 
 E-fermi :   0.5270     XC(G=0):  -6.7491     alpha+bet : -7.1960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1796      2.00000
      2      -2.8103      2.00000
      3      -2.8093      2.00000
      4      -2.8025      2.00000
      5      -2.7980      2.00000
      6      -2.7930      2.00000
      7      -2.7825      2.00000
      8      -2.4482      2.00000
      9      -2.4410      2.00000
     10      -2.4380      2.00000
     11      -2.4319      2.00000
     12      -2.4268      2.00000
     13      -2.4232      2.00000
     14      -2.4175      2.00000
     15      -2.4159      2.00000
     16      -2.4080      2.00000
     17      -2.4049      2.00000
     18      -2.3999      2.00000
     19      -2.3881      2.00000
     20      -2.0682      2.00000
     21      -2.0560      2.00000
     22      -2.0501      2.00000
     23      -2.0431      2.00000
     24      -2.0378      2.00000
     25      -2.0266      2.00000
     26      -2.0209      2.00000
     27      -2.0151      2.00000
     28      -1.6644      2.00000
     29      -1.6542      2.00000
     30      -1.6461      2.00000
     31      -1.6452      2.00000
     32      -1.6376      2.00000
     33      -1.6288      2.00000
     34      -1.3215      2.00000
     35      -1.3190      2.00000
     36      -1.3127      2.00000
     37      -1.3087      2.00000
     38      -1.3038      2.00000
     39      -1.2999      2.00000
     40      -1.2993      2.00000
     41      -1.2936      2.00000
     42      -1.2914      2.00000
     43      -1.2888      2.00000
     44      -1.2832      2.00000
     45      -1.2811      2.00000
     46      -1.2794      2.00000
     47      -1.2760      2.00000
     48      -1.2733      2.00000
     49      -1.2689      2.00000
     50      -1.2650      2.00000
     51      -1.2645      2.00000
     52      -1.2609      2.00000
     53      -1.2568      2.00000
     54      -1.2519      2.00000
     55      -1.2460      2.00000
     56      -1.2412      2.00000
     57      -1.2371      2.00000
     58      -0.9482      2.00000
     59      -0.9430      2.00000
     60      -0.9398      2.00000
     61      -0.9385      2.00000
     62      -0.9289      2.00000
     63      -0.9259      2.00000
     64      -0.9204      2.00000
     65      -0.9154      2.00000
     66      -0.9128      2.00000
     67      -0.9082      2.00000
     68      -0.9074      2.00000
     69      -0.9040      2.00000
     70      -0.8985      2.00000
     71      -0.8928      2.00000
     72      -0.8899      2.00000
     73      -0.8874      2.00000
     74      -0.8843      2.00000
     75      -0.8799      2.00000
     76      -0.8747      2.00000
     77      -0.8743      2.00000
     78      -0.8726      2.00000
     79      -0.8634      2.00000
     80      -0.8573      2.00000
     81      -0.8529      2.00000
     82      -0.2654      2.00000
     83      -0.2636      2.00000
     84      -0.2591      2.00000
     85      -0.2576      2.00000
     86      -0.2480      2.00000
     87      -0.2418      2.00000
     88      -0.2397      2.00000
     89      -0.2371      2.00000
     90      -0.2327      2.00000
     91      -0.2299      2.00000
     92      -0.2236      2.00000
     93      -0.2174      2.00000
     94       0.0933      2.00000
     95       0.0990      2.00000
     96       0.1128      2.00000
     97       0.1234      2.00000
     98       0.1261      2.00000
     99       0.1306      2.00000
    100       0.1377      2.00000
    101       0.1468      2.00000
    102       0.1565      2.00000
    103       0.1580      2.00000
    104       0.1623      2.00000
    105       0.1640      2.00000
    106       0.1693      2.00000
    107       0.1742      2.00000
    108       0.1811      2.00000
    109       0.1895      2.00000
    110       0.1936      1.99999
    111       0.1959      1.99999
    112       0.2010      1.99999
    113       0.2114      1.99999
    114       0.2170      1.99999
    115       0.2200      1.99999
    116       0.2292      1.99998
    117       0.2333      1.99998
    118       0.2875      1.99981
    119       0.3000      1.99969
    120       0.3093      1.99956
    121       0.3139      1.99947
    122       0.3219      1.99928
    123       0.3310      1.99898
    124       0.5445      0.67368
    125       0.5508      0.57020
    126       0.5558      0.49458
    127       0.5676      0.34475
    128       0.5752      0.26818
    129       0.5780      0.24459
    130       0.5798      0.22956
    131       0.5824      0.21034
    132       0.5872      0.17788
    133       0.5909      0.15582
    134       0.5968      0.12584
    135       0.6051      0.09285
    136       0.6082      0.08295
    137       0.6140      0.06679
    138       0.6169      0.05985
    139       0.6202      0.05289
    140       0.6308      0.03542
    141       0.6389      0.02608
    142       0.6402      0.02479
    143       0.6466      0.01942
    144       0.6480      0.01838
    145       0.6599      0.01163
    146       0.6631      0.01029
    147       0.6751      0.00649
    148       0.8353      0.00001
    149       0.8465      0.00001
    150       0.8547      0.00001
    151       0.8604      0.00001
    152       0.8638      0.00000
    153       0.8713      0.00000
    154       0.8777      0.00000
    155       0.8866      0.00000
    156       0.8875      0.00000
    157       0.8909      0.00000
    158       0.9039      0.00000
    159       0.9074      0.00000
    160       0.9145      0.00000
    161       0.9220      0.00000
    162       0.9272      0.00000
    163       0.9416      0.00000
    164       0.9438      0.00000
    165       0.9501      0.00000
    166       0.9525      0.00000
    167       0.9626      0.00000
    168       0.9644      0.00000
    169       0.9710      0.00000
    170       0.9730      0.00000
    171       0.9809      0.00000
    172       0.9964      0.00000
    173       0.9993      0.00000
    174       1.0090      0.00000
    175       1.0122      0.00000
    176       1.0202      0.00000
    177       1.0257      0.00000
    178       1.0273      0.00000
    179       1.0391      0.00000
    180       1.0491      0.00000
    181       1.0541      0.00000
    182       1.0579      0.00000
    183       1.0750      0.00000
    184       1.2871      0.00000
    185       1.3134      0.00000
    186       1.3140      0.00000
    187       1.3251      0.00000
    188       1.3278      0.00000
    189       1.3384      0.00000
    190       1.3454      0.00000
    191       1.3549      0.00000
    192       1.3625      0.00000
    193       1.3705      0.00000
    194       1.3764      0.00000
    195       1.3788      0.00000
    196       1.3864      0.00000
    197       1.4028      0.00000
    198       1.4072      0.00000
    199       1.4088      0.00000
    200       1.4156      0.00000
    201       1.4305      0.00000
    202       1.4365      0.00000
    203       1.4376      0.00000
    204       1.4437      0.00000
    205       1.4457      0.00000
    206       1.4507      0.00000
    207       1.4575      0.00000
    208       1.4687      0.00000
    209       1.4789      0.00000
    210       1.4835      0.00000
    211       1.4910      0.00000
    212       1.5016      0.00000
    213       1.5154      0.00000
    214       1.5199      0.00000
    215       1.5325      0.00000
    216       2.6644      0.00000
    217       2.7046      0.00000
    218       2.7326      0.00000
    219       2.7446      0.00000
    220       2.7514      0.00000
    221       2.7708      0.00000
    222       2.7770      0.00000
    223       2.7882      0.00000
    224       2.7983      0.00000
    225       2.8029      0.00000
    226       2.8125      0.00000
    227       2.8168      0.00000
    228       2.8372      0.00000
    229       2.8445      0.00000
    230       2.8463      0.00000
    231       2.8610      0.00000
    232       2.8733      0.00000
    233       2.8862      0.00000
    234       2.8886      0.00000
    235       2.8937      0.00000
    236       2.9063      0.00000
    237       2.9132      0.00000
    238       2.9178      0.00000
    239       2.9382      0.00000
    240       2.9428      0.00000
    241       2.9527      0.00000
    242       2.9622      0.00000
    243       2.9723      0.00000
    244       2.9919      0.00000
    245       3.0201      0.00000
    246       3.0504      0.00000
    247       3.0569      0.00000
    248       3.0681      0.00000
    249       3.0940      0.00000
    250       3.1548      0.00000
    251       3.2129      0.00000
    252       3.2401      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
  1.158   5.301   0.000   0.000  -0.001
  5.301  23.093   0.001   0.000  -0.002
  0.000   0.001  -0.467  -0.000   0.000
  0.000   0.000  -0.000  -0.467  -0.000
 -0.001  -0.002   0.000  -0.000  -0.467
 total augmentation occupancy for first ion, spin component:           1
  1.180  -0.024   0.006   0.020   0.011
 -0.024   0.000  -0.000  -0.000  -0.000
  0.006  -0.000   0.049  -0.001   0.001
  0.020  -0.000  -0.001   0.048   0.001
  0.011  -0.000   0.001   0.001   0.047


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


    CHARGE:  cpu time    0.0704: real time    0.0704
    FORLOC:  cpu time    0.2152: real time    0.2154
    FORNL :  cpu time    0.3351: real time    0.3358
    STRESS:  cpu time    0.1257: real time    0.1264
    FORCOR:  cpu time    0.2934: real time    0.2940
    FORHAR:  cpu time    0.2249: real time    0.2253
    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    32.08851    32.08851    32.08851
  Ewald    -630.74863  -630.96514  -630.12225     0.86206    -1.15583     0.39086
  Hartree     3.04661     2.92749     2.83633     0.26338    -0.38359     0.20904
  E(xc)    -438.80524  -438.81158  -438.78717     0.00240     0.01324     0.00837
  Local      26.93477    28.41456    28.57210    -0.54751     1.05730    -0.31789
  n-local   374.68746   374.68746   374.68746     0.00000     0.00000     0.00000
  augment    17.00982    17.00982    17.00982     0.00000     0.00000     0.00000
  Kinetic   618.66777   619.60716   617.83964    -0.06955    -0.28707    -0.14881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.88108     4.95826     4.12443     0.51078    -0.75595     0.14156
  in kB       0.90466     1.55689     1.29507     0.16038    -0.23737     0.04445
  external pressure =        1.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.03 kB
  total pressure  =      2.28 kB
  Total+kin.     1.922       2.560       2.371       0.126      -0.159       0.115

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      180.00
  volume of cell :     5102.48
      direct lattice vectors                 reciprocal lattice vectors
    17.215800000  0.000000000  0.000000000     0.058086177  0.000000000  0.000000000
     0.000000000 17.215800000  0.000000000     0.000000000  0.058086177  0.000000000
     0.000000000  0.000000000 17.215800000     0.000000000  0.000000000  0.058086177

  length of vectors
    17.215800000 17.215800000 17.215800000     0.058086177  0.058086177  0.058086177


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.340E+00 0.516E+00 0.528E+00   -.244E+00 -.537E+00 -.500E+00   -.138E+00 -.786E-01 -.249E+00   0.115E-04 -.127E-04 -.572E-04
   -.223E+00 0.325E+00 -.552E+00   0.151E+00 -.346E+00 0.473E+00   0.374E-01 -.462E-01 0.240E+00   -.397E-04 -.267E-04 -.696E-04
   0.328E+00 -.193E+00 0.169E-01   -.305E+00 0.288E+00 0.287E-01   -.149E+00 0.816E-01 -.888E-02   -.321E-04 -.116E-04 -.487E-04
   0.167E+00 -.605E+00 -.641E+00   -.109E+00 0.513E+00 0.587E+00   -.704E-01 0.331E+00 0.140E+00   -.376E-04 -.138E-04 -.250E-04
   -.422E+00 -.436E+00 -.753E+00   0.411E+00 0.380E+00 0.718E+00   0.631E-01 0.171E+00 0.308E+00   -.602E-04 -.163E-04 0.218E-04
   -.263E+00 0.619E+00 -.139E+00   0.259E+00 -.508E+00 0.159E+00   0.707E-01 -.283E+00 0.162E-02   -.580E-04 -.114E-04 0.455E-04
   -.993E+00 -.109E+00 -.297E+00   0.860E+00 0.715E-01 0.321E+00   0.243E+00 0.743E-01 0.129E+00   -.496E-04 -.340E-04 0.582E-04
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   -.744E-01 0.303E+00 -.310E+00   0.856E-01 -.226E+00 0.345E+00   -.133E+00 -.147E+00 0.205E+00   0.578E-04 0.101E-03 -.146E-05
   -.141E+00 -.305E-01 -.671E+00   0.199E+00 0.557E-01 0.568E+00   0.882E-01 0.309E-01 0.254E+00   0.517E-05 0.690E-04 -.417E-04
   -.518E+00 -.417E+00 0.380E+00   0.516E+00 0.282E+00 -.247E+00   0.105E+00 0.101E+00 -.182E+00   0.808E-05 0.424E-04 0.440E-04
   -.310E+00 0.328E+00 0.683E+00   0.246E+00 -.308E+00 -.517E+00   0.107E-01 -.571E-01 -.367E+00   -.429E-04 0.485E-04 0.340E-04
   -.647E+00 0.149E+00 -.374E+00   0.572E+00 -.122E+00 0.388E+00   0.167E+00 -.628E-01 0.853E-01   0.670E-05 0.468E-04 0.868E-05
   -.592E+00 0.479E+00 -.382E+00   0.571E+00 -.474E+00 0.402E+00   0.103E+00 -.834E-01 0.212E+00   -.229E-04 0.527E-04 0.366E-04
   -.764E-01 0.942E+00 -.264E+00   -.462E-02 -.835E+00 0.238E+00   -.211E+00 -.320E+00 0.980E-01   0.411E-04 0.983E-04 -.230E-04
   -.677E+00 0.369E+00 -.562E+00   0.664E+00 -.311E+00 0.473E+00   0.211E+00 -.113E+00 0.278E+00   0.280E-04 0.983E-04 -.134E-04
   -.823E+00 0.544E+00 0.682E+00   0.738E+00 -.492E+00 -.520E+00   0.172E+00 -.178E+00 -.243E+00   0.613E-04 0.115E-03 -.200E-04
   -.215E+00 -.262E+00 0.923E+00   0.116E+00 0.201E+00 -.782E+00   -.176E-01 0.682E-01 -.335E+00   0.332E-04 0.903E-04 -.148E-04
   -.129E+00 -.431E+00 0.262E+00   0.160E+00 0.474E+00 -.325E+00   -.267E-01 0.224E+00 -.172E+00   0.403E-04 0.591E-04 -.244E-04
   -.175E+00 0.500E-01 0.536E+00   0.213E+00 -.997E-01 -.593E+00   0.121E+00 0.927E-02 -.278E+00   0.291E-05 0.891E-05 -.235E-04
   0.182E+00 0.780E+00 -.342E+00   -.221E+00 -.737E+00 0.332E+00   -.134E+00 -.340E+00 0.204E+00   0.715E-05 0.533E-04 0.237E-05
   0.159E+00 0.578E-01 -.289E-01   -.114E+00 -.107E+00 -.123E+00   -.121E+00 0.185E-01 -.225E-01   -.300E-04 -.161E-05 -.385E-05
   0.289E+00 -.257E+00 0.421E-02   -.129E+00 0.110E+00 -.593E-01   -.609E-01 0.128E+00 0.561E-01   0.242E-04 0.142E-04 0.223E-04
   -.520E-01 -.665E-01 -.140E+00   0.797E-01 0.871E-02 0.152E-01   -.198E+00 0.500E-01 0.331E-01   -.240E-04 -.953E-05 0.549E-04
   0.195E+00 -.190E+00 0.213E+00   -.901E-01 0.145E+00 -.267E+00   -.198E+00 0.131E+00 -.147E+00   0.452E-04 0.504E-04 0.111E-04
   -.665E+00 -.376E-01 -.537E+00   0.632E+00 0.113E+00 0.421E+00   0.163E+00 0.872E-01 0.189E+00   0.162E-04 0.546E-05 0.119E-04
   -.101E+01 -.225E+00 -.274E+00   0.862E+00 0.181E+00 0.761E-01   0.336E+00 0.987E-01 0.163E+00   0.484E-04 0.681E-04 -.211E-04
   0.111E+00 -.553E-01 0.447E+00   -.820E-01 0.884E-01 -.541E+00   -.132E+00 0.113E+00 -.118E+00   0.344E-04 0.229E-04 -.435E-04
 -----------------------------------------------------------------------------------------------
   -.164E+00 -.121E+00 -.279E-01   -.344E-13 -.111E-13 0.120E-13   0.166E+00 0.105E+00 0.130E-01   0.768E-04 -.777E-04 -.321E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.11618      0.11427      0.17353        -0.041610     -0.099049     -0.221028
      1.73620      1.87412      1.66358        -0.035132     -0.067720      0.161206
      0.16093     17.00361      3.33949        -0.126713      0.176370      0.036615
      1.65431      1.51917      5.16939        -0.013003      0.239576      0.086110
     17.16452     17.09148      6.77861         0.051762      0.114302      0.273770
      1.76507      1.85987      8.47908         0.066678     -0.172257      0.021708
     17.18254      0.09165     10.14351         0.109369      0.036651      0.154066
      1.70385      1.95501     12.28631        -0.004681     -0.271115     -0.102225
     17.19269     17.07315     13.84314         0.089140     -0.028302     -0.015274
      1.67919      1.89936     15.46529        -0.049563     -0.050891      0.030172
      0.20955      3.64704     17.20500        -0.194412     -0.055358     -0.205263
      1.74820      5.17370      1.60412         0.041150      0.077950      0.156622
     17.19581      3.63254      3.57258         0.168253     -0.070526     -0.120725
      1.66401      5.17593      5.24830        -0.042230      0.029862      0.082508
     17.15970      3.53863      7.04392        -0.071630     -0.133429     -0.268381
      1.83951      4.96370      8.51983         0.030573      0.192482      0.065095
      0.02771      3.43013     10.34239        -0.053552      0.062926      0.098227
      1.81485      5.13735     12.15533        -0.065155     -0.078635     -0.078018
     17.19625      3.51527     13.78992        -0.093830      0.053873     -0.040913
      1.89398      5.15424     15.38852        -0.235973      0.147014      0.228226
      0.00750      7.03905      0.17728         0.054998     -0.091659     -0.199762
      1.63271      8.77858      2.08933         0.016999     -0.101571     -0.267731
     16.92910      6.90403      3.27729         0.081198     -0.051068      0.152580
      1.41568      8.62439      5.12367         0.126601     -0.076577      0.142593
     17.15493      6.87462      7.04921         0.098900     -0.128689     -0.179924
      1.66949      8.55922      8.58644         0.106552      0.026582      0.025401
      0.07692      6.67960     10.49114        -0.032326      0.072848     -0.246458
      1.59508      8.63456     11.90233         0.198750     -0.013535      0.020957
      0.11245      6.75147     13.76587        -0.089101      0.211058      0.039865
      1.65224      8.73631     15.43171         0.057110      0.034051     -0.138116
      0.18657     10.31461      0.06514        -0.139771     -0.038275     -0.006052
      1.55846     11.87432      1.88120         0.189590      0.196325      0.079955
     16.97543     10.32679      3.60084        -0.105722      0.067319      0.004838
      1.83696     12.21655      5.08516        -0.169539     -0.068242      0.155544
     17.15716     10.46096      6.88387        -0.089224     -0.046867     -0.010613
      1.77311     12.10207      8.53106        -0.068479     -0.071256     -0.073161
     17.07019     10.26316     10.16466         0.034695      0.143772     -0.058732
      1.62857     12.12462     11.88261         0.037980     -0.100150      0.105077
     17.12746     10.10932     13.55474         0.011615      0.276209      0.039569
      1.78340     12.19140     15.31615        -0.027117     -0.170226      0.128423
      0.11181     13.67958      0.20820         0.024863     -0.010293      0.069613
      1.89270     15.59250      1.54460         0.005940     -0.065563      0.106840
      0.03814     13.82563      3.41895        -0.135082     -0.001117     -0.054608
      1.70556     15.49362      5.07171         0.020580     -0.100499      0.239599
     17.02479     13.86812      6.80561         0.302056      0.045156      0.026246
      1.63421     15.30834      8.72805         0.100208      0.088016     -0.112608
     17.04403     13.66785     10.23240         0.007790     -0.091306     -0.028685
      1.67833     15.41941     11.90129         0.039449      0.089371      0.004029
      0.17398     13.90010     13.73487        -0.229587     -0.088276     -0.029948
      1.80426     15.35088     15.60195        -0.013676      0.139090      0.069382
      3.38284      0.31355     17.05436         0.138617     -0.246973      0.163676
      5.18215      1.93122      1.73594        -0.043330     -0.208420     -0.008389
      3.34864     17.18017      3.54662         0.125839      0.106011     -0.219780
      5.10280      1.60934      5.11379        -0.020174     -0.074984     -0.038225
      3.46083     16.99450      6.98553        -0.106360      0.045533     -0.086736
      5.15535      1.55480      8.40922        -0.002201      0.243087      0.166388
      3.51363      0.05929     10.41199        -0.167671     -0.009177     -0.090500
      5.13450      1.67441     12.16693        -0.027297      0.176775     -0.012957
      3.34660      0.13671     13.91693         0.050676     -0.214740     -0.082541
      5.27227      1.69910     15.52684         0.005200      0.077633      0.014543
      3.47422      3.49495      0.00369         0.059548      0.040190     -0.061855
      5.06720      5.32586      1.84219        -0.030409     -0.015731     -0.111912
      3.30547      3.36408      3.45048         0.098869      0.120177      0.063248
      5.19933      5.25827      4.95438        -0.023708     -0.012283      0.088783
      3.62894      3.44716      6.60565        -0.143412      0.002237      0.115135
      5.27215      4.98647      8.61462        -0.118645      0.061647     -0.075281
      3.36533      3.37904     10.49115         0.195123     -0.012796     -0.147152
      5.10305      5.17219     12.15386         0.003496      0.078267     -0.033962
      3.54410      3.61526     13.96859         0.116398     -0.229551     -0.055098
      5.04300      5.52168     15.80179         0.192782     -0.128559     -0.218429
      3.24502      7.20957     17.08228        -0.110686     -0.149893      0.271966
      5.07946      8.65451      1.62285        -0.010198     -0.093078      0.148893
      3.06464      6.79198      3.54342         0.201655      0.148169     -0.088524
      5.26619      8.43488      4.91076        -0.074128      0.075746      0.046834
      3.60648      6.95228      6.76383        -0.120004     -0.069208      0.123877
      5.35747      8.41408      8.70877        -0.088957      0.139084      0.014857
      3.40464      6.79747     10.32746         0.017304     -0.057029     -0.104070
      5.05680      8.55828     11.82124         0.095315      0.053823      0.201812
      3.33087      6.84639     13.76963         0.136276      0.304772     -0.048170
      5.19237      8.59955     15.49917        -0.006585      0.142404     -0.058257
      3.33298     10.39296      0.10627         0.057384      0.006619     -0.121011
      5.20848     11.99932      1.85463         0.019657      0.007913     -0.021489
      3.41175     10.46107      3.51608         0.049926     -0.180081      0.002067
      5.21707     11.88188      5.20052         0.119642      0.218760     -0.026554
      3.46223     10.21036      6.67719        -0.001911     -0.054739      0.192699
      5.23308     12.06080      8.53753         0.067805     -0.084109     -0.013718
      3.56373     10.38388     10.24818        -0.162704     -0.073086     -0.102636
      5.12032     12.14504     11.96940         0.077681     -0.116770      0.093423
      3.43452     10.47653     13.55345        -0.039960     -0.164537      0.099014
      5.15110     12.03791     15.48125         0.071629     -0.034065      0.075397
      3.51478     13.55698      0.20062        -0.060383      0.084330     -0.076475
      5.13557     15.58923      1.77086         0.063805      0.039010     -0.108776
      3.55540     14.02841      3.49950        -0.009422     -0.290533     -0.031228
      5.32651     15.62054      5.17890        -0.218209     -0.082167     -0.151580
      3.62983     13.78623      6.92322        -0.102185      0.058020     -0.101004
      5.29745     15.51182      8.70509        -0.032240     -0.068514      0.097285
      3.47340     13.58473     10.30281        -0.003534      0.227135     -0.050237
      5.03835     15.42804     12.08915         0.080247      0.187921     -0.142978
      3.56593     13.95710     13.81671        -0.068265     -0.134149     -0.028005
      5.47875     15.27041     15.71578        -0.321935      0.078003     -0.041939
      7.01722     17.03067      0.04623         0.045508      0.231970     -0.033678
      8.69518      1.74390      1.67797        -0.078884      0.004094      0.060758
      6.84452      0.12740      3.43142         0.154426     -0.095502     -0.126050
      8.75152      1.73827      5.06886        -0.197769     -0.236731      0.176685
      6.85883     17.10908      6.81904         0.201581      0.200832      0.084057
      8.56566      1.85719      8.59603        -0.029310     -0.069923     -0.043672
      6.86829      0.26112     10.41484         0.008432     -0.128903     -0.047475
      8.62325      1.64467     12.34215        -0.123579      0.049299     -0.039004
      6.61208     17.10761     13.78765         0.214522     -0.015035      0.109659
      8.57076      1.85535     15.55609        -0.076132     -0.152462     -0.190393
      6.76512      3.54701     17.17031         0.078875     -0.008805      0.131362
      8.47912      5.29958      1.77474         0.140985     -0.479786     -0.133991
      6.87329      3.41698      3.53861         0.007522     -0.021275     -0.172093
      8.49014      5.15398      5.12645         0.089641      0.063361      0.023330
      6.81681      3.26976      6.58696         0.100773      0.127388      0.230116
      8.75243      4.94855      8.63213        -0.118454      0.122229     -0.169314
      6.93753      3.67059     10.44078        -0.082182     -0.397533      0.023896
      8.55323      4.92833     12.27247         0.053182      0.302504     -0.156350
      6.83384      3.45522     13.77102        -0.156835      0.030020      0.149595
      8.51552      5.11124     15.51591         0.085233      0.135395     -0.004791
      7.02699      6.97934      0.12905        -0.128866      0.012616     -0.191769
      8.52254      8.53425      1.80389         0.304910      0.119863      0.077445
      7.00037      6.87329      3.30210        -0.105919      0.093833      0.191972
      8.65051      8.51208      5.28473        -0.052252     -0.091624     -0.178686
      6.99110      6.85734      6.99875        -0.043918     -0.137380     -0.030564
      8.85429      8.59026      8.63655        -0.153727     -0.006561      0.062547
      7.01048      6.69631     10.48521        -0.002013      0.087294     -0.152523
      8.66573      8.64603     11.91651         0.067458      0.168844      0.124410
      6.99554      7.09337     13.58059        -0.167272     -0.201435      0.122104
      8.52789      8.71959     15.34170         0.110208     -0.131653      0.061775
      7.14804     10.20303      0.10046        -0.253446      0.253171     -0.109928
      8.98235     11.69734      1.97297        -0.268916      0.328931     -0.086948
      6.85794     10.30172      3.37280         0.094331     -0.055380      0.099824
      8.59673     11.88302      5.22326         0.002904      0.153518     -0.057328
      6.94084     10.06940      6.87427        -0.085770      0.080421      0.014606
      8.35021     12.16894      8.45904         0.154142     -0.049722      0.078678
      7.05362     10.35043     10.42388        -0.171996      0.041251     -0.114978
      8.76953     12.02863     12.18159         0.032361     -0.000012     -0.095370
      6.78341     10.43185     13.70420        -0.021204     -0.167283     -0.114548
      8.60999     11.99281     15.23452         0.017741      0.169976      0.232623
      7.00883     13.65622      0.19490         0.059357     -0.242086     -0.046975
      8.79524     15.31813      1.49995        -0.086949      0.302666      0.101540
      7.08730     13.80076      3.39673        -0.104145     -0.019087      0.002398
      8.65490     15.64599      5.02981        -0.006462     -0.086689      0.150785
      6.84937     13.93393      6.68478         0.089819     -0.123976      0.107549
      8.59901     15.58840      8.67517        -0.132229     -0.096329     -0.025784
      6.86886     13.74905     10.50997         0.129903      0.022757     -0.121113
      8.47428     15.66740     12.12134         0.076276     -0.197104     -0.040918
      6.87431     13.72827     13.65632         0.012899      0.009492      0.078135
      8.84548     15.27319     15.34060        -0.260369      0.052454      0.145159
     10.37302      0.14730     16.99208        -0.060316     -0.112630      0.168085
     12.32812      2.01093      1.76835        -0.155067     -0.296232      0.014831
     10.34580     17.09385      3.44863        -0.057041      0.236526     -0.356670
     12.00721      1.47041      5.05555         0.126645      0.178144      0.098917
     10.34391      0.03558      7.02951        -0.051329      0.042453     -0.135735
     12.23234      1.79787      8.55138        -0.314415      0.012579      0.187787
     10.10911      0.03195     10.42714         0.249182      0.110442     -0.029633
     11.96350      1.61163     12.25597         0.020522     -0.004236     -0.055601
     10.39394     17.02893     13.82476         0.009798      0.114283     -0.015220
     12.12814      1.61849     15.45741        -0.099745      0.228224     -0.137915
     10.38052      3.30271     17.19390         0.010941      0.218240     -0.009465
     12.06933      5.01440      1.66947        -0.050709      0.041384     -0.053750
     10.28506      3.34383      3.65738         0.115812      0.152686     -0.339656
     11.75405      5.20585      5.20723         0.215954     -0.019851     -0.114945
     10.43778      3.39865      6.75669        -0.111407     -0.108714      0.113765
     11.99234      4.90467      8.67617         0.030577      0.098243      0.005407
     10.23252      3.38564     10.47796         0.104927     -0.125157      0.034854
     12.00216      5.03633     12.22804        -0.005148      0.008653     -0.061809
     10.27023      3.52381     13.70060         0.096656     -0.265841      0.304129
     12.15101      4.97415     15.37766        -0.128009      0.090319      0.134889
     10.34530      6.98641      0.11895        -0.195778     -0.214315     -0.181314
     12.06236      8.52054      1.67851        -0.019936      0.300439      0.090932
     10.35833      6.70212      3.20408         0.001716      0.164260      0.255014
     12.07422      8.62516      5.16545        -0.077514     -0.232108      0.080437
     10.24518      6.78099      6.87172         0.106995      0.074117      0.140367
     12.04740      8.59237      8.64970         0.000351     -0.003749      0.013684
     10.21009      6.74241     10.47227         0.086182     -0.117047     -0.070528
     11.67162      8.83051     11.97620         0.305054     -0.127809     -0.112195
     10.29698      6.82520     13.69545        -0.009841      0.081692      0.147490
     11.97076      8.57855     15.74459         0.095945     -0.022733     -0.287485
     10.24204     10.32410     17.12883         0.064470     -0.039394      0.080225
     11.99232     11.95977      1.74644         0.035981     -0.113816      0.092809
     10.31574     10.09539      3.71850         0.118650      0.027174     -0.181062
     12.14871     12.09464      5.20190        -0.153119      0.147116     -0.144323
     10.42858     10.33712      6.83454        -0.076477      0.014774      0.085495
     12.00657     12.14856      8.51751         0.114790      0.020526     -0.040781
     10.37928     10.59785     10.09813        -0.174312     -0.076793      0.034231
     12.04383     11.81891     12.03089         0.097848      0.178369     -0.012551
     10.48651     10.30901     13.97226        -0.199753     -0.101671     -0.128906
     11.98566     11.96075     15.42635         0.006389      0.140556      0.151775
     10.40569     13.67565     17.21252         0.031089     -0.106552     -0.097399
     12.04710     15.75753      1.46576         0.011986     -0.135102      0.098648
     10.34122     13.97065      3.30147         0.158016     -0.260756      0.137158
     11.98907     15.63431      5.05797         0.105028     -0.064858      0.134344
     10.25936     13.78822      6.89386        -0.008861      0.155574     -0.056110
     12.04102     15.78196      8.71827         0.046991     -0.150698      0.075942
     10.38974     13.82116     10.30569        -0.088448      0.044112      0.049700
     12.34476     15.57763     12.05326        -0.201141      0.045787     -0.031390
     10.66628     13.81161     13.63239        -0.158862     -0.043029     -0.057293
     12.13348     15.50296     15.53188         0.013269     -0.125878      0.008153
     13.76372      0.06062     16.94756         0.280334      0.038449      0.299195
     15.78608      1.97678      1.73679        -0.207509     -0.207663      0.066414
     13.80850     17.19013      3.34443         0.021900      0.172712      0.015730
     15.57822      1.69922      4.97194         0.003790     -0.006633      0.050667
     13.92328      0.20311      7.02298        -0.053782     -0.199606     -0.178014
     15.38705      1.91960      8.64683         0.126629      0.008960      0.000522
     13.85557      0.20721     10.35487        -0.083932     -0.140177      0.009994
     15.49603      1.53366     12.08232         0.198633      0.163285      0.045363
     13.93945      0.01823     13.82286         0.001305     -0.156276      0.090299
     15.74219      1.67865     15.50080        -0.040736      0.070629      0.043639
     13.96962      3.33818     17.10914        -0.036468      0.050444     -0.067670
     15.56868      5.01482      1.64246        -0.178954      0.154796      0.015251
     13.79315      3.75980      3.59591        -0.068481     -0.267320     -0.076093
     15.46913      5.12405      5.18761         0.076281      0.257686      0.218631
     13.72910      3.33500      6.69608        -0.009068      0.144438     -0.015741
     15.41445      5.17018      8.66635        -0.164867     -0.029269      0.116964
     13.61711      3.32299     10.69547         0.166421      0.083786     -0.209283
     15.39643      5.31650     12.16184        -0.029161     -0.177159     -0.062141
     13.91515      3.31425     13.81838        -0.034594     -0.061759     -0.059525
     15.37630      5.22734     15.32304         0.123449      0.121350      0.219911
     13.58203      6.75561      0.00784         0.217191     -0.030052     -0.049048
     15.23062      8.59324      1.57177         0.041614      0.113749      0.101935
     13.60090      6.80395      3.48516         0.077753      0.003223     -0.102313
     15.23201      8.44340      5.26987         0.159920      0.061497     -0.056455
     13.53512      6.72514      6.89470         0.028515     -0.055292      0.012589
     15.37093      8.40714      8.43366        -0.042800      0.087327      0.213455
     13.37140      6.76183     10.50709         0.175058      0.090986     -0.136294
     15.41676      8.49361     11.91687        -0.069045      0.007935     -0.010116
     13.51806      6.98722     13.68310         0.079819      0.123056      0.132882
     15.65371      8.73959     15.50721        -0.131926     -0.279161     -0.040958
     13.85404     10.42555     16.87452        -0.121691     -0.069960      0.240170
     15.39036     11.87091      1.64430         0.146029      0.056145      0.150061
     13.64515     10.33688      3.50371         0.103599     -0.033945     -0.048687
     15.32849     12.28297      5.22705        -0.052920     -0.037719     -0.200791
     13.66040     10.33662      6.80277         0.091517     -0.035599      0.099642
     15.23975     12.32628      8.21986         0.081474     -0.078707      0.232152
     14.06376     10.54361     10.06796        -0.292035     -0.212549      0.072088
     15.38892     12.07528     12.01726         0.197456     -0.055519      0.189197
     13.73734     10.34787     13.82896         0.087246     -0.126493     -0.080515
     15.85106     12.03450     15.60247        -0.115689      0.007092     -0.194260
     13.72417     13.49491      0.19252         0.004688      0.266950     -0.234874
     15.44052     15.63493      1.80813         0.158726     -0.040409     -0.334953
     13.81120     14.07125      3.22358        -0.172301     -0.297130      0.194514
     15.43055     15.57814      5.24293        -0.076800     -0.031002     -0.174382
     13.49805     14.09446      6.90156         0.099800     -0.019428      0.001061
     15.47635     15.51945      8.76585        -0.169889     -0.007732     -0.091962
     13.66667     13.63356     10.46096        -0.093134      0.086889     -0.200859
     15.39344     15.31224     11.98252         0.130599      0.162401      0.073023
     13.72907     13.63231     13.94635         0.185475      0.055176     -0.034925
     15.66552     15.24045     15.87632        -0.103047      0.146068     -0.211556
 -----------------------------------------------------------------------------------
    total drift:                                0.001367     -0.015478     -0.014932


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.28799410 eV

  energy  without entropy=     -465.99204610  energy(sigma->0) =     -466.14002010
 


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


    POTLOK:  cpu time    0.1771: real time    0.2980


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


           RANDOM_SEED =         125554528                0                0
           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0895

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.287994  see above
  kinetic energy EKIN   =         4.957083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  154.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.007031
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323881 eV

  maximum distance moved by ions :      0.99E-03

    WAVPRE:  cpu time    0.2743: real time    0.4805
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.32        796.88

    ORTHCH:  cpu time    0.1013: real time    0.1013
     LOOP+:  cpu time   25.3520: real time   26.5092


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


    POTLOK:  cpu time    0.0837: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0117: real time    1.0120
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0622: real time    0.0624
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.1908: real time    1.2209

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2881013E-01  (-0.3402052E-01)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0437177 magnetization 

  free energy =  -0.466316804910E+03  energy without entropy=  -0.466020506737E+03


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




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


    POTLOK:  cpu time    0.0987: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1275: real time    1.1277
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0626: real time    0.0628
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3223: real time    1.3388

 eigenvalue-minimisations  :   592
 total energy-change (2. order) : 0.1750956E-02  (-0.1542071E-02)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0437839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2091
  1.2091

  free energy =  -0.466315053955E+03  energy without entropy=  -0.466018843389E+03


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




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


    POTLOK:  cpu time    0.1004: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0893: real time    1.0898
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2845: real time    1.3000

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2272825E-05  (-0.2740700E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0438242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8973
  1.4267  0.3680

  free energy =  -0.466315056228E+03  energy without entropy=  -0.466018929889E+03


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




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


    POTLOK:  cpu time    0.2049: real time    0.2123
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.1336: real time    1.1339
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.4338: real time    1.4434

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.4714885E-03  (-0.1042859E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0438364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9621
  1.6935  0.8868  0.3060

  free energy =  -0.466314584739E+03  energy without entropy=  -0.466018452816E+03


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




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


    POTLOK:  cpu time    0.0971: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1029: real time    1.1031
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0053: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.2956: real time    1.3156

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.1262862E-04  (-0.3061333E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0438365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9842
  1.7860  1.2475  0.6015  0.3018

  free energy =  -0.466314572110E+03  energy without entropy=  -0.466018453318E+03


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




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


    POTLOK:  cpu time    0.1892: real time    0.2189
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1265: real time    1.1266
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0060: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.4118: real time    1.4414

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.5696670E-06  (-0.4461245E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0438395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9498
  1.9164  1.3975  0.7062  0.3020  0.4269

  free energy =  -0.466314572680E+03  energy without entropy=  -0.466018438922E+03


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




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


    POTLOK:  cpu time    0.0802: real time    0.1190
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0912: real time    1.0914
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.3073

 eigenvalue-minimisations  :   568
 total energy-change (2. order) : 0.4082637E-05  (-0.1101837E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0438417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0099
  2.3552  1.4186  1.0501  0.6139  0.2993  0.3223

  free energy =  -0.466314568597E+03  energy without entropy=  -0.466018443799E+03


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




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


    POTLOK:  cpu time    0.1009: real time    0.1236
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0123: real time    1.0125
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1416: real time    1.1650

 eigenvalue-minimisations  :   512
 total energy-change (2. order) : 0.2591491E-06  (-0.3446473E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0438417 magnetization 

  free energy =  -0.466314568338E+03  energy without entropy=  -0.466018444675E+03


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




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


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2921: real time    0.2923
    FORHAR:  cpu time    0.2243: real time    0.2245
    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    32.08851    32.08851    32.08851
  Ewald    -630.83308  -631.01426  -630.01840     0.83478    -1.15081     0.38740
  Hartree     3.00463     2.92437     2.87911     0.27264    -0.36768     0.20363
  E(xc)    -438.80225  -438.80762  -438.78202     0.00306     0.01497     0.00849
  Local      27.06631    28.43499    28.45590    -0.55890     1.05607    -0.29787
  n-local   374.67149   374.67149   374.67149     0.00000     0.00000     0.00000
  augment    17.00910    17.00910    17.00910     0.00000     0.00000     0.00000
  Kinetic   618.66698   619.64203   617.76515    -0.08860    -0.32440    -0.14797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.87168     4.94860     4.06884     0.46298    -0.77185     0.15368
  in kB       0.90171     1.55386     1.27761     0.14538    -0.24236     0.04825
  external pressure =        1.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.04 kB
  total pressure  =      2.29 kB
  Total+kin.     1.930       2.563       2.372       0.112      -0.165       0.120


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.31456834 eV

  energy  without entropy=     -466.01844467  energy(sigma->0) =     -466.16650651
 
 d Force = 0.2657105E-01[ 0.175E-01, 0.357E-01]  d Energy = 0.2657424E-01-0.320E-05
 d Force = 0.2973514E-01[ 0.108E-01, 0.487E-01]  d Ewald  = 0.2973407E-01 0.107E-05


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


    POTLOK:  cpu time    0.1427: real time    0.1964


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.314568  see above
  kinetic energy EKIN   =         5.043479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  156.70 K)
  nose potential ES     =        -0.116111
  nose kinetic   EPS    =         0.062514
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324685 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3818: real time    0.5615
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        803.16        796.95

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.011 BETA= 0.000
     LOOP+:  cpu time   12.3416: real time   12.8042


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


    POTLOK:  cpu time    0.0824: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0563: real time    1.0565
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2335: real time    1.2741

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2542641E-01  (-0.8768990E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0442707 magnetization 

  free energy =  -0.466339995005E+03  energy without entropy=  -0.466043560163E+03


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




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


    POTLOK:  cpu time    0.0970: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.1041: real time    1.1043
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2967: real time    1.3147

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4697495E-04  (-0.5109843E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0438087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7436
  0.7436

  free energy =  -0.466340041980E+03  energy without entropy=  -0.466043672189E+03


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




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


    POTLOK:  cpu time    0.1025: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1235: real time    1.1237
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3213: real time    1.3379

 eigenvalue-minimisations  :   592
 total energy-change (2. order) : 0.1178265E-05  (-0.1406144E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0437728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8288
  1.1555  0.5020

  free energy =  -0.466340040802E+03  energy without entropy=  -0.466043671192E+03


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




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


    POTLOK:  cpu time    0.0990: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0674: real time    1.0676
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2808

 eigenvalue-minimisations  :   552
 total energy-change (2. order) : 0.1213908E-05  (-0.3256326E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0437631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0194
  1.4422  1.3110  0.3048

  free energy =  -0.466340039588E+03  energy without entropy=  -0.466043693350E+03


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




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


    POTLOK:  cpu time    0.0986: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.7226: real time    0.7228
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.8496: real time    0.8648

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.3713058E-07  (-0.1150047E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0437631 magnetization 

  free energy =  -0.466340039625E+03  energy without entropy=  -0.466043703756E+03


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




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


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3329: real time    0.3330
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2920: real time    0.2922
    FORHAR:  cpu time    0.2249: real time    0.2251
    MIXING:  cpu time    0.0051: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.92014  -631.06011  -629.91564     0.80451    -1.13908     0.38514
  Hartree     2.96066     2.92140     2.92174     0.28179    -0.34950     0.19644
  E(xc)    -438.79870  -438.80381  -438.77657     0.00372     0.01654     0.00866
  Local      27.20290    28.45467    28.34006    -0.57041     1.04773    -0.27348
  n-local   374.64896   374.64896   374.64896     0.00000     0.00000     0.00000
  augment    17.00841    17.00841    17.00841     0.00000     0.00000     0.00000
  Kinetic   618.66796   619.66967   617.69422    -0.10798    -0.35864    -0.14888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.85855     4.92770     4.00969     0.41163    -0.78295     0.16789
  in kB       0.89758     1.54730     1.25904     0.12925    -0.24584     0.05272
  external pressure =        1.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.07 kB
  total pressure  =      2.30 kB
  Total+kin.     1.949       2.575       2.385       0.097      -0.168       0.126


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.34003963 eV

  energy  without entropy=     -466.04370376  energy(sigma->0) =     -466.19187169
 
 d Force = 0.2546768E-01[ 0.161E-01, 0.348E-01]  d Energy = 0.2547129E-01-0.360E-05
 d Force = 0.3013887E-01[ 0.107E-01, 0.495E-01]  d Ewald  = 0.3013799E-01 0.880E-06


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


    POTLOK:  cpu time    0.1428: real time    0.1981


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.340040  see above
  kinetic energy EKIN   =         5.190278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  161.26 K)
  nose potential ES     =        -0.346198
  nose kinetic   EPS    =         0.169818
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326142 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3820: real time    0.5815
    FEWALD:  cpu time    0.0244: real time    0.0246

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.20        797.27

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.010
     LOOP+:  cpu time    7.9470: real time    8.3481


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


    POTLOK:  cpu time    0.0824: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4107: real time    1.4110
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0611: real time    0.0614
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5880: real time    1.6273

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.2386107E-01  (-0.4850442E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0437092 magnetization 

  free energy =  -0.466363900660E+03  energy without entropy=  -0.466067320925E+03


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




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


    POTLOK:  cpu time    0.0967: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0925: real time    1.0929
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2847: real time    1.3008

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4048780E-05  (-0.2522093E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0436796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4790
  0.4790

  free energy =  -0.466363904709E+03  energy without entropy=  -0.466067314832E+03


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




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


    POTLOK:  cpu time    0.0990: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0907: real time    1.0909
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2849: real time    1.3041

 eigenvalue-minimisations  :   568
 total energy-change (2. order) : 0.1900443E-05  (-0.8615038E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0436696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0389
  1.7735  0.3042

  free energy =  -0.466363902809E+03  energy without entropy=  -0.466067320686E+03


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




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


    POTLOK:  cpu time    0.0846: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.7479: real time    0.7482
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.8606: real time    0.8942

 eigenvalue-minimisations  :   320
 total energy-change (2. order) :-0.1244248E-06  (-0.6350622E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0436696 magnetization 

  free energy =  -0.466363902933E+03  energy without entropy=  -0.466067322683E+03


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




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


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2927: real time    0.2929
    FORHAR:  cpu time    0.2249: real time    0.2251
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.00896  -631.10214  -629.81420     0.77142    -1.12051     0.38409
  Hartree     2.91568     2.91780     2.96433     0.29029    -0.32875     0.18713
  E(xc)    -438.79456  -438.80026  -438.77074     0.00438     0.01799     0.00888
  Local      27.34289    28.47344    28.22425    -0.58143     1.03176    -0.24428
  n-local   374.63069   374.63069   374.63069     0.00000     0.00000     0.00000
  augment    17.00763    17.00763    17.00763     0.00000     0.00000     0.00000
  Kinetic   618.67102   619.69099   617.62702    -0.12766    -0.38972    -0.15165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.85289     4.90665     3.95749     0.35700    -0.78922     0.18417
  in kB       0.89581     1.54069     1.24265     0.11210    -0.24782     0.05783
  external pressure =        1.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.11 kB
  total pressure  =      2.33 kB
  Total+kin.     1.983       2.600       2.413       0.080      -0.170       0.133


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.36390293 eV

  energy  without entropy=     -466.06732268  energy(sigma->0) =     -466.21561281
 
 d Force = 0.2386346E-01[ 0.142E-01, 0.335E-01]  d Energy = 0.2386331E-01 0.148E-06
 d Force = 0.2940659E-01[ 0.933E-02, 0.495E-01]  d Ewald  = 0.2940596E-01 0.635E-06


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


    POTLOK:  cpu time    0.1427: real time    0.2010


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.363903  see above
  kinetic energy EKIN   =         5.399912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  167.77 K)
  nose potential ES     =        -0.686636
  nose kinetic   EPS    =         0.322461
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328165 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3842: real time    0.9877
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        803.12        795.51

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.016
     LOOP+:  cpu time    6.9973: real time    7.8121


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


    POTLOK:  cpu time    0.0823: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5015: real time    1.5016
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6785: real time    1.7188

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2146604E-01  (-0.5554979E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0435961 magnetization 

  free energy =  -0.466385368851E+03  energy without entropy=  -0.466088517282E+03


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




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


    POTLOK:  cpu time    0.0889: real time    0.1150
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0666: real time    1.0672
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5069878E-05  (-0.4445777E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0435724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4835
  0.4835

  free energy =  -0.466385373921E+03  energy without entropy=  -0.466088529786E+03


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




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


    POTLOK:  cpu time    0.1085: real time    0.1294
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0231: real time    1.0233
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1600: real time    1.1809

 eigenvalue-minimisations  :   520
 total energy-change (2. order) : 0.7693370E-06  (-0.4023393E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0435724 magnetization 

  free energy =  -0.466385373151E+03  energy without entropy=  -0.466088522797E+03


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




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


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3330: real time    0.3333
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2926: real time    0.2927
    FORHAR:  cpu time    0.2247: real time    0.2248
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.09841  -631.13965  -629.71427     0.73564    -1.09492     0.38427
  Hartree     2.87044     2.91579     3.00697     0.29869    -0.30562     0.17599
  E(xc)    -438.79024  -438.79730  -438.76487     0.00505     0.01935     0.00917
  Local      27.48487    28.48820    28.10792    -0.59276     1.00818    -0.21063
  n-local   374.60603   374.60603   374.60603     0.00000     0.00000     0.00000
  augment    17.00687    17.00687    17.00687     0.00000     0.00000     0.00000
  Kinetic   618.67594   619.70629   617.56590    -0.14776    -0.41744    -0.15657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.84400     4.87473     3.90304     0.29887    -0.79045     0.20222
  in kB       0.89302     1.53066     1.22555     0.09384    -0.24820     0.06350
  external pressure =        1.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.16 kB
  total pressure  =      2.37 kB
  Total+kin.     2.029       2.635       2.454       0.064      -0.169       0.141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.38537315 eV

  energy  without entropy=     -466.08852280  energy(sigma->0) =     -466.23694797
 
 d Force = 0.2146572E-01[ 0.113E-01, 0.316E-01]  d Energy = 0.2147022E-01-0.450E-05
 d Force = 0.2704048E-01[ 0.605E-02, 0.480E-01]  d Ewald  = 0.2703973E-01 0.757E-06


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


    POTLOK:  cpu time    0.1432: real time    0.1994


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.385373  see above
  kinetic energy EKIN   =         5.675668
  kin. lattice  EKIN_LAT=         0.000000  (temperature  176.34 K)
  nose potential ES     =        -1.132247
  nose kinetic   EPS    =         0.511294
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330659 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3783: real time    0.5582
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.45        795.35

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.022
     LOOP+:  cpu time    6.0635: real time    6.4398


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


    POTLOK:  cpu time    0.0824: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4948: real time    1.4951
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6719: real time    1.7100

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1802048E-01  (-0.5889389E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0435168 magnetization 

  free energy =  -0.466403394397E+03  energy without entropy=  -0.466106249227E+03


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




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


    POTLOK:  cpu time    0.0829: real time    0.1301
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0575: real time    1.0577
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0621: real time    0.0627
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2357: real time    1.2845

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3206958E-05  (-0.3072763E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0434832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5238
  0.5238

  free energy =  -0.466403397604E+03  energy without entropy=  -0.466106250506E+03


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




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


    POTLOK:  cpu time    0.1017: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8377: real time    0.8379
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9678: real time    0.9873

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2330839E-06  (-0.1760005E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0434832 magnetization 

  free energy =  -0.466403397371E+03  energy without entropy=  -0.466106253635E+03


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




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


    CHARGE:  cpu time    0.0703: real time    0.0703
    FORLOC:  cpu time    0.2147: real time    0.2147
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2924: real time    0.2926
    FORHAR:  cpu time    0.2255: real time    0.2259
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.18711  -631.17170  -629.61601     0.69733    -1.06208     0.38568
  Hartree     2.82444     2.91471     3.04988     0.30693    -0.27989     0.16279
  E(xc)    -438.78635  -438.79531  -438.75949     0.00571     0.02057     0.00953
  Local      27.62865    28.49865    27.99053    -0.60453     0.97654    -0.17230
  n-local   374.58870   374.58870   374.58870     0.00000     0.00000     0.00000
  augment    17.00618    17.00618    17.00618     0.00000     0.00000     0.00000
  Kinetic   618.68232   619.71534   617.51145    -0.16825    -0.44141    -0.16384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.84534     4.84506     3.85975     0.23719    -0.78627     0.22185
  in kB       0.89343     1.52135     1.21196     0.07448    -0.24689     0.06966
  external pressure =        1.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.22 kB
  total pressure  =      2.43 kB
  Total+kin.     2.092       2.685       2.514       0.046      -0.166       0.150


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.40339737 eV

  energy  without entropy=     -466.10625363  energy(sigma->0) =     -466.25482550
 
 d Force = 0.1801832E-01[ 0.739E-02, 0.286E-01]  d Energy = 0.1802422E-01-0.590E-05
 d Force = 0.2248713E-01[ 0.325E-03, 0.446E-01]  d Ewald  = 0.2248661E-01 0.519E-06


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


    POTLOK:  cpu time    0.1424: real time    0.1947


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.403397  see above
  kinetic energy EKIN   =         6.021496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  187.08 K)
  nose potential ES     =        -1.676220
  nose kinetic   EPS    =         0.724620
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333502 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3777: real time    0.5504
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        804.14        795.62

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.031 BETA=-1.028
     LOOP+:  cpu time    5.8601: real time    6.2229


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


    POTLOK:  cpu time    0.0833: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.4191: real time    1.4193
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5974: real time    1.6364

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1326831E-01  (-0.5881749E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0434593 magnetization 

  free energy =  -0.466416665915E+03  energy without entropy=  -0.466119216312E+03


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




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


    POTLOK:  cpu time    0.1023: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0562: real time    1.0564
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2762736E-05  (-0.2560540E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0434173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.466416668677E+03  energy without entropy=  -0.466119221624E+03


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




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


    POTLOK:  cpu time    0.0984: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8149: real time    0.8151
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9416: real time    0.9569

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1763342E-06  (-0.1199712E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0434173 magnetization 

  free energy =  -0.466416668501E+03  energy without entropy=  -0.466119220567E+03


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




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


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2146: real time    0.2146
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2926: real time    0.2928
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -631.27332  -631.19715  -629.51948     0.65664    -1.02170     0.38835
  Hartree     2.77885     2.91561     3.09301     0.31502    -0.25161     0.14752
  E(xc)    -438.78318  -438.79432  -438.75484     0.00636     0.02166     0.00996
  Local      27.77147    28.50214    27.87128    -0.61687     0.93673    -0.12919
  n-local   374.57555   374.57555   374.57555     0.00000     0.00000     0.00000
  augment    17.00566    17.00566    17.00566     0.00000     0.00000     0.00000
  Kinetic   618.69149   619.71950   617.46658    -0.18908    -0.46130    -0.17372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.85503     4.81549     3.82626     0.17207    -0.77623     0.24292
  in kB       0.89648     1.51206     1.20144     0.05403    -0.24374     0.07628
  external pressure =        1.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.30 kB
  total pressure  =      2.50 kB
  Total+kin.     2.172       2.749       2.592       0.028      -0.161       0.161


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.41666850 eV

  energy  without entropy=     -466.11922057  energy(sigma->0) =     -466.26794453
 
 d Force = 0.1328297E-01[ 0.195E-02, 0.246E-01]  d Energy = 0.1327113E-01 0.118E-04
 d Force = 0.1513812E-01[-0.847E-02, 0.387E-01]  d Ewald  = 0.1513740E-01 0.713E-06


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


    POTLOK:  cpu time    0.1427: real time    0.1964


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.416669  see above
  kinetic energy EKIN   =         6.441676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  200.14 K)
  nose potential ES     =        -2.310006
  nose kinetic   EPS    =         0.948436
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336563 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3776: real time    0.5568
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        803.36        795.55

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.036 BETA=-1.033
     LOOP+:  cpu time    5.7666: real time    6.1132


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


    POTLOK:  cpu time    0.0828: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.2788: real time    1.2790
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0619: real time    0.0624
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4564: real time    1.4936

 eigenvalue-minimisations  :   692
 total energy-change (2. order) :-0.6891033E-02  (-0.6397118E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0434310 magnetization 

  free energy =  -0.466423559710E+03  energy without entropy=  -0.466125807229E+03


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




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


    POTLOK:  cpu time    0.0980: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0453: real time    1.0455
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2382: real time    1.2577

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2400084E-05  (-0.2290067E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0433636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  0.5578

  free energy =  -0.466423562110E+03  energy without entropy=  -0.466125810437E+03


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




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


    POTLOK:  cpu time    0.0995: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.7844: real time    0.7846
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9121: real time    0.9250

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.6606206E-07  (-0.7353266E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0433636 magnetization 

  free energy =  -0.466423562044E+03  energy without entropy=  -0.466125810081E+03


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




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


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3331: real time    0.3334
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2925: real time    0.2927
    FORHAR:  cpu time    0.2253: real time    0.2255
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.35493  -631.21459  -629.42473     0.61378    -0.97345     0.39228
  Hartree     2.73372     2.91933     3.13727     0.32301    -0.22068     0.13013
  E(xc)    -438.78096  -438.79430  -438.75122     0.00702     0.02257     0.01043
  Local      27.91180    28.49626    27.74858    -0.62996     0.88829    -0.08116
  n-local   374.55941   374.55941   374.55941     0.00000     0.00000     0.00000
  augment    17.00525    17.00525    17.00525     0.00000     0.00000     0.00000
  Kinetic   618.70315   619.71916   617.43314    -0.21032    -0.47655    -0.18656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.86593     4.77903     3.79621     0.10353    -0.75982     0.26512
  in kB       0.89990     1.50061     1.19201     0.03251    -0.23858     0.08325
  external pressure =        1.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.40 kB
  total pressure  =      2.59 kB
  Total+kin.     2.268       2.828       2.689       0.009      -0.153       0.173


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.42356204 eV

  energy  without entropy=     -466.12581008  energy(sigma->0) =     -466.27468606
 
 d Force = 0.6891284E-02[-0.524E-02, 0.190E-01]  d Energy = 0.6893544E-02-0.226E-05
 d Force = 0.4309257E-02[-0.210E-01, 0.296E-01]  d Ewald  = 0.4308787E-02 0.471E-06


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


    POTLOK:  cpu time    0.1423: real time    0.2024


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.423562  see above
  kinetic energy EKIN   =         6.940145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.63 K)
  nose potential ES     =        -3.023220
  nose kinetic   EPS    =         1.166860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339777 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3769: real time    0.5677
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        803.01        794.73

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.040 BETA=-1.038
     LOOP+:  cpu time    5.5782: real time    5.9457


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


    POTLOK:  cpu time    0.0824: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5256: real time    1.5258
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7028: real time    1.7420

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1485571E-02  (-0.6741321E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0433979 magnetization 

  free energy =  -0.466422076539E+03  energy without entropy=  -0.466124031839E+03


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




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


    POTLOK:  cpu time    0.0986: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    1.0557: real time    1.0561
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3596385E-05  (-0.3542488E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0433310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8286
  0.8286

  free energy =  -0.466422080136E+03  energy without entropy=  -0.466124038413E+03


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




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


    POTLOK:  cpu time    0.0966: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8044: real time    0.8046
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9291: real time    0.9410

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.9695214E-08  (-0.6872668E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0433310 magnetization 

  free energy =  -0.466422080145E+03  energy without entropy=  -0.466124037039E+03


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




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


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2146: real time    0.2146
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2929: real time    0.2931
    FORHAR:  cpu time    0.2251: real time    0.2252
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.42941  -631.22234  -629.33177     0.56899    -0.91697     0.39743
  Hartree     2.69077     2.92653     3.18224     0.33098    -0.18707     0.11057
  E(xc)    -438.77992  -438.79537  -438.74912     0.00771     0.02328     0.01091
  Local      28.04580    28.47838    27.62201    -0.64410     0.83093    -0.02803
  n-local   374.54897   374.54897   374.54897     0.00000     0.00000     0.00000
  augment    17.00502    17.00502    17.00502     0.00000     0.00000     0.00000
  Kinetic   618.71793   619.71518   617.41405    -0.23184    -0.48654    -0.20271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.88766     4.74487     3.77991     0.03175    -0.73637     0.28817
  in kB       0.90672     1.48989     1.18689     0.00997    -0.23122     0.09049
  external pressure =        1.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.51 kB
  total pressure  =      2.70 kB
  Total+kin.     2.383       2.923       2.807      -0.010      -0.142       0.186


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.42208015 eV

  energy  without entropy=     -466.12403704  energy(sigma->0) =     -466.27305859
 
 d Force =-0.1466433E-02[-0.145E-01, 0.116E-01]  d Energy =-0.1481899E-02 0.155E-04
 d Force =-0.1073111E-01[-0.381E-01, 0.166E-01]  d Ewald  =-0.1073169E-01 0.588E-06


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


    POTLOK:  cpu time    0.1432: real time    0.2003


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.422080  see above
  kinetic energy EKIN   =         7.519756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.63 K)
  nose potential ES     =        -3.803537
  nose kinetic   EPS    =         1.362812
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343049 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3768: real time    0.6124
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        802.93        794.88

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.043 BETA=-1.042
     LOOP+:  cpu time    5.8483: real time    6.2607


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


    POTLOK:  cpu time    0.0825: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5121: real time    1.5123
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6893: real time    1.7285

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1222951E-01  (-0.7131137E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0434079 magnetization 

  free energy =  -0.466409850628E+03  energy without entropy=  -0.466111547728E+03


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




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


    POTLOK:  cpu time    0.0990: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0563: real time    1.0565
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3548227E-05  (-0.3568827E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0433404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9108
  0.9108

  free energy =  -0.466409854177E+03  energy without entropy=  -0.466111554385E+03


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




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


    POTLOK:  cpu time    0.1015: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8378: real time    0.8380
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9676: real time    0.9835

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2843535E-07  (-0.5992413E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0433404 magnetization 

  free energy =  -0.466409854205E+03  energy without entropy=  -0.466111554277E+03


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




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


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2144: real time    0.2144
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2924: real time    0.2926
    FORHAR:  cpu time    0.2252: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.49376  -631.21844  -629.24057     0.52258    -0.85186     0.40376
  Hartree     2.64931     2.93882     3.22973     0.33882    -0.15076     0.08871
  E(xc)    -438.78031  -438.79771  -438.74908     0.00841     0.02377     0.01140
  Local      28.17173    28.44446    27.48863    -0.65926     0.76428     0.03049
  n-local   374.55255   374.55255   374.55255     0.00000     0.00000     0.00000
  augment    17.00512    17.00512    17.00512     0.00000     0.00000     0.00000
  Kinetic   618.73668   619.70882   617.41253    -0.25362    -0.49060    -0.22253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.92983     4.72213     3.78743    -0.04307    -0.70517     0.31185
  in kB       0.91997     1.48275     1.18925    -0.01352    -0.22142     0.09792
  external pressure =        1.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      2.84 kB
  Total+kin.     2.522       3.040       2.951      -0.028      -0.129       0.200


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.40985421 eV

  energy  without entropy=     -466.11155428  energy(sigma->0) =     -466.26070424
 
 d Force =-0.1222260E-01[-0.264E-01, 0.197E-02]  d Energy =-0.1222594E-01 0.334E-05
 d Force =-0.3077229E-01[-0.604E-01,-0.112E-02]  d Ewald  =-0.3077244E-01 0.156E-06


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


    POTLOK:  cpu time    0.1426: real time    0.1940


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.409854  see above
  kinetic energy EKIN   =         8.181055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.18 K)
  nose potential ES     =        -4.636625
  nose kinetic   EPS    =         1.519042
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346383 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3769: real time    0.5995
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        802.62        795.62

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.046 BETA=-1.045
     LOOP+:  cpu time    5.8923: real time    6.2694


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


    POTLOK:  cpu time    0.0820: real time    0.1297
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5168: real time    1.5170
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6938: real time    1.7437

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2574658E-01  (-0.7597700E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0434961 magnetization 

  free energy =  -0.466384107599E+03  energy without entropy=  -0.466085606636E+03


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




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


    POTLOK:  cpu time    0.0976: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0450: real time    1.0452
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2379: real time    1.2555

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4533267E-05  (-0.4553633E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0434130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125

  free energy =  -0.466384112132E+03  energy without entropy=  -0.466085613989E+03


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




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


    POTLOK:  cpu time    0.1005: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8136: real time    0.8138
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9425: real time    0.9600

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.5206357E-07  (-0.6773684E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0434130 magnetization 

  free energy =  -0.466384112184E+03  energy without entropy=  -0.466085613439E+03


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




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


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2927: real time    0.2929
    FORHAR:  cpu time    0.2250: real time    0.2251
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.54448  -631.20065  -629.15104     0.47494    -0.77778     0.41117
  Hartree     2.61307     2.95641     3.27807     0.34663    -0.11185     0.06454
  E(xc)    -438.78251  -438.80176  -438.75183     0.00908     0.02400     0.01195
  Local      28.28270    28.39167    27.34904    -0.67572     0.68822     0.09456
  n-local   374.56381   374.56381   374.56381     0.00000     0.00000     0.00000
  augment    17.00571    17.00571    17.00571     0.00000     0.00000     0.00000
  Kinetic   618.76048   619.70165   617.43225    -0.27553    -0.48800    -0.24636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.98730     4.70535     3.81452    -0.12061    -0.66540     0.33586
  in kB       0.93801     1.47748     1.19776    -0.03787    -0.20893     0.10546
  external pressure =        1.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      2.99 kB
  Total+kin.     2.682       3.175       3.119      -0.046      -0.113       0.215


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.38411218 eV

  energy  without entropy=     -466.08561344  energy(sigma->0) =     -466.23486281
 
 d Force =-0.2574121E-01[-0.411E-01,-0.103E-01]  d Energy =-0.2574202E-01 0.811E-06
 d Force =-0.5658888E-01[-0.888E-01,-0.243E-01]  d Ewald  =-0.5658933E-01 0.451E-06


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


    POTLOK:  cpu time    0.1425: real time    0.1926


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.384112  see above
  kinetic energy EKIN   =         8.920916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.17 K)
  nose potential ES     =        -5.506136
  nose kinetic   EPS    =         1.619552
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349780 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5456
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        803.16        796.52

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.048
     LOOP+:  cpu time    5.8538: real time    6.1961


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


    POTLOK:  cpu time    0.0822: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5452: real time    1.5457
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7227: real time    1.7597

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4230388E-01  (-0.8458824E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0436536 magnetization 

  free energy =  -0.466341808255E+03  energy without entropy=  -0.466043194967E+03


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




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


    POTLOK:  cpu time    0.0962: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1481: real time    1.1483
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3390: real time    1.3597

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.7423670E-05  (-0.7396859E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0435604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  0.7260

  free energy =  -0.466341815679E+03  energy without entropy=  -0.466043205388E+03


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




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


    POTLOK:  cpu time    0.0845: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0035: real time    1.0037
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1162: real time    1.1435

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1101735E-06  (-0.1313795E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0435604 magnetization 

  free energy =  -0.466341815789E+03  energy without entropy=  -0.466043204682E+03


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




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


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2927: real time    0.2930
    FORHAR:  cpu time    0.2248: real time    0.2251
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.57764  -631.16652  -629.06308     0.42655    -0.69440     0.41947
  Hartree     2.58062     2.98203     3.33011     0.35433    -0.07034     0.03805
  E(xc)    -438.78700  -438.80809  -438.75804     0.00970     0.02394     0.01260
  Local      28.37684    28.31432    27.19902    -0.69346     0.60255     0.16430
  n-local   374.59021   374.59021   374.59021     0.00000     0.00000     0.00000
  augment    17.00689    17.00689    17.00689     0.00000     0.00000     0.00000
  Kinetic   618.79013   619.69541   617.47695    -0.29749    -0.47800    -0.27447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.06856     4.70275     3.87056    -0.20036    -0.61624     0.35994
  in kB       0.96353     1.47666     1.21535    -0.06291    -0.19350     0.11302
  external pressure =        1.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      3.17 kB
  Total+kin.     2.864       3.330       3.312      -0.064      -0.093       0.231


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.34181579 eV

  energy  without entropy=     -466.04320468  energy(sigma->0) =     -466.19251024
 
 d Force =-0.4230755E-01[-0.590E-01,-0.256E-01]  d Energy =-0.4229640E-01-0.112E-04
 d Force =-0.8891052E-01[-0.124E+00,-0.538E-01]  d Ewald  =-0.8891092E-01 0.402E-06


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


    POTLOK:  cpu time    0.1426: real time    0.2112


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.341816  see above
  kinetic energy EKIN   =         9.730915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.33 K)
  nose potential ES     =        -6.393780
  nose kinetic   EPS    =         1.651390
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353292 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3765: real time    0.6016
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        801.80        796.68

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.049 BETA=-1.050
     LOOP+:  cpu time    6.1615: real time    6.5806


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


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5448: real time    1.5450
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7226: real time    1.7590

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.6214963E-01  (-0.8987181E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0438923 magnetization 

  free energy =  -0.466279666052E+03  energy without entropy=  -0.465981058735E+03


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




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


    POTLOK:  cpu time    0.0971: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0688: real time    1.0692
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0612: real time    0.0615
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9016032E-05  (-0.8964884E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0437954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.466279675068E+03  energy without entropy=  -0.465981072985E+03


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




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


    POTLOK:  cpu time    0.0963: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9924: real time    0.9926
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.1170: real time    1.1326

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1332173E-06  (-0.1405976E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0437954 magnetization 

  free energy =  -0.466279675201E+03  energy without entropy=  -0.465981071926E+03


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




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


    CHARGE:  cpu time    0.0704: real time    0.0704
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2256: real time    0.2259
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -631.58895  -631.11341  -628.97657     0.37802    -0.60148     0.42842
  Hartree     2.55661     3.01571     3.38399     0.36197    -0.02647     0.00924
  E(xc)    -438.79441  -438.81750  -438.76837     0.01024     0.02357     0.01342
  Local      28.44544    28.20920    27.03921    -0.71259     0.50741     0.23982
  n-local   374.62747   374.62747   374.62747     0.00000     0.00000     0.00000
  augment    17.00878    17.00878    17.00878     0.00000     0.00000     0.00000
  Kinetic   618.82673   619.69240   617.55060    -0.31930    -0.45984    -0.30711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.17018     4.71116     3.95360    -0.28166    -0.55680     0.38379
  in kB       0.99544     1.47930     1.24143    -0.08844    -0.17483     0.12051
  external pressure =        1.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      3.37 kB
  Total+kin.     3.067       3.502       3.527      -0.080      -0.071       0.248


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.27967520 eV

  energy  without entropy=     -465.98107193  energy(sigma->0) =     -466.13037356
 
 d Force =-0.6215884E-01[-0.803E-01,-0.440E-01]  d Energy =-0.6214059E-01-0.183E-04
 d Force =-0.1283168E+00[-0.166E+00,-0.902E-01]  d Ewald  =-0.1283170E+00 0.181E-06


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


    POTLOK:  cpu time    0.1429: real time    0.1991


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.279675  see above
  kinetic energy EKIN   =        10.595553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.20 K)
  nose potential ES     =        -7.279548
  nose kinetic   EPS    =         1.606714
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356956 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3778: real time    0.5531
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        802.15        796.52

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.049 BETA=-1.051
     LOOP+:  cpu time    6.0926: real time    6.4325


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


    POTLOK:  cpu time    0.0830: real time    0.1179
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5394: real time    1.5396
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7174: real time    1.7557

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.8542118E-01  (-0.9379862E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0442425 magnetization 

  free energy =  -0.466194253884E+03  energy without entropy=  -0.465895808445E+03


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




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


    POTLOK:  cpu time    0.0846: real time    0.1099
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0579: real time    1.0581
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2371: real time    1.2632

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6715871E-05  (-0.6646473E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0441378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5876
  0.5876

  free energy =  -0.466194260600E+03  energy without entropy=  -0.465895820025E+03


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




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


    POTLOK:  cpu time    0.0952: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9076: real time    0.9080
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0312: real time    1.0499

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6749951E-07  (-0.1137931E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0441378 magnetization 

  free energy =  -0.466194260667E+03  energy without entropy=  -0.465895818607E+03


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




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


    CHARGE:  cpu time    0.0699: real time    0.0699
    FORLOC:  cpu time    0.2153: real time    0.2154
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2929: real time    0.2931
    FORHAR:  cpu time    0.2251: real time    0.2253
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -631.57382  -631.03862  -628.89136     0.33005    -0.49894     0.43767
  Hartree     2.53955     3.06043     3.44257     0.36944     0.01951    -0.02178
  E(xc)    -438.80569  -438.83115  -438.78364     0.01068     0.02291     0.01441
  Local      28.48601    28.06999    26.86534    -0.73298     0.40311     0.32109
  n-local   374.68478   374.68478   374.68478     0.00000     0.00000     0.00000
  augment    17.01154    17.01154    17.01154     0.00000     0.00000     0.00000
  Kinetic   618.87136   619.69499   617.65705    -0.34076    -0.43291    -0.34423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.30224     4.74047     4.07479    -0.36357    -0.48631     0.40716
  in kB       1.03690     1.48850     1.27948    -0.11416    -0.15270     0.12785
  external pressure =        1.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      3.58 kB
  Total+kin.     3.288       3.691       3.763      -0.095      -0.045       0.265


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.19426067 eV

  energy  without entropy=     -465.89581861  energy(sigma->0) =     -466.04503964
 
 d Force =-0.8540805E-01[-0.105E+00,-0.658E-01]  d Energy =-0.8541453E-01 0.648E-05
 d Force =-0.1751352E+00[-0.216E+00,-0.134E+00]  d Ewald  =-0.1751347E+00-0.477E-06


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


    POTLOK:  cpu time    0.1428: real time    0.2004


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.194261  see above
  kinetic energy EKIN   =        11.490764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.01 K)
  nose potential ES     =        -8.142090
  nose kinetic   EPS    =         1.484833
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360754 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3781: real time    0.5418
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        802.27        796.13

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.051
     LOOP+:  cpu time    5.9777: real time    6.3206


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


    POTLOK:  cpu time    0.0831: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5168: real time    1.5170
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6949: real time    1.7307

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1119949E+00  (-0.9927659E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0447046 magnetization 

  free energy =  -0.466082265729E+03  energy without entropy=  -0.465784171464E+03


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




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


    POTLOK:  cpu time    0.0966: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0669: real time    1.0671
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2776

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9690234E-05  (-0.9702726E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0445926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7154
  0.7154

  free energy =  -0.466082275419E+03  energy without entropy=  -0.465784184018E+03


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




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


    POTLOK:  cpu time    0.0962: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9978: real time    0.9980
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1222: real time    1.1403

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1514659E-06  (-0.1716574E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0445926 magnetization 

  free energy =  -0.466082275570E+03  energy without entropy=  -0.465784184502E+03


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




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


    CHARGE:  cpu time    0.0694: real time    0.0694
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2920: real time    0.2926
    FORHAR:  cpu time    0.2243: real time    0.2244
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.52766  -630.93953  -628.80730     0.28349    -0.38686     0.44675
  Hartree     2.53434     3.11669     3.50391     0.37666     0.06721    -0.05495
  E(xc)    -438.82187  -438.85048  -438.80462     0.01102     0.02198     0.01555
  Local      28.48924    27.89297    26.67829    -0.75450     0.29028     0.40816
  n-local   374.77168   374.77168   374.77168     0.00000     0.00000     0.00000
  augment    17.01522    17.01522    17.01522     0.00000     0.00000     0.00000
  Kinetic   618.92499   619.70612   617.79983    -0.36150    -0.39675    -0.38575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.47444     4.80118     4.24552    -0.44482    -0.40414     0.42977
  in kB       1.09097     1.50757     1.33309    -0.13967    -0.12690     0.13495
  external pressure =        1.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.50 kB
  total pressure  =      3.81 kB
  Total+kin.     3.525       3.894       4.017      -0.108      -0.017       0.282


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -466.08227557 eV

  energy  without entropy=     -465.78418450  energy(sigma->0) =     -465.93323004
 
 d Force =-0.1119498E+00[-0.133E+00,-0.909E-01]  d Energy =-0.1119851E+00 0.353E-04
 d Force =-0.2293045E+00[-0.274E+00,-0.185E+00]  d Ewald  =-0.2293035E+00-0.932E-06


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


    POTLOK:  cpu time    0.1411: real time    0.1992


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -466.082276  see above
  kinetic energy EKIN   =        12.383196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.74 K)
  nose potential ES     =        -8.959322
  nose kinetic   EPS    =         1.293780
  ---------------------------------------------------
  total energy   ETOTAL =      -461.364621 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3726: real time    0.5511
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        801.91        796.41

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.045 BETA=-1.050
     LOOP+:  cpu time    6.1980: real time    6.5513


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


    POTLOK:  cpu time    0.0825: real time    0.1173
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5913: real time    1.5915
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7685: real time    1.8065

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1415696E+00  (-0.1230051E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0452716 magnetization 

  free energy =  -0.465940705822E+03  energy without entropy=  -0.465643184645E+03


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




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


    POTLOK:  cpu time    0.1116: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0650: real time    1.0652
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2716: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1503726E-04  (-0.1503478E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0451694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.6596

  free energy =  -0.465940720860E+03  energy without entropy=  -0.465643206092E+03


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




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


    POTLOK:  cpu time    0.0803: real time    0.1354
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0062: real time    1.0065
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1149: real time    1.1712

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1554877E-06  (-0.2466788E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0451694 magnetization 

  free energy =  -0.465940721015E+03  energy without entropy=  -0.465643203744E+03


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




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


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2924: real time    0.2926
    FORHAR:  cpu time    0.2242: real time    0.2244
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.44616  -630.81385  -628.72424     0.23926    -0.26558     0.45508
  Hartree     2.53930     3.18699     3.57111     0.38349     0.11620    -0.09006
  E(xc)    -438.84383  -438.87685  -438.83196     0.01131     0.02078     0.01677
  Local      28.45277    27.67264    26.47391    -0.77683     0.16985     0.50070
  n-local   374.88211   374.88211   374.88211     0.00000     0.00000     0.00000
  augment    17.01987    17.01987    17.01987     0.00000     0.00000     0.00000
  Kinetic   618.98869   619.72868   617.98144    -0.38116    -0.35113    -0.43108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.68125     4.88809     4.46074    -0.52394    -0.30988     0.45142
  in kB       1.15591     1.53486     1.40067    -0.16452    -0.09730     0.14174
  external pressure =        1.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.69 kB
  total pressure  =      4.05 kB
  Total+kin.     3.769       4.101       4.279      -0.118       0.014       0.298


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -465.94072102 eV

  energy  without entropy=     -465.64320374  energy(sigma->0) =     -465.79196238
 
 d Force =-0.1415670E+00[-0.164E+00,-0.119E+00]  d Energy =-0.1415546E+00-0.124E-04
 d Force =-0.2902404E+00[-0.338E+00,-0.243E+00]  d Ewald  =-0.2902387E+00-0.171E-05


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


    POTLOK:  cpu time    0.1415: real time    0.1890


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -465.940721  see above
  kinetic energy EKIN   =        13.230678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.07 K)
  nose potential ES     =        -9.709248
  nose kinetic   EPS    =         1.050825
  ---------------------------------------------------
  total energy   ETOTAL =      -461.368467 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3733: real time    0.5499
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        801.99        795.47

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.042 BETA=-1.048
     LOOP+:  cpu time    6.1770: real time    6.5390


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


    POTLOK:  cpu time    0.0824: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.6081: real time    1.6084
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7851: real time    1.8241

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1736885E+00  (-0.1205523E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0459816 magnetization 

  free energy =  -0.465767032398E+03  energy without entropy=  -0.465470338660E+03


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2441: real time    0.2658
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0324: real time    1.0327
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3710: real time    1.3941

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1363955E-04  (-0.1363811E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0458886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825

  free energy =  -0.465767046038E+03  energy without entropy=  -0.465470351620E+03


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1315: real time    0.1432
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0816: real time    1.0818
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2411: real time    1.2525

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1578996E-06  (-0.1994291E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0458886 magnetization 

  free energy =  -0.465767046196E+03  energy without entropy=  -0.465470354141E+03


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




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


    CHARGE:  cpu time    0.0679: real time    0.0680
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3334: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2921: real time    0.2924
    FORHAR:  cpu time    0.2249: real time    0.2250
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.32563  -630.65980  -628.64211     0.19835    -0.13571     0.46197
  Hartree     2.55976     3.27164     3.64111     0.38973     0.16584    -0.12680
  E(xc)    -438.87207  -438.91099  -438.86588     0.01161     0.01928     0.01803
  Local      28.36734    27.40630    26.25505    -0.79951     0.04331     0.59827
  n-local   375.01506   375.01506   375.01506     0.00000     0.00000     0.00000
  augment    17.02568    17.02568    17.02568     0.00000     0.00000     0.00000
  Kinetic   619.06365   619.76592   618.20312    -0.39941    -0.29633    -0.47956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.92230     5.00231     4.72053    -0.59923    -0.20361     0.47191
  in kB       1.23160     1.57072     1.48224    -0.18816    -0.06393     0.14818
  external pressure =        1.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.86 kB
  total pressure  =      4.28 kB
  Total+kin.     4.010       4.304       4.537      -0.126       0.048       0.313


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -465.76704620 eV

  energy  without entropy=     -465.47035414  energy(sigma->0) =     -465.61870017
 
 d Force =-0.1737090E+00[-0.197E+00,-0.150E+00]  d Energy =-0.1736748E+00-0.342E-04
 d Force =-0.3567113E+00[-0.407E+00,-0.306E+00]  d Ewald  =-0.3567084E+00-0.293E-05


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


    POTLOK:  cpu time    0.1417: real time    0.1941


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -465.767046  see above
  kinetic energy EKIN   =        13.984708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  434.50 K)
  nose potential ES     =       -10.371000
  nose kinetic   EPS    =         0.781361
  ---------------------------------------------------
  total energy   ETOTAL =      -461.371977 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3726: real time    0.5384
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        802.89        795.47

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.038 BETA=-1.045
     LOOP+:  cpu time    6.4059: real time    6.7438


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


    POTLOK:  cpu time    0.0825: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5999: real time    1.6002
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7774: real time    1.8120

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2072810E+00  (-0.1172079E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0468389 magnetization 

  free energy =  -0.465559765018E+03  energy without entropy=  -0.465264163805E+03


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0413: real time    1.0415
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2331: real time    1.2528

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1382668E-04  (-0.1378883E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0467620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.465559778844E+03  energy without entropy=  -0.465264183227E+03


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0586: real time    1.0589
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1845: real time    1.2040

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1538556E-06  (-0.2456104E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0467620 magnetization 

  free energy =  -0.465559778998E+03  energy without entropy=  -0.465264180133E+03


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




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


    CHARGE:  cpu time    0.0702: real time    0.0702
    FORLOC:  cpu time    0.2150: real time    0.2150
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2924: real time    0.2925
    FORHAR:  cpu time    0.2244: real time    0.2245
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.16343  -630.47641  -628.56092     0.16176     0.00184     0.46665
  Hartree     2.59324     3.37220     3.71690     0.39524     0.21546    -0.16479
  E(xc)    -438.90678  -438.95254  -438.90637     0.01191     0.01743     0.01935
  Local      28.23264    27.09076    26.01877    -0.82203    -0.08756     0.70015
  n-local   375.18478   375.18478   375.18478     0.00000     0.00000     0.00000
  augment    17.03270    17.03270    17.03270     0.00000     0.00000     0.00000
  Kinetic   619.15083   619.82078   618.46465    -0.41569    -0.23274    -0.53022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.21250     5.16078     5.03902    -0.66880    -0.08558     0.49114
  in kB       1.32272     1.62048     1.58225    -0.21000    -0.02687     0.15422
  external pressure =        1.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.00 kB
  total pressure  =      4.51 kB
  Total+kin.     4.244       4.498       4.787      -0.131       0.083       0.327


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -465.55977900 eV

  energy  without entropy=     -465.26418013  energy(sigma->0) =     -465.41197957
 
 d Force =-0.2072650E+00[-0.232E+00,-0.183E+00]  d Energy =-0.2072672E+00 0.218E-05
 d Force =-0.4267902E+00[-0.479E+00,-0.374E+00]  d Ewald  =-0.4267858E+00-0.444E-05


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


    POTLOK:  cpu time    0.1411: real time    0.1915


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -465.559779  see above
  kinetic energy EKIN   =        14.595244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  453.47 K)
  nose potential ES     =       -10.926030
  nose kinetic   EPS    =         0.515848
  ---------------------------------------------------
  total energy   ETOTAL =      -461.374718 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3761: real time    0.5360
    FEWALD:  cpu time    0.0230: real time    0.0243

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        803.20        796.05

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.032 BETA=-1.040
     LOOP+:  cpu time    6.1744: real time    6.5031


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


    POTLOK:  cpu time    0.0825: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5585: real time    1.5588
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7357: real time    1.7728

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2411806E+00  (-0.1286619E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0478414 magnetization 

  free energy =  -0.465318598220E+03  energy without entropy=  -0.465024367446E+03


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0418: real time    1.0420
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0044: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.2328: real time    1.2573

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2086831E-04  (-0.2086538E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0477868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824

  free energy =  -0.465318619088E+03  energy without entropy=  -0.465024384746E+03


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1075
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0801: real time    1.0803
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2058: real time    1.2152

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2593142E-06  (-0.3255365E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0477868 magnetization 

  free energy =  -0.465318619348E+03  energy without entropy=  -0.465024388901E+03


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




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


    CHARGE:  cpu time    0.0694: real time    0.0695
    FORLOC:  cpu time    0.2146: real time    0.2146
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2924: real time    0.2926
    FORHAR:  cpu time    0.2242: real time    0.2244
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -630.95835  -630.26371  -628.48079     0.13045     0.14586     0.46829
  Hartree     2.64392     3.48867     3.79521     0.39979     0.26420    -0.20345
  E(xc)    -438.94811  -439.00020  -438.95360     0.01214     0.01519     0.02077
  Local      28.04259    26.72545    25.76944    -0.84369    -0.22046     0.80541
  n-local   375.38763   375.38763   375.38763     0.00000     0.00000     0.00000
  augment    17.04098    17.04098    17.04098     0.00000     0.00000     0.00000
  Kinetic   619.25085   619.89593   618.76341    -0.42945    -0.16138    -0.58204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.54802     5.36326     5.41080    -0.73076     0.04341     0.50898
  in kB       1.42807     1.68406     1.69899    -0.22946     0.01363     0.15982
  external pressure =        1.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.11 kB
  total pressure  =      4.71 kB
  Total+kin.     4.458       4.673       5.013      -0.133       0.119       0.338


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -465.31861935 eV

  energy  without entropy=     -465.02438890  energy(sigma->0) =     -465.17150412
 
 d Force =-0.2411840E+00[-0.267E+00,-0.216E+00]  d Energy =-0.2411597E+00-0.243E-04
 d Force =-0.4979189E+00[-0.552E+00,-0.444E+00]  d Ewald  =-0.4979126E+00-0.637E-05


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


    POTLOK:  cpu time    0.1418: real time    0.2339


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -465.318619  see above
  kinetic energy EKIN   =        15.016550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  466.56 K)
  nose potential ES     =       -11.359333
  nose kinetic   EPS    =         0.285057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.376346 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3731: real time    0.6138
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        803.32        796.21

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.035
     LOOP+:  cpu time    6.1529: real time    6.5997


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


    POTLOK:  cpu time    0.0827: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5833: real time    1.5835
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7610: real time    1.8005

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2740256E+00  (-0.1248341E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0489920 magnetization 

  free energy =  -0.465044593536E+03  energy without entropy=  -0.464751994145E+03


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1092
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0552: real time    1.0554
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2450: real time    1.2605

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2091892E-04  (-0.2087017E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0489696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.465044614455E+03  energy without entropy=  -0.464752021939E+03


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0729: real time    1.0731
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1974: real time    1.2141

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.1989192E-06  (-0.3586866E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0489696 magnetization 

  free energy =  -0.465044614654E+03  energy without entropy=  -0.464752017518E+03


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




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


    CHARGE:  cpu time    0.0701: real time    0.0701
    FORLOC:  cpu time    0.2147: real time    0.2147
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2924: real time    0.2925
    FORHAR:  cpu time    0.2240: real time    0.2241
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.71091  -630.02293  -628.40200     0.10524     0.29485     0.46608
  Hartree     2.70847     3.62075     3.87840     0.40317     0.31130    -0.24231
  E(xc)    -438.99620  -439.05234  -439.00800     0.01222     0.01264     0.02233
  Local      27.80041    26.31147    25.50637    -0.86368    -0.35311     0.91294
  n-local   375.61021   375.61021   375.61021     0.00000     0.00000     0.00000
  augment    17.05057    17.05057    17.05057     0.00000     0.00000     0.00000
  Kinetic   619.36439   619.99305   619.09507    -0.44023    -0.08324    -0.63373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.91545     5.59928     5.81913    -0.78328     0.18244     0.52532
  in kB       1.54345     1.75817     1.82721    -0.24595     0.05729     0.16495
  external pressure =        1.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.18 kB
  total pressure  =      4.89 kB
  Total+kin.     4.640       4.817       5.204      -0.133       0.156       0.346


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -465.04461465 eV

  energy  without entropy=     -464.75201752  energy(sigma->0) =     -464.89831609
 
 d Force =-0.2740646E+00[-0.300E+00,-0.248E+00]  d Energy =-0.2740047E+00-0.599E-04
 d Force =-0.5670234E+00[-0.622E+00,-0.512E+00]  d Ewald  =-0.5670154E+00-0.805E-05


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


    POTLOK:  cpu time    0.1410: real time    0.1923


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -465.044615  see above
  kinetic energy EKIN   =        15.214113
  kin. lattice  EKIN_LAT=         0.000000  (temperature  472.69 K)
  nose potential ES     =       -11.660566
  nose kinetic   EPS    =         0.114530
  ---------------------------------------------------
  total energy   ETOTAL =      -461.376537 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3732: real time    0.5829
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        802.66        795.59

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.029
     LOOP+:  cpu time    6.1815: real time    6.5539


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


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5618: real time    1.5621
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7396: real time    1.7808

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3042737E+00  (-0.1545071E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0503066 magnetization 

  free energy =  -0.464740340741E+03  energy without entropy=  -0.464449626509E+03


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0658: real time    1.0661
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2732

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2259319E-04  (-0.2264582E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0503083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  0.7812

  free energy =  -0.464740363334E+03  energy without entropy=  -0.464449644260E+03


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1071
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1454: real time    1.1479
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2696: real time    1.2841

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.2379584E-06  (-0.3205399E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0503083 magnetization 

  free energy =  -0.464740363572E+03  energy without entropy=  -0.464449649303E+03


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




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


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2144: real time    0.2144
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2922: real time    0.2924
    FORHAR:  cpu time    0.2241: real time    0.2243
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.42350  -629.75652  -628.32500     0.08676     0.44711     0.45930
  Hartree     2.79015     3.76790     3.96206     0.40519     0.35605    -0.28092
  E(xc)    -439.05100  -439.10791  -439.07008     0.01216     0.00987     0.02398
  Local      27.50404    25.85157    25.23669    -0.88114    -0.48306     1.02177
  n-local   375.86371   375.86371   375.86371     0.00000     0.00000     0.00000
  augment    17.06141    17.06141    17.06141     0.00000     0.00000     0.00000
  Kinetic   619.49169   620.11315   619.45311    -0.44766    -0.00011    -0.68418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.32501     5.88182     6.27041    -0.82469     0.32986     0.53994
  in kB       1.67205     1.84689     1.96890    -0.25895     0.10358     0.16954
  external pressure =        1.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.19 kB
  total pressure  =      5.02 kB
  Total+kin.     4.788       4.927       5.353      -0.131       0.194       0.351


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -464.74036357 eV

  energy  without entropy=     -464.44964930  energy(sigma->0) =     -464.59500644
 
 d Force =-0.3042948E+00[-0.330E+00,-0.278E+00]  d Energy =-0.3042511E+00-0.437E-04
 d Force =-0.6308240E+00[-0.686E+00,-0.576E+00]  d Ewald  =-0.6308141E+00-0.990E-05


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


    POTLOK:  cpu time    0.1415: real time    0.1956


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -464.740364  see above
  kinetic energy EKIN   =        15.170534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  471.34 K)
  nose potential ES     =       -11.824885
  nose kinetic   EPS    =         0.019642
  ---------------------------------------------------
  total energy   ETOTAL =      -461.375073 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3731: real time    0.5723
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        802.89        796.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.023
     LOOP+:  cpu time    6.2416: real time    6.6324


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5920: real time    1.5923
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7692: real time    1.8077

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3303753E+00  (-0.1383199E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0517582 magnetization 

  free energy =  -0.464409988019E+03  energy without entropy=  -0.464121359905E+03


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0669: real time    1.0671
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2849

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1851178E-04  (-0.1851098E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0517848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082

  free energy =  -0.464410006531E+03  energy without entropy=  -0.464121388384E+03


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1122
    SETDIJ:  cpu time    0.0259: real time    0.0298
     EDDAV:  cpu time    1.0939: real time    1.0948
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2134: real time    1.2392

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1198391E-06  (-0.3222429E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0517848 magnetization 

  free energy =  -0.464410006651E+03  energy without entropy=  -0.464121381630E+03


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




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


    CHARGE:  cpu time    0.0619: real time    0.0620
    FORLOC:  cpu time    0.2146: real time    0.2146
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2924: real time    0.2927
    FORHAR:  cpu time    0.2246: real time    0.2248
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.10038  -629.46806  -628.25045     0.07541     0.60080     0.44733
  Hartree     2.88349     3.92765     4.04898     0.40560     0.39773    -0.31857
  E(xc)    -439.11214  -439.16680  -439.13952     0.01209     0.00691     0.02562
  Local      27.16227    25.35224    24.96036    -0.89518    -0.60788     1.13038
  n-local   376.14353   376.14353   376.14353     0.00000     0.00000     0.00000
  augment    17.07338    17.07338    17.07338     0.00000     0.00000     0.00000
  Kinetic   619.63249   620.25509   619.82992    -0.45141     0.08637    -0.73209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.77116     6.20554     6.75472    -0.85349     0.48394     0.55267
  in kB       1.81214     1.94854     2.12098    -0.26799     0.15196     0.17354
  external pressure =        1.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.16 kB
  total pressure  =      5.12 kB
  Total+kin.     4.898       5.002       5.458      -0.127       0.232       0.352


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -464.41000665 eV

  energy  without entropy=     -464.12138163  energy(sigma->0) =     -464.26569414
 
 d Force =-0.3303883E+00[-0.356E+00,-0.305E+00]  d Energy =-0.3303569E+00-0.314E-04
 d Force =-0.6861445E+00[-0.740E+00,-0.632E+00]  d Ewald  =-0.6861328E+00-0.117E-04


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


    POTLOK:  cpu time    0.1416: real time    0.2526


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -464.410007  see above
  kinetic energy EKIN   =        14.888636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  462.58 K)
  nose potential ES     =       -11.853371
  nose kinetic   EPS    =         0.002733
  ---------------------------------------------------
  total energy   ETOTAL =      -461.372008 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3731: real time    0.5683
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.40        797.93

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
     LOOP+:  cpu time    6.2922: real time    6.7579


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1156
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5890: real time    1.5892
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7661: real time    1.8013

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3509976E+00  (-0.1206274E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0533165 magnetization 

  free energy =  -0.464059008894E+03  energy without entropy=  -0.463772641385E+03


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1131
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0543: real time    1.0546
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0616: real time    0.0619
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2467: real time    1.2651

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1601314E-04  (-0.1604453E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0533712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  0.7579

  free energy =  -0.464059024907E+03  energy without entropy=  -0.463772650223E+03


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1096
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.1162: real time    1.1165
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2394: real time    1.2558

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1631897E-06  (-0.2876804E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0533712 magnetization 

  free energy =  -0.464059025070E+03  energy without entropy=  -0.463772656863E+03


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




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


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2147: real time    0.2147
    FORNL :  cpu time    0.3340: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2930: real time    0.2931
    FORHAR:  cpu time    0.2246: real time    0.2248
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.74736  -629.16212  -628.17915     0.07130     0.75406     0.42980
  Hartree     2.99091     4.09889     4.13364     0.40428     0.43569    -0.35474
  E(xc)    -439.17882  -439.22938  -439.21446     0.01210     0.00384     0.02727
  Local      26.77714    24.81990    24.68642    -0.90508    -0.72520     1.23748
  n-local   376.44379   376.44379   376.44379     0.00000     0.00000     0.00000
  augment    17.08624    17.08624    17.08624     0.00000     0.00000     0.00000
  Kinetic   619.78570   620.41686   620.21719    -0.45138     0.17415    -0.77671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.24611     6.56267     7.26217    -0.86878     0.64255     0.56309
  in kB       1.96127     2.06068     2.28032    -0.27280     0.20176     0.17681
  external pressure =        2.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.08 kB
  total pressure  =      5.18 kB
  Total+kin.     4.971       5.041       5.518      -0.122       0.269       0.350


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -464.05902507 eV

  energy  without entropy=     -463.77265686  energy(sigma->0) =     -463.91584097
 
 d Force =-0.3509912E+00[-0.375E+00,-0.327E+00]  d Energy =-0.3509816E+00-0.966E-05
 d Force =-0.7302762E+00[-0.782E+00,-0.678E+00]  d Ewald  =-0.7302628E+00-0.134E-04


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


    POTLOK:  cpu time    0.1414: real time    0.1990


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -464.059025  see above
  kinetic energy EKIN   =        14.391176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  447.13 K)
  nose potential ES     =       -11.752956
  nose kinetic   EPS    =         0.053211
  ---------------------------------------------------
  total energy   ETOTAL =      -461.367594 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3773: real time    0.5536
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        802.77        798.01

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
     LOOP+:  cpu time    6.2302: real time    6.5844


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6036: real time    1.6039
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7811: real time    1.8178

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3651720E+00  (-0.1226461E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0549519 magnetization 

  free energy =  -0.463693852941E+03  energy without entropy=  -0.463409847852E+03


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0459: real time    1.0460
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0613: real time    0.0616
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2349: real time    1.2506

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1672736E-04  (-0.1673201E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0550321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  0.7130

  free energy =  -0.463693869669E+03  energy without entropy=  -0.463409871225E+03


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0823: real time    1.0825
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2016: real time    1.2233

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8273082E-07  (-0.2966645E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0550321 magnetization 

  free energy =  -0.463693869751E+03  energy without entropy=  -0.463409865201E+03


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




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


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2146: real time    0.2146
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2249: real time    0.2251
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.37148  -628.84391  -628.11203     0.07427     0.90509     0.40651
  Hartree     3.10618     4.27797     4.21811     0.40108     0.46941    -0.38878
  E(xc)    -439.24995  -439.29567  -439.29174     0.01211     0.00076     0.02893
  Local      26.36088    24.26438    24.41595    -0.91011    -0.83312     1.34135
  n-local   376.74177   376.74177   376.74177     0.00000     0.00000     0.00000
  augment    17.09969    17.09969    17.09969     0.00000     0.00000     0.00000
  Kinetic   619.94937   620.59489   620.60667    -0.44751     0.26148    -0.81706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.72496     6.92762     7.76693    -0.87016     0.80363     0.57096
  in kB       2.11163     2.17527     2.43881    -0.27323     0.25234     0.17928
  external pressure =        2.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.95 kB
  total pressure  =      5.19 kB
  Total+kin.     5.004       5.041       5.534      -0.116       0.306       0.344


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -463.69386975 eV

  energy  without entropy=     -463.40986520  energy(sigma->0) =     -463.55186748
 
 d Force =-0.3651762E+00[-0.388E+00,-0.342E+00]  d Energy =-0.3651553E+00-0.209E-04
 d Force =-0.7612351E+00[-0.810E+00,-0.712E+00]  d Ewald  =-0.7612205E+00-0.146E-04


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


    POTLOK:  cpu time    0.1429: real time    0.1978


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -463.693870  see above
  kinetic energy EKIN   =        13.716939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.18 K)
  nose potential ES     =       -11.535872
  nose kinetic   EPS    =         0.150541
  ---------------------------------------------------
  total energy   ETOTAL =      -461.362263 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3769: real time    0.5651
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        803.44        798.59

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
     LOOP+:  cpu time    6.2000: real time    6.5617


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5821: real time    1.5823
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7591: real time    1.7967

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3724092E+00  (-0.1155507E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0566280 magnetization 

  free energy =  -0.463321460466E+03  energy without entropy=  -0.463039883757E+03


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1127: real time    0.1293
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0700: real time    1.0702
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2777: real time    1.2954

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1369053E-04  (-0.1369491E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0567346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7074
  0.7074

  free energy =  -0.463321474157E+03  energy without entropy=  -0.463039886813E+03


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1075
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0220: real time    1.0221
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1452: real time    1.1590

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.6332402E-07  (-0.2495088E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0567346 magnetization 

  free energy =  -0.463321474220E+03  energy without entropy=  -0.463039894683E+03


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




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


    CHARGE:  cpu time    0.0694: real time    0.0694
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2932: real time    0.2933
    FORHAR:  cpu time    0.2248: real time    0.2250
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.98042  -628.51897  -628.05009     0.08393     1.05225     0.37752
  Hartree     3.23017     4.46317     4.29778     0.39607     0.49849    -0.42041
  E(xc)    -439.32428  -439.36478  -439.36808     0.01197    -0.00222     0.03059
  Local      25.91908    23.69402    24.15712    -0.90989    -0.92992     1.44095
  n-local   377.05288   377.05288   377.05288     0.00000     0.00000     0.00000
  augment    17.11343    17.11343    17.11343     0.00000     0.00000     0.00000
  Kinetic   620.12136   620.78481   620.99066    -0.44010     0.34638    -0.85287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.22074     7.31306     8.28221    -0.85802     0.96498     0.57578
  in kB       2.26731     2.29630     2.60061    -0.26942     0.30300     0.18079
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.79 kB
  total pressure  =      5.18 kB
  Total+kin.     5.012       5.016       5.519      -0.108       0.343       0.336


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -463.32147422 eV

  energy  without entropy=     -463.03989468  energy(sigma->0) =     -463.18068445
 
 d Force =-0.3724318E+00[-0.394E+00,-0.351E+00]  d Energy =-0.3723955E+00-0.363E-04
 d Force =-0.7779574E+00[-0.824E+00,-0.732E+00]  d Ewald  =-0.7779423E+00-0.150E-04


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


    POTLOK:  cpu time    0.1425: real time    0.2025


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -463.321474  see above
  kinetic energy EKIN   =        12.914594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.25 K)
  nose potential ES     =       -11.218704
  nose kinetic   EPS    =         0.269127
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356457 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3738: real time    0.5635
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        802.93        798.44

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
     LOOP+:  cpu time    6.1645: real time    6.5298


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5979: real time    1.5982
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7746: real time    1.8110

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3726366E+00  (-0.1091870E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0583232 magnetization 

  free energy =  -0.462948837569E+03  energy without entropy=  -0.462669680022E+03


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0554: real time    1.0556
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2653

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1337995E-04  (-0.1340054E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0584444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440

  free energy =  -0.462948850949E+03  energy without entropy=  -0.462669699691E+03


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1727: real time    1.2008

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7260087E-07  (-0.2361288E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0584444 magnetization 

  free energy =  -0.462948851021E+03  energy without entropy=  -0.462669694477E+03


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




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


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2922: real time    0.2925
    FORHAR:  cpu time    0.2242: real time    0.2243
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.58208  -628.19279  -627.99433     0.09965     1.19410     0.34308
  Hartree     3.35699     4.65082     4.37374     0.38905     0.52275    -0.44916
  E(xc)    -439.40023  -439.43500  -439.44120     0.01159    -0.00505     0.03212
  Local      25.46463    23.11902    23.91215    -0.90389    -1.01468     1.53487
  n-local   377.36538   377.36538   377.36538     0.00000     0.00000     0.00000
  augment    17.12719    17.12719    17.12719     0.00000     0.00000     0.00000
  Kinetic   620.29881   620.98197   621.36179    -0.42936     0.42770    -0.88372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71920     7.70509     8.79323    -0.83296     1.12481     0.57718
  in kB       2.42383     2.41939     2.76107    -0.26155     0.35319     0.18123
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.62 kB
  total pressure  =      5.15 kB
  Total+kin.     4.999       4.973       5.480      -0.099       0.380       0.326


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.94885102 eV

  energy  without entropy=     -462.66969448  energy(sigma->0) =     -462.80927275
 
 d Force =-0.3726478E+00[-0.393E+00,-0.353E+00]  d Energy =-0.3726232E+00-0.246E-04
 d Force =-0.7802796E+00[-0.823E+00,-0.738E+00]  d Ewald  =-0.7802647E+00-0.149E-04


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


    POTLOK:  cpu time    0.1413: real time    0.2037


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.948851  see above
  kinetic energy EKIN   =        12.035890
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.95 K)
  nose potential ES     =       -10.821196
  nose kinetic   EPS    =         0.383616
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350541 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3753: real time    0.5851
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        802.85        798.63

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time    6.1864: real time    6.5789


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5723: real time    1.5726
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7494: real time    1.7890

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3661280E+00  (-0.9932981E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0599946 magnetization 

  free energy =  -0.462582722970E+03  energy without entropy=  -0.462305946892E+03


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2673

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1217118E-04  (-0.1222256E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0601214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.6609

  free energy =  -0.462582735141E+03  energy without entropy=  -0.462305952246E+03


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9768: real time    0.9769
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1023: real time    1.1187

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.4563117E-07  (-0.2258998E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0601214 magnetization 

  free energy =  -0.462582735187E+03  energy without entropy=  -0.462305958586E+03


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




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


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2927: real time    0.2932
    FORHAR:  cpu time    0.2253: real time    0.2255
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.18406  -627.87059  -627.94572     0.12071     1.32948     0.30362
  Hartree     3.48690     4.83890     4.44224     0.38021     0.54217    -0.47489
  E(xc)    -439.47581  -439.50427  -439.51010     0.01105    -0.00770     0.03347
  Local      25.00374    22.54747    23.68814    -0.89222    -1.08677     1.62230
  n-local   377.67356   377.67356   377.67356     0.00000     0.00000     0.00000
  augment    17.14066    17.14066    17.14066     0.00000     0.00000     0.00000
  Kinetic   620.47888   621.18142   621.71357    -0.41574     0.50403    -0.90974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.21236     8.09566     9.29085    -0.79600     1.28122     0.57476
  in kB       2.57868     2.54203     2.91732    -0.24994     0.40230     0.18048
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.43 kB
  total pressure  =      5.11 kB
  Total+kin.     4.974       4.917       5.427      -0.090       0.416       0.313


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.58273519 eV

  energy  without entropy=     -462.30595859  energy(sigma->0) =     -462.44434689
 
 d Force =-0.3661494E+00[-0.384E+00,-0.348E+00]  d Energy =-0.3661158E+00-0.335E-04
 d Force =-0.7688556E+00[-0.808E+00,-0.730E+00]  d Ewald  =-0.7688406E+00-0.150E-04


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


    POTLOK:  cpu time    0.1427: real time    0.1951


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.582735  see above
  kinetic energy EKIN   =        11.129633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.79 K)
  nose potential ES     =       -10.364991
  nose kinetic   EPS    =         0.473273
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344821 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3773: real time    0.5560
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        802.03        798.16

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time    6.0798: real time    6.4310


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1246
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6037: real time    1.6043
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7799: real time    1.8246

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3536078E+00  (-0.9844937E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0616054 magnetization 

  free energy =  -0.462229127374E+03  energy without entropy=  -0.461954638427E+03


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0690: real time    1.0692
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1326073E-04  (-0.1324679E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0617393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7279
  0.7279

  free energy =  -0.462229140634E+03  energy without entropy=  -0.461954659421E+03


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0172: real time    1.0174
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1443: real time    1.1633

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6348591E-07  (-0.2356828E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0617393 magnetization 

  free energy =  -0.462229140698E+03  energy without entropy=  -0.461954653670E+03


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




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


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2927: real time    0.2930
    FORHAR:  cpu time    0.2251: real time    0.2253
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.79333  -627.55699  -627.90512     0.14627     1.45748     0.25966
  Hartree     3.61469     5.02436     4.50422     0.36946     0.55670    -0.49729
  E(xc)    -439.54883  -439.57064  -439.57460     0.01050    -0.01017     0.03464
  Local      24.54788    21.98780    23.48699    -0.87489    -1.14587     1.70221
  n-local   377.96908   377.96908   377.96908     0.00000     0.00000     0.00000
  augment    17.15365    17.15365    17.15365     0.00000     0.00000     0.00000
  Kinetic   620.65865   621.37886   622.04105    -0.39951     0.57478    -0.93081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69030     8.47462     9.76377    -0.74816     1.43291     0.56840
  in kB       2.72875     2.66103     3.06582    -0.23492     0.44993     0.17848
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.06 kB
  Total+kin.     4.942       4.857       5.366      -0.079       0.451       0.300


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.22914070 eV

  energy  without entropy=     -461.95465367  energy(sigma->0) =     -462.09189718
 
 d Force =-0.3536259E+00[-0.370E+00,-0.337E+00]  d Energy =-0.3535945E+00-0.314E-04
 d Force =-0.7449364E+00[-0.780E+00,-0.709E+00]  d Ewald  =-0.7449223E+00-0.141E-04


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


    POTLOK:  cpu time    0.1427: real time    0.2061


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.229141  see above
  kinetic energy EKIN   =        10.237473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.07 K)
  nose potential ES     =        -9.872424
  nose kinetic   EPS    =         0.524638
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339454 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5641
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        803.12        797.85

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
     LOOP+:  cpu time    6.1722: real time    6.5426


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5913: real time    1.5915
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7684: real time    1.8051

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3358485E+00  (-0.8995009E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0631488 magnetization 

  free energy =  -0.461893292140E+03  energy without entropy=  -0.461620979697E+03


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0577: real time    1.0579
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1073159E-04  (-0.1068490E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.461893302871E+03  energy without entropy=  -0.461620983840E+03


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0407: real time    1.0409
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1681: real time    1.1872

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5160928E-08  (-0.2037880E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632761 magnetization 

  free energy =  -0.461893302877E+03  energy without entropy=  -0.461620990161E+03


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




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


    CHARGE:  cpu time    0.0693: real time    0.0693
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2926: real time    0.2935
    FORHAR:  cpu time    0.2248: real time    0.2249
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.41599  -627.25602  -627.87328     0.17550     1.57744     0.21182
  Hartree     3.74077     5.20540     4.55666     0.35707     0.56647    -0.51626
  E(xc)    -439.61728  -439.63265  -439.63479     0.01004    -0.01245     0.03568
  Local      24.10194    21.44651    23.31409    -0.85226    -1.19208     1.77383
  n-local   378.24350   378.24350   378.24350     0.00000     0.00000     0.00000
  augment    17.16599    17.16599    17.16599     0.00000     0.00000     0.00000
  Kinetic   620.83545   621.57036   622.33995    -0.38115     0.63926    -0.94723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14289     8.83158    10.20063    -0.69079     1.57865     0.55785
  in kB       2.87086     2.77311     3.20299    -0.21691     0.49570     0.17516
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.00 kB
  Total+kin.     4.909       4.796       5.302      -0.067       0.486       0.286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89330288 eV

  energy  without entropy=     -461.62099016  energy(sigma->0) =     -461.75714652
 
 d Force =-0.3358570E+00[-0.351E+00,-0.321E+00]  d Energy =-0.3358378E+00-0.192E-04
 d Force =-0.7101628E+00[-0.742E+00,-0.678E+00]  d Ewald  =-0.7101494E+00-0.134E-04


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


    POTLOK:  cpu time    0.1424: real time    0.1995


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.893303  see above
  kinetic energy EKIN   =         9.391960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.80 K)
  nose potential ES     =        -9.365501
  nose kinetic   EPS    =         0.532335
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334510 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3773: real time    0.6410
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.81        797.23

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.984
     LOOP+:  cpu time    6.1772: real time    6.6167


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1360
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5834: real time    1.5836
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7602: real time    1.8151

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3136606E+00  (-0.7893446E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0645842 magnetization 

  free energy =  -0.461579642245E+03  energy without entropy=  -0.461309355359E+03


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0703: real time    1.0704
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9530721E-05  (-0.9527320E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0647058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7232
  0.7232

  free energy =  -0.461579651775E+03  energy without entropy=  -0.461309371143E+03


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9333: real time    0.9335
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0617: real time    1.0786

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.1941225E-07  (-0.1662797E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0647058 magnetization 

  free energy =  -0.461579651795E+03  energy without entropy=  -0.461309366737E+03


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




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


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2151: real time    0.2151
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2927: real time    0.2929
    FORHAR:  cpu time    0.2254: real time    0.2256
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.05717  -626.97100  -627.85077     0.20757     1.68891     0.16070
  Hartree     3.86083     5.37996     4.60067     0.34295     0.57171    -0.53178
  E(xc)    -439.67976  -439.68951  -439.69068     0.00965    -0.01454     0.03665
  Local      23.67507    20.92952    23.17010    -0.82447    -1.22586     1.83660
  n-local   378.49850   378.49850   378.49850     0.00000     0.00000     0.00000
  augment    17.17747    17.17747    17.17747     0.00000     0.00000     0.00000
  Kinetic   621.00647   621.75260   622.60755    -0.36084     0.69744    -0.95895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56991     9.16605    10.60134    -0.62514     1.71767     0.54322
  in kB       3.00495     2.87814     3.32882    -0.19630     0.53935     0.17057
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.95 kB
  Total+kin.     4.879       4.740       5.241      -0.053       0.519       0.271


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57965179 eV

  energy  without entropy=     -461.30936674  energy(sigma->0) =     -461.44450927
 
 d Force =-0.3136561E+00[-0.327E+00,-0.300E+00]  d Energy =-0.3136511E+00-0.505E-05
 d Force =-0.6663560E+00[-0.695E+00,-0.637E+00]  d Ewald  =-0.6663439E+00-0.121E-04


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


    POTLOK:  cpu time    0.1427: real time    0.1992


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.579652  see above
  kinetic energy EKIN   =         8.616362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.71 K)
  nose potential ES     =        -8.865087
  nose kinetic   EPS    =         0.498373
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330004 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3784: real time    0.5930
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        802.50        796.72

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.983
     LOOP+:  cpu time    6.0528: real time    6.4865


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.6078: real time    1.6080
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.7836: real time    1.8261

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2879906E+00  (-0.7516295E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0659011 magnetization 

  free energy =  -0.461291661213E+03  energy without entropy=  -0.461023245836E+03


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2578: real time    0.2757
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0587: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4102: real time    1.4296

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1085822E-04  (-0.1085012E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0660107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555

  free energy =  -0.461291672071E+03  energy without entropy=  -0.461023251230E+03


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1666: real time    0.1772
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9721: real time    0.9723
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1673: real time    1.1788

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1724902E-07  (-0.1917461E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0660107 magnetization 

  free energy =  -0.461291672088E+03  energy without entropy=  -0.461023256787E+03


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




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


    CHARGE:  cpu time    0.0700: real time    0.0701
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2926: real time    0.2928
    FORHAR:  cpu time    0.2253: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.72106  -626.70456  -627.83801     0.24168     1.79164     0.10692
  Hartree     3.97539     5.54705     4.63395     0.32731     0.57262    -0.54384
  E(xc)    -439.73566  -439.74092  -439.74214     0.00926    -0.01640     0.03755
  Local      23.27059    20.44096    23.05845    -0.79199    -1.24769     1.89009
  n-local   378.73101   378.73101   378.73101     0.00000     0.00000     0.00000
  augment    17.18795    17.18795    17.18795     0.00000     0.00000     0.00000
  Kinetic   621.16922   621.92245   622.84202    -0.33897     0.74912    -0.96618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96596     9.47244    10.96173    -0.55271     1.84929     0.52454
  in kB       3.12931     2.97434     3.44198    -0.17355     0.58067     0.16471
  external pressure =        3.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.91 kB
  Total+kin.     4.855       4.690       5.186      -0.038       0.552       0.256


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29167209 eV

  energy  without entropy=     -461.02325679  energy(sigma->0) =     -461.15746444
 
 d Force =-0.2879725E+00[-0.300E+00,-0.276E+00]  d Energy =-0.2879797E+00 0.723E-05
 d Force =-0.6153373E+00[-0.642E+00,-0.589E+00]  d Ewald  =-0.6153260E+00-0.113E-04


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


    POTLOK:  cpu time    0.1426: real time    0.1899


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.291672  see above
  kinetic energy EKIN   =         7.925537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.24 K)
  nose potential ES     =        -8.390335
  nose kinetic   EPS    =         0.430531
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325939 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3772: real time    0.5746
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        802.46        797.11

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.983
     LOOP+:  cpu time    6.4668: real time    6.8307


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    1.6267
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5693: real time    1.5695
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7452: real time    3.2918

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2596666E+00  (-0.6490498E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0670818 magnetization 

  free energy =  -0.461032005439E+03  energy without entropy=  -0.460765282234E+03


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1134
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0821: real time    1.0823
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2914

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8736336E-05  (-0.8729552E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0671844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.461032014175E+03  energy without entropy=  -0.460765297302E+03


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    0.9619: real time    0.9621
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0869: real time    1.1022

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2524757E-07  (-0.1504126E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0671844 magnetization 

  free energy =  -0.461032014200E+03  energy without entropy=  -0.460765293365E+03


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




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


    CHARGE:  cpu time    0.0696: real time    0.0696
    FORLOC:  cpu time    0.2152: real time    0.2153
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2921: real time    0.2922
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.41088  -626.45870  -627.83524     0.27714     1.88550     0.05105
  Hartree     4.08145     5.70529     4.65750     0.31019     0.56941    -0.55251
  E(xc)    -439.78488  -439.78684  -439.78881     0.00880    -0.01804     0.03836
  Local      22.89484    19.98455    22.97896    -0.75520    -1.25828     1.93400
  n-local   378.94020   378.94020   378.94020     0.00000     0.00000     0.00000
  augment    17.19736    17.19736    17.19736     0.00000     0.00000     0.00000
  Kinetic   621.32152   622.07790   623.04242    -0.31567     0.79458    -0.96889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32813     9.74826    11.28089    -0.47473     1.97316     0.50201
  in kB       3.24303     3.06095     3.54219    -0.14907     0.61957     0.15763
  external pressure =        3.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.59 kB
  total pressure  =      4.88 kB
  Total+kin.     4.838       4.649       5.138      -0.022       0.583       0.241


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03201420 eV

  energy  without entropy=     -460.76529336  energy(sigma->0) =     -460.89865378
 
 d Force =-0.2596700E+00[-0.271E+00,-0.249E+00]  d Energy =-0.2596579E+00-0.122E-04
 d Force =-0.5588086E+00[-0.583E+00,-0.535E+00]  d Ewald  =-0.5587986E+00-0.100E-04


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


    POTLOK:  cpu time    0.1429: real time    0.2220


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.032014  see above
  kinetic energy EKIN   =         7.327625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.67 K)
  nose potential ES     =        -7.958309
  nose kinetic   EPS    =         0.340345
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322353 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3781: real time    0.5447
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        802.42        796.88

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.983
     LOOP+:  cpu time    6.0858: real time    7.9620


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1190
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5746: real time    1.5748
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7511: real time    1.7899

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2294227E+00  (-0.5947108E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0681321 magnetization 

  free energy =  -0.460802591490E+03  energy without entropy=  -0.460537387093E+03


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2647

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8278210E-05  (-0.8244573E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0682174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6112
  0.6112

  free energy =  -0.460802599768E+03  energy without entropy=  -0.460537390718E+03


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1093
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9341: real time    0.9343
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0621: real time    1.0737

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.8715688E-08  (-0.1502824E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0682174 magnetization 

  free energy =  -0.460802599777E+03  energy without entropy=  -0.460537395142E+03


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




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


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2144: real time    0.2144
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2927: real time    0.2929
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12908  -626.23489  -627.84259     0.31332     1.97050    -0.00637
  Hartree     4.17980     5.85398     4.66961     0.29171     0.56235    -0.55778
  E(xc)    -439.82760  -439.82725  -439.83024     0.00825    -0.01946     0.03907
  Local      22.54943    19.56262    22.93374    -0.71447    -1.25827     1.96806
  n-local   379.12443   379.12443   379.12443     0.00000     0.00000     0.00000
  augment    17.20566    17.20566    17.20566     0.00000     0.00000     0.00000
  Kinetic   621.46177   622.21700   623.20826    -0.29124     0.83385    -0.96732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.65291     9.99005    11.55738    -0.39243     2.08897     0.47566
  in kB       3.34501     3.13687     3.62901    -0.12322     0.65594     0.14936
  external pressure =        3.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.48 kB
  total pressure  =      4.85 kB
  Total+kin.     4.828       4.617       5.099      -0.005       0.613       0.226


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80259978 eV

  energy  without entropy=     -460.53739514  energy(sigma->0) =     -460.66999746
 
 d Force =-0.2294057E+00[-0.240E+00,-0.219E+00]  d Energy =-0.2294144E+00 0.875E-05
 d Force =-0.4982707E+00[-0.520E+00,-0.476E+00]  d Ewald  =-0.4982617E+00-0.904E-05


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


    POTLOK:  cpu time    0.1427: real time    0.1951


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.802600  see above
  kinetic energy EKIN   =         6.825992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.08 K)
  nose potential ES     =        -7.583782
  nose kinetic   EPS    =         0.241156
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319234 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3785: real time    0.5240
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        803.28        797.38

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.984
     LOOP+:  cpu time    6.0465: real time    6.3492


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6070: real time    1.6072
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7834: real time    1.8240

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1978705E+00  (-0.5742832E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0690325 magnetization 

  free energy =  -0.460604729304E+03  energy without entropy=  -0.460340854494E+03


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0481: real time    1.0483
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2366: real time    1.2544

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9239190E-05  (-0.9228347E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0691063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7266
  0.7266

  free energy =  -0.460604738543E+03  energy without entropy=  -0.460340868168E+03


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9062: real time    0.9064
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0264: real time    1.0461

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5885795E-07  (-0.1377794E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0691063 magnetization 

  free energy =  -0.460604738602E+03  energy without entropy=  -0.460340865908E+03


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




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


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2250: real time    0.2252
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87739  -626.03414  -627.86001     0.34964     2.04670    -0.06487
  Hartree     4.26820     5.99257     4.67160     0.27188     0.55162    -0.55980
  E(xc)    -439.86396  -439.86200  -439.86592     0.00761    -0.02066     0.03963
  Local      22.23859    19.17671    22.92165    -0.67017    -1.24831     1.99221
  n-local   379.28181   379.28181   379.28181     0.00000     0.00000     0.00000
  augment    17.21280    17.21280    17.21280     0.00000     0.00000     0.00000
  Kinetic   621.58864   622.33879   623.33967    -0.26574     0.86729    -0.96147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.93720    10.19505    11.79011    -0.30678     2.19665     0.44570
  in kB       3.43428     3.20124     3.70209    -0.09633     0.68975     0.13995
  external pressure =        3.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.38 kB
  total pressure  =      4.83 kB
  Total+kin.     4.825       4.593       5.068       0.014       0.641       0.212


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60473860 eV

  energy  without entropy=     -460.34086591  energy(sigma->0) =     -460.47280225
 
 d Force =-0.1978663E+00[-0.207E+00,-0.188E+00]  d Energy =-0.1978612E+00-0.513E-05
 d Force =-0.4350354E+00[-0.455E+00,-0.415E+00]  d Ewald  =-0.4350272E+00-0.812E-05


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


    POTLOK:  cpu time    0.1418: real time    0.1958


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.604739  see above
  kinetic energy EKIN   =         6.420806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  199.49 K)
  nose potential ES     =        -7.279151
  nose kinetic   EPS    =         0.146421
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316663 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3734: real time    0.5817
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        803.98        796.80

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.986
     LOOP+:  cpu time    6.0181: real time    6.4045


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5775: real time    1.5777
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7535: real time    1.7897

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1655973E+00  (-0.5521260E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0697910 magnetization 

  free energy =  -0.460439141267E+03  energy without entropy=  -0.460176417716E+03


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1106
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    1.0680: real time    1.0683
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2558: real time    1.2744

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7648405E-05  (-0.7612147E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0698476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  0.7002

  free energy =  -0.460439148915E+03  energy without entropy=  -0.460176422663E+03


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1549: real time    0.1726
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9058: real time    0.9061
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0889: real time    1.1064

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8553798E-08  (-0.1276381E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0698476 magnetization 

  free energy =  -0.460439148924E+03  energy without entropy=  -0.460176426141E+03


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




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


    CHARGE:  cpu time    0.0697: real time    0.0697
    FORLOC:  cpu time    0.2145: real time    0.2145
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2924: real time    0.2925
    FORHAR:  cpu time    0.2247: real time    0.2249
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.65694  -625.85708  -627.88732     0.38564     2.11424    -0.12400
  Hartree     4.34766     6.12081     4.66189     0.25084     0.53733    -0.55860
  E(xc)    -439.89403  -439.89089  -439.89545     0.00692    -0.02168     0.04003
  Local      21.96259    18.82763    22.94420    -0.62269    -1.22881     2.00630
  n-local   379.41089   379.41089   379.41089     0.00000     0.00000     0.00000
  augment    17.21875    17.21875    17.21875     0.00000     0.00000     0.00000
  Kinetic   621.70114   622.44213   623.43685    -0.23937     0.89504    -0.95154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.17857    10.36075    11.97832    -0.21865     2.29613     0.41219
  in kB       3.51006     3.25327     3.76119    -0.06866     0.72098     0.12943
  external pressure =        3.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.31 kB
  total pressure  =      4.82 kB
  Total+kin.     4.828       4.577       5.044       0.033       0.667       0.198


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.43914892 eV

  energy  without entropy=     -460.17642614  energy(sigma->0) =     -460.30778753
 
 d Force =-0.1656098E+00[-0.175E+00,-0.157E+00]  d Energy =-0.1655897E+00-0.201E-04
 d Force =-0.3701932E+00[-0.389E+00,-0.351E+00]  d Ewald  =-0.3701861E+00-0.709E-05


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


    POTLOK:  cpu time    0.1416: real time    0.2087


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.439149  see above
  kinetic energy EKIN   =         6.110487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  189.85 K)
  nose potential ES     =        -7.054429
  nose kinetic   EPS    =         0.068393
  ---------------------------------------------------
  total energy   ETOTAL =      -461.314698 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3728: real time    0.5318
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        803.32        796.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.989
     LOOP+:  cpu time    6.0777: real time    6.4146


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5735: real time    1.5739
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7501: real time    1.7886

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1330529E+00  (-0.5763813E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0703956 magnetization 

  free energy =  -0.460306095996E+03  energy without entropy=  -0.460044333673E+03


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1117
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0464: real time    1.0466
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2355: real time    1.2523

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8156380E-05  (-0.8129152E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0704436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.460306104152E+03  energy without entropy=  -0.460044346483E+03


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8630: real time    0.8632
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9866: real time    1.0017

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4549474E-07  (-0.1168544E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0704436 magnetization 

  free energy =  -0.460306104198E+03  energy without entropy=  -0.460044343784E+03


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




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


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2930: real time    0.2931
    FORHAR:  cpu time    0.2248: real time    0.2249
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.46841  -625.70408  -627.92422     0.42090     2.17327    -0.18339
  Hartree     4.41630     6.23869     4.64189     0.22863     0.51966    -0.55438
  E(xc)    -439.91789  -439.91379  -439.91856     0.00620    -0.02254     0.04024
  Local      21.72436    18.51559    22.99971    -0.57236    -1.20029     2.01047
  n-local   379.50372   379.50372   379.50372     0.00000     0.00000     0.00000
  augment    17.22352    17.22352    17.22352     0.00000     0.00000     0.00000
  Kinetic   621.79856   622.52708   623.50020    -0.21213     0.91740    -0.93743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.36867    10.47924    12.11477    -0.12876     2.38750     0.37551
  in kB       3.56976     3.29048     3.80403    -0.04043     0.74967     0.11791
  external pressure =        3.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.25 kB
  total pressure  =      4.81 kB
  Total+kin.     4.832       4.565       5.025       0.054       0.692       0.185


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.30610420 eV

  energy  without entropy=     -460.04434378  energy(sigma->0) =     -460.17522399
 
 d Force =-0.1330471E+00[-0.142E+00,-0.124E+00]  d Energy =-0.1330447E+00-0.236E-05
 d Force =-0.3046429E+00[-0.323E+00,-0.286E+00]  d Ewald  =-0.3046362E+00-0.662E-05


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


    POTLOK:  cpu time    0.1429: real time    0.2017


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.306104  see above
  kinetic energy EKIN   =         5.892856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  183.09 K)
  nose potential ES     =        -6.917288
  nose kinetic   EPS    =         0.017168
  ---------------------------------------------------
  total energy   ETOTAL =      -461.313369 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3770: real time    0.5877
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        803.59        797.19

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.992
     LOOP+:  cpu time    5.9460: real time    6.3443


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5848: real time    1.5851
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7610: real time    1.7974

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1005636E+00  (-0.5791543E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0708577 magnetization 

  free energy =  -0.460205540520E+03  energy without entropy=  -0.459944555675E+03


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2439: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8333413E-05  (-0.8320844E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0708870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569

  free energy =  -0.460205548854E+03  energy without entropy=  -0.459944562200E+03


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8965: real time    0.8967
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0252: real time    1.0407

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3865489E-07  (-0.1357626E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0708870 magnetization 

  free energy =  -0.460205548892E+03  energy without entropy=  -0.459944564858E+03


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




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


    CHARGE:  cpu time    0.0695: real time    0.0695
    FORLOC:  cpu time    0.2150: real time    0.2150
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2932: real time    0.2935
    FORHAR:  cpu time    0.2251: real time    0.2253
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.31205  -625.57526  -627.97026     0.45506     2.22395    -0.24267
  Hartree     4.47560     6.34595     4.61038     0.20526     0.49877    -0.54707
  E(xc)    -439.93567  -439.93064  -439.93518     0.00545    -0.02328     0.04028
  Local      21.52290    18.24076    23.08897    -0.51935    -1.16313     2.00462
  n-local   379.57755   379.57755   379.57755     0.00000     0.00000     0.00000
  augment    17.22706    17.22706    17.22706     0.00000     0.00000     0.00000
  Kinetic   621.88036   622.59303   623.53061    -0.18419     0.93438    -0.91931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.52426    10.56697    12.21765    -0.03776     2.47069     0.33585
  in kB       3.61861     3.31802     3.83634    -0.01186     0.77580     0.10546
  external pressure =        3.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.22 kB
  total pressure  =      4.81 kB
  Total+kin.     4.845       4.563       5.016       0.074       0.714       0.172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.20554889 eV

  energy  without entropy=     -459.94456486  energy(sigma->0) =     -460.07505688
 
 d Force =-0.1005497E+00[-0.109E+00,-0.921E-01]  d Energy =-0.1005553E+00 0.561E-05
 d Force =-0.2391539E+00[-0.257E+00,-0.221E+00]  d Ewald  =-0.2391483E+00-0.564E-05


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


    POTLOK:  cpu time    0.1427: real time    0.2040


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.205549  see above
  kinetic energy EKIN   =         5.765897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  179.14 K)
  nose potential ES     =        -6.873105
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =      -461.312726 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3764: real time    0.6364
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        803.91        796.21

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.995
     LOOP+:  cpu time    6.0063: real time    6.4622


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1294
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5865: real time    1.5867
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7625: real time    1.8121

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6849020E-01  (-0.5860925E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0711553 magnetization 

  free energy =  -0.460137058655E+03  energy without entropy=  -0.459876662690E+03


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0468: real time    1.0472
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2590

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6142685E-05  (-0.6135454E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0711746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063

  free energy =  -0.460137064798E+03  energy without entropy=  -0.459876671268E+03


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8516: real time    0.8518
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9781: real time    0.9932

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3469495E-07  (-0.9553744E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0711746 magnetization 

  free energy =  -0.460137064833E+03  energy without entropy=  -0.459876670328E+03


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




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


    CHARGE:  cpu time    0.0607: real time    0.0608
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2929: real time    0.2930
    FORHAR:  cpu time    0.2255: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.18777  -625.47058  -628.02484     0.48784     2.26646    -0.30151
  Hartree     4.52405     6.44290     4.56891     0.18076     0.47476    -0.53682
  E(xc)    -439.94747  -439.94138  -439.94528     0.00466    -0.02392     0.04015
  Local      21.36009    18.00237    23.20986    -0.46382    -1.11764     1.98891
  n-local   379.61392   379.61392   379.61392     0.00000     0.00000     0.00000
  augment    17.22936    17.22936    17.22936     0.00000     0.00000     0.00000
  Kinetic   621.94605   622.64052   623.52881    -0.15559     0.94618    -0.89714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.62673    10.60562    12.26925     0.05386     2.54584     0.29359
  in kB       3.65079     3.33016     3.85254     0.01691     0.79939     0.09219
  external pressure =        3.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.20 kB
  total pressure  =      4.81 kB
  Total+kin.     4.858       4.565       5.010       0.095       0.735       0.159


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.13706483 eV

  energy  without entropy=     -459.87667033  energy(sigma->0) =     -460.00686758
 
 d Force =-0.6848731E-01[-0.770E-01,-0.600E-01]  d Energy =-0.6848406E-01-0.325E-05
 d Force =-0.1743715E+00[-0.192E+00,-0.156E+00]  d Ewald  =-0.1743670E+00-0.456E-05


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


    POTLOK:  cpu time    0.1430: real time    0.2066


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.137065  see above
  kinetic energy EKIN   =         5.728214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  177.97 K)
  nose potential ES     =        -6.925021
  nose kinetic   EPS    =         0.021062
  ---------------------------------------------------
  total energy   ETOTAL =      -461.312809 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3771: real time    0.5797
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        804.53        795.62

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-0.998
     LOOP+:  cpu time    5.9459: real time    6.3433


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1168
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5768: real time    1.5770
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7531: real time    1.7904

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3724350E-01  (-0.6030751E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0713066 magnetization 

  free energy =  -0.460099821301E+03  energy without entropy=  -0.459839830196E+03


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0847: real time    1.0849
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4646984E-05  (-0.4586270E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0713135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  0.6986

  free energy =  -0.460099825948E+03  energy without entropy=  -0.459839832027E+03


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8400: real time    0.8404
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9648: real time    0.9803

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2785782E-08  (-0.8358643E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0713135 magnetization 

  free energy =  -0.460099825945E+03  energy without entropy=  -0.459839834452E+03


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




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


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2150: real time    0.2150
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2929: real time    0.2931
    FORHAR:  cpu time    0.2250: real time    0.2251
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.09521  -625.38988  -628.08722     0.51895     2.30098    -0.35959
  Hartree     4.56302     6.52950     4.51631     0.15520     0.44762    -0.52380
  E(xc)    -439.95336  -439.94589  -439.94885     0.00380    -0.02445     0.03985
  Local      21.23452    17.79992    23.36295    -0.40593    -1.06385     1.96360
  n-local   379.62948   379.62948   379.62948     0.00000     0.00000     0.00000
  augment    17.23046    17.23046    17.23046     0.00000     0.00000     0.00000
  Kinetic   621.99576   622.66973   623.49564    -0.12647     0.95276    -0.87111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.69318    10.61183    12.28727     0.14555     2.61305     0.24894
  in kB       3.67165     3.33211     3.85820     0.04570     0.82050     0.07817
  external pressure =        3.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.20 kB
  total pressure  =      4.82 kB
  Total+kin.     4.877       4.575       5.013       0.116       0.754       0.147


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.09982594 eV

  energy  without entropy=     -459.83983445  energy(sigma->0) =     -459.96983020
 
 d Force =-0.3724123E-01[-0.461E-01,-0.284E-01]  d Energy =-0.3723889E-01-0.234E-05
 d Force =-0.1108858E+00[-0.129E+00,-0.924E-01]  d Ewald  =-0.1108819E+00-0.382E-05


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


    POTLOK:  cpu time    0.1428: real time    0.1998


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.099826  see above
  kinetic energy EKIN   =         5.779285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  179.56 K)
  nose potential ES     =        -7.073969
  nose kinetic   EPS    =         0.080910
  ---------------------------------------------------
  total energy   ETOTAL =      -461.313600 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.5584
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        804.22        795.78

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.002
     LOOP+:  cpu time    5.9709: real time    6.3139


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6139: real time    1.6141
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7894: real time    1.8280

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.7124651E-02  (-0.6435073E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0713171 magnetization 

  free energy =  -0.460092701297E+03  energy without entropy=  -0.459832922401E+03


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1231
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1062: real time    1.1063
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2885: real time    1.3231

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4597652E-05  (-0.4568036E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0713116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  0.7655

  free energy =  -0.460092705894E+03  energy without entropy=  -0.459832928326E+03


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8274: real time    0.8276
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9555: real time    0.9686

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.4161438E-07  (-0.7065663E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0713116 magnetization 

  free energy =  -0.460092705936E+03  energy without entropy=  -0.459832928359E+03


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




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


    CHARGE:  cpu time    0.0672: real time    0.0673
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2930: real time    0.2931
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.03372  -625.33287  -628.15643     0.54816     2.32766    -0.41659
  Hartree     4.59141     6.60645     4.45416     0.12855     0.41737    -0.50807
  E(xc)    -439.95333  -439.94401  -439.94595     0.00287    -0.02486     0.03937
  Local      21.14715    17.63186    23.54574    -0.34576    -1.00171     1.92880
  n-local   379.61337   379.61337   379.61337     0.00000     0.00000     0.00000
  augment    17.23045    17.23045    17.23045     0.00000     0.00000     0.00000
  Kinetic   622.02958   622.68175   623.43208    -0.09685     0.95404    -0.84122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.71343    10.57551    12.26193     0.23697     2.67250     0.20228
  in kB       3.67801     3.32070     3.85024     0.07441     0.83916     0.06352
  external pressure =        3.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.22 kB
  total pressure  =      4.84 kB
  Total+kin.     4.899       4.591       5.022       0.137       0.770       0.137


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.09270594 eV

  energy  without entropy=     -459.83292836  energy(sigma->0) =     -459.96281715
 
 d Force =-0.7108875E-02[-0.164E-01, 0.215E-02]  d Energy =-0.7120009E-02 0.111E-04
 d Force =-0.4928259E-01[-0.685E-01,-0.301E-01]  d Ewald  =-0.4928010E-01-0.248E-05


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


    POTLOK:  cpu time    0.1426: real time    0.1998


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.092706  see above
  kinetic energy EKIN   =         5.919623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  183.92 K)
  nose potential ES     =        -7.318689
  nose kinetic   EPS    =         0.176729
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315043 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.5692
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        804.10        795.66

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.005
     LOOP+:  cpu time    6.0161: real time    6.3805


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4838: real time    1.4840
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0612: real time    0.0616
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6613: real time    1.6975

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.2157496E-01  (-0.6592809E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0711950 magnetization 

  free energy =  -0.460114280855E+03  energy without entropy=  -0.459854524223E+03


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.0693: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4193133E-05  (-0.4136780E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0711732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.460114285048E+03  energy without entropy=  -0.459854529200E+03


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8215: real time    0.8217
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9352: real time    0.9594

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.4640697E-08  (-0.8199947E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0711732 magnetization 

  free energy =  -0.460114285043E+03  energy without entropy=  -0.459854530141E+03


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




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


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2252: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.00235  -625.29918  -628.23133     0.57525     2.34668    -0.47218
  Hartree     4.61099     6.67348     4.38144     0.10090     0.38413    -0.48965
  E(xc)    -439.94746  -439.93567  -439.93671     0.00187    -0.02511     0.03871
  Local      21.09564    17.49758    23.75820    -0.28344    -0.93129     1.88468
  n-local   379.57013   379.57013   379.57013     0.00000     0.00000     0.00000
  augment    17.22934    17.22934    17.22934     0.00000     0.00000     0.00000
  Kinetic   622.04800   622.67709   623.33960    -0.06693     0.94990    -0.80766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.69281    10.50129    12.19920     0.32765     2.72432     0.15390
  in kB       3.67154     3.29740     3.83054     0.10288     0.85544     0.04833
  external pressure =        3.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.26 kB
  total pressure  =      4.86 kB
  Total+kin.     4.926       4.614       5.039       0.158       0.785       0.127


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.11428504 eV

  energy  without entropy=     -459.85453014  energy(sigma->0) =     -459.98440759
 
 d Force = 0.2158598E-01[ 0.117E-01, 0.315E-01]  d Energy = 0.2157911E-01 0.687E-05
 d Force = 0.9840001E-02[-0.105E-01, 0.302E-01]  d Ewald  = 0.9841334E-02-0.133E-05


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


    POTLOK:  cpu time    0.1426: real time    0.1977


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.114285  see above
  kinetic energy EKIN   =         6.150665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  191.10 K)
  nose potential ES     =        -7.655716
  nose kinetic   EPS    =         0.302248
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317088 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3776: real time    0.5841
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        804.02        795.39

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.009
     LOOP+:  cpu time    5.8292: real time    6.2081


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1215
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5845: real time    1.5848
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7615: real time    1.8025

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4845130E-01  (-0.7352123E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0709391 magnetization 

  free energy =  -0.460162736351E+03  energy without entropy=  -0.459902807925E+03


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0477: real time    1.0479
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2382: real time    1.2550

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7514605E-05  (-0.7491396E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0709039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7221
  0.7221

  free energy =  -0.460162743866E+03  energy without entropy=  -0.459902816803E+03


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1121
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9052: real time    0.9057
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0303: real time    1.0462

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8532243E-07  (-0.1200954E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0709039 magnetization 

  free energy =  -0.460162743951E+03  energy without entropy=  -0.459902817218E+03


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




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


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3331: real time    0.3333
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2251: real time    0.2253
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.99986  -625.28833  -628.31049     0.60002     2.35821    -0.52600
  Hartree     4.62061     6.73159     4.30015     0.07218     0.34771    -0.46870
  E(xc)    -439.93593  -439.92104  -439.92146     0.00085    -0.02516     0.03789
  Local      21.08058    17.39488    23.99693    -0.21888    -0.85217     1.83165
  n-local   379.50277   379.50277   379.50277     0.00000     0.00000     0.00000
  augment    17.22719    17.22719    17.22719     0.00000     0.00000     0.00000
  Kinetic   622.05114   622.65745   623.21951    -0.03680     0.94017    -0.77056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.63500    10.39301    12.10311     0.41738     2.76876     0.10428
  in kB       3.65338     3.26340     3.80037     0.13106     0.86939     0.03274
  external pressure =        3.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =      4.89 kB
  Total+kin.     4.958       4.647       5.065       0.178       0.797       0.119


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.16274395 eV

  energy  without entropy=     -459.90281722  energy(sigma->0) =     -460.03278058
 
 d Force = 0.4848217E-01[ 0.377E-01, 0.593E-01]  d Energy = 0.4845891E-01 0.233E-04
 d Force = 0.6582012E-01[ 0.439E-01, 0.878E-01]  d Ewald  = 0.6581989E-01 0.229E-06


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


    POTLOK:  cpu time    0.1427: real time    0.2124


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.162744  see above
  kinetic energy EKIN   =         6.474455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  201.16 K)
  nose potential ES     =        -8.079340
  nose kinetic   EPS    =         0.447998
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319631 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3785: real time    0.5685
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.40        796.17

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.012
     LOOP+:  cpu time    6.0151: real time    6.3908


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1246
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.5350: real time    1.5352
       DOS:  cpu time    0.0024: real time    0.0047
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7112: real time    1.7579

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.7315650E-01  (-0.7518464E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0705580 magnetization 

  free energy =  -0.460235900371E+03  energy without entropy=  -0.459975602639E+03


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0807: real time    1.0809
       DOS:  cpu time    0.0024: real time    0.0070
    CHARGE:  cpu time    0.0603: real time    0.0642
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2722: real time    1.2967

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5737393E-05  (-0.5666991E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0705075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6003

  free energy =  -0.460235906108E+03  energy without entropy=  -0.459975609931E+03


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1107
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8586: real time    0.8589
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9816: real time    0.9977

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3056357E-07  (-0.1047131E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0705075 magnetization 

  free energy =  -0.460235906139E+03  energy without entropy=  -0.459975610075E+03


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




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


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2148: real time    0.2149
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2936: real time    0.2941
    FORHAR:  cpu time    0.2251: real time    0.2253
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02463  -625.29972  -628.39221     0.62229     2.36241    -0.57768
  Hartree     4.62209     6.78061     4.20955     0.04257     0.30831    -0.44532
  E(xc)    -439.91902  -439.90054  -439.90065    -0.00017    -0.02500     0.03692
  Local      21.09906    17.32273    24.26090    -0.15226    -0.76442     1.77016
  n-local   379.41082   379.41082   379.41082     0.00000     0.00000     0.00000
  augment    17.22401    17.22401    17.22401     0.00000     0.00000     0.00000
  Kinetic   622.03969   622.62359   623.07401    -0.00667     0.92466    -0.73032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.54054    10.25000    11.97494     0.50575     2.80596     0.05377
  in kB       3.62372     3.21849     3.76012     0.15881     0.88107     0.01688
  external pressure =        3.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.40 kB
  total pressure  =      4.93 kB
  Total+kin.     4.997       4.690       5.102       0.197       0.807       0.112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23590614 eV

  energy  without entropy=     -459.97561008  energy(sigma->0) =     -460.10575811
 
 d Force = 0.7316200E-01[ 0.613E-01, 0.850E-01]  d Energy = 0.7316219E-01-0.191E-06
 d Force = 0.1178831E+00[ 0.939E-01, 0.142E+00]  d Ewald  = 0.1178811E+00 0.203E-05


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


    POTLOK:  cpu time    0.1426: real time    0.1967


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.235906  see above
  kinetic energy EKIN   =         6.893099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.16 K)
  nose potential ES     =        -8.581562
  nose kinetic   EPS    =         0.601743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322626 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3776: real time    0.5583
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        802.73        796.13

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.015
     LOOP+:  cpu time    5.9480: real time    6.3116


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4596: real time    1.4598
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6358: real time    1.6755

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.9504637E-01  (-0.8031502E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0700688 magnetization 

  free energy =  -0.460330952480E+03  energy without entropy=  -0.460070087205E+03


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0556: real time    1.0558
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4688666E-05  (-0.4627456E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0700036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875

  free energy =  -0.460330957169E+03  energy without entropy=  -0.460070092233E+03


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8224: real time    0.8225
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9409: real time    0.9653

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.4987896E-07  (-0.7906991E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0700036 magnetization 

  free energy =  -0.460330957219E+03  energy without entropy=  -0.460070093671E+03


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




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


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3328: real time    0.3333
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2930: real time    0.2932
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.07461  -625.33264  -628.47444     0.64187     2.35949    -0.62682
  Hartree     4.61491     6.82152     4.11169     0.01204     0.26589    -0.41964
  E(xc)    -439.89699  -439.87491  -439.87478    -0.00116    -0.02462     0.03584
  Local      21.15033    17.27854    24.54588    -0.08353    -0.66766     1.70078
  n-local   379.29188   379.29188   379.29188     0.00000     0.00000     0.00000
  augment    17.21995    17.21995    17.21995     0.00000     0.00000     0.00000
  Kinetic   622.01447   622.57781   622.90522     0.02325     0.90312    -0.68735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.40846    10.07066    11.81390     0.59247     2.83622     0.00280
  in kB       3.58225     3.16218     3.70956     0.18603     0.89057     0.00088
  external pressure =        3.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.49 kB
  total pressure  =      4.98 kB
  Total+kin.     5.043       4.743       5.149       0.215       0.815       0.107


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.33095722 eV

  energy  without entropy=     -460.07009367  energy(sigma->0) =     -460.20052545
 
 d Force = 0.9508213E-01[ 0.819E-01, 0.108E+00]  d Energy = 0.9505108E-01 0.311E-04
 d Force = 0.1651320E+00[ 0.139E+00, 0.192E+00]  d Ewald  = 0.1651278E+00 0.421E-05


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


    POTLOK:  cpu time    0.1431: real time    0.1989


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.330957  see above
  kinetic energy EKIN   =         7.407887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.16 K)
  nose potential ES     =        -9.152034
  nose kinetic   EPS    =         0.749164
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325940 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3767: real time    0.5658
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.07 KBytes
  max/ min on nodes  :        802.97        795.23

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.018
     LOOP+:  cpu time    5.8038: real time    6.1665


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5600: real time    1.5602
       DOS:  cpu time    0.0024: real time    0.0047
    CHARGE:  cpu time    0.0608: real time    0.0624
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7369: real time    1.7764

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1137335E+00  (-0.9120692E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0694826 magnetization 

  free energy =  -0.460444690707E+03  energy without entropy=  -0.460183060007E+03


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0567: real time    1.0570
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8199710E-05  (-0.8135784E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0694026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719

  free energy =  -0.460444698906E+03  energy without entropy=  -0.460183071539E+03


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8850: real time    0.8858
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9997: real time    1.0263

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6690061E-07  (-0.1350784E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0694026 magnetization 

  free energy =  -0.460444698973E+03  energy without entropy=  -0.460183070488E+03


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




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


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2929: real time    0.2931
    FORHAR:  cpu time    0.2254: real time    0.2255
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.14727  -625.38619  -628.55475     0.65860     2.34969    -0.67298
  Hartree     4.60102     6.85466     4.00648    -0.01929     0.22023    -0.39198
  E(xc)    -439.87024  -439.84520  -439.84446    -0.00207    -0.02401     0.03465
  Local      21.23052    17.26023    24.84924    -0.01281    -0.56131     1.62433
  n-local   379.14930   379.14930   379.14930     0.00000     0.00000     0.00000
  augment    17.21508    17.21508    17.21508     0.00000     0.00000     0.00000
  Kinetic   621.97671   622.52182   622.71622     0.05266     0.87546    -0.64218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.24362     9.85820    11.62561     0.67710     2.86006    -0.04816
  in kB       3.53049     3.09547     3.65044     0.21261     0.89806    -0.01512
  external pressure =        3.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.61 kB
  total pressure  =      5.04 kB
  Total+kin.     5.096       4.806       5.208       0.231       0.821       0.104


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44469897 eV

  energy  without entropy=     -460.18307049  energy(sigma->0) =     -460.31388473
 
 d Force = 0.1137664E+00[ 0.991E-01, 0.128E+00]  d Energy = 0.1137418E+00 0.246E-04
 d Force = 0.2065231E+00[ 0.177E+00, 0.236E+00]  d Ewald  = 0.2065162E+00 0.683E-05


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


    POTLOK:  cpu time    0.1427: real time    0.2033


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.444699  see above
  kinetic energy EKIN   =         8.018277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.12 K)
  nose potential ES     =        -9.778032
  nose kinetic   EPS    =         0.874893
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329561 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3749: real time    0.5759
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        803.32        795.98

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.020
     LOOP+:  cpu time    5.9543: real time    6.3579


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5220: real time    1.5226
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6988: real time    1.7428

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1285775E+00  (-0.9605779E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0688099 magnetization 

  free energy =  -0.460573276436E+03  energy without entropy=  -0.460310689063E+03


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1126
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0553: real time    1.0555
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2623

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6796029E-05  (-0.6744742E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0687134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788

  free energy =  -0.460573283232E+03  energy without entropy=  -0.460310696661E+03


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1101
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8468: real time    0.8470
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9711: real time    0.9857

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1116478E-06  (-0.1077333E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0687134 magnetization 

  free energy =  -0.460573283344E+03  energy without entropy=  -0.460310698470E+03


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




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


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2150: real time    0.2150
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23946  -625.45929  -628.63032     0.67232     2.33329    -0.71571
  Hartree     4.58013     6.88106     3.89648    -0.05133     0.17159    -0.36250
  E(xc)    -439.83936  -439.81276  -439.81033    -0.00291    -0.02313     0.03337
  Local      21.33769    17.26460    25.16509     0.05985    -0.44531     1.54169
  n-local   378.99662   378.99662   378.99662     0.00000     0.00000     0.00000
  augment    17.20951    17.20951    17.20951     0.00000     0.00000     0.00000
  Kinetic   621.92737   622.45832   622.51049     0.08128     0.84140    -0.59559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.06102     9.62658    11.42605     0.75922     2.87784    -0.09873
  in kB       3.47315     3.02274     3.58777     0.23839     0.90364    -0.03100
  external pressure =        3.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      5.11 kB
  Total+kin.     5.161       4.885       5.285       0.246       0.825       0.103


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.57328334 eV

  energy  without entropy=     -460.31069847  energy(sigma->0) =     -460.44199091
 
 d Force = 0.1286061E+00[ 0.112E+00, 0.145E+00]  d Energy = 0.1285844E+00 0.217E-04
 d Force = 0.2408683E+00[ 0.208E+00, 0.273E+00]  d Ewald  = 0.2408588E+00 0.953E-05


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


    POTLOK:  cpu time    0.1427: real time    0.2019


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.573283  see above
  kinetic energy EKIN   =         8.720364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.94 K)
  nose potential ES     =       -10.444472
  nose kinetic   EPS    =         0.963928
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333463 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3724: real time    0.5632
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6396.02 KBytes
  max/ min on nodes  :        804.34        795.66

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.021
     LOOP+:  cpu time    5.8882: real time    6.2514


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5386: real time    1.5389
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7148: real time    1.7529

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1388870E+00  (-0.1020179E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0680695 magnetization 

  free energy =  -0.460712170191E+03  energy without entropy=  -0.460448443569E+03


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1480
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0636: real time    1.0641
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.3063

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7332292E-05  (-0.7233522E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0679641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.460712177523E+03  energy without entropy=  -0.460448457121E+03


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0446: real time    1.0450
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1725: real time    1.1896

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6691016E-07  (-0.1523147E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0679641 magnetization 

  free energy =  -0.460712177590E+03  energy without entropy=  -0.460448454436E+03


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




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


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2151: real time    0.2151
    FORNL :  cpu time    0.3335: real time    0.3336
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2929: real time    0.2931
    FORHAR:  cpu time    0.2250: real time    0.2252
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.34741  -625.55057  -628.69795     0.68291     2.31066    -0.75450
  Hartree     4.55494     6.90116     3.78190    -0.08382     0.11980    -0.33146
  E(xc)    -439.80521  -439.77901  -439.77309    -0.00371    -0.02195     0.03204
  Local      21.46614    17.28881    25.48932     0.13417    -0.31920     1.45389
  n-local   378.82489   378.82489   378.82489     0.00000     0.00000     0.00000
  augment    17.20345    17.20345    17.20345     0.00000     0.00000     0.00000
  Kinetic   621.86844   622.38972   622.29275     0.10868     0.80122    -0.54849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.85375     9.36696    11.20977     0.83823     2.89052    -0.14853
  in kB       3.40807     2.94122     3.51986     0.26320     0.90762    -0.04664
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.20 kB
  Total+kin.     5.234       4.975       5.376       0.258       0.827       0.104


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71217759 eV

  energy  without entropy=     -460.44845444  energy(sigma->0) =     -460.58031601
 
 d Force = 0.1389354E+00[ 0.121E+00, 0.157E+00]  d Energy = 0.1388942E+00 0.412E-04
 d Force = 0.2668671E+00[ 0.231E+00, 0.303E+00]  d Ewald  = 0.2668543E+00 0.128E-04


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


    POTLOK:  cpu time    0.1426: real time    0.2037


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.712178  see above
  kinetic energy EKIN   =         9.505118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.32 K)
  nose potential ES     =       -11.134006
  nose kinetic   EPS    =         1.003440
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337626 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3767: real time    0.5739
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.09 KBytes
  max/ min on nodes  :        804.14        795.47

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.022
     LOOP+:  cpu time    6.1081: real time    6.5352


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5601: real time    1.5603
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7356: real time    1.7725

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1441850E+00  (-0.1154652E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0672879 magnetization 

  free energy =  -0.460856362535E+03  energy without entropy=  -0.460591340910E+03


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0576: real time    1.0579
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1088928E-04  (-0.1082157E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0671664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.6266

  free energy =  -0.460856373424E+03  energy without entropy=  -0.460591349550E+03


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9818: real time    0.9820
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1081: real time    1.1273

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1561411E-06  (-0.1812060E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0671664 magnetization 

  free energy =  -0.460856373580E+03  energy without entropy=  -0.460591353371E+03


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




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


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2928: real time    0.2929
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.46660  -625.65842  -628.75406     0.69026     2.28225    -0.78890
  Hartree     4.52531     6.91633     3.66628    -0.11664     0.06506    -0.29929
  E(xc)    -439.76900  -439.74522  -439.73356    -0.00448    -0.02046     0.03065
  Local      21.61268    17.32853    25.81366     0.20994    -0.18306     1.36235
  n-local   378.64824   378.64824   378.64824     0.00000     0.00000     0.00000
  augment    17.19698    17.19698    17.19698     0.00000     0.00000     0.00000
  Kinetic   621.80114   622.31985   622.06756     0.13448     0.75512    -0.50203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.63726     9.09480    10.99361     0.91357     2.89891    -0.19722
  in kB       3.34009     2.85576     3.45199     0.28686     0.91026    -0.06193
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.29 kB
  Total+kin.     5.319       5.078       5.485       0.268       0.828       0.107


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85637358 eV

  energy  without entropy=     -460.59135337  energy(sigma->0) =     -460.72386348
 
 d Force = 0.1442225E+00[ 0.124E+00, 0.165E+00]  d Energy = 0.1441960E+00 0.265E-04
 d Force = 0.2831781E+00[ 0.243E+00, 0.323E+00]  d Ewald  = 0.2831621E+00 0.160E-04


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


    POTLOK:  cpu time    0.1431: real time    0.2283


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.856374  see above
  kinetic energy EKIN   =        10.356661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.78 K)
  nose potential ES     =       -11.827253
  nose kinetic   EPS    =         0.984868
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342098 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3769: real time    0.5835
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6395.94 KBytes
  max/ min on nodes  :        803.63        795.16

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.022
     LOOP+:  cpu time    6.0881: real time    6.4953


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1169
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5558: real time    1.5560
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7304: real time    1.7669

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1438807E+00  (-0.1230456E-03)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0664701 magnetization 

  free energy =  -0.461000254143E+03  energy without entropy=  -0.460733803103E+03


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0563: real time    1.0565
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0605
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2449: real time    1.2632

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8171066E-05  (-0.8044687E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0663405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5772
  0.5772

  free energy =  -0.461000262314E+03  energy without entropy=  -0.460733818208E+03


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1106
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0264: real time    1.0266
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1505: real time    1.1663

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7601921E-07  (-0.1508445E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0663405 magnetization 

  free energy =  -0.461000262390E+03  energy without entropy=  -0.460733814901E+03


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




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


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2255: real time    0.2256
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.59188  -625.78095  -628.79480     0.69434     2.24862    -0.81845
  Hartree     4.49440     6.92724     3.55025    -0.14947     0.00740    -0.26644
  E(xc)    -439.73205  -439.71213  -439.69274    -0.00518    -0.01868     0.02924
  Local      21.76995    17.37988    26.13230     0.28671    -0.03689     1.26859
  n-local   378.46585   378.46585   378.46585     0.00000     0.00000     0.00000
  augment    17.19028    17.19028    17.19028     0.00000     0.00000     0.00000
  Kinetic   621.72753   622.25203   621.84104     0.15817     0.70394    -0.45741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41259     8.81071    10.78069     0.98457     2.90439    -0.24447
  in kB       3.26955     2.76656     3.38513     0.30916     0.91198    -0.07676
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.40 kB
  Total+kin.     5.410       5.190       5.608       0.275       0.827       0.112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00026239 eV

  energy  without entropy=     -460.73381490  energy(sigma->0) =     -460.86703865
 
 d Force = 0.1439063E+00[ 0.121E+00, 0.166E+00]  d Energy = 0.1438888E+00 0.175E-04
 d Force = 0.2885524E+00[ 0.244E+00, 0.333E+00]  d Ewald  = 0.2885336E+00 0.187E-04


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


    POTLOK:  cpu time    0.1428: real time    0.2113


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.000262  see above
  kinetic energy EKIN   =        11.250554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.55 K)
  nose potential ES     =       -12.503191
  nose kinetic   EPS    =         0.906036
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346863 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.6381
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6394.38 KBytes
  max/ min on nodes  :        802.89        795.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.022
     LOOP+:  cpu time    6.1080: real time    6.5511


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5052: real time    1.5054
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6809: real time    1.7226

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1374366E+00  (-0.1289124E-03)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0656639 magnetization 

  free energy =  -0.461137698930E+03  energy without entropy=  -0.460869740155E+03


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1108
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0575: real time    1.0577
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2378: real time    1.2625

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7988946E-05  (-0.7890232E-05)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0655243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.461137706919E+03  energy without entropy=  -0.460869743879E+03


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1100
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9707: real time    0.9709
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0842: real time    1.1097

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1227600E-06  (-0.1511813E-06)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0655243 magnetization 

  free energy =  -0.461137707042E+03  energy without entropy=  -0.460869748889E+03


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




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


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2933: real time    0.2937
    FORHAR:  cpu time    0.2254: real time    0.2256
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.71741  -625.91593  -628.81621     0.69518     2.21045    -0.84276
  Hartree     4.46268     6.93545     3.43788    -0.18200    -0.05282    -0.23343
  E(xc)    -439.69563  -439.67994  -439.65181    -0.00575    -0.01666     0.02787
  Local      21.93289    17.43756    26.43552     0.36387     0.11873     1.17436
  n-local   378.28034   378.28034   378.28034     0.00000     0.00000     0.00000
  augment    17.18366    17.18366    17.18366     0.00000     0.00000     0.00000
  Kinetic   621.64985   622.19112   621.61941     0.17924     0.64852    -0.41600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18489     8.52077    10.57729     1.05055     2.90822    -0.28996
  in kB       3.19805     2.67552     3.32126     0.32987     0.91318    -0.09105
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.45 kB
  total pressure  =      5.52 kB
  Total+kin.     5.504       5.307       5.740       0.279       0.826       0.118


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13770704 eV

  energy  without entropy=     -460.86974889  energy(sigma->0) =     -461.00372797
 
 d Force = 0.1375085E+00[ 0.113E+00, 0.162E+00]  d Energy = 0.1374447E+00 0.638E-04
 d Force = 0.2819490E+00[ 0.233E+00, 0.331E+00]  d Ewald  = 0.2819270E+00 0.219E-04


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


    POTLOK:  cpu time    0.1422: real time    0.2085


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.137707  see above
  kinetic energy EKIN   =        12.152821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.58 K)
  nose potential ES     =       -13.139770
  nose kinetic   EPS    =         0.772861
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351796 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3772: real time    0.5809
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6394.26 KBytes
  max/ min on nodes  :        802.73        795.78

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.020
     LOOP+:  cpu time    5.9900: real time    6.4121


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5692: real time    1.5694
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7443: real time    1.7814

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1247654E+00  (-0.1419710E-03)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0648839 magnetization 

  free energy =  -0.461262472303E+03  energy without entropy=  -0.460992969036E+03


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0568: real time    1.0571
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2628

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1459816E-04  (-0.1448487E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0647453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5927
  0.5927

  free energy =  -0.461262486901E+03  energy without entropy=  -0.460992992019E+03


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0480: real time    1.0482
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1739: real time    1.1904

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1696790E-06  (-0.2622175E-06)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0647453 magnetization 

  free energy =  -0.461262487071E+03  energy without entropy=  -0.460992987098E+03


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




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


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3331: real time    0.3334
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2929: real time    0.2931
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83698  -626.06089  -628.81440     0.69290     2.16850    -0.86153
  Hartree     4.43354     6.94146     3.33057    -0.21379    -0.11538    -0.20075
  E(xc)    -439.66088  -439.64873  -439.61241    -0.00613    -0.01450     0.02664
  Local      22.09270    17.49722    26.71609     0.44058     0.28308     1.08137
  n-local   378.10492   378.10492   378.10492     0.00000     0.00000     0.00000
  augment    17.17732    17.17732    17.17732     0.00000     0.00000     0.00000
  Kinetic   621.57073   622.14072   621.40946     0.19709     0.59066    -0.37905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96985     8.24053    10.40006     1.11065     2.91237    -0.33332
  in kB       3.13053     2.58752     3.26561     0.34874     0.91448    -0.10466
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.64 kB
  total pressure  =      5.63 kB
  Total+kin.     5.598       5.424       5.881       0.280       0.824       0.125


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26248707 eV

  energy  without entropy=     -460.99298710  energy(sigma->0) =     -461.12773708
 
 d Force = 0.1248399E+00[ 0.982E-01, 0.151E+00]  d Energy = 0.1247800E+00 0.598E-04
 d Force = 0.2627424E+00[ 0.210E+00, 0.316E+00]  d Ewald  = 0.2627184E+00 0.240E-04


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


    POTLOK:  cpu time    0.1430: real time    0.2062


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.262487  see above
  kinetic energy EKIN   =        13.020417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.54 K)
  nose potential ES     =       -13.714752
  nose kinetic   EPS    =         0.600049
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356773 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3781: real time    0.5693
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6395.23 KBytes
  max/ min on nodes  :        802.07        796.13

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.018
     LOOP+:  cpu time    6.1463: real time    6.5174


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5917: real time    1.5920
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7670: real time    1.8065

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1059715E+00  (-0.1389696E-03)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0641588 magnetization 

  free energy =  -0.461368458399E+03  energy without entropy=  -0.461097456197E+03


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1152
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0702: real time    1.0704
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1614689E-04  (-0.1604184E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0640280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  0.6844

  free energy =  -0.461368474546E+03  energy without entropy=  -0.461097467571E+03


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0937: real time    1.0939
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2189: real time    1.2338

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2235329E-06  (-0.2827300E-06)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0640280 magnetization 

  free energy =  -0.461368474770E+03  energy without entropy=  -0.461097473835E+03


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




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


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2145: real time    0.2145
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1231: real time    0.1231
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2253: real time    0.2256
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.94413  -626.21317  -628.78586     0.68772     2.12366    -0.87462
  Hartree     4.40744     6.94734     3.23276    -0.24440    -0.17978    -0.16913
  E(xc)    -439.62874  -439.61902  -439.57658    -0.00636    -0.01233     0.02561
  Local      22.24344    17.55286    26.96384     0.51581     0.45488     0.99166
  n-local   377.94421   377.94421   377.94421     0.00000     0.00000     0.00000
  augment    17.17151    17.17151    17.17151     0.00000     0.00000     0.00000
  Kinetic   621.49250   622.10599   621.21759     0.21130     0.53210    -0.34776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77474     7.97825    10.25599     1.16407     2.91854    -0.37423
  in kB       3.06926     2.50517     3.22038     0.36552     0.91642    -0.11751
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.81 kB
  total pressure  =      5.75 kB
  Total+kin.     5.686       5.533       6.020       0.279       0.823       0.131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36847477 eV

  energy  without entropy=     -461.09747383  energy(sigma->0) =     -461.23297430
 
 d Force = 0.1060116E+00[ 0.775E-01, 0.135E+00]  d Energy = 0.1059877E+00 0.239E-04
 d Force = 0.2309232E+00[ 0.174E+00, 0.288E+00]  d Ewald  = 0.2308974E+00 0.258E-04


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


    POTLOK:  cpu time    0.1425: real time    0.2003


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.368475  see above
  kinetic energy EKIN   =        13.803508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.87 K)
  nose potential ES     =       -14.206769
  nose kinetic   EPS    =         0.410202
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361533 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3775: real time    0.5602
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        802.42        796.02

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.014
     LOOP+:  cpu time    6.2305: real time    6.5834


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5813: real time    1.5816
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7564: real time    1.7946

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.8138977E-01  (-0.1479478E-03)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0635263 magnetization 

  free energy =  -0.461449864313E+03  energy without entropy=  -0.461177467115E+03


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0684: real time    1.0686
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2777

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1884264E-04  (-0.1873330E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0634147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.6274

  free energy =  -0.461449883155E+03  energy without entropy=  -0.461177495406E+03


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1165
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0930: real time    1.0931
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2188: real time    1.2385

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2507263E-06  (-0.3274605E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0634147 magnetization 

  free energy =  -0.461449883406E+03  energy without entropy=  -0.461177489470E+03


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




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


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2930: real time    0.2931
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.03265  -626.37000  -628.72776     0.67997     2.07686    -0.88206
  Hartree     4.38817     6.95318     3.14518    -0.27333    -0.24550    -0.13922
  E(xc)    -439.60007  -439.59210  -439.54662    -0.00650    -0.01022     0.02476
  Local      22.37549    17.60109    27.17274     0.58840     0.63244     0.90719
  n-local   377.80608   377.80608   377.80608     0.00000     0.00000     0.00000
  augment    17.16658    17.16658    17.16658     0.00000     0.00000     0.00000
  Kinetic   621.41831   622.09000   621.05048     0.22150     0.47536    -0.32291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61042     7.74334    10.15519     1.21005     2.92893    -0.41224
  in kB       3.01767     2.43140     3.18872     0.37995     0.91968    -0.12944
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.97 kB
  total pressure  =      5.85 kB
  Total+kin.     5.762       5.626       6.151       0.275       0.823       0.137


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44988341 eV

  energy  without entropy=     -461.17748947  energy(sigma->0) =     -461.31368644
 
 d Force = 0.8143067E-01[ 0.512E-01, 0.112E+00]  d Energy = 0.8140864E-01 0.220E-04
 d Force = 0.1872770E+00[ 0.126E+00, 0.248E+00]  d Ewald  = 0.1872510E+00 0.260E-04


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


    POTLOK:  cpu time    0.1425: real time    0.2041


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.449883  see above
  kinetic energy EKIN   =        14.449811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  448.95 K)
  nose potential ES     =       -14.596552
  nose kinetic   EPS    =         0.230975
  ---------------------------------------------------
  total energy   ETOTAL =      -461.365649 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3772: real time    0.5693
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        802.15        796.13

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
     LOOP+:  cpu time    6.2175: real time    6.5946


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5924: real time    1.5927
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7685: real time    1.8091

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.5203965E-01  (-0.1746149E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630347 magnetization 

  free energy =  -0.461501922804E+03  energy without entropy=  -0.461228322222E+03


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1208
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0795: real time    1.0797
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2633: real time    1.2909

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1802385E-04  (-0.1790306E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0629389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.461501940828E+03  energy without entropy=  -0.461228332391E+03


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1094: real time    1.1098
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2370: real time    1.2515

 eigenvalue-minimisations  :   580
 total energy-change (2. order) :-0.2186098E-06  (-0.3361979E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0629389 magnetization 

  free energy =  -0.461501941046E+03  energy without entropy=  -0.461228339817E+03


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




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


    CHARGE:  cpu time    0.0627: real time    0.0628
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3334: real time    0.3335
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2933: real time    0.2937
    FORHAR:  cpu time    0.2259: real time    0.2262
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.09693  -626.52867  -628.63828     0.67015     2.02901    -0.88409
  Hartree     4.37554     6.96066     3.07246    -0.30017    -0.31188    -0.11172
  E(xc)    -439.57585  -439.57014  -439.52457    -0.00661    -0.00824     0.02405
  Local      22.48392    17.63737    27.33352     0.65705     0.81356     0.82982
  n-local   377.67548   377.67548   377.67548     0.00000     0.00000     0.00000
  augment    17.16277    17.16277    17.16277     0.00000     0.00000     0.00000
  Kinetic   621.35076   622.09675   620.91328     0.22770     0.42261    -0.30521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.46420     7.52273    10.08317     1.24812     2.94506    -0.44714
  in kB       2.97175     2.36213     3.16611     0.39191     0.92475    -0.14040
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.08 kB
  total pressure  =      5.92 kB
  Total+kin.     5.811       5.686       6.257       0.270       0.824       0.141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50194105 eV

  energy  without entropy=     -461.22833982  energy(sigma->0) =     -461.36514043
 
 d Force = 0.5212892E-01[ 0.208E-01, 0.835E-01]  d Energy = 0.5205764E-01 0.713E-04
 d Force = 0.1334885E+00[ 0.699E-01, 0.197E+00]  d Ewald  = 0.1334630E+00 0.255E-04


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


    POTLOK:  cpu time    0.1425: real time    0.2059


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.501941  see above
  kinetic energy EKIN   =        14.911040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  463.28 K)
  nose potential ES     =       -14.868211
  nose kinetic   EPS    =         0.090472
  ---------------------------------------------------
  total energy   ETOTAL =      -461.368640 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3778: real time    0.5667
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6394.30 KBytes
  max/ min on nodes  :        802.58        795.70

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
     LOOP+:  cpu time    6.2403: real time    6.6331


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6047: real time    1.6049
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7802: real time    1.8177

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1948180E-01  (-0.2076368E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0626819 magnetization 

  free energy =  -0.461521422628E+03  energy without entropy=  -0.461246857287E+03


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0464: real time    1.0466
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2224509E-04  (-0.2221676E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0626027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7253
  0.7253

  free energy =  -0.461521444873E+03  energy without entropy=  -0.461246886531E+03


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.1263: real time    1.1265
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2676

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2792608E-06  (-0.3841461E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0626027 magnetization 

  free energy =  -0.461521445152E+03  energy without entropy=  -0.461246881571E+03


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




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


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2927: real time    0.2929
    FORHAR:  cpu time    0.2252: real time    0.2254
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.13244  -626.68668  -628.51683     0.65880     1.98102    -0.88113
  Hartree     4.37273     6.96963     3.01470    -0.32442    -0.37813    -0.08728
  E(xc)    -439.55724  -439.55526  -439.51150    -0.00666    -0.00642     0.02346
  Local      22.56108    17.65994    27.44267     0.72037     0.99564     0.76111
  n-local   377.57847   377.57847   377.57847     0.00000     0.00000     0.00000
  augment    17.16006    17.16006    17.16006     0.00000     0.00000     0.00000
  Kinetic   621.29198   622.12727   620.81024     0.22987     0.37667    -0.29459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36314     7.34195    10.06631     1.27797     2.96878    -0.47843
  in kB       2.94002     2.30537     3.16082     0.40128     0.93219    -0.15023
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.16 kB
  total pressure  =      5.96 kB
  Total+kin.     5.835       5.712       6.338       0.264       0.828       0.142


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52144515 eV

  energy  without entropy=     -461.24688157  energy(sigma->0) =     -461.38416336
 
 d Force = 0.1948110E-01[-0.127E-01, 0.516E-01]  d Energy = 0.1950411E-01-0.230E-04
 d Force = 0.7209355E-01[ 0.676E-02, 0.137E+00]  d Ewald  = 0.7206946E-01 0.241E-04


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


    POTLOK:  cpu time    0.1429: real time    0.2030


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.521445  see above
  kinetic energy EKIN   =        15.149842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  470.70 K)
  nose potential ES     =       -15.010410
  nose kinetic   EPS    =         0.011742
  ---------------------------------------------------
  total energy   ETOTAL =      -461.370272 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3727: real time    0.5745
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6395.78 KBytes
  max/ min on nodes  :        803.01        796.17

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
     LOOP+:  cpu time    6.2457: real time    6.6211


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5849: real time    1.5852
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7608: real time    1.8016

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1484640E-01  (-0.1952725E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0624642 magnetization 

  free energy =  -0.461506598477E+03  energy without entropy=  -0.461231374779E+03


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0430: real time    1.0435
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2346: real time    1.2521

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1519006E-04  (-0.1508345E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0624235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659

  free energy =  -0.461506613667E+03  energy without entropy=  -0.461231380955E+03


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1132
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.1585: real time    1.1589
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2825: real time    1.3001

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.1036851E-06  (-0.3138940E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0624235 magnetization 

  free energy =  -0.461506613771E+03  energy without entropy=  -0.461231389375E+03


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




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


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2925: real time    0.2927
    FORHAR:  cpu time    0.2251: real time    0.2257
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.13614  -626.84186  -628.36427     0.64658     1.93364    -0.87383
  Hartree     4.37844     6.98159     2.97517    -0.34571    -0.44356    -0.06640
  E(xc)    -439.54548  -439.54871  -439.50693    -0.00665    -0.00476     0.02307
  Local      22.60544    17.66577    27.49530     0.77693     1.17610     0.70219
  n-local   377.51610   377.51610   377.51610     0.00000     0.00000     0.00000
  augment    17.15866    17.15866    17.15866     0.00000     0.00000     0.00000
  Kinetic   621.24350   622.18394   620.74322     0.22850     0.33925    -0.29062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.30904     7.20400    10.10576     1.29965     3.00067    -0.50559
  in kB       2.92303     2.26205     3.17320     0.40809     0.94221    -0.15875
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.18 kB
  total pressure  =      5.97 kB
  Total+kin.     5.828       5.698       6.386       0.258       0.834       0.140


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50661377 eV

  energy  without entropy=     -461.23138937  energy(sigma->0) =     -461.36900157
 
 d Force =-0.1481201E-01[-0.471E-01, 0.174E-01]  d Energy =-0.1483138E-01 0.194E-04
 d Force = 0.6352618E-02[-0.597E-01, 0.724E-01]  d Ewald  = 0.6330615E-02 0.220E-04


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


    POTLOK:  cpu time    0.1416: real time    0.1977


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.506614  see above
  kinetic energy EKIN   =        15.145907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  470.58 K)
  nose potential ES     =       -15.017286
  nose kinetic   EPS    =         0.007797
  ---------------------------------------------------
  total energy   ETOTAL =      -461.370196 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3733: real time    0.5614
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        804.06        796.64

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
     LOOP+:  cpu time    6.2569: real time    6.6216


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1224
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5635: real time    1.5638
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7822

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4888627E-01  (-0.1859085E-03)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0624162 magnetization 

  free energy =  -0.461457727397E+03  energy without entropy=  -0.461182156970E+03


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1322
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0558: real time    1.0560
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2820

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1252152E-04  (-0.1253201E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0623959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9093
  0.9093

  free energy =  -0.461457739918E+03  energy without entropy=  -0.461182175570E+03


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1263
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0703: real time    1.0706
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1951: real time    1.2255

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1402818E-06  (-0.2364912E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0623959 magnetization 

  free energy =  -0.461457740058E+03  energy without entropy=  -0.461182171216E+03


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




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


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.10666  -626.99257  -628.18291     0.63413     1.88750    -0.86296
  Hartree     4.39548     6.99550     2.95228    -0.36361    -0.50739    -0.04940
  E(xc)    -439.54151  -439.55025  -439.50941    -0.00656    -0.00330     0.02286
  Local      22.61241    17.65569    27.49306     0.82538     1.35221     0.65355
  n-local   377.49494   377.49494   377.49494     0.00000     0.00000     0.00000
  augment    17.15849    17.15849    17.15849     0.00000     0.00000     0.00000
  Kinetic   621.20661   622.26553   620.71266     0.22396     0.31229    -0.29191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.30827     7.11584    10.20760     1.31331     3.04131    -0.52785
  in kB       2.92279     2.23437     3.20518     0.41238     0.95497    -0.16574
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.16 kB
  total pressure  =      5.95 kB
  Total+kin.     5.792       5.643       6.401       0.253       0.844       0.134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45774006 eV

  energy  without entropy=     -461.18217122  energy(sigma->0) =     -461.31995564
 
 d Force =-0.4886740E-01[-0.807E-01,-0.170E-01]  d Energy =-0.4887371E-01 0.631E-05
 d Force =-0.6009863E-01[-0.126E+00, 0.547E-02]  d Ewald  =-0.6011785E-01 0.192E-04


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


    POTLOK:  cpu time    0.1424: real time    0.1947


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.457740  see above
  kinetic energy EKIN   =        14.899554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  462.92 K)
  nose potential ES     =       -14.888934
  nose kinetic   EPS    =         0.078651
  ---------------------------------------------------
  total energy   ETOTAL =      -461.368469 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3770: real time    0.5570
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        803.24        797.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
     LOOP+:  cpu time    6.1490: real time    6.5519


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5262: real time    1.5264
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7015: real time    1.7390

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.8097347E-01  (-0.1861589E-03)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0624888 magnetization 

  free energy =  -0.461376766449E+03  energy without entropy=  -0.461101178990E+03


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0560: real time    1.0562
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2432: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9589111E-05  (-0.9493287E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0625092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825

  free energy =  -0.461376776038E+03  energy without entropy=  -0.461101181002E+03


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0756: real time    1.0760
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1994: real time    1.2167

 eigenvalue-minimisations  :   556
 total energy-change (2. order) : 0.1313765E-08  (-0.2463109E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0625092 magnetization 

  free energy =  -0.461376776037E+03  energy without entropy=  -0.461101187900E+03


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




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


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3324: real time    0.3334
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.04446  -627.13770  -627.97637     0.62211     1.84301    -0.84940
  Hartree     4.42088     7.01146     2.94801    -0.37794    -0.56879    -0.03663
  E(xc)    -439.54558  -439.55860  -439.51735    -0.00638    -0.00207     0.02279
  Local      22.58528    17.63016    27.43569     0.86473     1.52126     0.61565
  n-local   377.49478   377.49478   377.49478     0.00000     0.00000     0.00000
  augment    17.15950    17.15950    17.15950     0.00000     0.00000     0.00000
  Kinetic   621.18132   622.37154   620.71638     0.21708     0.29604    -0.29728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34023     7.05963    10.34915     1.31960     3.08945    -0.54487
  in kB       2.93283     2.21672     3.24963     0.41435     0.97008    -0.17109
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.08 kB
  total pressure  =      5.88 kB
  Total+kin.     5.722       5.545       6.378       0.248       0.856       0.126


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37677604 eV

  energy  without entropy=     -461.10118790  energy(sigma->0) =     -461.23898197
 
 d Force =-0.8096211E-01[-0.112E+00,-0.500E-01]  d Energy =-0.8096402E-01 0.191E-05
 d Force =-0.1235964E+00[-0.188E+00,-0.596E-01]  d Ewald  =-0.1236124E+00 0.159E-04


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


    POTLOK:  cpu time    0.1428: real time    0.1974


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.376776  see above
  kinetic energy EKIN   =        14.431526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  448.38 K)
  nose potential ES     =       -14.631408
  nose kinetic   EPS    =         0.211349
  ---------------------------------------------------
  total energy   ETOTAL =      -461.365309 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3771: real time    0.5523
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.32        796.76

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
     LOOP+:  cpu time    6.1279: real time    6.4771


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6228: real time    1.6230
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7985: real time    1.8399

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1095611E+00  (-0.1603982E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0627086 magnetization 

  free energy =  -0.461267214896E+03  energy without entropy=  -0.460991899992E+03


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0474: real time    1.0481
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2553

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1607826E-04  (-0.1609083E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0627585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  0.7642

  free energy =  -0.461267230974E+03  energy without entropy=  -0.460991920370E+03


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1149
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.1171: real time    1.1173
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2442: real time    1.2606

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1306867E-06  (-0.2692965E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0627585 magnetization 

  free energy =  -0.461267231105E+03  energy without entropy=  -0.460991917129E+03


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




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


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2932: real time    0.2936
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.95160  -627.27676  -627.74929     0.61108     1.80035    -0.83407
  Hartree     4.45613     7.02832     2.95921    -0.38865    -0.62721    -0.02809
  E(xc)    -439.55716  -439.57233  -439.52977    -0.00613    -0.00115     0.02271
  Local      22.52399    17.59188    27.32999     0.89438     1.68104     0.58826
  n-local   377.51149   377.51149   377.51149     0.00000     0.00000     0.00000
  augment    17.16158    17.16158    17.16158     0.00000     0.00000     0.00000
  Kinetic   621.16729   622.49912   620.75116     0.20851     0.29114    -0.30498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40023     7.03182    10.52287     1.31919     3.14417    -0.55616
  in kB       2.95167     2.20799     3.30418     0.41423     0.98727    -0.17463
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.96 kB
  total pressure  =      5.78 kB
  Total+kin.     5.624       5.408       6.319       0.246       0.871       0.114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26723111 eV

  energy  without entropy=     -460.99191713  energy(sigma->0) =     -461.12957412
 
 d Force =-0.1095633E+00[-0.139E+00,-0.799E-01]  d Energy =-0.1095449E+00-0.184E-04
 d Force =-0.1808717E+00[-0.242E+00,-0.119E+00]  d Ewald  =-0.1808844E+00 0.126E-04


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


    POTLOK:  cpu time    0.1424: real time    0.1974


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.267231  see above
  kinetic energy EKIN   =        13.779368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.12 K)
  nose potential ES     =       -14.256207
  nose kinetic   EPS    =         0.382963
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361107 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3776: real time    0.5674
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        802.89        796.21

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
     LOOP+:  cpu time    6.2607: real time    6.6306


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5388: real time    1.5389
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7143: real time    1.7569

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1334818E+00  (-0.1386681E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0630575 magnetization 

  free energy =  -0.461133749217E+03  energy without entropy=  -0.460858969448E+03


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0588: real time    1.0591
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8835660E-05  (-0.8819950E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0631306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  0.7226

  free energy =  -0.461133758053E+03  energy without entropy=  -0.460858971194E+03


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1101
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0402: real time    1.0404
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1651: real time    1.1779

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.1382568E-07  (-0.2090345E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0631306 magnetization 

  free energy =  -0.461133758039E+03  energy without entropy=  -0.460858976641E+03


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




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


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2933: real time    0.2934
    FORHAR:  cpu time    0.2258: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83156  -627.40977  -627.50699     0.60152     1.75953    -0.81785
  Hartree     4.49764     7.04569     2.98625    -0.39568    -0.68197    -0.02379
  E(xc)    -439.57495  -439.59039  -439.54642    -0.00582    -0.00059     0.02257
  Local      22.43483    17.54354    27.18031     0.91375     1.82947     0.57111
  n-local   377.55098   377.55098   377.55098     0.00000     0.00000     0.00000
  augment    17.16462    17.16462    17.16462     0.00000     0.00000     0.00000
  Kinetic   621.16354   622.64550   620.81189     0.19908     0.29662    -0.31370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.49360     7.03868    10.72914     1.31285     3.20305    -0.56166
  in kB       2.98099     2.21014     3.36895     0.41223     1.00576    -0.17636
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.81 kB
  total pressure  =      5.66 kB
  Total+kin.     5.507       5.245       6.235       0.245       0.889       0.101


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13375804 eV

  energy  without entropy=     -460.85897664  energy(sigma->0) =     -460.99636734
 
 d Force =-0.1335024E+00[-0.161E+00,-0.106E+00]  d Energy =-0.1334731E+00-0.293E-04
 d Force =-0.2293381E+00[-0.288E+00,-0.171E+00]  d Ewald  =-0.2293476E+00 0.953E-05


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


    POTLOK:  cpu time    0.1426: real time    0.1970


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.133758  see above
  kinetic energy EKIN   =        12.991267
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.63 K)
  nose potential ES     =       -13.779369
  nose kinetic   EPS    =         0.565574
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356286 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3779: real time    0.5490
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        802.11        797.15

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.978
     LOOP+:  cpu time    6.1056: real time    6.4583


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5434: real time    1.5437
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7194: real time    1.7577

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1520004E+00  (-0.1369703E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635150 magnetization 

  free energy =  -0.460981757689E+03  energy without entropy=  -0.460707706185E+03


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1514: real time    1.1515
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3322: real time    1.3583

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.1048167E-04  (-0.1051344E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0636105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  0.7793

  free energy =  -0.460981768170E+03  energy without entropy=  -0.460707718079E+03


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1127
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1858: real time    1.2020

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8717734E-07  (-0.2012421E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0636105 magnetization 

  free energy =  -0.460981768257E+03  energy without entropy=  -0.460707716795E+03


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




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


    CHARGE:  cpu time    0.0701: real time    0.0702
    FORLOC:  cpu time    0.2152: real time    0.2153
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.68881  -627.53719  -627.25507     0.59376     1.72035    -0.80155
  Hartree     4.54638     7.06222     3.02478    -0.39920    -0.73260    -0.02347
  E(xc)    -439.59729  -439.61216  -439.56736    -0.00551    -0.00041     0.02235
  Local      22.32014    17.48939    26.99668     0.92289     1.96502     0.56342
  n-local   377.61634   377.61634   377.61634     0.00000     0.00000     0.00000
  augment    17.16849    17.16849    17.16849     0.00000     0.00000     0.00000
  Kinetic   621.16899   622.80630   620.89328     0.18933     0.31179    -0.32212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62276     7.08190    10.96566     1.30128     3.26416    -0.56136
  in kB       3.02154     2.22371     3.44321     0.40860     1.02494    -0.17627
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.63 kB
  total pressure  =      5.53 kB
  Total+kin.     5.382       5.069       6.136       0.245       0.908       0.087


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98176826 eV

  energy  without entropy=     -460.70771680  energy(sigma->0) =     -460.84474253
 
 d Force =-0.1519790E+00[-0.178E+00,-0.126E+00]  d Energy =-0.1519898E+00 0.108E-04
 d Force =-0.2672441E+00[-0.322E+00,-0.213E+00]  d Ewald  =-0.2672518E+00 0.770E-05


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


    POTLOK:  cpu time    0.1426: real time    0.1947


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.981768  see above
  kinetic energy EKIN   =        12.119122
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.53 K)
  nose potential ES     =       -13.220287
  nose kinetic   EPS    =         0.731746
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351187 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3778: real time    0.5570
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        803.12        796.52

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.975
     LOOP+:  cpu time    6.2274: real time    6.5811


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5915: real time    1.5922
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7665: real time    1.8066

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1646884E+00  (-0.1316974E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0640609 magnetization 

  free energy =  -0.460817079729E+03  energy without entropy=  -0.460543901062E+03


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1244
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2895

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1311184E-04  (-0.1307783E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0641664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.460817092841E+03  energy without entropy=  -0.460543910368E+03


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1176
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.1076: real time    1.1078
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2361: real time    1.2539

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1474336E-07  (-0.2744029E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0641664 magnetization 

  free energy =  -0.460817092856E+03  energy without entropy=  -0.460543913609E+03


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




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


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.52838  -627.65989  -626.99905     0.58804     1.68253    -0.78589
  Hartree     4.59734     7.07671     3.07545    -0.39923    -0.77877    -0.02698
  E(xc)    -439.62251  -439.63710  -439.59237    -0.00528    -0.00057     0.02212
  Local      22.18915    17.43383    26.78412     0.92181     2.08658     0.56471
  n-local   377.70230   377.70230   377.70230     0.00000     0.00000     0.00000
  augment    17.17299    17.17299    17.17299     0.00000     0.00000     0.00000
  Kinetic   621.18125   622.97738   620.98980     0.17986     0.33479    -0.32940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78064     7.15473    11.22175     1.28520     3.32457    -0.55544
  in kB       3.07112     2.24658     3.52363     0.40355     1.04391    -0.17441
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.44 kB
  total pressure  =      5.39 kB
  Total+kin.     5.257       4.889       6.029       0.246       0.928       0.072


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81709286 eV

  energy  without entropy=     -460.54391361  energy(sigma->0) =     -460.68050323
 
 d Force =-0.1646687E+00[-0.189E+00,-0.141E+00]  d Energy =-0.1646754E+00 0.672E-05
 d Force =-0.2937408E+00[-0.344E+00,-0.243E+00]  d Ewald  =-0.2937463E+00 0.556E-05


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


    POTLOK:  cpu time    0.1423: real time    0.1993


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.817093  see above
  kinetic energy EKIN   =        11.212298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.36 K)
  nose potential ES     =       -12.600440
  nose kinetic   EPS    =         0.859094
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346141 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3771: real time    0.5731
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        803.28        796.99

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.973
     LOOP+:  cpu time    6.2522: real time    6.6310


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5380: real time    1.5383
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7133: real time    1.7546

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1715309E+00  (-0.1155864E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646636 magnetization 

  free energy =  -0.460645561891E+03  energy without entropy=  -0.460373334403E+03


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1165
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9562511E-05  (-0.9595940E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0647700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  0.7577

  free energy =  -0.460645571453E+03  energy without entropy=  -0.460373342244E+03


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0089: real time    1.0092
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1341: real time    1.1513

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.4363073E-07  (-0.1838293E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0647700 magnetization 

  free energy =  -0.460645571497E+03  energy without entropy=  -0.460373342521E+03


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




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


    CHARGE:  cpu time    0.0654: real time    0.0655
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2260: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.35553  -627.77891  -626.74410     0.58444     1.64567    -0.77146
  Hartree     4.65193     7.08832     3.13293    -0.39600    -0.82040    -0.03391
  E(xc)    -439.64928  -439.66456  -439.62075    -0.00514    -0.00102     0.02190
  Local      22.04464    17.38088    26.55383     0.91097     2.19361     0.57394
  n-local   377.79882   377.79882   377.79882     0.00000     0.00000     0.00000
  augment    17.17782    17.17782    17.17782     0.00000     0.00000     0.00000
  Kinetic   621.19808   623.15395   621.09603     0.17090     0.36451    -0.33469
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95499     7.24484    11.48309     1.26516     3.38236    -0.54422
  in kB       3.12586     2.27487     3.60568     0.39726     1.06206    -0.17089
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.26 kB
  Total+kin.     5.137       4.711       5.919       0.248       0.947       0.059


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64557150 eV

  energy  without entropy=     -460.37334252  energy(sigma->0) =     -460.50945701
 
 d Force =-0.1715216E+00[-0.193E+00,-0.150E+00]  d Energy =-0.1715214E+00-0.231E-06
 d Force =-0.3087709E+00[-0.355E+00,-0.263E+00]  d Ewald  =-0.3087751E+00 0.428E-05


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


    POTLOK:  cpu time    0.1426: real time    0.1972


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.645571  see above
  kinetic energy EKIN   =        10.313336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.43 K)
  nose potential ES     =       -11.942179
  nose kinetic   EPS    =         0.933091
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341323 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3767: real time    0.5588
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        803.75        797.15

    ORTHCH:  cpu time    0.1010: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.971
     LOOP+:  cpu time    6.0910: real time    6.4478


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1221
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5350: real time    1.5352
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7109: real time    1.7535

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1729940E+00  (-0.9747424E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652789 magnetization 

  free energy =  -0.460472577407E+03  energy without entropy=  -0.460201331737E+03


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0672: real time    1.0675
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2573: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8399491E-05  (-0.8382014E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0653956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.460472585807E+03  energy without entropy=  -0.460201335637E+03


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1205: real time    0.1377
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9321: real time    0.9323
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0811: real time    1.0983

 eigenvalue-minimisations  :   452
 total energy-change (2. order) : 0.1096851E-07  (-0.1695681E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0653956 magnetization 

  free energy =  -0.460472585796E+03  energy without entropy=  -0.460201337429E+03


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




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


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2928: real time    0.2930
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.17536  -627.89542  -626.49482     0.58298     1.60932    -0.75873
  Hartree     4.70546     7.09557     3.19737    -0.38975    -0.85731    -0.04394
  E(xc)    -439.67652  -439.69366  -439.65120    -0.00510    -0.00171     0.02170
  Local      21.89581    17.33504    26.31074     0.89091     2.28563     0.59041
  n-local   377.89204   377.89204   377.89204     0.00000     0.00000     0.00000
  augment    17.18285    17.18285    17.18285     0.00000     0.00000     0.00000
  Kinetic   621.21707   623.33205   621.20699     0.16267     0.39892    -0.33767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12986     7.33699    11.73248     1.24171     3.43485    -0.52822
  in kB       3.18077     2.30381     3.68399     0.38990     1.07854    -0.16586
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.12 kB
  Total+kin.     5.023       4.540       5.810       0.250       0.965       0.047


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47258580 eV

  energy  without entropy=     -460.20133743  energy(sigma->0) =     -460.33696161
 
 d Force =-0.1729663E+00[-0.193E+00,-0.153E+00]  d Energy =-0.1729857E+00 0.194E-04
 d Force =-0.3129239E+00[-0.355E+00,-0.271E+00]  d Ewald  =-0.3129269E+00 0.305E-05


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


    POTLOK:  cpu time    0.1430: real time    0.1971


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.472586  see above
  kinetic energy EKIN   =         9.455543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.78 K)
  nose potential ES     =       -11.267680
  nose kinetic   EPS    =         0.947948
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336775 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3777: real time    0.5533
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        804.57        796.60

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.971
     LOOP+:  cpu time    6.0379: real time    6.3930


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5225: real time    1.5227
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6981: real time    1.7407

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1695052E+00  (-0.8316199E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0659128 magnetization 

  free energy =  -0.460303080643E+03  energy without entropy=  -0.460032801563E+03


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2653

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8997030E-05  (-0.9043582E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0660246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  0.8044

  free energy =  -0.460303089640E+03  energy without entropy=  -0.460032805701E+03


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1148
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9213: real time    0.9214
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0514: real time    1.0648

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3031300E-07  (-0.1618769E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0660246 magnetization 

  free energy =  -0.460303089670E+03  energy without entropy=  -0.460032807283E+03


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




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


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2253: real time    0.2255
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.99263  -628.01063  -626.25517     0.58359     1.57301    -0.74804
  Hartree     4.75897     7.09822     3.26445    -0.38085    -0.88950    -0.05668
  E(xc)    -439.70337  -439.72340  -439.68225    -0.00513    -0.00261     0.02146
  Local      21.74561    17.29918    26.06398     0.86249     2.36255     0.61325
  n-local   377.98614   377.98614   377.98614     0.00000     0.00000     0.00000
  augment    17.18788    17.18788    17.18788     0.00000     0.00000     0.00000
  Kinetic   621.23568   623.50782   621.31863     0.15518     0.43689    -0.33791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30681     7.43373    11.97219     1.21529     3.48034    -0.50793
  in kB       3.23633     2.33419     3.75926     0.38160     1.09283    -0.15949
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      5.00 kB
  Total+kin.     4.922       4.382       5.708       0.252       0.982       0.038


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.30308967 eV

  energy  without entropy=     -460.03280728  energy(sigma->0) =     -460.16794848
 
 d Force =-0.1694872E+00[-0.188E+00,-0.151E+00]  d Energy =-0.1694961E+00 0.893E-05
 d Force =-0.3071827E+00[-0.346E+00,-0.269E+00]  d Ewald  =-0.3071847E+00 0.200E-05


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


    POTLOK:  cpu time    0.1426: real time    0.1937


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.303090  see above
  kinetic energy EKIN   =         8.662749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.15 K)
  nose potential ES     =       -10.598119
  nose kinetic   EPS    =         0.905921
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332539 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3781: real time    0.5766
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        804.49        796.56

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.971
     LOOP+:  cpu time    5.9654: real time    6.3501


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5511: real time    1.5514
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7264: real time    1.7656

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1616923E+00  (-0.7614828E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0665303 magnetization 

  free energy =  -0.460141397340E+03  energy without entropy=  -0.459872036059E+03


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0697: real time    1.0703
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7188279E-05  (-0.7183234E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0666271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.460141404528E+03  energy without entropy=  -0.459872040541E+03


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1111
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8829: real time    0.8832
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0087: real time    1.0237

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.3391051E-08  (-0.1337071E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0666271 magnetization 

  free energy =  -0.460141404525E+03  energy without entropy=  -0.459872041059E+03


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




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


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2929: real time    0.2931
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.81156  -628.12569  -626.02838     0.58616     1.53630    -0.73966
  Hartree     4.80876     7.09489     3.33412    -0.36948    -0.91692    -0.07185
  E(xc)    -439.72902  -439.75282  -439.71250    -0.00520    -0.00368     0.02114
  Local      21.60166    17.27702    25.81754     0.82631     2.42438     0.64181
  n-local   378.07661   378.07661   378.07661     0.00000     0.00000     0.00000
  augment    17.19270    17.19270    17.19270     0.00000     0.00000     0.00000
  Kinetic   621.25119   623.67805   621.42747     0.14846     0.47680    -0.33543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.47884     7.52926    12.19607     1.18624     3.51689    -0.48399
  in kB       3.29035     2.36418     3.82956     0.37248     1.10430    -0.15197
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.90 kB
  Total+kin.     4.835       4.242       5.616       0.254       0.996       0.030


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.14140453 eV

  energy  without entropy=     -459.87204106  energy(sigma->0) =     -460.00672279
 
 d Force =-0.1616763E+00[-0.178E+00,-0.145E+00]  d Energy =-0.1616851E+00 0.886E-05
 d Force =-0.2928011E+00[-0.328E+00,-0.258E+00]  d Ewald  =-0.2928024E+00 0.130E-05


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


    POTLOK:  cpu time    0.1428: real time    0.2014


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.141405  see above
  kinetic energy EKIN   =         7.950263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.01 K)
  nose potential ES     =        -9.953075
  nose kinetic   EPS    =         0.815629
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328587 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3778: real time    0.5961
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        803.91        796.72

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.972
     LOOP+:  cpu time    5.9752: real time    6.3807


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1226
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time    1.5020: real time    1.5022
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6778: real time    1.7208

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1503128E+00  (-0.7310376E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0670930 magnetization 

  free energy =  -0.459991091720E+03  energy without entropy=  -0.459722576646E+03


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0576: real time    1.0578
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2729

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5905658E-05  (-0.5926770E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0671860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134

  free energy =  -0.459991097626E+03  energy without entropy=  -0.459722579283E+03


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8419: real time    0.8421
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9597: real time    0.9858

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1511262E-07  (-0.1147921E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0671860 magnetization 

  free energy =  -0.459991097611E+03  energy without entropy=  -0.459722580891E+03


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




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


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2151: real time    0.2151
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2930: real time    0.2931
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.63582  -628.24170  -625.81702     0.59053     1.49878    -0.73374
  Hartree     4.85580     7.08543     3.40295    -0.35593    -0.93979    -0.08908
  E(xc)    -439.75268  -439.78096  -439.74075    -0.00532    -0.00489     0.02069
  Local      21.46597    17.27065    25.57838     0.78322     2.47150     0.67531
  n-local   378.16096   378.16096   378.16096     0.00000     0.00000     0.00000
  augment    17.19717    17.19717    17.19717     0.00000     0.00000     0.00000
  Kinetic   621.26140   623.83986   621.53066     0.14230     0.51788    -0.33006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.64131     7.61991    12.40085     1.15481     3.54348    -0.45689
  in kB       3.34136     2.39265     3.89386     0.36261     1.11265    -0.14346
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.81 kB
  Total+kin.     4.761       4.118       5.535       0.255       1.008       0.025


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.99109761 eV

  energy  without entropy=     -459.72258089  energy(sigma->0) =     -459.85683925
 
 d Force =-0.1503163E+00[-0.165E+00,-0.135E+00]  d Energy =-0.1503069E+00-0.941E-05
 d Force =-0.2710835E+00[-0.303E+00,-0.239E+00]  d Ewald  =-0.2710843E+00 0.755E-06


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


    POTLOK:  cpu time    0.1428: real time    0.1917


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.991098  see above
  kinetic energy EKIN   =         7.326343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.63 K)
  nose potential ES     =        -9.350152
  nose kinetic   EPS    =         0.689970
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324936 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3751: real time    0.5859
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        803.91        797.07

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.974
     LOOP+:  cpu time    5.8646: real time    6.2565


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5334: real time    1.5340
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7102: real time    1.7513

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1360950E+00  (-0.6696303E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0676089 magnetization 

  free energy =  -0.459855002651E+03  energy without entropy=  -0.459587243757E+03


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1120
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0565: real time    1.0567
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2616

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6471329E-05  (-0.6468504E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0676982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982

  free energy =  -0.459855009122E+03  energy without entropy=  -0.459587250962E+03


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8682: real time    0.8684
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9988: real time    1.0156

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.7011749E-08  (-0.1154547E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0676982 magnetization 

  free energy =  -0.459855009129E+03  energy without entropy=  -0.459587249898E+03


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




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


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2146: real time    0.2147
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2930: real time    0.2932
    FORHAR:  cpu time    0.2245: real time    0.2253
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.46852  -628.35963  -625.62308     0.59655     1.46005    -0.73042
  Hartree     4.89716     7.06873     3.47129    -0.34032    -0.95822    -0.10807
  E(xc)    -439.77368  -439.80698  -439.76618    -0.00546    -0.00620     0.02012
  Local      21.34437    17.28299    25.34868     0.73383     2.50419     0.71313
  n-local   378.23575   378.23575   378.23575     0.00000     0.00000     0.00000
  augment    17.20127    17.20127    17.20127     0.00000     0.00000     0.00000
  Kinetic   621.26421   623.99103   621.62651     0.13670     0.55908    -0.32199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.78907     7.70166    12.58274     1.12130     3.55890    -0.42723
  in kB       3.38776     2.41832     3.95098     0.35209     1.11749    -0.13415
  external pressure =        3.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.47 kB
  total pressure  =      4.73 kB
  Total+kin.     4.702       4.013       5.466       0.255       1.016       0.022


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.85500913 eV

  energy  without entropy=     -459.58724990  energy(sigma->0) =     -459.72112951
 
 d Force =-0.1360950E+00[-0.150E+00,-0.122E+00]  d Energy =-0.1360885E+00-0.654E-05
 d Force =-0.2433188E+00[-0.273E+00,-0.214E+00]  d Ewald  =-0.2433195E+00 0.681E-06


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


    POTLOK:  cpu time    0.1414: real time    0.1985


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.855009  see above
  kinetic energy EKIN   =         6.794129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  211.09 K)
  nose potential ES     =        -8.804771
  nose kinetic   EPS    =         0.544066
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321585 eV

  maximum distance moved by ions :      0.97E-03

    WAVPRE:  cpu time    0.3729: real time    0.5503
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        804.61        796.72

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.976
     LOOP+:  cpu time    5.9225: real time    6.3063


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5501: real time    1.5503
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7266: real time    1.7643

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1195727E+00  (-0.6294545E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0680833 magnetization 

  free energy =  -0.459735436456E+03  energy without entropy=  -0.459468339107E+03


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1238: real time    1.1241
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3048: real time    1.3372

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.5885025E-05  (-0.5880115E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0681553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6539
  0.6539

  free energy =  -0.459735442341E+03  energy without entropy=  -0.459468339890E+03


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9039: real time    0.9041
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0303: real time    1.0454

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1556828E-07  (-0.1103066E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0681553 magnetization 

  free energy =  -0.459735442325E+03  energy without entropy=  -0.459468342149E+03


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




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


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3325: real time    0.3336
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2923: real time    0.2927
    FORHAR:  cpu time    0.2248: real time    0.2250
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.31219  -628.48034  -625.44801     0.60405     1.41977    -0.72974
  Hartree     4.93369     7.04485     3.53656    -0.32292    -0.97232    -0.12854
  E(xc)    -439.79149  -439.83026  -439.78817    -0.00564    -0.00760     0.01943
  Local      21.23814    17.31526    25.13338     0.67894     2.52271     0.75466
  n-local   378.30032   378.30032   378.30032     0.00000     0.00000     0.00000
  augment    17.20491    17.20491    17.20491     0.00000     0.00000     0.00000
  Kinetic   621.25785   624.12973   621.71336     0.13145     0.60005    -0.31124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.91972     7.77298    12.74086     1.08589     3.56261    -0.39542
  in kB       3.42879     2.44071     4.00062     0.34097     1.11866    -0.12416
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.37 kB
  total pressure  =      4.66 kB
  Total+kin.     4.655       3.926       5.408       0.255       1.021       0.021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.73544233 eV

  energy  without entropy=     -459.46834215  energy(sigma->0) =     -459.60189224
 
 d Force =-0.1195543E+00[-0.132E+00,-0.107E+00]  d Energy =-0.1195668E+00 0.125E-04
 d Force =-0.2106949E+00[-0.238E+00,-0.184E+00]  d Ewald  =-0.2106954E+00 0.513E-06


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


    POTLOK:  cpu time    0.1414: real time    0.1910


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.735442  see above
  kinetic energy EKIN   =         6.353456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  197.40 K)
  nose potential ES     =        -8.330085
  nose kinetic   EPS    =         0.393501
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318570 eV

  maximum distance moved by ions :      0.95E-03

    WAVPRE:  cpu time    0.3727: real time    0.5580
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        804.69        796.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.979
     LOOP+:  cpu time    6.0462: real time    6.4146


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5651: real time    1.5653
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7405: real time    1.7776

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1011716E+00  (-0.6060178E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0684821 magnetization 

  free energy =  -0.459634270728E+03  energy without entropy=  -0.459367727472E+03


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2362: real time    1.2678

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5526153E-05  (-0.5548813E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0685372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

  free energy =  -0.459634276254E+03  energy without entropy=  -0.459367734215E+03


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8820: real time    0.8822
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0086: real time    1.0260

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4934009E-08  (-0.9607378E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0685372 magnetization 

  free energy =  -0.459634276259E+03  energy without entropy=  -0.459367732312E+03


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




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


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2257: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.16888  -628.60455  -625.29284     0.61286     1.37763    -0.73175
  Hartree     4.96326     7.01294     3.59906    -0.30394    -0.98214    -0.15035
  E(xc)    -439.80576  -439.85028  -439.80635    -0.00586    -0.00906     0.01864
  Local      21.15116    17.36951    24.93375     0.61926     2.52728     0.79950
  n-local   378.35236   378.35236   378.35236     0.00000     0.00000     0.00000
  augment    17.20797    17.20797    17.20797     0.00000     0.00000     0.00000
  Kinetic   621.24084   624.25435   621.79008     0.12648     0.64006    -0.29798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.02946     7.83081    12.87255     1.04880     3.55376    -0.36194
  in kB       3.46325     2.45887     4.04197     0.32932     1.11588    -0.11365
  external pressure =        3.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.29 kB
  total pressure  =      4.61 kB
  Total+kin.     4.619       3.854       5.360       0.254       1.022       0.023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.63427626 eV

  energy  without entropy=     -459.36773231  energy(sigma->0) =     -459.50100429
 
 d Force =-0.1011752E+00[-0.113E+00,-0.894E-01]  d Energy =-0.1011661E+00-0.911E-05
 d Force =-0.1742712E+00[-0.199E+00,-0.149E+00]  d Ewald  =-0.1742715E+00 0.253E-06


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


    POTLOK:  cpu time    0.1425: real time    0.1952


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.634276  see above
  kinetic energy EKIN   =         6.002302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  186.49 K)
  nose potential ES     =        -7.936986
  nose kinetic   EPS    =         0.252950
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316010 eV

  maximum distance moved by ions :      0.93E-03

    WAVPRE:  cpu time    0.3746: real time    0.5529
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        804.80        796.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.982
     LOOP+:  cpu time    5.9649: real time    6.3313


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1208
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5228: real time    1.5231
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6973: real time    1.7389

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.8150778E-01  (-0.5691005E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0687920 magnetization 

  free energy =  -0.459552768476E+03  energy without entropy=  -0.459286680187E+03


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0658: real time    1.0660
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2700

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5200730E-05  (-0.5189111E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0688378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623

  free energy =  -0.459552773677E+03  energy without entropy=  -0.459286681554E+03


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8299: real time    0.8301
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9563: real time    0.9728

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.6076334E-08  (-0.9037906E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0688378 magnetization 

  free energy =  -0.459552773683E+03  energy without entropy=  -0.459286683778E+03


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




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


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2149: real time    0.2150
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2244: real time    0.2247
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.04019  -628.73284  -625.15827     0.62284     1.33335    -0.73647
  Hartree     4.98706     6.97341     3.65675    -0.28356    -0.98786    -0.17325
  E(xc)    -439.81622  -439.86671  -439.82040    -0.00609    -0.01057     0.01780
  Local      21.08347    17.44611    24.75324     0.55538     2.51818     0.84712
  n-local   378.38943   378.38943   378.38943     0.00000     0.00000     0.00000
  augment    17.21038    17.21038    17.21038     0.00000     0.00000     0.00000
  Kinetic   621.21208   624.36364   621.85589     0.12150     0.67903    -0.28232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.11452     7.87193    12.97554     1.01007     3.53213    -0.32711
  in kB       3.48995     2.47178     4.07431     0.31716     1.10909    -0.10271
  external pressure =        3.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.23 kB
  total pressure  =      4.57 kB
  Total+kin.     4.593       3.798       5.321       0.252       1.019       0.026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.55277368 eV

  energy  without entropy=     -459.28668378  energy(sigma->0) =     -459.41972873
 
 d Force =-0.8149859E-01[-0.926E-01,-0.704E-01]  d Energy =-0.8150258E-01 0.399E-05
 d Force =-0.1349615E+00[-0.159E+00,-0.111E+00]  d Ewald  =-0.1349617E+00 0.286E-06


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


    POTLOK:  cpu time    0.1414: real time    0.1990


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.552774  see above
  kinetic energy EKIN   =         5.737783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  178.27 K)
  nose potential ES     =        -7.634152
  nose kinetic   EPS    =         0.135187
  ---------------------------------------------------
  total energy   ETOTAL =      -461.313955 eV

  maximum distance moved by ions :      0.92E-03

    WAVPRE:  cpu time    0.3729: real time    0.5674
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        805.04        796.45

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.986
     LOOP+:  cpu time    5.8754: real time    6.2377


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5783: real time    1.5785
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7530: real time    1.7888

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6097477E-01  (-0.5792630E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0690152 magnetization 

  free energy =  -0.459491798903E+03  energy without entropy=  -0.459226061351E+03


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0437: real time    1.0439
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2319: real time    1.2496

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7208254E-05  (-0.7217288E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0690563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7272
  0.7272

  free energy =  -0.459491806112E+03  energy without entropy=  -0.459226071954E+03


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8764: real time    0.8765
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0024: real time    1.0195

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.5834863E-07  (-0.1154912E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0690563 magnetization 

  free energy =  -0.459491806170E+03  energy without entropy=  -0.459226069004E+03


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




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


    CHARGE:  cpu time    0.0625: real time    0.0626
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.92737  -628.86567  -625.04470     0.63383     1.28669    -0.74393
  Hartree     5.00332     6.92526     3.71028    -0.26182    -0.98950    -0.19696
  E(xc)    -439.82272  -439.87930  -439.83013    -0.00632    -0.01212     0.01695
  Local      21.03786    17.54696    24.59200     0.48775     2.49561     0.89701
  n-local   378.41043   378.41043   378.41043     0.00000     0.00000     0.00000
  augment    17.21215    17.21215    17.21215     0.00000     0.00000     0.00000
  Kinetic   621.17082   624.45643   621.91074     0.11647     0.71653    -0.26456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.17300     7.89477    13.04928     0.96991     3.49721    -0.29149
  in kB       3.50831     2.47895     4.09747     0.30455     1.09812    -0.09153
  external pressure =        3.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.18 kB
  total pressure  =      4.54 kB
  Total+kin.     4.576       3.755       5.291       0.249       1.013       0.030


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.49180617 eV

  energy  without entropy=     -459.22606900  energy(sigma->0) =     -459.35893759
 
 d Force =-0.6096708E-01[-0.716E-01,-0.503E-01]  d Energy =-0.6096751E-01 0.434E-06
 d Force =-0.9355484E-01[-0.116E+00,-0.708E-01]  d Ewald  =-0.9355540E-01 0.560E-06


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


    POTLOK:  cpu time    0.1428: real time    0.1998


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.491806  see above
  kinetic energy EKIN   =         5.557006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  172.65 K)
  nose potential ES     =        -7.428121
  nose kinetic   EPS    =         0.050415
  ---------------------------------------------------
  total energy   ETOTAL =      -461.312506 eV

  maximum distance moved by ions :      0.91E-03

    WAVPRE:  cpu time    0.3777: real time    0.5463
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        805.08        796.64

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.990
     LOOP+:  cpu time    5.9701: real time    6.3126


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5883: real time    1.5885
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7628: real time    1.8002

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3983451E-01  (-0.5402421E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0691615 magnetization 

  free energy =  -0.459451971601E+03  energy without entropy=  -0.459186493050E+03


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0682: real time    1.0684
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2738

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4963603E-05  (-0.4969034E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0691855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7425
  0.7425

  free energy =  -0.459451976565E+03  energy without entropy=  -0.459186494781E+03


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8491: real time    0.8493
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9772: real time    0.9946

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1265289E-07  (-0.8134112E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0691855 magnetization 

  free energy =  -0.459451976578E+03  energy without entropy=  -0.459186496911E+03


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




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


    CHARGE:  cpu time    0.0586: real time    0.0587
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.83135  -629.00334  -624.95234     0.64570     1.23744    -0.75414
  Hartree     5.01317     6.86902     3.75817    -0.23901    -0.98717    -0.22143
  E(xc)    -439.82523  -439.88797  -439.83542    -0.00655    -0.01372     0.01610
  Local      21.01380    17.67192    24.45223     0.41711     2.45975     0.94892
  n-local   378.41814   378.41814   378.41814     0.00000     0.00000     0.00000
  augment    17.21318    17.21318    17.21318     0.00000     0.00000     0.00000
  Kinetic   621.11590   624.53214   621.95448     0.11111     0.75249    -0.24472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.20613     7.90160    13.09695     0.92836     3.44879    -0.25527
  in kB       3.51872     2.48110     4.11244     0.29150     1.08292    -0.08016
  external pressure =        3.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.15 kB
  total pressure  =      4.52 kB
  Total+kin.     4.567       3.726       5.269       0.246       1.002       0.037


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.45197658 eV

  energy  without entropy=     -459.18649691  energy(sigma->0) =     -459.31923674
 
 d Force =-0.3984480E-01[-0.501E-01,-0.296E-01]  d Energy =-0.3982959E-01-0.152E-04
 d Force =-0.5072140E-01[-0.728E-01,-0.287E-01]  d Ewald  =-0.5072143E-01 0.245E-07


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


    POTLOK:  cpu time    0.1427: real time    0.2107


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.451977  see above
  kinetic energy EKIN   =         5.457752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  169.57 K)
  nose potential ES     =        -7.323358
  nose kinetic   EPS    =         0.005842
  ---------------------------------------------------
  total energy   ETOTAL =      -461.311741 eV

  maximum distance moved by ions :      0.93E-03

    WAVPRE:  cpu time    0.3765: real time    0.5540
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        805.55        796.52

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.995
     LOOP+:  cpu time    5.9650: real time    6.3250


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1285
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5357: real time    1.5360
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7102: real time    1.7581

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1844362E-01  (-0.5109318E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0692031 magnetization 

  free energy =  -0.459433532946E+03  energy without entropy=  -0.459168218215E+03


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0578: real time    1.0580
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2635

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4433463E-05  (-0.4419494E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0692176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  0.7507

  free energy =  -0.459433537380E+03  energy without entropy=  -0.459168225928E+03


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8034: real time    0.8036
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9309: real time    0.9478

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1447370E-07  (-0.6997995E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0692176 magnetization 

  free energy =  -0.459433537394E+03  energy without entropy=  -0.459168222910E+03


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




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


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2253: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.75278  -629.14600  -624.88119     0.65829     1.18541    -0.76714
  Hartree     5.01509     6.80367     3.80117    -0.21518    -0.98091    -0.24649
  E(xc)    -439.82383  -439.89270  -439.83626    -0.00676    -0.01535     0.01528
  Local      21.01328    17.82249    24.33347     0.34392     2.41078     1.00245
  n-local   378.40585   378.40585   378.40585     0.00000     0.00000     0.00000
  augment    17.21343    17.21343    17.21343     0.00000     0.00000     0.00000
  Kinetic   621.04714   624.58987   621.98729     0.10537     0.78654    -0.22311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.20669     7.88514    13.11228     0.88565     3.38646    -0.21901
  in kB       3.51889     2.47593     4.11725     0.27809     1.06335    -0.06877
  external pressure =        3.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.14 kB
  total pressure  =      4.51 kB
  Total+kin.     4.564       3.707       5.253       0.242       0.987       0.044


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.43353739 eV

  energy  without entropy=     -459.16822291  energy(sigma->0) =     -459.30088015
 
 d Force =-0.1843932E-01[-0.286E-01,-0.825E-02]  d Energy =-0.1843918E-01-0.133E-06
 d Force =-0.7054957E-02[-0.288E-01, 0.147E-01]  d Ewald  =-0.7055447E-02 0.490E-06


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


    POTLOK:  cpu time    0.1423: real time    0.1940


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.433537  see above
  kinetic energy EKIN   =         5.438745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  168.98 K)
  nose potential ES     =        -7.322318
  nose kinetic   EPS    =         0.005441
  ---------------------------------------------------
  total energy   ETOTAL =      -461.311669 eV

  maximum distance moved by ions :      0.94E-03

    WAVPRE:  cpu time    0.3771: real time    0.5364
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        805.23        795.94

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-0.999
     LOOP+:  cpu time    5.8573: real time    6.2009


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5735: real time    1.5738
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7508: real time    1.7849

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2881867E-02  (-0.4791788E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0691512 magnetization 

  free energy =  -0.459436419247E+03  energy without entropy=  -0.459171190800E+03


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1172
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0572: real time    1.0574
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4375429E-05  (-0.4365778E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0691537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.459436423622E+03  energy without entropy=  -0.459171190233E+03


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.7920: real time    0.7922
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9187: real time    0.9360

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.1735407E-07  (-0.7490685E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0691537 magnetization 

  free energy =  -0.459436423639E+03  energy without entropy=  -0.459171193276E+03


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




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


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2934: real time    0.2938
    FORHAR:  cpu time    0.2254: real time    0.2256
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.69207  -629.29365  -624.83112     0.67146     1.13045    -0.78296
  Hartree     5.01039     6.73016     3.83812    -0.19043    -0.97076    -0.27193
  E(xc)    -439.81861  -439.89354  -439.83267    -0.00694    -0.01705     0.01449
  Local      21.03497    17.99776    24.23719     0.26870     2.34872     1.05714
  n-local   378.37773   378.37773   378.37773     0.00000     0.00000     0.00000
  augment    17.21289    17.21289    17.21289     0.00000     0.00000     0.00000
  Kinetic   620.96412   624.62959   622.00940     0.09898     0.81879    -0.19979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.17793     7.84944    13.10004     0.84177     3.31015    -0.18305
  in kB       3.50987     2.46472     4.11341     0.26431     1.03938    -0.05748
  external pressure =        3.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.14 kB
  total pressure  =      4.50 kB
  Total+kin.     4.568       3.701       5.244       0.238       0.969       0.053


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.43642364 eV

  energy  without entropy=     -459.17119328  energy(sigma->0) =     -459.30380846
 
 d Force = 0.2885604E-02[-0.738E-02, 0.132E-01]  d Energy = 0.2886245E-02-0.641E-06
 d Force = 0.3687925E-01[ 0.150E-01, 0.587E-01]  d Ewald  = 0.3687861E-01 0.635E-06


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


    POTLOK:  cpu time    0.1430: real time    0.1983


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.436424  see above
  kinetic energy EKIN   =         5.499759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  170.87 K)
  nose potential ES     =        -7.425469
  nose kinetic   EPS    =         0.049827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.312306 eV

  maximum distance moved by ions :      0.96E-03

    WAVPRE:  cpu time    0.3776: real time    0.5533
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        805.55        795.55

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.004
     LOOP+:  cpu time    5.9013: real time    6.2321


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5905: real time    1.5906
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7646: real time    1.8049

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2384558E-01  (-0.5148997E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0690045 magnetization 

  free energy =  -0.459460269204E+03  energy without entropy=  -0.459195046400E+03


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0678: real time    1.0680
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2576: real time    1.2757

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5316565E-05  (-0.5309066E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0689967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7427
  0.7427

  free energy =  -0.459460274520E+03  energy without entropy=  -0.459195056739E+03


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1103
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8600: real time    0.8602
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9804: real time    0.9989

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4195545E-07  (-0.8365273E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0689967 magnetization 

  free energy =  -0.459460274562E+03  energy without entropy=  -0.459195052673E+03


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




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


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2930: real time    0.2932
    FORHAR:  cpu time    0.2255: real time    0.2259
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.64940  -629.44612  -624.80188     0.68505     1.07241    -0.80161
  Hartree     4.99812     6.64744     3.86970    -0.16497    -0.95665    -0.29764
  E(xc)    -439.80968  -439.89053  -439.82478    -0.00710    -0.01881     0.01373
  Local      21.07974    18.19895    24.16256     0.19202     2.27358     1.11259
  n-local   378.33284   378.33284   378.33284     0.00000     0.00000     0.00000
  augment    17.21159    17.21159    17.21159     0.00000     0.00000     0.00000
  Kinetic   620.86701   624.65065   622.02175     0.09192     0.84889    -0.17501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.11872     7.79333    13.06029     0.79692     3.21942    -0.14795
  in kB       3.49127     2.44710     4.10092     0.25023     1.01090    -0.04645
  external pressure =        3.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.16 kB
  total pressure  =      4.51 kB
  Total+kin.     4.579       3.707       5.242       0.235       0.946       0.063


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.46027456 eV

  energy  without entropy=     -459.19505267  energy(sigma->0) =     -459.32766362
 
 d Force = 0.2384683E-01[ 0.133E-01, 0.344E-01]  d Energy = 0.2385092E-01-0.410E-05
 d Force = 0.8056074E-01[ 0.582E-01, 0.103E+00]  d Ewald  = 0.8055961E-01 0.113E-05


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


    POTLOK:  cpu time    0.1426: real time    0.1961


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.460275  see above
  kinetic energy EKIN   =         5.641728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  175.29 K)
  nose potential ES     =        -7.631306
  nose kinetic   EPS    =         0.136228
  ---------------------------------------------------
  total energy   ETOTAL =      -461.313624 eV

  maximum distance moved by ions :      0.99E-03

    WAVPRE:  cpu time    0.3776: real time    0.5577
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        805.98        795.90

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.008
     LOOP+:  cpu time    5.9786: real time    6.3268


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5789: real time    1.5791
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7537: real time    1.7896

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4415764E-01  (-0.5636428E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0687721 magnetization 

  free energy =  -0.459504432160E+03  energy without entropy=  -0.459239154716E+03


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5264705E-05  (-0.5245936E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0687508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605

  free energy =  -0.459504437424E+03  energy without entropy=  -0.459239158244E+03


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8420: real time    0.8422
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9669: real time    0.9836

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.4274943E-07  (-0.8336074E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0687508 magnetization 

  free energy =  -0.459504437467E+03  energy without entropy=  -0.459239160416E+03


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




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


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2935: real time    0.2938
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.62474  -629.60301  -624.79306     0.69886     1.01120    -0.82315
  Hartree     4.97935     6.55668     3.89529    -0.13892    -0.93862    -0.32345
  E(xc)    -439.79719  -439.88367  -439.81278    -0.00724    -0.02065     0.01299
  Local      21.14603    18.42460    24.11015     0.11450     2.18538     1.16832
  n-local   378.27064   378.27064   378.27064     0.00000     0.00000     0.00000
  augment    17.20956    17.20956    17.20956     0.00000     0.00000     0.00000
  Kinetic   620.75597   624.65330   622.02492     0.08396     0.87688    -0.14887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.02813     7.71662    12.99324     0.75117     3.11419    -0.11417
  in kB       3.46283     2.42302     4.07987     0.23587     0.97785    -0.03585
  external pressure =        3.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.20 kB
  total pressure  =      4.52 kB
  Total+kin.     4.598       3.725       5.247       0.231       0.920       0.073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.50443747 eV

  energy  without entropy=     -459.23916042  energy(sigma->0) =     -459.37179894
 
 d Force = 0.4416281E-01[ 0.332E-01, 0.551E-01]  d Energy = 0.4416290E-01-0.979E-07
 d Force = 0.1234165E+00[ 0.100E+00, 0.147E+00]  d Ewald  = 0.1234148E+00 0.175E-05


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


    POTLOK:  cpu time    0.1425: real time    0.1992


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.504437  see above
  kinetic energy EKIN   =         5.866661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  182.27 K)
  nose potential ES     =        -7.936321
  nose kinetic   EPS    =         0.258548
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315550 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3779: real time    0.5459
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        805.47        795.74

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.013
     LOOP+:  cpu time    5.9447: real time    6.2890


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5837: real time    1.5856
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7584: real time    1.7965

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6351472E-01  (-0.6165907E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0684491 magnetization 

  free energy =  -0.459567952141E+03  energy without entropy=  -0.459302560531E+03


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2635

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6705241E-05  (-0.6685052E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0684186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809

  free energy =  -0.459567958846E+03  energy without entropy=  -0.459302572665E+03


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8705: real time    0.8707
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9944: real time    1.0109

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.7527751E-07  (-0.1055896E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0684186 magnetization 

  free energy =  -0.459567958922E+03  energy without entropy=  -0.459302568687E+03


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




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


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2928: real time    0.2929
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.61782  -629.76370  -624.80412     0.71268     0.94674    -0.84764
  Hartree     4.95350     6.45684     3.91556    -0.11241    -0.91664    -0.34919
  E(xc)    -439.78126  -439.87285  -439.79693    -0.00734    -0.02256     0.01226
  Local      21.23372    18.67549    24.07881     0.03672     2.08418     1.22383
  n-local   378.19398   378.19398   378.19398     0.00000     0.00000     0.00000
  augment    17.20685    17.20685    17.20685     0.00000     0.00000     0.00000
  Kinetic   620.63176   624.63707   622.02000     0.07509     0.90232    -0.12168
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.90926     7.62219    12.90266     0.70473     2.99404    -0.08242
  in kB       3.42550     2.39336     4.05143     0.22128     0.94013    -0.02588
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.26 kB
  total pressure  =      4.55 kB
  Total+kin.     4.625       3.756       5.262       0.228       0.890       0.084


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.56795892 eV

  energy  without entropy=     -459.30256869  energy(sigma->0) =     -459.43526380
 
 d Force = 0.6352570E-01[ 0.519E-01, 0.752E-01]  d Energy = 0.6352145E-01 0.425E-05
 d Force = 0.1648266E+00[ 0.140E+00, 0.189E+00]  d Ewald  = 0.1648241E+00 0.246E-05


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


    POTLOK:  cpu time    0.1427: real time    0.1963


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.567959  see above
  kinetic energy EKIN   =         6.177389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  191.93 K)
  nose potential ES     =        -8.334958
  nose kinetic   EPS    =         0.407529
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317998 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3772: real time    0.5445
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        805.62        795.74

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.017
     LOOP+:  cpu time    5.9843: real time    6.3168


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5661: real time    1.5664
       DOS:  cpu time    0.0026: real time    0.0051
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7401: real time    1.7794

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.8154574E-01  (-0.6181773E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0680509 magnetization 

  free energy =  -0.459649504590E+03  energy without entropy=  -0.459383958613E+03


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1104
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0462: real time    1.0464
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2358: real time    1.2489

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5527178E-05  (-0.5500281E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0680087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  0.6983

  free energy =  -0.459649510117E+03  energy without entropy=  -0.459383960970E+03


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1159
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8615: real time    0.8616
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9888: real time    1.0065

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.5831907E-07  (-0.9413669E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0680087 magnetization 

  free energy =  -0.459649510175E+03  energy without entropy=  -0.459383964363E+03


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




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


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2254: real time    0.2256
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.62809  -629.92729  -624.83434     0.72623     0.87899    -0.87511
  Hartree     4.92170     6.34926     3.93009    -0.08557    -0.89065    -0.37467
  E(xc)    -439.76199  -439.85784  -439.77760    -0.00741    -0.02455     0.01152
  Local      21.34058    18.94945    24.06848    -0.04066     1.96991     1.27852
  n-local   378.10299   378.10299   378.10299     0.00000     0.00000     0.00000
  augment    17.20352    17.20352    17.20352     0.00000     0.00000     0.00000
  Kinetic   620.49500   624.60279   622.00801     0.06506     0.92527    -0.09355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.76221     7.51138    12.78966     0.65765     2.85898    -0.05328
  in kB       3.37933     2.35857     4.01595     0.20650     0.89772    -0.01673
  external pressure =        3.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.33 kB
  total pressure  =      4.58 kB
  Total+kin.     4.661       3.802       5.285       0.225       0.856       0.095


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.64951018 eV

  energy  without entropy=     -459.38396436  energy(sigma->0) =     -459.51673727
 
 d Force = 0.8155690E-01[ 0.691E-01, 0.940E-01]  d Energy = 0.8155125E-01 0.565E-05
 d Force = 0.2040890E+00[ 0.178E+00, 0.230E+00]  d Ewald  = 0.2040856E+00 0.340E-05


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


    POTLOK:  cpu time    0.1428: real time    0.1983


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.649510  see above
  kinetic energy EKIN   =         6.577090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  204.35 K)
  nose potential ES     =        -8.819536
  nose kinetic   EPS    =         0.571077
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320879 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3783: real time    0.5422
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        806.37        795.04

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.021
     LOOP+:  cpu time    5.9477: real time    6.2737


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5216: real time    1.5218
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6962: real time    1.7329

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.9787434E-01  (-0.6651784E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0675825 magnetization 

  free energy =  -0.459747384457E+03  energy without entropy=  -0.459481645733E+03


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2549: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5368139E-05  (-0.5341678E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0675256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029

  free energy =  -0.459747389825E+03  energy without entropy=  -0.459481657925E+03


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1112
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8707: real time    0.8709
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9963: real time    1.0106

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5866286E-07  (-0.8823893E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0675256 magnetization 

  free energy =  -0.459747389883E+03  energy without entropy=  -0.459481653316E+03


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




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


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2256: real time    0.2257
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.65475  -630.09257  -624.88278     0.73919     0.80795    -0.90561
  Hartree     4.88396     6.23304     3.93971    -0.05868    -0.86064    -0.39966
  E(xc)    -439.73947  -439.83830  -439.75520    -0.00742    -0.02657     0.01077
  Local      21.46520    19.24646    24.07735    -0.11679     1.84273     1.33171
  n-local   378.00241   378.00241   378.00241     0.00000     0.00000     0.00000
  augment    17.19961    17.19961    17.19961     0.00000     0.00000     0.00000
  Kinetic   620.34711   624.55047   621.99062     0.05396     0.94521    -0.06480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.59257     7.38963    12.66022     0.61026     2.70868    -0.02759
  in kB       3.32606     2.32034     3.97530     0.19162     0.85053    -0.00866
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.42 kB
  total pressure  =      4.63 kB
  Total+kin.     4.710       3.865       5.321       0.224       0.819       0.106


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.74738988 eV

  energy  without entropy=     -459.48165332  energy(sigma->0) =     -459.61452160
 
 d Force = 0.9787451E-01[ 0.844E-01, 0.111E+00]  d Energy = 0.9787971E-01-0.520E-05
 d Force = 0.2403685E+00[ 0.212E+00, 0.268E+00]  d Ewald  = 0.2403641E+00 0.441E-05


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


    POTLOK:  cpu time    0.1429: real time    0.2047


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.747390  see above
  kinetic energy EKIN   =         7.068658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.62 K)
  nose potential ES     =        -9.380179
  nose kinetic   EPS    =         0.734791
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324119 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3777: real time    0.5475
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        805.66        795.98

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.024
     LOOP+:  cpu time    5.9301: real time    6.2795


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.3441: real time    1.3442
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5187: real time    1.5546

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.1120328E+00  (-0.7090462E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0670488 magnetization 

  free energy =  -0.459859422661E+03  energy without entropy=  -0.459593479070E+03


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0794: real time    1.0796
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2689: real time    1.2863

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3394301E-05  (-0.3362774E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0669758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794

  free energy =  -0.459859426056E+03  energy without entropy=  -0.459593480333E+03


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




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8305: real time    0.8307
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9731

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.3888545E-07  (-0.6782414E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0669758 magnetization 

  free energy =  -0.459859426094E+03  energy without entropy=  -0.459593483678E+03


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




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


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3332: real time    0.3335
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2935: real time    0.2936
    FORHAR:  cpu time    0.2256: real time    0.2257
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.69658  -630.25796  -624.94824     0.75116     0.73367    -0.93916
  Hartree     4.84138     6.11026     3.94464    -0.03198    -0.82658    -0.42394
  E(xc)    -439.71382  -439.81392  -439.73026    -0.00734    -0.02860     0.00999
  Local      21.60462    19.56284    24.10412    -0.19080     1.70265     1.38257
  n-local   377.88925   377.88925   377.88925     0.00000     0.00000     0.00000
  augment    17.19515    17.19515    17.19515     0.00000     0.00000     0.00000
  Kinetic   620.18966   624.48129   621.96934     0.04180     0.96228    -0.03570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39818     7.25543    12.51250     0.56283     2.54342    -0.00623
  in kB       3.26502     2.27820     3.92892     0.17673     0.79863    -0.00196
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.54 kB
  total pressure  =      4.70 kB
  Total+kin.     4.772       3.945       5.368       0.223       0.778       0.118


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.85942609 eV

  energy  without entropy=     -459.59348368  energy(sigma->0) =     -459.72645489
 
 d Force = 0.1120577E+00[ 0.974E-01, 0.127E+00]  d Energy = 0.1120362E+00 0.215E-04
 d Force = 0.2726934E+00[ 0.242E+00, 0.303E+00]  d Ewald  = 0.2726875E+00 0.593E-05


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


    POTLOK:  cpu time    0.1425: real time    0.1963


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.859426  see above
  kinetic energy EKIN   =         7.653748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.80 K)
  nose potential ES     =       -10.004735
  nose kinetic   EPS    =         0.882796
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327617 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3774: real time    0.5610
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        805.86        795.59

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.027
     LOOP+:  cpu time    5.7201: real time    6.0695


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5840: real time    1.5843
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7586: real time    1.7965

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1234701E+00  (-0.8909992E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0664528 magnetization 

  free energy =  -0.459982896118E+03  energy without entropy=  -0.459716738394E+03


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0467: real time    1.0468
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2362: real time    1.2550

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8565395E-05  (-0.8537782E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0663705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  0.6776

  free energy =  -0.459982904684E+03  energy without entropy=  -0.459716753438E+03


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




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9554: real time    0.9556
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0776: real time    1.0927

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1079493E-06  (-0.1423745E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0663705 magnetization 

  free energy =  -0.459982904792E+03  energy without entropy=  -0.459716748678E+03


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




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


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.75204  -630.42149  -625.02921     0.76165     0.65625    -0.97576
  Hartree     4.79456     5.98012     3.94553    -0.00571    -0.78840    -0.44728
  E(xc)    -439.68525  -439.78457  -439.70338    -0.00716    -0.03057     0.00917
  Local      21.75584    19.89776    24.14651    -0.26178     1.54996     1.43029
  n-local   377.76370   377.76370   377.76370     0.00000     0.00000     0.00000
  augment    17.19023    17.19023    17.19023     0.00000     0.00000     0.00000
  Kinetic   620.02523   624.39543   621.94652     0.02873     0.97590    -0.00663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18078     7.10969    12.34841     0.51573     2.36315     0.00980
  in kB       3.19676     2.23244     3.87740     0.16194     0.74203     0.00308
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.77 kB
  Total+kin.     4.847       4.043       5.427       0.223       0.735       0.128


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.98290479 eV

  energy  without entropy=     -459.71674868  energy(sigma->0) =     -459.84982674
 
 d Force = 0.1234999E+00[ 0.107E+00, 0.140E+00]  d Energy = 0.1234787E+00 0.212E-04
 d Force = 0.2999635E+00[ 0.267E+00, 0.333E+00]  d Ewald  = 0.2999557E+00 0.783E-05


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


    POTLOK:  cpu time    0.1421: real time    0.2099


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.982905  see above
  kinetic energy EKIN   =         8.331329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.85 K)
  nose potential ES     =       -10.678742
  nose kinetic   EPS    =         0.998951
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331367 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3730: real time    0.5865
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        806.25        795.78

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.029
     LOOP+:  cpu time    6.0555: real time    6.4546


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5971: real time    1.5975
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7718: real time    1.8104

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1315882E+00  (-0.9944605E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0658152 magnetization 

  free energy =  -0.460114492874E+03  energy without entropy=  -0.459848133683E+03


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1108
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0551: real time    1.0553
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2585

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8020031E-05  (-0.7976723E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0657230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.460114500894E+03  energy without entropy=  -0.459848139532E+03


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




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9585: real time    0.9587
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0771: real time    1.1030

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1062299E-06  (-0.1300618E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0657230 magnetization 

  free energy =  -0.460114501001E+03  energy without entropy=  -0.459848143047E+03


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




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


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1237
    FORCOR:  cpu time    0.2940: real time    0.2944
    FORHAR:  cpu time    0.2257: real time    0.2258
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.81910  -630.58077  -625.12381     0.77011     0.57587    -1.01536
  Hartree     4.74477     5.84527     3.94306     0.01973    -0.74619    -0.46922
  E(xc)    -439.65421  -439.75068  -439.67522    -0.00686    -0.03243     0.00831
  Local      21.91469    20.24606    24.20203    -0.32852     1.38518     1.47358
  n-local   377.63739   377.63739   377.63739     0.00000     0.00000     0.00000
  augment    17.18499    17.18499    17.18499     0.00000     0.00000     0.00000
  Kinetic   619.85642   624.29496   621.92425     0.01482     0.98618     0.02211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95345     6.96572    12.18120     0.46928     2.16860     0.01943
  in kB       3.12538     2.18723     3.82489     0.14735     0.68094     0.00610
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.87 kB
  Total+kin.     4.938       4.162       5.501       0.225       0.688       0.138


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.11450100 eV

  energy  without entropy=     -459.84814305  energy(sigma->0) =     -459.98132202
 
 d Force = 0.1315740E+00[ 0.114E+00, 0.149E+00]  d Energy = 0.1315962E+00-0.222E-04
 d Force = 0.3209442E+00[ 0.285E+00, 0.357E+00]  d Ewald  = 0.3209340E+00 0.102E-04


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


    POTLOK:  cpu time    0.1410: real time    0.2058


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.114501  see above
  kinetic energy EKIN   =         9.096069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.61 K)
  nose potential ES     =       -11.385456
  nose kinetic   EPS    =         1.068475
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335413 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3744: real time    0.5905
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        806.60        795.43

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.031
     LOOP+:  cpu time    6.0676: real time    6.4717


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1258
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4932: real time    1.4935
       DOS:  cpu time    0.0023: real time    0.0037
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6674: real time    1.7139

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1356788E+00  (-0.1018321E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0651721 magnetization 

  free energy =  -0.460250179677E+03  energy without entropy=  -0.459983636545E+03


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1307: real time    0.2227
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2806: real time    1.3734

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5572187E-05  (-0.5508549E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0650643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.460250185249E+03  energy without entropy=  -0.459983652146E+03


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




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1094
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8795: real time    0.8797
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0029: real time    1.0174

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.7391964E-07  (-0.1062039E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0650643 magnetization 

  free energy =  -0.460250185323E+03  energy without entropy=  -0.459983646697E+03


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




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


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2257: real time    0.2260
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.89525  -630.73298  -625.22976     0.77584     0.49277    -1.05786
  Hartree     4.69340     5.70543     3.93801     0.04395    -0.70011    -0.48957
  E(xc)    -439.62145  -439.71333  -439.64648    -0.00646    -0.03417     0.00741
  Local      22.07635    20.60537    24.26733    -0.38981     1.20919     1.51155
  n-local   377.50700   377.50700   377.50700     0.00000     0.00000     0.00000
  augment    17.17965    17.17965    17.17965     0.00000     0.00000     0.00000
  Kinetic   619.68717   624.18077   621.90585     0.00050     0.99261     0.04997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.71538     6.82042    12.01011     0.42402     1.96029     0.02151
  in kB       3.05062     2.14161     3.77117     0.13314     0.61553     0.00675
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.98 kB
  Total+kin.     5.046       4.300       5.589       0.228       0.640       0.146


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.25018532 eV

  energy  without entropy=     -459.98364670  energy(sigma->0) =     -460.11691601
 
 d Force = 0.1357083E+00[ 0.116E+00, 0.155E+00]  d Energy = 0.1356843E+00 0.240E-04
 d Force = 0.3343252E+00[ 0.294E+00, 0.374E+00]  d Ewald  = 0.3343123E+00 0.129E-04


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


    POTLOK:  cpu time    0.1426: real time    0.1945


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.250185  see above
  kinetic energy EKIN   =         9.936524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.72 K)
  nose potential ES     =       -12.105983
  nose kinetic   EPS    =         1.079955
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339689 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5909
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6405.08 KBytes
  max/ min on nodes  :        806.33        796.02

    ORTHCH:  cpu time    0.1024: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.032
     LOOP+:  cpu time    5.9406: real time    6.4036


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1232
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5934: real time    1.5936
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7679: real time    1.8099

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1352570E+00  (-0.1202916E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0645276 magnetization 

  free energy =  -0.460385442270E+03  energy without entropy=  -0.460118760219E+03


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1105
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0480: real time    1.0483
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2361: real time    1.2515

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1238314E-04  (-0.1233619E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0644080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806

  free energy =  -0.460385454653E+03  energy without entropy=  -0.460118770454E+03


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




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0136: real time    1.0138
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1397: real time    1.1580

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1693979E-06  (-0.1952687E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0644080 magnetization 

  free energy =  -0.460385454823E+03  energy without entropy=  -0.460118774257E+03


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




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


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2930: real time    0.2931
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.97750  -630.87492  -625.34434     0.77808     0.40728    -1.10307
  Hartree     4.64169     5.56402     3.93175     0.06657    -0.65042    -0.50793
  E(xc)    -439.58823  -439.67458  -439.61799    -0.00597    -0.03577     0.00645
  Local      22.23569    20.96877    24.33814    -0.44436     1.02324     1.54291
  n-local   377.38557   377.38557   377.38557     0.00000     0.00000     0.00000
  augment    17.17432    17.17432    17.17432     0.00000     0.00000     0.00000
  Kinetic   619.52113   624.05550   621.89421    -0.01402     0.99512     0.07651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48118     6.68718    11.85016     0.38029     1.73944     0.01487
  in kB       2.97708     2.09977     3.72095     0.11941     0.54618     0.00467
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.11 kB
  Total+kin.     5.170       4.456       5.693       0.232       0.589       0.153


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.38545482 eV

  energy  without entropy=     -460.11877426  energy(sigma->0) =     -460.25211454
 
 d Force = 0.1352745E+00[ 0.114E+00, 0.157E+00]  d Energy = 0.1352695E+00 0.504E-05
 d Force = 0.3387868E+00[ 0.295E+00, 0.383E+00]  d Ewald  = 0.3387712E+00 0.156E-04


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


    POTLOK:  cpu time    0.1428: real time    0.1963


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.385455  see above
  kinetic energy EKIN   =        10.833189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.58 K)
  nose potential ES     =       -12.819569
  nose kinetic   EPS    =         1.027557
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344278 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3780: real time    0.5468
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6405.66 KBytes
  max/ min on nodes  :        805.47        796.45

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.031
     LOOP+:  cpu time    6.1318: real time    6.4731


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5783: real time    1.5786
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7528: real time    1.7888

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1298247E+00  (-0.1224692E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0638898 magnetization 

  free energy =  -0.460515279333E+03  energy without entropy=  -0.460248496586E+03


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1126
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2661

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7272408E-05  (-0.7204088E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0637699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.460515286606E+03  energy without entropy=  -0.460248513497E+03


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




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9963: real time    0.9965
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.1144: real time    1.1379

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.6743130E-07  (-0.1308205E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0637699 magnetization 

  free energy =  -0.460515286673E+03  energy without entropy=  -0.460248507954E+03


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




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


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1243
    FORCOR:  cpu time    0.2932: real time    0.2939
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.06240  -631.00307  -625.46443     0.77601     0.31982    -1.15073
  Hartree     4.59162     5.42105     3.92524     0.08702    -0.59740    -0.52382
  E(xc)    -439.55621  -439.63706  -439.59075    -0.00544    -0.03722     0.00545
  Local      22.38635    21.33257    24.40992    -0.49081     0.82888     1.56627
  n-local   377.26244   377.26244   377.26244     0.00000     0.00000     0.00000
  augment    17.16920    17.16920    17.16920     0.00000     0.00000     0.00000
  Kinetic   619.36312   623.92081   621.89346    -0.02809     0.99317     0.10118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24263     6.55445    11.69360     0.33869     1.50725    -0.00165
  in kB       2.90218     2.05809     3.67178     0.10635     0.47328    -0.00052
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.37 kB
  total pressure  =      5.24 kB
  Total+kin.     5.303       4.622       5.804       0.238       0.537       0.157


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51528667 eV

  energy  without entropy=     -460.24850795  energy(sigma->0) =     -460.38189731
 
 d Force = 0.1298416E+00[ 0.106E+00, 0.153E+00]  d Energy = 0.1298319E+00 0.980E-05
 d Force = 0.3331606E+00[ 0.285E+00, 0.381E+00]  d Ewald  = 0.3331419E+00 0.187E-04


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


    POTLOK:  cpu time    0.1425: real time    0.1965


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.515287  see above
  kinetic energy EKIN   =        11.757156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.29 K)
  nose potential ES     =       -13.504088
  nose kinetic   EPS    =         0.913086
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349133 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5441
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6405.47 KBytes
  max/ min on nodes  :        805.31        795.86

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.030
     LOOP+:  cpu time    6.1003: real time    6.4376


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5264: real time    1.5266
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7014: real time    1.7396

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1189839E+00  (-0.1290879E-03)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0633140 magnetization 

  free energy =  -0.460634270519E+03  energy without entropy=  -0.460367447870E+03


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




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0351: real time    1.0353
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2116: real time    1.2432

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6945875E-05  (-0.6887796E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0631769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001

  free energy =  -0.460634277464E+03  energy without entropy=  -0.460367452285E+03


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




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1063
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9416: real time    0.9418
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0676: real time    1.0796

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7002473E-07  (-0.1474805E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0631769 magnetization 

  free energy =  -0.460634277534E+03  energy without entropy=  -0.460367456801E+03


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




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


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2933: real time    0.2934
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.14617  -631.11375  -625.58655     0.76874     0.23088    -1.20041
  Hartree     4.54477     5.28064     3.92016     0.10484    -0.54145    -0.53687
  E(xc)    -439.52709  -439.60363  -439.56595    -0.00486    -0.03852     0.00444
  Local      22.52225    21.68827    24.47732    -0.52785     0.62801     1.58027
  n-local   377.14683   377.14683   377.14683     0.00000     0.00000     0.00000
  augment    17.16443    17.16443    17.16443     0.00000     0.00000     0.00000
  Kinetic   619.21749   623.78020   621.90662    -0.04121     0.98702     0.12360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01103     6.43150    11.55138     0.29965     1.26594    -0.02898
  in kB       2.82946     2.01949     3.62713     0.09409     0.39751    -0.00910
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.56 kB
  total pressure  =      5.39 kB
  Total+kin.     5.442       4.794       5.921       0.244       0.483       0.158


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63427753 eV

  energy  without entropy=     -460.36745680  energy(sigma->0) =     -460.50086717
 
 d Force = 0.1190128E+00[ 0.936E-01, 0.144E+00]  d Energy = 0.1189909E+00 0.219E-04
 d Force = 0.3165932E+00[ 0.265E+00, 0.368E+00]  d Ewald  = 0.3165710E+00 0.222E-04


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


    POTLOK:  cpu time    0.1424: real time    0.2018


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.634278  see above
  kinetic energy EKIN   =        12.669557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.64 K)
  nose potential ES     =       -14.136756
  nose kinetic   EPS    =         0.747342
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354135 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3779: real time    0.5759
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6405.66 KBytes
  max/ min on nodes  :        805.62        796.13

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.028
     LOOP+:  cpu time    5.9624: real time    6.3445


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6049: real time    1.6052
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7795: real time    1.8163

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1025985E+00  (-0.1488248E-03)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0627772 magnetization 

  free energy =  -0.460736875965E+03  energy without entropy=  -0.460470064830E+03


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




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2355: real time    1.2497

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1543263E-04  (-0.1538467E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0626631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734

  free energy =  -0.460736891398E+03  energy without entropy=  -0.460470086272E+03


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




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0835: real time    1.0837
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2025: real time    1.2262

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2188926E-06  (-0.2459392E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0626631 magnetization 

  free energy =  -0.460736891616E+03  energy without entropy=  -0.460470083506E+03


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




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


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3333: real time    0.3335
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2934: real time    0.2935
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.22482  -631.20335  -625.70698     0.75539     0.14102    -1.25161
  Hartree     4.50330     5.14339     3.91731     0.11952    -0.48318    -0.54675
  E(xc)    -439.50215  -439.57652  -439.54513    -0.00425    -0.03959     0.00345
  Local      22.63680    22.03065    24.53559    -0.55418     0.42319     1.58371
  n-local   377.04709   377.04709   377.04709     0.00000     0.00000     0.00000
  augment    17.16029    17.16029    17.16029     0.00000     0.00000     0.00000
  Kinetic   619.08914   623.63663   621.93745    -0.05268     0.97632     0.14339
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79816     6.32669    11.43412     0.26380     1.01776    -0.06781
  in kB       2.76262     1.98658     3.59031     0.08283     0.31958    -0.02129
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.75 kB
  total pressure  =      5.53 kB
  Total+kin.     5.580       4.963       6.039       0.250       0.428       0.156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73689162 eV

  energy  without entropy=     -460.47008351  energy(sigma->0) =     -460.60348756
 
 d Force = 0.1026260E+00[ 0.753E-01, 0.130E+00]  d Energy = 0.1026141E+00 0.120E-04
 d Force = 0.2887133E+00[ 0.233E+00, 0.344E+00]  d Ewald  = 0.2886877E+00 0.256E-04


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


    POTLOK:  cpu time    0.1424: real time    0.1996


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.736892  see above
  kinetic energy EKIN   =        13.522771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.15 K)
  nose potential ES     =       -14.695093
  nose kinetic   EPS    =         0.550137
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359077 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3754: real time    0.5494
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        806.05        796.05

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.025
     LOOP+:  cpu time    6.1974: real time    6.5456


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5633: real time    1.5637
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7383: real time    1.7754

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.8118044E-01  (-0.1418917E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0623623 magnetization 

  free energy =  -0.460818071835E+03  energy without entropy=  -0.460551335633E+03


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




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0548: real time    1.0550
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2628

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1100087E-04  (-0.1090111E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0622519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  0.6329

  free energy =  -0.460818082836E+03  energy without entropy=  -0.460551342954E+03


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




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1098
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0925: real time    1.0928
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2100: real time    1.2310

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1070880E-06  (-0.2175989E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0622519 magnetization 

  free energy =  -0.460818082943E+03  energy without entropy=  -0.460551347851E+03


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




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


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2928: real time    0.2930
    FORHAR:  cpu time    0.2250: real time    0.2252
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.29447  -631.26857  -625.82193     0.73517     0.05088    -1.30367
  Hartree     4.46833     5.01401     3.91863     0.13056    -0.42327    -0.55303
  E(xc)    -439.48175  -439.55688  -439.52985    -0.00361    -0.04043     0.00246
  Local      22.72480    22.35001    24.57915    -0.56874     0.21717     1.57537
  n-local   376.96229   376.96229   376.96229     0.00000     0.00000     0.00000
  augment    17.15697    17.15697    17.15697     0.00000     0.00000     0.00000
  Kinetic   618.98238   623.49488   621.98839    -0.06193     0.96146     0.16038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60706     6.24121    11.34217     0.23146     0.76580    -0.11849
  in kB       2.70261     1.95974     3.56143     0.07268     0.24046    -0.03721
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.92 kB
  total pressure  =      5.66 kB
  Total+kin.     5.708       5.119       6.148       0.255       0.371       0.149


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81808294 eV

  energy  without entropy=     -460.55134785  energy(sigma->0) =     -460.68471540
 
 d Force = 0.8121067E-01[ 0.524E-01, 0.110E+00]  d Energy = 0.8119133E-01 0.193E-04
 d Force = 0.2498506E+00[ 0.191E+00, 0.309E+00]  d Ewald  = 0.2498225E+00 0.281E-04


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


    POTLOK:  cpu time    0.1415: real time    0.1976


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.818083  see above
  kinetic energy EKIN   =        14.264186
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.18 K)
  nose potential ES     =       -15.158098
  nose kinetic   EPS    =         0.348407
  ---------------------------------------------------
  total energy   ETOTAL =      -461.363588 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3734: real time    0.5374
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6406.33 KBytes
  max/ min on nodes  :        806.09        796.91

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.021
     LOOP+:  cpu time    6.1725: real time    6.5095


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1187
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5673: real time    1.5676
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7421: real time    1.7811

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5550548E-01  (-0.1464261E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0620586 magnetization 

  free energy =  -0.460873588320E+03  energy without entropy=  -0.460606975019E+03


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




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0575: real time    1.0577
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2635

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1091101E-04  (-0.1087552E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0619485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116

  free energy =  -0.460873599231E+03  energy without entropy=  -0.460606992898E+03


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




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0243: real time    1.0246
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.1526: real time    1.1724

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1300305E-06  (-0.2200728E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0619485 magnetization 

  free energy =  -0.460873599361E+03  energy without entropy=  -0.460606988997E+03


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




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


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2245: real time    0.2246
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.35156  -631.30674  -625.92783     0.70740    -0.03889    -1.35580
  Hartree     4.44241     4.89252     3.92458     0.13759    -0.36266    -0.55551
  E(xc)    -439.46567  -439.54452  -439.52130    -0.00296    -0.04102     0.00141
  Local      22.78028    22.64179    24.60416    -0.57060     0.01333     1.55456
  n-local   376.90876   376.90876   376.90876     0.00000     0.00000     0.00000
  augment    17.15447    17.15447    17.15447     0.00000     0.00000     0.00000
  Kinetic   618.90031   623.35835   622.06154    -0.06843     0.94214     0.17452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45750     6.19313    11.29289     0.20301     0.51290    -0.18082
  in kB       2.65565     1.94464     3.54596     0.06375     0.16105    -0.05678
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.06 kB
  total pressure  =      5.77 kB
  Total+kin.     5.819       5.255       6.244       0.259       0.314       0.137


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87359936 eV

  energy  without entropy=     -460.60698900  energy(sigma->0) =     -460.74029418
 
 d Force = 0.5551583E-01[ 0.254E-01, 0.857E-01]  d Energy = 0.5551642E-01-0.585E-06
 d Force = 0.2011749E+00[ 0.139E+00, 0.263E+00]  d Ewald  = 0.2011445E+00 0.304E-04


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


    POTLOK:  cpu time    0.1412: real time    0.1964


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.873599  see above
  kinetic energy EKIN   =        14.841589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  461.12 K)
  nose potential ES     =       -15.507536
  nose kinetic   EPS    =         0.172282
  ---------------------------------------------------
  total energy   ETOTAL =      -461.367265 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3732: real time    0.5405
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6405.98 KBytes
  max/ min on nodes  :        805.39        797.27

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
     LOOP+:  cpu time    6.1053: real time    6.4598


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5804: real time    1.5807
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7549: real time    1.7913

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2651976E-01  (-0.1694934E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618459 magnetization 

  free energy =  -0.460900118989E+03  energy without entropy=  -0.460633681007E+03


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




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0572: real time    1.0574
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1939849E-04  (-0.1933958E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0617717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6829
  0.6829

  free energy =  -0.460900138388E+03  energy without entropy=  -0.460633699062E+03


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




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0791: real time    1.0794
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2055: real time    1.2224

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2130528E-06  (-0.3335024E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0617717 magnetization 

  free energy =  -0.460900138601E+03  energy without entropy=  -0.460633701819E+03


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




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


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2917: real time    0.2919
    FORHAR:  cpu time    0.2252: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.39322  -631.31610  -626.02148     0.67164    -0.12765    -1.40715
  Hartree     4.42554     4.78328     3.93702     0.14032    -0.30225    -0.55393
  E(xc)    -439.45395  -439.53850  -439.51973    -0.00232    -0.04135     0.00028
  Local      22.80126    22.89728    24.60602    -0.55932    -0.18494     1.52068
  n-local   376.87547   376.87547   376.87547     0.00000     0.00000     0.00000
  augment    17.15299    17.15299    17.15299     0.00000     0.00000     0.00000
  Kinetic   618.84498   623.23239   622.15729    -0.07185     0.91901     0.18584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34158     6.17533    11.27609     0.17848     0.26283    -0.25428
  in kB       2.61925     1.93905     3.54069     0.05604     0.08253    -0.07984
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.16 kB
  total pressure  =      5.86 kB
  Total+kin.     5.900       5.357       6.316       0.261       0.254       0.119


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90013860 eV

  energy  without entropy=     -460.63370182  energy(sigma->0) =     -460.76692021
 
 d Force = 0.2654818E-01[-0.444E-02, 0.575E-01]  d Energy = 0.2653924E-01 0.894E-05
 d Force = 0.1447140E+00[ 0.809E-01, 0.209E+00]  d Ewald  = 0.1446816E+00 0.325E-04


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


    POTLOK:  cpu time    0.1432: real time    0.2337


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.900139  see above
  kinetic energy EKIN   =        15.210051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  472.57 K)
  nose potential ES     =       -15.729217
  nose kinetic   EPS    =         0.049657
  ---------------------------------------------------
  total energy   ETOTAL =      -461.369647 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3774: real time    0.6461
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6406.17 KBytes
  max/ min on nodes  :        805.43        797.58

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
     LOOP+:  cpu time    6.1938: real time    6.6808


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5713: real time    1.5716
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7865

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4200409E-02  (-0.1733005E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617824 magnetization 

  free energy =  -0.460895937979E+03  energy without entropy=  -0.460629710778E+03


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




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2246: real time    0.3334
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3749: real time    1.4847

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1691543E-04  (-0.1689252E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  0.6928

  free energy =  -0.460895954894E+03  energy without entropy=  -0.460629733792E+03


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




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0953: real time    1.0955
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2235: real time    1.2376

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1937192E-06  (-0.2947973E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617305 magnetization 

  free energy =  -0.460895955088E+03  energy without entropy=  -0.460629730060E+03


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




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


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2157: real time    0.2158
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2932: real time    0.2936
    FORHAR:  cpu time    0.2254: real time    0.2258
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.41758  -631.29604  -626.10039     0.62770    -0.21478    -1.45677
  Hartree     4.41976     4.68582     3.95542     0.13859    -0.24290    -0.54834
  E(xc)    -439.44759  -439.53763  -439.52437    -0.00172    -0.04138    -0.00094
  Local      22.78508    23.11395    24.58312    -0.53467    -0.37430     1.47381
  n-local   376.87159   376.87159   376.87159     0.00000     0.00000     0.00000
  augment    17.15261    17.15261    17.15261     0.00000     0.00000     0.00000
  Kinetic   618.81697   623.12021   622.27604    -0.07194     0.89224     0.19468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26935     6.19902    11.30254     0.15797     0.01887    -0.33757
  in kB       2.59657     1.94649     3.54899     0.04960     0.00592    -0.10600
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.21 kB
  total pressure  =      5.91 kB
  Total+kin.     5.946       5.420       6.360       0.259       0.194       0.096


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89595509 eV

  energy  without entropy=     -460.62973006  energy(sigma->0) =     -460.76284257
 
 d Force =-0.4185769E-02[-0.355E-01, 0.271E-01]  d Energy =-0.4183513E-02-0.226E-05
 d Force = 0.8325821E-01[ 0.186E-01, 0.148E+00]  d Ewald  = 0.8322535E-01 0.329E-04


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


    POTLOK:  cpu time    0.1429: real time    0.1976


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.895955  see above
  kinetic energy EKIN   =        15.339138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  476.58 K)
  nose potential ES     =       -15.814090
  nose kinetic   EPS    =         0.000468
  ---------------------------------------------------
  total energy   ETOTAL =      -461.370438 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3777: real time    0.5889
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6405.59 KBytes
  max/ min on nodes  :        805.43        796.80

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
     LOOP+:  cpu time    6.3347: real time    6.8142


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1219
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5915: real time    1.5917
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7662: real time    1.8085

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3511475E-01  (-0.1779924E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0618468 magnetization 

  free energy =  -0.460860840144E+03  energy without entropy=  -0.460594862383E+03


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




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2577: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1832657E-04  (-0.1830231E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0618314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  0.7115

  free energy =  -0.460860858470E+03  energy without entropy=  -0.460594878593E+03


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




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1624: real time    1.1626
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2920: real time    1.3052

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.2096540E-06  (-0.3235948E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0618314 magnetization 

  free energy =  -0.460860858680E+03  energy without entropy=  -0.460594880864E+03


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




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


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.42394  -631.24725  -626.16292     0.57572    -0.29974    -1.50377
  Hartree     4.42350     4.60386     3.98116     0.13234    -0.18552    -0.53884
  E(xc)    -439.44839  -439.54125  -439.53381    -0.00120    -0.04113    -0.00221
  Local      22.73442    23.28630    24.53307    -0.49696    -0.55167     1.41443
  n-local   376.89415   376.89415   376.89415     0.00000     0.00000     0.00000
  augment    17.15344    17.15344    17.15344     0.00000     0.00000     0.00000
  Kinetic   618.81572   623.02546   622.41575    -0.06868     0.86293     0.20126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23741     6.26322    11.36934     0.14122    -0.21512    -0.42912
  in kB       2.58654     1.96665     3.56997     0.04434    -0.06755    -0.13474
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.21 kB
  total pressure  =      5.92 kB
  Total+kin.     5.949       5.439       6.372       0.254       0.132       0.068


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86085868 eV

  energy  without entropy=     -460.59488086  energy(sigma->0) =     -460.72786977
 
 d Force =-0.3507911E-01[-0.662E-01,-0.391E-02]  d Energy =-0.3509641E-01 0.173E-04
 d Force = 0.2012353E-01[-0.444E-01, 0.846E-01]  d Ewald  = 0.2009115E-01 0.324E-04


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


    POTLOK:  cpu time    0.1429: real time    0.2148


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.860859  see above
  kinetic energy EKIN   =        15.218059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  472.82 K)
  nose potential ES     =       -15.758985
  nose kinetic   EPS    =         0.032293
  ---------------------------------------------------
  total energy   ETOTAL =      -461.369491 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3769: real time    0.5723
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.89 KBytes
  max/ min on nodes  :        805.16        796.37

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
     LOOP+:  cpu time    6.3080: real time    6.6982


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1168
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5910: real time    1.5913
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7657: real time    1.8022

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.6445344E-01  (-0.1692664E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620532 magnetization 

  free energy =  -0.460796405034E+03  energy without entropy=  -0.460530701850E+03


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




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1092
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0796: real time    1.0798
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2686: real time    1.2827

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1795699E-04  (-0.1793670E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.460796422991E+03  energy without entropy=  -0.460530723646E+03


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




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1404: real time    1.1406
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2835

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1324138E-06  (-0.3348799E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620699 magnetization 

  free energy =  -0.460796423123E+03  energy without entropy=  -0.460530721212E+03


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




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


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.41286  -631.17163  -626.20841     0.51616    -0.38207    -1.54726
  Hartree     4.43820     4.53491     4.01233     0.12170    -0.13090    -0.52577
  E(xc)    -439.45755  -439.54915  -439.54678    -0.00074    -0.04058    -0.00352
  Local      22.65013    23.41689    24.45778    -0.44675    -0.71420     1.34371
  n-local   376.93740   376.93740   376.93740     0.00000     0.00000     0.00000
  augment    17.15542    17.15542    17.15542     0.00000     0.00000     0.00000
  Kinetic   618.83910   622.94920   622.57432    -0.06220     0.83134     0.20608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23834     6.36154    11.47056     0.12817    -0.43640    -0.52677
  in kB       2.58684     1.99752     3.60175     0.04025    -0.13703    -0.16541
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.16 kB
  total pressure  =      5.89 kB
  Total+kin.     5.906       5.412       6.350       0.245       0.069       0.036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79642312 eV

  energy  without entropy=     -460.53072121  energy(sigma->0) =     -460.66357217
 
 d Force =-0.6442022E-01[-0.949E-01,-0.340E-01]  d Energy =-0.6443556E-01 0.153E-04
 d Force =-0.4118475E-01[-0.104E+00, 0.220E-01]  d Ewald  =-0.4121568E-01 0.309E-04


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


    POTLOK:  cpu time    0.1433: real time    0.1939


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.796423  see above
  kinetic energy EKIN   =        14.857692
  kin. lattice  EKIN_LAT=         0.000000  (temperature  461.62 K)
  nose potential ES     =       -15.566877
  nose kinetic   EPS    =         0.138660
  ---------------------------------------------------
  total energy   ETOTAL =      -461.366948 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3780: real time    0.5490
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        804.80        795.47

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
     LOOP+:  cpu time    6.2832: real time    6.6183


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5364: real time    1.5366
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7119: real time    1.7483

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.9068848E-01  (-0.1494188E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0623921 magnetization 

  free energy =  -0.460705734514E+03  energy without entropy=  -0.460440339484E+03


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




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1182
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0813: real time    1.0815
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2762: real time    1.2934

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1314979E-04  (-0.1315475E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0624369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859

  free energy =  -0.460705747664E+03  energy without entropy=  -0.460440352118E+03


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




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1090
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0765: real time    1.0767
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2008: real time    1.2148

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.1043700E-06  (-0.2637073E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0624369 magnetization 

  free energy =  -0.460705747769E+03  energy without entropy=  -0.460440352642E+03


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




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


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2932: real time    0.2936
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.38610  -631.07221  -626.23717     0.44976    -0.46141    -1.58647
  Hartree     4.46076     4.48180     4.05004     0.10703    -0.07985    -0.50944
  E(xc)    -439.47467  -439.56143  -439.56249    -0.00032    -0.03977    -0.00491
  Local      22.53885    23.50404    24.35755    -0.38537    -0.85969     1.26294
  n-local   377.00591   377.00591   377.00591     0.00000     0.00000     0.00000
  augment    17.15845    17.15845    17.15845     0.00000     0.00000     0.00000
  Kinetic   618.88458   622.89274   622.74725    -0.05267     0.79876     0.20957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.27628     6.49781    11.60806     0.11843    -0.64195    -0.62832
  in kB       2.59875     2.04031     3.64492     0.03719    -0.20157    -0.19729
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.06 kB
  total pressure  =      5.82 kB
  Total+kin.     5.824       5.346       6.299       0.233       0.006      -0.001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70574777 eV

  energy  without entropy=     -460.44035264  energy(sigma->0) =     -460.57305021
 
 d Force =-0.9064283E-01[-0.120E+00,-0.614E-01]  d Energy =-0.9067535E-01 0.325E-04
 d Force =-0.9739479E-01[-0.158E+00,-0.365E-01]  d Ewald  =-0.9742349E-01 0.287E-04


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


    POTLOK:  cpu time    0.1429: real time    0.1927


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.705748  see above
  kinetic energy EKIN   =        14.288624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.94 K)
  nose potential ES     =       -15.246619
  nose kinetic   EPS    =         0.300630
  ---------------------------------------------------
  total energy   ETOTAL =      -461.363113 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3788: real time    0.5720
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        804.49        795.82

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
     LOOP+:  cpu time    6.1813: real time    6.5309


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5619: real time    1.5621
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7361: real time    1.7768

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1123470E+00  (-0.1407078E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628301 magnetization 

  free energy =  -0.460593400667E+03  energy without entropy=  -0.460328342470E+03


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




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0839: real time    1.0841
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.2940

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1596260E-04  (-0.1595213E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7292
  0.7292

  free energy =  -0.460593416630E+03  energy without entropy=  -0.460328360794E+03


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




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1073: real time    1.1075
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2361: real time    1.2517

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1061162E-06  (-0.3273825E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628936 magnetization 

  free energy =  -0.460593416736E+03  energy without entropy=  -0.460328358122E+03


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




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


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2928: real time    0.2932
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.34645  -630.95287  -626.25034     0.37748    -0.53750    -1.62078
  Hartree     4.49223     4.44086     4.09146     0.08883    -0.03298    -0.49026
  E(xc)    -439.49793  -439.57803  -439.58079     0.00012    -0.03874    -0.00636
  Local      22.40356    23.55401    24.23783    -0.31417    -0.98646     1.17381
  n-local   377.10230   377.10230   377.10230     0.00000     0.00000     0.00000
  augment    17.16222    17.16222    17.16222     0.00000     0.00000     0.00000
  Kinetic   618.94859   622.85481   622.92967    -0.04056     0.76550     0.21226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35302     6.67181    11.78086     0.11169    -0.83018    -0.73132
  in kB       2.62284     2.09495     3.69918     0.03507    -0.26068    -0.22964
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.92 kB
  total pressure  =      5.73 kB
  Total+kin.     5.711       5.248       6.227       0.219      -0.056      -0.040


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59341674 eV

  energy  without entropy=     -460.32835812  energy(sigma->0) =     -460.46088743
 
 d Force =-0.1123946E+00[-0.140E+00,-0.848E-01]  d Energy =-0.1123310E+00-0.635E-04
 d Force =-0.1457884E+00[-0.204E+00,-0.880E-01]  d Ewald  =-0.1458142E+00 0.258E-04


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


    POTLOK:  cpu time    0.1424: real time    0.2367


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.593417  see above
  kinetic energy EKIN   =        13.555966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.18 K)
  nose potential ES     =       -14.812196
  nose kinetic   EPS    =         0.491114
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358532 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3768: real time    0.6715
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        803.75        796.29

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.983
     LOOP+:  cpu time    6.2358: real time    6.7443


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5822: real time    1.5825
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7567: real time    1.7962

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1288155E+00  (-0.1339561E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633357 magnetization 

  free energy =  -0.460464601161E+03  energy without entropy=  -0.460199914527E+03


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




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2657: real time    1.2850

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1773898E-04  (-0.1770637E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0634255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068

  free energy =  -0.460464618900E+03  energy without entropy=  -0.460199931457E+03


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




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1066: real time    1.1068
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2340: real time    1.2498

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1280246E-06  (-0.3200815E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0634255 magnetization 

  free energy =  -0.460464619028E+03  energy without entropy=  -0.460199931712E+03


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




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


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2929: real time    0.2933
    FORHAR:  cpu time    0.2258: real time    0.2259
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.29742  -630.81801  -626.24978     0.30044    -0.61019    -1.64968
  Hartree     4.52820     4.41360     4.13700     0.06748     0.00950    -0.46867
  E(xc)    -439.52515  -439.59850  -439.60171     0.00057    -0.03757    -0.00780
  Local      22.25354    23.56851    24.10172    -0.23480    -1.09388     1.07820
  n-local   377.21263   377.21263   377.21263     0.00000     0.00000     0.00000
  augment    17.16660    17.16660    17.16660     0.00000     0.00000     0.00000
  Kinetic   619.02772   622.83472   623.11520    -0.02631     0.73279     0.21429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45465     6.86806    11.97018     0.10738    -0.99935    -0.83366
  in kB       2.65475     2.15657     3.75863     0.03372    -0.31380    -0.26177
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.76 kB
  total pressure  =      5.61 kB
  Total+kin.     5.574       5.126       6.136       0.202      -0.117      -0.081


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46461903 eV

  energy  without entropy=     -460.19993171  energy(sigma->0) =     -460.33227537
 
 d Force =-0.1288228E+00[-0.155E+00,-0.103E+00]  d Energy =-0.1287977E+00-0.251E-04
 d Force =-0.1844273E+00[-0.239E+00,-0.130E+00]  d Ewald  =-0.1844497E+00 0.224E-04


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


    POTLOK:  cpu time    0.1431: real time    0.1987


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.464619  see above
  kinetic energy EKIN   =        12.712200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.96 K)
  nose potential ES     =       -14.281628
  nose kinetic   EPS    =         0.680539
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353508 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3773: real time    0.5541
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        804.57        796.37

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
     LOOP+:  cpu time    6.2434: real time    6.5961


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5342: real time    1.5343
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7090: real time    1.7469

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1395998E+00  (-0.1152076E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0639062 magnetization 

  free energy =  -0.460325019086E+03  energy without entropy=  -0.460060743571E+03


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




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0701: real time    1.0705
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1130389E-04  (-0.1130022E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6677
  0.6677

  free energy =  -0.460325030390E+03  energy without entropy=  -0.460060754386E+03


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




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0824: real time    1.0826
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2038: real time    1.2245

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4187541E-07  (-0.2318237E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640141 magnetization 

  free energy =  -0.460325030432E+03  energy without entropy=  -0.460060753470E+03


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




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


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.24294  -630.67224  -626.23776     0.21981    -0.67942    -1.67286
  Hartree     4.56915     4.39553     4.18378     0.04360     0.04741    -0.44534
  E(xc)    -439.55451  -439.62167  -439.62527     0.00102    -0.03630    -0.00913
  Local      22.09317    23.55604    23.95600    -0.14886    -1.18170     0.97831
  n-local   377.32586   377.32586   377.32586     0.00000     0.00000     0.00000
  augment    17.17142    17.17142    17.17142     0.00000     0.00000     0.00000
  Kinetic   619.11817   622.82961   623.29864    -0.01061     0.70092     0.21596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56882     7.07306    12.16118     0.10495    -1.14908    -0.93306
  in kB       2.69061     2.22094     3.81860     0.03296    -0.36081    -0.29298
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.57 kB
  total pressure  =      5.48 kB
  Total+kin.     5.420       4.987       6.033       0.184      -0.175      -0.122


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.32503043 eV

  energy  without entropy=     -460.06075347  energy(sigma->0) =     -460.19289195
 
 d Force =-0.1395651E+00[-0.163E+00,-0.116E+00]  d Energy =-0.1395886E+00 0.235E-04
 d Force =-0.2122397E+00[-0.262E+00,-0.162E+00]  d Ewald  =-0.2122588E+00 0.191E-04


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


    POTLOK:  cpu time    0.1425: real time    0.2010


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.325030  see above
  kinetic energy EKIN   =        11.810069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.93 K)
  nose potential ES     =       -13.675682
  nose kinetic   EPS    =         0.842256
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348387 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3773: real time    0.5675
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        804.49        796.76

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.975
     LOOP+:  cpu time    6.1496: real time    6.5236


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5504: real time    1.5506
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7249: real time    1.7641

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1445427E+00  (-0.1040420E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0645141 magnetization 

  free energy =  -0.460180487708E+03  energy without entropy=  -0.459916664181E+03


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




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0674: real time    1.0676
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1015586E-04  (-0.1020037E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7027
  0.7027

  free energy =  -0.460180497864E+03  energy without entropy=  -0.459916672561E+03


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




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9856: real time    0.9859
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1110: real time    1.1282

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.2977504E-07  (-0.2091399E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646229 magnetization 

  free energy =  -0.460180497894E+03  energy without entropy=  -0.459916673126E+03


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




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


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2151: real time    0.2151
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2929: real time    0.2932
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.18707  -630.52005  -626.21681     0.13673    -0.74520    -1.69017
  Hartree     4.61077     4.38791     4.23160     0.01768     0.08065    -0.42087
  E(xc)    -439.58478  -439.64602  -439.65120     0.00142    -0.03495    -0.01027
  Local      21.93167    23.51933    23.80485    -0.05812    -1.25021     0.87628
  n-local   377.44909   377.44909   377.44909     0.00000     0.00000     0.00000
  augment    17.17635    17.17635    17.17635     0.00000     0.00000     0.00000
  Kinetic   619.21651   622.83688   623.47408     0.00620     0.67078     0.21720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70104     7.29200    12.35647     0.10390    -1.27893    -1.02782
  in kB       2.73212     2.28968     3.87993     0.03262    -0.40158    -0.32274
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.38 kB
  total pressure  =      5.35 kB
  Total+kin.     5.263       4.846       5.927       0.166      -0.229      -0.162


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.18049789 eV

  energy  without entropy=     -459.91667313  energy(sigma->0) =     -460.04858551
 
 d Force =-0.1445448E+00[-0.166E+00,-0.123E+00]  d Energy =-0.1445325E+00-0.122E-04
 d Force =-0.2290026E+00[-0.275E+00,-0.183E+00]  d Ewald  =-0.2290179E+00 0.154E-04


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


    POTLOK:  cpu time    0.1426: real time    0.1976


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


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.180498  see above
  kinetic energy EKIN   =        10.897133
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.57 K)
  nose potential ES     =       -13.016584
  nose kinetic   EPS    =         0.956464
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343486 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3777: real time    0.5393
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        803.87        796.80

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.972
     LOOP+:  cpu time    6.0686: real time    6.4164


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5831: real time    1.5833
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7579: real time    1.7952

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1441364E+00  (-0.1011452E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0651134 magnetization 

  free energy =  -0.460036361444E+03  energy without entropy=  -0.459773029611E+03


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




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1414873E-04  (-0.1414422E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7418
  0.7418

  free energy =  -0.460036375592E+03  energy without entropy=  -0.459773043881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1080
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0272: real time    1.0274
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1508: real time    1.1650

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.5126003E-07  (-0.2569409E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652284 magnetization 

  free energy =  -0.460036375644E+03  energy without entropy=  -0.459773043659E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2157: real time    0.2158
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.13370  -630.36559  -626.18947     0.05227    -0.80759    -1.70155
  Hartree     4.65417     4.38560     4.27798    -0.00965     0.10928    -0.39577
  E(xc)    -439.61486  -439.67000  -439.67891     0.00179    -0.03350    -0.01125
  Local      21.77222    23.46779    23.65454     0.03586    -1.30006     0.77405
  n-local   377.56643   377.56643   377.56643     0.00000     0.00000     0.00000
  augment    17.18124    17.18124    17.18124     0.00000     0.00000     0.00000
  Kinetic   619.31918   622.85309   623.63741     0.02362     0.64224     0.21817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83318     7.50707    12.53772     0.10389    -1.38963    -1.11636
  in kB       2.77361     2.35722     3.93684     0.03262    -0.43634    -0.35054
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.21 kB
  Total+kin.     5.106       4.706       5.820       0.148      -0.279      -0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.03637564 eV

  energy  without entropy=     -459.77304366  energy(sigma->0) =     -459.90470965
 
 d Force =-0.1441098E+00[-0.164E+00,-0.124E+00]  d Energy =-0.1441223E+00 0.125E-04
 d Force =-0.2351534E+00[-0.277E+00,-0.193E+00]  d Ewald  =-0.2351655E+00 0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.036376  see above
  kinetic energy EKIN   =        10.012252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.08 K)
  nose potential ES     =       -12.326844
  nose kinetic   EPS    =         1.012111
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338856 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3735: real time    0.5434
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        804.30        796.91

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.970
     LOOP+:  cpu time    6.1417: real time    6.4840


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5406: real time    1.5409
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7154: real time    1.7550

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1388264E+00  (-0.8138826E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0657003 magnetization 

  free energy =  -0.459897549153E+03  energy without entropy=  -0.459634754454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0668: real time    1.0670
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2569: real time    1.2732

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7674050E-05  (-0.7690265E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0658101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  0.7720

  free energy =  -0.459897556827E+03  energy without entropy=  -0.459634758302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9924: real time    0.9926
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1185: real time    1.1346

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2388788E-08  (-0.1571670E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0658101 magnetization 

  free energy =  -0.459897556829E+03  energy without entropy=  -0.459634759613E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2921: real time    0.2925
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.08642  -630.21254  -626.15819    -0.03263    -0.86669    -1.70709
  Hartree     4.69449     4.39042     4.32293    -0.03801     0.13341    -0.37041
  E(xc)    -439.64351  -439.69243  -439.70737     0.00212    -0.03196    -0.01214
  Local      21.62373    23.40341    23.50847     0.13158    -1.33225     0.67328
  n-local   377.68343   377.68343   377.68343     0.00000     0.00000     0.00000
  augment    17.18591    17.18591    17.18591     0.00000     0.00000     0.00000
  Kinetic   619.42347   622.87501   623.78447     0.04150     0.61607     0.21850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96961     7.72172    12.70815     0.10456    -1.48142    -1.19787
  in kB       2.81645     2.42462     3.99035     0.03283    -0.46517    -0.37613
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.08 kB
  Total+kin.     4.959       4.576       5.720       0.131      -0.325      -0.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.89755683 eV

  energy  without entropy=     -459.63475961  energy(sigma->0) =     -459.76615822
 
 d Force =-0.1388390E+00[-0.157E+00,-0.121E+00]  d Energy =-0.1388188E+00-0.202E-04
 d Force =-0.2316109E+00[-0.270E+00,-0.193E+00]  d Ewald  =-0.2316202E+00 0.931E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.897557  see above
  kinetic energy EKIN   =         9.184340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.35 K)
  nose potential ES     =       -11.628295
  nose kinetic   EPS    =         1.006928
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334584 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5550
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        804.45        796.64

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.970
     LOOP+:  cpu time    6.0788: real time    6.4286


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.5509: real time    1.5510
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7259: real time    1.7641

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1293953E+00  (-0.7429491E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0662491 magnetization 

  free energy =  -0.459768161569E+03  energy without entropy=  -0.459505938218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0729: real time    1.0731
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2806

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7845464E-05  (-0.7843013E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0663530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  0.7553

  free energy =  -0.459768169414E+03  energy without entropy=  -0.459505945769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9180: real time    0.9189
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0328: real time    1.0693

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1370745E-07  (-0.1518456E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0663530 magnetization 

  free energy =  -0.459768169428E+03  energy without entropy=  -0.459505945014E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.04836  -630.06404  -626.12516    -0.11718    -0.92264    -1.70690
  Hartree     4.73379     4.39667     4.36429    -0.06692     0.15339    -0.34520
  E(xc)    -439.66948  -439.71257  -439.73535     0.00243    -0.03030    -0.01301
  Local      21.48722    23.33569    23.37160     0.22783    -1.34807     0.57542
  n-local   377.78616   377.78616   377.78616     0.00000     0.00000     0.00000
  augment    17.19029    17.19029    17.19029     0.00000     0.00000     0.00000
  Kinetic   619.52650   622.89900   623.91317     0.05938     0.59202     0.21830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.09464     7.91971    12.85351     0.10554    -1.55559    -1.27139
  in kB       2.85571     2.48679     4.03600     0.03314    -0.48845    -0.39922
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.97 kB
  Total+kin.     4.821       4.456       5.625       0.114      -0.365      -0.271


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.76816943 eV

  energy  without entropy=     -459.50594501  energy(sigma->0) =     -459.63705722
 
 d Force =-0.1293826E+00[-0.146E+00,-0.113E+00]  d Energy =-0.1293874E+00 0.479E-05
 d Force =-0.2195914E+00[-0.254E+00,-0.185E+00]  d Ewald  =-0.2195981E+00 0.671E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1973


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.768169  see above
  kinetic energy EKIN   =         8.432848
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.00 K)
  nose potential ES     =       -10.941379
  nose kinetic   EPS    =         0.946107
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330593 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3770: real time    0.5448
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        805.31        796.76

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.970
     LOOP+:  cpu time    6.0046: real time    6.3654


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1227
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5166: real time    1.5169
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6910: real time    1.7331

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1165050E+00  (-0.6335267E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0667510 magnetization 

  free energy =  -0.459651664405E+03  energy without entropy=  -0.459390044082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2655

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5839206E-05  (-0.5842121E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0668448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  0.7690

  free energy =  -0.459651670244E+03  energy without entropy=  -0.459390049980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1099
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8651: real time    0.8653
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9904: real time    1.0044

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2155866E-07  (-0.1068550E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0668448 magnetization 

  free energy =  -0.459651670222E+03  energy without entropy=  -0.459390049917E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2933: real time    0.2940
    FORHAR:  cpu time    0.2259: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.02215  -629.92266  -626.09230    -0.20072    -0.97555    -1.70115
  Hartree     4.76735     4.40695     4.40222    -0.09596     0.16949    -0.32054
  E(xc)    -439.69184  -439.73012  -439.76138     0.00271    -0.02853    -0.01386
  Local      21.37015    23.26498    23.24634     0.32325    -1.34878     0.48197
  n-local   377.88258   377.88258   377.88258     0.00000     0.00000     0.00000
  augment    17.19427    17.19427    17.19427     0.00000     0.00000     0.00000
  Kinetic   619.62636   622.92250   624.02083     0.07726     0.57044     0.21712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.21523     8.10702    12.98107     0.10654    -1.61294    -1.33646
  in kB       2.89358     2.54560     4.07605     0.03345    -0.50646    -0.41965
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.69 kB
  total pressure  =      4.86 kB
  Total+kin.     4.700       4.352       5.542       0.099      -0.400      -0.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.65167022 eV

  energy  without entropy=     -459.39004992  energy(sigma->0) =     -459.52086007
 
 d Force =-0.1164899E+00[-0.131E+00,-0.102E+00]  d Energy =-0.1164992E+00 0.926E-05
 d Force =-0.2004334E+00[-0.232E+00,-0.169E+00]  d Ewald  =-0.2004380E+00 0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.1967


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.651670  see above
  kinetic energy EKIN   =         7.769154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.38 K)
  nose potential ES     =       -10.284661
  nose kinetic   EPS    =         0.840296
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326881 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3777: real time    0.5458
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        804.53        796.72

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.970
     LOOP+:  cpu time    5.9122: real time    6.2487


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4961: real time    1.4964
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6712: real time    1.7121

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1007810E+00  (-0.6070224E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0671848 magnetization 

  free energy =  -0.459550889209E+03  energy without entropy=  -0.459289895731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0612: real time    1.0614
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4957005E-05  (-0.4950870E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0672669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364

  free energy =  -0.459550894166E+03  energy without entropy=  -0.459289902768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8866: real time    0.8868
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0148: real time    1.0339

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.3029254E-07  (-0.1016547E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0672669 magnetization 

  free energy =  -0.459550894135E+03  energy without entropy=  -0.459289901593E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2149: real time    0.2150
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2257: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.00997  -629.79042  -626.06127    -0.28272    -1.02557    -1.69006
  Hartree     4.79786     4.41638     4.43488    -0.12488     0.18190    -0.29683
  E(xc)    -439.71006  -439.74496  -439.78411     0.00294    -0.02669    -0.01468
  Local      21.27160    23.19920    23.13630     0.41709    -1.33553     0.39409
  n-local   377.96049   377.96049   377.96049     0.00000     0.00000     0.00000
  augment    17.19770    17.19770    17.19770     0.00000     0.00000     0.00000
  Kinetic   619.72119   622.94213   624.10678     0.09481     0.55105     0.21506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31732     8.26901    13.07928     0.10723    -1.65484    -1.39242
  in kB       2.92563     2.59647     4.10689     0.03367    -0.51962    -0.43722
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.77 kB
  Total+kin.     4.591       4.261       5.467       0.084      -0.430      -0.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.55089414 eV

  energy  without entropy=     -459.28990159  energy(sigma->0) =     -459.42039786
 
 d Force =-0.1008051E+00[-0.114E+00,-0.873E-01]  d Energy =-0.1007761E+00-0.290E-04
 d Force =-0.1754513E+00[-0.205E+00,-0.146E+00]  d Ewald  =-0.1754541E+00 0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.550894  see above
  kinetic energy EKIN   =         7.198523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.65 K)
  nose potential ES     =        -9.674542
  nose kinetic   EPS    =         0.703425
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323488 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3777: real time    0.5504
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6406.02 KBytes
  max/ min on nodes  :        804.06        796.88

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.972
     LOOP+:  cpu time    5.9239: real time    6.2713


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5784: real time    1.5786
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7532: real time    1.7903

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.8293300E-01  (-0.5766040E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0675394 magnetization 

  free energy =  -0.459467961164E+03  energy without entropy=  -0.459207612810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2765

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5286795E-05  (-0.5296367E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0676103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264

  free energy =  -0.459467966451E+03  energy without entropy=  -0.459207616690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8755: real time    0.8757
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0012: real time    1.0178

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1583658E-07  (-0.1033901E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0676103 magnetization 

  free energy =  -0.459467966435E+03  energy without entropy=  -0.459207617439E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2258: real time    0.2259
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.01353  -629.66886  -626.03338    -0.36280    -1.07281    -1.67383
  Hartree     4.82151     4.42682     4.46264    -0.15340     0.19097    -0.27433
  E(xc)    -439.72392  -439.75715  -439.80234     0.00310    -0.02480    -0.01542
  Local      21.19707    23.13852    23.04264     0.50846    -1.30961     0.31281
  n-local   378.03404   378.03404   378.03404     0.00000     0.00000     0.00000
  augment    17.20053    17.20053    17.20053     0.00000     0.00000     0.00000
  Kinetic   619.80960   622.95601   624.16974     0.11207     0.53408     0.21165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41380     8.41841    13.16239     0.10744    -1.68217    -1.43912
  in kB       2.95593     2.64338     4.13298     0.03374    -0.52820    -0.45188
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.45 kB
  total pressure  =      4.70 kB
  Total+kin.     4.500       4.187       5.406       0.070      -0.455      -0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.46796643 eV

  energy  without entropy=     -459.20761744  energy(sigma->0) =     -459.33779194
 
 d Force =-0.8292855E-01[-0.954E-01,-0.705E-01]  d Energy =-0.8292770E-01-0.852E-06
 d Force =-0.1458837E+00[-0.173E+00,-0.119E+00]  d Ewald  =-0.1458850E+00 0.137E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1946


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.467966  see above
  kinetic energy EKIN   =         6.721972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  208.85 K)
  nose potential ES     =        -9.125124
  nose kinetic   EPS    =         0.550746
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320371 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3771: real time    0.5552
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6406.29 KBytes
  max/ min on nodes  :        804.38        796.72

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.974
     LOOP+:  cpu time    5.9974: real time    6.3433


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5541: real time    1.5543
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7288: real time    1.7687

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6348829E-01  (-0.5351339E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0678069 magnetization 

  free energy =  -0.459404478157E+03  energy without entropy=  -0.459144780753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1103
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0616: real time    1.0618
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5991508E-05  (-0.5981149E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0678660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7034
  0.7034

  free energy =  -0.459404484148E+03  energy without entropy=  -0.459144786084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8789: real time    0.8791
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0087: real time    1.0245

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1515991E-07  (-0.1006405E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0678660 magnetization 

  free energy =  -0.459404484164E+03  energy without entropy=  -0.459144786193E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2257: real time    0.2261
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.03415  -629.55912  -626.00967    -0.44064    -1.11736    -1.65268
  Hartree     4.84043     4.43469     4.48447    -0.18133     0.19698    -0.25314
  E(xc)    -439.73346  -439.76672  -439.81530     0.00321    -0.02288    -0.01605
  Local      21.14532    23.08856    22.96736     0.59684    -1.27218     0.23874
  n-local   378.08393   378.08393   378.08393     0.00000     0.00000     0.00000
  augment    17.20266    17.20266    17.20266     0.00000     0.00000     0.00000
  Kinetic   619.89056   622.96172   624.20995     0.12882     0.51928     0.20683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48380     8.53423    13.21190     0.10689    -1.69616    -1.47631
  in kB       2.97791     2.67974     4.14853     0.03356    -0.53259    -0.46356
  external pressure =        3.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.36 kB
  total pressure  =      4.63 kB
  Total+kin.     4.421       4.124       5.352       0.058      -0.476      -0.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.40448416 eV

  energy  without entropy=     -459.14478619  energy(sigma->0) =     -459.27463518
 
 d Force =-0.6347339E-01[-0.751E-01,-0.519E-01]  d Energy =-0.6348227E-01 0.888E-05
 d Force =-0.1128416E+00[-0.138E+00,-0.877E-01]  d Ewald  =-0.1128419E+00 0.233E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1926


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.404484  see above
  kinetic energy EKIN   =         6.337826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  196.91 K)
  nose potential ES     =        -8.648185
  nose kinetic   EPS    =         0.397237
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317607 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5464
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6407.85 KBytes
  max/ min on nodes  :        804.45        796.91

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.977
     LOOP+:  cpu time    5.9688: real time    6.3035


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.3731: real time    1.3734
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5476: real time    1.5846

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.4296585E-01  (-0.4334846E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0679839 magnetization 

  free energy =  -0.459361518297E+03  energy without entropy=  -0.459102470664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0372: real time    1.0377
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2263: real time    1.2449

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3059002E-05  (-0.3051540E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0680317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7358
  0.7358

  free energy =  -0.459361521356E+03  energy without entropy=  -0.459102473186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8061: real time    0.8063
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9336: real time    0.9510

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1281205E-07  (-0.6189267E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0680317 magnetization 

  free energy =  -0.459361521343E+03  energy without entropy=  -0.459102473781E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.07275  -629.46197  -625.99092    -0.51605    -1.15931    -1.62681
  Hartree     4.85166     4.44176     4.50070    -0.20852     0.20027    -0.23354
  E(xc)    -439.73879  -439.77370  -439.82262     0.00327    -0.02095    -0.01656
  Local      21.12009    23.04878    22.91099     0.68163    -1.22442     0.17272
  n-local   378.11940   378.11940   378.11940     0.00000     0.00000     0.00000
  augment    17.20405    17.20405    17.20405     0.00000     0.00000     0.00000
  Kinetic   619.96313   622.95808   624.22710     0.14511     0.50676     0.20025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53529     8.62491    13.23721     0.10544    -1.69764    -1.50395
  in kB       2.99408     2.70822     4.15648     0.03311    -0.53306    -0.47224
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.29 kB
  total pressure  =      4.58 kB
  Total+kin.     4.354       4.073       5.309       0.045      -0.492      -0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.36152134 eV

  energy  without entropy=     -459.10247378  energy(sigma->0) =     -459.23199756
 
 d Force =-0.4296045E-01[-0.539E-01,-0.320E-01]  d Energy =-0.4296282E-01 0.237E-05
 d Force =-0.7729053E-01[-0.101E+00,-0.535E-01]  d Ewald  =-0.7728963E-01-0.900E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.361521  see above
  kinetic energy EKIN   =         6.043038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  187.75 K)
  nose potential ES     =        -8.253221
  nose kinetic   EPS    =         0.256420
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315285 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3737: real time    0.5560
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6406.91 KBytes
  max/ min on nodes  :        804.41        796.84

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.980
     LOOP+:  cpu time    5.6801: real time    6.0368


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5211: real time    1.5214
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6954: real time    1.7388

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2177780E-01  (-0.4662294E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0680660 magnetization 

  free energy =  -0.459339743557E+03  energy without entropy=  -0.459081333474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2655

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3689110E-05  (-0.3681562E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0681041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  0.7797

  free energy =  -0.459339747246E+03  energy without entropy=  -0.459081338859E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8282: real time    0.8286
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9546: real time    0.9703

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2055458E-08  (-0.6564117E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0681041 magnetization 

  free energy =  -0.459339747244E+03  energy without entropy=  -0.459081338266E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.13000  -629.37788  -625.97770    -0.58884    -1.19868    -1.59643
  Hartree     4.85787     4.44503     4.51034    -0.23484     0.20098    -0.21568
  E(xc)    -439.74005  -439.77805  -439.82437     0.00331    -0.01902    -0.01692
  Local      21.11878    23.02331    22.87512     0.76244    -1.16715     0.11531
  n-local   378.13063   378.13063   378.13063     0.00000     0.00000     0.00000
  augment    17.20468    17.20468    17.20468     0.00000     0.00000     0.00000
  Kinetic   620.02717   622.94364   624.22156     0.16081     0.49630     0.19186
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.55759     8.67987    13.22877     0.10288    -1.68757    -1.52187
  in kB       3.00108     2.72547     4.15383     0.03230    -0.52990    -0.47787
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.24 kB
  total pressure  =      4.53 kB
  Total+kin.     4.297       4.031       5.272       0.034      -0.505      -0.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.33974724 eV

  energy  without entropy=     -459.08133827  energy(sigma->0) =     -459.21054275
 
 d Force =-0.2176277E-01[-0.323E-01,-0.113E-01]  d Energy =-0.2177410E-01 0.113E-04
 d Force =-0.4006031E-01[-0.628E-01,-0.173E-01]  d Ewald  =-0.4005875E-01-0.156E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.339747  see above
  kinetic energy EKIN   =         5.834230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  181.27 K)
  nose potential ES     =        -7.947514
  nose kinetic   EPS    =         0.139560
  ---------------------------------------------------
  total energy   ETOTAL =      -461.313472 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3784: real time    0.6023
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6406.17 KBytes
  max/ min on nodes  :        803.67        796.80

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.984
     LOOP+:  cpu time    5.8727: real time    6.2822


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9250: real time    0.9252
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.0997: real time    1.1348

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.2586794E-03  (-0.4538803E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0680560 magnetization 

  free energy =  -0.459339488567E+03  energy without entropy=  -0.459081698218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1191: real time    1.1193
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3077: real time    1.3227

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1356024E-05  (-0.1335903E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0680824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  0.7367

  free energy =  -0.459339489923E+03  energy without entropy=  -0.459081699059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1219
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8176: real time    0.8181
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9445: real time    0.9689

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2622482E-07  (-0.3203785E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0680824 magnetization 

  free energy =  -0.459339489897E+03  energy without entropy=  -0.459081699647E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2929: real time    0.2932
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.20624  -629.30708  -625.97038    -0.65892    -1.23548    -1.56173
  Hartree     4.85587     4.44660     4.51420    -0.26017     0.19942    -0.19976
  E(xc)    -439.73734  -439.77963  -439.82092     0.00332    -0.01712    -0.01710
  Local      21.14472    23.01052    22.85938     0.83883    -1.10143     0.06722
  n-local   378.12449   378.12449   378.12449     0.00000     0.00000     0.00000
  augment    17.20453    17.20453    17.20453     0.00000     0.00000     0.00000
  Kinetic   620.08213   622.91803   624.19337     0.17601     0.48802     0.18130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.55667     8.70597    13.19319     0.09907    -1.66658    -1.53006
  in kB       3.00079     2.73367     4.14266     0.03111    -0.52331    -0.48044
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.20 kB
  total pressure  =      4.50 kB
  Total+kin.     4.249       3.999       5.244       0.022      -0.514      -0.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.33948990 eV

  energy  without entropy=     -459.08169965  energy(sigma->0) =     -459.21059477
 
 d Force =-0.2445067E-03[-0.105E-01, 0.100E-01]  d Energy =-0.2573476E-03 0.128E-04
 d Force =-0.1873403E-02[-0.240E-01, 0.203E-01]  d Ewald  =-0.1871166E-02-0.224E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.339490  see above
  kinetic energy EKIN   =         5.708308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  177.35 K)
  nose potential ES     =        -7.736225
  nose kinetic   EPS    =         0.055158
  ---------------------------------------------------
  total energy   ETOTAL =      -461.312249 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3744: real time    0.6299
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6408.01 KBytes
  max/ min on nodes  :        803.79        796.95

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.988
     LOOP+:  cpu time    5.3196: real time    5.7652


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8220: real time    0.8222
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.9970: real time    1.0364

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.2126725E-01  (-0.4698607E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0679502 magnetization 

  free energy =  -0.459360757173E+03  energy without entropy=  -0.459103556300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1743: real time    1.1749
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3503: real time    1.3814

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1126009E-05  (-0.1113602E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0679651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7483
  0.7483

  free energy =  -0.459360758299E+03  energy without entropy=  -0.459103557059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.7990: real time    0.7991
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9267: real time    0.9417

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.1817216E-07  (-0.2596410E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0679651 magnetization 

  free energy =  -0.459360758281E+03  energy without entropy=  -0.459103557023E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.30160  -629.24962  -625.96913    -0.72619    -1.26968    -1.52291
  Hartree     4.84878     4.44375     4.51130    -0.28445     0.19574    -0.18593
  E(xc)    -439.73074  -439.77813  -439.81275     0.00330    -0.01524    -0.01710
  Local      21.19429    23.01374    22.86492     0.91056    -1.02798     0.02899
  n-local   378.10583   378.10583   378.10583     0.00000     0.00000     0.00000
  augment    17.20360    17.20360    17.20360     0.00000     0.00000     0.00000
  Kinetic   620.12821   622.88024   624.14347     0.19057     0.48180     0.16860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53689     8.70791    13.13574     0.09378    -1.63536    -1.52835
  in kB       2.99458     2.73428     4.12462     0.02945    -0.51350    -0.47990
  external pressure =        3.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.19 kB
  total pressure  =      4.47 kB
  Total+kin.     4.212       3.978       5.225       0.010      -0.520      -0.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.36075828 eV

  energy  without entropy=     -459.10355702  energy(sigma->0) =     -459.23215765
 
 d Force = 0.2125905E-01[ 0.111E-01, 0.315E-01]  d Energy = 0.2126838E-01-0.933E-05
 d Force = 0.3664385E-01[ 0.148E-01, 0.585E-01]  d Ewald  = 0.3664671E-01-0.287E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.1921


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.360758  see above
  kinetic energy EKIN   =         5.662854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  175.94 K)
  nose potential ES     =        -7.622461
  nose kinetic   EPS    =         0.008670
  ---------------------------------------------------
  total energy   ETOTAL =      -461.311695 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3778: real time    0.5803
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6408.16 KBytes
  max/ min on nodes  :        804.49        796.05

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.992
     LOOP+:  cpu time    5.2494: real time    5.6276


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8981: real time    0.8983
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.0724: real time    1.1103

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4253497E-01  (-0.4901898E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0677508 magnetization 

  free energy =  -0.459403293265E+03  energy without entropy=  -0.459146644454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0831: real time    1.0835
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2753: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1081549E-05  (-0.1067697E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0677529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  0.7659

  free energy =  -0.459403294346E+03  energy without entropy=  -0.459146644654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1047
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.7834: real time    0.7836
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.8991: real time    0.9167

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.1045055E-07  (-0.2561409E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0677529 magnetization 

  free energy =  -0.459403294336E+03  energy without entropy=  -0.459146645375E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.41593  -629.20535  -625.97398    -0.79056    -1.30120    -1.48017
  Hartree     4.83385     4.43833     4.50259    -0.30759     0.19021    -0.17433
  E(xc)    -439.72044  -439.77323  -439.80034     0.00321    -0.01341    -0.01692
  Local      21.26987    23.03109    22.89080     0.97727    -0.94769     0.00120
  n-local   378.06517   378.06517   378.06517     0.00000     0.00000     0.00000
  augment    17.20190    17.20190    17.20190     0.00000     0.00000     0.00000
  Kinetic   620.16522   622.83036   624.07226     0.20458     0.47774     0.15342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48814     8.67677    13.04690     0.08691    -1.59434    -1.51680
  in kB       2.97927     2.72450     4.09672     0.02729    -0.50062    -0.47628
  external pressure =        3.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.19 kB
  total pressure  =      4.45 kB
  Total+kin.     4.182       3.964       5.212      -0.001      -0.523      -0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.40329434 eV

  energy  without entropy=     -459.14664537  energy(sigma->0) =     -459.27496986
 
 d Force = 0.4251351E-01[ 0.322E-01, 0.528E-01]  d Energy = 0.4253605E-01-0.225E-04
 d Force = 0.7491080E-01[ 0.530E-01, 0.969E-01]  d Ewald  = 0.7491375E-01-0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.403294  see above
  kinetic energy EKIN   =         5.696427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  176.98 K)
  nose potential ES     =        -7.607346
  nose kinetic   EPS    =         0.002384
  ---------------------------------------------------
  total energy   ETOTAL =      -461.311828 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3780: real time    0.5478
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6408.79 KBytes
  max/ min on nodes  :        804.84        796.48

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.996
     LOOP+:  cpu time    5.2177: real time    5.5614


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1183
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0185: real time    1.0187
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.1935: real time    1.2313

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.6326577E-01  (-0.5129561E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0674559 magnetization 

  free energy =  -0.459466560113E+03  energy without entropy=  -0.459210416862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0932: real time    1.0934
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2854: real time    1.3032

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1229512E-05  (-0.1212177E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0674473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066

  free energy =  -0.459466561343E+03  energy without entropy=  -0.459210419567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8071: real time    0.8072
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9317: real time    0.9471

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.5796664E-08  (-0.2611948E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0674473 magnetization 

  free energy =  -0.459466561349E+03  energy without entropy=  -0.459210419102E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2935: real time    0.2936
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.54887  -629.17397  -625.98479    -0.85193    -1.32991    -1.43375
  Hartree     4.81399     4.42852     4.48730    -0.32956     0.18295    -0.16512
  E(xc)    -439.70672  -439.76448  -439.78399     0.00304    -0.01162    -0.01654
  Local      21.36755    23.06445    22.93761     1.03877    -0.86125    -0.01561
  n-local   378.00872   378.00872   378.00872     0.00000     0.00000     0.00000
  augment    17.19945    17.19945    17.19945     0.00000     0.00000     0.00000
  Kinetic   620.19388   622.76787   623.98086     0.21793     0.47582     0.13571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41650     8.61906    12.93365     0.07826    -1.54402    -1.49531
  in kB       2.95678     2.70638     4.06116     0.02457    -0.48482    -0.46953
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.20 kB
  total pressure  =      4.44 kB
  Total+kin.     4.160       3.959       5.208      -0.014      -0.524      -0.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.46656135 eV

  energy  without entropy=     -459.21041910  energy(sigma->0) =     -459.33849023
 
 d Force = 0.6325480E-01[ 0.527E-01, 0.738E-01]  d Energy = 0.6326701E-01-0.122E-04
 d Force = 0.1123845E+00[ 0.900E-01, 0.135E+00]  d Ewald  = 0.1123875E+00-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1972


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.466561  see above
  kinetic energy EKIN   =         5.808573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  180.47 K)
  nose potential ES     =        -7.690047
  nose kinetic   EPS    =         0.035416
  ---------------------------------------------------
  total energy   ETOTAL =      -461.312620 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3752: real time    0.5343
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6407.70 KBytes
  max/ min on nodes  :        803.55        796.13

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.001
     LOOP+:  cpu time    5.3855: real time    5.7096


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9579: real time    0.9581
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.1327: real time    1.1763

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.8315068E-01  (-0.5384584E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0670761 magnetization 

  free energy =  -0.459549712019E+03  energy without entropy=  -0.459294022358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1262: real time    1.1264
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3156: real time    1.3339

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1319052E-05  (-0.1283848E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0670578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510

  free energy =  -0.459549713338E+03  energy without entropy=  -0.459294024458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.7917: real time    0.7919
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9226: real time    0.9374

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.3175046E-08  (-0.3005825E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0670578 magnetization 

  free energy =  -0.459549713335E+03  energy without entropy=  -0.459294024772E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2260: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.69979  -629.15506  -626.00129    -0.91018    -1.35566    -1.38390
  Hartree     4.78702     4.41588     4.46638    -0.35025     0.17418    -0.15847
  E(xc)    -439.68999  -439.75147  -439.76385     0.00278    -0.00987    -0.01595
  Local      21.48868    23.11176    23.00407     1.09471    -0.76949    -0.02072
  n-local   377.93099   377.93099   377.93099     0.00000     0.00000     0.00000
  augment    17.19632    17.19632    17.19632     0.00000     0.00000     0.00000
  Kinetic   620.21441   622.69347   623.87007     0.23062     0.47606     0.11519
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31613     8.53039    12.79118     0.06768    -1.48477    -1.46385
  in kB       2.92526     2.67854     4.01642     0.02125    -0.46622    -0.45965
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.23 kB
  total pressure  =      4.44 kB
  Total+kin.     4.144       3.962       5.212      -0.027      -0.523      -0.410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.54971334 eV

  energy  without entropy=     -459.29402477  energy(sigma->0) =     -459.42186905
 
 d Force = 0.8313766E-01[ 0.721E-01, 0.942E-01]  d Energy = 0.8315199E-01-0.143E-04
 d Force = 0.1485082E+00[ 0.125E+00, 0.172E+00]  d Ewald  = 0.1485115E+00-0.334E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.549713  see above
  kinetic energy EKIN   =         5.999664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  186.41 K)
  nose potential ES     =        -7.867794
  nose kinetic   EPS    =         0.103796
  ---------------------------------------------------
  total energy   ETOTAL =      -461.314047 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3770: real time    0.5663
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6408.05 KBytes
  max/ min on nodes  :        804.18        796.05

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.005
     LOOP+:  cpu time    5.3552: real time    5.7250


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1362
    SETDIJ:  cpu time    0.0260: real time    0.0290
     EDDAV:  cpu time    1.3981: real time    1.4000
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5754: real time    1.6327

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1019440E+00  (-0.5719341E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0666221 magnetization 

  free energy =  -0.459651657359E+03  energy without entropy=  -0.459396360191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0596: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2138967E-05  (-0.2113466E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0665899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029

  free energy =  -0.459651659498E+03  energy without entropy=  -0.459396363631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1201
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.7825: real time    0.7830
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9131: real time    0.9316

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.2555726E-07  (-0.3912800E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0665899 magnetization 

  free energy =  -0.459651659524E+03  energy without entropy=  -0.459396363235E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2151: real time    0.2151
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86777  -629.14801  -626.02306    -0.96518    -1.37819    -1.33092
  Hartree     4.75575     4.39917     4.43920    -0.36962     0.16402    -0.15460
  E(xc)    -439.67075  -439.73386  -439.74003     0.00245    -0.00817    -0.01515
  Local      21.62900    23.17383    23.09021     1.14486    -0.67306    -0.01345
  n-local   377.84162   377.84162   377.84162     0.00000     0.00000     0.00000
  augment    17.19256    17.19256    17.19256     0.00000     0.00000     0.00000
  Kinetic   620.22785   622.60728   623.74125     0.24248     0.47852     0.09184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19677     8.42110    12.63026     0.05498    -1.41688    -1.42228
  in kB       2.88778     2.64422     3.96589     0.01726    -0.44490    -0.44659
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.28 kB
  total pressure  =      4.45 kB
  Total+kin.     4.138       3.977       5.227      -0.040      -0.520      -0.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.65165952 eV

  energy  without entropy=     -459.39636324  energy(sigma->0) =     -459.52401138
 
 d Force = 0.1019278E+00[ 0.903E-01, 0.114E+00]  d Energy = 0.1019462E+00-0.183E-04
 d Force = 0.1826884E+00[ 0.158E+00, 0.207E+00]  d Ewald  = 0.1826915E+00-0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.651660  see above
  kinetic energy EKIN   =         6.270798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  194.83 K)
  nose potential ES     =        -8.135863
  nose kinetic   EPS    =         0.200672
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316052 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3785: real time    0.5523
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6409.10 KBytes
  max/ min on nodes  :        803.67        796.48

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.009
     LOOP+:  cpu time    5.7117: real time    6.0846


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1200
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4734: real time    1.4737
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6478: real time    1.6880

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1193480E+00  (-0.6166600E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0660919 magnetization 

  free energy =  -0.459771007503E+03  energy without entropy=  -0.459516037179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0448: real time    1.0451
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2244: real time    1.2494

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3130203E-05  (-0.3097734E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0660474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  0.5943

  free energy =  -0.459771010633E+03  energy without entropy=  -0.459516040019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8271: real time    0.8273
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9589: real time    0.9747

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3235846E-07  (-0.5470467E-07)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0660474 magnetization 

  free energy =  -0.459771010665E+03  energy without entropy=  -0.459516040991E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2255: real time    0.2256
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.05154  -629.15206  -626.04951    -1.01676    -1.39723    -1.27514
  Hartree     4.71819     4.38000     4.40700    -0.38757     0.15271    -0.15371
  E(xc)    -439.64950  -439.71148  -439.71278     0.00206    -0.00651    -0.01407
  Local      21.78908    23.24810    23.19404     1.18885    -0.57281     0.00694
  n-local   377.73975   377.73975   377.73975     0.00000     0.00000     0.00000
  augment    17.18821    17.18821    17.18821     0.00000     0.00000     0.00000
  Kinetic   620.23466   622.51034   623.59558     0.25347     0.48321     0.06537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05736     8.29137    12.45080     0.04005    -1.34063    -1.37060
  in kB       2.84401     2.60349     3.90954     0.01257    -0.42096    -0.43037
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.35 kB
  total pressure  =      4.47 kB
  Total+kin.     4.139       4.003       5.255      -0.055      -0.516      -0.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.77101067 eV

  energy  without entropy=     -459.51604099  energy(sigma->0) =     -459.64352583
 
 d Force = 0.1193461E+00[ 0.107E+00, 0.132E+00]  d Energy = 0.1193511E+00-0.507E-05
 d Force = 0.2142746E+00[ 0.189E+00, 0.240E+00]  d Ewald  = 0.2142778E+00-0.328E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.771011  see above
  kinetic energy EKIN   =         6.623398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  205.79 K)
  nose potential ES     =        -8.487554
  nose kinetic   EPS    =         0.316621
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318545 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3748: real time    0.5476
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6409.77 KBytes
  max/ min on nodes  :        803.75        797.27

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.013
     LOOP+:  cpu time    5.7954: real time    6.1577


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5191: real time    1.5194
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0583: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6929: real time    1.7289

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1349313E+00  (-0.6623516E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0654941 magnetization 

  free energy =  -0.459905941890E+03  energy without entropy=  -0.459651225903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0555: real time    1.0557
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3692433E-05  (-0.3644687E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0654418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.459905945583E+03  energy without entropy=  -0.459651231431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8160: real time    0.8163
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9409: real time    0.9570

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.4644062E-07  (-0.5815178E-07)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0654418 magnetization 

  free energy =  -0.459905945629E+03  energy without entropy=  -0.459651230742E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2136: real time    0.2137
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2931: real time    0.2935
    FORHAR:  cpu time    0.2258: real time    0.2262
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24945  -629.16630  -626.07990    -1.06470    -1.41244    -1.21698
  Hartree     4.67776     4.35734     4.36915    -0.40404     0.14038    -0.15607
  E(xc)    -439.62672  -439.68438  -439.68268     0.00166    -0.00491    -0.01266
  Local      21.96331    23.33473    23.31520     1.22641    -0.46953     0.04124
  n-local   377.62436   377.62436   377.62436     0.00000     0.00000     0.00000
  augment    17.18336    17.18336    17.18336     0.00000     0.00000     0.00000
  Kinetic   620.23639   622.40331   623.43508     0.26330     0.49022     0.03576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89751     8.14093    12.25307     0.02264    -1.25628    -1.30872
  in kB       2.79381     2.55625     3.84746     0.00711    -0.39447    -0.41094
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.43 kB
  total pressure  =      4.49 kB
  Total+kin.     4.150       4.040       5.295      -0.070      -0.512      -0.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.90594563 eV

  energy  without entropy=     -459.65123074  energy(sigma->0) =     -459.77858819
 
 d Force = 0.1349591E+00[ 0.122E+00, 0.148E+00]  d Energy = 0.1349350E+00 0.241E-04
 d Force = 0.2425316E+00[ 0.215E+00, 0.270E+00]  d Ewald  = 0.2425348E+00-0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.905946  see above
  kinetic energy EKIN   =         7.058523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.30 K)
  nose potential ES     =        -8.914153
  nose kinetic   EPS    =         0.440144
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321432 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.5510
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6409.06 KBytes
  max/ min on nodes  :        804.30        796.41

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.016
     LOOP+:  cpu time    5.8581: real time    6.1974


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4988: real time    1.4991
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6733: real time    1.7140

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1483928E+00  (-0.7089742E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0648433 magnetization 

  free energy =  -0.460054338337E+03  energy without entropy=  -0.459799806191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0470: real time    1.0472
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2246: real time    1.2548

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3219306E-05  (-0.3179782E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0647769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278

  free energy =  -0.460054341556E+03  energy without entropy=  -0.459799808282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8381: real time    0.8383
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9644: real time    0.9797

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4209323E-07  (-0.5176003E-07)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0647769 magnetization 

  free energy =  -0.460054341598E+03  energy without entropy=  -0.459799809796E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.45940  -629.18956  -626.11333    -1.10875    -1.42339    -1.15696
  Hartree     4.63260     4.33310     4.32709    -0.41893     0.12727    -0.16186
  E(xc)    -439.60278  -439.65299  -439.65079     0.00128    -0.00336    -0.01090
  Local      22.15128    23.43020    23.45105     1.25728    -0.36417     0.09017
  n-local   377.49636   377.49636   377.49636     0.00000     0.00000     0.00000
  augment    17.17801    17.17801    17.17801     0.00000     0.00000     0.00000
  Kinetic   620.23390   622.28792   623.26150     0.27179     0.49947     0.00274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71848     7.97154    12.03840     0.00266    -1.16419    -1.23681
  in kB       2.73760     2.50306     3.78005     0.00083    -0.36555    -0.38836
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.53 kB
  total pressure  =      4.54 kB
  Total+kin.     4.169       4.091       5.348      -0.087      -0.506      -0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.05434160 eV

  energy  without entropy=     -459.79980980  energy(sigma->0) =     -459.92707570
 
 d Force = 0.1483884E+00[ 0.134E+00, 0.163E+00]  d Energy = 0.1483960E+00-0.753E-05
 d Force = 0.2666320E+00[ 0.237E+00, 0.296E+00]  d Ewald  = 0.2666345E+00-0.249E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1933


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.054342  see above
  kinetic energy EKIN   =         7.576175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.39 K)
  nose potential ES     =        -9.404906
  nose kinetic   EPS    =         0.558370
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324703 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3774: real time    0.5567
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6408.09 KBytes
  max/ min on nodes  :        803.87        795.86

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.019
     LOOP+:  cpu time    5.8437: real time    6.1931


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3115: real time    1.3117
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4859: real time    1.5222

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.1591681E+00  (-0.7210664E-04)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0641430 magnetization 

  free energy =  -0.460213509617E+03  energy without entropy=  -0.459959088082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1205: real time    0.1366
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2840: real time    1.3010

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2992243E-05  (-0.2929736E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0640658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  0.5355

  free energy =  -0.460213512610E+03  energy without entropy=  -0.459959091944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1084
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8092: real time    0.8096
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9235: real time    0.9468

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.3190326E-07  (-0.5865865E-07)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0640658 magnetization 

  free energy =  -0.460213512642E+03  energy without entropy=  -0.459959091017E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2986
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.67876  -629.22048  -626.14873    -1.14862    -1.42964    -1.09569
  Hartree     4.58641     4.30648     4.28050    -0.43219     0.11357    -0.17135
  E(xc)    -439.57798  -439.61815  -439.61855     0.00093    -0.00193    -0.00878
  Local      22.34619    23.53378    23.60047     1.28128    -0.25770     0.15451
  n-local   377.35961   377.35961   377.35961     0.00000     0.00000     0.00000
  augment    17.17228    17.17228    17.17228     0.00000     0.00000     0.00000
  Kinetic   620.22927   622.16540   623.07749     0.27847     0.51100    -0.03365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52554     7.78743    11.81158    -0.02014    -1.06470    -1.15496
  in kB       2.67702     2.44525     3.70883    -0.00632    -0.33431    -0.36266
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.65 kB
  total pressure  =      4.59 kB
  Total+kin.     4.197       4.155       5.417      -0.105      -0.500      -0.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21351264 eV

  energy  without entropy=     -459.95909102  energy(sigma->0) =     -460.08630183
 
 d Force = 0.1591597E+00[ 0.143E+00, 0.175E+00]  d Energy = 0.1591710E+00-0.113E-04
 d Force = 0.2856714E+00[ 0.253E+00, 0.318E+00]  d Ewald  = 0.2856734E+00-0.197E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.213513  see above
  kinetic energy EKIN   =         8.174216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.97 K)
  nose potential ES     =        -9.947022
  nose kinetic   EPS    =         0.658039
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328281 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3779: real time    0.5637
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6408.83 KBytes
  max/ min on nodes  :        803.87        796.33

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.022
     LOOP+:  cpu time    5.6692: real time    6.0313


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1233
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4258: real time    1.4260
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6001: real time    1.6430

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.1666937E+00  (-0.7768713E-04)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0634177 magnetization 

  free energy =  -0.460380206353E+03  energy without entropy=  -0.460125829028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2444: real time    1.2630

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3683207E-05  (-0.3622407E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0633323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.460380210036E+03  energy without entropy=  -0.460125831242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8215: real time    0.8217
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9341: real time    0.9616

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.6089704E-07  (-0.6470728E-07)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0633323 magnetization 

  free energy =  -0.460380210097E+03  energy without entropy=  -0.460125832964E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2157: real time    0.2158
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.90433  -629.25743  -626.18485    -1.18396    -1.43064    -1.03390
  Hartree     4.53786     4.27966     4.23101    -0.44381     0.09957    -0.18480
  E(xc)    -439.55251  -439.58118  -439.58744     0.00061    -0.00065    -0.00636
  Local      22.54616    23.64107    23.76002     1.29827    -0.15134     0.23504
  n-local   377.22242   377.22242   377.22242     0.00000     0.00000     0.00000
  augment    17.16635    17.16635    17.16635     0.00000     0.00000     0.00000
  Kinetic   620.22380   622.03846   622.88596     0.28309     0.52472    -0.07358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32826     7.59785    11.58198    -0.04581    -0.95834    -1.06360
  in kB       2.61507     2.38572     3.63674    -0.01438    -0.30092    -0.33397
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.66 kB
  Total+kin.     4.238       4.235       5.503      -0.124      -0.493      -0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.38021010 eV

  energy  without entropy=     -460.12583296  energy(sigma->0) =     -460.25302153
 
 d Force = 0.1667168E+00[ 0.149E+00, 0.184E+00]  d Energy = 0.1666975E+00 0.194E-04
 d Force = 0.2986440E+00[ 0.264E+00, 0.334E+00]  d Ewald  = 0.2986451E+00-0.106E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.380210  see above
  kinetic energy EKIN   =         8.847075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.87 K)
  nose potential ES     =       -10.525723
  nose kinetic   EPS    =         0.726762
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332097 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5891
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6409.57 KBytes
  max/ min on nodes  :        804.57        796.09

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.024
     LOOP+:  cpu time    5.7591: real time    6.1514


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5507: real time    1.5509
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7256: real time    1.7644

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1705810E+00  (-0.8898241E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0626883 magnetization 

  free energy =  -0.460550791034E+03  energy without entropy=  -0.460296398573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0578: real time    1.0580
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2667

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5864513E-05  (-0.5794486E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0625914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5483
  0.5483

  free energy =  -0.460550796899E+03  energy without entropy=  -0.460296409157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0273
     EDDAV:  cpu time    0.9151: real time    0.9165
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0270: real time    1.0617

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5674792E-07  (-0.1067669E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0625914 magnetization 

  free energy =  -0.460550796955E+03  energy without entropy=  -0.460296406161E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.13234  -629.29851  -626.22030    -1.21441    -1.42584    -0.97244
  Hartree     4.49083     4.25211     4.17863    -0.45364     0.08548    -0.20242
  E(xc)    -439.52668  -439.54382  -439.55841     0.00033     0.00042    -0.00375
  Local      22.74322    23.75035    23.92748     1.30810    -0.04631     0.33234
  n-local   377.08332   377.08332   377.08332     0.00000     0.00000     0.00000
  augment    17.16036    17.16036    17.16036     0.00000     0.00000     0.00000
  Kinetic   620.21994   621.90920   622.69037     0.28501     0.54064    -0.11693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12717     7.40152    11.34996    -0.07460    -0.84561    -0.96319
  in kB       2.55193     2.32407     3.56388    -0.02342    -0.26552    -0.30244
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.74 kB
  Total+kin.     4.290       4.329       5.605      -0.143      -0.486      -0.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55079696 eV

  energy  without entropy=     -460.29640616  energy(sigma->0) =     -460.42360156
 
 d Force = 0.1705548E+00[ 0.152E+00, 0.189E+00]  d Energy = 0.1705869E+00-0.321E-04
 d Force = 0.3045343E+00[ 0.266E+00, 0.343E+00]  d Ewald  = 0.3045350E+00-0.652E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.550797  see above
  kinetic energy EKIN   =         9.584424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.78 K)
  nose potential ES     =       -11.124389
  nose kinetic   EPS    =         0.754545
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336217 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5894
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6408.24 KBytes
  max/ min on nodes  :        804.49        796.09

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.025
     LOOP+:  cpu time    5.9850: real time    6.3868


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5691: real time    1.5694
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7440: real time    1.7848

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1702260E+00  (-0.1009422E-03)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0619747 magnetization 

  free energy =  -0.460721022882E+03  energy without entropy=  -0.460466575895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1146
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0473: real time    1.0478
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2369: real time    1.2554

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7656059E-05  (-0.7585448E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0618681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340

  free energy =  -0.460721030538E+03  energy without entropy=  -0.460466583408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9070: real time    0.9073
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0272: real time    1.0490

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1136787E-06  (-0.1196181E-06)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0618681 magnetization 

  free energy =  -0.460721030651E+03  energy without entropy=  -0.460466584660E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2256: real time    0.2257
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.35839  -629.34157  -626.25357    -1.23957    -1.41464    -0.91230
  Hartree     4.44433     4.22651     4.12516    -0.46160     0.07169    -0.22444
  E(xc)    -439.50097  -439.50814  -439.53150     0.00007     0.00123    -0.00098
  Local      22.93434    23.85606    24.09833     1.31069     0.05580     0.44683
  n-local   376.94144   376.94144   376.94144     0.00000     0.00000     0.00000
  augment    17.15451    17.15451    17.15451     0.00000     0.00000     0.00000
  Kinetic   620.21895   621.78095   622.49501     0.28385     0.55858    -0.16366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92271     7.19826    11.11789    -0.10657    -0.72734    -0.85453
  in kB       2.48773     2.26025     3.49101    -0.03346    -0.22838    -0.26832
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.83 kB
  Total+kin.     4.349       4.434       5.720      -0.164      -0.479      -0.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72103065 eV

  energy  without entropy=     -460.46658466  energy(sigma->0) =     -460.59380766
 
 d Force = 0.1702294E+00[ 0.150E+00, 0.191E+00]  d Energy = 0.1702337E+00-0.425E-05
 d Force = 0.3023658E+00[ 0.261E+00, 0.344E+00]  d Ewald  = 0.3023653E+00 0.494E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.721031  see above
  kinetic energy EKIN   =        10.369866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.19 K)
  nose potential ES     =       -11.724812
  nose kinetic   EPS    =         0.735435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340541 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5706
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        804.18        795.55

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.025
     LOOP+:  cpu time    5.9844: real time    6.3697


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5974: real time    1.5976
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7717: real time    1.8091

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1653403E+00  (-0.1155884E-03)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0612895 magnetization 

  free energy =  -0.460886370881E+03  energy without entropy=  -0.460631845460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1213: real time    0.2244
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0478: real time    1.0481
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.3666

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9900462E-05  (-0.9800466E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0611809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  0.6040

  free energy =  -0.460886380782E+03  energy without entropy=  -0.460631862654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9895: real time    0.9899
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1139: real time    1.1305

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.9902396E-07  (-0.1606828E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0611809 magnetization 

  free energy =  -0.460886380881E+03  energy without entropy=  -0.460631858312E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2150: real time    0.2150
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.57755  -629.38420  -626.28307    -1.25907    -1.39643    -0.85458
  Hartree     4.40274     4.20239     4.07099    -0.46766     0.05842    -0.25100
  E(xc)    -439.47615  -439.47614  -439.50593    -0.00018     0.00178     0.00199
  Local      23.11033    23.95576    24.26914     1.30626     0.15345     0.57863
  n-local   376.80438   376.80438   376.80438     0.00000     0.00000     0.00000
  augment    17.14896    17.14896    17.14896     0.00000     0.00000     0.00000
  Kinetic   620.22351   621.65679   622.30452     0.27882     0.57852    -0.21331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72473     6.99645    10.89749    -0.14183    -0.60427    -0.73827
  in kB       2.42556     2.19688     3.42181    -0.04453    -0.18974    -0.23182
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.94 kB
  Total+kin.     4.416       4.549       5.850      -0.185      -0.472      -0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88638088 eV

  energy  without entropy=     -460.63185831  energy(sigma->0) =     -460.75911960
 
 d Force = 0.1653538E+00[ 0.143E+00, 0.188E+00]  d Energy = 0.1653502E+00 0.354E-05
 d Force = 0.2913002E+00[ 0.246E+00, 0.336E+00]  d Ewald  = 0.2912984E+00 0.176E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.886381  see above
  kinetic energy EKIN   =        11.179894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.35 K)
  nose potential ES     =       -12.307606
  nose kinetic   EPS    =         0.669047
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345047 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5798
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        804.30        794.96

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.025
     LOOP+:  cpu time    6.1328: real time    6.5972


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5602: real time    1.5611
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7344: real time    1.7748

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1555899E+00  (-0.1292759E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0606727 magnetization 

  free energy =  -0.461041970702E+03  energy without entropy=  -0.460787378347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1240
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0576: real time    1.0578
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2737

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1168918E-04  (-0.1162698E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0605529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.6073

  free energy =  -0.461041982391E+03  energy without entropy=  -0.460787390130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1127
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0159: real time    1.0161
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1417: real time    1.1577

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1521403E-06  (-0.1862867E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0605529 magnetization 

  free energy =  -0.461041982543E+03  energy without entropy=  -0.460787391587E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2151: real time    0.2152
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2256: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.78448  -629.42383  -626.30729    -1.27259    -1.37061    -0.80043
  Hartree     4.36522     4.18284     4.01786    -0.47179     0.04614    -0.28213
  E(xc)    -439.45319  -439.44938  -439.48095    -0.00044     0.00211     0.00525
  Local      23.26758    24.04280    24.43489     1.29501     0.24472     0.72739
  n-local   376.68208   376.68208   376.68208     0.00000     0.00000     0.00000
  augment    17.14385    17.14385    17.14385     0.00000     0.00000     0.00000
  Kinetic   620.23450   621.54078   622.12377     0.26956     0.60008    -0.26550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.54407     6.80765    10.70273    -0.18025    -0.47756    -0.61543
  in kB       2.36883     2.13760     3.36065    -0.05660    -0.14995    -0.19324
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.43 kB
  total pressure  =      5.05 kB
  Total+kin.     4.489       4.670       5.990      -0.206      -0.463      -0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04198254 eV

  energy  without entropy=     -460.78739159  energy(sigma->0) =     -460.91468707
 
 d Force = 0.1556090E+00[ 0.132E+00, 0.180E+00]  d Energy = 0.1556017E+00 0.729E-05
 d Force = 0.2707799E+00[ 0.222E+00, 0.319E+00]  d Ewald  = 0.2707772E+00 0.271E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.041983  see above
  kinetic energy EKIN   =        11.983517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.32 K)
  nose potential ES     =       -12.852794
  nose kinetic   EPS    =         0.561623
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349637 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.5504
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        804.26        795.27

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.024
     LOOP+:  cpu time    6.1169: real time    6.4664


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1185
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4436: real time    1.4438
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6177: real time    1.6559

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1408759E+00  (-0.1275821E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0601186 magnetization 

  free energy =  -0.461182858274E+03  energy without entropy=  -0.460928232728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0617: real time    1.0619
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6326507E-05  (-0.6234511E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0600086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.461182864601E+03  energy without entropy=  -0.460928248611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1134: real time    0.1879
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9152: real time    0.9155
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0566: real time    1.1315

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5571701E-07  (-0.1253768E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0600086 magnetization 

  free energy =  -0.461182864656E+03  energy without entropy=  -0.460928242513E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2928: real time    0.2930
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.97371  -629.45776  -626.32480    -1.27986    -1.33668    -0.75105
  Hartree     4.33635     4.16698     3.96654    -0.47403     0.03513    -0.31778
  E(xc)    -439.43318  -439.42853  -439.45683    -0.00072     0.00231     0.00883
  Local      23.39674    24.11447    24.59164     1.27754     0.32783     0.89235
  n-local   376.57205   376.57205   376.57205     0.00000     0.00000     0.00000
  augment    17.13943    17.13943    17.13943     0.00000     0.00000     0.00000
  Kinetic   620.25402   621.43672   621.95805     0.25534     0.62319    -0.31947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38022     6.63187    10.53460    -0.22173    -0.34822    -0.48712
  in kB       2.31739     2.08240     3.30786    -0.06962    -0.10934    -0.15296
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.59 kB
  total pressure  =      5.16 kB
  Total+kin.     4.561       4.792       6.134      -0.226      -0.452      -0.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18286466 eV

  energy  without entropy=     -460.92824251  energy(sigma->0) =     -461.05555358
 
 d Force = 0.1408714E+00[ 0.115E+00, 0.166E+00]  d Energy = 0.1408821E+00-0.107E-04
 d Force = 0.2406699E+00[ 0.189E+00, 0.292E+00]  d Ewald  = 0.2406662E+00 0.367E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1972


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.182865  see above
  kinetic energy EKIN   =        12.743085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.92 K)
  nose potential ES     =       -13.340566
  nose kinetic   EPS    =         0.426187
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354159 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3779: real time    0.5592
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.55        795.08

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.022
     LOOP+:  cpu time    5.9077: real time    6.3238


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5553: real time    1.5556
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7303: real time    1.7678

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1213350E+00  (-0.1454618E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0596915 magnetization 

  free energy =  -0.461304199564E+03  energy without entropy=  -0.461049618456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1126
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0595: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1090934E-04  (-0.1088102E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0595794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  0.7226

  free energy =  -0.461304210473E+03  energy without entropy=  -0.461049630190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9732: real time    0.9734
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0930: real time    1.1177

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1074350E-06  (-0.1761316E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0595794 magnetization 

  free energy =  -0.461304210580E+03  energy without entropy=  -0.461049631874E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.13983  -629.48337  -626.33445    -1.28073    -1.29417    -0.70758
  Hartree     4.31471     4.15870     3.91898    -0.47443     0.02574    -0.35791
  E(xc)    -439.41702  -439.41319  -439.43521    -0.00101     0.00244     0.01266
  Local      23.49522    24.16287    24.73460     1.25429     0.40098     1.07239
  n-local   376.48499   376.48499   376.48499     0.00000     0.00000     0.00000
  augment    17.13592    17.13592    17.13592     0.00000     0.00000     0.00000
  Kinetic   620.28265   621.34947   621.81210     0.23618     0.64741    -0.37447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.24515     6.48389    10.40544    -0.26569    -0.21760    -0.35490
  in kB       2.27497     2.03594     3.26730    -0.08343    -0.06833    -0.11144
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.74 kB
  total pressure  =      5.27 kB
  Total+kin.     4.630       4.908       6.275      -0.245      -0.438      -0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30421058 eV

  energy  without entropy=     -461.04963187  energy(sigma->0) =     -461.17692123
 
 d Force = 0.1213705E+00[ 0.943E-01, 0.148E+00]  d Energy = 0.1213459E+00 0.245E-04
 d Force = 0.2013834E+00[ 0.147E+00, 0.256E+00]  d Ewald  = 0.2013787E+00 0.470E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1949


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.304211  see above
  kinetic energy EKIN   =        13.416691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.85 K)
  nose potential ES     =       -13.752215
  nose kinetic   EPS    =         0.281432
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358303 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5749
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        803.98        795.31

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
     LOOP+:  cpu time    6.0597: real time    6.4386


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1243
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5916: real time    1.5919
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7661: real time    1.8111

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9764229E-01  (-0.1512858E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0593667 magnetization 

  free energy =  -0.461401852761E+03  energy without entropy=  -0.461147416536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1134
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0227: real time    1.0230
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2112: real time    1.2284

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1318867E-04  (-0.1310714E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0592730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813

  free energy =  -0.461401865950E+03  energy without entropy=  -0.461147443507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1133
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0384: real time    1.0386
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1629: real time    1.1804

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8561437E-07  (-0.2355069E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0592730 magnetization 

  free energy =  -0.461401866035E+03  energy without entropy=  -0.461147434369E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.27790  -629.49825  -626.33548    -1.27518    -1.24281    -0.67098
  Hartree     4.30538     4.15599     3.87558    -0.47300     0.01836    -0.40223
  E(xc)    -439.40554  -439.40229  -439.41884    -0.00119     0.00247     0.01656
  Local      23.55394    24.18667    24.86108     1.22615     0.46238     1.26556
  n-local   376.43011   376.43011   376.43011     0.00000     0.00000     0.00000
  augment    17.13345    17.13345    17.13345     0.00000     0.00000     0.00000
  Kinetic   620.32237   621.28221   621.68972     0.21154     0.67235    -0.42915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.15031     6.37641    10.32412    -0.31169    -0.08725    -0.22024
  in kB       2.24519     2.00219     3.24177    -0.09787    -0.02740    -0.06916
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.87 kB
  total pressure  =      5.37 kB
  Total+kin.     4.691       5.015       6.406      -0.262      -0.420      -0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40186604 eV

  energy  without entropy=     -461.14743437  energy(sigma->0) =     -461.27465020
 
 d Force = 0.9769096E-01[ 0.694E-01, 0.126E+00]  d Energy = 0.9765545E-01 0.355E-04
 d Force = 0.1539814E+00[ 0.968E-01, 0.211E+00]  d Ewald  = 0.1539757E+00 0.565E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.401866  see above
  kinetic energy EKIN   =        13.962059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.79 K)
  nose potential ES     =       -14.071162
  nose kinetic   EPS    =         0.149195
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361774 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3788: real time    0.5685
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        803.48        795.47

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.016
     LOOP+:  cpu time    6.2838: real time    6.6599


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5637: real time    1.5640
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7391: real time    1.7770

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.7071923E-01  (-0.1376021E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0591730 magnetization 

  free energy =  -0.461472585180E+03  energy without entropy=  -0.461218433900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1064
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0466: real time    1.0468
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2335: real time    1.2455

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8422146E-05  (-0.8396630E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0590876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  0.7311

  free energy =  -0.461472593602E+03  energy without entropy=  -0.461218440479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0064: real time    1.0066
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1304: real time    1.1528

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7385688E-07  (-0.1663715E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0590876 magnetization 

  free energy =  -0.461472593676E+03  energy without entropy=  -0.461218443490E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2937: real time    0.2938
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38388  -629.50033  -626.32763    -1.26340    -1.18247    -0.64202
  Hartree     4.30552     4.16300     3.83798    -0.46996     0.01322    -0.45009
  E(xc)    -439.39924  -439.39491  -439.41018    -0.00123     0.00235     0.02035
  Local      23.57339    24.17865    24.96755     1.19387     0.51073     1.46922
  n-local   376.39254   376.39254   376.39254     0.00000     0.00000     0.00000
  augment    17.13197    17.13197    17.13197     0.00000     0.00000     0.00000
  Kinetic   620.37238   621.23838   621.59436     0.18212     0.69725    -0.48254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.08120     6.29781    10.27510    -0.35859     0.04108    -0.08509
  in kB       2.22349     1.97751     3.22638    -0.11260     0.01290    -0.02672
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.97 kB
  total pressure  =      5.45 kB
  Total+kin.     4.733       5.100       6.513      -0.277      -0.398      -0.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47259368 eV

  energy  without entropy=     -461.21844349  energy(sigma->0) =     -461.34551858
 
 d Force = 0.7072047E-01[ 0.417E-01, 0.998E-01]  d Energy = 0.7072764E-01-0.717E-05
 d Force = 0.1002207E+00[ 0.413E-01, 0.159E+00]  d Ewald  = 0.1002140E+00 0.674E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.472594  see above
  kinetic energy EKIN   =        14.341493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.58 K)
  nose potential ES     =       -14.283991
  nose kinetic   EPS    =         0.050793
  ---------------------------------------------------
  total energy   ETOTAL =      -461.364299 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3781: real time    0.5671
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        802.77        796.45

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
     LOOP+:  cpu time    6.0952: real time    6.4540


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5687: real time    1.5689
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7438: real time    1.7814

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4143148E-01  (-0.1337477E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0590956 magnetization 

  free energy =  -0.461514025086E+03  energy without entropy=  -0.461260302833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1130
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1128748E-04  (-0.1123447E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0590475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758

  free energy =  -0.461514036373E+03  energy without entropy=  -0.461260323418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1085
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0626: real time    1.0629
       DOS:  cpu time    0.0022: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    1.1869: real time    1.2006

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9444011E-07  (-0.2131961E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0590475 magnetization 

  free energy =  -0.461514036467E+03  energy without entropy=  -0.461260316216E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45492  -629.48815  -626.31122    -1.24572    -1.11322    -0.62111
  Hartree     4.31972     4.17670     3.80627    -0.46550     0.01064    -0.50105
  E(xc)    -439.39838  -439.39102  -439.41012    -0.00114     0.00202     0.02397
  Local      23.54722    24.14020    25.05288     1.15880     0.54468     1.68048
  n-local   376.39096   376.39096   376.39096     0.00000     0.00000     0.00000
  augment    17.13166    17.13166    17.13166     0.00000     0.00000     0.00000
  Kinetic   620.43422   621.21949   621.52804     0.14796     0.72195    -0.53319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.05900     6.26834    10.27697    -0.40560     0.16606     0.04911
  in kB       2.21652     1.96826     3.22696    -0.12736     0.05214     0.01542
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.03 kB
  total pressure  =      5.50 kB
  Total+kin.     4.758       5.160       6.593      -0.288      -0.371      -0.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51403647 eV

  energy  without entropy=     -461.26031622  energy(sigma->0) =     -461.38717634
 
 d Force = 0.4144953E-01[ 0.118E-01, 0.711E-01]  d Energy = 0.4144279E-01 0.674E-05
 d Force = 0.4245378E-01[-0.174E-01, 0.102E+00]  d Ewald  = 0.4244676E-01 0.703E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.514036  see above
  kinetic energy EKIN   =        14.526904
  kin. lattice  EKIN_LAT=         0.000000  (temperature  451.34 K)
  nose potential ES     =       -14.381374
  nose kinetic   EPS    =         0.002951
  ---------------------------------------------------
  total energy   ETOTAL =      -461.365555 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3780: real time    0.5542
    FEWALD:  cpu time    0.0232: real time    0.0237

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        802.11        795.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
     LOOP+:  cpu time    6.1700: real time    6.5126


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5516: real time    1.5518
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7268: real time    1.7640

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1131731E-01  (-0.1432440E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0591846 magnetization 

  free energy =  -0.461525353684E+03  energy without entropy=  -0.461272226419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0477: real time    1.0483
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2361: real time    1.2552

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1017429E-04  (-0.1015923E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0591591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082

  free energy =  -0.461525363859E+03  energy without entropy=  -0.461272230316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0057: real time    1.0059
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1298: real time    1.1447

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6117943E-07  (-0.1918794E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0591591 magnetization 

  free energy =  -0.461525363920E+03  energy without entropy=  -0.461272234772E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2933: real time    0.2936
    FORHAR:  cpu time    0.2257: real time    0.2258
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48966  -629.46089  -626.28719    -1.22264    -1.03538    -0.60830
  Hartree     4.34459     4.20056     3.78109    -0.45987     0.01071    -0.55412
  E(xc)    -439.40318  -439.39202  -439.41798    -0.00104     0.00149     0.02746
  Local      23.47907    24.06720    25.11577     1.12189     0.56364     1.89561
  n-local   376.41365   376.41365   376.41365     0.00000     0.00000     0.00000
  augment    17.13256    17.13256    17.13256     0.00000     0.00000     0.00000
  Kinetic   620.50694   621.22626   621.49227     0.11026     0.74552    -0.57973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.07249     6.27581    10.31868    -0.45140     0.28598     0.18092
  in kB       2.22076     1.97060     3.24006    -0.14174     0.08980     0.05681
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.05 kB
  total pressure  =      5.53 kB
  Total+kin.     4.759       5.188       6.636      -0.296      -0.338      -0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52536392 eV

  energy  without entropy=     -461.27223477  energy(sigma->0) =     -461.39879935
 
 d Force = 0.1131961E-01[-0.182E-01, 0.409E-01]  d Energy = 0.1132745E-01-0.785E-05
 d Force =-0.1654108E-01[-0.764E-01, 0.433E-01]  d Ewald  =-0.1654865E-01 0.757E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.525364  see above
  kinetic energy EKIN   =        14.504366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  450.64 K)
  nose potential ES     =       -14.358753
  nose kinetic   EPS    =         0.014319
  ---------------------------------------------------
  total energy   ETOTAL =      -461.365431 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3791: real time    0.5731
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        802.15        795.66

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
     LOOP+:  cpu time    6.0713: real time    6.4455


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1333
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5610: real time    1.5617
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7368: real time    1.7898

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1807615E-01  (-0.1272350E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0594076 magnetization 

  free energy =  -0.461507287712E+03  energy without entropy=  -0.461254894974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0477: real time    1.0478
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2382: real time    1.2551

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1153451E-04  (-0.1152229E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0594045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.461507299246E+03  energy without entropy=  -0.461254917978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1176
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0326: real time    1.0328
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1625: real time    1.1778

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.6841992E-07  (-0.2170112E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0594045 magnetization 

  free energy =  -0.461507299315E+03  energy without entropy=  -0.461254909811E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3323: real time    0.3337
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48838  -629.41851  -626.25704    -1.19482    -0.94947    -0.60320
  Hartree     4.38245     4.23095     3.76226    -0.45333     0.01348    -0.60856
  E(xc)    -439.41376  -439.39994  -439.43208    -0.00094     0.00076     0.03084
  Local      23.36785    23.96430    25.15675     1.08448     0.56736     2.11095
  n-local   376.46421   376.46421   376.46421     0.00000     0.00000     0.00000
  augment    17.13450    17.13450    17.13450     0.00000     0.00000     0.00000
  Kinetic   620.59081   621.25701   621.48585     0.06960     0.76755    -0.62077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12620     6.32104    10.40296    -0.49501     0.39968     0.30926
  in kB       2.23762     1.98480     3.26652    -0.15543     0.12550     0.09711
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.02 kB
  total pressure  =      5.52 kB
  Total+kin.     4.737       5.182       6.642      -0.301      -0.300       0.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50729931 eV

  energy  without entropy=     -461.25490981  energy(sigma->0) =     -461.38110456
 
 d Force =-0.1807527E-01[-0.472E-01, 0.110E-01]  d Energy =-0.1806460E-01-0.107E-04
 d Force =-0.7380837E-01[-0.133E+00,-0.149E-01]  d Ewald  =-0.7381596E-01 0.758E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.507299  see above
  kinetic energy EKIN   =        14.276441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.56 K)
  nose potential ES     =       -14.216682
  nose kinetic   EPS    =         0.083600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.363940 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3778: real time    0.5561
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        802.27        796.33

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
     LOOP+:  cpu time    6.1212: real time    6.4819


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5668: real time    1.5671
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7428: real time    1.7788

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4554490E-01  (-0.1126014E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0597499 magnetization 

  free energy =  -0.461461754342E+03  energy without entropy=  -0.461210235510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1222
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0471: real time    1.0473
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2632

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8677930E-05  (-0.8682518E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0597821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  0.7672

  free energy =  -0.461461763020E+03  energy without entropy=  -0.461210241211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1411: real time    0.1553
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0856: real time    1.0858
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2701

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4225876E-07  (-0.1648406E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0597821 magnetization 

  free energy =  -0.461461763062E+03  energy without entropy=  -0.461210245834E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2934: real time    0.2935
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.45294  -629.36168  -626.22278    -1.16301    -0.85624    -0.60506
  Hartree     4.42942     4.27012     3.74950    -0.44610     0.01880    -0.66336
  E(xc)    -439.42990  -439.41624  -439.45085    -0.00083    -0.00019     0.03407
  Local      23.22048    23.83120    25.17720     1.04734     0.55634     2.32265
  n-local   376.54242   376.54242   376.54242     0.00000     0.00000     0.00000
  augment    17.13748    17.13748    17.13748     0.00000     0.00000     0.00000
  Kinetic   620.68434   621.30972   621.50744     0.02754     0.78720    -0.65526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.21981     6.40153    10.52892    -0.53507     0.50592     0.43303
  in kB       2.26702     2.01008     3.30608    -0.16801     0.15886     0.13597
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.96 kB
  total pressure  =      5.48 kB
  Total+kin.     4.693       5.143       6.612      -0.302      -0.257       0.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46176306 eV

  energy  without entropy=     -461.21024583  energy(sigma->0) =     -461.33600445
 
 d Force =-0.4551418E-01[-0.738E-01,-0.172E-01]  d Energy =-0.4553625E-01 0.221E-04
 d Force =-0.1265098E+00[-0.184E+00,-0.694E-01]  d Ewald  =-0.1265173E+00 0.750E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.461763  see above
  kinetic energy EKIN   =        13.861455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.67 K)
  nose potential ES     =       -13.960762
  nose kinetic   EPS    =         0.199841
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361229 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3777: real time    0.5541
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        802.50        797.19

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
     LOOP+:  cpu time    6.2118: real time    6.5821


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.4835: real time    1.4837
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6584: real time    1.6977

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.6972646E-01  (-0.9930414E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0602243 magnetization 

  free energy =  -0.461392036562E+03  energy without entropy=  -0.461141485222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1106
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2632

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6689769E-05  (-0.6665598E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0602758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.461392043252E+03  energy without entropy=  -0.461141503072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9229: real time    0.9231
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0439: real time    1.0710

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.2800743E-07  (-0.1508479E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0602758 magnetization 

  free energy =  -0.461392043224E+03  energy without entropy=  -0.461141496199E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0677
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38666  -629.29181  -626.18672    -1.12799    -0.75656    -0.61280
  Hartree     4.48668     4.31378     3.74208    -0.43843     0.02656    -0.71759
  E(xc)    -439.45120  -439.44079  -439.47336    -0.00066    -0.00138     0.03704
  Local      23.03938    23.67510    25.18013     1.01154     0.53121     2.52718
  n-local   376.64848   376.64848   376.64848     0.00000     0.00000     0.00000
  augment    17.14138    17.14138    17.14138     0.00000     0.00000     0.00000
  Kinetic   620.78727   621.38101   621.55267    -0.01506     0.80425    -0.68248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.35384     6.51566    10.69316    -0.57060     0.60407     0.55135
  in kB       2.30910     2.04591     3.35765    -0.17917     0.18968     0.17312
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.85 kB
  total pressure  =      5.42 kB
  Total+kin.     4.635       5.077       6.551      -0.300      -0.210       0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39204322 eV

  energy  without entropy=     -461.14149620  energy(sigma->0) =     -461.26676971
 
 d Force =-0.6971794E-01[-0.968E-01,-0.427E-01]  d Energy =-0.6971984E-01 0.190E-05
 d Force =-0.1722182E+00[-0.227E+00,-0.118E+00]  d Ewald  =-0.1722251E+00 0.683E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.392043  see above
  kinetic energy EKIN   =        13.290792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.94 K)
  nose potential ES     =       -13.601197
  nose kinetic   EPS    =         0.344807
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357641 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5904
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        804.02        796.99

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
     LOOP+:  cpu time    5.9363: real time    6.3321


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5401: real time    1.5403
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7157: real time    1.7525

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.8963106E-01  (-0.8893238E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0607806 magnetization 

  free energy =  -0.461302412194E+03  energy without entropy=  -0.461052901500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7103868E-05  (-0.7141350E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0608528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  0.6968

  free energy =  -0.461302419298E+03  energy without entropy=  -0.461052899418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9507: real time    0.9509
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0714: real time    1.0929

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1080343E-07  (-0.1377202E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0608528 magnetization 

  free energy =  -0.461302419309E+03  energy without entropy=  -0.461052906396E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.29396  -629.21083  -626.15131    -1.09055    -0.65147    -0.62506
  Hartree     4.54960     4.36375     3.73883    -0.43059     0.03639    -0.77020
  E(xc)    -439.47695  -439.47177  -439.49923    -0.00038    -0.00279     0.03959
  Local      22.83419    23.49739    25.16957     0.97774     0.49338     2.72119
  n-local   376.76417   376.76417   376.76417     0.00000     0.00000     0.00000
  augment    17.14599    17.14599    17.14599     0.00000     0.00000     0.00000
  Kinetic   620.89713   621.46774   621.61688    -0.05670     0.81810    -0.70202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.50868     6.64495    10.87343    -0.60048     0.69361     0.66350
  in kB       2.35772     2.08651     3.41425    -0.18855     0.21779     0.20834
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.72 kB
  total pressure  =      5.34 kB
  Total+kin.     4.561       4.986       6.461      -0.296      -0.161       0.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30241931 eV

  energy  without entropy=     -461.05290640  energy(sigma->0) =     -461.17766285
 
 d Force =-0.8964434E-01[-0.115E+00,-0.641E-01]  d Energy =-0.8962391E-01-0.204E-04
 d Force =-0.2090819E+00[-0.261E+00,-0.158E+00]  d Ewald  =-0.2090883E+00 0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1949


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.302419  see above
  kinetic energy EKIN   =        12.604233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.61 K)
  nose potential ES     =       -13.152025
  nose kinetic   EPS    =         0.496699
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353513 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3778: real time    0.6383
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        803.59        796.99

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
     LOOP+:  cpu time    6.0442: real time    6.4751


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5902: real time    1.5905
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7654: real time    1.8048

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1048651E+00  (-0.8152116E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0614083 magnetization 

  free energy =  -0.461197554230E+03  energy without entropy=  -0.460949095456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1137
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0707: real time    1.0709
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1016238E-04  (-0.1018835E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0615013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.461197564393E+03  energy without entropy=  -0.460949112046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1311: real time    1.1314
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2560: real time    1.2716

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1651051E-07  (-0.2227106E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0615013 magnetization 

  free energy =  -0.461197564409E+03  energy without entropy=  -0.460949107278E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2935: real time    0.2938
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.18001  -629.12110  -626.11900    -1.05143    -0.54204    -0.64039
  Hartree     4.61881     4.41491     3.73903    -0.42273     0.04817    -0.82042
  E(xc)    -439.50630  -439.50642  -439.52795     0.00004    -0.00433     0.04168
  Local      22.60917    23.30712    25.14969     0.94663     0.44411     2.90204
  n-local   376.88875   376.88875   376.88875     0.00000     0.00000     0.00000
  augment    17.15121    17.15121    17.15121     0.00000     0.00000     0.00000
  Kinetic   621.01316   621.56605   621.69382    -0.09691     0.82880    -0.71386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68330     6.78904    11.06407    -0.62439     0.77471     0.76904
  in kB       2.41255     2.13175     3.47411    -0.19606     0.24326     0.24148
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.56 kB
  total pressure  =      5.24 kB
  Total+kin.     4.480       4.878       6.350      -0.289      -0.111       0.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19756441 eV

  energy  without entropy=     -460.94910728  energy(sigma->0) =     -461.07333584
 
 d Force =-0.1048391E+00[-0.129E+00,-0.809E-01]  d Energy =-0.1048549E+00 0.158E-04
 d Force =-0.2359788E+00[-0.284E+00,-0.188E+00]  d Ewald  =-0.2359850E+00 0.619E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.197564  see above
  kinetic energy EKIN   =        11.844433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.00 K)
  nose potential ES     =       -12.630147
  nose kinetic   EPS    =         0.634189
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349089 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.6162
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        802.77        797.77

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.981
     LOOP+:  cpu time    6.2667: real time    6.6705


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5220: real time    1.5223
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6977: real time    1.7343

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1149467E+00  (-0.6830251E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620986 magnetization 

  free energy =  -0.461082617706E+03  energy without entropy=  -0.460835207489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.2044
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0579: real time    1.0581
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3428: real time    1.3562

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6904687E-05  (-0.6905250E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0621938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  0.5888

  free energy =  -0.461082624610E+03  energy without entropy=  -0.460835204656E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2195: real time    0.2253
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0071: real time    1.0076
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2621

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.2770912E-07  (-0.1539338E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0621938 magnetization 

  free energy =  -0.461082624582E+03  energy without entropy=  -0.460835212500E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.05033  -629.02521  -626.09209    -1.01126    -0.42936    -0.65723
  Hartree     4.68939     4.46918     3.74097    -0.41504     0.06141    -0.86745
  E(xc)    -439.53824  -439.54226  -439.55869     0.00058    -0.00587     0.04328
  Local      22.37484    23.10628    25.12546     0.91848     0.38526     3.06741
  n-local   377.02323   377.02323   377.02323     0.00000     0.00000     0.00000
  augment    17.15675    17.15675    17.15675     0.00000     0.00000     0.00000
  Kinetic   621.13233   621.67227   621.77806    -0.13465     0.83598    -0.71819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.87648     6.94874    11.26219    -0.64189     0.84741     0.86782
  in kB       2.47321     2.18190     3.53632    -0.20155     0.26609     0.27250
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.40 kB
  total pressure  =      5.13 kB
  Total+kin.     4.398       4.763       6.227      -0.280      -0.061       0.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08262458 eV

  energy  without entropy=     -460.83521250  energy(sigma->0) =     -460.95891854
 
 d Force =-0.1149651E+00[-0.137E+00,-0.928E-01]  d Energy =-0.1149398E+00-0.253E-04
 d Force =-0.2524763E+00[-0.297E+00,-0.208E+00]  d Ewald  =-0.2524817E+00 0.545E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.082625  see above
  kinetic energy EKIN   =        11.052420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.39 K)
  nose potential ES     =       -12.054278
  nose kinetic   EPS    =         0.739797
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344686 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.5796
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        803.32        796.84

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.978
     LOOP+:  cpu time    6.4468: real time    6.8067


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1234
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4935: real time    1.4938
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6693: real time    1.7123

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1200079E+00  (-0.6499241E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0627952 magnetization 

  free energy =  -0.460962616698E+03  energy without entropy=  -0.460716198680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2645

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5830195E-05  (-0.5840037E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725

  free energy =  -0.460962622528E+03  energy without entropy=  -0.460716209823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8613: real time    0.8615
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9858: real time    0.9986

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.4597314E-07  (-0.1233344E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629036 magnetization 

  free energy =  -0.460962622482E+03  energy without entropy=  -0.460716206237E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2928: real time    0.2932
    FORHAR:  cpu time    0.2258: real time    0.2261
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.91042  -628.92583  -626.07261    -0.97057    -0.31448    -0.67411
  Hartree     4.76132     4.52198     3.74410    -0.40756     0.07575    -0.91082
  E(xc)    -439.57161  -439.57756  -439.58999     0.00123    -0.00734     0.04445
  Local      22.13623    22.90368    25.10066     0.89368     0.31855     3.21577
  n-local   377.16077   377.16077   377.16077     0.00000     0.00000     0.00000
  augment    17.16244    17.16244    17.16244     0.00000     0.00000     0.00000
  Kinetic   621.25350   621.78257   621.86339    -0.16989     0.83987    -0.71538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08074     7.11657    11.45727    -0.65311     0.91235     0.95991
  in kB       2.53735     2.23460     3.59758    -0.20508     0.28648     0.30141
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.02 kB
  Total+kin.     4.319       4.648       6.098      -0.270      -0.012       0.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96262248 eV

  energy  without entropy=     -460.71620624  energy(sigma->0) =     -460.83941436
 
 d Force =-0.1199984E+00[-0.140E+00,-0.996E-01]  d Energy =-0.1200021E+00 0.366E-05
 d Force =-0.2587784E+00[-0.300E+00,-0.218E+00]  d Ewald  =-0.2587829E+00 0.448E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0137

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.962622  see above
  kinetic energy EKIN   =        10.264159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.90 K)
  nose potential ES     =       -11.443944
  nose kinetic   EPS    =         0.802025
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340382 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5823
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        803.44        796.05

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.977
     LOOP+:  cpu time    5.8818: real time    6.2634


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5381: real time    1.5384
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7148: real time    1.7496

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1202720E+00  (-0.6125299E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0635018 magnetization 

  free energy =  -0.460842350535E+03  energy without entropy=  -0.460596860893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1133
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5897458E-05  (-0.5923234E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0636041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7276
  0.7276

  free energy =  -0.460842356432E+03  energy without entropy=  -0.460596858685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8603: real time    0.8606
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9946: real time    1.0055

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.4724143E-07  (-0.1023993E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0636041 magnetization 

  free energy =  -0.460842356385E+03  energy without entropy=  -0.460596865405E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3335: real time    0.3339
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.76553  -628.82553  -626.06224    -0.92978    -0.19837    -0.68964
  Hartree     4.83101     4.57461     3.74673    -0.40031     0.09098    -0.95005
  E(xc)    -439.60514  -439.61148  -439.62031     0.00195    -0.00870     0.04521
  Local      21.90173    22.70185    25.07994     0.87221     0.24562     3.34592
  n-local   377.29781   377.29781   377.29781     0.00000     0.00000     0.00000
  augment    17.16804    17.16804    17.16804     0.00000     0.00000     0.00000
  Kinetic   621.37413   621.89359   621.94497    -0.20209     0.84030    -0.70589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.29057     7.28741    11.64344    -0.65802     0.96984     1.04555
  in kB       2.60323     2.28824     3.65604    -0.20662     0.30453     0.32830
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.92 kB
  Total+kin.     4.248       4.537       5.968      -0.259       0.034       0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84235638 eV

  energy  without entropy=     -460.59686540  energy(sigma->0) =     -460.71961089
 
 d Force =-0.1202604E+00[-0.139E+00,-0.102E+00]  d Energy =-0.1202661E+00 0.568E-05
 d Force =-0.2555489E+00[-0.293E+00,-0.218E+00]  d Ewald  =-0.2555530E+00 0.409E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.842356  see above
  kinetic energy EKIN   =         9.508561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.43 K)
  nose potential ES     =       -10.818588
  nose kinetic   EPS    =         0.816097
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336287 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5691
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        804.06        796.37

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.975
     LOOP+:  cpu time    5.9449: real time    6.2887


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5687: real time    1.5689
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7442: real time    1.7822

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1161702E+00  (-0.8222622E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0641687 magnetization 

  free energy =  -0.460726186270E+03  energy without entropy=  -0.460481524574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5856086E-05  (-0.5866870E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  0.7065

  free energy =  -0.460726192126E+03  energy without entropy=  -0.460481536335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1104
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9626: real time    0.9629
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0898: real time    1.1025

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.5226138E-07  (-0.1079701E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642646 magnetization 

  free energy =  -0.460726192074E+03  energy without entropy=  -0.460481532099E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0621
    FORLOC:  cpu time    0.2148: real time    0.2148
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2929: real time    0.2932
    FORHAR:  cpu time    0.2247: real time    0.2248
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.62044  -628.72675  -626.06233    -0.88921    -0.08192    -0.70258
  Hartree     4.89847     4.62255     3.74855    -0.39341     0.10663    -0.98476
  E(xc)    -439.63757  -439.64365  -439.64834     0.00271    -0.00995     0.04558
  Local      21.67530    22.50909    25.06614     0.85429     0.16834     3.45713
  n-local   377.42455   377.42455   377.42455     0.00000     0.00000     0.00000
  augment    17.17332    17.17332    17.17332     0.00000     0.00000     0.00000
  Kinetic   621.49264   622.00178   622.01771    -0.23152     0.83754    -0.69029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49477     7.44940    11.80811    -0.65714     1.02065     1.12508
  in kB       2.66735     2.33911     3.70774    -0.20634     0.32048     0.35327
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.82 kB
  Total+kin.     4.185       4.434       5.842      -0.247       0.077       0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72619207 eV

  energy  without entropy=     -460.48153210  energy(sigma->0) =     -460.60386209
 
 d Force =-0.1161712E+00[-0.133E+00,-0.992E-01]  d Energy =-0.1161643E+00-0.687E-05
 d Force =-0.2437786E+00[-0.278E+00,-0.210E+00]  d Ewald  =-0.2437815E+00 0.292E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1412: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.726192  see above
  kinetic energy EKIN   =         8.807082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.63 K)
  nose potential ES     =       -10.196862
  nose kinetic   EPS    =         0.783528
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332445 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3732: real time    0.5605
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        804.22        796.52

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.975
     LOOP+:  cpu time    6.0644: real time    6.4231


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1250
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4468: real time    1.4470
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6220: real time    1.6667

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.1083636E+00  (-0.7522440E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0647741 magnetization 

  free energy =  -0.460617828508E+03  energy without entropy=  -0.460373895195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0684: real time    1.0686
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4292015E-05  (-0.4320970E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0648690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  0.7260

  free energy =  -0.460617832800E+03  energy without entropy=  -0.460373893884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8145: real time    0.8147
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9299: real time    0.9569

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4774438E-07  (-0.8039018E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0648690 magnetization 

  free energy =  -0.460617832752E+03  energy without entropy=  -0.460373898324E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.47934  -628.63170  -626.07385    -0.84904     0.03411    -0.71187
  Hartree     4.96046     4.66815     3.74765    -0.38682     0.12243    -1.01467
  E(xc)    -439.66778  -439.67382  -439.67330     0.00344    -0.01108     0.04558
  Local      21.46387    22.32600    25.06347     0.83967     0.08824     3.54902
  n-local   377.54331   377.54331   377.54331     0.00000     0.00000     0.00000
  augment    17.17814    17.17814    17.17814     0.00000     0.00000     0.00000
  Kinetic   621.60673   622.10512   622.07813    -0.25795     0.83150    -0.66913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69391     7.60371    11.95205    -0.65071     1.06520     1.19893
  in kB       2.72988     2.38756     3.75294    -0.20432     0.33447     0.37646
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.73 kB
  Total+kin.     4.133       4.341       5.722      -0.235       0.116       0.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61783275 eV

  energy  without entropy=     -460.37389832  energy(sigma->0) =     -460.49586554
 
 d Force =-0.1083867E+00[-0.124E+00,-0.928E-01]  d Energy =-0.1083593E+00-0.274E-04
 d Force =-0.2246280E+00[-0.256E+00,-0.193E+00]  d Ewald  =-0.2246304E+00 0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.617833  see above
  kinetic energy EKIN   =         8.174139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.97 K)
  nose potential ES     =        -9.596088
  nose kinetic   EPS    =         0.710909
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328873 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3785: real time    0.5542
    FEWALD:  cpu time    0.0236: real time    0.0241

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        803.83        796.05

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.975
     LOOP+:  cpu time    5.7874: real time    6.1472


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5601: real time    1.5603
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7349: real time    1.7727

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.9749965E-01  (-0.7001893E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0653256 magnetization 

  free energy =  -0.460520333150E+03  energy without entropy=  -0.460277005075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0469: real time    1.0473
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2407: real time    1.2571

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7014336E-05  (-0.6998924E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0654120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.460520340164E+03  energy without entropy=  -0.460277015103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9155: real time    0.9157
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0442: real time    1.0591

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1178705E-07  (-0.1251317E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0654120 magnetization 

  free energy =  -0.460520340152E+03  energy without entropy=  -0.460277012118E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.34578  -628.54233  -626.09747    -0.80941     0.14904    -0.71659
  Hartree     5.01720     4.70740     3.74447    -0.38055     0.13817    -1.03984
  E(xc)    -439.69490  -439.70153  -439.69485     0.00412    -0.01212     0.04524
  Local      21.27011    22.15931    25.07336     0.82832     0.00662     3.62186
  n-local   377.64498   377.64498   377.64498     0.00000     0.00000     0.00000
  augment    17.18248    17.18248    17.18248     0.00000     0.00000     0.00000
  Kinetic   621.71534   622.20142   622.12269    -0.28182     0.82253    -0.64313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87794     7.74023    12.06418    -0.63934     1.10424     1.26755
  in kB       2.78767     2.43043     3.78815    -0.20075     0.34673     0.39801
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.65 kB
  total pressure  =      4.65 kB
  Total+kin.     4.090       4.259       5.608      -0.222       0.152       0.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52034015 eV

  energy  without entropy=     -460.27701212  energy(sigma->0) =     -460.39867614
 
 d Force =-0.9751242E-01[-0.112E+00,-0.832E-01]  d Energy =-0.9749260E-01-0.198E-04
 d Force =-0.1992966E+00[-0.228E+00,-0.171E+00]  d Ewald  =-0.1992984E+00 0.179E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.520340  see above
  kinetic energy EKIN   =         7.618349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.70 K)
  nose potential ES     =        -9.031902
  nose kinetic   EPS    =         0.608335
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325559 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3777: real time    0.5630
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.29 KBytes
  max/ min on nodes  :        803.87        794.69

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.976
     LOOP+:  cpu time    6.0012: real time    6.3567


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5775: real time    1.5778
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7530: real time    1.7927

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.8405019E-01  (-0.6122344E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0658123 magnetization 

  free energy =  -0.460436289973E+03  energy without entropy=  -0.460193451382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0583: real time    1.0585
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5474317E-05  (-0.5498879E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0658835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068

  free energy =  -0.460436295447E+03  energy without entropy=  -0.460193450604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1146
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8732: real time    0.8734
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9865: real time    1.0167

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.9000814E-08  (-0.7919913E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0658835 magnetization 

  free energy =  -0.460436295438E+03  energy without entropy=  -0.460193454502E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2932: real time    0.2935
    FORHAR:  cpu time    0.2259: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.22272  -628.46036  -626.13354    -0.77036     0.26232    -0.71599
  Hartree     5.06665     4.74225     3.73723    -0.37456     0.15360    -1.06006
  E(xc)    -439.71818  -439.72609  -439.71288     0.00473    -0.01305     0.04461
  Local      21.09849    22.00906    25.09918     0.81998    -0.07527     3.67568
  n-local   377.72598   377.72598   377.72598     0.00000     0.00000     0.00000
  augment    17.18622    17.18622    17.18622     0.00000     0.00000     0.00000
  Kinetic   621.81648   622.28951   622.14904    -0.30302     0.81049    -0.61276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04143     7.85507    12.13973    -0.62323     1.13809     1.33148
  in kB       2.83900     2.46649     3.81187    -0.19569     0.35736     0.41808
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.54 kB
  total pressure  =      4.58 kB
  Total+kin.     4.056       4.187       5.501      -0.209       0.184       0.427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.43629544 eV

  energy  without entropy=     -460.19345450  energy(sigma->0) =     -460.31487497
 
 d Force =-0.8404692E-01[-0.972E-01,-0.709E-01]  d Energy =-0.8404471E-01-0.221E-05
 d Force =-0.1689587E+00[-0.195E+00,-0.142E+00]  d Ewald  =-0.1689599E+00 0.114E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.436295  see above
  kinetic energy EKIN   =         7.144003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.96 K)
  nose potential ES     =        -8.518037
  nose kinetic   EPS    =         0.487810
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322520 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3782: real time    0.5701
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        803.32        795.12

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.978
     LOOP+:  cpu time    5.9792: real time    6.3676


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1198
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5224: real time    1.5226
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6991: real time    1.7376

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.6858002E-01  (-0.5226342E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662085 magnetization 

  free energy =  -0.460367715429E+03  energy without entropy=  -0.460125237280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1112
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2790

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3624576E-05  (-0.3624728E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.460367719053E+03  energy without entropy=  -0.460125244160E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1172
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8168: real time    0.8170
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9438: real time    0.9618

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4358753E-07  (-0.7427999E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662706 magnetization 

  free energy =  -0.460367719010E+03  energy without entropy=  -0.460125240944E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.11249  -628.38725  -626.18218    -0.73189     0.37350    -0.70948
  Hartree     5.10906     4.76955     3.72656    -0.36884     0.16853    -1.07539
  E(xc)    -439.73706  -439.74681  -439.72737     0.00530    -0.01388     0.04373
  Local      20.95054    21.88021    25.14132     0.81454    -0.15645     3.71098
  n-local   377.80161   377.80161   377.80161     0.00000     0.00000     0.00000
  augment    17.18930    17.18930    17.18930     0.00000     0.00000     0.00000
  Kinetic   621.90911   622.36814   622.15498    -0.32203     0.79572    -0.57872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19858     7.96327    12.19273    -0.60291     1.16742     1.39110
  in kB       2.88835     2.50046     3.82851    -0.18931     0.36657     0.43681
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.45 kB
  total pressure  =      4.52 kB
  Total+kin.     4.035       4.131       5.405      -0.196       0.213       0.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.36771901 eV

  energy  without entropy=     -460.12524094  energy(sigma->0) =     -460.24647998
 
 d Force =-0.6858331E-01[-0.809E-01,-0.563E-01]  d Energy =-0.6857643E-01-0.688E-05
 d Force =-0.1347082E+00[-0.159E+00,-0.110E+00]  d Ewald  =-0.1347083E+00 0.140E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.367719  see above
  kinetic energy EKIN   =         6.752282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  209.79 K)
  nose potential ES     =        -8.066215
  nose kinetic   EPS    =         0.361827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319825 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3781: real time    0.5656
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        803.83        795.43

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.980
     LOOP+:  cpu time    5.8745: real time    6.2521


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4814: real time    1.4816
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6568: real time    1.6949

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.5159060E-01  (-0.4658836E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665173 magnetization 

  free energy =  -0.460316128450E+03  energy without entropy=  -0.460073893812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1148
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3359072E-05  (-0.3351213E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.460316131809E+03  energy without entropy=  -0.460073893687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.7877: real time    0.7878
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9137: real time    0.9270

 eigenvalue-minimisations  :   348
 total energy-change (2. order) : 0.1154558E-07  (-0.6181355E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665702 magnetization 

  free energy =  -0.460316131797E+03  energy without entropy=  -0.460073896441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2151: real time    0.2151
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01691  -628.32421  -626.24327    -0.69394     0.48219    -0.69659
  Hartree     5.14316     4.79131     3.71105    -0.36332     0.18287    -1.08585
  E(xc)    -439.75107  -439.76314  -439.73822     0.00583    -0.01458     0.04262
  Local      20.82897    21.77203    25.20196     0.81176    -0.23603     3.72824
  n-local   377.86113   377.86113   377.86113     0.00000     0.00000     0.00000
  augment    17.19169    17.19169    17.19169     0.00000     0.00000     0.00000
  Kinetic   621.99198   622.43681   622.13923    -0.33884     0.77818    -0.54144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33746     8.05413    12.21208    -0.57851     1.19263     1.44697
  in kB       2.93196     2.52899     3.83459    -0.18165     0.37448     0.45435
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.38 kB
  total pressure  =      4.48 kB
  Total+kin.     4.024       4.088       5.317      -0.182       0.238       0.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.31613180 eV

  energy  without entropy=     -460.07389644  energy(sigma->0) =     -460.19501412
 
 d Force =-0.5158602E-01[-0.631E-01,-0.401E-01]  d Energy =-0.5158721E-01 0.119E-05
 d Force =-0.9752132E-01[-0.121E+00,-0.743E-01]  d Ewald  =-0.9752106E-01-0.259E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0114

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.316132  see above
  kinetic energy EKIN   =         6.442508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  200.17 K)
  nose potential ES     =        -7.686116
  nose kinetic   EPS    =         0.242219
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317522 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3785: real time    0.5849
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        803.12        796.33

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.983
     LOOP+:  cpu time    5.8048: real time    6.1849


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1170
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.6079: real time    1.6081
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7832: real time    1.8204

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3343176E-01  (-0.5024315E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667347 magnetization 

  free energy =  -0.460282700047E+03  energy without entropy=  -0.460040586058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0470: real time    1.0472
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2385: real time    1.2563

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6236861E-05  (-0.6230371E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759

  free energy =  -0.460282706284E+03  energy without entropy=  -0.460040596140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1106
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8499: real time    0.8502
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9748: real time    0.9892

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3336481E-08  (-0.9507578E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667693 magnetization 

  free energy =  -0.460282706281E+03  energy without entropy=  -0.460040592967E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.93734  -628.27227  -626.31653    -0.65643     0.58809    -0.67693
  Hartree     5.16924     4.80497     3.69135    -0.35797     0.19640    -1.09157
  E(xc)    -439.75993  -439.77481  -439.74524     0.00636    -0.01517     0.04131
  Local      20.73442    21.68821    25.28085     0.81139    -0.31319     3.72815
  n-local   377.89418   377.89418   377.89418     0.00000     0.00000     0.00000
  augment    17.19328    17.19328    17.19328     0.00000     0.00000     0.00000
  Kinetic   622.06437   622.49471   622.10064    -0.35387     0.75813    -0.50146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44673     8.11679    12.18703    -0.55053     1.21426     1.49951
  in kB       2.96627     2.54867     3.82672    -0.17287     0.38128     0.47084
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =      4.44 kB
  Total+kin.     4.018       4.055       5.233      -0.168       0.260       0.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.28270628 eV

  energy  without entropy=     -460.04059297  energy(sigma->0) =     -460.16164962
 
 d Force =-0.3344357E-01[-0.444E-01,-0.224E-01]  d Energy =-0.3342552E-01-0.180E-04
 d Force =-0.5825434E-01[-0.804E-01,-0.361E-01]  d Ewald  =-0.5825334E-01-0.100E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.282706  see above
  kinetic energy EKIN   =         6.213089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  193.04 K)
  nose potential ES     =        -7.385395
  nose kinetic   EPS    =         0.139304
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315708 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3787: real time    0.6181
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        803.12        796.37

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.986
     LOOP+:  cpu time    5.9724: real time    6.3854


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5775: real time    1.5777
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7539: real time    1.7897

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1462543E-01  (-0.4364421E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0668420 magnetization 

  free energy =  -0.460268080857E+03  energy without entropy=  -0.460025974470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2833

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3725833E-05  (-0.3730045E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0668710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7278
  0.7278

  free energy =  -0.460268084583E+03  energy without entropy=  -0.460025976579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1079
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8840: real time    0.8842
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0077: real time    1.0191

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.7654307E-08  (-0.5688049E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0668710 magnetization 

  free energy =  -0.460268084590E+03  energy without entropy=  -0.460025978432E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0669
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2930: real time    0.2932
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87471  -628.23227  -626.40149    -0.61926     0.69092    -0.65022
  Hartree     5.18642     4.81232     3.66648    -0.35279     0.20899    -1.09257
  E(xc)    -439.76351  -439.78185  -439.74819     0.00688    -0.01567     0.03980
  Local      20.66849    21.62758    25.37910     0.81325    -0.38717     3.71125
  n-local   377.91014   377.91014   377.91014     0.00000     0.00000     0.00000
  augment    17.19407    17.19407    17.19407     0.00000     0.00000     0.00000
  Kinetic   622.12537   622.54181   622.03886    -0.36709     0.73552    -0.45909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53479     8.16032    12.12749    -0.51901     1.23258     1.54918
  in kB       2.99392     2.56234     3.80803    -0.16297     0.38703     0.48644
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.28 kB
  total pressure  =      4.40 kB
  Total+kin.     4.021       4.033       5.156      -0.154       0.280       0.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.26808459 eV

  energy  without entropy=     -460.02597843  energy(sigma->0) =     -460.14703151
 
 d Force =-0.1461803E-01[-0.253E-01,-0.397E-02]  d Energy =-0.1462169E-01 0.366E-05
 d Force =-0.1766928E-01[-0.392E-01, 0.381E-02]  d Ewald  =-0.1766788E-01-0.140E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.268085  see above
  kinetic energy EKIN   =         6.062103
  kin. lattice  EKIN_LAT=         0.000000  (temperature  188.35 K)
  nose potential ES     =        -7.169720
  nose kinetic   EPS    =         0.061293
  ---------------------------------------------------
  total energy   ETOTAL =      -461.314408 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3784: real time    0.5985
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.28        796.48

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.989
     LOOP+:  cpu time    6.0060: real time    6.3936


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1233
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4953: real time    1.4957
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6698: real time    1.7124

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4552788E-02  (-0.4097400E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0668536 magnetization 

  free energy =  -0.460272637370E+03  energy without entropy=  -0.460030422094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1107
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2759

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3429220E-05  (-0.3412680E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0668724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.460272640800E+03  energy without entropy=  -0.460030431327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1143
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.7998: real time    0.8002
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9248: real time    0.9411

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.2914476E-08  (-0.6240037E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0668724 magnetization 

  free energy =  -0.460272640802E+03  energy without entropy=  -0.460030427919E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2259: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.82957  -628.20494  -626.49752    -0.58230     0.79044    -0.61626
  Hartree     5.19519     4.81139     3.63726    -0.34776     0.22056    -1.08909
  E(xc)    -439.76188  -439.78448  -439.74671     0.00742    -0.01611     0.03814
  Local      20.63101    21.59273    25.49575     0.81714    -0.45750     3.67838
  n-local   377.90831   377.90831   377.90831     0.00000     0.00000     0.00000
  augment    17.19407    17.19407    17.19407     0.00000     0.00000     0.00000
  Kinetic   622.17483   622.57802   621.95347    -0.37878     0.71054    -0.41477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60046     8.18360    12.03313    -0.48427     1.24793     1.59641
  in kB       3.01454     2.56965     3.77840    -0.15206     0.39185     0.50127
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.26 kB
  total pressure  =      4.38 kB
  Total+kin.     4.031       4.021       5.085      -0.139       0.297       0.551


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27264080 eV

  energy  without entropy=     -460.03042792  energy(sigma->0) =     -460.15153436
 
 d Force = 0.4556511E-02[-0.590E-02, 0.150E-01]  d Energy = 0.4556212E-02 0.299E-06
 d Force = 0.2355419E-01[ 0.241E-02, 0.447E-01]  d Ewald  = 0.2355637E-01-0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.272641  see above
  kinetic energy EKIN   =         5.987858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  186.04 K)
  nose potential ES     =        -7.042820
  nose kinetic   EPS    =         0.013907
  ---------------------------------------------------
  total energy   ETOTAL =      -461.313696 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3773: real time    0.5305
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        803.44        796.29

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.993
     LOOP+:  cpu time    5.8090: real time    6.1561


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5711: real time    1.5713
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7448: real time    1.7825

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2376604E-01  (-0.4535222E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667689 magnetization 

  free energy =  -0.460296406839E+03  energy without entropy=  -0.460053978238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1127
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2754

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4839458E-05  (-0.4844702E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  0.6689

  free energy =  -0.460296411679E+03  energy without entropy=  -0.460053981083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1139
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8139: real time    0.8141
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9429: real time    0.9560

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.2983279E-07  (-0.6514557E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667742 magnetization 

  free energy =  -0.460296411708E+03  energy without entropy=  -0.460053982777E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2256: real time    0.2257
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80215  -628.19082  -626.60386    -0.54546     0.88643    -0.57489
  Hartree     5.19503     4.80392     3.60285    -0.34279     0.23104    -1.08116
  E(xc)    -439.75522  -439.78299  -439.74041     0.00798    -0.01652     0.03633
  Local      20.62263    21.58210    25.63127     0.82284    -0.52364     3.63009
  n-local   377.88367   377.88367   377.88367     0.00000     0.00000     0.00000
  augment    17.19326    17.19326    17.19326     0.00000     0.00000     0.00000
  Kinetic   622.21226   622.60361   621.84453    -0.38889     0.68316    -0.36870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63799     8.18125    11.89983    -0.44632     1.26046     1.64167
  in kB       3.02632     2.56891     3.73654    -0.14014     0.39579     0.51548
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.25 kB
  total pressure  =      4.36 kB
  Total+kin.     4.046       4.019       5.019      -0.124       0.311       0.573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.29641171 eV

  energy  without entropy=     -460.05398278  energy(sigma->0) =     -460.17519724
 
 d Force = 0.2376515E-01[ 0.133E-01, 0.342E-01]  d Energy = 0.2377091E-01-0.575E-05
 d Force = 0.6480102E-01[ 0.437E-01, 0.859E-01]  d Ewald  = 0.6480363E-01-0.261E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.296412  see above
  kinetic energy EKIN   =         5.989167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  186.08 K)
  nose potential ES     =        -7.006530
  nose kinetic   EPS    =         0.000169
  ---------------------------------------------------
  total energy   ETOTAL =      -461.313606 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.5726
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        803.83        795.90

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.996
     LOOP+:  cpu time    5.9278: real time    6.2781


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5255: real time    1.5258
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6997: real time    1.7392

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4272883E-01  (-0.4449778E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665802 magnetization 

  free energy =  -0.460339140504E+03  energy without entropy=  -0.460096387588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1140
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0907: real time    1.0909
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2819: real time    1.2981

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3156890E-05  (-0.3122822E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098

  free energy =  -0.460339143661E+03  energy without entropy=  -0.460096395826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.8624: real time    0.8626
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9876: real time    1.0039

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.6466507E-09  (-0.5666723E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665748 magnetization 

  free energy =  -0.460339143660E+03  energy without entropy=  -0.460096392660E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2156: real time    0.2157
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2258: real time    0.2261
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79236  -628.19039  -626.71956    -0.50859     0.97867    -0.52602
  Hartree     5.18665     4.78833     3.56424    -0.33787     0.24041    -1.06894
  E(xc)    -439.74386  -439.77761  -439.72892     0.00858    -0.01691     0.03438
  Local      20.64238    21.59743    25.78407     0.83012    -0.58523     3.56705
  n-local   377.84238   377.84238   377.84238     0.00000     0.00000     0.00000
  augment    17.19163    17.19163    17.19163     0.00000     0.00000     0.00000
  Kinetic   622.23778   622.61903   621.71218    -0.39760     0.65347    -0.32127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65310     8.15930    11.73453    -0.40535     1.27041     1.68520
  in kB       3.03107     2.56202     3.68464    -0.12728     0.39891     0.52915
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.26 kB
  total pressure  =      4.35 kB
  Total+kin.     4.068       4.028       4.958      -0.108       0.323       0.595


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.33914366 eV

  energy  without entropy=     -460.09639266  energy(sigma->0) =     -460.21776816
 
 d Force = 0.4271918E-01[ 0.321E-01, 0.533E-01]  d Energy = 0.4273195E-01-0.128E-04
 d Force = 0.1054756E+00[ 0.840E-01, 0.127E+00]  d Ewald  = 0.1054789E+00-0.323E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.339144  see above
  kinetic energy EKIN   =         6.065495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  188.45 K)
  nose potential ES     =        -7.060816
  nose kinetic   EPS    =         0.020323
  ---------------------------------------------------
  total energy   ETOTAL =      -461.314142 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3774: real time    0.5589
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        803.05        796.41

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.000
     LOOP+:  cpu time    5.9500: real time    6.3017


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4834: real time    1.4837
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6595: real time    1.6977

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.6109757E-01  (-0.4611690E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662961 magnetization 

  free energy =  -0.460400241232E+03  energy without entropy=  -0.460157065740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1117
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0679: real time    1.0681
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2565: real time    1.2737

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3604085E-05  (-0.3576406E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  0.5997

  free energy =  -0.460400244836E+03  energy without entropy=  -0.460157068864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8390: real time    0.8391
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9652: real time    0.9811

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2766865E-07  (-0.6158227E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662793 magnetization 

  free energy =  -0.460400244864E+03  energy without entropy=  -0.460157070526E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2939: real time    0.2942
    FORHAR:  cpu time    0.2259: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79981  -628.20399  -626.84351    -0.47159     1.06689    -0.46964
  Hartree     5.16981     4.76640     3.52075    -0.33295     0.24853    -1.05257
  E(xc)    -439.72835  -439.76839  -439.71207     0.00923    -0.01724     0.03228
  Local      20.69008    21.63669    25.95401     0.83882    -0.64177     3.48993
  n-local   377.77944   377.77944   377.77944     0.00000     0.00000     0.00000
  augment    17.18923    17.18923    17.18923     0.00000     0.00000     0.00000
  Kinetic   622.25128   622.62514   621.55688    -0.40482     0.62154    -0.27262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64019     8.11302    11.53324    -0.36129     1.27794     1.72739
  in kB       3.02701     2.54748     3.62143    -0.11345     0.40127     0.54240
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.28 kB
  total pressure  =      4.35 kB
  Total+kin.     4.096       4.045       4.903      -0.092       0.333       0.618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.40024486 eV

  energy  without entropy=     -460.15707053  energy(sigma->0) =     -460.27865769
 
 d Force = 0.6112523E-01[ 0.502E-01, 0.720E-01]  d Energy = 0.6110120E-01 0.240E-04
 d Force = 0.1449914E+00[ 0.123E+00, 0.167E+00]  d Ewald  = 0.1449951E+00-0.377E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.400245  see above
  kinetic energy EKIN   =         6.216936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  193.16 K)
  nose potential ES     =        -7.203792
  nose kinetic   EPS    =         0.071862
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315240 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3767: real time    0.5556
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.14 KBytes
  max/ min on nodes  :        802.89        796.48

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.004
     LOOP+:  cpu time    5.8570: real time    6.1997


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5171: real time    1.5173
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6912: real time    1.7317

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.7865147E-01  (-0.5110064E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0659133 magnetization 

  free energy =  -0.460478896310E+03  energy without entropy=  -0.460235196422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    1.0692: real time    1.0694
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4014720E-05  (-0.3981745E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0658855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6547
  0.6547

  free energy =  -0.460478900325E+03  energy without entropy=  -0.460235205549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1288
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8365: real time    0.8367
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9568: real time    0.9928

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2627758E-07  (-0.6480224E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0658855 magnetization 

  free energy =  -0.460478900351E+03  energy without entropy=  -0.460235203215E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2257: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.82380  -628.23183  -626.97439    -0.43433     1.15083    -0.40578
  Hartree     5.14517     4.73675     3.47348    -0.32804     0.25527    -1.03220
  E(xc)    -439.70939  -439.75518  -439.68995     0.00997    -0.01746     0.03005
  Local      20.76437    21.70094    26.13892     0.84879    -0.69280     3.39944
  n-local   377.70085   377.70085   377.70085     0.00000     0.00000     0.00000
  augment    17.18605    17.18605    17.18605     0.00000     0.00000     0.00000
  Kinetic   622.25304   622.62272   621.37932    -0.41066     0.58747    -0.22304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60480     8.04881    11.30279    -0.31427     1.28331     1.76847
  in kB       3.01590     2.52732     3.54907    -0.09868     0.40296     0.55530
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =      4.35 kB
  Total+kin.     4.131       4.074       4.854      -0.075       0.342       0.640


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47890035 eV

  energy  without entropy=     -460.23520321  energy(sigma->0) =     -460.35705178
 
 d Force = 0.7865189E-01[ 0.673E-01, 0.900E-01]  d Energy = 0.7865549E-01-0.360E-05
 d Force = 0.1827179E+00[ 0.160E+00, 0.206E+00]  d Ewald  = 0.1827222E+00-0.427E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0213

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.478900  see above
  kinetic energy EKIN   =         6.444029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  200.21 K)
  nose potential ES     =        -7.431715
  nose kinetic   EPS    =         0.149668
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316918 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5606
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        802.97        796.52

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.007
     LOOP+:  cpu time    5.8900: real time    6.2760


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4780: real time    1.4782
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6522: real time    1.6938

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.9497068E-01  (-0.5464087E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0654389 magnetization 

  free energy =  -0.460573871009E+03  energy without entropy=  -0.460329555320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1045: real time    1.1047
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2946: real time    1.3081

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2753865E-05  (-0.2729574E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0654013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.460573873763E+03  energy without entropy=  -0.460329557816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8061: real time    0.8064
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9312: real time    0.9460

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.2391062E-07  (-0.4724176E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0654013 magnetization 

  free energy =  -0.460573873786E+03  energy without entropy=  -0.460329559597E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2935: real time    0.2936
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86333  -628.27402  -627.11067    -0.39673     1.23016    -0.33455
  Hartree     5.11293     4.70116     3.42221    -0.32309     0.26058    -1.00802
  E(xc)    -439.68783  -439.73759  -439.66295     0.01079    -0.01753     0.02768
  Local      20.86409    21.78764    26.33769     0.85981    -0.73797     3.29624
  n-local   377.60164   377.60164   377.60164     0.00000     0.00000     0.00000
  augment    17.18215    17.18215    17.18215     0.00000     0.00000     0.00000
  Kinetic   622.24340   622.61319   621.18050    -0.41495     0.55134    -0.17257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54155     7.96268    11.03908    -0.26417     1.28657     1.80877
  in kB       2.99604     2.50028     3.46627    -0.08295     0.40398     0.56795
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.38 kB
  total pressure  =      4.37 kB
  Total+kin.     4.173       4.113       4.811      -0.058       0.348       0.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.57387379 eV

  energy  without entropy=     -460.32955960  energy(sigma->0) =     -460.45171669
 
 d Force = 0.9498274E-01[ 0.830E-01, 0.107E+00]  d Energy = 0.9497344E-01 0.931E-05
 d Force = 0.2179896E+00[ 0.193E+00, 0.243E+00]  d Ewald  = 0.2179946E+00-0.492E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.573874  see above
  kinetic energy EKIN   =         6.747501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  209.64 K)
  nose potential ES     =        -7.738974
  nose kinetic   EPS    =         0.246269
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319077 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3743: real time    0.5490
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        803.20        796.02

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.011
     LOOP+:  cpu time    5.8467: real time    6.1902


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4815: real time    1.4818
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6562: real time    1.6936

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1097422E+00  (-0.6113159E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0648809 magnetization 

  free energy =  -0.460683615991E+03  energy without entropy=  -0.460438586465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1119
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    1.0686: real time    1.0690
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2567: real time    1.2740

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3997648E-05  (-0.3957281E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0648321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.5982

  free energy =  -0.460683619988E+03  energy without entropy=  -0.460438598808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8499: real time    0.8502
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9765: real time    0.9913

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4015919E-07  (-0.7425873E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0648321 magnetization 

  free energy =  -0.460683620029E+03  energy without entropy=  -0.460438594809E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2118: real time    0.2119
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.91702  -628.33049  -627.25056    -0.35870     1.30451    -0.25615
  Hartree     5.07403     4.65865     3.36821    -0.31811     0.26433    -0.98025
  E(xc)    -439.66457  -439.71524  -439.63173     0.01167    -0.01741     0.02519
  Local      20.98694    21.89696    26.54740     0.87172    -0.77687     3.18115
  n-local   377.48444   377.48444   377.48444     0.00000     0.00000     0.00000
  augment    17.17756    17.17756    17.17756     0.00000     0.00000     0.00000
  Kinetic   622.22314   622.59793   620.96163    -0.41765     0.51329    -0.12145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45303     7.85833    10.74546    -0.21107     1.28785     1.84849
  in kB       2.96825     2.46751     3.37407    -0.06628     0.40438     0.58042
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.45 kB
  total pressure  =      4.39 kB
  Total+kin.     4.221       4.163       4.774      -0.040       0.354       0.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68362003 eV

  energy  without entropy=     -460.43859481  energy(sigma->0) =     -460.56110742
 
 d Force = 0.1097420E+00[ 0.969E-01, 0.123E+00]  d Energy = 0.1097462E+00-0.421E-05
 d Force = 0.2500460E+00[ 0.224E+00, 0.276E+00]  d Ewald  = 0.2500514E+00-0.535E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.683620  see above
  kinetic energy EKIN   =         7.127772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.46 K)
  nose potential ES     =        -8.118069
  nose kinetic   EPS    =         0.352240
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321677 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3742: real time    0.5634
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6405.66 KBytes
  max/ min on nodes  :        803.79        796.29

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.014
     LOOP+:  cpu time    5.8583: real time    6.2135


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4799: real time    1.4801
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6562: real time    1.6968

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1225202E+00  (-0.6764371E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0642477 magnetization 

  free energy =  -0.460806140167E+03  energy without entropy=  -0.460560312846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1062: real time    0.1254
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0802: real time    1.0804
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2790: real time    1.3004

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4235411E-05  (-0.4189155E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.460806144402E+03  energy without entropy=  -0.460560318290E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1064: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8494: real time    0.8500
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9843: real time    0.9935

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.5181755E-07  (-0.7449246E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641886 magnetization 

  free energy =  -0.460806144454E+03  energy without entropy=  -0.460560319741E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2259: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.98312  -628.40100  -627.39200    -0.32018     1.37346    -0.17089
  Hartree     5.02878     4.61132     3.31136    -0.31303     0.26648    -0.94911
  E(xc)    -439.64033  -439.68799  -439.59722     0.01253    -0.01710     0.02263
  Local      21.13088    22.02549    26.76624     0.88424    -0.80915     3.05499
  n-local   377.35862   377.35862   377.35862     0.00000     0.00000     0.00000
  augment    17.17237    17.17237    17.17237     0.00000     0.00000     0.00000
  Kinetic   622.19282   622.57893   620.72459    -0.41846     0.47347    -0.06969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34853     7.74625    10.43247    -0.15490     1.28716     1.88793
  in kB       2.93543     2.43232     3.27579    -0.04864     0.40417     0.59281
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.54 kB
  total pressure  =      4.42 kB
  Total+kin.     4.280       4.228       4.747      -0.021       0.357       0.711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80614445 eV

  energy  without entropy=     -460.56031974  energy(sigma->0) =     -460.68323210
 
 d Force = 0.1225278E+00[ 0.109E+00, 0.136E+00]  d Energy = 0.1225244E+00 0.334E-05
 d Force = 0.2780481E+00[ 0.250E+00, 0.306E+00]  d Ewald  = 0.2780542E+00-0.612E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2196


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.806144  see above
  kinetic energy EKIN   =         7.584322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.64 K)
  nose potential ES     =        -8.559604
  nose kinetic   EPS    =         0.456797
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324630 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3776: real time    0.5844
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6406.25 KBytes
  max/ min on nodes  :        803.71        796.60

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.016
     LOOP+:  cpu time    5.9075: real time    6.3045


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1282
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4989: real time    1.4991
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6740: real time    1.7219

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1328976E+00  (-0.7490942E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0635526 magnetization 

  free energy =  -0.460939041999E+03  energy without entropy=  -0.460692328012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1720: real time    0.1907
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0716: real time    1.0719
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3365: real time    1.3569

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3884008E-05  (-0.3819868E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0634832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5983
  0.5983

  free energy =  -0.460939045883E+03  energy without entropy=  -0.460692342302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1136
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8387: real time    0.8390
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9639: real time    0.9810

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3478954E-07  (-0.7337464E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0634832 magnetization 

  free energy =  -0.460939045918E+03  energy without entropy=  -0.460692337384E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2929: real time    0.2931
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.05945  -628.48512  -627.53262    -0.28114     1.43649    -0.07917
  Hartree     4.97861     4.55849     3.25327    -0.30783     0.26694    -0.91492
  E(xc)    -439.61555  -439.65610  -439.56049     0.01334    -0.01663     0.02001
  Local      21.29219    22.17257    26.99021     0.89718    -0.83438     2.91881
  n-local   377.21924   377.21924   377.21924     0.00000     0.00000     0.00000
  augment    17.16671    17.16671    17.16671     0.00000     0.00000     0.00000
  Kinetic   622.15373   622.55797   620.47189    -0.41724     0.43210    -0.01752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.22400     7.62227    10.09672    -0.09569     1.28452     1.92721
  in kB       2.89633     2.39339     3.17036    -0.03005     0.40334     0.60514
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.46 kB
  Total+kin.     4.348       4.305       4.729      -0.002       0.360       0.735


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93904592 eV

  energy  without entropy=     -460.69233738  energy(sigma->0) =     -460.81569165
 
 d Force = 0.1329229E+00[ 0.118E+00, 0.148E+00]  d Energy = 0.1329015E+00 0.214E-04
 d Force = 0.3010632E+00[ 0.270E+00, 0.332E+00]  d Ewald  = 0.3010696E+00-0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.939046  see above
  kinetic energy EKIN   =         8.114878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.12 K)
  nose potential ES     =        -9.052297
  nose kinetic   EPS    =         0.548593
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327871 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3772: real time    0.5869
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        803.91        795.51

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.019
     LOOP+:  cpu time    5.9482: real time    6.3378


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1144
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4281: real time    1.4285
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6038: real time    1.6373

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1404326E+00  (-0.8246696E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0628099 magnetization 

  free energy =  -0.461079478506E+03  energy without entropy=  -0.460831805597E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1102
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0796: real time    1.0798
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2667: real time    1.2831

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3578010E-05  (-0.3523294E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0627243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.461079482084E+03  energy without entropy=  -0.460831808464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.2304
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8616: real time    0.8619
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9818: real time    1.1211

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4636149E-07  (-0.6482906E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0627243 magnetization 

  free energy =  -0.461079482130E+03  energy without entropy=  -0.460831811018E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2931: real time    0.2934
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.14338  -628.58214  -627.66975    -0.24158     1.49305     0.01841
  Hartree     4.92402     4.50240     3.19414    -0.30256     0.26556    -0.87799
  E(xc)    -439.59019  -439.62053  -439.52289     0.01406    -0.01601     0.01732
  Local      21.46769    22.33416    27.21634     0.91036    -0.85208     2.77377
  n-local   377.06282   377.06282   377.06282     0.00000     0.00000     0.00000
  augment    17.16064    17.16064    17.16064     0.00000     0.00000     0.00000
  Kinetic   622.10671   622.53725   620.20653    -0.41360     0.38950     0.03513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07682     7.48310     9.73635    -0.03333     1.28003     1.96664
  in kB       2.85012     2.34969     3.05721    -0.01046     0.40193     0.61752
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.51 kB
  Total+kin.     4.424       4.393       4.719       0.017       0.360       0.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07948213 eV

  energy  without entropy=     -460.83181102  energy(sigma->0) =     -460.95564657
 
 d Force = 0.1404452E+00[ 0.124E+00, 0.157E+00]  d Energy = 0.1404362E+00 0.895E-05
 d Force = 0.3180801E+00[ 0.285E+00, 0.352E+00]  d Ewald  = 0.3180870E+00-0.691E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.079482  see above
  kinetic energy EKIN   =         8.714373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.75 K)
  nose potential ES     =        -9.583040
  nose kinetic   EPS    =         0.616760
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331390 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3779: real time    0.5579
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        803.05        795.98

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.020
     LOOP+:  cpu time    5.8379: real time    6.3131


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4250: real time    1.4253
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6003: real time    1.6378

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.1445494E+00  (-0.9027915E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0620252 magnetization 

  free energy =  -0.461224031519E+03  energy without entropy=  -0.460975321042E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0806: real time    1.0808
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2872

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3817050E-05  (-0.3738165E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0619370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.461224035336E+03  energy without entropy=  -0.460975334385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8546: real time    0.8548
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9795: real time    0.9949

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2308434E-07  (-0.8138366E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0619370 magnetization 

  free energy =  -0.461224035359E+03  energy without entropy=  -0.460975329811E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2154: real time    0.2155
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2936: real time    0.2940
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.23182  -628.69108  -627.80042    -0.20155     1.54254     0.12114
  Hartree     4.86690     4.44278     3.13596    -0.29716     0.26228    -0.83873
  E(xc)    -439.56385  -439.58263  -439.48570     0.01468    -0.01526     0.01454
  Local      21.65207    22.50859    27.43943     0.92344    -0.86187     2.62121
  n-local   376.90217   376.90217   376.90217     0.00000     0.00000     0.00000
  augment    17.15436    17.15436    17.15436     0.00000     0.00000     0.00000
  Kinetic   622.05381   622.51892   619.93252    -0.40735     0.34593     0.08807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.92214     7.34162     9.36682     0.03206     1.27362     2.00623
  in kB       2.80155     2.30527     2.94118     0.01007     0.39992     0.62996
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.57 kB
  Total+kin.     4.511       4.493       4.719       0.036       0.360       0.787


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22403536 eV

  energy  without entropy=     -460.97532981  energy(sigma->0) =     -461.09968259
 
 d Force = 0.1445707E+00[ 0.127E+00, 0.162E+00]  d Energy = 0.1445532E+00 0.175E-04
 d Force = 0.3280512E+00[ 0.291E+00, 0.365E+00]  d Ewald  = 0.3280592E+00-0.803E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.224035  see above
  kinetic energy EKIN   =         9.373789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.24 K)
  nose potential ES     =       -10.137025
  nose kinetic   EPS    =         0.652139
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335132 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3782: real time    0.5593
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.01        796.60

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.021
     LOOP+:  cpu time    5.8344: real time    6.1809


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.4885: real time    1.4887
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6638: real time    1.7032

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1448376E+00  (-0.1003137E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0612447 magnetization 

  free energy =  -0.461368872980E+03  energy without entropy=  -0.461119065038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0807: real time    1.0809
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2617: real time    1.2904

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5219681E-05  (-0.5160377E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.461368878199E+03  energy without entropy=  -0.461119072537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1105
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9055: real time    0.9057
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0306: real time    1.0444

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7156132E-07  (-0.9296076E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611439 magnetization 

  free energy =  -0.461368878271E+03  energy without entropy=  -0.461119074484E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.32122  -628.81062  -627.92144    -0.16113     1.58430     0.22808
  Hartree     4.80834     4.38237     3.07919    -0.29169     0.25693    -0.79764
  E(xc)    -439.53612  -439.54397  -439.45008     0.01515    -0.01441     0.01167
  Local      21.84063    22.69066    27.65527     0.93619    -0.86331     2.46276
  n-local   376.74123   376.74123   376.74123     0.00000     0.00000     0.00000
  augment    17.14804    17.14804    17.14804     0.00000     0.00000     0.00000
  Kinetic   621.99638   622.50552   619.65459    -0.39803     0.30189     0.14135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76579     7.20174     8.99531     0.10050     1.26539     2.04621
  in kB       2.75245     2.26134     2.82452     0.03156     0.39733     0.64251
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.65 kB
  Total+kin.     4.610       4.604       4.731       0.056       0.358       0.813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36887827 eV

  energy  without entropy=     -461.11907448  energy(sigma->0) =     -461.24397638
 
 d Force = 0.1448755E+00[ 0.126E+00, 0.164E+00]  d Energy = 0.1448429E+00 0.326E-04
 d Force = 0.3299403E+00[ 0.290E+00, 0.370E+00]  d Ewald  = 0.3299485E+00-0.821E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.368878  see above
  kinetic energy EKIN   =        10.079145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.15 K)
  nose potential ES     =       -10.697967
  nose kinetic   EPS    =         0.648641
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339059 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3772: real time    0.5715
    FEWALD:  cpu time    0.0237: real time    0.0270

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        802.66        796.76

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.022
     LOOP+:  cpu time    5.9358: real time    6.3359


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.3458: real time    1.3460
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5215: real time    1.5587

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.1409659E+00  (-0.1040838E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604671 magnetization 

  free energy =  -0.461509844051E+03  energy without entropy=  -0.461258878584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0924: real time    1.0925
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2819: real time    1.3002

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4252139E-05  (-0.4157381E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0603613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  0.6416

  free energy =  -0.461509848303E+03  energy without entropy=  -0.461258896150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8783: real time    0.8785
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0074: real time    1.0218

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3737841E-07  (-0.9028800E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0603613 magnetization 

  free energy =  -0.461509848340E+03  energy without entropy=  -0.461258889700E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2940: real time    0.2944
    FORHAR:  cpu time    0.2257: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.40760  -628.93909  -628.02941    -0.12046     1.61766     0.33810
  Hartree     4.75035     4.32107     3.02621    -0.28604     0.24946    -0.75525
  E(xc)    -439.50715  -439.50595  -439.41676     0.01547    -0.01350     0.00874
  Local      22.02713    22.87784    27.85725     0.94820    -0.85613     2.30023
  n-local   376.58731   376.58731   376.58731     0.00000     0.00000     0.00000
  augment    17.14182    17.14182    17.14182     0.00000     0.00000     0.00000
  Kinetic   621.93625   622.49912   619.37861    -0.38541     0.25781     0.19471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61662     7.07064     8.63353     0.17176     1.25530     2.08653
  in kB       2.70561     2.22018     2.71092     0.05393     0.39416     0.65517
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.73 kB
  Total+kin.     4.719       4.725       4.755       0.076       0.356       0.839


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50984834 eV

  energy  without entropy=     -461.25888970  energy(sigma->0) =     -461.38436902
 
 d Force = 0.1409734E+00[ 0.120E+00, 0.162E+00]  d Energy = 0.1409701E+00 0.336E-05
 d Force = 0.3228212E+00[ 0.279E+00, 0.366E+00]  d Ewald  = 0.3228298E+00-0.864E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.509848  see above
  kinetic energy EKIN   =        10.810610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.88 K)
  nose potential ES     =       -11.248457
  nose kinetic   EPS    =         0.604528
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343168 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3780: real time    0.5657
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        802.89        796.64

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.022
     LOOP+:  cpu time    5.7925: real time    6.1523


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4824: real time    1.4827
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6582: real time    1.6960

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1325436E+00  (-0.1156319E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0597288 magnetization 

  free energy =  -0.461642391902E+03  energy without entropy=  -0.461390231221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0811: real time    1.0813
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2702: real time    1.2878

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6186288E-05  (-0.6111583E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0596186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6019
  0.6019

  free energy =  -0.461642398089E+03  energy without entropy=  -0.461390242434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1079
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9167: real time    0.9168
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0392: real time    1.0536

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6746541E-07  (-0.1149554E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0596186 magnetization 

  free energy =  -0.461642398156E+03  energy without entropy=  -0.461390243933E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2936: real time    0.2937
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.48670  -629.07449  -628.12093    -0.07977     1.64196     0.44990
  Hartree     4.69447     4.26217     2.97746    -0.28023     0.23979    -0.71221
  E(xc)    -439.47796  -439.46980  -439.38581     0.01566    -0.01255     0.00580
  Local      22.20589    23.06367    28.04044     0.95910    -0.84012     2.13560
  n-local   376.44027   376.44027   376.44027     0.00000     0.00000     0.00000
  augment    17.13589    17.13589    17.13589     0.00000     0.00000     0.00000
  Kinetic   621.87462   622.50232   619.11133    -0.36910     0.21436     0.24826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47499     6.94853     8.28715     0.24567     1.24344     2.12736
  in kB       2.66114     2.18183     2.60216     0.07714     0.39044     0.66799
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      4.82 kB
  Total+kin.     4.834       4.849       4.788       0.096       0.352       0.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64239816 eV

  energy  without entropy=     -461.39024393  energy(sigma->0) =     -461.51632104
 
 d Force = 0.1325394E+00[ 0.110E+00, 0.155E+00]  d Energy = 0.1325498E+00-0.104E-04
 d Force = 0.3060049E+00[ 0.259E+00, 0.353E+00]  d Ewald  = 0.3060139E+00-0.903E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.642398  see above
  kinetic energy EKIN   =        11.542118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.61 K)
  nose potential ES     =       -11.770450
  nose kinetic   EPS    =         0.523371
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347359 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3782: real time    0.5240
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        802.62        797.15

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.021
     LOOP+:  cpu time    5.9591: real time    6.2664


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5565: real time    1.5567
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7316: real time    1.7738

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1195058E+00  (-0.1278036E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0590422 magnetization 

  free energy =  -0.461761903858E+03  energy without entropy=  -0.461508516708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1328: real time    1.1332
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3220: real time    1.3379

 eigenvalue-minimisations  :   596
 total energy-change (2. order) :-0.7979588E-05  (-0.7880242E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0589392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  0.6869

  free energy =  -0.461761911838E+03  energy without entropy=  -0.461508540269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9726: real time    0.9731
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1054: real time    1.1215

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8649704E-07  (-0.1520660E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0589392 magnetization 

  free energy =  -0.461761911924E+03  energy without entropy=  -0.461508533198E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2936: real time    0.2941
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.55409  -629.21448  -628.19270    -0.03932     1.65659     0.56199
  Hartree     4.64291     4.20564     2.93549    -0.27423     0.22788    -0.66920
  E(xc)    -439.45043  -439.43702  -439.35702     0.01574    -0.01158     0.00294
  Local      22.37019    23.24513    28.19747     0.96854    -0.81518     1.97117
  n-local   376.30615   376.30615   376.30615     0.00000     0.00000     0.00000
  augment    17.13046    17.13046    17.13046     0.00000     0.00000     0.00000
  Kinetic   621.81322   622.51636   618.86071    -0.34902     0.17215     0.30167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34690     6.84073     7.96908     0.32171     1.22986     2.16856
  in kB       2.62092     2.14799     2.50229     0.10102     0.38617     0.68093
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.49 kB
  total pressure  =      4.92 kB
  Total+kin.     4.951       4.971       4.829       0.115       0.347       0.891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76191192 eV

  energy  without entropy=     -461.50853320  energy(sigma->0) =     -461.63522256
 
 d Force = 0.1195181E+00[ 0.954E-01, 0.144E+00]  d Energy = 0.1195138E+00 0.430E-05
 d Force = 0.2791459E+00[ 0.229E+00, 0.330E+00]  d Ewald  = 0.2791550E+00-0.904E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1955


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.761912  see above
  kinetic energy EKIN   =        12.242002
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.35 K)
  nose potential ES     =       -12.245910
  nose kinetic   EPS    =         0.414361
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351459 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3779: real time    0.5887
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        802.34        797.11

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.019
     LOOP+:  cpu time    6.1439: real time    6.5259


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1220
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6030: real time    1.6032
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.7788: real time    1.8251

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1021269E+00  (-0.1400555E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0584344 magnetization 

  free energy =  -0.461864038713E+03  energy without entropy=  -0.461609425932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2642

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1256606E-04  (-0.1252054E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0583324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  0.6830

  free energy =  -0.461864051279E+03  energy without entropy=  -0.461609440048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1110
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0626: real time    1.0628
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1854: real time    1.2024

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1490662E-06  (-0.2038892E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0583324 magnetization 

  free energy =  -0.461864051428E+03  energy without entropy=  -0.461609444300E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2939: real time    0.2942
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.60545  -629.35649  -628.24177     0.00053     1.66104     0.67275
  Hartree     4.59727     4.15515     2.90056    -0.26808     0.21365    -0.62699
  E(xc)    -439.42631  -439.40975  -439.33002     0.01569    -0.01060     0.00020
  Local      22.51421    23.41523    28.32351     0.97609    -0.78131     1.80916
  n-local   376.18744   376.18744   376.18744     0.00000     0.00000     0.00000
  augment    17.12558    17.12558    17.12558     0.00000     0.00000     0.00000
  Kinetic   621.75272   622.54293   618.63458    -0.32500     0.13191     0.35493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23396     6.74860     7.68838     0.39923     1.21469     2.21005
  in kB       2.58546     2.11906     2.41415     0.12536     0.38141     0.69395
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.63 kB
  total pressure  =      5.01 kB
  Total+kin.     5.065       5.084       4.874       0.134       0.341       0.914


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86405143 eV

  energy  without entropy=     -461.60944430  energy(sigma->0) =     -461.73674786
 
 d Force = 0.1021206E+00[ 0.766E-01, 0.128E+00]  d Energy = 0.1021395E+00-0.189E-04
 d Force = 0.2424127E+00[ 0.189E+00, 0.296E+00]  d Ewald  = 0.2424220E+00-0.925E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1930


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.864051  see above
  kinetic energy EKIN   =        12.874680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.01 K)
  nose potential ES     =       -12.657591
  nose kinetic   EPS    =         0.291658
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355305 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3781: real time    0.5869
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.24        797.30

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.017
     LOOP+:  cpu time    6.1983: real time    6.5813


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1237
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    1.6131: real time    1.6133
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7885: real time    1.8329

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.8066057E-01  (-0.1473065E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0579017 magnetization 

  free energy =  -0.461944711847E+03  energy without entropy=  -0.461688881508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1105
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0471: real time    1.0473
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2360: real time    1.2518

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1559161E-04  (-0.1551825E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0578169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  0.6117

  free energy =  -0.461944727439E+03  energy without entropy=  -0.461688908168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0406: real time    1.0410
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1678: real time    1.1844

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1685175E-06  (-0.2472107E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0578169 magnetization 

  free energy =  -0.461944727607E+03  energy without entropy=  -0.461688902538E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.63673  -629.49777  -628.26578     0.03938     1.65496     0.78049
  Hartree     4.55960     4.11007     2.87552    -0.26164     0.19717    -0.58623
  E(xc)    -439.40649  -439.39049  -439.30496     0.01555    -0.00958    -0.00236
  Local      22.63161    23.57183    28.41149     0.98134    -0.73868     1.65200
  n-local   376.09779   376.09779   376.09779     0.00000     0.00000     0.00000
  augment    17.12143    17.12143    17.12143     0.00000     0.00000     0.00000
  Kinetic   621.69475   622.58188   618.44113    -0.29739     0.09410     0.40749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15048     6.68324     7.46512     0.47724     1.19797     2.25139
  in kB       2.55925     2.09853     2.34405     0.14985     0.37616     0.70694
  external pressure =        2.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.76 kB
  total pressure  =      5.09 kB
  Total+kin.     5.171       5.182       4.923       0.152       0.334       0.935


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.94472761 eV

  energy  without entropy=     -461.68890254  energy(sigma->0) =     -461.81681507
 
 d Force = 0.8064908E-01[ 0.539E-01, 0.107E+00]  d Energy = 0.8067618E-01-0.271E-04
 d Force = 0.1965582E+00[ 0.140E+00, 0.253E+00]  d Ewald  = 0.1965673E+00-0.907E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2272


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.944728  see above
  kinetic energy EKIN   =        13.403351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.44 K)
  nose potential ES     =       -12.989916
  nose kinetic   EPS    =         0.172668
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358624 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3789: real time    0.6003
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.61 KBytes
  max/ min on nodes  :        803.01        796.76

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
     LOOP+:  cpu time    6.1790: real time    6.6087


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5979: real time    1.5982
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7733: real time    1.8124

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.5572353E-01  (-0.1448916E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0574922 magnetization 

  free energy =  -0.462000450971E+03  energy without entropy=  -0.461743449842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0830: real time    1.0832
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2733: real time    1.2929

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1799427E-04  (-0.1793490E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0574226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  0.7473

  free energy =  -0.462000468966E+03  energy without entropy=  -0.461743460585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1123
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0501: real time    1.0504
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1750: real time    1.1903

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2348311E-06  (-0.2847204E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0574226 magnetization 

  free energy =  -0.462000469200E+03  energy without entropy=  -0.461743468130E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.64455  -629.63557  -628.26318     0.07677     1.63817     0.88353
  Hartree     4.53125     4.07428     2.85960    -0.25494     0.17852    -0.54768
  E(xc)    -439.39102  -439.38103  -439.28267     0.01540    -0.00852    -0.00476
  Local      22.71755    23.70800    28.45925     0.98370    -0.68779     1.50191
  n-local   376.02246   376.02246   376.02246     0.00000     0.00000     0.00000
  augment    17.11827    17.11827    17.11827     0.00000     0.00000     0.00000
  Kinetic   621.64021   622.63411   618.28734    -0.26632     0.05959     0.45913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08267     6.62903     7.28957     0.55460     1.17997     2.29214
  in kB       2.53796     2.08151     2.28892     0.17414     0.37051     0.71973
  external pressure =        2.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.86 kB
  total pressure  =      5.16 kB
  Total+kin.     5.257       5.253       4.965       0.170       0.327       0.953


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00046920 eV

  energy  without entropy=     -461.74346813  energy(sigma->0) =     -461.87196867
 
 d Force = 0.5573334E-01[ 0.280E-01, 0.835E-01]  d Energy = 0.5574159E-01-0.825E-05
 d Force = 0.1430138E+00[ 0.844E-01, 0.202E+00]  d Ewald  = 0.1430221E+00-0.829E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.000469  see above
  kinetic energy EKIN   =        13.793882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.57 K)
  nose potential ES     =       -13.229873
  nose kinetic   EPS    =         0.075342
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361118 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3775: real time    0.5637
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        802.81        796.48

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.011
     LOOP+:  cpu time    6.2019: real time    6.5748


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5595: real time    1.5598
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7386: real time    1.7743

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2840651E-01  (-0.1274990E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0572247 magnetization 

  free energy =  -0.462028875473E+03  energy without entropy=  -0.461770759515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0717: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1276640E-04  (-0.1269659E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0571689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7388
  0.7388

  free energy =  -0.462028888240E+03  energy without entropy=  -0.461770784552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1313: real time    1.1315
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2733

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1262974E-06  (-0.2619793E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0571689 magnetization 

  free energy =  -0.462028888366E+03  energy without entropy=  -0.461770776966E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.62640  -629.76729  -628.23345     0.11220     1.61075     0.98029
  Hartree     4.51382     4.04690     2.85509    -0.24798     0.15779    -0.51191
  E(xc)    -439.38026  -439.38116  -439.26481     0.01528    -0.00749    -0.00705
  Local      22.76766    23.82228    28.46252     0.98302    -0.62910     1.36109
  n-local   375.97624   375.97624   375.97624     0.00000     0.00000     0.00000
  augment    17.11625    17.11625    17.11625     0.00000     0.00000     0.00000
  Kinetic   621.59004   622.69857   618.17941    -0.23268     0.02872     0.50895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04586     6.60029     7.17975     0.62985     1.16067     2.33136
  in kB       2.52640     2.07249     2.25444     0.19777     0.36445     0.73205
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.92 kB
  total pressure  =      5.21 kB
  Total+kin.     5.323       5.294       5.000       0.186       0.320       0.968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.02888837 eV

  energy  without entropy=     -461.77077697  energy(sigma->0) =     -461.89983267
 
 d Force = 0.2838966E-01[ 0.183E-04, 0.568E-01]  d Energy = 0.2841917E-01-0.295E-04
 d Force = 0.8382751E-01[ 0.238E-01, 0.144E+00]  d Ewald  = 0.8383507E-01-0.756E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.028888  see above
  kinetic energy EKIN   =        14.019187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  435.57 K)
  nose potential ES     =       -13.367856
  nose kinetic   EPS    =         0.014971
  ---------------------------------------------------
  total energy   ETOTAL =      -461.362586 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3780: real time    0.5512
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.39 KBytes
  max/ min on nodes  :        802.70        796.33

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
     LOOP+:  cpu time    6.2171: real time    6.5828


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6162: real time    1.6165
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7916: real time    1.8290

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2233836E-03  (-0.1277892E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0571096 magnetization 

  free energy =  -0.462028664856E+03  energy without entropy=  -0.461769544076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1100
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0571: real time    1.0573
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2432: real time    1.2610

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1454613E-04  (-0.1450126E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0570785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7446
  0.7446

  free energy =  -0.462028679402E+03  energy without entropy=  -0.461769549066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1042: real time    1.1047
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2181: real time    1.2465

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1209200E-06  (-0.2430905E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0570785 magnetization 

  free energy =  -0.462028679523E+03  energy without entropy=  -0.461769557522E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58087  -629.89064  -628.17721     0.14518     1.57300     1.06935
  Hartree     4.50756     4.03062     2.86053    -0.24072     0.13526    -0.47968
  E(xc)    -439.37541  -439.38844  -439.25348     0.01501    -0.00658    -0.00926
  Local      22.78058    23.90961    28.42244     0.97883    -0.56364     1.23131
  n-local   375.95721   375.95721   375.95721     0.00000     0.00000     0.00000
  augment    17.11555    17.11555    17.11555     0.00000     0.00000     0.00000
  Kinetic   621.54382   622.77551   618.12107    -0.19715     0.00214     0.55695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03695     6.59793     7.13462     0.70114     1.14018     2.36867
  in kB       2.52360     2.07175     2.24027     0.22016     0.35802     0.74376
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.95 kB
  total pressure  =      5.23 kB
  Total+kin.     5.361       5.301       5.023       0.202       0.312       0.978


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.02867952 eV

  energy  without entropy=     -461.76955752  energy(sigma->0) =     -461.89911852
 
 d Force =-0.2022431E-03[-0.288E-01, 0.284E-01]  d Energy =-0.2088428E-03 0.660E-05
 d Force = 0.2157645E-01[-0.391E-01, 0.822E-01]  d Ewald  = 0.2158272E-01-0.627E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.028680  see above
  kinetic energy EKIN   =        14.062989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.93 K)
  nose potential ES     =       -13.398325
  nose kinetic   EPS    =         0.001198
  ---------------------------------------------------
  total energy   ETOTAL =      -461.362818 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3786: real time    0.5638
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        802.15        796.05

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
     LOOP+:  cpu time    6.2377: real time    6.6031


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1261
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5389: real time    1.5391
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7144: real time    1.7595

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2848048E-01  (-0.1112178E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0571530 magnetization 

  free energy =  -0.462000198925E+03  energy without entropy=  -0.461740182362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0829: real time    1.0832
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2746: real time    1.2948

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1017062E-04  (-0.1016968E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0571390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  0.7423

  free energy =  -0.462000209096E+03  energy without entropy=  -0.461740200813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2204: real time    0.2331
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9821: real time    0.9823
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2306: real time    1.2454

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7783001E-07  (-0.1860630E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0571390 magnetization 

  free energy =  -0.462000209173E+03  energy without entropy=  -0.461740194501E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.50785  -630.00376  -628.09625     0.17523     1.52551     1.14958
  Hartree     4.51300     4.02388     2.87751    -0.23309     0.11121    -0.45126
  E(xc)    -439.37790  -439.39966  -439.25060     0.01449    -0.00572    -0.01138
  Local      22.75579    23.97025    28.33820     0.97101    -0.49239     1.11395
  n-local   375.96104   375.96104   375.96104     0.00000     0.00000     0.00000
  augment    17.11604    17.11604    17.11604     0.00000     0.00000     0.00000
  Kinetic   621.50155   622.86235   618.11469    -0.16098    -0.02019     0.60215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05017     6.61865     7.14914     0.76667     1.11842     2.40303
  in kB       2.52775     2.07825     2.24483     0.24073     0.35118     0.75455
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.94 kB
  total pressure  =      5.22 kB
  Total+kin.     5.367       5.273       5.029       0.215       0.305       0.983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00020917 eV

  energy  without entropy=     -461.74019450  energy(sigma->0) =     -461.87020184
 
 d Force =-0.2850333E-01[-0.568E-01,-0.248E-03]  d Energy =-0.2847035E-01-0.330E-04
 d Force =-0.4086331E-01[-0.101E+00, 0.195E-01]  d Ewald  =-0.4085775E-01-0.556E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.000209  see above
  kinetic energy EKIN   =        13.922509
  kin. lattice  EKIN_LAT=         0.000000  (temperature  432.56 K)
  nose potential ES     =       -13.320204
  nose kinetic   EPS    =         0.036041
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361864 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3760: real time    0.5684
    FEWALD:  cpu time    0.0229: real time    0.0234

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        802.07        796.02

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
     LOOP+:  cpu time    6.2029: real time    6.5849


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1194
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5411: real time    1.5414
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7176: real time    1.7551

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5510123E-01  (-0.1034576E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0573215 magnetization 

  free energy =  -0.461945107866E+03  energy without entropy=  -0.461684347812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2676: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1015800E-04  (-0.1015698E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0573317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  0.7505

  free energy =  -0.461945118024E+03  energy without entropy=  -0.461684346740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0839: real time    1.0841
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2105: real time    1.2239

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6544042E-07  (-0.2001538E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0573317 magnetization 

  free energy =  -0.461945118089E+03  energy without entropy=  -0.461684355102E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.40848  -630.10536  -627.99345     0.20194     1.46909     1.22013
  Hartree     4.52943     4.02831     2.90352    -0.22505     0.08582    -0.42698
  E(xc)    -439.38739  -439.41272  -439.25722     0.01374    -0.00484    -0.01342
  Local      22.69516    24.00204    28.21483     0.95915    -0.41659     1.00964
  n-local   375.99336   375.99336   375.99336     0.00000     0.00000     0.00000
  augment    17.11760    17.11760    17.11760     0.00000     0.00000     0.00000
  Kinetic   621.46261   622.95727   618.15925    -0.12490    -0.03784     0.64440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09081     6.66900     7.22640     0.82488     1.09565     2.43377
  in kB       2.54051     2.09406     2.26909     0.25901     0.34403     0.76420
  external pressure =        2.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.89 kB
  total pressure  =      5.19 kB
  Total+kin.     5.344       5.211       5.021       0.227       0.298       0.984


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.94511809 eV

  energy  without entropy=     -461.68435510  energy(sigma->0) =     -461.81473660
 
 d Force =-0.5508296E-01[-0.827E-01,-0.275E-01]  d Energy =-0.5509108E-01 0.813E-05
 d Force =-0.1005819E+00[-0.160E+00,-0.414E-01]  d Ewald  =-0.1005770E+00-0.494E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.945118  see above
  kinetic energy EKIN   =        13.608810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.82 K)
  nose potential ES     =       -13.136946
  nose kinetic   EPS    =         0.113505
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359749 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3795: real time    0.5548
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        802.11        796.13

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
     LOOP+:  cpu time    6.1877: real time    6.5387


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5820: real time    1.5822
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7579: real time    1.7936

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.7895748E-01  (-0.1069968E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0576089 magnetization 

  free energy =  -0.461866160542E+03  energy without entropy=  -0.461604797385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1112
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1045: real time    1.1046
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2935: real time    1.3089

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.9796524E-05  (-0.9757667E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0576477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834

  free energy =  -0.461866170338E+03  energy without entropy=  -0.461604815991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1094
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0505: real time    1.0507
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1768: real time    1.1887

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6464234E-08  (-0.1919694E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0576477 magnetization 

  free energy =  -0.461866170345E+03  energy without entropy=  -0.461604808856E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3333: real time    0.3335
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.28505  -630.19475  -627.87258     0.22494     1.40476     1.28051
  Hartree     4.55624     4.04178     2.93899    -0.21659     0.05936    -0.40692
  E(xc)    -439.40119  -439.42737  -439.27321     0.01289    -0.00395    -0.01535
  Local      22.60127    24.00820    28.05512     0.94330    -0.33725     0.91900
  n-local   376.04787   376.04787   376.04787     0.00000     0.00000     0.00000
  augment    17.12015    17.12015    17.12015     0.00000     0.00000     0.00000
  Kinetic   621.42699   623.05622   618.25296    -0.09013    -0.05137     0.68274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15479     6.74062     7.35780     0.87441     1.07155     2.45999
  in kB       2.56060     2.11655     2.31035     0.27456     0.33647     0.77244
  external pressure =        2.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.81 kB
  total pressure  =      5.14 kB
  Total+kin.     5.294       5.120       4.998       0.237       0.291       0.981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86617034 eV

  energy  without entropy=     -461.60480886  energy(sigma->0) =     -461.73548960
 
 d Force =-0.7893315E-01[-0.106E+00,-0.522E-01]  d Energy =-0.7894774E-01 0.146E-04
 d Force =-0.1549128E+00[-0.212E+00,-0.978E-01]  d Ewald  =-0.1549090E+00-0.381E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.866170  see above
  kinetic energy EKIN   =        13.144837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.40 K)
  nose potential ES     =       -12.856267
  nose kinetic   EPS    =         0.220879
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356721 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3736: real time    0.5542
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        801.60        796.41

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
     LOOP+:  cpu time    6.2045: real time    6.5512


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4901: real time    1.4903
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6676: real time    1.7087

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.9903673E-01  (-0.1050449E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0580104 magnetization 

  free energy =  -0.461767133611E+03  energy without entropy=  -0.461505337646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1167
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0669: real time    1.0671
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2579: real time    1.2762

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7492039E-05  (-0.7491793E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0580735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  0.7491

  free energy =  -0.461767141104E+03  energy without entropy=  -0.461505331975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1415
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9334: real time    0.9336
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0575: real time    1.1048

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1539274E-07  (-0.1469234E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0580735 magnetization 

  free energy =  -0.461767141119E+03  energy without entropy=  -0.461505340348E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.14081  -630.27181  -627.73810     0.24399     1.33367     1.33054
  Hartree     4.59175     4.06469     2.98106    -0.20767     0.03230    -0.39110
  E(xc)    -439.41629  -439.44465  -439.29723     0.01194    -0.00317    -0.01720
  Local      22.47872    23.98994    27.86639     0.92327    -0.25591     0.84180
  n-local   376.12407   376.12407   376.12407     0.00000     0.00000     0.00000
  augment    17.12357    17.12357    17.12357     0.00000     0.00000     0.00000
  Kinetic   621.39419   623.15663   618.39087    -0.05735    -0.06082     0.71705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.24372     6.83094     7.53914     0.91418     1.04606     2.48109
  in kB       2.58852     2.14491     2.36729     0.28705     0.32846     0.77906
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.70 kB
  total pressure  =      5.06 kB
  Total+kin.     5.222       5.005       4.965       0.245       0.284       0.974


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76714112 eV

  energy  without entropy=     -461.50534035  energy(sigma->0) =     -461.63624073
 
 d Force =-0.9908677E-01[-0.125E+00,-0.737E-01]  d Energy =-0.9902923E-01-0.575E-04
 d Force =-0.2016616E+00[-0.256E+00,-0.147E+00]  d Ewald  =-0.2016587E+00-0.284E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.767141  see above
  kinetic energy EKIN   =        12.562260
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.30 K)
  nose potential ES     =       -12.489582
  nose kinetic   EPS    =         0.341339
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353124 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3789: real time    0.5712
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        801.76        796.68

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
     LOOP+:  cpu time    5.9707: real time    6.3799


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4431: real time    1.4433
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6187: real time    1.6555

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.1148027E+00  (-0.1063439E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0585191 magnetization 

  free energy =  -0.461652338440E+03  energy without entropy=  -0.461390250114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0804: real time    1.0806
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2713: real time    1.2890

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5592617E-05  (-0.5571375E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0586023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  0.7052

  free energy =  -0.461652344032E+03  energy without entropy=  -0.461390260529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8722: real time    0.8724
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9987: real time    1.0145

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4785124E-07  (-0.1233281E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0586023 magnetization 

  free energy =  -0.461652343984E+03  energy without entropy=  -0.461390254267E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.97970  -630.33696  -627.59481     0.25893     1.25707     1.37035
  Hartree     4.63476     4.09477     3.02933    -0.19830     0.00494    -0.37937
  E(xc)    -439.43151  -439.46542  -439.32719     0.01091    -0.00256    -0.01897
  Local      22.33250    23.95199    27.65361     0.89923    -0.17362     0.77783
  n-local   376.22151   376.22151   376.22151     0.00000     0.00000     0.00000
  augment    17.12784    17.12784    17.12784     0.00000     0.00000     0.00000
  Kinetic   621.36373   623.25456   618.56798    -0.02732    -0.06704     0.74671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35763     6.93680     7.76678     0.94345     1.01879     2.49655
  in kB       2.62429     2.17815     2.43876     0.29624     0.31990     0.78391
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.56 kB
  total pressure  =      4.98 kB
  Total+kin.     5.135       4.874       4.926       0.252       0.278       0.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65234398 eV

  energy  without entropy=     -461.39025427  energy(sigma->0) =     -461.52129913
 
 d Force =-0.1148179E+00[-0.139E+00,-0.909E-01]  d Energy =-0.1147971E+00-0.208E-04
 d Force =-0.2392538E+00[-0.291E+00,-0.188E+00]  d Ewald  =-0.2392511E+00-0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.652344  see above
  kinetic energy EKIN   =        11.897338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.64 K)
  nose potential ES     =       -12.051232
  nose kinetic   EPS    =         0.457118
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349120 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3784: real time    0.5653
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6396.29 KBytes
  max/ min on nodes  :        801.45        796.76

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time    5.8715: real time    6.2385


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1204
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.4613: real time    1.4616
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6368: real time    1.6764

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.1256791E+00  (-0.1094510E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0591173 magnetization 

  free energy =  -0.461526664925E+03  energy without entropy=  -0.461264436138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1249
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0809: real time    1.0811
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2997

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5516528E-05  (-0.5494042E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0592060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.6338

  free energy =  -0.461526670442E+03  energy without entropy=  -0.461264429520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9816: real time    0.9818
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1098: real time    1.1247

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.5917127E-07  (-0.1241704E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0592060 magnetization 

  free energy =  -0.461526670383E+03  energy without entropy=  -0.461264436792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2257: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80604  -630.39105  -627.44760     0.26967     1.17625     1.40028
  Hartree     4.68310     4.13145     3.08097    -0.18853    -0.02248    -0.37150
  E(xc)    -439.44787  -439.48958  -439.36083     0.00985    -0.00208    -0.02060
  Local      22.16948    23.89716    27.42480     0.87117    -0.09151     0.72625
  n-local   376.32780   376.32780   376.32780     0.00000     0.00000     0.00000
  augment    17.13274    17.13274    17.13274     0.00000     0.00000     0.00000
  Kinetic   621.33380   623.34808   618.77715    -0.00024    -0.07021     0.77196
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48152     7.04511     8.02354     0.96193     0.98998     2.50638
  in kB       2.66319     2.21216     2.51939     0.30205     0.31085     0.78700
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.42 kB
  total pressure  =      4.88 kB
  Total+kin.     5.036       4.732       4.883       0.255       0.271       0.952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52667038 eV

  energy  without entropy=     -461.26443679  energy(sigma->0) =     -461.39555359
 
 d Force =-0.1256889E+00[-0.148E+00,-0.103E+00]  d Energy =-0.1256736E+00-0.153E-04
 d Force =-0.2667826E+00[-0.315E+00,-0.219E+00]  d Ewald  =-0.2667804E+00-0.215E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.526670  see above
  kinetic energy EKIN   =        11.186811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.57 K)
  nose potential ES     =       -11.557596
  nose kinetic   EPS    =         0.552485
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344971 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3780: real time    0.5637
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6395.55 KBytes
  max/ min on nodes  :        801.72        796.56

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time    5.9970: real time    6.3845


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5256: real time    1.5257
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7014: real time    1.7383

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1315663E+00  (-0.1114747E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0597575 magnetization 

  free energy =  -0.461395104166E+03  energy without entropy=  -0.461132853276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0704: real time    1.0708
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6799448E-05  (-0.6811937E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0598486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  0.7600

  free energy =  -0.461395110966E+03  energy without entropy=  -0.461132864851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1146
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9405: real time    0.9406
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0669: real time    1.0843

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.7810286E-08  (-0.1271410E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0598486 magnetization 

  free energy =  -0.461395110958E+03  energy without entropy=  -0.461132860217E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3329: real time    0.3330
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.62426  -630.43524  -627.30119     0.27624     1.09248     1.42088
  Hartree     4.73502     4.17261     3.13517    -0.17838    -0.04970    -0.36719
  E(xc)    -439.46694  -439.51605  -439.39616     0.00885    -0.00162    -0.02200
  Local      21.99634    23.83001    27.18570     0.83922    -0.01049     0.68618
  n-local   376.44339   376.44339   376.44339     0.00000     0.00000     0.00000
  augment    17.13800    17.13800    17.13800     0.00000     0.00000     0.00000
  Kinetic   621.30244   623.43444   619.01170     0.02361    -0.07112     0.79261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61250     7.15566     8.30512     0.96953     0.95954     2.51048
  in kB       2.70432     2.24687     2.60780     0.30443     0.30130     0.78829
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      4.79 kB
  Total+kin.     4.933       4.586       4.842       0.257       0.265       0.938


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39511096 eV

  energy  without entropy=     -461.13286022  energy(sigma->0) =     -461.26398559
 
 d Force =-0.1315817E+00[-0.152E+00,-0.111E+00]  d Energy =-0.1315594E+00-0.223E-04
 d Force =-0.2839937E+00[-0.329E+00,-0.239E+00]  d Ewald  =-0.2839915E+00-0.217E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.395111  see above
  kinetic energy EKIN   =        10.464513
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.13 K)
  nose potential ES     =       -11.026187
  nose kinetic   EPS    =         0.615922
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340862 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.5497
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6396.29 KBytes
  max/ min on nodes  :        801.72        796.37

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.982
     LOOP+:  cpu time    6.0148: real time    6.3594


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4713: real time    1.4715
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6469: real time    1.6863

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1326215E+00  (-0.1089573E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604030 magnetization 

  free energy =  -0.461262489492E+03  energy without entropy=  -0.461000337993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6587511E-05  (-0.6568621E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0605014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  0.6888

  free energy =  -0.461262496080E+03  energy without entropy=  -0.461000334258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8819: real time    0.8821
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0080: real time    1.0237

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.3651803E-07  (-0.1318320E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0605014 magnetization 

  free energy =  -0.461262496043E+03  energy without entropy=  -0.461000340819E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.43866  -630.47088  -627.15997     0.27870     1.00694     1.43280
  Hartree     4.78873     4.21715     3.18934    -0.16792    -0.07643    -0.36606
  E(xc)    -439.48907  -439.54345  -439.43163     0.00797    -0.00112    -0.02313
  Local      21.81949    23.75404    26.94398     0.80349     0.06846     0.65638
  n-local   376.56511   376.56511   376.56511     0.00000     0.00000     0.00000
  augment    17.14335    17.14335    17.14335     0.00000     0.00000     0.00000
  Kinetic   621.26816   623.51210   619.26389     0.04423    -0.07004     0.80903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74562     7.26592     8.60256     0.96648     0.92781     2.50903
  in kB       2.74612     2.28150     2.70120     0.30347     0.29133     0.78784
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.69 kB
  Total+kin.     4.829       4.444       4.806       0.257       0.258       0.923


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26249604 eV

  energy  without entropy=     -461.00034082  energy(sigma->0) =     -461.13141843
 
 d Force =-0.1326582E+00[-0.152E+00,-0.114E+00]  d Energy =-0.1326149E+00-0.433E-04
 d Force =-0.2911781E+00[-0.332E+00,-0.250E+00]  d Ewald  =-0.2911754E+00-0.274E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.262496  see above
  kinetic energy EKIN   =         9.759164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.21 K)
  nose potential ES     =       -10.474817
  nose kinetic   EPS    =         0.641232
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336917 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3765: real time    0.5732
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6396.02 KBytes
  max/ min on nodes  :        801.25        796.17

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.981
     LOOP+:  cpu time    5.8830: real time    6.2563


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4420: real time    1.4423
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6173: real time    1.6556

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.1292531E+00  (-0.1024854E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0610502 magnetization 

  free energy =  -0.461133243011E+03  energy without entropy=  -0.460871272440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1148
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0335: real time    1.0337
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2247: real time    1.2429

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4956811E-05  (-0.4969045E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.461133247967E+03  energy without entropy=  -0.460871279201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1143
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9384: real time    0.9386
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0628: real time    1.0811

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.3546347E-07  (-0.9579237E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611496 magnetization 

  free energy =  -0.461133247932E+03  energy without entropy=  -0.460871275945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3329: real time    0.3330
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2933: real time    0.2938
    FORHAR:  cpu time    0.2251: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.25322  -630.49937  -627.02788     0.27718     0.92076     1.43674
  Hartree     4.84239     4.26343     3.24286    -0.15713    -0.10241    -0.36772
  E(xc)    -439.51289  -439.57060  -439.46612     0.00718    -0.00057    -0.02401
  Local      21.64475    23.67357    26.70464     0.76418     0.14472     0.63579
  n-local   376.68387   376.68387   376.68387     0.00000     0.00000     0.00000
  augment    17.14863    17.14863    17.14863     0.00000     0.00000     0.00000
  Kinetic   621.22992   623.57859   619.52740     0.06163    -0.06787     0.82118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87195     7.36662     8.90190     0.95304     0.89464     2.50199
  in kB       2.78579     2.31311     2.79519     0.29925     0.28092     0.78562
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.60 kB
  Total+kin.     4.727       4.308       4.776       0.254       0.251       0.907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13324793 eV

  energy  without entropy=     -460.87127594  energy(sigma->0) =     -461.00226194
 
 d Force =-0.1292596E+00[-0.147E+00,-0.112E+00]  d Energy =-0.1292481E+00-0.115E-04
 d Force =-0.2890387E+00[-0.327E+00,-0.251E+00]  d Ewald  =-0.2890356E+00-0.310E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.133248  see above
  kinetic energy EKIN   =         9.093376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.53 K)
  nose potential ES     =        -9.920891
  nose kinetic   EPS    =         0.627620
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333144 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3732: real time    0.5652
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6395.39 KBytes
  max/ min on nodes  :        800.66        796.91

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.980
     LOOP+:  cpu time    5.8908: real time    6.2567


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5020: real time    1.5023
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6777: real time    1.7186

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1218619E+00  (-0.9560095E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616775 magnetization 

  free energy =  -0.461011386055E+03  energy without entropy=  -0.460749669193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5097130E-05  (-0.5149928E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0617686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7284
  0.7284

  free energy =  -0.461011391152E+03  energy without entropy=  -0.460749667347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1112
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8622: real time    0.8624
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9851: real time    1.0036

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2150682E-07  (-0.8721183E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0617686 magnetization 

  free energy =  -0.461011391130E+03  energy without entropy=  -0.460749671538E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.07148  -630.52212  -626.90832     0.27181     0.83495     1.43344
  Hartree     4.89452     4.31035     3.29368    -0.14611    -0.12751    -0.37180
  E(xc)    -439.53641  -439.59675  -439.49869     0.00642    -0.00007    -0.02472
  Local      21.47702    23.59203    26.47404     0.72161     0.21776     0.62320
  n-local   376.79641   376.79641   376.79641     0.00000     0.00000     0.00000
  augment    17.15363    17.15363    17.15363     0.00000     0.00000     0.00000
  Kinetic   621.18691   623.63268   619.79533     0.07598    -0.06484     0.82949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98911     7.45473     9.19459     0.92972     0.86028     2.48961
  in kB       2.82258     2.34078     2.88710     0.29193     0.27013     0.78174
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.52 kB
  Total+kin.     4.631       4.180       4.753       0.250       0.244       0.891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01139113 eV

  energy  without entropy=     -460.74967154  energy(sigma->0) =     -460.88053133
 
 d Force =-0.1218531E+00[-0.138E+00,-0.106E+00]  d Energy =-0.1218568E+00 0.373E-05
 d Force =-0.2785551E+00[-0.313E+00,-0.244E+00]  d Ewald  =-0.2785516E+00-0.353E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.011391  see above
  kinetic energy EKIN   =         8.483661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.58 K)
  nose potential ES     =        -9.380848
  nose kinetic   EPS    =         0.578984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329595 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5778
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.52 KBytes
  max/ min on nodes  :        801.33        796.37

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.980
     LOOP+:  cpu time    5.9137: real time    6.2867


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5386: real time    1.5388
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7141: real time    1.7522

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1110431E+00  (-0.8803571E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0622540 magnetization 

  free energy =  -0.460900348055E+03  energy without entropy=  -0.460638924738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0476: real time    1.0478
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2546

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5582195E-05  (-0.5547414E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5770
  0.5770

  free energy =  -0.460900353637E+03  energy without entropy=  -0.460638933903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8107: real time    0.8110
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9409: real time    0.9588

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.3922059E-07  (-0.1089383E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623352 magnetization 

  free energy =  -0.460900353598E+03  energy without entropy=  -0.460638930278E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2934: real time    0.2937
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89649  -630.54044  -626.80416     0.26274     0.75039     1.42360
  Hartree     4.94377     4.35686     3.34110    -0.13489    -0.15155    -0.37790
  E(xc)    -439.55807  -439.62129  -439.52856     0.00566     0.00032    -0.02530
  Local      21.32062    23.51268    26.25623     0.67612     0.28717     0.61752
  n-local   376.90536   376.90536   376.90536     0.00000     0.00000     0.00000
  augment    17.15819    17.15819    17.15819     0.00000     0.00000     0.00000
  Kinetic   621.13816   623.67236   620.06272     0.08740    -0.06172     0.83401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10004     7.53223     9.47940     0.89702     0.82462     2.47193
  in kB       2.85741     2.36512     2.97653     0.28166     0.25893     0.77618
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.45 kB
  Total+kin.     4.545       4.066       4.739       0.243       0.236       0.874


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90035360 eV

  energy  without entropy=     -460.63893028  energy(sigma->0) =     -460.76964194
 
 d Force =-0.1110515E+00[-0.126E+00,-0.964E-01]  d Energy =-0.1110375E+00-0.140E-04
 d Force =-0.2608424E+00[-0.293E+00,-0.229E+00]  d Ewald  =-0.2608382E+00-0.413E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.900354  see above
  kinetic energy EKIN   =         7.941014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.72 K)
  nose potential ES     =        -8.869744
  nose kinetic   EPS    =         0.502752
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326332 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5702
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        801.64        796.09

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.981
     LOOP+:  cpu time    5.8735: real time    6.2370


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5479: real time    1.5480
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7233: real time    1.7638

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.9746590E-01  (-0.8109657E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0627635 magnetization 

  free energy =  -0.460802887739E+03  energy without entropy=  -0.460541788611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0702: real time    1.0704
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2752

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5827743E-05  (-0.5821856E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0628443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797

  free energy =  -0.460802893567E+03  energy without entropy=  -0.460541789510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8607: real time    0.8609
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9885: real time    1.0045

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1715898E-07  (-0.1016138E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0628443 magnetization 

  free energy =  -0.460802893550E+03  energy without entropy=  -0.460541792830E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2936: real time    0.2937
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0050: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.73080  -630.55549  -626.71773     0.25010     0.66790     1.40789
  Hartree     4.98875     4.40178     3.38385    -0.12361    -0.17440    -0.38576
  E(xc)    -439.57714  -439.64346  -439.55499     0.00491     0.00058    -0.02577
  Local      21.17964    23.43833    26.05544     0.62815     0.35261     0.61776
  n-local   377.00255   377.00255   377.00255     0.00000     0.00000     0.00000
  augment    17.16226    17.16226    17.16226     0.00000     0.00000     0.00000
  Kinetic   621.08282   623.69709   620.32500     0.09604    -0.05877     0.83523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19658     7.59158     9.74489     0.85559     0.78791     2.44936
  in kB       2.88772     2.38375     3.05989     0.26866     0.24740     0.76910
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.61 kB
  total pressure  =      4.39 kB
  Total+kin.     4.467       3.963       4.733       0.235       0.228       0.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80289355 eV

  energy  without entropy=     -460.54179283  energy(sigma->0) =     -460.67234319
 
 d Force =-0.9748641E-01[-0.111E+00,-0.840E-01]  d Energy =-0.9746005E-01-0.264E-04
 d Force =-0.2370660E+00[-0.267E+00,-0.208E+00]  d Ewald  =-0.2370611E+00-0.483E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.802894  see above
  kinetic energy EKIN   =         7.471955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.15 K)
  nose potential ES     =        -8.400986
  nose kinetic   EPS    =         0.408546
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323379 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5871
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        801.60        796.64

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.982
     LOOP+:  cpu time    5.9405: real time    6.3321


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4933: real time    1.4936
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6687: real time    1.7062

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.8163105E-01  (-0.7354331E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632198 magnetization 

  free energy =  -0.460721262519E+03  energy without entropy=  -0.460460490133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4675947E-05  (-0.4701032E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  0.7472

  free energy =  -0.460721267195E+03  energy without entropy=  -0.460460497144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1095
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.8144: real time    0.8146
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9378: real time    0.9529

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.6804839E-08  (-0.8206046E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632849 magnetization 

  free energy =  -0.460721267188E+03  energy without entropy=  -0.460460494960E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2935: real time    0.2938
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.57648  -630.56827  -626.65093     0.23399     0.58817     1.38691
  Hartree     5.02900     4.44480     3.42116    -0.11229    -0.19595    -0.39490
  E(xc)    -439.59360  -439.66244  -439.57769     0.00417     0.00075    -0.02609
  Local      21.05676    23.37062    25.87469     0.57796     0.41385     0.62285
  n-local   377.08591   377.08591   377.08591     0.00000     0.00000     0.00000
  augment    17.16577    17.16577    17.16577     0.00000     0.00000     0.00000
  Kinetic   621.01982   623.70603   620.57899     0.10229    -0.05655     0.83305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27569     7.63094     9.98641     0.80612     0.75028     2.42183
  in kB       2.91256     2.39611     3.13573     0.25312     0.23559     0.76045
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.52 kB
  total pressure  =      4.34 kB
  Total+kin.     4.399       3.872       4.734       0.224       0.220       0.841


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72126719 eV

  energy  without entropy=     -460.46049496  energy(sigma->0) =     -460.59088107
 
 d Force =-0.8162894E-01[-0.942E-01,-0.691E-01]  d Energy =-0.8162636E-01-0.257E-05
 d Force =-0.2083495E+00[-0.236E+00,-0.181E+00]  d Ewald  =-0.2083442E+00-0.524E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.721267  see above
  kinetic energy EKIN   =         7.079786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.97 K)
  nose potential ES     =        -7.986161
  nose kinetic   EPS    =         0.306898
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320744 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5644
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        802.07        796.21

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.983
     LOOP+:  cpu time    5.8427: real time    6.2042


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5454: real time    1.5456
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7209: real time    1.7588

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.6404432E-01  (-0.7083858E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0635897 magnetization 

  free energy =  -0.460657222876E+03  energy without entropy=  -0.460396774616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1143
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0818: real time    1.0823
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2888

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5207720E-05  (-0.5186447E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0636456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  0.6723

  free energy =  -0.460657228083E+03  energy without entropy=  -0.460396776128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1027
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9632: real time    0.9633
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0776: real time    1.0948

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5091351E-08  (-0.9211749E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0636456 magnetization 

  free energy =  -0.460657228089E+03  energy without entropy=  -0.460396778196E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.43512  -630.57957  -626.60523     0.21448     0.51184     1.36120
  Hartree     5.06296     4.48462     3.45307    -0.10101    -0.21613    -0.40515
  E(xc)    -439.60762  -439.67743  -439.59661     0.00350     0.00089    -0.02627
  Local      20.95542    23.31178    25.71582     0.52598     0.47067     0.63203
  n-local   377.15547   377.15547   377.15547     0.00000     0.00000     0.00000
  augment    17.16861    17.16861    17.16861     0.00000     0.00000     0.00000
  Kinetic   620.94819   623.69893   620.82176     0.10622    -0.05531     0.82799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33641     7.65092    10.20139     0.74916     0.71197     2.38980
  in kB       2.93163     2.40239     3.20323     0.23524     0.22356     0.75040
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.45 kB
  total pressure  =      4.29 kB
  Total+kin.     4.340       3.793       4.743       0.212       0.212       0.825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65722809 eV

  energy  without entropy=     -460.39677820  energy(sigma->0) =     -460.52700314
 
 d Force =-0.6404610E-01[-0.759E-01,-0.522E-01]  d Energy =-0.6403910E-01-0.700E-05
 d Force =-0.1757599E+00[-0.202E+00,-0.150E+00]  d Ewald  =-0.1757541E+00-0.575E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.657228  see above
  kinetic energy EKIN   =         6.765523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  210.20 K)
  nose potential ES     =        -7.634961
  nose kinetic   EPS    =         0.208157
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318510 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5566
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        801.56        795.90

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.986
     LOOP+:  cpu time    6.0681: real time    6.4109


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1233
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5898: real time    1.5900
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7649: real time    1.8075

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4516050E-01  (-0.6839857E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0638735 magnetization 

  free energy =  -0.460612067588E+03  energy without entropy=  -0.460351917582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0814: real time    1.0815
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2678: real time    1.2880

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6276957E-05  (-0.6272851E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867

  free energy =  -0.460612073865E+03  energy without entropy=  -0.460351925890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0184: real time    1.0186
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1446: real time    1.1590

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.3262903E-07  (-0.1096801E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639181 magnetization 

  free energy =  -0.460612073898E+03  energy without entropy=  -0.460351924219E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2938
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.30794  -630.58997  -626.58177     0.19162     0.43945     1.33123
  Hartree     5.09125     4.52173     3.47788    -0.08990    -0.23471    -0.41622
  E(xc)    -439.61916  -439.68791  -439.61187     0.00284     0.00107    -0.02631
  Local      20.87621    23.26200    25.58211     0.47266     0.52270     0.64462
  n-local   377.20922   377.20922   377.20922     0.00000     0.00000     0.00000
  augment    17.17075    17.17075    17.17075     0.00000     0.00000     0.00000
  Kinetic   620.86767   623.67529   621.05098     0.10804    -0.05538     0.81982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37652     7.64962    10.38582     0.68527     0.67313     2.35314
  in kB       2.94422     2.40198     3.26114     0.21517     0.21136     0.73889
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.39 kB
  total pressure  =      4.26 kB
  Total+kin.     4.290       3.726       4.757       0.198       0.203       0.808


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61207390 eV

  energy  without entropy=     -460.35192422  energy(sigma->0) =     -460.48199906
 
 d Force =-0.4517534E-01[-0.564E-01,-0.339E-01]  d Energy =-0.4515419E-01-0.211E-04
 d Force =-0.1402557E+00[-0.165E+00,-0.116E+00]  d Ewald  =-0.1402494E+00-0.635E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.612074  see above
  kinetic energy EKIN   =         6.528874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  202.85 K)
  nose potential ES     =        -7.355150
  nose kinetic   EPS    =         0.121607
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316743 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5573
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        801.29        795.70

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.988
     LOOP+:  cpu time    6.1617: real time    6.5220


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0292
     EDDAV:  cpu time    1.6058: real time    1.6068
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7815: real time    1.8228

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2537475E-01  (-0.6707213E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0640653 magnetization 

  free energy =  -0.460586699117E+03  energy without entropy=  -0.460326815699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0565: real time    1.0567
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2605

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6426942E-05  (-0.6445640E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0640966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247

  free energy =  -0.460586705543E+03  energy without entropy=  -0.460326821889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9044: real time    0.9046
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0269: real time    1.0474

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4179492E-07  (-0.1039480E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0640966 magnetization 

  free energy =  -0.460586705585E+03  energy without entropy=  -0.460326822325E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0663
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.19576  -630.59987  -626.58134     0.16541     0.37154     1.29738
  Hartree     5.11165     4.55473     3.49696    -0.07902    -0.25167    -0.42783
  E(xc)    -439.62776  -439.69378  -439.62374     0.00219     0.00133    -0.02623
  Local      20.82228    23.22321    25.47326     0.41850     0.56988     0.65993
  n-local   377.24455   377.24455   377.24455     0.00000     0.00000     0.00000
  augment    17.17213    17.17213    17.17213     0.00000     0.00000     0.00000
  Kinetic   620.77787   623.63489   621.26505     0.10776    -0.05715     0.80884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39347     7.62437    10.53538     0.61483     0.63393     2.31210
  in kB       2.94954     2.39405     3.30810     0.19306     0.19905     0.72600
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.35 kB
  total pressure  =      4.23 kB
  Total+kin.     4.247       3.669       4.777       0.183       0.194       0.792


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58670559 eV

  energy  without entropy=     -460.32682233  energy(sigma->0) =     -460.45676396
 
 d Force =-0.2537920E-01[-0.362E-01,-0.145E-01]  d Energy =-0.2536831E-01-0.109E-04
 d Force =-0.1027101E+00[-0.126E+00,-0.790E-01]  d Ewald  =-0.1027035E+00-0.667E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.586706  see above
  kinetic energy EKIN   =         6.368970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  197.88 K)
  nose potential ES     =        -7.152576
  nose kinetic   EPS    =         0.054835
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315476 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5658
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        801.17        796.29

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.991
     LOOP+:  cpu time    6.0460: real time    6.4094


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5373: real time    1.5375
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7124: real time    1.7481

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.5059070E-02  (-0.6440016E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641543 magnetization 

  free energy =  -0.460581646473E+03  energy without entropy=  -0.460321983122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5209847E-05  (-0.5200820E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.460581651683E+03  energy without entropy=  -0.460321989328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1174
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8261: real time    0.8263
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9510: real time    0.9724

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2545767E-07  (-0.8556705E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641735 magnetization 

  free energy =  -0.460581651708E+03  energy without entropy=  -0.460321988049E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3334: real time    0.3335
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.09911  -630.60941  -626.60454     0.13578     0.30858     1.26001
  Hartree     5.12607     4.58477     3.50802    -0.06847    -0.26695    -0.43988
  E(xc)    -439.63276  -439.69528  -439.63240     0.00150     0.00167    -0.02603
  Local      20.79199    23.19452    25.39257     0.36401     0.61204     0.67761
  n-local   377.26521   377.26521   377.26521     0.00000     0.00000     0.00000
  augment    17.17267    17.17267    17.17267     0.00000     0.00000     0.00000
  Kinetic   620.67933   623.57748   621.46242     0.10557    -0.06070     0.79488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39192     7.57846    10.65246     0.53839     0.59464     2.26659
  in kB       2.94906     2.37963     3.34487     0.16906     0.18672     0.71171
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =      4.21 kB
  Total+kin.     4.213       3.623       4.802       0.166       0.185       0.775


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58165171 eV

  energy  without entropy=     -460.32198805  energy(sigma->0) =     -460.45181988
 
 d Force =-0.5076295E-02[-0.157E-01, 0.555E-02]  d Energy =-0.5053877E-02-0.224E-04
 d Force =-0.6390391E-01[-0.870E-01,-0.408E-01]  d Ewald  =-0.6389718E-01-0.673E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.581652  see above
  kinetic energy EKIN   =         6.284775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  195.26 K)
  nose potential ES     =        -7.031188
  nose kinetic   EPS    =         0.013292
  ---------------------------------------------------
  total energy   ETOTAL =      -461.314773 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5638
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        801.48        795.86

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.994
     LOOP+:  cpu time    5.9041: real time    6.2673


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4765: real time    1.4774
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6518: real time    1.6895

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1541318E-01  (-0.6165384E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641353 magnetization 

  free energy =  -0.460597064858E+03  energy without entropy=  -0.460337566091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1150: real time    1.1153
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2973: real time    1.3214

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.3525176E-05  (-0.3514039E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319

  free energy =  -0.460597068383E+03  energy without entropy=  -0.460337567816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8598: real time    0.8600
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9791: real time    1.0045

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1204262E-07  (-0.7041717E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641473 magnetization 

  free energy =  -0.460597068395E+03  energy without entropy=  -0.460337569019E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2935: real time    0.2936
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.01822  -630.61858  -626.65173     0.10266     0.25103     1.21938
  Hartree     5.13196     4.61063     3.51325    -0.05831    -0.28033    -0.45214
  E(xc)    -439.63344  -439.69283  -439.63794     0.00082     0.00208    -0.02569
  Local      20.78818    23.17724    25.33820     0.30977     0.64893     0.69709
  n-local   377.26582   377.26582   377.26582     0.00000     0.00000     0.00000
  augment    17.17238    17.17238    17.17238     0.00000     0.00000     0.00000
  Kinetic   620.57203   623.50284   621.64260     0.10135    -0.06648     0.77816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36722     7.50601    10.73110     0.45628     0.55523     2.21680
  in kB       2.94130     2.35688     3.36956     0.14327     0.17434     0.69607
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.31 kB
  total pressure  =      4.20 kB
  Total+kin.     4.187       3.586       4.830       0.148       0.176       0.758


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59706840 eV

  energy  without entropy=     -460.33756902  energy(sigma->0) =     -460.46731871
 
 d Force = 0.1537562E-01[ 0.479E-02, 0.260E-01]  d Energy = 0.1541669E-01-0.411E-04
 d Force =-0.2454310E-01[-0.474E-01,-0.165E-02]  d Ewald  =-0.2453600E-01-0.710E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.597068  see above
  kinetic energy EKIN   =         6.275439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  194.97 K)
  nose potential ES     =        -6.993067
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.314669 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3778: real time    0.5635
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        801.29        795.74

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.997
     LOOP+:  cpu time    5.9070: real time    6.2839


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1180
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5557: real time    1.5560
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7310: real time    1.7689

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3561845E-01  (-0.6667180E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640251 magnetization 

  free energy =  -0.460632686831E+03  energy without entropy=  -0.460373286244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0680: real time    1.0682
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2731

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4734039E-05  (-0.4700550E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6851
  0.6851

  free energy =  -0.460632691565E+03  energy without entropy=  -0.460373292371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8608: real time    0.8610
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9894: real time    1.0080

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2265369E-07  (-0.8019487E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640297 magnetization 

  free energy =  -0.460632691587E+03  energy without entropy=  -0.460373291253E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.95306  -630.62711  -626.72307     0.06592     0.19935     1.17573
  Hartree     5.13166     4.63342     3.51026    -0.04873    -0.29173    -0.46445
  E(xc)    -439.62933  -439.68666  -439.64032     0.00020     0.00254    -0.02519
  Local      20.80823    23.16999    25.31299     0.25643     0.68027     0.71810
  n-local   377.25272   377.25272   377.25272     0.00000     0.00000     0.00000
  augment    17.17137    17.17137    17.17137     0.00000     0.00000     0.00000
  Kinetic   620.45697   623.41148   621.80490     0.09514    -0.07442     0.75841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32707     7.41371    10.77737     0.36896     0.51602     2.16259
  in kB       2.92870     2.32790     3.38409     0.11585     0.16203     0.67905
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =      4.20 kB
  Total+kin.     4.170       3.560       4.865       0.129       0.166       0.741


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63269159 eV

  energy  without entropy=     -460.37329125  energy(sigma->0) =     -460.50299142
 
 d Force = 0.3561306E-01[ 0.249E-01, 0.464E-01]  d Energy = 0.3562319E-01-0.101E-04
 d Force = 0.1470099E-01[-0.833E-02, 0.377E-01]  d Ewald  = 0.1470832E-01-0.733E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.632692  see above
  kinetic energy EKIN   =         6.340442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  196.99 K)
  nose potential ES     =        -7.038443
  nose kinetic   EPS    =         0.015572
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315120 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5697
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        801.88        795.47

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.000
     LOOP+:  cpu time    5.9562: real time    6.3169


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1179
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5610: real time    1.5612
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7366: real time    1.7753

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5533089E-01  (-0.6628891E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0638343 magnetization 

  free energy =  -0.460688022454E+03  energy without entropy=  -0.460428648754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0689: real time    1.0692
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2573: real time    1.2753

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4761141E-05  (-0.4744281E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0638240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  0.7660

  free energy =  -0.460688027215E+03  energy without entropy=  -0.460428652151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8447: real time    0.8449
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9590: real time    0.9834

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.4431877E-07  (-0.7469471E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0638240 magnetization 

  free energy =  -0.460688027259E+03  energy without entropy=  -0.460428653520E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.90335  -630.63453  -626.81853     0.02542     0.15398     1.12923
  Hartree     5.12246     4.65239     3.50174    -0.03979    -0.30102    -0.47669
  E(xc)    -439.62030  -439.67668  -439.63943    -0.00031     0.00308    -0.02455
  Local      20.85472    23.17295    25.31415     0.20456     0.70587     0.74032
  n-local   377.22401   377.22401   377.22401     0.00000     0.00000     0.00000
  augment    17.16967    17.16967    17.16967     0.00000     0.00000     0.00000
  Kinetic   620.33446   623.30368   621.94932     0.08688    -0.08500     0.73574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27018     7.29999    10.78945     0.27676     0.47691     2.10405
  in kB       2.91083     2.29219     3.38788     0.08690     0.14975     0.66067
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.34 kB
  total pressure  =      4.20 kB
  Total+kin.     4.161       3.543       4.904       0.110       0.156       0.723


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68802726 eV

  energy  without entropy=     -460.42865352  energy(sigma->0) =     -460.55834039
 
 d Force = 0.5534229E-01[ 0.443E-01, 0.664E-01]  d Energy = 0.5533567E-01 0.661E-05
 d Force = 0.5316950E-01[ 0.297E-01, 0.767E-01]  d Ewald  = 0.5317658E-01-0.708E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.688027  see above
  kinetic energy EKIN   =         6.479675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  201.32 K)
  nose potential ES     =        -7.165709
  nose kinetic   EPS    =         0.057939
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316122 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5665
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        801.80        795.23

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.003
     LOOP+:  cpu time    5.9276: real time    6.2989


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5720: real time    1.5723
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7481: real time    1.7870

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.7428620E-01  (-0.6757628E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0635507 magnetization 

  free energy =  -0.460762313417E+03  energy without entropy=  -0.460502885610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0804: real time    1.0806
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.2899

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5081498E-05  (-0.5059808E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0635261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  0.7065

  free energy =  -0.460762318498E+03  energy without entropy=  -0.460502891514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1078
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8326: real time    0.8328
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9512: real time    0.9690

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.4275671E-07  (-0.8271511E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0635261 magnetization 

  free energy =  -0.460762318541E+03  energy without entropy=  -0.460502890508E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.86856  -630.64018  -626.93789    -0.01905     0.11536     1.08003
  Hartree     5.10756     4.66891     3.48491    -0.03167    -0.30809    -0.48875
  E(xc)    -439.60659  -439.66245  -439.63504    -0.00069     0.00365    -0.02379
  Local      20.92363    23.18380    25.34452     0.15494     0.72537     0.76365
  n-local   377.17554   377.17554   377.17554     0.00000     0.00000     0.00000
  augment    17.16725    17.16725    17.16725     0.00000     0.00000     0.00000
  Kinetic   620.20570   623.18019   622.07540     0.07656    -0.09803     0.70979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19303     7.16157    10.76321     0.18009     0.43825     2.04092
  in kB       2.88661     2.24873     3.37964     0.05655     0.13761     0.64085
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.38 kB
  total pressure  =      4.21 kB
  Total+kin.     4.160       3.535       4.948       0.090       0.147       0.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76231854 eV

  energy  without entropy=     -460.50289051  energy(sigma->0) =     -460.63260452
 
 d Force = 0.7427300E-01[ 0.628E-01, 0.858E-01]  d Energy = 0.7429128E-01-0.183E-04
 d Force = 0.9021931E-01[ 0.659E-01, 0.115E+00]  d Ewald  = 0.9022614E-01-0.683E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2147


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.762319  see above
  kinetic energy EKIN   =         6.693309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  207.96 K)
  nose potential ES     =        -7.371424
  nose kinetic   EPS    =         0.122753
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317681 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5664
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        801.68        795.08

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.006
     LOOP+:  cpu time    5.9529: real time    6.3220


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1176
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5696: real time    1.5699
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7450: real time    1.7825

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.9199930E-01  (-0.7227762E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631805 magnetization 

  free energy =  -0.460854317798E+03  energy without entropy=  -0.460594752590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1139
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5635833E-05  (-0.5608606E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.460854323433E+03  energy without entropy=  -0.460594754691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1186
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8516: real time    0.8521
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9819: real time    0.9992

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.6456912E-07  (-0.8777904E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631497 magnetization 

  free energy =  -0.460854323498E+03  energy without entropy=  -0.460594757299E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2258: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.84792  -630.64316  -627.08072    -0.06769     0.08393     1.02824
  Hartree     5.08415     4.68227     3.46307    -0.02455    -0.31270    -0.50044
  E(xc)    -439.58865  -439.64362  -439.62687    -0.00094     0.00422    -0.02294
  Local      21.01707    23.20218    25.40017     0.10841     0.73838     0.78778
  n-local   377.11147   377.11147   377.11147     0.00000     0.00000     0.00000
  augment    17.16423    17.16423    17.16423     0.00000     0.00000     0.00000
  Kinetic   620.07161   623.04165   622.18406     0.06399    -0.11393     0.68066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10048     7.00353    10.70392     0.07921     0.39990     1.97330
  in kB       2.85754     2.19910     3.36103     0.02487     0.12557     0.61962
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.43 kB
  total pressure  =      4.23 kB
  Total+kin.     4.169       3.538       4.997       0.069       0.137       0.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85432350 eV

  energy  without entropy=     -460.59475730  energy(sigma->0) =     -460.72454040
 
 d Force = 0.9199545E-01[ 0.799E-01, 0.104E+00]  d Energy = 0.9200496E-01-0.951E-05
 d Force = 0.1251625E+00[ 0.997E-01, 0.151E+00]  d Ewald  = 0.1251692E+00-0.667E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.854323  see above
  kinetic energy EKIN   =         6.981424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  216.91 K)
  nose potential ES     =        -7.650311
  nose kinetic   EPS    =         0.203498
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319712 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5875
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        802.23        795.86

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.009
     LOOP+:  cpu time    5.9673: real time    6.3523


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.6012: real time    1.6016
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7772: real time    1.8160

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1081880E+00  (-0.7685834E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0627484 magnetization 

  free energy =  -0.460962511467E+03  energy without entropy=  -0.460702715582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0534: real time    1.0543
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2412: real time    1.2591

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.5663193E-05  (-0.5617467E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0627068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434

  free energy =  -0.460962517130E+03  energy without entropy=  -0.460702724170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1101
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8948: real time    0.8950
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0179: real time    1.0349

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5289348E-07  (-0.9107299E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0627068 magnetization 

  free energy =  -0.460962517183E+03  energy without entropy=  -0.460702722330E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.84040  -630.64236  -627.24632    -0.12074     0.06014     0.97396
  Hartree     5.05566     4.69415     3.43364    -0.01853    -0.31470    -0.51178
  E(xc)    -439.56714  -439.62049  -439.61462    -0.00110     0.00475    -0.02200
  Local      21.13025    23.22496    25.48313     0.06573     0.74444     0.81278
  n-local   377.04233   377.04233   377.04233     0.00000     0.00000     0.00000
  augment    17.16068    17.16068    17.16068     0.00000     0.00000     0.00000
  Kinetic   619.93420   622.88937   622.27531     0.04917    -0.13249     0.64803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.00409     6.83713    10.62264    -0.02546     0.36213     1.90100
  in kB       2.82728     2.14686     3.33551    -0.00799     0.11371     0.59691
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.50 kB
  total pressure  =      4.27 kB
  Total+kin.     4.189       3.555       5.055       0.048       0.126       0.668


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96251718 eV

  energy  without entropy=     -460.70272233  energy(sigma->0) =     -460.83261976
 
 d Force = 0.1081853E+00[ 0.953E-01, 0.121E+00]  d Energy = 0.1081937E+00-0.837E-05
 d Force = 0.1572815E+00[ 0.130E+00, 0.184E+00]  d Ewald  = 0.1572878E+00-0.635E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.962517  see above
  kinetic energy EKIN   =         7.343679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.16 K)
  nose potential ES     =        -7.995250
  nose kinetic   EPS    =         0.291923
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322165 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.6208
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        802.27        795.51

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.012
     LOOP+:  cpu time    6.0172: real time    6.4458


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5467: real time    1.5470
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7231: real time    1.7607

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1225254E+00  (-0.8142676E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0622527 magnetization 

  free energy =  -0.461085042530E+03  energy without entropy=  -0.460824925144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1133
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0684: real time    1.0687
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2579: real time    1.2749

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6352396E-05  (-0.6306820E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0621982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.461085048882E+03  energy without entropy=  -0.460824929912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1032: real time    0.1202
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8779: real time    0.8781
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0092: real time    1.0273

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.6483288E-07  (-0.1014002E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0621982 magnetization 

  free energy =  -0.461085048947E+03  energy without entropy=  -0.460824932130E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.84469  -630.63646  -627.43373    -0.17842     0.04440     0.91727
  Hartree     5.01957     4.70413     3.40001    -0.01374    -0.31388    -0.52268
  E(xc)    -439.54278  -439.59412  -439.59815    -0.00118     0.00521    -0.02096
  Local      21.26431    23.25106    25.58880     0.02778     0.74308     0.83847
  n-local   376.95277   376.95277   376.95277     0.00000     0.00000     0.00000
  augment    17.15660    17.15660    17.15660     0.00000     0.00000     0.00000
  Kinetic   619.79494   622.72432   622.35006     0.03192    -0.15400     0.61195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88923     6.64682    10.50487    -0.13364     0.32481     1.82405
  in kB       2.79121     2.08710     3.29852    -0.04196     0.10199     0.57275
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.58 kB
  total pressure  =      4.31 kB
  Total+kin.     4.217       3.582       5.118       0.027       0.116       0.648


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08504895 eV

  energy  without entropy=     -460.82493213  energy(sigma->0) =     -460.95499054
 
 d Force = 0.1225445E+00[ 0.109E+00, 0.136E+00]  d Energy = 0.1225318E+00 0.127E-04
 d Force = 0.1857873E+00[ 0.157E+00, 0.215E+00]  d Ewald  = 0.1857927E+00-0.533E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085049  see above
  kinetic energy EKIN   =         7.778767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.68 K)
  nose potential ES     =        -8.397289
  nose kinetic   EPS    =         0.378607
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324965 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.6184
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        802.58        795.43

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.014
     LOOP+:  cpu time    5.9772: real time    6.4015


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1288
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5936: real time    1.5938
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7692: real time    1.8179

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1345853E+00  (-0.9118093E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616892 magnetization 

  free energy =  -0.461219634169E+03  energy without entropy=  -0.460959095088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0464: real time    1.0466
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2577

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9826055E-05  (-0.9775744E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  0.6580

  free energy =  -0.461219643995E+03  energy without entropy=  -0.460959110491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1056: real time    0.1253
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    0.9387: real time    0.9390
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0726: real time    1.0940

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9967380E-07  (-0.1405894E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616273 magnetization 

  free energy =  -0.461219644095E+03  energy without entropy=  -0.460959107129E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.85921  -630.62391  -627.64158    -0.24096     0.03708     0.85822
  Hartree     4.97963     4.71410     3.35993    -0.01035    -0.31001    -0.53313
  E(xc)    -439.51625  -439.56608  -439.57756    -0.00116     0.00563    -0.01981
  Local      21.41317    23.27679    25.71827    -0.00451     0.73369     0.86485
  n-local   376.84989   376.84989   376.84989     0.00000     0.00000     0.00000
  augment    17.15200    17.15200    17.15200     0.00000     0.00000     0.00000
  Kinetic   619.65688   622.54820   622.40845     0.01218    -0.17816     0.57216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76462     6.43950    10.35791    -0.24480     0.28824     1.74230
  in kB       2.75209     2.02200     3.25238    -0.07687     0.09051     0.54708
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      4.35 kB
  Total+kin.     4.256       3.620       5.188       0.005       0.105       0.628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21964409 eV

  energy  without entropy=     -460.95910713  energy(sigma->0) =     -461.08937561
 
 d Force = 0.1345988E+00[ 0.120E+00, 0.149E+00]  d Energy = 0.1345951E+00 0.366E-05
 d Force = 0.2098151E+00[ 0.179E+00, 0.241E+00]  d Ewald  = 0.2098197E+00-0.465E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2460


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.219644  see above
  kinetic energy EKIN   =         8.283514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.36 K)
  nose potential ES     =        -8.845680
  nose kinetic   EPS    =         0.453723
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328087 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3753: real time    0.6153
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        802.30        796.02

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.016
     LOOP+:  cpu time    6.0739: real time    6.5600


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1203
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5322: real time    1.5327
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7078: real time    1.7494

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1438581E+00  (-0.1050188E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0610740 magnetization 

  free energy =  -0.461363502079E+03  energy without entropy=  -0.461102448508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1230
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0473: real time    1.0475
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2407: real time    1.2624

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1454190E-04  (-0.1449122E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0610079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.461363516620E+03  energy without entropy=  -0.461102460662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0397: real time    1.0399
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1716: real time    1.1892

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1718877E-06  (-0.1976575E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0610079 magnetization 

  free energy =  -0.461363516792E+03  energy without entropy=  -0.461102464002E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2941
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.88206  -630.60302  -627.86812    -0.30854     0.03852     0.79689
  Hartree     4.93340     4.72370     3.31742    -0.00855    -0.30296    -0.54302
  E(xc)    -439.48818  -439.53758  -439.55340    -0.00101     0.00611    -0.01855
  Local      21.57703    23.30049    25.86561    -0.03010     0.71587     0.89177
  n-local   376.74044   376.74044   376.74044     0.00000     0.00000     0.00000
  augment    17.14702    17.14702    17.14702     0.00000     0.00000     0.00000
  Kinetic   619.52250   622.36289   622.45171    -0.01029    -0.20513     0.52885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63866     6.22245    10.18919    -0.35849     0.25241     1.65594
  in kB       2.71254     1.95385     3.19940    -0.11256     0.07926     0.51996
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.41 kB
  Total+kin.     4.305       3.671       5.265      -0.016       0.094       0.607


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36351679 eV

  energy  without entropy=     -461.10246400  energy(sigma->0) =     -461.23299040
 
 d Force = 0.1438662E+00[ 0.128E+00, 0.160E+00]  d Energy = 0.1438727E+00-0.647E-05
 d Force = 0.2284858E+00[ 0.195E+00, 0.262E+00]  d Ewald  = 0.2284894E+00-0.365E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.363517  see above
  kinetic energy EKIN   =         8.851979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.03 K)
  nose potential ES     =        -9.327953
  nose kinetic   EPS    =         0.508001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331491 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3779: real time    0.5950
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        802.77        795.86

    ORTHCH:  cpu time    0.1010: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.017
     LOOP+:  cpu time    6.1116: real time    6.5187


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5489: real time    1.5491
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7240: real time    1.7622

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1498994E+00  (-0.8500218E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0604412 magnetization 

  free energy =  -0.461513416021E+03  energy without entropy=  -0.461251751303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0807: real time    1.0809
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2720: real time    1.2894

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7724422E-05  (-0.7648389E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0603632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.461513423746E+03  energy without entropy=  -0.461251763292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8750: real time    0.8752
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0002: real time    1.0191

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.8764437E-07  (-0.1254151E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0603632 magnetization 

  free energy =  -0.461513423833E+03  energy without entropy=  -0.461251760667E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.91107  -630.57189  -628.11113    -0.38129     0.04896     0.73337
  Hartree     4.88534     4.73528     3.26979    -0.00867    -0.29254    -0.55232
  E(xc)    -439.45931  -439.50898  -439.52672    -0.00070     0.00669    -0.01714
  Local      21.74834    23.31710    26.03186    -0.04781     0.68893     0.91927
  n-local   376.62887   376.62887   376.62887     0.00000     0.00000     0.00000
  augment    17.14186    17.14186    17.14186     0.00000     0.00000     0.00000
  Kinetic   619.39577   622.17147   622.47996    -0.03538    -0.23440     0.48182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51830     6.00220    10.00299    -0.47386     0.21764     1.56500
  in kB       2.67474     1.88469     3.14094    -0.14879     0.06834     0.49141
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.48 kB
  Total+kin.     4.367       3.736       5.348      -0.037       0.083       0.585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51342383 eV

  energy  without entropy=     -461.25176067  energy(sigma->0) =     -461.38259225
 
 d Force = 0.1498981E+00[ 0.132E+00, 0.167E+00]  d Energy = 0.1499070E+00-0.889E-05
 d Force = 0.2408887E+00[ 0.205E+00, 0.277E+00]  d Ewald  = 0.2408906E+00-0.190E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2127


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.513424  see above
  kinetic energy EKIN   =         9.474526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.37 K)
  nose potential ES     =        -9.830069
  nose kinetic   EPS    =         0.533836
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335131 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3788: real time    0.6043
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.77        796.45

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.018
     LOOP+:  cpu time    5.9905: real time    6.4021


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5248: real time    1.5253
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7006: real time    1.7389

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1522579E+00  (-0.8623439E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0598070 magnetization 

  free energy =  -0.461665681674E+03  energy without entropy=  -0.461403326053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0039
    CHARGE:  cpu time    0.0600: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2410: real time    1.2728

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6544311E-05  (-0.6481494E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0597181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  0.7422

  free energy =  -0.461665688218E+03  energy without entropy=  -0.461403329314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9716: real time    0.9723
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0963: real time    1.1148

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6834307E-07  (-0.1054070E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0597181 magnetization 

  free energy =  -0.461665688286E+03  energy without entropy=  -0.461403333379E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.94381  -630.52858  -628.36786    -0.45927     0.06849     0.66773
  Hartree     4.83320     4.74852     3.22187    -0.01069    -0.27849    -0.56106
  E(xc)    -439.43044  -439.48010  -439.49882    -0.00022     0.00736    -0.01555
  Local      21.92641    23.32423    26.20953    -0.05687     0.65235     0.94733
  n-local   376.51325   376.51325   376.51325     0.00000     0.00000     0.00000
  augment    17.13669    17.13669    17.13669     0.00000     0.00000     0.00000
  Kinetic   619.27980   621.97716   622.49472    -0.06325    -0.26589     0.43138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40361     5.77967     9.79788    -0.59030     0.18382     1.46984
  in kB       2.63873     1.81481     3.07653    -0.18535     0.05772     0.46153
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.56 kB
  Total+kin.     4.439       3.812       5.436      -0.058       0.071       0.563


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66568829 eV

  energy  without entropy=     -461.40333338  energy(sigma->0) =     -461.53451083
 
 d Force = 0.1523007E+00[ 0.133E+00, 0.171E+00]  d Energy = 0.1522645E+00 0.362E-04
 d Force = 0.2461591E+00[ 0.207E+00, 0.285E+00]  d Ewald  = 0.2461595E+00-0.408E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2142


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.665688  see above
  kinetic energy EKIN   =        10.136956
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.95 K)
  nose potential ES     =       -10.336657
  nose kinetic   EPS    =         0.526471
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338918 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3784: real time    0.6019
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        802.42        797.19

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.018
     LOOP+:  cpu time    6.0207: real time    6.4509


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5158: real time    1.5161
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6916: real time    1.7302

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1507338E+00  (-0.8781048E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0591837 magnetization 

  free energy =  -0.461816422014E+03  energy without entropy=  -0.461553298929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0600: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2426: real time    1.2733

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6690775E-05  (-0.6645298E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0590830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571

  free energy =  -0.461816428705E+03  energy without entropy=  -0.461553312533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1199
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8991: real time    0.8993
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0302: real time    1.0477

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5555921E-07  (-0.1284326E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0590830 magnetization 

  free energy =  -0.461816428761E+03  energy without entropy=  -0.461553307427E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.97763  -630.47113  -628.63503    -0.54243     0.09704     0.60010
  Hartree     4.78195     4.76595     3.17131    -0.01483    -0.26081    -0.56932
  E(xc)    -439.40250  -439.45122  -439.47099     0.00044     0.00811    -0.01380
  Local      22.10249    23.31630    26.39846    -0.05633     0.60574     0.97617
  n-local   376.40057   376.40057   376.40057     0.00000     0.00000     0.00000
  augment    17.13157    17.13157    17.13157     0.00000     0.00000     0.00000
  Kinetic   619.17884   621.78386   622.49615    -0.09358    -0.29882     0.37746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.30379     5.56441     9.58054    -0.70674     0.15126     1.37062
  in kB       2.60739     1.74722     3.00828    -0.22192     0.04749     0.43037
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.65 kB
  Total+kin.     4.522       3.900       5.524      -0.080       0.059       0.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81642876 eV

  energy  without entropy=     -461.55330743  energy(sigma->0) =     -461.68486809
 
 d Force = 0.1507397E+00[ 0.130E+00, 0.171E+00]  d Energy = 0.1507405E+00-0.774E-06
 d Force = 0.2435489E+00[ 0.202E+00, 0.286E+00]  d Ewald  = 0.2435475E+00 0.142E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2166


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.816429  see above
  kinetic energy EKIN   =        10.819862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.17 K)
  nose potential ES     =       -10.831368
  nose kinetic   EPS    =         0.485057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342878 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3791: real time    0.5731
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        803.05        797.93

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.018
     LOOP+:  cpu time    5.9516: real time    6.3536


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4700: real time    1.4702
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6458: real time    1.6844

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.1449291E+00  (-0.9176848E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0585814 magnetization 

  free energy =  -0.461961357821E+03  energy without entropy=  -0.461697419674E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2623: real time    1.2774

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5724229E-05  (-0.5650457E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0584821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6371
  0.6371

  free energy =  -0.461961363545E+03  energy without entropy=  -0.461697421138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8945: real time    0.8954
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0175: real time    1.0441

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5487436E-07  (-0.1069339E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0584821 magnetization 

  free energy =  -0.461961363600E+03  energy without entropy=  -0.461697425828E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2261: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.00979  -630.39769  -628.90882    -0.63058     0.13434     0.53061
  Hartree     4.72903     4.78710     3.12351    -0.02117    -0.23941    -0.57707
  E(xc)    -439.37634  -439.42353  -439.44422     0.00127     0.00894    -0.01197
  Local      22.27551    23.29104    26.58977    -0.04545     0.54888     1.00570
  n-local   376.29958   376.29958   376.29958     0.00000     0.00000     0.00000
  augment    17.12672    17.12672    17.12672     0.00000     0.00000     0.00000
  Kinetic   619.09686   621.59547   622.48543    -0.12637    -0.33288     0.32057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23008     5.36720     9.36049    -0.82229     0.11986     1.26784
  in kB       2.58424     1.68530     2.93919    -0.25820     0.03763     0.39810
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      4.74 kB
  Total+kin.     4.613       3.998       5.612      -0.101       0.046       0.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.96136360 eV

  energy  without entropy=     -461.69742583  energy(sigma->0) =     -461.82939471
 
 d Force = 0.1449418E+00[ 0.123E+00, 0.167E+00]  d Energy = 0.1449348E+00 0.693E-05
 d Force = 0.2325077E+00[ 0.187E+00, 0.278E+00]  d Ewald  = 0.2325041E+00 0.365E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.961364  see above
  kinetic energy EKIN   =        11.498458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.25 K)
  nose potential ES     =       -11.297356
  nose kinetic   EPS    =         0.413392
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346870 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3787: real time    0.5875
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.93        798.09

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.017
     LOOP+:  cpu time    5.9035: real time    6.3093


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1180
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4662: real time    1.4665
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6417: real time    1.6795

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1348428E+00  (-0.9888857E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0580371 magnetization 

  free energy =  -0.462096206369E+03  energy without entropy=  -0.461831419686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6593893E-05  (-0.6521812E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0579355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.462096212963E+03  energy without entropy=  -0.461831433639E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0364: real time    1.0366
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1629: real time    1.1787

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7660174E-07  (-0.1317462E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0579355 magnetization 

  free energy =  -0.462096213040E+03  energy without entropy=  -0.461831428762E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.03754  -630.30664  -629.18492    -0.72338     0.17983     0.45943
  Hartree     4.67994     4.81468     3.07607    -0.02986    -0.21434    -0.58442
  E(xc)    -439.35272  -439.39857  -439.41932     0.00222     0.00982    -0.01008
  Local      22.43576    23.24304    26.78255    -0.02359     0.48161     1.03617
  n-local   376.20558   376.20558   376.20558     0.00000     0.00000     0.00000
  augment    17.12230    17.12230    17.12230     0.00000     0.00000     0.00000
  Kinetic   619.03841   621.41646   622.46312    -0.16120    -0.36710     0.26072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18024     5.18536     9.13389    -0.93581     0.08982     1.16182
  in kB       2.56859     1.62820     2.86804    -0.29384     0.02820     0.36481
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.48 kB
  total pressure  =      4.83 kB
  Total+kin.     4.709       4.099       5.692      -0.123       0.033       0.490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.09621304 eV

  energy  without entropy=     -461.83142876  energy(sigma->0) =     -461.96382090
 
 d Force = 0.1348611E+00[ 0.112E+00, 0.158E+00]  d Energy = 0.1348494E+00 0.117E-04
 d Force = 0.2128136E+00[ 0.165E+00, 0.261E+00]  d Ewald  = 0.2128080E+00 0.566E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.096213  see above
  kinetic energy EKIN   =        12.143302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.29 K)
  nose potential ES     =       -11.717891
  nose kinetic   EPS    =         0.320043
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350759 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.3783: real time    0.5663
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        803.32        798.16

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.015
     LOOP+:  cpu time    6.0491: real time    6.4097


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5948: real time    1.5950
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7708: real time    1.8082

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1206818E+00  (-0.1086005E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0575477 magnetization 

  free energy =  -0.462216894784E+03  energy without entropy=  -0.461951271389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1243
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0338: real time    1.0340
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2273: real time    1.2519

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9108433E-05  (-0.9048250E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0574496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  0.6804

  free energy =  -0.462216903893E+03  energy without entropy=  -0.461951276574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1144
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9643: real time    0.9647
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0819: real time    1.1065

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.8968027E-07  (-0.1557923E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0574496 magnetization 

  free energy =  -0.462216903982E+03  energy without entropy=  -0.461951281414E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.05829  -630.19678  -629.45867    -0.82032     0.23270     0.38674
  Hartree     4.63250     4.84797     3.03428    -0.04089    -0.18573    -0.59141
  E(xc)    -439.33247  -439.37700  -439.39702     0.00324     0.01072    -0.00818
  Local      22.58174    23.17075    26.96743     0.00951     0.40415     1.06766
  n-local   376.12217   376.12217   376.12217     0.00000     0.00000     0.00000
  augment    17.11835    17.11835    17.11835     0.00000     0.00000     0.00000
  Kinetic   619.00681   621.25089   622.43036    -0.19781    -0.40073     0.19869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15932     5.02486     8.90542    -1.04626     0.06110     1.05349
  in kB       2.56202     1.57780     2.79630    -0.32852     0.01919     0.33080
  external pressure =        2.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.61 kB
  total pressure  =      4.92 kB
  Total+kin.     4.804       4.199       5.757      -0.146       0.019       0.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.21690398 eV

  energy  without entropy=     -461.95128141  energy(sigma->0) =     -462.08409270
 
 d Force = 0.1206607E+00[ 0.962E-01, 0.145E+00]  d Energy = 0.1206909E+00-0.302E-04
 d Force = 0.1846494E+00[ 0.134E+00, 0.235E+00]  d Ewald  = 0.1846417E+00 0.762E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.216904  see above
  kinetic energy EKIN   =        12.721932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.26 K)
  nose potential ES     =       -12.077085
  nose kinetic   EPS    =         0.217655
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354401 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.3790: real time    0.5849
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        803.16        798.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
     LOOP+:  cpu time    6.0704: real time    6.4697


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1209
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.6041: real time    1.6045
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7792: real time    1.8208

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1026232E+00  (-0.1124324E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0571270 magnetization 

  free energy =  -0.462319527112E+03  energy without entropy=  -0.462053101501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0461: real time    1.0462
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2349: real time    1.2523

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1225470E-04  (-0.1217618E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0570423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.462319539367E+03  energy without entropy=  -0.462053123574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1168
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0142: real time    1.0144
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1421: real time    1.1590

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1140043E-06  (-0.2090341E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0570423 magnetization 

  free energy =  -0.462319539481E+03  energy without entropy=  -0.462053117028E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.06983  -630.06745  -629.72515    -0.92071     0.29184     0.31278
  Hartree     4.59210     4.88926     2.99570    -0.05433    -0.15378    -0.59811
  E(xc)    -439.31643  -439.35850  -439.37790     0.00443     0.01149    -0.00624
  Local      22.70441    23.06992    27.14329     0.05390     0.31688     1.10051
  n-local   376.05918   376.05918   376.05918     0.00000     0.00000     0.00000
  augment    17.11507    17.11507    17.11507     0.00000     0.00000     0.00000
  Kinetic   619.00580   621.10295   622.38790    -0.23535    -0.43276     0.13472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17881     4.89893     8.68659    -1.15207     0.03367     0.94365
  in kB       2.56814     1.53826     2.72759    -0.36175     0.01057     0.29631
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.72 kB
  total pressure  =      5.00 kB
  Total+kin.     4.897       4.295       5.803      -0.170       0.004       0.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.31953948 eV

  energy  without entropy=     -462.05311703  energy(sigma->0) =     -462.18632825
 
 d Force = 0.1026282E+00[ 0.771E-01, 0.128E+00]  d Energy = 0.1026355E+00-0.728E-05
 d Force = 0.1486983E+00[ 0.955E-01, 0.202E+00]  d Ewald  = 0.1486886E+00 0.964E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.319539  see above
  kinetic energy EKIN   =        13.201382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.16 K)
  nose potential ES     =       -12.360687
  nose kinetic   EPS    =         0.121343
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357502 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.3779: real time    0.5646
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.81        798.16

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
     LOOP+:  cpu time    6.1305: real time    6.5109


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.4867: real time    1.4869
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6629: real time    1.7027

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.8139075E-01  (-0.9933535E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0567975 magnetization 

  free energy =  -0.462400930117E+03  energy without entropy=  -0.462133791654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2766

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8131264E-05  (-0.8074504E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0567257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  0.7773

  free energy =  -0.462400938248E+03  energy without entropy=  -0.462133795686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9631: real time    0.9633
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0855: real time    1.1074

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7526432E-07  (-0.1534078E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0567257 magnetization 

  free energy =  -0.462400938324E+03  energy without entropy=  -0.462133800743E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.07045  -629.91865  -629.97948    -1.02371     0.35589     0.23780
  Hartree     4.55580     4.93708     2.96620    -0.06996    -0.11885    -0.60465
  E(xc)    -439.30522  -439.34322  -439.36231     0.00586     0.01199    -0.00428
  Local      22.80408    22.94099    27.30010     0.10900     0.22057     1.13487
  n-local   376.00482   376.00482   376.00482     0.00000     0.00000     0.00000
  augment    17.11252    17.11252    17.11252     0.00000     0.00000     0.00000
  Kinetic   619.03707   620.97606   622.33744    -0.27332    -0.46221     0.06975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22713     4.79810     8.46779    -1.25213     0.00739     0.83348
  in kB       2.58331     1.50660     2.65888    -0.39317     0.00232     0.26171
  external pressure =        2.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.81 kB
  total pressure  =      5.06 kB
  Total+kin.     4.978       4.375       5.821      -0.195      -0.011       0.407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.40093832 eV

  energy  without entropy=     -462.13380074  energy(sigma->0) =     -462.26736953
 
 d Force = 0.8141616E-01[ 0.552E-01, 0.108E+00]  d Energy = 0.8139884E-01 0.173E-04
 d Force = 0.1061719E+00[ 0.511E-01, 0.161E+00]  d Ewald  = 0.1061602E+00 0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.400938  see above
  kinetic energy EKIN   =        13.551685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.04 K)
  nose potential ES     =       -12.556897
  nose kinetic   EPS    =         0.046327
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359823 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.3780: real time    0.5665
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        802.42        797.85

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.006
     LOOP+:  cpu time    6.0013: real time    6.3699


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5260: real time    1.5268
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7014: real time    1.7418

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.5772478E-01  (-0.9970600E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0565729 magnetization 

  free energy =  -0.462458663024E+03  energy without entropy=  -0.462190925138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0480: real time    1.0482
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2402: real time    1.2588

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7675889E-05  (-0.7620679E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0565143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.6856

  free energy =  -0.462458670700E+03  energy without entropy=  -0.462190938950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9729: real time    0.9731
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1017: real time    1.1172

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5582115E-07  (-0.1528580E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0565143 magnetization 

  free energy =  -0.462458670756E+03  energy without entropy=  -0.462190934187E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.05914  -629.75118  -630.21702    -1.12830     0.42325     0.16210
  Hartree     4.52897     4.99348     2.94255    -0.08743    -0.08134    -0.61127
  E(xc)    -439.29922  -439.33250  -439.35026     0.00750     0.01212    -0.00226
  Local      22.87296    22.78184    27.43787     0.17374     0.11622     1.17126
  n-local   375.97631   375.97631   375.97631     0.00000     0.00000     0.00000
  augment    17.11082    17.11082    17.11082     0.00000     0.00000     0.00000
  Kinetic   619.10281   620.87244   622.27998    -0.31084    -0.48804     0.00414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32201     4.73972     8.26875    -1.34533    -0.01779     0.72397
  in kB       2.61311     1.48827     2.59638    -0.42243    -0.00559     0.22732
  external pressure =        2.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.87 kB
  total pressure  =      5.10 kB
  Total+kin.     5.049       4.439       5.810      -0.220      -0.026       0.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.45867076 eV

  energy  without entropy=     -462.19093419  energy(sigma->0) =     -462.32480247
 
 d Force = 0.5770834E-01[ 0.308E-01, 0.847E-01]  d Energy = 0.5773243E-01-0.241E-04
 d Force = 0.5877694E-01[ 0.256E-02, 0.115E+00]  d Ewald  = 0.5876419E-01 0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.458671  see above
  kinetic energy EKIN   =        13.749316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.18 K)
  nose potential ES     =       -12.657097
  nose kinetic   EPS    =         0.005224
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361227 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.3784: real time    0.5598
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.13 KBytes
  max/ min on nodes  :        802.23        797.97

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
     LOOP+:  cpu time    6.0354: real time    6.3982


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4247: real time    1.4249
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6006: real time    1.6385

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.3247457E-01  (-0.9612389E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0564649 magnetization 

  free energy =  -0.462491145271E+03  energy without entropy=  -0.462222966469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0574: real time    1.0576
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4914220E-05  (-0.4825557E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0564376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7239
  0.7239

  free energy =  -0.462491150185E+03  energy without entropy=  -0.462222964490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8871: real time    0.8873
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0163: real time    1.0389

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.3668720E-07  (-0.1187035E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0564376 magnetization 

  free energy =  -0.462491150148E+03  energy without entropy=  -0.462222969833E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.03571  -629.56661  -630.43362    -1.23337     0.49218     0.08599
  Hartree     4.50820     5.05631     2.92948    -0.10657    -0.04194    -0.61792
  E(xc)    -439.29880  -439.32785  -439.34157     0.00925     0.01195    -0.00016
  Local      22.91355    22.59591    27.54864     0.24713     0.00542     1.20964
  n-local   375.97241   375.97241   375.97241     0.00000     0.00000     0.00000
  augment    17.11021    17.11021    17.11021     0.00000     0.00000     0.00000
  Kinetic   619.20324   620.79351   622.21714    -0.34730    -0.50948    -0.06113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46160     4.72239     8.09119    -1.43086    -0.04187     0.61643
  in kB       2.65694     1.48283     2.54063    -0.44929    -0.01315     0.19356
  external pressure =        2.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.89 kB
  total pressure  =      5.12 kB
  Total+kin.     5.105       4.482       5.766      -0.248      -0.041       0.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.49115015 eV

  energy  without entropy=     -462.22296983  energy(sigma->0) =     -462.35705999
 
 d Force = 0.3249922E-01[ 0.547E-02, 0.595E-01]  d Energy = 0.3247939E-01 0.198E-04
 d Force = 0.8606358E-02[-0.481E-01, 0.653E-01]  d Ewald  = 0.8592513E-02 0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2128


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.491150  see above
  kinetic energy EKIN   =        13.780477
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.15 K)
  nose potential ES     =       -12.656424
  nose kinetic   EPS    =         0.005594
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361503 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.3744: real time    0.5886
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6395.16 KBytes
  max/ min on nodes  :        802.50        797.30

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
     LOOP+:  cpu time    5.8474: real time    6.2623


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4558: real time    1.4560
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6313: real time    1.6704

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.7136945E-02  (-0.1033324E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0565028 magnetization 

  free energy =  -0.462498287131E+03  energy without entropy=  -0.462229841400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0465: real time    1.0467
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0595: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2339: real time    1.2587

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6187696E-05  (-0.6149273E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0564840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183

  free energy =  -0.462498293318E+03  energy without entropy=  -0.462229852102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8873: real time    0.8876
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0089: real time    1.0298

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.2166416E-08  (-0.1296708E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0564840 magnetization 

  free energy =  -0.462498293316E+03  energy without entropy=  -0.462229848673E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -624.00080  -629.36731  -630.62581    -1.33773     0.56090     0.00981
  Hartree     4.49745     5.12647     2.92418    -0.12703    -0.00110    -0.62479
  E(xc)    -439.30466  -439.32911  -439.33619     0.01107     0.01166     0.00201
  Local      22.92158    22.38419    27.63303     0.32754    -0.11052     1.25055
  n-local   375.99087   375.99087   375.99087     0.00000     0.00000     0.00000
  augment    17.11058    17.11058    17.11058     0.00000     0.00000     0.00000
  Kinetic   619.33749   620.73943   622.15005    -0.38186    -0.52567    -0.12570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64103     4.74363     7.93521    -1.50802    -0.06473     0.51188
  in kB       2.71328     1.48950     2.49165    -0.47352    -0.02033     0.16073
  external pressure =        2.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.88 kB
  total pressure  =      5.11 kB
  Total+kin.     5.144       4.500       5.690      -0.276      -0.057       0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.49829332 eV

  energy  without entropy=     -462.22984867  energy(sigma->0) =     -462.36407099
 
 d Force = 0.7146886E-02[-0.196E-01, 0.339E-01]  d Energy = 0.7143168E-02 0.372E-05
 d Force =-0.4200915E-01[-0.984E-01, 0.144E-01]  d Ewald  =-0.4202342E-01 0.143E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.498293  see above
  kinetic energy EKIN   =        13.643332
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.89 K)
  nose potential ES     =       -12.554111
  nose kinetic   EPS    =         0.048381
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360691 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.3793: real time    0.5392
    FEWALD:  cpu time    0.0236: real time    0.0241

 real space projection operators:
  total allocation   :       6395.90 KBytes
  max/ min on nodes  :        802.46        797.62

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
     LOOP+:  cpu time    5.8560: real time    6.2086


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1221
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5608: real time    1.5614
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7368: real time    1.7781

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1727314E-01  (-0.1176954E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0566328 magnetization 

  free energy =  -0.462481020182E+03  energy without entropy=  -0.462212509744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1092
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0599: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2629

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7922449E-05  (-0.7877321E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0566379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199

  free energy =  -0.462481028105E+03  energy without entropy=  -0.462212515510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1071
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9716: real time    0.9719
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0971: real time    1.1082

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4902176E-08  (-0.1521599E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0566379 magnetization 

  free energy =  -0.462481028110E+03  energy without entropy=  -0.462212518886E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2937: real time    0.2938
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.95586  -629.15627  -630.79106    -1.44020     0.62764    -0.06612
  Hartree     4.49329     5.20132     2.92971    -0.14837     0.04037    -0.63186
  E(xc)    -439.31748  -439.33453  -439.33441     0.01295     0.01138     0.00417
  Local      22.90195    22.15202    27.68637     0.41317    -0.22956     1.29412
  n-local   376.03504   376.03504   376.03504     0.00000     0.00000     0.00000
  augment    17.11182    17.11182    17.11182     0.00000     0.00000     0.00000
  Kinetic   619.50214   620.70931   622.08030    -0.41404    -0.53626    -0.18885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.85941     4.80722     7.80627    -1.57649    -0.08643     0.41146
  in kB       2.78185     1.50947     2.45117    -0.49502    -0.02714     0.12920
  external pressure =        2.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.83 kB
  total pressure  =      5.08 kB
  Total+kin.     5.166       4.494       5.583      -0.305      -0.071       0.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.48102811 eV

  energy  without entropy=     -462.21251889  energy(sigma->0) =     -462.34677350
 
 d Force =-0.1728151E-01[-0.435E-01, 0.895E-02]  d Energy =-0.1726521E-01-0.163E-04
 d Force =-0.9071583E-01[-0.146E+00,-0.354E-01]  d Ewald  =-0.9073011E-01 0.143E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.481028  see above
  kinetic energy EKIN   =        13.347979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.71 K)
  nose potential ES     =       -12.353532
  nose kinetic   EPS    =         0.127693
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358889 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3768: real time    0.5617
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        803.36        797.93

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
     LOOP+:  cpu time    6.0507: real time    6.4165


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5882: real time    1.5885
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7642: real time    1.8006

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3980864E-01  (-0.1381917E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0568619 magnetization 

  free energy =  -0.462441219468E+03  energy without entropy=  -0.462172846066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0629: real time    1.0631
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2726

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.1109450E-04  (-0.1107600E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0568957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  0.7621

  free energy =  -0.462441230562E+03  energy without entropy=  -0.462172861340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.1160: real time    1.1162
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2660

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.7049266E-07  (-0.2127016E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0568957 magnetization 

  free energy =  -0.462441230633E+03  energy without entropy=  -0.462172858968E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3332: real time    0.3333
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.90304  -628.93703  -630.92774    -1.53965     0.69077    -0.14144
  Hartree     4.49859     5.28080     2.94294    -0.17016     0.08196    -0.63926
  E(xc)    -439.33736  -439.34274  -439.33662     0.01481     0.01111     0.00629
  Local      22.85364    21.90279    27.71134     0.50194    -0.34997     1.34076
  n-local   376.10472   376.10472   376.10472     0.00000     0.00000     0.00000
  augment    17.11392    17.11392    17.11392     0.00000     0.00000     0.00000
  Kinetic   619.69409   620.70124   622.00925    -0.44305    -0.54097    -0.25035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.11307     4.91220     7.70632    -1.63610    -0.10710     0.31599
  in kB       2.86150     1.54243     2.41978    -0.51373    -0.03363     0.09922
  external pressure =        2.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.76 kB
  total pressure  =      5.03 kB
  Total+kin.     5.174       4.467       5.451      -0.333      -0.086       0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.44123063 eV

  energy  without entropy=     -462.17285897  energy(sigma->0) =     -462.30704480
 
 d Force =-0.3981696E-01[-0.652E-01,-0.144E-01]  d Energy =-0.3979748E-01-0.195E-04
 d Force =-0.1353658E+00[-0.189E+00,-0.818E-01]  d Ewald  =-0.1353800E+00 0.143E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.441231  see above
  kinetic energy EKIN   =        12.914958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.26 K)
  nose potential ES     =       -12.061951
  nose kinetic   EPS    =         0.231966
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356257 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3776: real time    0.5731
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.81        798.12

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.987
     LOOP+:  cpu time    6.2445: real time    6.6247


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5401: real time    1.5402
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7150: real time    1.7537

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5956849E-01  (-0.1174490E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0571994 magnetization 

  free energy =  -0.462381662070E+03  energy without entropy=  -0.462113625001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0471: real time    1.0474
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2352: real time    1.2631

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8285489E-05  (-0.8237163E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0572492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815

  free energy =  -0.462381670355E+03  energy without entropy=  -0.462113630395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9266: real time    0.9268
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0503: real time    1.0642

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2351271E-07  (-0.1623432E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0572492 magnetization 

  free energy =  -0.462381670379E+03  energy without entropy=  -0.462113632159E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2945
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.84501  -628.71339  -631.03523    -1.63504     0.74885    -0.21581
  Hartree     4.50931     5.36273     2.96590    -0.19194     0.12291    -0.64699
  E(xc)    -439.36343  -439.35395  -439.34319     0.01660     0.01074     0.00836
  Local      22.78373    21.64269    27.70616     0.59191    -0.46948     1.39044
  n-local   376.18506   376.18506   376.18506     0.00000     0.00000     0.00000
  augment    17.11680    17.11680    17.11680     0.00000     0.00000     0.00000
  Kinetic   619.90835   620.71254   621.93784    -0.46874    -0.54008    -0.30960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.38332     5.04098     7.62185    -1.68721    -0.12707     0.22640
  in kB       2.94636     1.58287     2.39326    -0.52978    -0.03990     0.07109
  external pressure =        2.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.65 kB
  total pressure  =      4.96 kB
  Total+kin.     5.165       4.419       5.297      -0.362      -0.099       0.215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.38167038 eV

  energy  without entropy=     -462.11363216  energy(sigma->0) =     -462.24765127
 
 d Force =-0.5956853E-01[-0.838E-01,-0.353E-01]  d Energy =-0.5956025E-01-0.828E-05
 d Force =-0.1741732E+00[-0.226E+00,-0.123E+00]  d Ewald  =-0.1741866E+00 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.381670  see above
  kinetic energy EKIN   =        12.372484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.41 K)
  nose potential ES     =       -11.690025
  nose kinetic   EPS    =         0.346199
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353011 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3779: real time    0.5623
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.97        798.12

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.984
     LOOP+:  cpu time    5.9874: real time    6.3563


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5428: real time    1.5434
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7173: real time    1.7535

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.7584386E-01  (-0.1042828E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0576121 magnetization 

  free energy =  -0.462305826494E+03  energy without entropy=  -0.462038300774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0576: real time    1.0578
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2632

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7582299E-05  (-0.7606227E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0576752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8354
  0.8354

  free energy =  -0.462305834077E+03  energy without entropy=  -0.462038307736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9838: real time    0.9840
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1007: real time    1.1275

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3676178E-08  (-0.1474760E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0576752 magnetization 

  free energy =  -0.462305834080E+03  energy without entropy=  -0.462038307935E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2931: real time    0.2936
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.78475  -628.48926  -631.11377    -1.72549     0.80070    -0.28891
  Hartree     4.52717     5.44582     2.99533    -0.21321     0.16286    -0.65514
  E(xc)    -439.39399  -439.36894  -439.35428     0.01828     0.01018     0.01045
  Local      22.69338    21.37758    27.67525     0.68086    -0.58653     1.44326
  n-local   376.28267   376.28267   376.28267     0.00000     0.00000     0.00000
  augment    17.12028    17.12028    17.12028     0.00000     0.00000     0.00000
  Kinetic   620.14084   620.73921   621.86666    -0.49066    -0.53384    -0.36644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67412     5.19586     7.56064    -1.73022    -0.14664     0.14323
  in kB       3.03767     1.63150     2.37404    -0.54329    -0.04605     0.04497
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.53 kB
  total pressure  =      4.88 kB
  Total+kin.     5.148       4.355       5.129      -0.389      -0.112       0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.30583408 eV

  energy  without entropy=     -462.03830793  energy(sigma->0) =     -462.17207101
 
 d Force =-0.7587194E-01[-0.989E-01,-0.529E-01]  d Energy =-0.7583630E-01-0.356E-04
 d Force =-0.2058315E+00[-0.255E+00,-0.157E+00]  d Ewald  =-0.2058443E+00 0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.305834  see above
  kinetic energy EKIN   =        11.752865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.16 K)
  nose potential ES     =       -11.251108
  nose kinetic   EPS    =         0.454656
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349422 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3783: real time    0.5768
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        802.97        798.01

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.982
     LOOP+:  cpu time    6.0502: real time    6.4354


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4018: real time    1.4020
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5766: real time    1.6142

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.8835154E-01  (-0.1005583E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0580851 magnetization 

  free energy =  -0.462217482536E+03  energy without entropy=  -0.461950624553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0683: real time    1.0685
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2573: real time    1.2743

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4435417E-05  (-0.4388389E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0581615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  0.8083

  free energy =  -0.462217486971E+03  energy without entropy=  -0.461950627238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8313: real time    0.8315
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9655: real time    0.9793

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.6302434E-07  (-0.9895382E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0581615 magnetization 

  free energy =  -0.462217486908E+03  energy without entropy=  -0.461950628482E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.72537  -628.26844  -631.16437    -1.81025     0.84539    -0.36042
  Hartree     4.54840     5.52843     3.03204    -0.23344     0.20120    -0.66350
  E(xc)    -439.42679  -439.38767  -439.36983     0.01984     0.00948     0.01259
  Local      22.59000    21.11341    27.61931     0.76699    -0.69930     1.49890
  n-local   376.38248   376.38248   376.38248     0.00000     0.00000     0.00000
  augment    17.12422    17.12422    17.12422     0.00000     0.00000     0.00000
  Kinetic   620.38595   620.77765   621.79640    -0.50906    -0.52281    -0.42059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96741     5.35857     7.50876    -1.76592    -0.16604     0.06698
  in kB       3.12976     1.68259     2.35775    -0.55450    -0.05214     0.02103
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.39 kB
  total pressure  =      4.78 kB
  Total+kin.     5.121       4.278       4.951      -0.415      -0.124       0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.21748691 eV

  energy  without entropy=     -461.95062848  energy(sigma->0) =     -462.08405770
 
 d Force =-0.8835602E-01[-0.110E+00,-0.668E-01]  d Energy =-0.8834717E-01-0.885E-05
 d Force =-0.2295741E+00[-0.275E+00,-0.184E+00]  d Ewald  =-0.2295855E+00 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.217487  see above
  kinetic energy EKIN   =        11.088920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.53 K)
  nose potential ES     =       -10.760467
  nose kinetic   EPS    =         0.543394
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345639 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3796: real time    0.5741
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.40        797.77

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.980
     LOOP+:  cpu time    5.7803: real time    6.1465


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4715: real time    1.4717
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6467: real time    1.6817

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.9679533E-01  (-0.1118015E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0585992 magnetization 

  free energy =  -0.462120691644E+03  energy without entropy=  -0.461854627761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1114
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0701: real time    1.0702
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.2760

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5263170E-05  (-0.5214086E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0586834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7288
  0.7288

  free energy =  -0.462120696908E+03  energy without entropy=  -0.461854631963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.8463: real time    0.8466
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9614: real time    0.9897

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.3902733E-07  (-0.1136298E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0586834 magnetization 

  free energy =  -0.462120696869E+03  energy without entropy=  -0.461854633171E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.66991  -628.05451  -631.18863    -1.88876     0.88228    -0.43003
  Hartree     4.57422     5.60883     3.07303    -0.25242     0.23760    -0.67214
  E(xc)    -439.45969  -439.40890  -439.38943     0.02123     0.00871     0.01477
  Local      22.47566    20.85599    27.54367     0.84866    -0.80658     1.55729
  n-local   376.49059   376.49059   376.49059     0.00000     0.00000     0.00000
  augment    17.12842    17.12842    17.12842     0.00000     0.00000     0.00000
  Kinetic   620.63965   620.82368   621.72655    -0.52357    -0.50735    -0.47207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26745     5.53261     7.47272    -1.79487    -0.18534    -0.00218
  in kB       3.22397     1.73724     2.34643    -0.56359    -0.05820    -0.00068
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.69 kB
  Total+kin.     5.092       4.196       4.774      -0.440      -0.136       0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.12069687 eV

  energy  without entropy=     -461.85463317  energy(sigma->0) =     -461.98766502
 
 d Force =-0.9682662E-01[-0.117E+00,-0.767E-01]  d Energy =-0.9679004E-01-0.366E-04
 d Force =-0.2451360E+00[-0.288E+00,-0.202E+00]  d Ewald  =-0.2451458E+00 0.983E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.120697  see above
  kinetic energy EKIN   =        10.411141
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.47 K)
  nose potential ES     =       -10.234466
  nose kinetic   EPS    =         0.602150
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341871 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3776: real time    0.5676
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        803.05        798.32

    ORTHCH:  cpu time    0.1013: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.978
     LOOP+:  cpu time    5.8374: real time    6.2159


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5422: real time    1.5423
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7184: real time    1.7566

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1013455E+00  (-0.1242144E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0591404 magnetization 

  free energy =  -0.462019351424E+03  energy without entropy=  -0.461754176945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0832: real time    1.0834
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2668: real time    1.2926

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6455981E-05  (-0.6473554E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0592261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271

  free energy =  -0.462019357880E+03  energy without entropy=  -0.461754184145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8884: real time    0.8886
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0158: real time    1.0307

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.1238413E-07  (-0.1195844E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0592261 magnetization 

  free energy =  -0.462019357868E+03  energy without entropy=  -0.461754184909E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.62118  -627.85063  -631.18853    -1.96064     0.91096    -0.49746
  Hartree     4.60098     5.68610     3.11871    -0.26985     0.27173    -0.68087
  E(xc)    -439.49104  -439.43128  -439.41221     0.02244     0.00788     0.01694
  Local      22.35790    20.60965    27.45015     0.92455    -0.90721     1.61802
  n-local   376.60307   376.60307   376.60307     0.00000     0.00000     0.00000
  augment    17.13279    17.13279    17.13279     0.00000     0.00000     0.00000
  Kinetic   620.89632   620.87408   621.65735    -0.53466    -0.48815    -0.52080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.56736     5.71229     7.44984    -1.81816    -0.20480    -0.06416
  in kB       3.31814     1.79366     2.33925    -0.57090    -0.06431    -0.02015
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.59 kB
  Total+kin.     5.064       4.113       4.603      -0.462      -0.147       0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.01935787 eV

  energy  without entropy=     -461.75418491  energy(sigma->0) =     -461.88677139
 
 d Force =-0.1013401E+00[-0.120E+00,-0.827E-01]  d Energy =-0.1013390E+00-0.114E-05
 d Force =-0.2527036E+00[-0.292E+00,-0.213E+00]  d Ewald  =-0.2527124E+00 0.880E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.019358  see above
  kinetic energy EKIN   =         9.745700
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.79 K)
  nose potential ES     =        -9.689821
  nose kinetic   EPS    =         0.625324
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338155 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5790
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        803.05        798.40

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.977
     LOOP+:  cpu time    6.0002: real time    6.3712


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6146: real time    1.6149
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7902: real time    1.8255

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1021198E+00  (-0.1083145E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0596816 magnetization 

  free energy =  -0.461917238075E+03  energy without entropy=  -0.461653021021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0455: real time    1.0460
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2378: real time    1.2625

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8377693E-05  (-0.8380467E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0597631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6979
  0.6979

  free energy =  -0.461917246452E+03  energy without entropy=  -0.461653029228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1126
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9812: real time    0.9814
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1047: real time    1.1235

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4237336E-08  (-0.1566463E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0597631 magnetization 

  free energy =  -0.461917246457E+03  energy without entropy=  -0.461653029767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2153: real time    0.2154
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.58170  -627.65956  -631.16631    -2.02564     0.93125    -0.56244
  Hartree     4.62981     5.75835     3.16641    -0.28535     0.30348    -0.68961
  E(xc)    -439.51994  -439.45412  -439.43684     0.02344     0.00693     0.01908
  Local      22.23874    20.37950    27.34378     0.99334    -1.00053     1.68076
  n-local   376.71358   376.71358   376.71358     0.00000     0.00000     0.00000
  augment    17.13710    17.13710    17.13710     0.00000     0.00000     0.00000
  Kinetic   621.15224   620.92509   621.58815    -0.54214    -0.46562    -0.56694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.85834     5.88844     7.43437    -1.83635    -0.22450    -0.11916
  in kB       3.40951     1.84897     2.33439    -0.57661    -0.07049    -0.03742
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.50 kB
  Total+kin.     5.038       4.032       4.442      -0.481      -0.158       0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.91724646 eV

  energy  without entropy=     -461.65302977  energy(sigma->0) =     -461.78513811
 
 d Force =-0.1021303E+00[-0.119E+00,-0.849E-01]  d Energy =-0.1021114E+00-0.189E-04
 d Force =-0.2527627E+00[-0.290E+00,-0.216E+00]  d Ewald  =-0.2527701E+00 0.744E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.1926


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.917246  see above
  kinetic energy EKIN   =         9.113490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.15 K)
  nose potential ES     =        -9.142954
  nose kinetic   EPS    =         0.612101
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334609 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5757
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.52        798.59

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.977
     LOOP+:  cpu time    6.1062: real time    6.4843


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5820: real time    1.5824
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7573: real time    1.7958

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.9958562E-01  (-0.9522127E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0601963 magnetization 

  free energy =  -0.461817660834E+03  energy without entropy=  -0.461554436551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1073
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0702: real time    1.0704
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2692

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8408017E-05  (-0.8391076E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0602803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6761
  0.6761

  free energy =  -0.461817669242E+03  energy without entropy=  -0.461554445326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9266: real time    0.9267
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0509: real time    1.0685

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2810793E-07  (-0.1590011E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0602803 magnetization 

  free energy =  -0.461817669270E+03  energy without entropy=  -0.461554445139E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2939: real time    0.2943
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.55359  -627.48362  -631.12430    -2.08363     0.94311    -0.62473
  Hartree     4.65738     5.82517     3.21634    -0.29875     0.33261    -0.69821
  E(xc)    -439.54605  -439.47715  -439.46176     0.02430     0.00585     0.02114
  Local      22.12473    20.16855    27.22647     1.05429    -1.08575     1.74500
  n-local   376.82172   376.82172   376.82172     0.00000     0.00000     0.00000
  augment    17.14127    17.14127    17.14127     0.00000     0.00000     0.00000
  Kinetic   621.40282   620.97420   621.51877    -0.54657    -0.44056    -0.61061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.13680     6.05864     7.42702    -1.85037    -0.24473    -0.16740
  in kB       3.49695     1.90241     2.33208    -0.58102    -0.07685    -0.05256
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.42 kB
  Total+kin.     5.017       3.956       4.294      -0.499      -0.169       0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81766927 eV

  energy  without entropy=     -461.55444514  energy(sigma->0) =     -461.68605720
 
 d Force =-0.9960027E-01[-0.116E+00,-0.836E-01]  d Energy =-0.9957719E-01-0.231E-04
 d Force =-0.2460550E+00[-0.280E+00,-0.212E+00]  d Ewald  =-0.2460614E+00 0.647E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1936


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.817669  see above
  kinetic energy EKIN   =         8.529990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.02 K)
  nose potential ES     =        -8.609472
  nose kinetic   EPS    =         0.565894
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331258 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3770: real time    0.5511
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.55        798.24

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.978
     LOOP+:  cpu time    6.0502: real time    6.3930


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5848: real time    1.5853
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7604: real time    1.7998

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.9416545E-01  (-0.8944518E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606910 magnetization 

  free energy =  -0.461723503796E+03  energy without entropy=  -0.461461282410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0486: real time    1.0488
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2381: real time    1.2565

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7125159E-05  (-0.7105561E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0607717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  0.7432

  free energy =  -0.461723510922E+03  energy without entropy=  -0.461461287712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1106
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9291: real time    0.9294
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0557: real time    1.0679

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1321541E-07  (-0.1418660E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0607717 magnetization 

  free energy =  -0.461723510935E+03  energy without entropy=  -0.461461289211E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.53858  -627.32467  -631.06481    -2.13463     0.94665    -0.68407
  Hartree     4.68488     5.88495     3.26631    -0.30997     0.35908    -0.70666
  E(xc)    -439.56945  -439.50002  -439.48543     0.02502     0.00469     0.02314
  Local      22.01715    19.98081    27.10266     1.10666    -1.16264     1.81040
  n-local   376.92085   376.92085   376.92085     0.00000     0.00000     0.00000
  augment    17.14522    17.14522    17.14522     0.00000     0.00000     0.00000
  Kinetic   621.64562   621.01855   621.44835    -0.54783    -0.41327    -0.65194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.39418     6.21420     7.42166    -1.86075    -0.26548    -0.20913
  in kB       3.57777     1.95126     2.33040    -0.58428    -0.08336    -0.06567
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.35 kB
  Total+kin.     4.999       3.886       4.161      -0.514      -0.179       0.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72351093 eV

  energy  without entropy=     -461.46128921  energy(sigma->0) =     -461.59240007
 
 d Force =-0.9417451E-01[-0.109E+00,-0.793E-01]  d Energy =-0.9415834E-01-0.162E-04
 d Force =-0.2334332E+00[-0.265E+00,-0.202E+00]  d Ewald  =-0.2334386E+00 0.543E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.723511  see above
  kinetic energy EKIN   =         8.005812
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.74 K)
  nose potential ES     =        -8.103785
  nose kinetic   EPS    =         0.493361
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328122 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3745: real time    0.5701
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.48        797.30

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.979
     LOOP+:  cpu time    6.0314: real time    6.4091


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5810: real time    1.5813
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7565: real time    1.7962

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.8618533E-01  (-0.9112436E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0611531 magnetization 

  free energy =  -0.461637325590E+03  energy without entropy=  -0.461376093883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0559: real time    1.0561
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2628

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8788365E-05  (-0.8789777E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0612245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  0.8032

  free energy =  -0.461637334378E+03  energy without entropy=  -0.461376102316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1070
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9044: real time    0.9045
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0275: real time    1.0403

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6405844E-07  (-0.1367915E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0612245 magnetization 

  free energy =  -0.461637334442E+03  energy without entropy=  -0.461376102753E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -623.53803  -627.18417  -630.99007    -2.17869     0.94204    -0.74024
  Hartree     4.70943     5.93804     3.31634    -0.31884     0.38279    -0.71477
  E(xc)    -439.59036  -439.52197  -439.50669     0.02563     0.00351     0.02507
  Local      21.92116    19.81747    26.97426     1.15002    -1.23090     1.87638
  n-local   377.00881   377.00881   377.00881     0.00000     0.00000     0.00000
  augment    17.14887    17.14887    17.14887     0.00000     0.00000     0.00000
  Kinetic   621.87724   621.05669   621.37670    -0.54642    -0.38437    -0.69117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.62564     6.35225     7.41672    -1.86830    -0.28692    -0.24473
  in kB       3.65044     1.99460     2.32885    -0.58664    -0.09009    -0.07685
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.63 kB
  total pressure  =      4.28 kB
  Total+kin.     4.984       3.823       4.044      -0.527      -0.190       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63733444 eV

  energy  without entropy=     -461.37610275  energy(sigma->0) =     -461.50671860
 
 d Force =-0.8617220E-01[-0.999E-01,-0.724E-01]  d Energy =-0.8617649E-01 0.429E-05
 d Force =-0.2157941E+00[-0.245E+00,-0.186E+00]  d Ewald  =-0.2157982E+00 0.411E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.637334  see above
  kinetic energy EKIN   =         7.547676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  234.50 K)
  nose potential ES     =        -7.638842
  nose kinetic   EPS    =         0.403275
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325226 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5778
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        803.09        798.20

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.980
     LOOP+:  cpu time    6.0220: real time    6.3901


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5840: real time    1.5842
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7593: real time    1.7993

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7606020E-01  (-0.8733514E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0615657 magnetization 

  free energy =  -0.461561274180E+03  energy without entropy=  -0.461301001257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0474: real time    1.0476
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2381: real time    1.2564

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7429020E-05  (-0.7407585E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0616221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.461561281609E+03  energy without entropy=  -0.461301006918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8890: real time    0.8892
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0158: real time    1.0335

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.3137757E-10  (-0.1282311E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0616221 magnetization 

  free energy =  -0.461561281608E+03  energy without entropy=  -0.461301008239E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.55287  -627.06323  -630.90213    -2.21595     0.92952    -0.79297
  Hartree     4.73293     5.98278     3.36456    -0.32524     0.40385    -0.72245
  E(xc)    -439.60900  -439.54188  -439.52482     0.02609     0.00237     0.02694
  Local      21.83632    19.68152    26.84519     1.18397    -1.29067     1.94241
  n-local   377.09120   377.09120   377.09120     0.00000     0.00000     0.00000
  augment    17.15205    17.15205    17.15205     0.00000     0.00000     0.00000
  Kinetic   622.09635   621.08645   621.30228    -0.54232    -0.35403    -0.72848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.83548     6.47740     7.41683    -1.87346    -0.30896    -0.27455
  in kB       3.71634     2.03390     2.32888    -0.58826    -0.09701    -0.08621
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.54 kB
  total pressure  =      4.23 kB
  Total+kin.     4.975       3.769       3.945      -0.538      -0.202      -0.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56128161 eV

  energy  without entropy=     -461.30100824  energy(sigma->0) =     -461.43114492
 
 d Force =-0.7606081E-01[-0.890E-01,-0.632E-01]  d Energy =-0.7605283E-01-0.798E-05
 d Force =-0.1940400E+00[-0.222E+00,-0.166E+00]  d Ewald  =-0.1940429E+00 0.290E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.561282  see above
  kinetic energy EKIN   =         7.159211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.43 K)
  nose potential ES     =        -7.225962
  nose kinetic   EPS    =         0.305389
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322643 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3778: real time    0.5738
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        803.75        798.20

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.982
     LOOP+:  cpu time    6.0050: real time    6.3800


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5586: real time    1.5592
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7345: real time    1.7715

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6427573E-01  (-0.8538593E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0619079 magnetization 

  free energy =  -0.461497005875E+03  energy without entropy=  -0.461237641134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0581: real time    1.0584
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2647

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8052939E-05  (-0.8051895E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0619631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758

  free energy =  -0.461497013928E+03  energy without entropy=  -0.461237651983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1166: real time    0.1357
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9277: real time    0.9279
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0729: real time    1.0928

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3723426E-07  (-0.1265347E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0619631 magnetization 

  free energy =  -0.461497013966E+03  energy without entropy=  -0.461237650811E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.58372  -626.96265  -630.80285    -2.24659     0.90933    -0.84200
  Hartree     4.75266     6.01980     3.41130    -0.32927     0.42223    -0.72950
  E(xc)    -439.62536  -439.55872  -439.53954     0.02636     0.00130     0.02878
  Local      21.76673    19.57301    26.71683     1.20861    -1.34189     2.00786
  n-local   377.16273   377.16273   377.16273     0.00000     0.00000     0.00000
  augment    17.15478    17.15478    17.15478     0.00000     0.00000     0.00000
  Kinetic   622.30098   621.10739   621.22456    -0.53600    -0.32273    -0.76403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.01731     6.58484     7.41630    -1.87689    -0.33176    -0.29889
  in kB       3.77343     2.06764     2.32872    -0.58934    -0.10417    -0.09385
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.46 kB
  total pressure  =      4.19 kB
  Total+kin.     4.971       3.724       3.863      -0.547      -0.213      -0.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49701397 eV

  energy  without entropy=     -461.23765081  energy(sigma->0) =     -461.36733239
 
 d Force =-0.6426317E-01[-0.764E-01,-0.521E-01]  d Energy =-0.6426764E-01 0.448E-05
 d Force =-0.1690041E+00[-0.195E+00,-0.143E+00]  d Ewald  =-0.1690062E+00 0.215E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.497014  see above
  kinetic energy EKIN   =         6.841902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.57 K)
  nose potential ES     =        -6.874742
  nose kinetic   EPS    =         0.209450
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320403 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3784: real time    0.5512
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        804.06        798.12

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.985
     LOOP+:  cpu time    6.0399: real time    6.3846


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5523: real time    1.5530
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7292: real time    1.7643

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.5110064E-01  (-0.8238438E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0622007 magnetization 

  free energy =  -0.461445913286E+03  energy without entropy=  -0.461187397488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0691: real time    1.0693
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2762

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8122639E-05  (-0.8119048E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0622361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6281
  0.6281

  free energy =  -0.461445921408E+03  energy without entropy=  -0.461187406691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9062: real time    0.9063
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0318: real time    1.0526

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2796696E-07  (-0.1312810E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0622361 magnetization 

  free energy =  -0.461445921436E+03  energy without entropy=  -0.461187406990E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2256: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.63088  -626.88299  -630.69390    -2.27082     0.88174    -0.88708
  Hartree     4.77026     6.04779     3.45540    -0.33088     0.43808    -0.73593
  E(xc)    -439.63928  -439.57181  -439.55086     0.02642     0.00026     0.03061
  Local      21.71132    19.49392    26.59193     1.22380    -1.38492     2.07233
  n-local   377.22443   377.22443   377.22443     0.00000     0.00000     0.00000
  augment    17.15693    17.15693    17.15693     0.00000     0.00000     0.00000
  Kinetic   622.49075   621.11813   621.14226    -0.52744    -0.29039    -0.79791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.17204     6.67492     7.41470    -1.87892    -0.35523    -0.31798
  in kB       3.82201     2.09592     2.32821    -0.58998    -0.11154    -0.09985
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.40 kB
  total pressure  =      4.15 kB
  Total+kin.     4.971       3.689       3.798      -0.555      -0.226      -0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44592144 eV

  energy  without entropy=     -461.18740699  energy(sigma->0) =     -461.31666421
 
 d Force =-0.5111699E-01[-0.627E-01,-0.396E-01]  d Energy =-0.5109253E-01-0.245E-04
 d Force =-0.1414580E+00[-0.167E+00,-0.116E+00]  d Ewald  =-0.1414592E+00 0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.445921  see above
  kinetic energy EKIN   =         6.595945
  kin. lattice  EKIN_LAT=         0.000000  (temperature  204.93 K)
  nose potential ES     =        -6.593024
  nose kinetic   EPS    =         0.124393
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318608 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3777: real time    0.5600
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        803.75        798.48

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.988
     LOOP+:  cpu time    5.9904: real time    6.3706


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5132: real time    1.5135
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6887: real time    1.7282

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3702126E-01  (-0.7243465E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0624064 magnetization 

  free energy =  -0.461408900146E+03  energy without entropy=  -0.461151159871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0440: real time    1.0442
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2541

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4807220E-05  (-0.4781401E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0624401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  0.7151

  free energy =  -0.461408904953E+03  energy without entropy=  -0.461151167286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8314: real time    0.8316
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9568: real time    0.9745

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.3062723E-08  (-0.8855819E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0624401 magnetization 

  free energy =  -0.461408904956E+03  energy without entropy=  -0.461151165359E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3353: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2254: real time    0.2255
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.69432  -626.82458  -630.57675    -2.28884     0.84700    -0.92789
  Hartree     4.78398     6.06743     3.49681    -0.33013     0.45142    -0.74149
  E(xc)    -439.65036  -439.58089  -439.55894     0.02629    -0.00077     0.03244
  Local      21.67223    19.44385    26.47195     1.22964    -1.41983     2.13509
  n-local   377.26699   377.26699   377.26699     0.00000     0.00000     0.00000
  augment    17.15855    17.15855    17.15855     0.00000     0.00000     0.00000
  Kinetic   622.66461   621.11837   621.05496    -0.51699    -0.25741    -0.83031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.29019     6.73823     7.40208    -1.88003    -0.37959    -0.33216
  in kB       3.85911     2.11580     2.32425    -0.59033    -0.11919    -0.10430
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.36 kB
  total pressure  =      4.13 kB
  Total+kin.     4.972       3.660       3.746      -0.561      -0.239      -0.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40890496 eV

  energy  without entropy=     -461.15116536  energy(sigma->0) =     -461.28003516
 
 d Force =-0.3702122E-01[-0.482E-01,-0.259E-01]  d Energy =-0.3701648E-01-0.474E-05
 d Force =-0.1121192E+00[-0.136E+00,-0.879E-01]  d Ewald  =-0.1121199E+00 0.717E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.408905  see above
  kinetic energy EKIN   =         6.420802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  199.49 K)
  nose potential ES     =        -6.386884
  nose kinetic   EPS    =         0.057724
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317263 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3730: real time    0.5977
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        803.44        798.24

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.991
     LOOP+:  cpu time    5.8581: real time    6.2459


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1254
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5467: real time    1.5470
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7223: real time    1.7690

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2229569E-01  (-0.7324783E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0625519 magnetization 

  free energy =  -0.461386609267E+03  energy without entropy=  -0.461129565267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0626: real time    1.0628
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2437: real time    1.2694

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.5897461E-05  (-0.5867527E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0625738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7356
  0.7356

  free energy =  -0.461386615165E+03  energy without entropy=  -0.461129569747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1055
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9952: real time    0.9954
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1082: real time    1.1296

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2257502E-07  (-0.1111421E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0625738 magnetization 

  free energy =  -0.461386615187E+03  energy without entropy=  -0.461129571482E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0648
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2929: real time    0.2932
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.77376  -626.78760  -630.45266    -2.30089     0.80533    -0.96412
  Hartree     4.79553     6.07754     3.53482    -0.32691     0.46229    -0.74614
  E(xc)    -439.65822  -439.58604  -439.56391     0.02600    -0.00184     0.03428
  Local      21.64746    19.42433    26.35881     1.22608    -1.44690     2.19562
  n-local   377.29651   377.29651   377.29651     0.00000     0.00000     0.00000
  augment    17.15960    17.15960    17.15960     0.00000     0.00000     0.00000
  Kinetic   622.82315   621.10736   620.96154    -0.50472    -0.22368    -0.86133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.37879     6.78021     7.38322    -1.88043    -0.40479    -0.34169
  in kB       3.88693     2.12898     2.31833    -0.59045    -0.12711    -0.10729
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.33 kB
  total pressure  =      4.11 kB
  Total+kin.     4.976       3.640       3.710      -0.567      -0.253      -0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38661519 eV

  energy  without entropy=     -461.12957148  energy(sigma->0) =     -461.25809333
 
 d Force =-0.2230987E-01[-0.332E-01,-0.114E-01]  d Energy =-0.2228977E-01-0.201E-04
 d Force =-0.8163392E-01[-0.105E+00,-0.580E-01]  d Ewald  =-0.8163342E-01-0.500E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.386615  see above
  kinetic energy EKIN   =         6.315723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  196.23 K)
  nose potential ES     =        -6.260649
  nose kinetic   EPS    =         0.015093
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316449 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3775: real time    0.6010
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.12        798.36

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.994
     LOOP+:  cpu time    6.0634: real time    6.4954


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1229
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5390: real time    1.5392
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7147: real time    1.7568

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.7242221E-02  (-0.7692924E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0626231 magnetization 

  free energy =  -0.461379372944E+03  energy without entropy=  -0.461122939106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0692: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2635: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5407916E-05  (-0.5395819E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0626360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  0.8133

  free energy =  -0.461379378352E+03  energy without entropy=  -0.461122946224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1650
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8602: real time    0.8605
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9785: real time    1.0548

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3389368E-07  (-0.8845029E-07)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0626360 magnetization 

  free energy =  -0.461379378386E+03  energy without entropy=  -0.461122944813E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0616
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.86860  -626.77207  -630.32275    -2.30718     0.75694    -0.99541
  Hartree     4.80309     6.07948     3.56958    -0.32136     0.47079    -0.74979
  E(xc)    -439.66243  -439.58749  -439.56581     0.02562    -0.00293     0.03610
  Local      21.63859    19.43388    26.25328     1.21348    -1.46644     2.25331
  n-local   377.30836   377.30836   377.30836     0.00000     0.00000     0.00000
  augment    17.16009    17.16009    17.16009     0.00000     0.00000     0.00000
  Kinetic   622.96576   621.08567   620.86144    -0.49096    -0.18941    -0.89109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.43336     6.79643     7.35270    -1.88040    -0.43105    -0.34688
  in kB       3.90407     2.13408     2.30875    -0.59045    -0.13535    -0.10892
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =      4.10 kB
  Total+kin.     4.983       3.626       3.685      -0.571      -0.268      -0.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37937839 eV

  energy  without entropy=     -461.12294481  energy(sigma->0) =     -461.25116160
 
 d Force =-0.7266633E-02[-0.180E-01, 0.349E-02]  d Energy =-0.7236801E-02-0.298E-04
 d Force =-0.5058600E-01[-0.739E-01,-0.273E-01]  d Ewald  =-0.5058504E-01-0.958E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.379378  see above
  kinetic energy EKIN   =         6.280093
  kin. lattice  EKIN_LAT=         0.000000  (temperature  195.12 K)
  nose potential ES     =        -6.216916
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316192 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3768: real time    0.5739
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        803.20        798.48

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.998
     LOOP+:  cpu time    5.9335: real time    6.3997


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4096: real time    1.4099
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5851: real time    1.6246

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.7845435E-02  (-0.7033411E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0626266 magnetization 

  free energy =  -0.461387223787E+03  energy without entropy=  -0.461131311017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0325: real time    1.0327
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2256: real time    1.2433

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3230796E-05  (-0.3216462E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0626305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  0.6784

  free energy =  -0.461387227018E+03  energy without entropy=  -0.461131314554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8095: real time    0.8097
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9370: real time    0.9537

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1313310E-08  (-0.6492129E-07)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0626305 magnetization 

  free energy =  -0.461387227016E+03  energy without entropy=  -0.461131315415E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2255: real time    0.2256
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.97802  -626.77790  -630.18798    -2.30797     0.70201    -1.02134
  Hartree     4.80947     6.07164     3.60019    -0.31355     0.47709    -0.75222
  E(xc)    -439.66285  -439.58544  -439.56445     0.02517    -0.00400     0.03790
  Local      21.64183    19.47414    26.15712     1.19206    -1.47895     2.30734
  n-local   377.31066   377.31066   377.31066     0.00000     0.00000     0.00000
  augment    17.16005    17.16005    17.16005     0.00000     0.00000     0.00000
  Kinetic   623.09365   621.05295   620.75392    -0.47570    -0.15432    -0.91964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.46330     6.79460     7.31802    -1.87999    -0.45818    -0.34796
  in kB       3.91347     2.13350     2.29786    -0.59032    -0.14387    -0.10926
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.32 kB
  total pressure  =      4.10 kB
  Total+kin.     4.995       3.621       3.676      -0.575      -0.284      -0.087


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38722702 eV

  energy  without entropy=     -461.13131542  energy(sigma->0) =     -461.25927122
 
 d Force = 0.7834593E-02[-0.296E-02, 0.186E-01]  d Energy = 0.7848630E-02-0.140E-04
 d Force =-0.1953618E-01[-0.429E-01, 0.383E-02]  d Ewald  =-0.1953440E-01-0.178E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1929


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.387227  see above
  kinetic energy EKIN   =         6.313629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  196.16 K)
  nose potential ES     =        -6.256564
  nose kinetic   EPS    =         0.013685
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316477 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3741: real time    0.5988
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        803.52        798.20

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.001
     LOOP+:  cpu time    5.7220: real time    6.1074


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1167
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5243: real time    1.5245
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6990: real time    1.7370

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2275166E-01  (-0.6638512E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0625627 magnetization 

  free energy =  -0.461409978676E+03  energy without entropy=  -0.461154493422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0476: real time    1.0477
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2382: real time    1.2569

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4402028E-05  (-0.4393826E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0625550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  0.7753

  free energy =  -0.461409983078E+03  energy without entropy=  -0.461154500955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8330: real time    0.8332
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9733

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.2732759E-07  (-0.7523607E-07)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0625550 magnetization 

  free energy =  -0.461409983105E+03  energy without entropy=  -0.461154498927E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.10087  -626.80485  -630.04917    -2.30348     0.64071    -1.04145
  Hartree     4.81270     6.05537     3.62730    -0.30352     0.48108    -0.75335
  E(xc)    -439.65951  -439.58007  -439.55957     0.02468    -0.00501     0.03966
  Local      21.65841    19.54328    26.07018     1.16220    -1.48451     2.35710
  n-local   377.29477   377.29477   377.29477     0.00000     0.00000     0.00000
  augment    17.15947    17.15947    17.15947     0.00000     0.00000     0.00000
  Kinetic   623.20636   621.01006   620.63895    -0.45931    -0.11858    -0.94714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.45985     6.76654     7.27044    -1.87944    -0.48632    -0.34518
  in kB       3.91239     2.12469     2.28291    -0.59014    -0.15271    -0.10839
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.33 kB
  total pressure  =      4.10 kB
  Total+kin.     5.009       3.622       3.678      -0.577      -0.302      -0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40998311 eV

  energy  without entropy=     -461.15449893  energy(sigma->0) =     -461.28224102
 
 d Force = 0.2275185E-01[ 0.118E-01, 0.337E-01]  d Energy = 0.2275609E-01-0.424E-05
 d Force = 0.1097634E-01[-0.127E-01, 0.347E-01]  d Ewald  = 0.1097881E-01-0.247E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.409983  see above
  kinetic energy EKIN   =         6.416458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  199.36 K)
  nose potential ES     =        -6.378765
  nose kinetic   EPS    =         0.054992
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317299 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3789: real time    0.5905
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        803.09        798.28

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.005
     LOOP+:  cpu time    5.8764: real time    6.2490


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4759: real time    1.4761
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6509: real time    1.6843

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.3720386E-01  (-0.6311465E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0624312 magnetization 

  free energy =  -0.461447186942E+03  energy without entropy=  -0.461192035415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1107
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0583: real time    1.0587
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2645

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2906021E-05  (-0.2882554E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0624099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850

  free energy =  -0.461447189849E+03  energy without entropy=  -0.461192039256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8287: real time    0.8289
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9729

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.8440111E-08  (-0.5692779E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0624099 magnetization 

  free energy =  -0.461447189857E+03  energy without entropy=  -0.461192040267E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2934: real time    0.2935
    FORHAR:  cpu time    0.2260: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.23570  -626.85254  -629.90706    -2.29398     0.57318    -1.05521
  Hartree     4.81539     6.02950     3.65041    -0.29133     0.48293    -0.75312
  E(xc)    -439.65269  -439.57140  -439.55086     0.02412    -0.00593     0.04138
  Local      21.68426    19.64202    25.99356     1.12424    -1.48365     2.40190
  n-local   377.26296   377.26296   377.26296     0.00000     0.00000     0.00000
  augment    17.15833    17.15833    17.15833     0.00000     0.00000     0.00000
  Kinetic   623.30508   620.95744   620.51599    -0.44181    -0.08180    -0.97357
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.42614     6.71482     7.21184    -1.87876    -0.51527    -0.33862
  in kB       3.90180     2.10845     2.26451    -0.58993    -0.16179    -0.10632
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.36 kB
  total pressure  =      4.12 kB
  Total+kin.     5.026       3.631       3.694      -0.580      -0.320      -0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44718986 eV

  energy  without entropy=     -461.19204027  energy(sigma->0) =     -461.31961506
 
 d Force = 0.3719679E-01[ 0.259E-01, 0.485E-01]  d Energy = 0.3720675E-01-0.996E-05
 d Force = 0.4041392E-01[ 0.161E-01, 0.647E-01]  d Ewald  = 0.4041660E-01-0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.447190  see above
  kinetic energy EKIN   =         6.589021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  204.72 K)
  nose potential ES     =        -6.580980
  nose kinetic   EPS    =         0.120505
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318643 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3784: real time    0.5713
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.93        797.77

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.008
     LOOP+:  cpu time    5.8318: real time    6.1847


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3818: real time    1.3820
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5575: real time    1.5963

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.5085799E-01  (-0.6141530E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0622268 magnetization 

  free energy =  -0.461498047838E+03  energy without entropy=  -0.461243132356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0488: real time    1.0491
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2370: real time    1.2547

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2362599E-05  (-0.2323858E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0621984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043

  free energy =  -0.461498050201E+03  energy without entropy=  -0.461243138435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8157: real time    0.8159
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9439: real time    0.9586

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.3085461E-08  (-0.4897284E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0621984 magnetization 

  free energy =  -0.461498050204E+03  energy without entropy=  -0.461243135854E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2935: real time    0.2938
    FORHAR:  cpu time    0.2259: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.38072  -626.92046  -629.76232    -2.27973     0.49958    -1.06207
  Hartree     4.81623     5.99553     3.66974    -0.27726     0.48259    -0.75128
  E(xc)    -439.64282  -439.55946  -439.53820     0.02349    -0.00674     0.04304
  Local      21.71923    19.76802    25.92733     1.07888    -1.47648     2.44078
  n-local   377.22376   377.22376   377.22376     0.00000     0.00000     0.00000
  augment    17.15667    17.15667    17.15667     0.00000     0.00000     0.00000
  Kinetic   623.38971   620.89645   620.38543    -0.42350    -0.04425    -0.99889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.37057     6.64903     7.15092    -1.87811    -0.54530    -0.32842
  in kB       3.88435     2.08779     2.24539    -0.58972    -0.17122    -0.10312
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.40 kB
  total pressure  =      4.14 kB
  Total+kin.     5.049       3.650       3.724      -0.581      -0.341      -0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49805020 eV

  energy  without entropy=     -461.24313585  energy(sigma->0) =     -461.37059303
 
 d Force = 0.5085197E-01[ 0.391E-01, 0.626E-01]  d Energy = 0.5086035E-01-0.838E-05
 d Force = 0.6818808E-01[ 0.429E-01, 0.935E-01]  d Ewald  = 0.6819157E-01-0.349E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.498050  see above
  kinetic energy EKIN   =         6.831870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.26 K)
  nose potential ES     =        -6.858943
  nose kinetic   EPS    =         0.204669
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320455 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3781: real time    0.5790
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        803.05        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.011
     LOOP+:  cpu time    5.7116: real time    6.0944


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1171
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4795: real time    1.4798
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6555: real time    1.6932

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.6339512E-01  (-0.6221113E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0619666 magnetization 

  free energy =  -0.461561445318E+03  energy without entropy=  -0.461306667586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0715: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3477347E-05  (-0.3455429E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0619292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961

  free energy =  -0.461561448795E+03  energy without entropy=  -0.461306671017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8848: real time    0.8852
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0121: real time    1.0331

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3521109E-07  (-0.6695399E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0619292 magnetization 

  free energy =  -0.461561448830E+03  energy without entropy=  -0.461306672416E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2935: real time    0.2936
    FORHAR:  cpu time    0.2258: real time    0.2259
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.53375  -627.00788  -629.61556    -2.26101     0.42008    -1.06137
  Hartree     4.81805     5.95226     3.68515    -0.26122     0.48021    -0.74775
  E(xc)    -439.63047  -439.54428  -439.52186     0.02277    -0.00746     0.04461
  Local      21.75831    19.92163    25.87192     1.02647    -1.46346     2.47292
  n-local   377.17077   377.17077   377.17077     0.00000     0.00000     0.00000
  augment    17.15453    17.15453    17.15453     0.00000     0.00000     0.00000
  Kinetic   623.46174   620.82801   620.24748    -0.40445    -0.00569    -1.02308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.28769     6.56355     7.08093    -1.87743    -0.57633    -0.31466
  in kB       3.85833     2.06095     2.22341    -0.58951    -0.18097    -0.09880
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.46 kB
  total pressure  =      4.17 kB
  Total+kin.     5.078       3.678       3.768      -0.582      -0.363      -0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56144883 eV

  energy  without entropy=     -461.30667242  energy(sigma->0) =     -461.43406062
 
 d Force = 0.6337903E-01[ 0.510E-01, 0.758E-01]  d Energy = 0.6339863E-01-0.196E-04
 d Force = 0.9369128E-01[ 0.672E-01, 0.120E+00]  d Ewald  = 0.9369492E-01-0.364E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.561449  see above
  kinetic energy EKIN   =         7.145339
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.00 K)
  nose potential ES     =        -7.206656
  nose kinetic   EPS    =         0.300073
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322692 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3780: real time    0.5698
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        803.59        797.15

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.014
     LOOP+:  cpu time    5.9181: real time    6.2852


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1217
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5709: real time    1.5711
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7486: real time    1.7905

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7445679E-01  (-0.6442138E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616589 magnetization 

  free energy =  -0.461635905582E+03  energy without entropy=  -0.461381162546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1102
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0576: real time    1.0578
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2450: real time    1.2591

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4481931E-05  (-0.4454161E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6546
  0.6546

  free energy =  -0.461635910064E+03  energy without entropy=  -0.461381171361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1130
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8728: real time    0.8730
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9995: real time    1.0153

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5030643E-07  (-0.7418614E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616112 magnetization 

  free energy =  -0.461635910114E+03  energy without entropy=  -0.461381169316E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.69219  -627.11385  -629.46741    -2.23815     0.33485    -1.05244
  Hartree     4.82017     5.90153     3.69685    -0.24337     0.47579    -0.74241
  E(xc)    -439.61625  -439.52614  -439.50264     0.02198    -0.00813     0.04607
  Local      21.79996    20.09958    25.82727     0.96773    -1.44487     2.49740
  n-local   377.10636   377.10636   377.10636     0.00000     0.00000     0.00000
  augment    17.15199    17.15199    17.15199     0.00000     0.00000     0.00000
  Kinetic   623.52127   620.75429   620.10306    -0.38505     0.03376    -1.04608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.17983     6.46227     7.00399    -1.87686    -0.60860    -0.29745
  in kB       3.82446     2.02915     2.19925    -0.58933    -0.19110    -0.09340
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.53 kB
  total pressure  =      4.22 kB
  Total+kin.     5.112       3.715       3.827      -0.583      -0.386      -0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63591011 eV

  energy  without entropy=     -461.38116932  energy(sigma->0) =     -461.50853972
 
 d Force = 0.7445227E-01[ 0.613E-01, 0.876E-01]  d Energy = 0.7446128E-01-0.901E-05
 d Force = 0.1162520E+00[ 0.882E-01, 0.144E+00]  d Ewald  = 0.1162561E+00-0.405E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.635910  see above
  kinetic energy EKIN   =         7.529119
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.93 K)
  nose potential ES     =        -7.616372
  nose kinetic   EPS    =         0.397889
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325273 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3776: real time    0.5670
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        803.59        797.34

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.017
     LOOP+:  cpu time    5.9665: real time    6.3717


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5166: real time    1.5169
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6922: real time    1.7299

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.8372052E-01  (-0.6649494E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0613073 magnetization 

  free energy =  -0.461719630581E+03  energy without entropy=  -0.461464822032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0565: real time    1.0567
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5281086E-05  (-0.5241332E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0612471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5946
  0.5946

  free energy =  -0.461719635862E+03  energy without entropy=  -0.461464826761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1043
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8716: real time    0.8718
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9949: real time    1.0048

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5389984E-07  (-0.9286529E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0612471 magnetization 

  free energy =  -0.461719635916E+03  energy without entropy=  -0.461464828510E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0675
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85295  -627.23715  -629.31848    -2.21150     0.24415    -1.03455
  Hartree     4.82539     5.84217     3.70507    -0.22396     0.46941    -0.73508
  E(xc)    -439.60064  -439.50553  -439.48184     0.02108    -0.00879     0.04737
  Local      21.83841    20.30160    25.79327     0.90350    -1.42115     2.51319
  n-local   377.03817   377.03817   377.03817     0.00000     0.00000     0.00000
  augment    17.14908    17.14908    17.14908     0.00000     0.00000     0.00000
  Kinetic   623.56961   620.67693   619.95302    -0.36534     0.07430    -1.06766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.05556     6.35377     6.92679    -1.87621    -0.64208    -0.27673
  in kB       3.78544     1.99508     2.17501    -0.58913    -0.20161    -0.08689
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.27 kB
  Total+kin.     5.154       3.764       3.901      -0.584      -0.412      -0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71963592 eV

  energy  without entropy=     -461.46482851  energy(sigma->0) =     -461.59223221
 
 d Force = 0.8372152E-01[ 0.696E-01, 0.978E-01]  d Energy = 0.8372580E-01-0.428E-05
 d Force = 0.1351389E+00[ 0.105E+00, 0.165E+00]  d Ewald  = 0.1351430E+00-0.415E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.719636  see above
  kinetic energy EKIN   =         7.981632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.99 K)
  nose potential ES     =        -8.078609
  nose kinetic   EPS    =         0.488463
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328149 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.6089
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        804.06        797.30

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.019
     LOOP+:  cpu time    5.9252: real time    6.3315


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1242
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5730: real time    1.5732
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7486: real time    1.7930

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.9074457E-01  (-0.7308573E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609151 magnetization 

  free energy =  -0.461810380435E+03  energy without entropy=  -0.461555395807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0576: real time    1.0579
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2412: real time    1.2636

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7216217E-05  (-0.7162261E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5836
  0.5836

  free energy =  -0.461810387651E+03  energy without entropy=  -0.461555410946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9040: real time    0.9047
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0340: real time    1.0447

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8492270E-07  (-0.1270291E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608458 magnetization 

  free energy =  -0.461810387736E+03  energy without entropy=  -0.461555406385E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.01247  -627.37627  -629.16945    -2.18148     0.14828    -1.00693
  Hartree     4.83339     5.77600     3.71007    -0.20320     0.46106    -0.72563
  E(xc)    -439.58394  -439.48320  -439.46089     0.02008    -0.00947     0.04850
  Local      21.87080    20.52385    25.76962     0.83476    -1.39258     2.51928
  n-local   376.96501   376.96501   376.96501     0.00000     0.00000     0.00000
  augment    17.14586    17.14586    17.14586     0.00000     0.00000     0.00000
  Kinetic   623.60718   620.59844   619.79902    -0.34561     0.11565    -1.08763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.91433     6.23819     6.84775    -1.87545    -0.67706    -0.25242
  in kB       3.74110     1.95879     2.15019    -0.58889    -0.21260    -0.07926
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.34 kB
  Total+kin.     5.205       3.824       3.990      -0.583      -0.439      -0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81038774 eV

  energy  without entropy=     -461.55540638  energy(sigma->0) =     -461.68289706
 
 d Force = 0.9071646E-01[ 0.755E-01, 0.106E+00]  d Energy = 0.9075182E-01-0.354E-04
 d Force = 0.1495974E+00[ 0.117E+00, 0.182E+00]  d Ewald  = 0.1496018E+00-0.438E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1930


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.810388  see above
  kinetic energy EKIN   =         8.499153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.06 K)
  nose potential ES     =        -8.582187
  nose kinetic   EPS    =         0.562113
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331308 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3749: real time    0.6039
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        804.61        797.62

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.021
     LOOP+:  cpu time    6.0089: real time    6.4234


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1308
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5569: real time    1.5573
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7325: real time    1.7832

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9505813E-01  (-0.8259931E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605008 magnetization 

  free energy =  -0.461905445784E+03  energy without entropy=  -0.461650181832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    1.0441: real time    1.0444
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2331: real time    1.2544

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8295878E-05  (-0.8235156E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0604275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6002
  0.6002

  free energy =  -0.461905454080E+03  energy without entropy=  -0.461650190603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1455: real time    0.1642
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9383: real time    0.9385
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1120: real time    1.1321

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1101912E-06  (-0.1376584E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0604275 magnetization 

  free energy =  -0.461905454190E+03  energy without entropy=  -0.461650191805E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2255: real time    0.2258
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16667  -627.52931  -629.02106    -2.14856     0.04763    -0.96883
  Hartree     4.84722     5.70232     3.71217    -0.18135     0.45086    -0.71386
  E(xc)    -439.56628  -439.46009  -439.44083     0.01899    -0.01022     0.04944
  Local      21.89028    20.76496    25.75571     0.76256    -1.35967     2.51456
  n-local   376.88291   376.88291   376.88291     0.00000     0.00000     0.00000
  augment    17.14250    17.14250    17.14250     0.00000     0.00000     0.00000
  Kinetic   623.63556   620.52102   619.64334    -0.32599     0.15792    -1.10567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.75402     6.11281     6.76324    -1.87435    -0.71348    -0.22437
  in kB       3.69076     1.91942     2.12365    -0.58854    -0.22403    -0.07045
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.42 kB
  Total+kin.     5.263       3.894       4.091      -0.583      -0.467      -0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90545419 eV

  energy  without entropy=     -461.65019181  energy(sigma->0) =     -461.77782300
 
 d Force = 0.9508179E-01[ 0.787E-01, 0.111E+00]  d Energy = 0.9506645E-01 0.153E-04
 d Force = 0.1588381E+00[ 0.124E+00, 0.193E+00]  d Ewald  = 0.1588424E+00-0.436E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.905454  see above
  kinetic energy EKIN   =         9.075049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.96 K)
  nose potential ES     =        -9.114322
  nose kinetic   EPS    =         0.610096
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334632 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5741
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        804.53        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.022
     LOOP+:  cpu time    6.0643: real time    6.4580


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5598: real time    1.5600
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7357: real time    1.7731

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9643625E-01  (-0.9084792E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600870 magnetization 

  free energy =  -0.462001890335E+03  energy without entropy=  -0.461746232301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1102
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0350: real time    1.0352
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2247: real time    1.2392

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8044439E-05  (-0.7978729E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.462001898379E+03  energy without entropy=  -0.461746248850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1147
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9608: real time    0.9610
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0875: real time    1.1047

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8369852E-07  (-0.1518174E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600010 magnetization 

  free energy =  -0.462001898463E+03  energy without entropy=  -0.461746244065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3337: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.31104  -627.69395  -628.87415    -2.11327    -0.05728    -0.91949
  Hartree     4.86686     5.62352     3.71182    -0.15867     0.43887    -0.69977
  E(xc)    -439.54777  -439.43720  -439.42190     0.01787    -0.01102     0.05017
  Local      21.89304    21.01984    25.75046     0.68818    -1.32283     2.49811
  n-local   376.80167   376.80167   376.80167     0.00000     0.00000     0.00000
  augment    17.13908    17.13908    17.13908     0.00000     0.00000     0.00000
  Kinetic   623.65494   620.44792   619.48903    -0.30681     0.20082    -1.12146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.58529     5.98939     6.68451    -1.87271    -0.75144    -0.19245
  in kB       3.63777     1.88066     2.09893    -0.58803    -0.23595    -0.06043
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.50 kB
  Total+kin.     5.329       3.974       4.207      -0.582      -0.498      -0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00189846 eV

  energy  without entropy=     -461.74624406  energy(sigma->0) =     -461.87407126
 
 d Force = 0.9644734E-01[ 0.788E-01, 0.114E+00]  d Energy = 0.9644427E-01 0.307E-05
 d Force = 0.1620919E+00[ 0.125E+00, 0.199E+00]  d Ewald  = 0.1620958E+00-0.394E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.001898  see above
  kinetic energy EKIN   =         9.698840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.34 K)
  nose potential ES     =        -9.660791
  nose kinetic   EPS    =         0.625701
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338149 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5739
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        804.73        797.77

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.022
     LOOP+:  cpu time    6.0375: real time    6.4006


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5500: real time    1.5503
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7252: real time    1.7619

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9440140E-01  (-0.9974926E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0596753 magnetization 

  free energy =  -0.462096299784E+03  energy without entropy=  -0.461840141627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1085
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0583: real time    1.0585
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2610

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9273653E-05  (-0.9209900E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0595824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.462096309058E+03  energy without entropy=  -0.461840148552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9381: real time    0.9382
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0659: real time    1.0834

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1207045E-06  (-0.1753810E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0595824 magnetization 

  free energy =  -0.462096309178E+03  energy without entropy=  -0.461840152440E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.44066  -627.86746  -628.72969    -2.07622    -0.16582    -0.85825
  Hartree     4.89568     5.53887     3.70965    -0.13554     0.42518    -0.68321
  E(xc)    -439.52870  -439.41536  -439.40356     0.01677    -0.01188     0.05064
  Local      21.87149    21.28646    25.75232     0.61298    -1.28262     2.46889
  n-local   376.72240   376.72240   376.72240     0.00000     0.00000     0.00000
  augment    17.13575    17.13575    17.13575     0.00000     0.00000     0.00000
  Kinetic   623.66603   620.38181   619.34001    -0.28822     0.24442    -1.13456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.41050     5.87097     6.61539    -1.87022    -0.79072    -0.15649
  in kB       3.58289     1.84348     2.07723    -0.58725    -0.24829    -0.04914
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.60 kB
  Total+kin.     5.403       4.064       4.335      -0.581      -0.529      -0.113


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.09630918 eV

  energy  without entropy=     -461.84015244  energy(sigma->0) =     -461.96823081
 
 d Force = 0.9439162E-01[ 0.753E-01, 0.113E+00]  d Energy = 0.9441072E-01-0.191E-04
 d Force = 0.1586687E+00[ 0.119E+00, 0.199E+00]  d Ewald  = 0.1586718E+00-0.309E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.096309  see above
  kinetic energy EKIN   =        10.355306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.73 K)
  nose potential ES     =       -10.206195
  nose kinetic   EPS    =         0.605369
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341829 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5899
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        804.18        797.66

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.022
     LOOP+:  cpu time    6.0281: real time    6.4085


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1242
    SETDIJ:  cpu time    0.0264: real time    0.0287
     EDDAV:  cpu time    1.6116: real time    1.6117
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7870: real time    1.8331

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.8870468E-01  (-0.1142331E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0592853 magnetization 

  free energy =  -0.462185013743E+03  energy without entropy=  -0.461928239300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0924: real time    1.0926
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2830: real time    1.3005

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1131277E-04  (-0.1125036E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.462185025055E+03  energy without entropy=  -0.461928255950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1163
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0937: real time    1.0942
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2166: real time    1.2399

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1686076E-06  (-0.2127372E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591902 magnetization 

  free energy =  -0.462185025224E+03  energy without entropy=  -0.461928253225E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.55036  -628.04667  -628.58882    -2.03807    -0.27720    -0.78455
  Hartree     4.93333     5.45151     3.70601    -0.11223     0.40978    -0.66422
  E(xc)    -439.50968  -439.39523  -439.38524     0.01580    -0.01275     0.05080
  Local      21.82210    21.55814    25.75981     0.53843    -1.23943     2.42622
  n-local   376.65125   376.65125   376.65125     0.00000     0.00000     0.00000
  augment    17.13264    17.13264    17.13264     0.00000     0.00000     0.00000
  Kinetic   623.66825   620.32632   619.20124    -0.27048     0.28837    -1.14454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.23603     5.76648     6.56541    -1.86655    -0.83123    -0.11628
  in kB       3.52811     1.81067     2.06153    -0.58610    -0.26100    -0.03651
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.71 kB
  Total+kin.     5.483       4.161       4.474      -0.579      -0.560      -0.109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.18502522 eV

  energy  without entropy=     -461.92825322  energy(sigma->0) =     -462.05663922
 
 d Force = 0.8867521E-01[ 0.682E-01, 0.109E+00]  d Energy = 0.8871605E-01-0.408E-04
 d Force = 0.1480331E+00[ 0.105E+00, 0.191E+00]  d Ewald  = 0.1480355E+00-0.240E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.185025  see above
  kinetic energy EKIN   =        11.024105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.51 K)
  nose potential ES     =       -10.734332
  nose kinetic   EPS    =         0.549645
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345608 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.5717
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        804.49        797.70

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.022
     LOOP+:  cpu time    6.2686: real time    6.6505


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6161: real time    1.6163
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0613
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7916: real time    1.8312

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.7912401E-01  (-0.1275846E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0589416 magnetization 

  free energy =  -0.462264149067E+03  energy without entropy=  -0.462006658667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0597: real time    1.0600
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2428: real time    1.2660

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1491661E-04  (-0.1483532E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0588463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5957
  0.5957

  free energy =  -0.462264163984E+03  energy without entropy=  -0.462006667741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    1.0380: real time    1.0397
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1586: real time    1.1858

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1687049E-06  (-0.2525890E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0588463 magnetization 

  free energy =  -0.462264164153E+03  energy without entropy=  -0.462006674752E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0661
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.63496  -628.22800  -628.45277    -1.99955    -0.39050    -0.69803
  Hartree     4.98361     5.36050     3.70157    -0.08927     0.39287    -0.64272
  E(xc)    -439.49177  -439.37730  -439.36729     0.01497    -0.01363     0.05064
  Local      21.73693    21.83233    25.77104     0.46624    -1.19401     2.36949
  n-local   376.58441   376.58441   376.58441     0.00000     0.00000     0.00000
  augment    17.12992    17.12992    17.12992     0.00000     0.00000     0.00000
  Kinetic   623.66192   620.28411   619.07814    -0.25372     0.33268    -1.15096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.05856     5.67448     6.53352    -1.86133    -0.87258    -0.07158
  in kB       3.47238     1.78178     2.05152    -0.58446    -0.27399    -0.02248
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.38 kB
  total pressure  =      4.81 kB
  Total+kin.     5.564       4.261       4.618      -0.576      -0.592      -0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.26416415 eV

  energy  without entropy=     -462.00667475  energy(sigma->0) =     -462.13541945
 
 d Force = 0.7914431E-01[ 0.572E-01, 0.101E+00]  d Energy = 0.7913893E-01 0.538E-05
 d Force = 0.1298827E+00[ 0.840E-01, 0.176E+00]  d Ewald  = 0.1298840E+00-0.133E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2174


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.264164  see above
  kinetic energy EKIN   =        11.679826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.89 K)
  nose potential ES     =       -11.228709
  nose kinetic   EPS    =         0.463727
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349320 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5915
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        804.96        797.54

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.020
     LOOP+:  cpu time    6.1807: real time    6.6107


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1244
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5397: real time    1.5399
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7156: real time    1.7599

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.6567577E-01  (-0.1211617E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0586625 magnetization 

  free energy =  -0.462329839757E+03  energy without entropy=  -0.462071536507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0470: real time    1.0472
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2364: real time    1.2526

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9874297E-05  (-0.9802090E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0585664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261

  free energy =  -0.462329849632E+03  energy without entropy=  -0.462071555869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0109: real time    1.0119
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1376: real time    1.1564

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1118615E-06  (-0.1961571E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0585664 magnetization 

  free energy =  -0.462329849744E+03  energy without entropy=  -0.462071550536E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.68946  -628.40760  -628.32293    -1.96145    -0.50462    -0.59858
  Hartree     5.04558     5.26952     3.69681    -0.06709     0.37462    -0.61877
  E(xc)    -439.47617  -439.36223  -439.35159     0.01425    -0.01450     0.05020
  Local      21.61356    22.10112    25.78431     0.39808    -1.14693     2.29835
  n-local   376.53680   376.53680   376.53680     0.00000     0.00000     0.00000
  augment    17.12771    17.12771    17.12771     0.00000     0.00000     0.00000
  Kinetic   623.64574   620.25895   618.97679    -0.23797     0.37684    -1.15332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.89227     5.61278     6.53641    -1.85418    -0.91459    -0.02212
  in kB       3.42017     1.76241     2.05243    -0.58221    -0.28718    -0.00695
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.51 kB
  total pressure  =      4.93 kB
  Total+kin.     5.647       4.363       4.765      -0.573      -0.622      -0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.32984974 eV

  energy  without entropy=     -462.07155054  energy(sigma->0) =     -462.20070014
 
 d Force = 0.6569953E-01[ 0.423E-01, 0.891E-01]  d Energy = 0.6568559E-01 0.139E-04
 d Force = 0.1042765E+00[ 0.557E-01, 0.153E+00]  d Ewald  = 0.1042763E+00 0.162E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.329850  see above
  kinetic energy EKIN   =        12.292775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.93 K)
  nose potential ES     =       -11.673159
  nose kinetic   EPS    =         0.357383
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352851 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3779: real time    0.5830
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        805.39        797.23

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.019
     LOOP+:  cpu time    6.0755: real time    6.4653


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5841: real time    1.5844
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7629: real time    1.7958

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4848465E-01  (-0.1269811E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0584641 magnetization 

  free energy =  -0.462378334285E+03  energy without entropy=  -0.462119157562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2394: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1608534E-04  (-0.1604821E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0583697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.462378350370E+03  energy without entropy=  -0.462119169632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1102
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0623: real time    1.0625
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1872: real time    1.2016

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1930694E-06  (-0.2794278E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0583697 magnetization 

  free energy =  -0.462378350563E+03  energy without entropy=  -0.462119175206E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2936: real time    0.2940
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.70942  -628.58150  -628.20077    -1.92452    -0.61838    -0.48640
  Hartree     5.12272     5.17752     3.69264    -0.04611     0.35508    -0.59250
  E(xc)    -439.46404  -439.35096  -439.34096     0.01360    -0.01544     0.04953
  Local      21.44532    22.36172    25.79756     0.33555    -1.09879     2.21283
  n-local   376.50176   376.50176   376.50176     0.00000     0.00000     0.00000
  augment    17.12614    17.12614    17.12614     0.00000     0.00000     0.00000
  Kinetic   623.61937   620.25297   618.90309    -0.22332     0.42093    -1.15106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.73035     5.57616     6.56798    -1.84480    -0.95661     0.03240
  in kB       3.36932     1.75091     2.06234    -0.57927    -0.30037     0.01017
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.64 kB
  total pressure  =      5.03 kB
  Total+kin.     5.721       4.460       4.908      -0.569      -0.650      -0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.37835056 eV

  energy  without entropy=     -462.11917521  energy(sigma->0) =     -462.24876288
 
 d Force = 0.4851024E-01[ 0.238E-01, 0.732E-01]  d Energy = 0.4850082E-01 0.942E-05
 d Force = 0.7169254E-01[ 0.206E-01, 0.123E+00]  d Ewald  = 0.7169125E-01 0.129E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.378351  see above
  kinetic energy EKIN   =        12.830887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.65 K)
  nose potential ES     =       -12.052584
  nose kinetic   EPS    =         0.244027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356020 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.5692
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        806.02        797.54

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.016
     LOOP+:  cpu time    6.1816: real time    6.5509


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1239
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5537: real time    1.5539
       DOS:  cpu time    0.0023: real time    0.0051
    CHARGE:  cpu time    0.0592: real time    0.0615
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7287: real time    1.7762

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2807028E-01  (-0.1066554E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0583472 magnetization 

  free energy =  -0.462406420654E+03  energy without entropy=  -0.462146327557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0571: real time    1.0573
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9210400E-05  (-0.9142422E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0582690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6395
  0.6395

  free energy =  -0.462406429865E+03  energy without entropy=  -0.462146347741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0357: real time    1.0361
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.1579: real time    1.1794

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6914934E-07  (-0.1845610E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0582690 magnetization 

  free energy =  -0.462406429934E+03  energy without entropy=  -0.462146341238E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0688
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3338: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2932: real time    0.2934
    FORHAR:  cpu time    0.2259: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.69129  -628.74572  -628.08778    -1.88952    -0.73050    -0.36207
  Hartree     5.21288     5.08894     3.68920    -0.02673     0.33446    -0.56396
  E(xc)    -439.45602  -439.34485  -439.33760     0.01302    -0.01647     0.04861
  Local      21.23249    22.60580    25.80929     0.28028    -1.05016     2.11315
  n-local   376.48266   376.48266   376.48266     0.00000     0.00000     0.00000
  augment    17.12534    17.12534    17.12534     0.00000     0.00000     0.00000
  Kinetic   623.58107   620.26850   618.86358    -0.20966     0.46442    -1.14373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.57563     5.56918     6.63321    -1.83261    -0.99824     0.09199
  in kB       3.32074     1.74872     2.08282    -0.57544    -0.31345     0.02889
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.74 kB
  total pressure  =      5.12 kB
  Total+kin.     5.784       4.545       5.039      -0.564      -0.675      -0.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.40642993 eV

  energy  without entropy=     -462.14634124  energy(sigma->0) =     -462.27638559
 
 d Force = 0.2804971E-01[ 0.231E-02, 0.538E-01]  d Energy = 0.2807937E-01-0.297E-04
 d Force = 0.3310572E-01[-0.200E-01, 0.862E-01]  d Ewald  = 0.3310307E-01 0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.1929


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.406430  see above
  kinetic energy EKIN   =        13.262588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.06 K)
  nose potential ES     =       -12.353732
  nose kinetic   EPS    =         0.138936
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358639 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3735: real time    0.5710
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        805.47        797.85

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
     LOOP+:  cpu time    6.1219: real time    6.4979


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6002: real time    1.6004
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7756: real time    1.8156

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.5170069E-02  (-0.1118718E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0583450 magnetization 

  free energy =  -0.462411599934E+03  energy without entropy=  -0.462150610071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0559: real time    1.0561
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1248851E-04  (-0.1242582E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0582766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

  free energy =  -0.462411612422E+03  energy without entropy=  -0.462150613934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0678: real time    1.0680
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1970: real time    1.2123

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1115404E-06  (-0.2429884E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0582766 magnetization 

  free energy =  -0.462411612534E+03  energy without entropy=  -0.462150622573E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2154: real time    0.2155
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2935: real time    0.2938
    FORHAR:  cpu time    0.2253: real time    0.2256
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.63275  -628.89658  -627.98541    -1.85716    -0.83966    -0.22655
  Hartree     5.31879     5.00214     3.68767    -0.00942     0.31290    -0.53348
  E(xc)    -439.45224  -439.34528  -439.34145     0.01256    -0.01756     0.04732
  Local      20.97127    22.83212    25.81689     0.23377    -1.00172     2.00014
  n-local   376.48136   376.48136   376.48136     0.00000     0.00000     0.00000
  augment    17.12542    17.12542    17.12542     0.00000     0.00000     0.00000
  Kinetic   623.53003   620.30607   618.86377    -0.19687     0.50750    -1.13103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.43040     5.59376     6.73676    -1.81712    -1.03853     0.15639
  in kB       3.27514     1.75644     2.11534    -0.57058    -0.32610     0.04911
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.82 kB
  total pressure  =      5.20 kB
  Total+kin.     5.828       4.614       5.153      -0.558      -0.696      -0.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.41161253 eV

  energy  without entropy=     -462.15062257  energy(sigma->0) =     -462.28111755
 
 d Force = 0.5189467E-02[-0.212E-01, 0.316E-01]  d Energy = 0.5182600E-02 0.687E-05
 d Force =-0.1004412E-01[-0.646E-01, 0.446E-01]  d Ewald  =-0.1004813E-01 0.401E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1526: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.411613  see above
  kinetic energy EKIN   =        13.560361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.31 K)
  nose potential ES     =       -12.565980
  nose kinetic   EPS    =         0.056823
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360409 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3955: real time    0.5930
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        805.94        797.66

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
     LOOP+:  cpu time    6.2325: real time    6.6028


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5572: real time    1.5574
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7330: real time    1.7709

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1908156E-01  (-0.1207893E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0584293 magnetization 

  free energy =  -0.462392530864E+03  energy without entropy=  -0.462130692481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1155
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0577: real time    1.0579
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1561682E-04  (-0.1560934E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0583799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  0.7655

  free energy =  -0.462392546481E+03  energy without entropy=  -0.462130717027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.1184: real time    1.1189
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2449: real time    1.2614

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1992639E-06  (-0.2902060E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0583799 magnetization 

  free energy =  -0.462392546680E+03  energy without entropy=  -0.462130710505E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.53297  -629.03086  -627.89503    -1.82803    -0.94457    -0.08121
  Hartree     5.43733     4.92161     3.68761     0.00559     0.29046    -0.50132
  E(xc)    -439.45252  -439.35304  -439.35057     0.01225    -0.01862     0.04562
  Local      20.66569    23.03359    25.81929     0.19698    -0.95375     1.87491
  n-local   376.50251   376.50251   376.50251     0.00000     0.00000     0.00000
  augment    17.12629    17.12629    17.12629     0.00000     0.00000     0.00000
  Kinetic   623.46413   620.36568   618.90845    -0.18461     0.54982    -1.11260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29896     5.65429     6.88706    -1.79782    -1.07666     0.22539
  in kB       3.23387     1.77544     2.16253    -0.56451    -0.33807     0.07077
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.86 kB
  total pressure  =      5.25 kB
  Total+kin.     5.850       4.663       5.247      -0.551      -0.711      -0.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.39254668 eV

  energy  without entropy=     -462.13071051  energy(sigma->0) =     -462.26162859
 
 d Force =-0.1910882E-01[-0.460E-01, 0.774E-02]  d Energy =-0.1906585E-01-0.430E-04
 d Force =-0.5588185E-01[-0.111E+00,-0.446E-03]  d Ewald  =-0.5588689E-01 0.505E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.392547  see above
  kinetic energy EKIN   =        13.704075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.78 K)
  nose potential ES     =       -12.682004
  nose kinetic   EPS    =         0.009229
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361246 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3795: real time    0.5796
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        805.70        797.66

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
     LOOP+:  cpu time    6.2098: real time    6.5888


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5900: real time    1.5905
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7662: real time    1.8014

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4394104E-01  (-0.1341880E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0586223 magnetization 

  free energy =  -0.462348605439E+03  energy without entropy=  -0.462086041708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0588: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1595935E-04  (-0.1590605E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0586050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.462348621398E+03  energy without entropy=  -0.462086050112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0955: real time    1.0957
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2248: real time    1.2430

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1237272E-06  (-0.2838840E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0586050 magnetization 

  free energy =  -0.462348621522E+03  energy without entropy=  -0.462086058363E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.39284  -629.14603  -627.81774    -1.80259    -1.04406     0.07223
  Hartree     5.57021     4.84466     3.69007     0.01781     0.26741    -0.46778
  E(xc)    -439.45678  -439.36756  -439.36292     0.01212    -0.01961     0.04361
  Local      20.31579    23.21160    25.81442     0.17109    -0.90701     1.73893
  n-local   376.54476   376.54476   376.54476     0.00000     0.00000     0.00000
  augment    17.12811    17.12811    17.12811     0.00000     0.00000     0.00000
  Kinetic   623.38404   620.44547   619.00039    -0.17291     0.59164    -1.08853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18180     5.74953     7.08560    -1.77449    -1.11162     0.29847
  in kB       3.19708     1.80535     2.22487    -0.55719    -0.34905     0.09372
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.88 kB
  total pressure  =      5.29 kB
  Total+kin.     5.847       4.690       5.318      -0.543      -0.721      -0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.34862152 eV

  energy  without entropy=     -462.08605836  energy(sigma->0) =     -462.21733994
 
 d Force =-0.4391119E-01[-0.709E-01,-0.169E-01]  d Energy =-0.4392516E-01 0.140E-04
 d Force =-0.1022553E+00[-0.158E+00,-0.467E-01]  d Ewald  =-0.1022611E+00 0.581E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.348622  see above
  kinetic energy EKIN   =        13.683589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.14 K)
  nose potential ES     =       -12.698268
  nose kinetic   EPS    =         0.002348
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360952 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3807: real time    0.5771
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        804.38        797.77

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
     LOOP+:  cpu time    6.2291: real time    6.6048


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5402: real time    1.5404
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7159: real time    1.7550

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.6797500E-01  (-0.1341400E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0589462 magnetization 

  free energy =  -0.462280646396E+03  energy without entropy=  -0.462017510670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1147329E-04  (-0.1145042E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0589432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486

  free energy =  -0.462280657869E+03  energy without entropy=  -0.462017537706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9901: real time    0.9904
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1163: real time    1.1340

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.6588243E-07  (-0.2393382E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0589432 magnetization 

  free energy =  -0.462280657935E+03  energy without entropy=  -0.462017527379E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.21491  -629.24041  -627.75439    -1.78114    -1.13709     0.23176
  Hartree     5.71272     4.77602     3.69425     0.02706     0.24364    -0.43319
  E(xc)    -439.46535  -439.38741  -439.37815     0.01215    -0.02057     0.04139
  Local      19.92993    23.36016    25.80271     0.15648    -0.86140     1.59388
  n-local   376.60162   376.60162   376.60162     0.00000     0.00000     0.00000
  augment    17.13081    17.13081    17.13081     0.00000     0.00000     0.00000
  Kinetic   623.28904   620.54444   619.13984    -0.16109     0.63287    -1.05866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07236     5.87374     7.32520    -1.74654    -1.14255     0.37519
  in kB       3.16272     1.84435     2.30011    -0.54841    -0.35876     0.11781
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.85 kB
  total pressure  =      5.29 kB
  Total+kin.     5.816       4.691       5.363      -0.534      -0.726       0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.28065794 eV

  energy  without entropy=     -462.01752738  energy(sigma->0) =     -462.14909266
 
 d Force =-0.6800409E-01[-0.947E-01,-0.414E-01]  d Energy =-0.6796359E-01-0.405E-04
 d Force =-0.1468970E+00[-0.202E+00,-0.920E-01]  d Ewald  =-0.1469034E+00 0.634E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.280658  see above
  kinetic energy EKIN   =        13.500436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.45 K)
  nose potential ES     =       -12.615277
  nose kinetic   EPS    =         0.035843
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359656 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3787: real time    0.5818
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        804.57        797.30

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
     LOOP+:  cpu time    6.0730: real time    6.4602


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5516: real time    1.5518
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7270: real time    1.7657

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.9028452E-01  (-0.1462250E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0593652 magnetization 

  free energy =  -0.462190373349E+03  energy without entropy=  -0.461926882537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0592: real time    1.0597
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1139081E-04  (-0.1136917E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0593829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029

  free energy =  -0.462190384740E+03  energy without entropy=  -0.461926883690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9867: real time    0.9869
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1125: real time    1.1295

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3954619E-07  (-0.2343730E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0593829 magnetization 

  free energy =  -0.462190384780E+03  energy without entropy=  -0.461926892900E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.00333  -629.31324  -627.70549    -1.76383    -1.22286     0.39515
  Hartree     5.86475     4.71212     3.70083     0.03324     0.21926    -0.39777
  E(xc)    -439.47890  -439.41072  -439.39753     0.01234    -0.02157     0.03903
  Local      19.51253    23.48303    25.78387     0.15345    -0.81717     1.44154
  n-local   376.68598   376.68598   376.68598     0.00000     0.00000     0.00000
  augment    17.13430    17.13430    17.13430     0.00000     0.00000     0.00000
  Kinetic   623.18129   620.65875   619.32388    -0.14924     0.67371    -1.02329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98514     6.03874     7.61434    -1.71403    -1.16863     0.45467
  in kB       3.13533     1.89616     2.39090    -0.53820    -0.36695     0.14277
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.80 kB
  total pressure  =      5.27 kB
  Total+kin.     5.761       4.674       5.386      -0.523      -0.724       0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.19038478 eV

  energy  without entropy=     -461.92689290  energy(sigma->0) =     -462.05863884
 
 d Force =-0.9030547E-01[-0.116E+00,-0.642E-01]  d Energy =-0.9027316E-01-0.323E-04
 d Force =-0.1876419E+00[-0.241E+00,-0.134E+00]  d Ewald  =-0.1876486E+00 0.672E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.190385  see above
  kinetic energy EKIN   =        13.167526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.11 K)
  nose potential ES     =       -12.437537
  nose kinetic   EPS    =         0.102983
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357413 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.6082
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        804.41        797.27

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
     LOOP+:  cpu time    6.0704: real time    6.4777


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1230
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5742: real time    1.5748
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7506: real time    1.7931

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1099974E+00  (-0.1575618E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0598721 magnetization 

  free energy =  -0.462080387342E+03  energy without entropy=  -0.461816754731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0482: real time    1.0484
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2299: real time    1.2588

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1101940E-04  (-0.1100295E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0599192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  0.7814

  free energy =  -0.462080398362E+03  energy without entropy=  -0.461816778660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1197
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0522: real time    1.0524
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1647: real time    1.1985

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4877893E-07  (-0.1831627E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0599192 magnetization 

  free energy =  -0.462080398410E+03  energy without entropy=  -0.461816769639E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.76359  -629.36471  -627.67117    -1.75059    -1.30078     0.56012
  Hartree     6.02182     4.65688     3.70852     0.03644     0.19466    -0.36195
  E(xc)    -439.49799  -439.43609  -439.42244     0.01269    -0.02263     0.03646
  Local      19.07348    23.57691    25.76003     0.16159    -0.77457     1.28402
  n-local   376.78675   376.78675   376.78675     0.00000     0.00000     0.00000
  augment    17.13859    17.13859    17.13859     0.00000     0.00000     0.00000
  Kinetic   623.06302   620.78562   619.54766    -0.13686     0.71401    -0.98282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91059     6.23246     7.93644    -1.67673    -1.18931     0.53583
  in kB       3.11192     1.95699     2.49204    -0.52649    -0.37344     0.16825
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.72 kB
  total pressure  =      5.24 kB
  Total+kin.     5.683       4.637       5.387      -0.511      -0.716       0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.08039841 eV

  energy  without entropy=     -461.81676964  energy(sigma->0) =     -461.94858402
 
 d Force =-0.1099834E+00[-0.135E+00,-0.847E-01]  d Energy =-0.1099864E+00 0.299E-05
 d Force =-0.2225961E+00[-0.274E+00,-0.171E+00]  d Ewald  =-0.2226022E+00 0.616E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.080398  see above
  kinetic energy EKIN   =        12.707193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.81 K)
  nose potential ES     =       -12.173240
  nose kinetic   EPS    =         0.192056
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354390 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3788: real time    0.5723
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        805.31        796.80

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.991
     LOOP+:  cpu time    6.1418: real time    6.5411


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5459: real time    1.5461
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7217: real time    1.7613

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1262182E+00  (-0.1426164E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0604759 magnetization 

  free energy =  -0.461954180147E+03  energy without entropy=  -0.461690655624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2370: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7585598E-05  (-0.7545564E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0605339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.461954187733E+03  energy without entropy=  -0.461690651068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0378: real time    1.0380
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1628: real time    1.1766

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.3581863E-07  (-0.1685459E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0605339 magnetization 

  free energy =  -0.461954187697E+03  energy without entropy=  -0.461690661875E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.50215  -629.39581  -627.65120    -1.74124    -1.37053     0.72436
  Hartree     6.18248     4.60626     3.71823     0.03677     0.16976    -0.32602
  E(xc)    -439.52276  -439.46295  -439.45268     0.01317    -0.02371     0.03367
  Local      18.61994    23.64779    25.73131     0.18038    -0.73343     1.12338
  n-local   376.89738   376.89738   376.89738     0.00000     0.00000     0.00000
  augment    17.14352    17.14352    17.14352     0.00000     0.00000     0.00000
  Kinetic   622.93780   620.92041   619.80405    -0.12412     0.75402    -0.93795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84472     6.44513     8.27912    -1.63502    -1.20388     0.61744
  in kB       3.09124     2.02377     2.59964    -0.51340    -0.37802     0.19388
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.61 kB
  total pressure  =      5.18 kB
  Total+kin.     5.584       4.585       5.367      -0.498      -0.704       0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.95418770 eV

  energy  without entropy=     -461.69066188  energy(sigma->0) =     -461.82242479
 
 d Force =-0.1262133E+00[-0.150E+00,-0.102E+00]  d Energy =-0.1262107E+00-0.256E-05
 d Force =-0.2503094E+00[-0.300E+00,-0.201E+00]  d Ewald  =-0.2503149E+00 0.550E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.954188  see above
  kinetic energy EKIN   =        12.148387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.44 K)
  nose potential ES     =       -11.833716
  nose kinetic   EPS    =         0.288659
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350858 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5644
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        805.47        797.07

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
     LOOP+:  cpu time    6.1165: real time    6.4780


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5177: real time    1.5179
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6939: real time    1.7307

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1383474E+00  (-0.1329332E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0611269 magnetization 

  free energy =  -0.461815840340E+03  energy without entropy=  -0.461552632667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0598: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2668

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6406776E-05  (-0.6435752E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0611976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935

  free energy =  -0.461815846747E+03  energy without entropy=  -0.461552651702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8931: real time    0.8933
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0182: real time    1.0360

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.4888534E-09  (-0.1264856E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0611976 magnetization 

  free energy =  -0.461815846746E+03  energy without entropy=  -0.461552642880E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.22606  -629.40823  -627.64503    -1.73543    -1.43199     0.88575
  Hartree     6.34258     4.56344     3.72811     0.03421     0.14461    -0.29022
  E(xc)    -439.55221  -439.49125  -439.48633     0.01375    -0.02477     0.03067
  Local      18.16232    23.69484    25.70062     0.20915    -0.69349     0.96140
  n-local   377.01418   377.01418   377.01418     0.00000     0.00000     0.00000
  augment    17.14886    17.14886    17.14886     0.00000     0.00000     0.00000
  Kinetic   622.80837   621.05916   620.08546    -0.11058     0.79345    -0.88908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78656     6.66951     8.63437    -1.58890    -1.21218     0.69853
  in kB       3.07297     2.09422     2.71119    -0.49891    -0.38062     0.21934
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.48 kB
  total pressure  =      5.11 kB
  Total+kin.     5.470       4.520       5.333      -0.484      -0.688       0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81584675 eV

  energy  without entropy=     -461.55264288  energy(sigma->0) =     -461.68424481
 
 d Force =-0.1383694E+00[-0.161E+00,-0.116E+00]  d Energy =-0.1383410E+00-0.284E-04
 d Force =-0.2698346E+00[-0.316E+00,-0.223E+00]  d Ewald  =-0.2698396E+00 0.497E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.815847  see above
  kinetic energy EKIN   =        11.523225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.02 K)
  nose potential ES     =       -11.432726
  nose kinetic   EPS    =         0.378288
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347060 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.5680
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        806.29        796.72

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
     LOOP+:  cpu time    5.9538: real time    6.3191


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5622: real time    1.5625
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7377: real time    1.7766

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1462120E+00  (-0.1367634E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618076 magnetization 

  free energy =  -0.461669634770E+03  energy without entropy=  -0.461406955683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0573: real time    1.0575
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1025337E-04  (-0.1024302E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394

  free energy =  -0.461669645024E+03  energy without entropy=  -0.461406955282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9540: real time    0.9543
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.1007

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1526587E-07  (-0.1758515E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618899 magnetization 

  free energy =  -0.461669645039E+03  energy without entropy=  -0.461406964941E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.94253  -629.40417  -627.65188    -1.73270    -1.48527     1.04234
  Hartree     6.49993     4.52452     3.73882     0.02894     0.11923    -0.25482
  E(xc)    -439.58419  -439.52098  -439.52111     0.01438    -0.02580     0.02754
  Local      17.70864    23.72518    25.66847     0.24700    -0.65451     0.79986
  n-local   377.13777   377.13777   377.13777     0.00000     0.00000     0.00000
  augment    17.15445    17.15445    17.15445     0.00000     0.00000     0.00000
  Kinetic   622.67863   621.19676   620.38358    -0.09661     0.83237    -0.83705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.74120     6.90204     8.99861    -1.53899    -1.21398     0.77787
  in kB       3.05873     2.16724     2.82556    -0.48324    -0.38119     0.24425
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.03 kB
  Total+kin.     5.348       4.450       5.290      -0.469      -0.668       0.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66964504 eV

  energy  without entropy=     -461.40696494  energy(sigma->0) =     -461.53830499
 
 d Force =-0.1461958E+00[-0.167E+00,-0.125E+00]  d Energy =-0.1462017E+00 0.591E-05
 d Force =-0.2807366E+00[-0.324E+00,-0.237E+00]  d Ewald  =-0.2807403E+00 0.365E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1922


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.669645  see above
  kinetic energy EKIN   =        10.863561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.53 K)
  nose potential ES     =       -10.985674
  nose kinetic   EPS    =         0.448630
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343128 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.6053
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        805.98        796.68

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.983
     LOOP+:  cpu time    6.0588: real time    6.4558


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5915: real time    1.5917
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7671: real time    1.8061

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1496984E+00  (-0.1305368E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625049 magnetization 

  free energy =  -0.461519946606E+03  energy without entropy=  -0.461257938717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1113
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0468: real time    1.0470
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2319: real time    1.2527

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8086612E-05  (-0.8091830E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5929
  0.5929

  free energy =  -0.461519954693E+03  energy without entropy=  -0.461257963343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1084
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0404: real time    1.0406
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1660: real time    1.1775

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.1373337E-07  (-0.1441973E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625885 magnetization 

  free energy =  -0.461519954679E+03  energy without entropy=  -0.461257952754E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2256: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.65862  -629.38619  -627.67070    -1.73256    -1.53064     1.19246
  Hartree     6.65110     4.49149     3.74862     0.02127     0.09359    -0.21993
  E(xc)    -439.61601  -439.55185  -439.55548     0.01502    -0.02684     0.02433
  Local      17.26804    23.73979    25.63794     0.29275    -0.61600     0.64004
  n-local   377.26635   377.26635   377.26635     0.00000     0.00000     0.00000
  augment    17.16006    17.16006    17.16006     0.00000     0.00000     0.00000
  Kinetic   622.55134   621.32936   620.69004    -0.08203     0.87042    -0.78235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.71077     7.13754     9.36534    -1.48555    -1.20947     0.85455
  in kB       3.04918     2.24118     2.94071    -0.46646    -0.37977     0.26833
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.95 kB
  Total+kin.     5.225       4.379       5.243      -0.452      -0.645       0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51995468 eV

  energy  without entropy=     -461.25795275  energy(sigma->0) =     -461.38895372
 
 d Force =-0.1497221E+00[-0.170E+00,-0.130E+00]  d Energy =-0.1496904E+00-0.317E-04
 d Force =-0.2830786E+00[-0.324E+00,-0.242E+00]  d Ewald  =-0.2830807E+00 0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.519955  see above
  kinetic energy EKIN   =        10.198356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.86 K)
  nose potential ES     =       -10.508823
  nose kinetic   EPS    =         0.491147
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339275 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5637
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        806.29        796.56

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.982
     LOOP+:  cpu time    6.1520: real time    6.5100


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1376
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5035: real time    1.5038
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6789: real time    1.7360

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1490906E+00  (-0.1183694E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0631854 magnetization 

  free energy =  -0.461370864088E+03  energy without entropy=  -0.461109656780E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0578: real time    1.0580
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2641

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5593833E-05  (-0.5596613E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0632744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7209
  0.7209

  free energy =  -0.461370869682E+03  energy without entropy=  -0.461109655343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8706: real time    0.8708
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0013: real time    1.0174

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2953539E-07  (-0.1133250E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0632744 magnetization 

  free energy =  -0.461370869652E+03  energy without entropy=  -0.461109663455E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3362: real time    0.3364
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.38094  -629.35694  -627.70034    -1.73444    -1.56848     1.33473
  Hartree     6.79422     4.46113     3.75812     0.01148     0.06772    -0.18585
  E(xc)    -439.64534  -439.58310  -439.58882     0.01564    -0.02789     0.02116
  Local      16.84749    23.74505    25.60989     0.34534    -0.57768     0.48334
  n-local   377.39654   377.39654   377.39654     0.00000     0.00000     0.00000
  augment    17.16554    17.16554    17.16554     0.00000     0.00000     0.00000
  Kinetic   622.42920   621.45326   620.99707    -0.06724     0.90759    -0.72573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69524     7.36998     9.72650    -1.42922    -1.19873     0.92766
  in kB       3.04430     2.31417     3.05412    -0.44877    -0.37640     0.29128
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.87 kB
  Total+kin.     5.107       4.310       5.197      -0.435      -0.621       0.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37086965 eV

  energy  without entropy=     -461.10966345  energy(sigma->0) =     -461.24026655
 
 d Force =-0.1490957E+00[-0.167E+00,-0.131E+00]  d Energy =-0.1490850E+00-0.106E-04
 d Force =-0.2772856E+00[-0.315E+00,-0.239E+00]  d Ewald  =-0.2772869E+00 0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.370870  see above
  kinetic energy EKIN   =         9.552113
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.78 K)
  nose potential ES     =       -10.018581
  nose kinetic   EPS    =         0.501802
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335536 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5627
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        805.98        796.72

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.981
     LOOP+:  cpu time    5.9222: real time    6.2916


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5581: real time    1.5583
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7333: real time    1.7755

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1446302E+00  (-0.1111174E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0638359 magnetization 

  free energy =  -0.461226239491E+03  energy without entropy=  -0.460965887743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1272: real time    1.1274
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3098: real time    1.3353

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.8043563E-05  (-0.8035312E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0639203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469

  free energy =  -0.461226247534E+03  energy without entropy=  -0.460965910371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0505: real time    1.0507
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1792: real time    1.1948

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2608431E-07  (-0.1665305E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0639203 magnetization 

  free energy =  -0.461226247561E+03  energy without entropy=  -0.460965900310E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.11546  -629.31910  -627.73958    -1.73776    -1.59926     1.46805
  Hartree     6.92655     4.43477     3.76560    -0.00020     0.04165    -0.15258
  E(xc)    -439.67083  -439.61373  -439.62091     0.01624    -0.02895     0.01808
  Local      16.45454    23.74229    25.58724     0.40358    -0.53908     0.33061
  n-local   377.51340   377.51340   377.51340     0.00000     0.00000     0.00000
  augment    17.17070    17.17070    17.17070     0.00000     0.00000     0.00000
  Kinetic   622.31368   621.56536   621.29760    -0.05218     0.94351    -0.66760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.68108     7.58219    10.06256    -1.37031    -1.18213     0.99656
  in kB       3.03985     2.38081     3.15964    -0.43028    -0.37119     0.31292
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.80 kB
  Total+kin.     4.992       4.243       5.150      -0.416      -0.596       0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22624756 eV

  energy  without entropy=     -460.96590031  energy(sigma->0) =     -461.09607394
 
 d Force =-0.1446542E+00[-0.162E+00,-0.128E+00]  d Energy =-0.1446221E+00-0.321E-04
 d Force =-0.2640659E+00[-0.299E+00,-0.229E+00]  d Ewald  =-0.2640661E+00 0.222E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.226248  see above
  kinetic energy EKIN   =         8.944144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.89 K)
  nose potential ES     =        -9.530895
  nose kinetic   EPS    =         0.480984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332014 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5643
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        805.78        796.52

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.981
     LOOP+:  cpu time    6.2135: real time    6.5859


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5486: real time    1.5488
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7236: real time    1.7608

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1369321E+00  (-0.1075283E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0644414 magnetization 

  free energy =  -0.461089315408E+03  energy without entropy=  -0.460829853677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0576: real time    1.0579
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2641

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8980005E-05  (-0.8994416E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0645233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  0.6841

  free energy =  -0.461089324388E+03  energy without entropy=  -0.460829853806E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9333: real time    0.9335
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0593: real time    1.0704

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.1054468E-07  (-0.1419048E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0645233 magnetization 

  free energy =  -0.461089324398E+03  energy without entropy=  -0.460829862473E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2157: real time    0.2158
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.86746  -629.27525  -627.78715    -1.74196    -1.62349     1.59161
  Hartree     7.04676     4.40916     3.77195    -0.01336     0.01553    -0.12039
  E(xc)    -439.69213  -439.64261  -439.65126     0.01687    -0.03000     0.01512
  Local      16.09468    23.73739    25.57013     0.46626    -0.50007     0.18287
  n-local   377.62542   377.62542   377.62542     0.00000     0.00000     0.00000
  augment    17.17551    17.17551    17.17551     0.00000     0.00000     0.00000
  Kinetic   622.20606   621.66330   621.58622    -0.03731     0.97809    -0.60858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67735     7.78144    10.37933    -1.30950    -1.15994     1.06062
  in kB       3.03868     2.44337     3.25910    -0.41118    -0.36422     0.33303
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.73 kB
  Total+kin.     4.889       4.182       5.108      -0.397      -0.570       0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08932440 eV

  energy  without entropy=     -460.82986247  energy(sigma->0) =     -460.95959344
 
 d Force =-0.1369513E+00[-0.153E+00,-0.121E+00]  d Energy =-0.1369232E+00-0.282E-04
 d Force =-0.2442901E+00[-0.277E+00,-0.212E+00]  d Ewald  =-0.2442889E+00-0.126E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.089324  see above
  kinetic energy EKIN   =         8.388523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.63 K)
  nose potential ES     =        -9.060776
  nose kinetic   EPS    =         0.432852
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328725 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5725
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        805.51        796.64

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.981
     LOOP+:  cpu time    6.0211: real time    6.3837


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5052: real time    1.5054
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6808: real time    1.7195

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1263720E+00  (-0.8813372E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0649954 magnetization 

  free energy =  -0.460962952418E+03  energy without entropy=  -0.460704348411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0577: real time    1.0581
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5922584E-05  (-0.5930987E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0650712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.460962958341E+03  energy without entropy=  -0.460704368014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8883: real time    0.8885
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0165: real time    1.0315

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.3095010E-08  (-0.1125498E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0650712 magnetization 

  free energy =  -0.460962958337E+03  energy without entropy=  -0.460704358888E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.64143  -629.22771  -627.84180    -1.74650    -1.64169     1.70480
  Hartree     7.15332     4.38592     3.77567    -0.02791    -0.01078    -0.08919
  E(xc)    -439.70966  -439.66886  -439.67912     0.01753    -0.03101     0.01224
  Local      15.77318    23.73078    25.56073     0.53246    -0.46009     0.04051
  n-local   377.72242   377.72242   377.72242     0.00000     0.00000     0.00000
  augment    17.17986    17.17986    17.17986     0.00000     0.00000     0.00000
  Kinetic   622.10623   621.74543   621.85842    -0.02248     1.01094    -0.54893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67243     7.95634    10.66470    -1.24690    -1.13262     1.11943
  in kB       3.03714     2.49829     3.34871    -0.39153    -0.35564     0.35150
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.66 kB
  Total+kin.     4.794       4.127       5.070      -0.378      -0.544       0.342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96295834 eV

  energy  without entropy=     -460.70435889  energy(sigma->0) =     -460.83365861
 
 d Force =-0.1263840E+00[-0.141E+00,-0.112E+00]  d Energy =-0.1263661E+00-0.180E-04
 d Force =-0.2189117E+00[-0.249E+00,-0.189E+00]  d Ewald  =-0.2189095E+00-0.222E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.962958  see above
  kinetic energy EKIN   =         7.894877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.29 K)
  nose potential ES     =        -8.621945
  nose kinetic   EPS    =         0.364328
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325699 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5770
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        805.43        796.91

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.982
     LOOP+:  cpu time    5.9335: real time    6.3085


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5060: real time    1.5062
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6816: real time    1.7218

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1133945E+00  (-0.7481011E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0654823 magnetization 

  free energy =  -0.460849563841E+03  energy without entropy=  -0.460591773847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1093
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2729

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4724163E-05  (-0.4729012E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0655500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  0.6937

  free energy =  -0.460849568566E+03  energy without entropy=  -0.460591773295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8504: real time    0.8506
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9741: real time    0.9943

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.9046289E-08  (-0.8488508E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0655500 magnetization 

  free energy =  -0.460849568556E+03  energy without entropy=  -0.460591779579E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.44114  -629.17862  -627.90230    -1.75087    -1.65435     1.80727
  Hartree     7.24506     4.36200     3.77735    -0.04355    -0.03722    -0.05915
  E(xc)    -439.72401  -439.69177  -439.70362     0.01824    -0.03197     0.00942
  Local      15.49436    23.72752    25.55887     0.60124    -0.41894    -0.09585
  n-local   377.80894   377.80894   377.80894     0.00000     0.00000     0.00000
  augment    17.18367    17.18367    17.18367     0.00000     0.00000     0.00000
  Kinetic   622.01390   621.81013   622.11084    -0.00816     1.04205    -0.48905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66929     8.11039    10.92226    -1.18310    -1.10044     1.17264
  in kB       3.03615     2.54666     3.42959    -0.37149    -0.34554     0.36821
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.61 kB
  total pressure  =      4.61 kB
  Total+kin.     4.712       4.080       5.038      -0.358      -0.518       0.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84956856 eV

  energy  without entropy=     -460.59177958  energy(sigma->0) =     -460.72067407
 
 d Force =-0.1134146E+00[-0.127E+00,-0.997E-01]  d Energy =-0.1133898E+00-0.248E-04
 d Force =-0.1888899E+00[-0.217E+00,-0.161E+00]  d Ewald  =-0.1888869E+00-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.849569  see above
  kinetic energy EKIN   =         7.469184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.06 K)
  nose potential ES     =        -8.226596
  nose kinetic   EPS    =         0.283989
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322992 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5733
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        805.23        797.19

    ORTHCH:  cpu time    0.1013: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.984
     LOOP+:  cpu time    5.8852: real time    6.2545


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5418: real time    1.5421
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7179: real time    1.7544

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.9854890E-01  (-0.7001831E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0658975 magnetization 

  free energy =  -0.460751019668E+03  energy without entropy=  -0.460493945521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0474: real time    1.0476
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2392: real time    1.2619

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6449234E-05  (-0.6448658E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0659561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.6722

  free energy =  -0.460751026117E+03  energy without entropy=  -0.460493964991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1129
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9160: real time    0.9162
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0428: real time    1.0563

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1443823E-08  (-0.1127971E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0659561 magnetization 

  free energy =  -0.460751026115E+03  energy without entropy=  -0.460493955652E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.26963  -629.12980  -627.96749    -1.75461    -1.66195     1.89879
  Hartree     7.32117     4.33883     3.77590    -0.06007    -0.06386    -0.03025
  E(xc)    -439.73562  -439.71088  -439.72416     0.01896    -0.03287     0.00663
  Local      15.26155    23.72776    25.56586     0.67172    -0.37626    -0.22602
  n-local   377.88105   377.88105   377.88105     0.00000     0.00000     0.00000
  augment    17.18690    17.18690    17.18690     0.00000     0.00000     0.00000
  Kinetic   621.92850   621.85660   622.34100     0.00575     1.07109    -0.42898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66243     8.23896    11.14758    -1.11826    -1.06386     1.22017
  in kB       3.03400     2.58703     3.50034    -0.35113    -0.33405     0.38313
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.52 kB
  total pressure  =      4.56 kB
  Total+kin.     4.640       4.041       5.012      -0.337      -0.492       0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75102612 eV

  energy  without entropy=     -460.49395565  energy(sigma->0) =     -460.62249088
 
 d Force =-0.9855078E-01[-0.111E+00,-0.856E-01]  d Energy =-0.9854244E-01-0.834E-05
 d Force =-0.1551425E+00[-0.182E+00,-0.128E+00]  d Ewald  =-0.1551384E+00-0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.751026  see above
  kinetic energy EKIN   =         7.114638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.05 K)
  nose potential ES     =        -7.885246
  nose kinetic   EPS    =         0.201006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320628 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3780: real time    0.5476
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        805.39        797.93

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.986
     LOOP+:  cpu time    5.9852: real time    6.3330


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5389: real time    1.5391
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7151: real time    1.7531

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.8215297E-01  (-0.6561421E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0662339 magnetization 

  free energy =  -0.460668873146E+03  energy without entropy=  -0.460412410732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1141
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0462: real time    1.0464
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2387: real time    1.2581

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6379158E-05  (-0.6370557E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0662798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  0.7432

  free energy =  -0.460668879525E+03  energy without entropy=  -0.460412410394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1116
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.8915: real time    0.8923
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0192: real time    1.0315

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1352146E-07  (-0.1013969E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0662798 magnetization 

  free energy =  -0.460668879539E+03  energy without entropy=  -0.460412416907E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.12934  -629.08282  -628.03624    -1.75729    -1.66493     1.97928
  Hartree     7.38109     4.31388     3.77231    -0.07722    -0.09073    -0.00261
  E(xc)    -439.74447  -439.72595  -439.74047     0.01965    -0.03373     0.00387
  Local      15.07721    23.73542    25.58081     0.74314    -0.33182    -0.34960
  n-local   377.94359   377.94359   377.94359     0.00000     0.00000     0.00000
  augment    17.18948    17.18948    17.18948     0.00000     0.00000     0.00000
  Kinetic   621.84912   621.88418   622.54718     0.01882     1.09816    -0.36905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65518     8.34631    11.34517    -1.05290    -1.02305     1.26189
  in kB       3.03172     2.62074     3.56238    -0.33061    -0.32124     0.39623
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.46 kB
  total pressure  =      4.53 kB
  Total+kin.     4.582       4.010       4.994      -0.316      -0.467       0.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66887954 eV

  energy  without entropy=     -460.41241691  energy(sigma->0) =     -460.54064822
 
 d Force =-0.8215598E-01[-0.944E-01,-0.699E-01]  d Energy =-0.8214658E-01-0.940E-05
 d Force =-0.1185139E+00[-0.144E+00,-0.930E-01]  d Ewald  =-0.1185092E+00-0.471E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1967


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.668880  see above
  kinetic energy EKIN   =         6.832635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.29 K)
  nose potential ES     =        -7.606655
  nose kinetic   EPS    =         0.124225
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318675 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3780: real time    0.5598
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        805.23        796.80

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.988
     LOOP+:  cpu time    5.9616: real time    6.3083


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1225
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4959: real time    1.4961
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6718: real time    1.7136

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.6461034E-01  (-0.5594173E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0664752 magnetization 

  free energy =  -0.460604269185E+03  energy without entropy=  -0.460348273153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0684: real time    1.0686
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3432557E-05  (-0.3430770E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0665132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  0.7790

  free energy =  -0.460604272618E+03  energy without entropy=  -0.460348285687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8364: real time    0.8367
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9539: real time    0.9757

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.9739779E-08  (-0.6345374E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0665132 magnetization 

  free energy =  -0.460604272608E+03  energy without entropy=  -0.460348279081E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3333: real time    0.3335
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -622.02219  -629.03899  -628.10746    -1.75853    -1.66368     2.04876
  Hartree     7.42435     4.28862     3.76539    -0.09488    -0.11775     0.02377
  E(xc)    -439.75021  -439.73686  -439.75258     0.02026    -0.03454     0.00115
  Local      14.94322    23.75011    25.60493     0.81482    -0.28546    -0.46647
  n-local   377.98062   377.98062   377.98062     0.00000     0.00000     0.00000
  augment    17.19134    17.19134    17.19134     0.00000     0.00000     0.00000
  Kinetic   621.77497   621.89254   622.72796     0.03108     1.12294    -0.30929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63060     8.41589    11.49872    -0.98725    -0.97850     1.29793
  in kB       3.02400     2.64258     3.61059    -0.31000    -0.30725     0.40755
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.41 kB
  total pressure  =      4.50 kB
  Total+kin.     4.532       3.984       4.979      -0.294      -0.442       0.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60427261 eV

  energy  without entropy=     -460.34827908  energy(sigma->0) =     -460.47627584
 
 d Force =-0.6462487E-01[-0.764E-01,-0.528E-01]  d Energy =-0.6460693E-01-0.179E-04
 d Force =-0.7977026E-01[-0.104E+00,-0.552E-01]  d Ewald  =-0.7976494E-01-0.532E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.604273  see above
  kinetic energy EKIN   =         6.623440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  205.79 K)
  nose potential ES     =        -7.397791
  nose kinetic   EPS    =         0.061429
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317194 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3779: real time    0.5580
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        805.59        796.88

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.991
     LOOP+:  cpu time    5.8727: real time    6.2274


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1255
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4082: real time    1.4085
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5836: real time    1.6291

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.4630244E-01  (-0.5246815E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0666242 magnetization 

  free energy =  -0.460557970173E+03  energy without entropy=  -0.460302296587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1158: real time    0.1375
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0669: real time    1.0671
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2756: real time    1.2988

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2505634E-05  (-0.2499915E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0666535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331

  free energy =  -0.460557972679E+03  energy without entropy=  -0.460302294291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1152: real time    0.1381
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8152: real time    0.8154
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9587: real time    0.9823

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.3751211E-08  (-0.4987366E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0666535 magnetization 

  free energy =  -0.460557972675E+03  energy without entropy=  -0.460302299110E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -621.94956  -628.99938  -628.18007    -1.75802    -1.65853     2.10731
  Hartree     7.45075     4.26078     3.75605    -0.11276    -0.14495     0.04882
  E(xc)    -439.75231  -439.74362  -439.76061     0.02079    -0.03534    -0.00150
  Local      14.86076    23.77503    25.63711     0.88611    -0.23708    -0.57633
  n-local   378.00533   378.00533   378.00533     0.00000     0.00000     0.00000
  augment    17.19248    17.19248    17.19248     0.00000     0.00000     0.00000
  Kinetic   621.70539   621.88143   622.88253     0.04207     1.14552    -0.24990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60134     8.46055    11.62133    -0.92180    -0.93037     1.32840
  in kB       3.01481     2.65661     3.64909    -0.28945    -0.29214     0.41712
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.37 kB
  total pressure  =      4.48 kB
  Total+kin.     4.494       3.965       4.970      -0.273      -0.417       0.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55797267 eV

  energy  without entropy=     -460.30229911  energy(sigma->0) =     -460.43013589
 
 d Force =-0.4631336E-01[-0.578E-01,-0.349E-01]  d Energy =-0.4629993E-01-0.134E-04
 d Force =-0.3962606E-01[-0.636E-01,-0.157E-01]  d Ewald  =-0.3962030E-01-0.576E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.557973  see above
  kinetic energy EKIN   =         6.486780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  201.54 K)
  nose potential ES     =        -7.263822
  nose kinetic   EPS    =         0.018798
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316217 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3748: real time    0.6077
    FEWALD:  cpu time    0.0228: real time    0.0230

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        806.25        796.68

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.994
     LOOP+:  cpu time    5.7933: real time    6.2211


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1232
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5573: real time    1.5576
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7325: real time    1.7752

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2753213E-01  (-0.5538075E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0666797 magnetization 

  free energy =  -0.460530440546E+03  energy without entropy=  -0.460274915156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1317
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0548: real time    1.0550
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2430: real time    1.2814

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5176063E-05  (-0.5183412E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0666970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  0.7927

  free energy =  -0.460530445722E+03  energy without entropy=  -0.460274926843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8632: real time    0.8634
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9772: real time    1.0061

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2297656E-07  (-0.8203307E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0666970 magnetization 

  free energy =  -0.460530445745E+03  energy without entropy=  -0.460274921511E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0643
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2942
    FORHAR:  cpu time    0.2251: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.91246  -628.96481  -628.25302    -1.75546    -1.64976     2.15507
  Hartree     7.46018     4.23180     3.74378    -0.13079    -0.17228     0.07248
  E(xc)    -439.75026  -439.74627  -439.76469     0.02125    -0.03611    -0.00408
  Local      14.83067    23.80931    25.67748     0.95652    -0.18659    -0.67899
  n-local   378.01570   378.01570   378.01570     0.00000     0.00000     0.00000
  augment    17.19285    17.19285    17.19285     0.00000     0.00000     0.00000
  Kinetic   621.63968   621.85112   623.01029     0.05182     1.16554    -0.19093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56486     8.47821    11.71090    -0.85665    -0.87920     1.35356
  in kB       3.00336     2.66215     3.67722    -0.26899    -0.27607     0.42502
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.35 kB
  total pressure  =      4.46 kB
  Total+kin.     4.467       3.954       4.967      -0.251      -0.392       0.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53044575 eV

  energy  without entropy=     -460.27492151  energy(sigma->0) =     -460.40268363
 
 d Force =-0.2753976E-01[-0.388E-01,-0.163E-01]  d Energy =-0.2752693E-01-0.128E-04
 d Force = 0.1276147E-02[-0.224E-01, 0.250E-01]  d Ewald  = 0.1282361E-02-0.621E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.530446  see above
  kinetic energy EKIN   =         6.422270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  199.54 K)
  nose potential ES     =        -7.208125
  nose kinetic   EPS    =         0.000519
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315782 eV

  maximum distance moved by ions :      0.99E-03

    WAVPRE:  cpu time    0.3735: real time    0.6044
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        805.82        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.997
     LOOP+:  cpu time    5.9257: real time    6.3697


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5091: real time    1.5093
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6843: real time    1.7238

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.8632525E-02  (-0.4788054E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0666361 magnetization 

  free energy =  -0.460521813198E+03  energy without entropy=  -0.460266267132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4319140E-05  (-0.4308457E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0666440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635

  free energy =  -0.460521817517E+03  energy without entropy=  -0.460266264774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8610: real time    0.8613
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9890: real time    1.0053

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1511262E-07  (-0.7305950E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0666440 magnetization 

  free energy =  -0.460521817532E+03  energy without entropy=  -0.460266270457E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.91151  -628.93589  -628.32522    -1.75060    -1.63761     2.19225
  Hartree     7.45279     4.19955     3.72938    -0.14879    -0.19968     0.09460
  E(xc)    -439.74370  -439.74489  -439.76486     0.02167    -0.03685    -0.00654
  Local      14.85308    23.85557    25.72473     1.02557    -0.13408    -0.77409
  n-local   377.99998   377.99998   377.99998     0.00000     0.00000     0.00000
  augment    17.19244    17.19244    17.19244     0.00000     0.00000     0.00000
  Kinetic   621.57702   621.80213   623.11123     0.05995     1.18314    -0.13259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50861     8.45740    11.75619    -0.79220    -0.82508     1.37363
  in kB       2.98570     2.65562     3.69144    -0.24875    -0.25907     0.43132
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.34 kB
  total pressure  =      4.45 kB
  Total+kin.     4.448       3.946       4.967      -0.229      -0.367       0.475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52181753 eV

  energy  without entropy=     -460.26627046  energy(sigma->0) =     -460.39404399
 
 d Force =-0.8630713E-02[-0.199E-01, 0.262E-02]  d Energy =-0.8628214E-02-0.250E-05
 d Force = 0.4232749E-01[ 0.186E-01, 0.661E-01]  d Ewald  = 0.4233389E-01-0.640E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.521818  see above
  kinetic energy EKIN   =         6.429657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  199.77 K)
  nose potential ES     =        -7.232295
  nose kinetic   EPS    =         0.008564
  ---------------------------------------------------
  total energy   ETOTAL =      -461.315892 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3789: real time    0.5700
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        806.41        797.42

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.000
     LOOP+:  cpu time    5.9227: real time    6.2820


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5144: real time    1.5147
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6900: real time    1.7285

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1005414E-01  (-0.4474604E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0664999 magnetization 

  free energy =  -0.460531871659E+03  energy without entropy=  -0.460276113078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0698: real time    1.0700
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4136561E-05  (-0.4120035E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0664996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.7057

  free energy =  -0.460531875795E+03  energy without entropy=  -0.460276122542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8479: real time    0.8481
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9746: real time    0.9898

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2951401E-07  (-0.6888031E-07)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0664996 magnetization 

  free energy =  -0.460531875825E+03  energy without entropy=  -0.460276118309E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.94698  -628.91300  -628.39558    -1.74325    -1.62226     2.21905
  Hartree     7.42872     4.16588     3.71252    -0.16667    -0.22711     0.11513
  E(xc)    -439.73262  -439.73957  -439.76104     0.02209    -0.03753    -0.00888
  Local      14.92791    23.91197    25.77860     1.09277    -0.07950    -0.86141
  n-local   377.96849   377.96849   377.96849     0.00000     0.00000     0.00000
  augment    17.19129    17.19129    17.19129     0.00000     0.00000     0.00000
  Kinetic   621.51709   621.73540   623.18519     0.06644     1.19794    -0.07499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44241     8.40896    11.76798    -0.72863    -0.76846     1.38891
  in kB       2.96491     2.64041     3.69514    -0.22879    -0.24130     0.43612
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.35 kB
  total pressure  =      4.45 kB
  Total+kin.     4.439       3.944       4.971      -0.207      -0.343       0.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53187582 eV

  energy  without entropy=     -460.27611831  energy(sigma->0) =     -460.40399707
 
 d Force = 0.1007493E-01[-0.136E-02, 0.215E-01]  d Energy = 0.1005829E-01 0.166E-04
 d Force = 0.8292292E-01[ 0.588E-01, 0.107E+00]  d Ewald  = 0.8292999E-01-0.708E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.531876  see above
  kinetic energy EKIN   =         6.508916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  202.23 K)
  nose potential ES     =        -7.336148
  nose kinetic   EPS    =         0.042575
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316533 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3769: real time    0.5613
    FEWALD:  cpu time    0.0230: real time    0.0237

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        806.76        797.07

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.004
     LOOP+:  cpu time    5.9065: real time    6.2614


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5298: real time    1.5301
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7053: real time    1.7460

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2829408E-01  (-0.4510690E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0662804 magnetization 

  free energy =  -0.460560169874E+03  energy without entropy=  -0.460304016414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0784: real time    1.0788
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2697: real time    1.2861

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4488581E-05  (-0.4479729E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0662667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193

  free energy =  -0.460560174362E+03  energy without entropy=  -0.460304016627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    0.8249: real time    0.8252
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9383: real time    0.9660

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.4379262E-07  (-0.7667486E-07)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0662667 magnetization 

  free energy =  -0.460560174406E+03  energy without entropy=  -0.460304020761E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2130: real time    0.2130
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.01878  -628.89634  -628.46291    -1.73326    -1.60385     2.23575
  Hartree     7.38828     4.12883     3.69393    -0.18425    -0.25448     0.13396
  E(xc)    -439.71726  -439.73040  -439.75311     0.02254    -0.03809    -0.01107
  Local      15.05458    23.98047    25.83749     1.15764    -0.02305    -0.94058
  n-local   377.91393   377.91393   377.91393     0.00000     0.00000     0.00000
  augment    17.18943    17.18943    17.18943     0.00000     0.00000     0.00000
  Kinetic   621.45935   621.65187   623.23258     0.07088     1.20996    -0.01840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35805     8.32630    11.73986    -0.66645    -0.70951     1.39965
  in kB       2.93842     2.61445     3.68631    -0.20926    -0.22279     0.43949
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.38 kB
  total pressure  =      4.46 kB
  Total+kin.     4.439       3.948       4.980      -0.186      -0.319       0.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56017441 eV

  energy  without entropy=     -460.30402076  energy(sigma->0) =     -460.43209758
 
 d Force = 0.2827800E-01[ 0.165E-01, 0.400E-01]  d Energy = 0.2829858E-01-0.206E-04
 d Force = 0.1224695E+00[ 0.977E-01, 0.147E+00]  d Ewald  = 0.1224763E+00-0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.560174  see above
  kinetic energy EKIN   =         6.660281
  kin. lattice  EKIN_LAT=         0.000000  (temperature  206.93 K)
  nose potential ES     =        -7.517728
  nose kinetic   EPS    =         0.099883
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317739 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.5603
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        806.37        796.95

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.007
     LOOP+:  cpu time    5.8895: real time    6.2544


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5560: real time    1.5563
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7315: real time    1.7674

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4572259E-01  (-0.4595173E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0659764 magnetization 

  free energy =  -0.460605896954E+03  energy without entropy=  -0.460349151716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1088
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0691: real time    1.0693
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2719

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5008950E-05  (-0.4980886E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0659526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.460605901963E+03  energy without entropy=  -0.460349162677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8381: real time    0.8383
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9630: real time    0.9760

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4610092E-07  (-0.8294322E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0659526 magnetization 

  free energy =  -0.460605902009E+03  energy without entropy=  -0.460349158246E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3332: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.12648  -628.88592  -628.52597    -1.72051    -1.58248     2.24263
  Hartree     7.33190     4.09038     3.67386    -0.20145    -0.28180     0.15095
  E(xc)    -439.69813  -439.71750  -439.74094     0.02301    -0.03850    -0.01311
  Local      15.23214    24.05865    25.90016     1.21981     0.03523    -1.01118
  n-local   377.84720   377.84720   377.84720     0.00000     0.00000     0.00000
  augment    17.18693    17.18693    17.18693     0.00000     0.00000     0.00000
  Kinetic   621.40370   621.55319   623.25362     0.07319     1.21885     0.03688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26577     8.22143    11.68337    -0.60596    -0.64870     1.40618
  in kB       2.90945     2.58152     3.66857    -0.19027    -0.20369     0.44154
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.42 kB
  total pressure  =      4.47 kB
  Total+kin.     4.449       3.960       4.995      -0.164      -0.295       0.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60590201 eV

  energy  without entropy=     -460.34915825  energy(sigma->0) =     -460.47753013
 
 d Force = 0.4572341E-01[ 0.335E-01, 0.579E-01]  d Energy = 0.4572760E-01-0.419E-05
 d Force = 0.1603260E+00[ 0.134E+00, 0.186E+00]  d Ewald  = 0.1603328E+00-0.679E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.605902  see above
  kinetic energy EKIN   =         6.884147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.89 K)
  nose potential ES     =        -7.773294
  nose kinetic   EPS    =         0.175636
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319412 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5389
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        806.05        796.60

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.010
     LOOP+:  cpu time    5.9308: real time    6.2622


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5037: real time    1.5039
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6801: real time    1.7187

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.6211658E-01  (-0.4454286E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0655928 magnetization 

  free energy =  -0.460668018547E+03  energy without entropy=  -0.460410499410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0275
     EDDAV:  cpu time    1.0684: real time    1.0686
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2857

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4432147E-05  (-0.4405758E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0655586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.460668022979E+03  energy without entropy=  -0.460410499703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8486: real time    0.8493
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9714: real time    0.9945

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4683943E-07  (-0.7993039E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0655586 magnetization 

  free energy =  -0.460668023026E+03  energy without entropy=  -0.460410503651E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.26924  -628.88155  -628.58340    -1.70497    -1.55823     2.24005
  Hartree     7.26030     4.04872     3.65298    -0.21807    -0.30887     0.16587
  E(xc)    -439.67589  -439.70102  -439.72455     0.02350    -0.03875    -0.01496
  Local      15.45891    24.14782    25.96470     1.27882     0.09497    -1.07255
  n-local   377.76459   377.76459   377.76459     0.00000     0.00000     0.00000
  augment    17.18380    17.18380    17.18380     0.00000     0.00000     0.00000
  Kinetic   621.34978   621.44111   623.24901     0.07290     1.22453     0.09043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16074     8.09197    11.59563    -0.54782    -0.58634     1.40884
  in kB       2.87647     2.54088     3.64102    -0.17201    -0.18411     0.44238
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.47 kB
  total pressure  =      4.49 kB
  Total+kin.     4.470       3.981       5.017      -0.142      -0.271       0.514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66802303 eV

  energy  without entropy=     -460.41050365  energy(sigma->0) =     -460.53926334
 
 d Force = 0.6211712E-01[ 0.493E-01, 0.749E-01]  d Energy = 0.6212102E-01-0.390E-05
 d Force = 0.1958211E+00[ 0.169E+00, 0.223E+00]  d Ewald  = 0.1958278E+00-0.671E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.668023  see above
  kinetic energy EKIN   =         7.180757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.10 K)
  nose potential ES     =        -8.097315
  nose kinetic   EPS    =         0.263061
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321520 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5729
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        805.23        796.37

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.013
     LOOP+:  cpu time    5.8824: real time    6.2666


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5108: real time    1.5111
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6863: real time    1.7249

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.7712926E-01  (-0.4297224E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0651359 magnetization 

  free energy =  -0.460745152241E+03  energy without entropy=  -0.460486670637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1208
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.1503: real time    1.1505
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3442: real time    1.3648

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.5379094E-05  (-0.5360771E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0650884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.460745157621E+03  energy without entropy=  -0.460486680250E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9492: real time    0.9494
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0648: real time    1.0932

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7656718E-07  (-0.1037211E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0650884 magnetization 

  free energy =  -0.460745157697E+03  energy without entropy=  -0.460486676625E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.44580  -628.88286  -628.63373    -1.68660    -1.53113     2.22841
  Hartree     7.17411     4.00581     3.63184    -0.23406    -0.33563     0.17851
  E(xc)    -439.65125  -439.68113  -439.70413     0.02397    -0.03881    -0.01664
  Local      15.73289    24.24510    26.02925     1.33434     0.15596    -1.12408
  n-local   377.66627   377.66627   377.66627     0.00000     0.00000     0.00000
  augment    17.18004    17.18004    17.18004     0.00000     0.00000     0.00000
  Kinetic   621.29774   621.31798   623.21897     0.06993     1.22661     0.14181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04252     7.93972    11.47701    -0.49242    -0.52300     1.40800
  in kB       2.83935     2.49307     3.60378    -0.15462    -0.16422     0.44211
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.54 kB
  total pressure  =      4.52 kB
  Total+kin.     4.500       4.010       5.045      -0.121      -0.248       0.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74515770 eV

  energy  without entropy=     -460.48667663  energy(sigma->0) =     -460.61591716
 
 d Force = 0.7712655E-01[ 0.636E-01, 0.907E-01]  d Energy = 0.7713467E-01-0.812E-05
 d Force = 0.2282019E+00[ 0.199E+00, 0.257E+00]  d Ewald  = 0.2282082E+00-0.635E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.745158  see above
  kinetic energy EKIN   =         7.549740
  kin. lattice  EKIN_LAT=         0.000000  (temperature  234.57 K)
  nose potential ES     =        -8.482463
  nose kinetic   EPS    =         0.353872
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324009 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5588
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        804.49        796.84

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.016
     LOOP+:  cpu time    6.0853: real time    6.4573


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0264: real time    0.0275
     EDDAV:  cpu time    1.5772: real time    1.5774
       DOS:  cpu time    0.0026: real time    0.0043
    CHARGE:  cpu time    0.0594: real time    0.0615
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7535: real time    1.7964

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9037094E-01  (-0.5034199E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0646048 magnetization 

  free energy =  -0.460835528561E+03  energy without entropy=  -0.460575917438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2345: real time    1.2658

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6798776E-05  (-0.6764236E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0645520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6405
  0.6405

  free energy =  -0.460835535360E+03  energy without entropy=  -0.460575918632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1101
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8949: real time    0.8951
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0202: real time    1.0360

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.8073494E-07  (-0.1099045E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0645520 magnetization 

  free energy =  -0.460835535440E+03  energy without entropy=  -0.460575922671E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0636
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.65438  -628.88927  -628.67540    -1.66548    -1.50121     2.20819
  Hartree     7.07455     3.96015     3.61119    -0.24925    -0.36175     0.18874
  E(xc)    -439.62472  -439.65805  -439.68009     0.02442    -0.03871    -0.01818
  Local      16.05090    24.35103    26.09151     1.38602     0.21759    -1.16521
  n-local   377.55833   377.55833   377.55833     0.00000     0.00000     0.00000
  augment    17.17576    17.17576    17.17576     0.00000     0.00000     0.00000
  Kinetic   621.24796   621.18629   623.16452     0.06385     1.22483     0.19041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91690     7.77276    11.33433    -0.44045    -0.45926     1.40395
  in kB       2.79990     2.44064     3.55897    -0.13830    -0.14421     0.44084
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.56 kB
  Total+kin.     4.541       4.050       5.081      -0.100      -0.224       0.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83553544 eV

  energy  without entropy=     -460.57592267  energy(sigma->0) =     -460.70572906
 
 d Force = 0.9039620E-01[ 0.759E-01, 0.105E+00]  d Energy = 0.9037774E-01 0.185E-04
 d Force = 0.2566568E+00[ 0.226E+00, 0.288E+00]  d Ewald  = 0.2566627E+00-0.592E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.835535  see above
  kinetic energy EKIN   =         7.989506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.23 K)
  nose potential ES     =        -8.919622
  nose kinetic   EPS    =         0.438854
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326798 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5698
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        804.77        796.56

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.018
     LOOP+:  cpu time    5.9965: real time    6.3773


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5468: real time    1.5471
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7227: real time    1.7596

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1015284E+00  (-0.5466265E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0640234 magnetization 

  free energy =  -0.460937063759E+03  energy without entropy=  -0.460676159181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1278: real time    0.1675
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0589: real time    1.0590
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2797: real time    1.3203

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6914519E-05  (-0.6886352E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0639548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.460937070674E+03  energy without entropy=  -0.460676170205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1100
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9390: real time    0.9392
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0605: real time    1.0793

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8562301E-07  (-0.1165438E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0639548 magnetization 

  free energy =  -0.460937070760E+03  energy without entropy=  -0.460676166348E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2265: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.89261  -628.90002  -628.70670    -1.64173    -1.46850     2.17996
  Hartree     6.96293     3.91391     3.59223    -0.26358    -0.38710     0.19631
  E(xc)    -439.59665  -439.63215  -439.65306     0.02483    -0.03844    -0.01960
  Local      16.40903    24.46198    26.14861     1.43348     0.27945    -1.19512
  n-local   377.44124   377.44124   377.44124     0.00000     0.00000     0.00000
  augment    17.17097    17.17097    17.17097     0.00000     0.00000     0.00000
  Kinetic   621.20099   621.04935   623.08630     0.05458     1.21869     0.23555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78441     7.59378    11.16809    -0.39242    -0.39590     1.39710
  in kB       2.75830     2.38444     3.50678    -0.12322    -0.12431     0.43869
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.61 kB
  Total+kin.     4.592       4.102       5.126      -0.080      -0.201       0.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93707076 eV

  energy  without entropy=     -460.67616635  energy(sigma->0) =     -460.80661855
 
 d Force = 0.1015415E+00[ 0.861E-01, 0.117E+00]  d Energy = 0.1015353E+00 0.622E-05
 d Force = 0.2802806E+00[ 0.247E+00, 0.314E+00]  d Ewald  = 0.2802861E+00-0.555E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.937071  see above
  kinetic energy EKIN   =         8.496480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.98 K)
  nose potential ES     =        -9.397926
  nose kinetic   EPS    =         0.508638
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329879 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5601
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        804.69        795.90

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.020
     LOOP+:  cpu time    6.0521: real time    6.4289


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1231
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5837: real time    1.5840
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7602: real time    1.8023

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1101575E+00  (-0.6542180E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0633848 magnetization 

  free energy =  -0.461047228202E+03  energy without entropy=  -0.460784900075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0804: real time    1.0806
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2682: real time    1.2851

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8317282E-05  (-0.8264558E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0633083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  0.5726

  free energy =  -0.461047236519E+03  energy without entropy=  -0.460784902540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9392: real time    0.9396
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0669: real time    1.0845

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9626547E-07  (-0.1461572E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0633083 magnetization 

  free energy =  -0.461047236616E+03  energy without entropy=  -0.460784906990E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.15747  -628.91413  -628.72585    -1.61556    -1.43303     2.14443
  Hartree     6.84064     3.86604     3.57558    -0.27680    -0.41130     0.20090
  E(xc)    -439.56721  -439.60388  -439.62391     0.02526    -0.03802    -0.02091
  Local      16.80261    24.57741    26.19811     1.47627     0.34073    -1.21294
  n-local   377.30967   377.30967   377.30967     0.00000     0.00000     0.00000
  augment    17.16578    17.16578    17.16578     0.00000     0.00000     0.00000
  Kinetic   621.15739   620.91079   622.98566     0.04167     1.20803     0.27638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63993     7.40019    10.97355    -0.34916    -0.33359     1.38785
  in kB       2.71293     2.32366     3.44569    -0.10964    -0.10475     0.43578
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.66 kB
  Total+kin.     4.651       4.164       5.177      -0.061      -0.179       0.538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04723662 eV

  energy  without entropy=     -460.78490699  energy(sigma->0) =     -460.91607180
 
 d Force = 0.1101593E+00[ 0.935E-01, 0.127E+00]  d Energy = 0.1101659E+00-0.654E-05
 d Force = 0.2981199E+00[ 0.262E+00, 0.334E+00]  d Ewald  = 0.2981246E+00-0.476E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047237  see above
  kinetic energy EKIN   =         9.064212
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.62 K)
  nose potential ES     =        -9.904853
  nose kinetic   EPS    =         0.554661
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333216 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5599
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        805.31        796.21

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.021
     LOOP+:  cpu time    6.0861: real time    6.4390


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5710: real time    1.5713
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7465: real time    1.7872

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1158073E+00  (-0.7935832E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0627137 magnetization 

  free energy =  -0.461163043820E+03  energy without entropy=  -0.460899179919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9635276E-05  (-0.9581029E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0626291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.461163053456E+03  energy without entropy=  -0.460899192673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9691: real time    0.9693
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0931: real time    1.1109

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1442809E-06  (-0.1679986E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0626291 magnetization 

  free energy =  -0.461163053600E+03  energy without entropy=  -0.460899189631E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.44519  -628.93047  -628.73100    -1.58725    -1.39488     2.10241
  Hartree     6.70985     3.81863     3.56289    -0.28890    -0.43422     0.20231
  E(xc)    -439.53664  -439.57378  -439.59371     0.02572    -0.03745    -0.02210
  Local      17.22550    24.69324    26.23631     1.51419     0.40086    -1.21793
  n-local   377.17248   377.17248   377.17248     0.00000     0.00000     0.00000
  augment    17.16035    17.16035    17.16035     0.00000     0.00000     0.00000
  Kinetic   621.11806   620.77511   622.86387     0.02497     1.19244     0.31194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49289     7.20406    10.75970    -0.31126    -0.27325     1.37663
  in kB       2.66676     2.26207     3.37854    -0.09774    -0.08580     0.43226
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.73 kB
  Total+kin.     4.719       4.237       5.235      -0.043      -0.157       0.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16305360 eV

  energy  without entropy=     -460.89918963  energy(sigma->0) =     -461.03112162
 
 d Force = 0.1158262E+00[ 0.979E-01, 0.134E+00]  d Energy = 0.1158170E+00 0.920E-05
 d Force = 0.3091964E+00[ 0.270E+00, 0.348E+00]  d Ewald  = 0.3092004E+00-0.401E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1921


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.163054  see above
  kinetic energy EKIN   =         9.682433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.83 K)
  nose potential ES     =       -10.426381
  nose kinetic   EPS    =         0.570255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336747 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5928
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        805.62        795.47

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.021
     LOOP+:  cpu time    6.0849: real time    6.4712


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1225
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4660: real time    1.4664
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6412: real time    1.6841

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1181473E+00  (-0.8856917E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0620281 magnetization 

  free energy =  -0.461281200755E+03  energy without entropy=  -0.461015735575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0945: real time    1.0949
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2895: real time    1.3071

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4541314E-05  (-0.4480479E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0619389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.461281205297E+03  energy without entropy=  -0.461015736591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9200: real time    0.9202
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0439: real time    1.0647

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4534650E-07  (-0.8802667E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0619389 magnetization 

  free energy =  -0.461281205342E+03  energy without entropy=  -0.461015739869E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.75126  -628.94769  -628.72029    -1.55719    -1.35413     2.05489
  Hartree     6.57247     3.77087     3.55480    -0.29958    -0.45541     0.20027
  E(xc)    -439.50548  -439.54249  -439.56367     0.02624    -0.03671    -0.02307
  Local      17.67106    24.80821    26.26030     1.54684     0.45875    -1.20935
  n-local   377.03436   377.03436   377.03436     0.00000     0.00000     0.00000
  augment    17.15482    17.15482    17.15482     0.00000     0.00000     0.00000
  Kinetic   621.08356   620.64676   622.72350     0.00410     1.17166     0.34124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34803     7.01334    10.53233    -0.27959    -0.21584     1.36397
  in kB       2.62128     2.20218     3.30715    -0.08779    -0.06777     0.42829
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.81 kB
  Total+kin.     4.794       4.323       5.300      -0.027      -0.135       0.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28120534 eV

  energy  without entropy=     -461.01573987  energy(sigma->0) =     -461.14847261
 
 d Force = 0.1181811E+00[ 0.989E-01, 0.138E+00]  d Energy = 0.1181517E+00 0.294E-04
 d Force = 0.3125863E+00[ 0.271E+00, 0.355E+00]  d Ewald  = 0.3125892E+00-0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2137


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.281205  see above
  kinetic energy EKIN   =        10.336253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.14 K)
  nose potential ES     =       -10.947249
  nose kinetic   EPS    =         0.551773
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340428 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5775
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        805.35        795.90

    ORTHCH:  cpu time    0.1013: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.021
     LOOP+:  cpu time    5.9604: real time    6.3612


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1203
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5722: real time    1.5724
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7507: real time    1.7880

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1169277E+00  (-0.1032323E-03)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0613509 magnetization 

  free energy =  -0.461398133037E+03  energy without entropy=  -0.461131036006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1317
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0582: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2842

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6825731E-05  (-0.6798512E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0612433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.461398139863E+03  energy without entropy=  -0.461131045655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1031: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9294: real time    0.9296
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0606: real time    1.0766

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7330118E-07  (-0.1211437E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0612433 magnetization 

  free energy =  -0.461398139936E+03  energy without entropy=  -0.461131042438E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.07039  -628.96438  -628.69195    -1.52585    -1.31094     2.00297
  Hartree     6.43169     3.72503     3.55336    -0.30898    -0.47458     0.19462
  E(xc)    -439.47482  -439.51071  -439.53493     0.02680    -0.03581    -0.02371
  Local      18.13067    24.91761    26.26578     1.57434     0.51356    -1.18665
  n-local   376.89577   376.89577   376.89577     0.00000     0.00000     0.00000
  augment    17.14922    17.14922    17.14922     0.00000     0.00000     0.00000
  Kinetic   621.05472   620.53082   622.56644    -0.02104     1.14526     0.36320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20538     6.83187    10.29220    -0.25473    -0.16251     1.35043
  in kB       2.57649     2.14521     3.23174    -0.07998    -0.05103     0.42403
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.89 kB
  Total+kin.     4.873       4.418       5.368      -0.011      -0.115       0.545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39813994 eV

  energy  without entropy=     -461.13104244  energy(sigma->0) =     -461.26459119
 
 d Force = 0.1169241E+00[ 0.962E-01, 0.138E+00]  d Energy = 0.1169346E+00-0.105E-04
 d Force = 0.3074754E+00[ 0.262E+00, 0.353E+00]  d Ewald  = 0.3074771E+00-0.172E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.398140  see above
  kinetic energy EKIN   =        11.005639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.94 K)
  nose potential ES     =       -11.451322
  nose kinetic   EPS    =         0.499566
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344257 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5640
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        805.74        796.25

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.021
     LOOP+:  cpu time    6.1170: real time    6.6478


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4946: real time    1.4949
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6700: real time    1.7101

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1117855E+00  (-0.1136888E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0606639 magnetization 

  free energy =  -0.461509925332E+03  energy without entropy=  -0.461241220027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2635: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4699670E-05  (-0.4637009E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0605714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.461509930031E+03  energy without entropy=  -0.461241222355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8433: real time    0.8436
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9696: real time    0.9863

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1581020E-07  (-0.9444112E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0605714 magnetization 

  free energy =  -0.461509930047E+03  energy without entropy=  -0.461241224292E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3338: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.39662  -628.97903  -628.64436    -1.49380    -1.26555     1.94790
  Hartree     6.28977     3.68073     3.55902    -0.31677    -0.49129     0.18522
  E(xc)    -439.44626  -439.47918  -439.50839     0.02739    -0.03479    -0.02391
  Local      18.59603    25.01945    26.24977     1.59641     0.56414    -1.14943
  n-local   376.76050   376.76050   376.76050     0.00000     0.00000     0.00000
  augment    17.14385    17.14385    17.14385     0.00000     0.00000     0.00000
  Kinetic   621.03212   620.43253   622.39663    -0.05070     1.11333     0.37683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06790     6.66735    10.04552    -0.23747    -0.11416     1.33660
  in kB       2.53332     2.09355     3.15429    -0.07457    -0.03585     0.41969
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.38 kB
  total pressure  =      4.97 kB
  Total+kin.     4.951       4.519       5.437       0.002      -0.095       0.544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50993005 eV

  energy  without entropy=     -461.24122429  energy(sigma->0) =     -461.37557717
 
 d Force = 0.1118082E+00[ 0.896E-01, 0.134E+00]  d Energy = 0.1117901E+00 0.181E-04
 d Force = 0.2932983E+00[ 0.245E+00, 0.342E+00]  d Ewald  = 0.2932987E+00-0.399E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.509930  see above
  kinetic energy EKIN   =        11.665374
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.44 K)
  nose potential ES     =       -11.922091
  nose kinetic   EPS    =         0.418577
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348071 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5590
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        805.62        796.45

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.019
     LOOP+:  cpu time    5.8782: real time    6.2330


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1162
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5403: real time    1.5406
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7159: real time    1.7516

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1027297E+00  (-0.1246945E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0600494 magnetization 

  free energy =  -0.461612659717E+03  energy without entropy=  -0.461342417045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1224
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0683: real time    1.0685
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2845

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5911239E-05  (-0.5892509E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0599487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7106
  0.7106

  free energy =  -0.461612665628E+03  energy without entropy=  -0.461342425650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8907: real time    0.8909
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0197: real time    1.0391

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.9171845E-07  (-0.1052668E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0599487 magnetization 

  free energy =  -0.461612665720E+03  energy without entropy=  -0.461342423380E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.72342  -628.99018  -628.57623    -1.46167    -1.21827     1.89104
  Hartree     6.15092     3.63987     3.57410    -0.32301    -0.50524     0.17175
  E(xc)    -439.42176  -439.44876  -439.48445     0.02801    -0.03369    -0.02363
  Local      19.05653    25.10947    26.20744     1.61322     0.60962    -1.09722
  n-local   376.64032   376.64032   376.64032     0.00000     0.00000     0.00000
  augment    17.13887    17.13887    17.13887     0.00000     0.00000     0.00000
  Kinetic   621.01621   620.35647   622.21799    -0.08498     1.07562     0.38102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94619     6.53456     9.80655    -0.22842    -0.07196     1.32296
  in kB       2.49510     2.05185     3.07925    -0.07172    -0.02260     0.41541
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.51 kB
  total pressure  =      5.05 kB
  Total+kin.     5.028       4.625       5.506       0.012      -0.077       0.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61266572 eV

  energy  without entropy=     -461.34242338  energy(sigma->0) =     -461.47754455
 
 d Force = 0.1027527E+00[ 0.793E-01, 0.126E+00]  d Energy = 0.1027357E+00 0.170E-04
 d Force = 0.2698188E+00[ 0.218E+00, 0.321E+00]  d Ewald  = 0.2698181E+00 0.749E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.612666  see above
  kinetic energy EKIN   =        12.285894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.72 K)
  nose potential ES     =       -12.343292
  nose kinetic   EPS    =         0.318313
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351752 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3776: real time    0.5670
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        805.16        796.95

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.017
     LOOP+:  cpu time    5.9912: real time    6.3503


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5456: real time    1.5458
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7212: real time    1.7604

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.8993472E-01  (-0.1267733E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0594839 magnetization 

  free energy =  -0.461702600352E+03  energy without entropy=  -0.461430948903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0927: real time    1.0928
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2819: real time    1.2976

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.7566414E-05  (-0.7486220E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0593979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.461702607918E+03  energy without entropy=  -0.461430955821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0149: real time    1.0152
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1418: real time    1.1565

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7331528E-07  (-0.1628985E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0593979 magnetization 

  free energy =  -0.461702607991E+03  energy without entropy=  -0.461430955971E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.04396  -628.99647  -628.48666    -1.43015    -1.16953     1.83383
  Hartree     6.01678     3.60222     3.59866    -0.32749    -0.51605     0.15429
  E(xc)    -439.40317  -439.42068  -439.46324     0.02869    -0.03250    -0.02291
  Local      19.50376    25.18595    26.13646     1.62488     0.64895    -1.03029
  n-local   376.52720   376.52720   376.52720     0.00000     0.00000     0.00000
  augment    17.13450    17.13450    17.13450     0.00000     0.00000     0.00000
  Kinetic   621.00696   620.30658   622.03599    -0.12402     1.03250     0.37511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.83058     6.42781     9.57141    -0.22809    -0.03663     1.31003
  in kB       2.45880     2.01833     3.00542    -0.07162    -0.01150     0.41135
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.64 kB
  total pressure  =      5.13 kB
  Total+kin.     5.093       4.728       5.566       0.020      -0.060       0.539


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.70260799 eV

  energy  without entropy=     -461.43095597  energy(sigma->0) =     -461.56678198
 
 d Force = 0.8994419E-01[ 0.652E-01, 0.115E+00]  d Energy = 0.8994227E-01 0.192E-05
 d Force = 0.2372620E+00[ 0.183E+00, 0.292E+00]  d Ewald  = 0.2372598E+00 0.222E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.702608  see above
  kinetic energy EKIN   =        12.835145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.78 K)
  nose potential ES     =       -12.699639
  nose kinetic   EPS    =         0.211979
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355122 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5647
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        804.80        796.02

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.014
     LOOP+:  cpu time    6.1358: real time    6.4970


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5510: real time    1.5516
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7264: real time    1.7641

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.7373447E-01  (-0.1311131E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0590245 magnetization 

  free energy =  -0.461776342389E+03  energy without entropy=  -0.461503451237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0574: real time    1.0576
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6586711E-05  (-0.6560019E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0589410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  0.7944

  free energy =  -0.461776348976E+03  energy without entropy=  -0.461503458534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1135
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9497: real time    0.9501
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0760: real time    1.0917

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8787720E-07  (-0.1251280E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0589410 magnetization 

  free energy =  -0.461776349063E+03  energy without entropy=  -0.461503457983E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.35135  -628.99679  -628.37534    -1.39997    -1.11985     1.77769
  Hartree     5.89280     3.56927     3.63470    -0.33034    -0.52341     0.13290
  E(xc)    -439.39149  -439.39635  -439.44460     0.02945    -0.03118    -0.02180
  Local      19.92533    25.24599    26.03293     1.63186     0.68127    -0.94904
  n-local   376.42854   376.42854   376.42854     0.00000     0.00000     0.00000
  augment    17.13089    17.13089    17.13089     0.00000     0.00000     0.00000
  Kinetic   621.00524   620.28547   621.85566    -0.16773     0.98425     0.35836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72846     6.35552     9.35128    -0.23673    -0.00891     1.29811
  in kB       2.42673     1.99563     2.93630    -0.07433    -0.00280     0.40761
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.74 kB
  total pressure  =      5.19 kB
  Total+kin.     5.143       4.823       5.615       0.024      -0.046       0.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.77634906 eV

  energy  without entropy=     -461.50345798  energy(sigma->0) =     -461.63990352
 
 d Force = 0.7376685E-01[ 0.481E-01, 0.995E-01]  d Energy = 0.7374107E-01 0.258E-04
 d Force = 0.1963776E+00[ 0.139E+00, 0.253E+00]  d Ewald  = 0.1963743E+00 0.336E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.776349  see above
  kinetic energy EKIN   =        13.281285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.64 K)
  nose potential ES     =       -12.977606
  nose kinetic   EPS    =         0.114751
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357919 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5650
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        803.91        795.94

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
     LOOP+:  cpu time    6.0301: real time    6.4106


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5588: real time    1.5589
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7360: real time    1.7731

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5494914E-01  (-0.1334381E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0586507 magnetization 

  free energy =  -0.461831298114E+03  energy without entropy=  -0.461557376378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0573: real time    1.0575
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2611

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7288264E-05  (-0.7233130E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0585821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5745
  0.5745

  free energy =  -0.461831305403E+03  energy without entropy=  -0.461557385950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9330: real time    0.9332
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0651: real time    1.0784

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.3030209E-07  (-0.1518144E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0585821 magnetization 

  free energy =  -0.461831305433E+03  energy without entropy=  -0.461557384715E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.63901  -628.99036  -628.24258    -1.37182    -1.06984     1.72396
  Hartree     5.77918     3.54091     3.68195    -0.33153    -0.52709     0.10780
  E(xc)    -439.38634  -439.37732  -439.42852     0.03035    -0.02969    -0.02040
  Local      20.31437    25.28890    25.89589     1.63452     0.70589    -0.85449
  n-local   376.34871   376.34871   376.34871     0.00000     0.00000     0.00000
  augment    17.12804    17.12804    17.12804     0.00000     0.00000     0.00000
  Kinetic   621.01091   620.29419   621.68271    -0.21595     0.93162     0.33078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.64436     6.32158     9.15472    -0.25444     0.01089     1.28766
  in kB       2.40033     1.98497     2.87458    -0.07989     0.00342     0.40432
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.82 kB
  total pressure  =      5.24 kB
  Total+kin.     5.173       4.904       5.648       0.025      -0.033       0.527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83130543 eV

  energy  without entropy=     -461.55738471  energy(sigma->0) =     -461.69434507
 
 d Force = 0.5499285E-01[ 0.287E-01, 0.813E-01]  d Energy = 0.5495637E-01 0.365E-04
 d Force = 0.1484792E+00[ 0.897E-01, 0.207E+00]  d Ewald  = 0.1484742E+00 0.503E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.831305  see above
  kinetic energy EKIN   =        13.596214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.43 K)
  nose potential ES     =       -13.166214
  nose kinetic   EPS    =         0.041374
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359932 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5575
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.38 KBytes
  max/ min on nodes  :        804.06        796.80

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
     LOOP+:  cpu time    6.0334: real time    6.3733


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3307: real time    1.3309
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5073: real time    1.5472

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.3439642E-01  (-0.1335579E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0583745 magnetization 

  free energy =  -0.461865701826E+03  energy without entropy=  -0.461590985764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0965: real time    1.0967
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2884: real time    1.3092

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.4291899E-05  (-0.4295204E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0583113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8480
  0.8480

  free energy =  -0.461865706118E+03  energy without entropy=  -0.461590989296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9268: real time    0.9270
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0570: real time    1.0750

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3168225E-08  (-0.9490820E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0583113 magnetization 

  free energy =  -0.461865706121E+03  energy without entropy=  -0.461590990460E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.90109  -628.97685  -628.08941    -1.34635    -1.02017     1.67383
  Hartree     5.68154     3.51813     3.74118    -0.33116    -0.52708     0.07922
  E(xc)    -439.38610  -439.36473  -439.41542     0.03142    -0.02808    -0.01878
  Local      20.65871    25.31365    25.72433     1.63332     0.72254    -0.74780
  n-local   376.29587   376.29587   376.29587     0.00000     0.00000     0.00000
  augment    17.12590    17.12590    17.12590     0.00000     0.00000     0.00000
  Kinetic   621.02506   620.33188   621.52183    -0.26810     0.87551     0.29255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58841     6.33236     8.99280    -0.28087     0.02272     1.27903
  in kB       2.38276     1.98836     2.82373    -0.08819     0.00713     0.40161
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.87 kB
  total pressure  =      5.27 kB
  Total+kin.     5.182       4.967       5.663       0.023      -0.022       0.517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86570612 eV

  energy  without entropy=     -461.59099046  energy(sigma->0) =     -461.72834829
 
 d Force = 0.3439213E-01[ 0.766E-02, 0.611E-01]  d Energy = 0.3440069E-01-0.856E-05
 d Force = 0.9540068E-01[ 0.355E-01, 0.155E+00]  d Ewald  = 0.9539430E-01 0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.865706  see above
  kinetic energy EKIN   =        13.758851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.48 K)
  nose potential ES     =       -13.257716
  nose kinetic   EPS    =         0.003537
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361033 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5573
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.63        795.94

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
     LOOP+:  cpu time    5.8367: real time    6.2000


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5481: real time    1.5483
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7233: real time    1.7632

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1273362E-01  (-0.1435972E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0581765 magnetization 

  free energy =  -0.461878439735E+03  energy without entropy=  -0.461603173537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0572: real time    1.0574
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8212761E-05  (-0.8176969E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0581551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369

  free energy =  -0.461878447948E+03  energy without entropy=  -0.461603185395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1105
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9570: real time    0.9572
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0856: real time    1.0986

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6655273E-07  (-0.1500684E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0581551 magnetization 

  free energy =  -0.461878448015E+03  energy without entropy=  -0.461603183461E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2256: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.13273  -628.95641  -627.91759    -1.32408    -0.97156     1.62827
  Hartree     5.59852     3.50053     3.81211    -0.32923    -0.52317     0.04761
  E(xc)    -439.38839  -439.35885  -439.40609     0.03266    -0.02643    -0.01700
  Local      20.95464    25.32136    25.51915     1.62870     0.73079    -0.63074
  n-local   376.25630   376.25630   376.25630     0.00000     0.00000     0.00000
  augment    17.12466    17.12466    17.12466     0.00000     0.00000     0.00000
  Kinetic   621.04856   620.39654   621.37771    -0.32373     0.81706     0.24449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.55007     6.37263     8.85476    -0.31569     0.02668     1.27263
  in kB       2.37072     2.00100     2.78039    -0.09913     0.00838     0.39960
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.89 kB
  total pressure  =      5.27 kB
  Total+kin.     5.165       5.004       5.652       0.016      -0.013       0.507


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.87844801 eV

  energy  without entropy=     -461.60318346  energy(sigma->0) =     -461.74081574
 
 d Force = 0.1274875E-01[-0.141E-01, 0.396E-01]  d Energy = 0.1274189E-01 0.685E-05
 d Force = 0.3938517E-01[-0.209E-01, 0.997E-01]  d Ewald  = 0.3937806E-01 0.711E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.878448  see above
  kinetic energy EKIN   =        13.757865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.45 K)
  nose potential ES     =       -13.248111
  nose kinetic   EPS    =         0.007632
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361061 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5587
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        802.50        796.64

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
     LOOP+:  cpu time    6.0516: real time    6.4003


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1179
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.4670: real time    1.4674
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6429: real time    1.6805

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.8838684E-02  (-0.1229137E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0581244 magnetization 

  free energy =  -0.461869609264E+03  energy without entropy=  -0.461594041238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1122
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0577: real time    1.0578
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2340: real time    1.2645

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5493238E-05  (-0.5474223E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0581218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  0.7299

  free energy =  -0.461869614758E+03  energy without entropy=  -0.461594044792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9108: real time    0.9109
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0388: real time    1.0599

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.1677199E-07  (-0.1047967E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0581218 magnetization 

  free energy =  -0.461869614774E+03  energy without entropy=  -0.461594046242E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.33040  -628.92968  -627.72954    -1.30542    -0.92473     1.58796
  Hartree     5.53485     3.48824     3.89379    -0.32587    -0.51559     0.01341
  E(xc)    -439.39151  -439.35915  -439.40177     0.03395    -0.02480    -0.01504
  Local      21.19333    25.31310    25.28311     1.62109     0.73092    -0.50513
  n-local   376.24406   376.24406   376.24406     0.00000     0.00000     0.00000
  augment    17.12441    17.12441    17.12441     0.00000     0.00000     0.00000
  Kinetic   621.08234   620.48461   621.25378    -0.38181     0.75759     0.18762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.54558     6.45409     8.75633    -0.35805     0.02339     1.26882
  in kB       2.36931     2.02658     2.74948    -0.11243     0.00734     0.39841
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.87 kB
  total pressure  =      5.25 kB
  Total+kin.     5.126       5.016       5.619       0.005      -0.007       0.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86961477 eV

  energy  without entropy=     -461.59404624  energy(sigma->0) =     -461.73183051
 
 d Force =-0.8804055E-02[-0.353E-01, 0.177E-01]  d Energy =-0.8833240E-02 0.292E-04
 d Force =-0.1710767E-01[-0.770E-01, 0.428E-01]  d Ewald  =-0.1711579E-01 0.812E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.869615  see above
  kinetic energy EKIN   =        13.593559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.34 K)
  nose potential ES     =       -13.137422
  nose kinetic   EPS    =         0.053465
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360012 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5692
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        802.70        796.72

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
     LOOP+:  cpu time    5.9089: real time    6.2938


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0296
     EDDAV:  cpu time    1.4084: real time    1.4093
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5848: real time    1.6251

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.2916332E-01  (-0.1038995E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0581861 magnetization 

  free energy =  -0.461840451439E+03  energy without entropy=  -0.461564808643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1098
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.1718: real time    1.1720
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3488: real time    1.3744

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.6918184E-05  (-0.6935946E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0581956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  0.7252

  free energy =  -0.461840458357E+03  energy without entropy=  -0.461564817865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9933: real time    0.9934
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1180: real time    1.1361

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5143193E-07  (-0.1584285E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0581956 magnetization 

  free energy =  -0.461840458408E+03  energy without entropy=  -0.461564816265E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0691: real time    0.0691
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.49199  -628.89778  -627.52822    -1.29061    -0.88034     1.55327
  Hartree     5.48764     3.48048     3.98611    -0.32117    -0.50451    -0.02282
  E(xc)    -439.39482  -439.36462  -439.40335     0.03521    -0.02323    -0.01285
  Local      21.37573    25.29147    25.01854     1.61098     0.72327    -0.37324
  n-local   376.25163   376.25163   376.25163     0.00000     0.00000     0.00000
  augment    17.12500    17.12500    17.12500     0.00000     0.00000     0.00000
  Kinetic   621.12616   620.59180   621.15230    -0.44164     0.69844     0.12350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.56786     6.56649     8.69052    -0.40723     0.01363     1.26785
  in kB       2.37630     2.06187     2.72882    -0.12787     0.00428     0.39810
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.82 kB
  total pressure  =      5.21 kB
  Total+kin.     5.064       5.003       5.563      -0.010      -0.004       0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.84045841 eV

  energy  without entropy=     -461.56481627  energy(sigma->0) =     -461.70263734
 
 d Force =-0.2916391E-01[-0.551E-01,-0.325E-02]  d Energy =-0.2915637E-01-0.754E-05
 d Force =-0.7161893E-01[-0.130E+00,-0.129E-01]  d Ewald  =-0.7162761E-01 0.868E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.840458  see above
  kinetic energy EKIN   =        13.277809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.53 K)
  nose potential ES     =       -12.929692
  nose kinetic   EPS    =         0.134290
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358051 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5663
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        802.89        796.13

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
     LOOP+:  cpu time    6.0521: real time    6.4190


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6035: real time    1.6038
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7793: real time    1.8174

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4753441E-01  (-0.1027410E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0583278 magnetization 

  free energy =  -0.461792923946E+03  energy without entropy=  -0.461517415710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1113
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0351: real time    1.0355
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2249: real time    1.2405

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1135192E-04  (-0.1131357E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0583642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.461792935298E+03  energy without entropy=  -0.461517426878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1091
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0266: real time    1.0268
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1501: real time    1.1650

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.5150468E-07  (-0.2137293E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0583642 magnetization 

  free energy =  -0.461792935350E+03  energy without entropy=  -0.461517427321E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2937: real time    0.2940
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.61688  -628.86224  -627.31697    -1.27972    -0.83901     1.52427
  Hartree     5.46053     3.47739     4.08623    -0.31534    -0.49026    -0.06047
  E(xc)    -439.39896  -439.37431  -439.41087     0.03639    -0.02167    -0.01041
  Local      21.49754    25.25857    24.73144     1.59878     0.70865    -0.23741
  n-local   376.28501   376.28501   376.28501     0.00000     0.00000     0.00000
  augment    17.12639    17.12639    17.12639     0.00000     0.00000     0.00000
  Kinetic   621.18015   620.71297   621.07451    -0.50203     0.64081     0.05369
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62228     6.71229     8.66424    -0.46192    -0.00148     1.26968
  in kB       2.39339     2.10765     2.72057    -0.14504    -0.00047     0.39868
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.74 kB
  total pressure  =      5.15 kB
  Total+kin.     4.987       4.967       5.487      -0.028      -0.002       0.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79293535 eV

  energy  without entropy=     -461.51742732  energy(sigma->0) =     -461.65518134
 
 d Force =-0.4755688E-01[-0.727E-01,-0.224E-01]  d Energy =-0.4752306E-01-0.338E-04
 d Force =-0.1218941E+00[-0.179E+00,-0.650E-01]  d Ewald  =-0.1219031E+00 0.894E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2195


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.792935  see above
  kinetic energy EKIN   =        12.832128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.69 K)
  nose potential ES     =       -12.632687
  nose kinetic   EPS    =         0.238141
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355353 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5902
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        802.50        796.17

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.986
     LOOP+:  cpu time    6.1462: real time    6.5457


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5505: real time    1.5507
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7260: real time    1.7639

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6327012E-01  (-0.9569725E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0585756 magnetization 

  free energy =  -0.461729665174E+03  energy without entropy=  -0.461454468617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0306
     EDDAV:  cpu time    1.0461: real time    1.0490
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2384: real time    1.2620

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8603010E-05  (-0.8644328E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0586323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  0.7610

  free energy =  -0.461729673777E+03  energy without entropy=  -0.461454475985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9028: real time    0.9030
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0302: real time    1.0465

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4241838E-07  (-0.1451958E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0586323 magnetization 

  free energy =  -0.461729673820E+03  energy without entropy=  -0.461454476032E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.70584  -628.82483  -627.09933    -1.27265    -0.80126     1.50075
  Hartree     5.44879     3.47694     4.19461    -0.30854    -0.47325    -0.09895
  E(xc)    -439.40522  -439.38779  -439.42352     0.03754    -0.02010    -0.00777
  Local      21.56499    25.21904    24.42439     1.58486     0.68792    -0.09990
  n-local   376.33008   376.33008   376.33008     0.00000     0.00000     0.00000
  augment    17.12854    17.12854    17.12854     0.00000     0.00000     0.00000
  Kinetic   621.24298   620.84321   621.02080    -0.56214     0.58593    -0.01999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.69283     6.87370     8.66408    -0.52094    -0.02076     1.27414
  in kB       2.41555     2.15834     2.72052    -0.16358    -0.00652     0.40008
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.63 kB
  total pressure  =      5.07 kB
  Total+kin.     4.894       4.910       5.395      -0.049      -0.003       0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72967382 eV

  energy  without entropy=     -461.45447603  energy(sigma->0) =     -461.59207493
 
 d Force =-0.6328212E-01[-0.873E-01,-0.392E-01]  d Energy =-0.6326153E-01-0.206E-04
 d Force =-0.1660712E+00[-0.221E+00,-0.112E+00]  d Ewald  =-0.1660803E+00 0.917E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2169


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.729674  see above
  kinetic energy EKIN   =        12.284840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.68 K)
  nose potential ES     =       -12.257376
  nose kinetic   EPS    =         0.350109
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352101 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5927
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        802.07        796.21

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.983
     LOOP+:  cpu time    5.9864: real time    6.4020


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1274
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4637: real time    1.4639
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6433: real time    1.6869

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.7574718E-01  (-0.8446013E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0589150 magnetization 

  free energy =  -0.461653926601E+03  energy without entropy=  -0.461379183144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0471: real time    1.0473
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2399: real time    1.2568

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7033671E-05  (-0.6995780E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0589808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6281
  0.6281

  free energy =  -0.461653933634E+03  energy without entropy=  -0.461379191167E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0264: real time    1.0269
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1544: real time    1.1721

 eigenvalue-minimisations  :   520
 total energy-change (2. order) : 0.3309788E-07  (-0.1683621E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0589808 magnetization 

  free energy =  -0.461653933601E+03  energy without entropy=  -0.461379190047E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2156: real time    0.2157
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2258: real time    0.2261
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.76081  -628.78751  -626.87888    -1.26918    -0.76751     1.48227
  Hartree     5.45483     3.47952     4.30714    -0.30093    -0.45397    -0.13777
  E(xc)    -439.41486  -439.40504  -439.44004     0.03868    -0.01846    -0.00501
  Local      21.57803    25.17522    24.10509     1.56943     0.66237     0.03723
  n-local   376.39387   376.39387   376.39387     0.00000     0.00000     0.00000
  augment    17.13134    17.13134    17.13134     0.00000     0.00000     0.00000
  Kinetic   621.31358   620.97727   620.99018    -0.62061     0.53427    -0.09588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78448     7.05319     8.69721    -0.58262    -0.04330     1.28084
  in kB       2.44432     2.21470     2.73092    -0.18294    -0.01360     0.40218
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.51 kB
  total pressure  =      4.97 kB
  Total+kin.     4.793       4.838       5.292      -0.072      -0.006       0.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65393360 eV

  energy  without entropy=     -461.37919005  energy(sigma->0) =     -461.51656182
 
 d Force =-0.7575091E-01[-0.985E-01,-0.530E-01]  d Energy =-0.7574022E-01-0.107E-04
 d Force =-0.2028043E+00[-0.255E+00,-0.151E+00]  d Ewald  =-0.2028132E+00 0.895E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.653934  see above
  kinetic energy EKIN   =        11.667696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.51 K)
  nose potential ES     =       -11.817234
  nose kinetic   EPS    =         0.454950
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348521 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6563
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        802.34        796.29

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.980
     LOOP+:  cpu time    6.0260: real time    6.5067


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1196
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5956: real time    1.5957
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7713: real time    1.8101

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.8464511E-01  (-0.7898162E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0593118 magnetization 

  free energy =  -0.461569288521E+03  energy without entropy=  -0.461295106682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0463: real time    1.0467
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2376: real time    1.2572

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8341734E-05  (-0.8385683E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0593883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  0.7962

  free energy =  -0.461569296863E+03  energy without entropy=  -0.461295113117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9332: real time    0.9334
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0609: real time    1.0767

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.4042067E-07  (-0.1366251E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0593883 magnetization 

  free energy =  -0.461569296903E+03  energy without entropy=  -0.461295113758E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.78464  -628.75223  -626.65902    -1.26894    -0.73805     1.46821
  Hartree     5.47360     3.48272     4.42449    -0.29249    -0.43276    -0.17632
  E(xc)    -439.42850  -439.42590  -439.45909     0.03982    -0.01681    -0.00223
  Local      21.54541    25.13240    23.77614     1.55257     0.63299     0.17201
  n-local   376.46940   376.46940   376.46940     0.00000     0.00000     0.00000
  augment    17.13461    17.13461    17.13461     0.00000     0.00000     0.00000
  Kinetic   621.38970   621.11084   620.98117    -0.67676     0.48662    -0.17240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.88809     7.24035     8.75621    -0.64580    -0.06802     1.28927
  in kB       2.47686     2.27347     2.74944    -0.20278    -0.02136     0.40483
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.38 kB
  total pressure  =      4.88 kB
  Total+kin.     4.688       4.756       5.185      -0.097      -0.010       0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56929690 eV

  energy  without entropy=     -461.29511376  energy(sigma->0) =     -461.43220533
 
 d Force =-0.8465494E-01[-0.106E+00,-0.632E-01]  d Energy =-0.8463670E-01-0.182E-04
 d Force =-0.2312929E+00[-0.280E+00,-0.183E+00]  d Ewald  =-0.2313016E+00 0.869E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.569297  see above
  kinetic energy EKIN   =        11.012479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.15 K)
  nose potential ES     =       -11.327467
  nose kinetic   EPS    =         0.539464
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344820 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3769: real time    0.5681
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        802.66        796.21

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.978
     LOOP+:  cpu time    6.0528: real time    6.4322


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5682: real time    1.5685
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7439: real time    1.7834

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.8997037E-01  (-0.7599187E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0597563 magnetization 

  free energy =  -0.461479326495E+03  energy without entropy=  -0.461205772403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0455: real time    1.0459
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2379: real time    1.2539

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7796001E-05  (-0.7721233E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0598360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5865
  0.5865

  free energy =  -0.461479334291E+03  energy without entropy=  -0.461205784272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9287: real time    0.9290
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0548: real time    1.0720

 eigenvalue-minimisations  :   452
 total energy-change (2. order) : 0.4687126E-07  (-0.1690415E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0598360 magnetization 

  free energy =  -0.461479334244E+03  energy without entropy=  -0.461205781220E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.78079  -628.72091  -626.44293    -1.27150    -0.71306     1.45787
  Hartree     5.50611     3.48711     4.54241    -0.28352    -0.41014    -0.21421
  E(xc)    -439.44597  -439.44974  -439.47949     0.04090    -0.01522     0.00052
  Local      21.47005    25.09242    23.44543     1.53457     0.60118     0.30292
  n-local   376.55594   376.55594   376.55594     0.00000     0.00000     0.00000
  augment    17.13819    17.13819    17.13819     0.00000     0.00000     0.00000
  Kinetic   621.46937   621.23975   620.99117    -0.72950     0.44288    -0.24822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.00141     7.43127     8.83923    -0.70905    -0.09436     1.29888
  in kB       2.51244     2.33341     2.77551    -0.22264    -0.02963     0.40785
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.78 kB
  Total+kin.     4.584       4.669       5.079      -0.123      -0.016       0.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47933424 eV

  energy  without entropy=     -461.20578122  energy(sigma->0) =     -461.34255773
 
 d Force =-0.8995255E-01[-0.110E+00,-0.699E-01]  d Energy =-0.8996266E-01 0.101E-04
 d Force =-0.2512659E+00[-0.297E+00,-0.206E+00]  d Ewald  =-0.2512739E+00 0.800E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.479334  see above
  kinetic energy EKIN   =        10.348283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.52 K)
  nose potential ES     =       -10.804224
  nose kinetic   EPS    =         0.594175
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341101 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5552
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        801.95        795.82

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.976
     LOOP+:  cpu time    6.0222: real time    6.3808


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5047: real time    1.5049
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6808: real time    1.7187

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.9178079E-01  (-0.6496004E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0602250 magnetization 

  free energy =  -0.461387553498E+03  energy without entropy=  -0.461114667807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0581: real time    1.0584
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2358: real time    1.2633

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4929500E-05  (-0.4944593E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0603135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6808
  0.6808

  free energy =  -0.461387558428E+03  energy without entropy=  -0.461114670549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9538: real time    0.9540
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0811: real time    1.1022

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1510807E-07  (-0.8981171E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0603135 magnetization 

  free energy =  -0.461387558412E+03  energy without entropy=  -0.461114672478E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.75306  -628.69526  -626.23339    -1.27637    -0.69262     1.45049
  Hartree     5.54755     3.49011     4.66161    -0.27408    -0.38654    -0.25100
  E(xc)    -439.46657  -439.47525  -439.50036     0.04187    -0.01377     0.00318
  Local      21.36132    25.06015    23.11552     1.51555     0.56810     0.42857
  n-local   376.64399   376.64399   376.64399     0.00000     0.00000     0.00000
  augment    17.14197    17.14197    17.14197     0.00000     0.00000     0.00000
  Kinetic   621.55078   621.36102   621.01705    -0.77844     0.40325    -0.32218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11448     7.61524     8.93489    -0.77147    -0.12157     1.30905
  in kB       2.54794     2.39118     2.80555    -0.24224    -0.03817     0.41104
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.68 kB
  Total+kin.     4.484       4.580       4.976      -0.149      -0.023       0.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38755841 eV

  energy  without entropy=     -461.11467248  energy(sigma->0) =     -461.25111545
 
 d Force =-0.9178468E-01[-0.111E+00,-0.731E-01]  d Energy =-0.9177583E-01-0.885E-05
 d Force =-0.2629003E+00[-0.305E+00,-0.221E+00]  d Ewald  =-0.2629080E+00 0.772E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.387558  see above
  kinetic energy EKIN   =         9.699787
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.37 K)
  nose potential ES     =       -10.263890
  nose kinetic   EPS    =         0.614160
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337502 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5826
    FEWALD:  cpu time    0.0238: real time    0.0248

 real space projection operators:
  total allocation   :       6398.52 KBytes
  max/ min on nodes  :        802.07        795.27

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.975
     LOOP+:  cpu time    5.9755: real time    6.3821


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1165
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5537: real time    1.5546
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7298: real time    1.7657

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.9024593E-01  (-0.7419031E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0607088 magnetization 

  free energy =  -0.461297312497E+03  energy without entropy=  -0.461025098445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0271
     EDDAV:  cpu time    1.0593: real time    1.0595
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2457: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5767131E-05  (-0.5793743E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0607896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  0.6324

  free energy =  -0.461297318264E+03  energy without entropy=  -0.461025107168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1109: real time    0.1352
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8824: real time    0.8831
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0218: real time    1.0475

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.3324658E-07  (-0.1165484E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0607896 magnetization 

  free energy =  -0.461297318231E+03  energy without entropy=  -0.461025104378E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2943
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.70538  -628.67683  -626.03279    -1.28303    -0.67673     1.44530
  Hartree     5.59811     3.49260     4.77840    -0.26429    -0.36228    -0.28637
  E(xc)    -439.48933  -439.50093  -439.52120     0.04270    -0.01245     0.00573
  Local      21.22335    25.03646    22.79318     1.49557     0.53471     0.54790
  n-local   376.73368   376.73368   376.73368     0.00000     0.00000     0.00000
  augment    17.14577    17.14577    17.14577     0.00000     0.00000     0.00000
  Kinetic   621.63182   621.47193   621.05557    -0.82296     0.36728    -0.39345
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22653     7.79118     9.04113    -0.83201    -0.14948     1.31912
  in kB       2.58313     2.44643     2.83891    -0.26125    -0.04694     0.41420
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.59 kB
  Total+kin.     4.391       4.493       4.881      -0.175      -0.031       0.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29731823 eV

  energy  without entropy=     -461.02510438  energy(sigma->0) =     -461.16121130
 
 d Force =-0.9028399E-01[-0.108E+00,-0.729E-01]  d Energy =-0.9024018E-01-0.438E-04
 d Force =-0.2667111E+00[-0.306E+00,-0.227E+00]  d Ewald  =-0.2667180E+00 0.691E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.297318  see above
  kinetic energy EKIN   =         9.086626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.32 K)
  nose potential ES     =        -9.722466
  nose kinetic   EPS    =         0.599059
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334100 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.6062
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        802.34        794.69

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.975
     LOOP+:  cpu time    5.9842: real time    6.4103


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1150
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.5618: real time    1.5621
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7377: real time    1.7735

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.8589137E-01  (-0.6416086E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0611770 magnetization 

  free energy =  -0.461211426891E+03  energy without entropy=  -0.460939868477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.1228
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0487: real time    1.0492
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2663

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6211388E-05  (-0.6212578E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0612596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

  free energy =  -0.461211433102E+03  energy without entropy=  -0.460939867069E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8952: real time    0.8956
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0106: real time    1.0411

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.4553385E-08  (-0.9957916E-07)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0612596 magnetization 

  free energy =  -0.461211433098E+03  energy without entropy=  -0.460939871378E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.64157  -628.66689  -625.84307    -1.29098    -0.66533     1.44159
  Hartree     5.65380     3.49202     4.89387    -0.25422    -0.33779    -0.32013
  E(xc)    -439.51322  -439.52542  -439.54163     0.04343    -0.01122     0.00817
  Local      21.06453    25.02552    22.47996     1.47472     0.50198     0.66025
  n-local   376.82399   376.82399   376.82399     0.00000     0.00000     0.00000
  augment    17.14955    17.14955    17.14955     0.00000     0.00000     0.00000
  Kinetic   621.71081   621.57089   621.10324    -0.86301     0.33487    -0.46136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.33639     7.95816     9.15440    -0.89006    -0.17749     1.32851
  in kB       2.61762     2.49886     2.87448    -0.27948    -0.05573     0.41715
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.51 kB
  Total+kin.     4.308       4.412       4.795      -0.200      -0.041       0.395


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21143310 eV

  energy  without entropy=     -460.93987138  energy(sigma->0) =     -461.07565224
 
 d Force =-0.8588287E-01[-0.102E+00,-0.697E-01]  d Energy =-0.8588513E-01 0.227E-05
 d Force =-0.2634520E+00[-0.300E+00,-0.227E+00]  d Ewald  =-0.2634582E+00 0.620E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.211433  see above
  kinetic energy EKIN   =         8.523197
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.81 K)
  nose potential ES     =        -9.195091
  nose kinetic   EPS    =         0.552481
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330846 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5602
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        802.66        794.84

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.975
     LOOP+:  cpu time    5.9877: real time    6.3555


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5599: real time    1.5602
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7362: real time    1.7742

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.7904026E-01  (-0.5773534E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0616369 magnetization 

  free energy =  -0.461132392845E+03  energy without entropy=  -0.460861438772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1402: real time    1.1404
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3227: real time    1.3499

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.5263419E-05  (-0.5259727E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0617116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6081
  0.6081

  free energy =  -0.461132398109E+03  energy without entropy=  -0.460861447288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1118
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9063: real time    0.9066
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0316: real time    1.0492

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2864363E-07  (-0.1153289E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0617116 magnetization 

  free energy =  -0.461132398080E+03  energy without entropy=  -0.460861443843E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2163: real time    0.2162
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2947
    FORHAR:  cpu time    0.2259: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.56525  -628.66648  -625.66580    -1.29973    -0.65830     1.43867
  Hartree     5.71456     3.48962     5.00443    -0.24398    -0.31335    -0.35207
  E(xc)    -439.53727  -439.54784  -439.56136     0.04405    -0.00999     0.01046
  Local      20.88887    25.02720    22.18173     1.45302     0.47072     0.76505
  n-local   376.91378   376.91378   376.91378     0.00000     0.00000     0.00000
  augment    17.15321    17.15321    17.15321     0.00000     0.00000     0.00000
  Kinetic   621.78613   621.65639   621.15709    -0.89823     0.30543    -0.52542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.44254     8.11438     9.27159    -0.94486    -0.20549     1.33669
  in kB       2.65095     2.54791     2.91127    -0.29669    -0.06452     0.41972
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.43 kB
  Total+kin.     4.237       4.340       4.721      -0.225      -0.051       0.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13239808 eV

  energy  without entropy=     -460.86144384  energy(sigma->0) =     -460.99692096
 
 d Force =-0.7904365E-01[-0.942E-01,-0.639E-01]  d Energy =-0.7903502E-01-0.863E-05
 d Force =-0.2540016E+00[-0.288E+00,-0.220E+00]  d Ewald  =-0.2540070E+00 0.542E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.132398  see above
  kinetic energy EKIN   =         8.019223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.15 K)
  nose potential ES     =        -8.695679
  nose kinetic   EPS    =         0.481025
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327828 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5764
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        802.07        794.65

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.976
     LOOP+:  cpu time    6.0796: real time    6.4657


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5515: real time    1.5518
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7274: real time    1.7644

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7009668E-01  (-0.5464966E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0620658 magnetization 

  free energy =  -0.461062301424E+03  energy without entropy=  -0.460791897826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1178
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5639979E-05  (-0.5628607E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0621336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.461062307064E+03  energy without entropy=  -0.460791895724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8670: real time    0.8672
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9925: real time    1.0120

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3795321E-08  (-0.9025338E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0621336 magnetization 

  free energy =  -0.461062307068E+03  energy without entropy=  -0.460791900616E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.47969  -628.67640  -625.50214    -1.30884    -0.65551     1.43596
  Hartree     5.77732     3.48294     5.11174    -0.23352    -0.28914    -0.38199
  E(xc)    -439.56063  -439.56785  -439.58010     0.04463    -0.00874     0.01258
  Local      20.70315    25.04498    21.89854     1.43043     0.44143     0.86193
  n-local   376.98617   376.98617   376.98617     0.00000     0.00000     0.00000
  augment    17.15664    17.15664    17.15664     0.00000     0.00000     0.00000
  Kinetic   621.85644   621.72792   621.21406    -0.92886     0.27879    -0.58544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52790     8.24291     9.37343    -0.99615    -0.23317     1.34304
  in kB       2.67776     2.58827     2.94325    -0.31279    -0.07322     0.42172
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.63 kB
  total pressure  =      4.37 kB
  Total+kin.     4.174       4.272       4.655      -0.248      -0.061       0.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06230707 eV

  energy  without entropy=     -460.79190062  energy(sigma->0) =     -460.92710384
 
 d Force =-0.7010002E-01[-0.843E-01,-0.559E-01]  d Energy =-0.7009101E-01-0.901E-05
 d Force =-0.2392910E+00[-0.271E+00,-0.208E+00]  d Ewald  =-0.2392958E+00 0.478E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.062307  see above
  kinetic energy EKIN   =         7.580732
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.53 K)
  nose potential ES     =        -8.236679
  nose kinetic   EPS    =         0.393184
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325069 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5437
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        802.42        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.978
     LOOP+:  cpu time    5.9733: real time    6.3137


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5853: real time    1.5855
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7609: real time    1.7980

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.5950395E-01  (-0.5114045E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0624618 magnetization 

  free energy =  -0.461002803112E+03  energy without entropy=  -0.460732867957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1158
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0832: real time    1.0834
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2756: real time    1.2921

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4434768E-05  (-0.4429072E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578

  free energy =  -0.461002807547E+03  energy without entropy=  -0.460732877245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1114
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8372: real time    0.8375
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9778

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2020988E-07  (-0.7729519E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625183 magnetization 

  free energy =  -0.461002807527E+03  energy without entropy=  -0.460732872976E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.38783  -628.69721  -625.35295    -1.31790    -0.65678     1.43292
  Hartree     5.84172     3.47362     5.21253    -0.22296    -0.26536    -0.40992
  E(xc)    -439.58242  -439.58545  -439.59746     0.04517    -0.00747     0.01451
  Local      20.51092    25.07783    21.63519     1.40701     0.41460     0.95084
  n-local   377.05916   377.05916   377.05916     0.00000     0.00000     0.00000
  augment    17.15976    17.15976    17.15976     0.00000     0.00000     0.00000
  Kinetic   621.92043   621.78461   621.27186    -0.95482     0.25431    -0.64119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61024     8.36082     9.47660    -1.04350    -0.26070     1.34716
  in kB       2.70361     2.62529     2.97565    -0.32766    -0.08186     0.42301
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.55 kB
  total pressure  =      4.31 kB
  Total+kin.     4.124       4.215       4.603      -0.270      -0.073       0.373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00280753 eV

  energy  without entropy=     -460.73287298  energy(sigma->0) =     -460.86784025
 
 d Force =-0.5949431E-01[-0.729E-01,-0.461E-01]  d Energy =-0.5949954E-01 0.523E-05
 d Force =-0.2202299E+00[-0.250E+00,-0.191E+00]  d Ewald  =-0.2202341E+00 0.421E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.002808  see above
  kinetic energy EKIN   =         7.210859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.04 K)
  nose potential ES     =        -7.828924
  nose kinetic   EPS    =         0.298276
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322597 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5603
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        802.93        797.15

    ORTHCH:  cpu time    0.1029: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.980
     LOOP+:  cpu time    5.9778: real time    6.3226


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4582: real time    1.4584
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6334: real time    1.6750

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.4756172E-01  (-0.4929716E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628051 magnetization 

  free energy =  -0.460955245830E+03  energy without entropy=  -0.460685703318E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1507: real time    1.1509
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3398: real time    1.3569

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3668695E-05  (-0.3668136E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719

  free energy =  -0.460955249499E+03  energy without entropy=  -0.460685700420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8726: real time    0.8727
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9884: real time    1.0166

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2316938E-08  (-0.7672636E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628518 magnetization 

  free energy =  -0.460955249496E+03  energy without entropy=  -0.460685705266E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.29222  -628.72931  -625.21877    -1.32657    -0.66197     1.42911
  Hartree     5.90547     3.45935     5.30868    -0.21233    -0.24213    -0.43560
  E(xc)    -439.60199  -439.60083  -439.61315     0.04569    -0.00621     0.01624
  Local      20.31735    25.12854    21.39072     1.38281     0.39047     1.03150
  n-local   377.11961   377.11961   377.11961     0.00000     0.00000     0.00000
  augment    17.16243    17.16243    17.16243     0.00000     0.00000     0.00000
  Kinetic   621.97702   621.82659   621.32795    -0.97649     0.23184    -0.69275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67618     8.45488     9.56598    -1.08689    -0.28800     1.34850
  in kB       2.72431     2.65483     3.00371    -0.34128    -0.09043     0.42343
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.48 kB
  total pressure  =      4.27 kB
  Total+kin.     4.084       4.165       4.560      -0.291      -0.084       0.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95524950 eV

  energy  without entropy=     -460.68570527  energy(sigma->0) =     -460.82047738
 
 d Force =-0.4757767E-01[-0.603E-01,-0.348E-01]  d Energy =-0.4755803E-01-0.196E-04
 d Force =-0.1976771E+00[-0.226E+00,-0.170E+00]  d Ewald  =-0.1976806E+00 0.351E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1934


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.955249  see above
  kinetic energy EKIN   =         6.910783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.71 K)
  nose potential ES     =        -7.481553
  nose kinetic   EPS    =         0.205519
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320500 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3781: real time    0.6060
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        803.05        797.66

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.982
     LOOP+:  cpu time    5.9585: real time    6.3659


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5563: real time    1.5565
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7326: real time    1.7728

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3470448E-01  (-0.5205084E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630903 magnetization 

  free energy =  -0.460920545016E+03  energy without entropy=  -0.460651302225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0605: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4132012E-05  (-0.4127395E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0631290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.6715

  free energy =  -0.460920549148E+03  energy without entropy=  -0.460651308337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8282: real time    0.8290
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9565: real time    0.9697

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.4349204E-08  (-0.6614089E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0631290 magnetization 

  free energy =  -0.460920549144E+03  energy without entropy=  -0.460651305075E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.19508  -628.77288  -625.09992    -1.33456    -0.67090     1.42415
  Hartree     5.96853     3.44165     5.39752    -0.20165    -0.21959    -0.45917
  E(xc)    -439.61874  -439.61407  -439.62693     0.04618    -0.00497     0.01779
  Local      20.12493    25.19572    21.16861     1.35780     0.36932     1.10409
  n-local   377.17065   377.17065   377.17065     0.00000     0.00000     0.00000
  augment    17.16465    17.16465    17.16465     0.00000     0.00000     0.00000
  Kinetic   622.02535   621.85346   621.38094    -0.99383     0.21082    -0.74013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72880     8.52769     9.64403    -1.12606    -0.31533     1.34674
  in kB       2.74084     2.67769     3.02822    -0.35358    -0.09901     0.42287
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.42 kB
  total pressure  =      4.24 kB
  Total+kin.     4.055       4.123       4.528      -0.310      -0.096       0.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92054914 eV

  energy  without entropy=     -460.65130508  energy(sigma->0) =     -460.78592711
 
 d Force =-0.3469314E-01[-0.470E-01,-0.224E-01]  d Energy =-0.3470035E-01 0.721E-05
 d Force =-0.1724252E+00[-0.199E+00,-0.146E+00]  d Ewald  =-0.1724276E+00 0.241E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1955


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.920549  see above
  kinetic energy EKIN   =         6.680464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  207.56 K)
  nose potential ES     =        -7.201981
  nose kinetic   EPS    =         0.123285
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318781 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5712
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        802.62        797.81

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.985
     LOOP+:  cpu time    5.9260: real time    6.2836


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1245
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.3712: real time    1.3714
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5474: real time    1.5909

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.2123613E-01  (-0.4837950E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633191 magnetization 

  free energy =  -0.460899313014E+03  energy without entropy=  -0.460630284908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1254: real time    0.1417
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2764: real time    1.2937

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2458634E-05  (-0.2460078E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759

  free energy =  -0.460899315473E+03  energy without entropy=  -0.460630279223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.7930: real time    0.7932
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9171: real time    0.9317

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.1529679E-07  (-0.4926773E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633499 magnetization 

  free energy =  -0.460899315458E+03  energy without entropy=  -0.460630284436E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.09822  -628.82796  -624.99652    -1.34162    -0.68344     1.41772
  Hartree     6.02896     3.41870     5.48113    -0.19092    -0.19782    -0.48052
  E(xc)    -439.63225  -439.62504  -439.63860     0.04662    -0.00374     0.01918
  Local      19.93767    25.28123    20.96714     1.33200     0.35113     1.16861
  n-local   377.21671   377.21671   377.21671     0.00000     0.00000     0.00000
  augment    17.16639    17.16639    17.16639     0.00000     0.00000     0.00000
  Kinetic   622.06492   621.86588   621.42916    -1.00728     0.19118    -0.78351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77268     8.58442     9.71392    -1.16120    -0.34269     1.34148
  in kB       2.75462     2.69550     3.05017    -0.36462    -0.10760     0.42122
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.38 kB
  total pressure  =      4.21 kB
  Total+kin.     4.038       4.091       4.508      -0.328      -0.109       0.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89931546 eV

  energy  without entropy=     -460.63028444  energy(sigma->0) =     -460.76479995
 
 d Force =-0.2122830E-01[-0.332E-01,-0.926E-02]  d Energy =-0.2123369E-01 0.538E-05
 d Force =-0.1451845E+00[-0.171E+00,-0.119E+00]  d Ewald  =-0.1451864E+00 0.183E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.899315  see above
  kinetic energy EKIN   =         6.519154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  202.55 K)
  nose potential ES     =        -6.995897
  nose kinetic   EPS    =         0.058539
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317519 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5616
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        802.11        797.38

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.988
     LOOP+:  cpu time    5.7178: real time    6.0785


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5540: real time    1.5542
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7294: real time    1.7661

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.7403552E-02  (-0.5195025E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634919 magnetization 

  free energy =  -0.460891911921E+03  energy without entropy=  -0.460623003385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0824: real time    1.0826
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2736: real time    1.2879

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4274568E-05  (-0.4255050E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0635068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6139
  0.6139

  free energy =  -0.460891916196E+03  energy without entropy=  -0.460623011767E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8408: real time    0.8409
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9671: real time    0.9847

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2705292E-08  (-0.7746637E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0635068 magnetization 

  free energy =  -0.460891916193E+03  energy without entropy=  -0.460623007017E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2249: real time    0.2250
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.00319  -628.89441  -624.90850    -1.34755    -0.69944     1.40955
  Hartree     6.08708     3.39214     5.55697    -0.18015    -0.17685    -0.49971
  E(xc)    -439.64225  -439.63337  -439.64800     0.04696    -0.00250     0.02044
  Local      19.75687    25.38311    20.78921     1.30535     0.33587     1.22523
  n-local   377.24371   377.24371   377.24371     0.00000     0.00000     0.00000
  augment    17.16761    17.16761    17.16761     0.00000     0.00000     0.00000
  Kinetic   622.09521   621.86377   621.47165    -1.01675     0.17247    -0.82301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79355     8.61108     9.76115    -1.19214    -0.37044     1.33250
  in kB       2.76117     2.70387     3.06500    -0.37433    -0.11632     0.41840
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.35 kB
  total pressure  =      4.20 kB
  Total+kin.     4.028       4.064       4.495      -0.345      -0.122       0.338


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89191619 eV

  energy  without entropy=     -460.62300702  energy(sigma->0) =     -460.75746160
 
 d Force =-0.7398110E-02[-0.191E-01, 0.429E-02]  d Energy =-0.7399265E-02 0.115E-05
 d Force =-0.1165948E+00[-0.142E+00,-0.916E-01]  d Ewald  =-0.1165962E+00 0.134E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.891916  see above
  kinetic energy EKIN   =         6.425992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  199.65 K)
  nose potential ES     =        -6.867287
  nose kinetic   EPS    =         0.016452
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316759 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3738: real time    0.5487
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.89        797.73

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.992
     LOOP+:  cpu time    5.9387: real time    6.2837


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5774: real time    1.5777
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7527: real time    1.7890

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6531868E-02  (-0.5262724E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635874 magnetization 

  free energy =  -0.460898448064E+03  energy without entropy=  -0.460629579394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1098: real time    0.1309
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0788: real time    1.0790
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2813: real time    1.3031

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3333129E-05  (-0.3332132E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  0.7690

  free energy =  -0.460898451397E+03  energy without entropy=  -0.460629576694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8151: real time    0.8154
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9337: real time    0.9563

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.7218659E-08  (-0.5267704E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635943 magnetization 

  free energy =  -0.460898451404E+03  energy without entropy=  -0.460629581207E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.91121  -628.97197  -624.83567    -1.35218    -0.71879     1.39942
  Hartree     6.14133     3.36026     5.62722    -0.16929    -0.15665    -0.51663
  E(xc)    -439.64858  -439.63857  -439.65488     0.04715    -0.00123     0.02159
  Local      19.58555    25.50273    20.63259     1.27787     0.32327     1.27395
  n-local   377.26512   377.26512   377.26512     0.00000     0.00000     0.00000
  augment    17.16826    17.16826    17.16826     0.00000     0.00000     0.00000
  Kinetic   622.11601   621.84787   621.50740    -1.02273     0.15475    -0.85887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80498     8.62220     9.79855    -1.21917    -0.39865     1.31945
  in kB       2.76476     2.70737     3.07674    -0.38282    -0.12518     0.41431
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.34 kB
  total pressure  =      4.19 kB
  Total+kin.     4.030       4.046       4.493      -0.360      -0.136       0.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89845140 eV

  energy  without entropy=     -460.62958121  energy(sigma->0) =     -460.76401631
 
 d Force = 0.6545275E-02[-0.510E-02, 0.182E-01]  d Energy = 0.6535211E-02 0.101E-04
 d Force =-0.8723806E-01[-0.112E+00,-0.626E-01]  d Ewald  =-0.8723895E-01 0.893E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.898451  see above
  kinetic energy EKIN   =         6.400235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  198.85 K)
  nose potential ES     =        -6.818451
  nose kinetic   EPS    =         0.000156
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316512 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5605
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        802.30        797.42

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.995
     LOOP+:  cpu time    5.9482: real time    6.3123


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1201
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.2416: real time    1.2418
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4182: real time    1.4580

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.2030187E-01  (-0.5218916E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636112 magnetization 

  free energy =  -0.460918753269E+03  energy without entropy=  -0.460649838882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1130
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0829: real time    1.0831
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2745: real time    1.2901

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1723717E-05  (-0.1704176E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6342
  0.6342

  free energy =  -0.460918754993E+03  energy without entropy=  -0.460649846047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8211: real time    0.8213
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9435: real time    0.9612

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1504259E-07  (-0.4200627E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636094 magnetization 

  free energy =  -0.460918754978E+03  energy without entropy=  -0.460649841127E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3359: real time    0.3360
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.82327  -629.06025  -624.77771    -1.35541    -0.74138     1.38715
  Hartree     6.19212     3.32505     5.68940    -0.15847    -0.13724    -0.53128
  E(xc)    -439.65126  -439.64024  -439.65895     0.04717     0.00006     0.02265
  Local      19.42437    25.63742    20.49972     1.24964     0.31315     1.31486
  n-local   377.26859   377.26859   377.26859     0.00000     0.00000     0.00000
  augment    17.16831    17.16831    17.16831     0.00000     0.00000     0.00000
  Kinetic   622.12706   621.81850   621.53609    -1.02504     0.13767    -0.89121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79443     8.60588     9.81397    -1.24210    -0.42773     1.30216
  in kB       2.76145     2.70224     3.08158    -0.39002    -0.13431     0.40888
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.34 kB
  total pressure  =      4.19 kB
  Total+kin.     4.039       4.033       4.498      -0.374      -0.151       0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91875498 eV

  energy  without entropy=     -460.64984113  energy(sigma->0) =     -460.78429805
 
 d Force = 0.2030486E-01[ 0.860E-02, 0.320E-01]  d Energy = 0.2030357E-01 0.129E-05
 d Force =-0.5762949E-01[-0.822E-01,-0.331E-01]  d Ewald  =-0.5762982E-01 0.326E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.918755  see above
  kinetic energy EKIN   =         6.441358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  200.13 K)
  nose potential ES     =        -6.850027
  nose kinetic   EPS    =         0.010617
  ---------------------------------------------------
  total energy   ETOTAL =      -461.316807 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5649
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.30        797.62

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-0.999
     LOOP+:  cpu time    5.6192: real time    5.9774


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4836: real time    1.4838
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6594: real time    1.6978

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.3360661E-01  (-0.5476135E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0635642 magnetization 

  free energy =  -0.460952361606E+03  energy without entropy=  -0.460683337207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1203
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0832: real time    1.0835
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2777: real time    1.2961

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3318774E-05  (-0.3303457E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0635573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957

  free energy =  -0.460952364925E+03  energy without entropy=  -0.460683333423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1274: real time    0.1430
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8459: real time    0.8461
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0018: real time    1.0186

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1417129E-07  (-0.5794488E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0635573 magnetization 

  free energy =  -0.460952364939E+03  energy without entropy=  -0.460683338280E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3359: real time    0.3362
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2262: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.74010  -629.15871  -624.73415    -1.35718    -0.76710     1.37259
  Hartree     6.23824     3.28465     5.74600    -0.14767    -0.11862    -0.54370
  E(xc)    -439.65054  -439.63822  -439.65995     0.04701     0.00134     0.02360
  Local      19.27546    25.78840    20.38767     1.22069     0.30518     1.34814
  n-local   377.26466   377.26466   377.26466     0.00000     0.00000     0.00000
  augment    17.16783    17.16783    17.16783     0.00000     0.00000     0.00000
  Kinetic   622.12858   621.77642   621.55743    -1.02406     0.12127    -0.92031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77264     8.57354     9.81799    -1.26121    -0.45795     1.28033
  in kB       2.75460     2.69209     3.08284    -0.39602    -0.14379     0.40202
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.36 kB
  total pressure  =      4.20 kB
  Total+kin.     4.058       4.029       4.513      -0.388      -0.166       0.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95236494 eV

  energy  without entropy=     -460.68333828  energy(sigma->0) =     -460.81785161
 
 d Force = 0.3362365E-01[ 0.217E-01, 0.456E-01]  d Energy = 0.3360996E-01 0.137E-04
 d Force =-0.2827142E-01[-0.530E-01,-0.358E-02]  d Ewald  =-0.2827120E-01-0.225E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.952365  see above
  kinetic energy EKIN   =         6.549135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  203.48 K)
  nose potential ES     =        -6.960998
  nose kinetic   EPS    =         0.046618
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317609 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5985
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        802.38        797.23

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.003
     LOOP+:  cpu time    5.9232: real time    6.3249


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5728: real time    1.5731
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7484: real time    1.7891

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4622844E-01  (-0.5813316E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0634594 magnetization 

  free energy =  -0.460998593367E+03  energy without entropy=  -0.460729390637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0719: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2843

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4085158E-05  (-0.4083191E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0634414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6970
  0.6970

  free energy =  -0.460998597452E+03  energy without entropy=  -0.460729398909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1145
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8286: real time    0.8291
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9573: real time    0.9721

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2044271E-07  (-0.6696012E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0634414 magnetization 

  free energy =  -0.460998597473E+03  energy without entropy=  -0.460729394110E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2942
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.66223  -629.26664  -624.70445    -1.35746    -0.79588     1.35565
  Hartree     6.28034     3.24133     5.79460    -0.13689    -0.10075    -0.55389
  E(xc)    -439.64683  -439.63266  -439.65769     0.04670     0.00257     0.02445
  Local      19.13875    25.95244    20.29843     1.19096     0.29901     1.37390
  n-local   377.25019   377.25019   377.25019     0.00000     0.00000     0.00000
  augment    17.16683    17.16683    17.16683     0.00000     0.00000     0.00000
  Kinetic   622.12069   621.72221   621.57181    -1.01958     0.10534    -0.94632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73624     8.52221     9.80823    -1.27627    -0.48971     1.25379
  in kB       2.74318     2.67597     3.07978    -0.40075    -0.15377     0.39369
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.39 kB
  total pressure  =      4.22 kB
  Total+kin.     4.088       4.033       4.538      -0.400      -0.182       0.283


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99859747 eV

  energy  without entropy=     -460.72939411  energy(sigma->0) =     -460.86399579
 
 d Force = 0.4621567E-01[ 0.339E-01, 0.585E-01]  d Energy = 0.4623253E-01-0.169E-04
 d Force = 0.3583571E-03[-0.248E-01, 0.255E-01]  d Ewald  = 0.3592829E-03-0.926E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.998597  see above
  kinetic energy EKIN   =         6.723533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  208.90 K)
  nose potential ES     =        -7.148700
  nose kinetic   EPS    =         0.104832
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318932 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5740
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        802.66        797.30

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.006
     LOOP+:  cpu time    5.9595: real time    6.3282


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5245: real time    1.5247
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7028: real time    1.7394

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5786627E-01  (-0.5672796E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632960 magnetization 

  free energy =  -0.461056463720E+03  energy without entropy=  -0.460787039005E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2847037E-05  (-0.2814826E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5645
  0.5645

  free energy =  -0.461056466567E+03  energy without entropy=  -0.460787033856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1036
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.8166: real time    0.8168
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9398: real time    0.9490

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.6119080E-08  (-0.5736082E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632702 magnetization 

  free energy =  -0.461056466573E+03  energy without entropy=  -0.460787039330E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.59002  -629.38317  -624.68790    -1.35627    -0.82763     1.33622
  Hartree     6.31744     3.19321     5.83801    -0.12617    -0.08365    -0.56174
  E(xc)    -439.64065  -439.62400  -439.65208     0.04629     0.00374     0.02519
  Local      19.01561    26.13048    20.22844     1.16052     0.29422     1.39212
  n-local   377.22140   377.22140   377.22140     0.00000     0.00000     0.00000
  augment    17.16539    17.16539    17.16539     0.00000     0.00000     0.00000
  Kinetic   622.10397   621.65676   621.57949    -1.01192     0.09009    -0.96945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68164     8.44858     9.78126    -1.28755    -0.52323     1.22234
  in kB       2.72603     2.65285     3.07131    -0.40429    -0.16429     0.38381
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.43 kB
  total pressure  =      4.25 kB
  Total+kin.     4.126       4.043       4.572      -0.412      -0.200       0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05646657 eV

  energy  without entropy=     -460.78703933  energy(sigma->0) =     -460.92175295
 
 d Force = 0.5784352E-01[ 0.450E-01, 0.707E-01]  d Energy = 0.5786910E-01-0.256E-04
 d Force = 0.2777178E-01[ 0.190E-02, 0.536E-01]  d Ewald  = 0.2777284E-01-0.106E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.056467  see above
  kinetic energy EKIN   =         6.964580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  216.39 K)
  nose potential ES     =        -7.408825
  nose kinetic   EPS    =         0.180003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320709 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5611
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        801.33        797.85

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.010
     LOOP+:  cpu time    5.8805: real time    6.2358


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1322
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4184: real time    1.4186
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5941: real time    1.6458

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.6831259E-01  (-0.5684274E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0630850 magnetization 

  free energy =  -0.461124779158E+03  energy without entropy=  -0.460855090150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2835852E-05  (-0.2813867E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0630469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553

  free energy =  -0.461124781994E+03  energy without entropy=  -0.460855098145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1225
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8222: real time    0.8224
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9544: real time    0.9727

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1837043E-07  (-0.5758998E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0630469 magnetization 

  free energy =  -0.461124782012E+03  energy without entropy=  -0.460855093414E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.52367  -629.50722  -624.68369    -1.35365    -0.86225     1.31426
  Hartree     6.35009     3.14293     5.87383    -0.11553    -0.06724    -0.56729
  E(xc)    -439.63256  -439.61281  -439.64321     0.04577     0.00482     0.02583
  Local      18.90564    26.31847    20.17940     1.12937     0.29031     1.40295
  n-local   377.18850   377.18850   377.18850     0.00000     0.00000     0.00000
  augment    17.16353    17.16353    17.16353     0.00000     0.00000     0.00000
  Kinetic   622.07901   621.58082   621.58125    -1.00088     0.07533    -0.98986
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61905     8.36273     9.74812    -1.29492    -0.55904     1.18588
  in kB       2.70638     2.62589     3.06091    -0.40661    -0.17554     0.37236
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.49 kB
  total pressure  =      4.29 kB
  Total+kin.     4.176       4.063       4.617      -0.422      -0.219       0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12478201 eV

  energy  without entropy=     -460.85509341  energy(sigma->0) =     -460.98993771
 
 d Force = 0.6829524E-01[ 0.549E-01, 0.817E-01]  d Energy = 0.6831544E-01-0.202E-04
 d Force = 0.5347519E-01[ 0.266E-01, 0.803E-01]  d Ewald  = 0.5347686E-01-0.167E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.124782  see above
  kinetic energy EKIN   =         7.272089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.94 K)
  nose potential ES     =        -7.735418
  nose kinetic   EPS    =         0.265238
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322874 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.5666
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        800.98        797.42

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.013
     LOOP+:  cpu time    5.7862: real time    6.1753


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1187
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5853: real time    1.5856
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7613: real time    1.8008

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7730110E-01  (-0.6236180E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628217 magnetization 

  free energy =  -0.461202083094E+03  energy without entropy=  -0.460932117233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5554806E-05  (-0.5530082E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6214
  0.6214

  free energy =  -0.461202088649E+03  energy without entropy=  -0.460932114541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8828: real time    0.8830
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0092: real time    1.0249

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5005177E-07  (-0.9754801E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627758 magnetization 

  free energy =  -0.461202088699E+03  energy without entropy=  -0.460932120524E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.46320  -629.63749  -624.69082    -1.34968    -0.89966     1.28974
  Hartree     6.37787     3.08877     5.90459    -0.10507    -0.05143    -0.57048
  E(xc)    -439.62311  -439.59961  -439.63142     0.04517     0.00579     0.02636
  Local      18.80909    26.51684    20.14772     1.09768     0.28663     1.40644
  n-local   377.14253   377.14253   377.14253     0.00000     0.00000     0.00000
  augment    17.16129    17.16129    17.16129     0.00000     0.00000     0.00000
  Kinetic   622.04683   621.49532   621.57783    -0.98669     0.06137    -1.00777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53979     8.25614     9.70022    -1.29859    -0.59731     1.14429
  in kB       2.68149     2.59243     3.04586    -0.40776    -0.18755     0.35931
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.33 kB
  Total+kin.     4.236       4.090       4.672      -0.432      -0.238       0.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20208870 eV

  energy  without entropy=     -460.93212052  energy(sigma->0) =     -461.06710461
 
 d Force = 0.7728942E-01[ 0.631E-01, 0.915E-01]  d Energy = 0.7730669E-01-0.173E-04
 d Force = 0.7694012E-01[ 0.488E-01, 0.105E+00]  d Ewald  = 0.7694218E-01-0.206E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.202089  see above
  kinetic energy EKIN   =         7.645170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.53 K)
  nose potential ES     =        -8.120880
  nose kinetic   EPS    =         0.352427
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325371 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6058
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.51 KBytes
  max/ min on nodes  :        801.45        797.38

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.016
     LOOP+:  cpu time    6.0164: real time    6.4351


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1271
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5816: real time    1.5818
       DOS:  cpu time    0.0024: real time    0.0041
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7590: real time    1.8075

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.8451429E-01  (-0.6562135E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0625205 magnetization 

  free energy =  -0.461286602935E+03  energy without entropy=  -0.461016352086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0585: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5390095E-05  (-0.5364800E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0624662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.6596

  free energy =  -0.461286608325E+03  energy without entropy=  -0.461016361370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    0.8722: real time    0.8724
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9886: real time    1.0187

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6395339E-07  (-0.8710810E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0624662 magnetization 

  free energy =  -0.461286608389E+03  energy without entropy=  -0.461016357320E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.40853  -629.77242  -624.70817    -1.34449    -0.93973     1.26267
  Hartree     6.40125     3.03364     5.92792    -0.09487    -0.03614    -0.57132
  E(xc)    -439.61280  -439.58481  -439.61736     0.04447     0.00668     0.02679
  Local      18.72522    26.72073    20.13475     1.06554     0.28253     1.40275
  n-local   377.08921   377.08921   377.08921     0.00000     0.00000     0.00000
  augment    17.15874    17.15874    17.15874     0.00000     0.00000     0.00000
  Kinetic   622.00853   621.40105   621.57080    -0.96910     0.04816    -1.02336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45012     8.13465     9.64440    -1.29845    -0.63849     1.09753
  in kB       2.65333     2.55428     3.02834    -0.40771    -0.20049     0.34462
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.39 kB
  Total+kin.     4.306       4.125       4.737      -0.442      -0.260       0.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28660839 eV

  energy  without entropy=     -461.01635732  energy(sigma->0) =     -461.15148285
 
 d Force = 0.8452313E-01[ 0.695E-01, 0.996E-01]  d Energy = 0.8451969E-01 0.344E-05
 d Force = 0.9760937E-01[ 0.679E-01, 0.127E+00]  d Ewald  = 0.9761165E-01-0.228E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.286608  see above
  kinetic energy EKIN   =         8.081648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.09 K)
  nose potential ES     =        -8.555994
  nose kinetic   EPS    =         0.432822
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328133 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6050
    FEWALD:  cpu time    0.0234: real time    0.0247

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        801.95        797.38

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.019
     LOOP+:  cpu time    5.9818: real time    6.4380


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1426
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5927: real time    1.5930
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7681: real time    1.8299

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8969302E-01  (-0.7498162E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0621896 magnetization 

  free energy =  -0.461376301342E+03  energy without entropy=  -0.461105790399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0942: real time    1.0944
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2863: real time    1.3064

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.5858108E-05  (-0.5834887E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0621259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720

  free energy =  -0.461376307200E+03  energy without entropy=  -0.461105789029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9616: real time    0.9618
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0902: real time    1.1061

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5766151E-07  (-0.1066738E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0621259 magnetization 

  free energy =  -0.461376307257E+03  energy without entropy=  -0.461105794575E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2948
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.35943  -629.91018  -624.73441    -1.33822    -0.98233     1.23310
  Hartree     6.42028     2.97585     5.94707    -0.08503    -0.02146    -0.56963
  E(xc)    -439.60204  -439.56866  -439.60195     0.04365     0.00755     0.02708
  Local      18.65331    26.92984    20.13589     1.03325     0.27747     1.39181
  n-local   377.03901   377.03901   377.03901     0.00000     0.00000     0.00000
  augment    17.15595    17.15595    17.15595     0.00000     0.00000     0.00000
  Kinetic   621.96584   621.29945   621.56105    -0.94843     0.03620    -1.03682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.36142     8.00978     9.59112    -1.29478    -0.68258     1.04554
  in kB       2.62548     2.51507     3.01161    -0.40656    -0.21433     0.32830
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.46 kB
  Total+kin.     4.391       4.171       4.817      -0.451      -0.282       0.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37630726 eV

  energy  without entropy=     -461.10579457  energy(sigma->0) =     -461.24105092
 
 d Force = 0.8969479E-01[ 0.737E-01, 0.106E+00]  d Energy = 0.8969887E-01-0.408E-05
 d Force = 0.1148989E+00[ 0.835E-01, 0.146E+00]  d Ewald  = 0.1149018E+00-0.293E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1940


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.376307  see above
  kinetic energy EKIN   =         8.577384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.49 K)
  nose potential ES     =        -9.029977
  nose kinetic   EPS    =         0.497760
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331140 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5373
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        802.23        797.03

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.021
     LOOP+:  cpu time    6.1384: real time    6.4889


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5410: real time    1.5412
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7161: real time    1.7558

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.9251750E-01  (-0.7845238E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618348 magnetization 

  free energy =  -0.461468824697E+03  energy without entropy=  -0.461198084287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6694835E-05  (-0.6662152E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0617654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5455
  0.5455

  free energy =  -0.461468831392E+03  energy without entropy=  -0.461198096881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1075
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9226: real time    0.9228
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0456: real time    1.0593

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7824110E-07  (-0.1229600E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0617654 magnetization 

  free energy =  -0.461468831470E+03  energy without entropy=  -0.461198092127E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.31560  -630.04863  -624.76801    -1.33106    -1.02730     1.20113
  Hartree     6.43543     2.91891     5.95931    -0.07568    -0.00725    -0.56554
  E(xc)    -439.59113  -439.55140  -439.58628     0.04272     0.00843     0.02723
  Local      18.59211    27.13813    20.15260     1.00094     0.27064     1.37395
  n-local   376.98319   376.98319   376.98319     0.00000     0.00000     0.00000
  augment    17.15303    17.15303    17.15303     0.00000     0.00000     0.00000
  Kinetic   621.92053   621.19178   621.55037    -0.92441     0.02556    -1.04813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26606     7.87350     9.53270    -1.28750    -0.72991     0.98863
  in kB       2.59554     2.47228     2.99326    -0.40427    -0.22919     0.31043
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.54 kB
  Total+kin.     4.486       4.225       4.906      -0.459      -0.306       0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46883147 eV

  energy  without entropy=     -461.19809213  energy(sigma->0) =     -461.33346180
 
 d Force = 0.9250290E-01[ 0.754E-01, 0.110E+00]  d Energy = 0.9252421E-01-0.213E-04
 d Force = 0.1282112E+00[ 0.948E-01, 0.162E+00]  d Ewald  = 0.1282146E+00-0.342E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.468831  see above
  kinetic energy EKIN   =         9.125517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.52 K)
  nose potential ES     =        -9.530585
  nose kinetic   EPS    =         0.539540
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334360 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3780: real time    0.5683
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        801.84        797.34

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.023
     LOOP+:  cpu time    6.0067: real time    6.3736


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5526: real time    1.5529
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7288: real time    1.7705

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9265204E-01  (-0.7885679E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0614789 magnetization 

  free energy =  -0.461561483432E+03  energy without entropy=  -0.461290577804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0698: real time    1.0700
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2818

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6569981E-05  (-0.6531221E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0614020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531

  free energy =  -0.461561490002E+03  energy without entropy=  -0.461290578520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8951: real time    0.8953
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0200: real time    1.0390

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.7081871E-07  (-0.1160079E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0614020 magnetization 

  free energy =  -0.461561490073E+03  energy without entropy=  -0.461290583670E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2947
    FORHAR:  cpu time    0.2261: real time    0.2261
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.27664  -630.18535  -624.80725    -1.32322    -1.07442     1.16690
  Hartree     6.44697     2.86103     5.96819    -0.06689     0.00648    -0.55913
  E(xc)    -439.58031  -439.53331  -439.57137     0.04169     0.00931     0.02722
  Local      18.54025    27.34481    20.17959     0.96893     0.26137     1.34943
  n-local   376.92197   376.92197   376.92197     0.00000     0.00000     0.00000
  augment    17.15010    17.15010    17.15010     0.00000     0.00000     0.00000
  Kinetic   621.87491   621.07949   621.54052    -0.89742     0.01681    -1.05740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16576     7.72726     9.47025    -1.27691    -0.78046     0.92700
  in kB       2.56404     2.42636     2.97366    -0.40095    -0.24506     0.29108
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.63 kB
  Total+kin.     4.590       4.285       5.004      -0.466      -0.331       0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56149007 eV

  energy  without entropy=     -461.29058367  energy(sigma->0) =     -461.42603687
 
 d Force = 0.9264448E-01[ 0.744E-01, 0.111E+00]  d Energy = 0.9265860E-01-0.141E-04
 d Force = 0.1369960E+00[ 0.101E+00, 0.173E+00]  d Ewald  = 0.1370001E+00-0.408E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.561490  see above
  kinetic energy EKIN   =         9.715659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.86 K)
  nose potential ES     =       -10.044280
  nose kinetic   EPS    =         0.552379
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337732 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5696
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6397.11 KBytes
  max/ min on nodes  :        801.52        797.15

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.024
     LOOP+:  cpu time    6.0016: real time    6.3787


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1229
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5768: real time    1.5771
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7516: real time    1.7953

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.8993903E-01  (-0.8811763E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0611336 magnetization 

  free energy =  -0.461651429030E+03  energy without entropy=  -0.461380426710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0605: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2699

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8460516E-05  (-0.8426391E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0610495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5861
  0.5861

  free energy =  -0.461651437491E+03  energy without entropy=  -0.461380441092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1345: real time    0.1902
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9864: real time    0.9868
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1494: real time    1.2035

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9656424E-07  (-0.1546878E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0610495 magnetization 

  free energy =  -0.461651437588E+03  energy without entropy=  -0.461380436497E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2940
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24213  -630.31764  -624.85021    -1.31493    -1.12346     1.13058
  Hartree     6.45533     2.80617     5.97097    -0.05881     0.01986    -0.55027
  E(xc)    -439.56978  -439.51470  -439.55789     0.04063     0.01007     0.02707
  Local      18.49607    27.54280    20.21805     0.93740     0.24886     1.31830
  n-local   376.86680   376.86680   376.86680     0.00000     0.00000     0.00000
  augment    17.14727    17.14727    17.14727     0.00000     0.00000     0.00000
  Kinetic   621.83137   620.96432   621.53328    -0.86726     0.01023    -1.06443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07344     7.58352     9.41679    -1.26297    -0.83444     0.86125
  in kB       2.53506     2.38122     2.95687    -0.39657    -0.26201     0.27043
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.72 kB
  Total+kin.     4.704       4.353       5.112      -0.473      -0.357       0.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65143759 eV

  energy  without entropy=     -461.38043650  energy(sigma->0) =     -461.51593704
 
 d Force = 0.8995537E-01[ 0.706E-01, 0.109E+00]  d Energy = 0.8994751E-01 0.785E-05
 d Force = 0.1407417E+00[ 0.103E+00, 0.179E+00]  d Ewald  = 0.1407462E+00-0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.651438  see above
  kinetic energy EKIN   =        10.333372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.05 K)
  nose potential ES     =       -10.556495
  nose kinetic   EPS    =         0.533367
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341194 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5651
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6396.13 KBytes
  max/ min on nodes  :        801.29        796.88

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.024
     LOOP+:  cpu time    6.1378: real time    6.5468


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5816: real time    1.5818
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7573: real time    1.7963

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.8424545E-01  (-0.9810906E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0608009 magnetization 

  free energy =  -0.461735682937E+03  energy without entropy=  -0.461464679852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0700: real time    1.0702
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2804

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1014189E-04  (-0.1009697E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0607152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  0.6150

  free energy =  -0.461735693079E+03  energy without entropy=  -0.461464684715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1075
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9889: real time    0.9893
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1129: real time    1.1251

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1215153E-06  (-0.1758542E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0607152 magnetization 

  free energy =  -0.461735693201E+03  energy without entropy=  -0.461464689767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.21164  -630.44259  -624.89482    -1.30643    -1.17411     1.09241
  Hartree     6.46118     2.75244     5.97131    -0.05168     0.03282    -0.53902
  E(xc)    -439.55993  -439.49615  -439.54609     0.03961     0.01056     0.02685
  Local      18.45744    27.73099    20.26236     0.90691     0.23252     1.28089
  n-local   376.81255   376.81255   376.81255     0.00000     0.00000     0.00000
  augment    17.14460    17.14460    17.14460     0.00000     0.00000     0.00000
  Kinetic   621.79293   620.84783   621.53013    -0.83441     0.00650    -1.06929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98564     7.43817     9.36855    -1.24600    -0.89171     0.79184
  in kB       2.50749     2.33558     2.94172    -0.39124    -0.28000     0.24864
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.83 kB
  Total+kin.     4.825       4.425       5.225      -0.478      -0.384       0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73569320 eV

  energy  without entropy=     -461.46468977  energy(sigma->0) =     -461.60019148
 
 d Force = 0.8423497E-01[ 0.635E-01, 0.105E+00]  d Energy = 0.8425561E-01-0.206E-04
 d Force = 0.1390640E+00[ 0.988E-01, 0.179E+00]  d Ewald  = 0.1390691E+00-0.505E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.735693  see above
  kinetic energy EKIN   =        10.959705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.51 K)
  nose potential ES     =       -11.051987
  nose kinetic   EPS    =         0.483240
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344735 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3784: real time    0.5705
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        802.23        798.12

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.024
     LOOP+:  cpu time    6.1256: real time    6.4947


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5005: real time    1.5007
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6757: real time    1.7141

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.7541230E-01  (-0.1011197E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605112 magnetization 

  free energy =  -0.461811105379E+03  energy without entropy=  -0.461540197602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1072: real time    0.1262
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0474: real time    1.0476
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2691

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6030301E-05  (-0.5992368E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0604242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975

  free energy =  -0.461811111409E+03  energy without entropy=  -0.461540210091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1924: real time    0.2299
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9191: real time    0.9194
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1397: real time    1.1767

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6226446E-07  (-0.1090457E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0604242 magnetization 

  free energy =  -0.461811111472E+03  energy without entropy=  -0.461540206408E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0639
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.18477  -630.55713  -624.93891    -1.29797    -1.22600     1.05267
  Hartree     6.46495     2.70455     5.96622    -0.04569     0.04540    -0.52557
  E(xc)    -439.55115  -439.47832  -439.53577     0.03859     0.01071     0.02664
  Local      18.42241    27.90127    20.31367     0.87773     0.21179     1.23762
  n-local   376.77600   376.77600   376.77600     0.00000     0.00000     0.00000
  augment    17.14228    17.14228    17.14228     0.00000     0.00000     0.00000
  Kinetic   621.76256   620.73207   621.53309    -0.79880     0.00589    -1.07150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92079     7.30923     9.34508    -1.22613    -0.95220     0.71986
  in kB       2.48712     2.29509     2.93435    -0.38500    -0.29899     0.22604
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      4.93 kB
  Total+kin.     4.952       4.502       5.346      -0.482      -0.411      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81111147 eV

  energy  without entropy=     -461.54020641  energy(sigma->0) =     -461.67565894
 
 d Force = 0.7541188E-01[ 0.536E-01, 0.972E-01]  d Energy = 0.7541827E-01-0.639E-05
 d Force = 0.1317470E+00[ 0.892E-01, 0.174E+00]  d Ewald  = 0.1317527E+00-0.570E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.811111  see above
  kinetic energy EKIN   =        11.571401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.52 K)
  nose potential ES     =       -11.515307
  nose kinetic   EPS    =         0.406802
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348215 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5924
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        801.95        798.20

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.023
     LOOP+:  cpu time    6.0390: real time    6.4985


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5514: real time    1.5515
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time    1.7267: real time    1.7842

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6361838E-01  (-0.1103539E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0602766 magnetization 

  free energy =  -0.461874729790E+03  energy without entropy=  -0.461604034629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2445: real time    1.2740

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8323322E-05  (-0.8282468E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0601872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5697
  0.5697

  free energy =  -0.461874738114E+03  energy without entropy=  -0.461604038451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9893: real time    0.9896
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1143: real time    1.1309

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.5892889E-07  (-0.1682018E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0601872 magnetization 

  free energy =  -0.461874738173E+03  energy without entropy=  -0.461604042341E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0637
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2952
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16122  -630.65818  -624.98025    -1.28977    -1.27872     1.01169
  Hartree     6.46767     2.66017     5.95988    -0.04097     0.05751    -0.50991
  E(xc)    -439.54397  -439.46195  -439.52652     0.03760     0.01055     0.02650
  Local      18.38840    28.05297    20.36569     0.85035     0.18623     1.18886
  n-local   376.74114   376.74114   376.74114     0.00000     0.00000     0.00000
  augment    17.14037    17.14037    17.14037     0.00000     0.00000     0.00000
  Kinetic   621.74318   620.61908   621.54355    -0.76102     0.00913    -1.07093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86409     7.18211     9.33236    -1.20381    -1.01530     0.64621
  in kB       2.46932     2.25518     2.93036    -0.37799    -0.31880     0.20291
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.49 kB
  total pressure  =      5.04 kB
  Total+kin.     5.075       4.574       5.464      -0.485      -0.438      -0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.87473817 eV

  energy  without entropy=     -461.60404234  energy(sigma->0) =     -461.73939026
 
 d Force = 0.6361536E-01[ 0.407E-01, 0.866E-01]  d Energy = 0.6362670E-01-0.113E-04
 d Force = 0.1188417E+00[ 0.741E-01, 0.164E+00]  d Ewald  = 0.1188478E+00-0.613E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.874738  see above
  kinetic energy EKIN   =        12.141813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.24 K)
  nose potential ES     =       -11.931377
  nose kinetic   EPS    =         0.312782
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351520 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3784: real time    0.5564
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        801.80        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.021
     LOOP+:  cpu time    6.0751: real time    6.4579


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5533: real time    1.5535
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7297: real time    1.7669

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4901938E-01  (-0.1244145E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0600987 magnetization 

  free energy =  -0.461923757492E+03  energy without entropy=  -0.461653375455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1257
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0352: real time    1.0355
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2292: real time    1.2565

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1169554E-04  (-0.1166815E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0600213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.461923769187E+03  energy without entropy=  -0.461653392166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1120
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0324: real time    1.0326
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1571: real time    1.1724

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1408494E-06  (-0.1991733E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0600213 magnetization 

  free energy =  -0.461923769328E+03  energy without entropy=  -0.461653389559E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0613
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3330: real time    0.3334
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.14082  -630.74278  -625.01675    -1.28203    -1.33177     0.96981
  Hartree     6.46931     2.62418     5.94916    -0.03761     0.06920    -0.49234
  E(xc)    -439.53900  -439.44795  -439.51811     0.03658     0.01014     0.02639
  Local      18.35410    28.17796    20.41998     0.82498     0.15536     1.13530
  n-local   376.71487   376.71487   376.71487     0.00000     0.00000     0.00000
  augment    17.13903    17.13903    17.13903     0.00000     0.00000     0.00000
  Kinetic   621.73750   620.51089   621.56268    -0.72116     0.01655    -1.06710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.82349     7.06471     9.33936    -1.17925    -1.08052     0.57204
  in kB       2.45657     2.21831     2.93256    -0.37028    -0.33928     0.17962
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.60 kB
  total pressure  =      5.14 kB
  Total+kin.     5.190       4.640       5.577      -0.486      -0.464      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92376933 eV

  energy  without entropy=     -461.65338956  energy(sigma->0) =     -461.78857944
 
 d Force = 0.4907686E-01[ 0.252E-01, 0.729E-01]  d Energy = 0.4903116E-01 0.457E-04
 d Force = 0.1006977E+00[ 0.539E-01, 0.147E+00]  d Ewald  = 0.1007047E+00-0.699E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.923769  see above
  kinetic energy EKIN   =        12.642510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.80 K)
  nose potential ES     =       -12.286142
  nose kinetic   EPS    =         0.212985
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354416 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5759
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        802.11        797.27

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
     LOOP+:  cpu time    6.1050: real time    6.4805


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.5219: real time    1.5221
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6975: real time    1.7376

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3225587E-01  (-0.1301898E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0599939 magnetization 

  free energy =  -0.461956025060E+03  energy without entropy=  -0.461686065042E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8218038E-05  (-0.8184118E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0599233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6691
  0.6691

  free energy =  -0.461956033278E+03  energy without entropy=  -0.461686072092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0183: real time    1.0184
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1427: real time    1.1600

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6319578E-07  (-0.1562579E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0599233 magnetization 

  free energy =  -0.461956033341E+03  energy without entropy=  -0.461686074893E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.12359  -630.80831  -625.04648    -1.27490    -1.38460     0.92738
  Hartree     6.47107     2.59389     5.93831    -0.03582     0.08036    -0.47310
  E(xc)    -439.53685  -439.43726  -439.51074     0.03551     0.00954     0.02624
  Local      18.31700    28.27643    20.47069     0.80222     0.11902     1.07773
  n-local   376.70817   376.70817   376.70817     0.00000     0.00000     0.00000
  augment    17.13824    17.13824    17.13824     0.00000     0.00000     0.00000
  Kinetic   621.74786   620.40968   621.59083    -0.67992     0.02866    -1.05992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.81040     6.96934     9.37753    -1.15291    -1.14703     0.49833
  in kB       2.45246     2.18837     2.94454    -0.36201    -0.36017     0.15648
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.70 kB
  total pressure  =      5.22 kB
  Total+kin.     5.294       4.696       5.682      -0.485      -0.489      -0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.95603334 eV

  energy  without entropy=     -461.68607489  energy(sigma->0) =     -461.82105412
 
 d Force = 0.3223935E-01[ 0.756E-02, 0.569E-01]  d Energy = 0.3226401E-01-0.247E-04
 d Force = 0.7802097E-01[ 0.296E-01, 0.126E+00]  d Ewald  = 0.7802864E-01-0.767E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.956033  see above
  kinetic energy EKIN   =        13.045708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.32 K)
  nose potential ES     =       -12.567272
  nose kinetic   EPS    =         0.120757
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356840 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.5561
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        802.23        797.70

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.016
     LOOP+:  cpu time    6.0732: real time    6.4323


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5032: real time    1.5034
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6787: real time    1.7172

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1378616E-01  (-0.1381507E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0599600 magnetization 

  free energy =  -0.461969819442E+03  energy without entropy=  -0.461700369317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0465: real time    1.0468
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2226: real time    1.2535

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7039983E-05  (-0.7001526E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0599003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167

  free energy =  -0.461969826482E+03  energy without entropy=  -0.461700381718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0283
     EDDAV:  cpu time    0.9333: real time    0.9340
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0668: real time    1.0835

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.4317599E-07  (-0.1499722E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0599003 magnetization 

  free energy =  -0.461969826525E+03  energy without entropy=  -0.461700379369E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.10976  -630.85262  -625.06787    -1.26846    -1.43665     0.88476
  Hartree     6.47256     2.57441     5.92328    -0.03571     0.09098    -0.45226
  E(xc)    -439.53793  -439.43076  -439.50525     0.03427     0.00871     0.02605
  Local      18.27660    28.34086    20.52117     0.78230     0.07722     1.01664
  n-local   376.72068   376.72068   376.72068     0.00000     0.00000     0.00000
  augment    17.13805    17.13805    17.13805     0.00000     0.00000     0.00000
  Kinetic   621.77623   620.31728   621.62760    -0.63758     0.04557    -1.04876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.82494     6.89641     9.44617    -1.12518    -1.21418     0.42643
  in kB       2.45703     2.16547     2.96609    -0.35330    -0.38125     0.13390
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.77 kB
  total pressure  =      5.30 kB
  Total+kin.     5.381       4.739       5.773      -0.481      -0.512      -0.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.96982653 eV

  energy  without entropy=     -461.70037937  energy(sigma->0) =     -461.83510295
 
 d Force = 0.1378670E-01[-0.113E-01, 0.389E-01]  d Energy = 0.1379318E-01-0.649E-05
 d Force = 0.5186681E-01[ 0.231E-02, 0.101E+00]  d Ewald  = 0.5187474E-01-0.793E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.969827  see above
  kinetic energy EKIN   =        13.327226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.07 K)
  nose potential ES     =       -12.764843
  nose kinetic   EPS    =         0.048927
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358516 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.6010
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        801.68        797.54

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.013
     LOOP+:  cpu time    5.9613: real time    6.3807


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1219
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4823: real time    1.4825
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6579: real time    1.6999

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.5518294E-02  (-0.1312829E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0599852 magnetization 

  free energy =  -0.461964308189E+03  energy without entropy=  -0.461695443107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7191330E-05  (-0.7188137E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0599447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126

  free energy =  -0.461964315380E+03  energy without entropy=  -0.461695454330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    0.9823: real time    0.9825
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1098: real time    1.1313

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4867024E-07  (-0.1453582E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0599447 magnetization 

  free energy =  -0.461964315429E+03  energy without entropy=  -0.461695454290E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2941
    FORHAR:  cpu time    0.2259: real time    0.2263
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.09980  -630.87424  -625.07981    -1.26276    -1.48730     0.84226
  Hartree     6.47511     2.56178     5.90869    -0.03726     0.10087    -0.43025
  E(xc)    -439.54234  -439.42910  -439.50309     0.03288     0.00753     0.02576
  Local      18.23086    28.37404    20.56630     0.76557     0.03043     0.95312
  n-local   376.74441   376.74441   376.74441     0.00000     0.00000     0.00000
  augment    17.13842    17.13842    17.13842     0.00000     0.00000     0.00000
  Kinetic   621.82398   620.23541   621.67181    -0.59516     0.06737    -1.03358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.85914     6.83921     9.53525    -1.09673    -1.28110     0.35732
  in kB       2.46777     2.14751     2.99406    -0.34437    -0.40226     0.11220
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.81 kB
  total pressure  =      5.35 kB
  Total+kin.     5.444       4.762       5.843      -0.476      -0.532      -0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.96431543 eV

  energy  without entropy=     -461.69545429  energy(sigma->0) =     -461.82988486
 
 d Force =-0.5556790E-02[-0.310E-01, 0.199E-01]  d Energy =-0.5511097E-02-0.457E-04
 d Force = 0.2359405E-01[-0.266E-01, 0.738E-01]  d Ewald  = 0.2360266E-01-0.861E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.964315  see above
  kinetic energy EKIN   =        13.469270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.48 K)
  nose potential ES     =       -12.871928
  nose kinetic   EPS    =         0.007616
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359358 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3779: real time    0.5973
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        801.80        796.91

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
     LOOP+:  cpu time    6.0015: real time    6.4033


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5726: real time    1.5729
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7478: real time    1.7834

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2497964E-01  (-0.1299517E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0600849 magnetization 

  free energy =  -0.461939335739E+03  energy without entropy=  -0.461671107426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1061: real time    0.1270
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0579: real time    1.0582
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2801

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8332747E-05  (-0.8317425E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0600689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686

  free energy =  -0.461939344071E+03  energy without entropy=  -0.461671122637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1147
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9846: real time    0.9848
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1116: real time    1.1273

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5017546E-07  (-0.1641144E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0600689 magnetization 

  free energy =  -0.461939344122E+03  energy without entropy=  -0.461671121076E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.09437  -630.87251  -625.08174    -1.25774    -1.53596     0.80018
  Hartree     6.47754     2.56105     5.89009    -0.04057     0.11004    -0.40737
  E(xc)    -439.54972  -439.43237  -439.50573     0.03135     0.00599     0.02529
  Local      18.18099    28.36993    20.61098     0.75216    -0.02077     0.88794
  n-local   376.78322   376.78322   376.78322     0.00000     0.00000     0.00000
  augment    17.13944    17.13944    17.13944     0.00000     0.00000     0.00000
  Kinetic   621.89138   620.16555   621.72225    -0.55290     0.09373    -1.01397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91699     6.80281     9.64701    -1.06771    -1.34697     0.29207
  in kB       2.48593     2.13608     3.02916    -0.33526    -0.42295     0.09171
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.83 kB
  total pressure  =      5.38 kB
  Total+kin.     5.480       4.764       5.889      -0.467      -0.550      -0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.93934412 eV

  energy  without entropy=     -461.67112108  energy(sigma->0) =     -461.80523260
 
 d Force =-0.2497828E-01[-0.504E-01, 0.410E-03]  d Energy =-0.2497131E-01-0.697E-05
 d Force =-0.5237429E-02[-0.555E-01, 0.450E-01]  d Ewald  =-0.5228657E-02-0.877E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.939344  see above
  kinetic energy EKIN   =        13.462759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.28 K)
  nose potential ES     =       -12.885033
  nose kinetic   EPS    =         0.002410
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359208 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3789: real time    0.5774
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        801.45        796.72

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
     LOOP+:  cpu time    6.1094: real time    6.4835


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6052: real time    1.6055
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7811: real time    1.8194

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4351667E-01  (-0.1288745E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0602698 magnetization 

  free energy =  -0.461895827406E+03  energy without entropy=  -0.461628265855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1345: real time    0.2000
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2879: real time    1.3547

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1229541E-04  (-0.1229533E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0602672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7195
  0.7195

  free energy =  -0.461895839702E+03  energy without entropy=  -0.461628284695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1109
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0059: real time    1.0066
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1314: real time    1.1462

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1029493E-06  (-0.2125202E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0602672 magnetization 

  free energy =  -0.461895839804E+03  energy without entropy=  -0.461628282998E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0660
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.09431  -630.84763  -625.07370    -1.25330    -1.58206     0.75874
  Hartree     6.48105     2.56712     5.87214    -0.04558     0.11830    -0.38382
  E(xc)    -439.55952  -439.44016  -439.51416     0.02976     0.00414     0.02461
  Local      18.12617    28.33404    20.65113     0.74231    -0.07549     0.82189
  n-local   376.83953   376.83953   376.83953     0.00000     0.00000     0.00000
  augment    17.14106    17.14106    17.14106     0.00000     0.00000     0.00000
  Kinetic   621.97815   620.10884   621.77633    -0.51181     0.12435    -0.99004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.00064     6.79132     9.78085    -1.03861    -1.41076     0.23137
  in kB       2.51220     2.13247     3.07118    -0.32612    -0.44298     0.07265
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.81 kB
  total pressure  =      5.38 kB
  Total+kin.     5.490       4.746       5.911      -0.456      -0.565      -0.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89583980 eV

  energy  without entropy=     -461.62828300  energy(sigma->0) =     -461.76206140
 
 d Force =-0.4350497E-01[-0.686E-01,-0.184E-01]  d Energy =-0.4350432E-01-0.656E-06
 d Force =-0.3298405E-01[-0.827E-01, 0.168E-01]  d Ewald  =-0.3297528E-01-0.877E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.895840  see above
  kinetic energy EKIN   =        13.308715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.49 K)
  nose potential ES     =       -12.804318
  nose kinetic   EPS    =         0.033331
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358112 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5580
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6395.47 KBytes
  max/ min on nodes  :        801.45        797.19

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
     LOOP+:  cpu time    6.1850: real time    6.5923


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1186
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5184: real time    1.5187
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6940: real time    1.7320

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.6030687E-01  (-0.1112099E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0605161 magnetization 

  free energy =  -0.461835532828E+03  energy without entropy=  -0.461568645371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0471: real time    1.0473
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2346: real time    1.2524

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8514198E-05  (-0.8498511E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0605343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.461835541342E+03  energy without entropy=  -0.461568655724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1491: real time    0.1847
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9951: real time    0.9953
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1725: real time    1.2082

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4899630E-07  (-0.1656124E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0605343 magnetization 

  free energy =  -0.461835541391E+03  energy without entropy=  -0.461568656520E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2937: real time    0.2938
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.10060  -630.80065  -625.05635    -1.24929    -1.62506     0.71808
  Hartree     6.48376     2.58485     5.84983    -0.05223     0.12567    -0.35993
  E(xc)    -439.57118  -439.45165  -439.52822     0.02816     0.00212     0.02373
  Local      18.06935    28.26248    20.69310     0.73595    -0.13286     0.75568
  n-local   376.90506   376.90506   376.90506     0.00000     0.00000     0.00000
  augment    17.14325    17.14325    17.14325     0.00000     0.00000     0.00000
  Kinetic   622.08260   620.06545   621.83215    -0.47224     0.15859    -0.96141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10074     6.79730     9.92733    -1.00964    -1.47154     0.17614
  in kB       2.54363     2.13435     3.11718    -0.31703    -0.46206     0.05531
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.76 kB
  total pressure  =      5.36 kB
  Total+kin.     5.471       4.706       5.908      -0.443      -0.577      -0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83554139 eV

  energy  without entropy=     -461.56865652  energy(sigma->0) =     -461.70209896
 
 d Force =-0.6027817E-01[-0.847E-01,-0.358E-01]  d Energy =-0.6029841E-01 0.202E-04
 d Force =-0.5804539E-01[-0.107E+00,-0.936E-02]  d Ewald  =-0.5803637E-01-0.902E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.835541  see above
  kinetic energy EKIN   =        13.018069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.46 K)
  nose potential ES     =       -12.633574
  nose kinetic   EPS    =         0.094895
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356151 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5853
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6396.29 KBytes
  max/ min on nodes  :        801.25        796.91

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
     LOOP+:  cpu time    6.0853: real time    6.4989


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5340: real time    1.5344
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7101: real time    1.7511

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.7450854E-01  (-0.1035708E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608181 magnetization 

  free energy =  -0.461761032802E+03  energy without entropy=  -0.461494800785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0558: real time    1.0560
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2641

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9528517E-05  (-0.9506639E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.461761042330E+03  energy without entropy=  -0.461494814491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9951: real time    0.9955
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1218: real time    1.1364

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5113725E-07  (-0.1881162E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608563 magnetization 

  free energy =  -0.461761042382E+03  energy without entropy=  -0.461494813175E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.11429  -630.73341  -625.03089    -1.24549    -1.66455     0.67832
  Hartree     6.48687     2.60848     5.82759    -0.06035     0.13197    -0.33613
  E(xc)    -439.58440  -439.46591  -439.54655     0.02665     0.00003     0.02271
  Local      18.01076    28.16323    20.73372     0.73310    -0.19157     0.69032
  n-local   376.98917   376.98917   376.98917     0.00000     0.00000     0.00000
  augment    17.14588    17.14588    17.14588     0.00000     0.00000     0.00000
  Kinetic   622.20273   620.03505   621.88695    -0.43500     0.19560    -0.92852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22523     6.83100    10.09438    -0.98110    -1.52852     0.12670
  in kB       2.58272     2.14493     3.16963    -0.30806    -0.47995     0.03978
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.69 kB
  total pressure  =      5.32 kB
  Total+kin.     5.429       4.651       5.884      -0.429      -0.586      -0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76104238 eV

  energy  without entropy=     -461.49481317  energy(sigma->0) =     -461.62792778
 
 d Force =-0.7452504E-01[-0.981E-01,-0.509E-01]  d Energy =-0.7449901E-01-0.260E-04
 d Force =-0.7902018E-01[-0.126E+00,-0.319E-01]  d Ewald  =-0.7901124E-01-0.894E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.761042  see above
  kinetic energy EKIN   =        12.610213
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.79 K)
  nose potential ES     =       -12.379953
  nose kinetic   EPS    =         0.177227
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353555 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5580
    FEWALD:  cpu time    0.0238: real time    0.0245

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        802.54        797.62

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.993
     LOOP+:  cpu time    6.0700: real time    6.4310


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4630: real time    1.4633
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6379: real time    1.6774

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.8563499E-01  (-0.1029800E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0611700 magnetization 

  free energy =  -0.461675407345E+03  energy without entropy=  -0.461409795887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0614: real time    1.0616
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5480156E-05  (-0.5486710E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0612282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  0.7617

  free energy =  -0.461675412825E+03  energy without entropy=  -0.461409799761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1164
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8962: real time    0.8964
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0255: real time    1.0419

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.2368233E-07  (-0.1128688E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0612282 magnetization 

  free energy =  -0.461675412801E+03  energy without entropy=  -0.461409801613E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3336: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.13641  -630.64840  -624.99899    -1.24171    -1.70015     0.63949
  Hartree     6.48844     2.64163     5.80088    -0.06984     0.13710    -0.31260
  E(xc)    -439.59903  -439.48211  -439.56698     0.02527    -0.00210     0.02159
  Local      17.95444    28.03517    20.77929     0.73353    -0.25030     0.62629
  n-local   377.08972   377.08972   377.08972     0.00000     0.00000     0.00000
  augment    17.14890    17.14890    17.14890     0.00000     0.00000     0.00000
  Kinetic   622.33543   620.01679   621.93863    -0.40030     0.23444    -0.89134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37001     6.89021    10.27997    -0.95304    -1.58102     0.08344
  in kB       2.62818     2.16352     3.22790    -0.29926    -0.49644     0.02620
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.59 kB
  total pressure  =      5.27 kB
  Total+kin.     5.369       4.584       5.845      -0.412      -0.592      -0.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67541280 eV

  energy  without entropy=     -461.40980161  energy(sigma->0) =     -461.54260721
 
 d Force =-0.8565600E-01[-0.108E+00,-0.631E-01]  d Energy =-0.8562958E-01-0.264E-04
 d Force =-0.9479825E-01[-0.140E+00,-0.496E-01]  d Ewald  =-0.9478940E-01-0.885E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.675413  see above
  kinetic energy EKIN   =        12.110505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.27 K)
  nose potential ES     =       -12.053494
  nose kinetic   EPS    =         0.267929
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350473 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5696
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        802.07        797.77

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
     LOOP+:  cpu time    5.8958: real time    6.2694


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5337: real time    1.5340
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7095: real time    1.7479

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.9332282E-01  (-0.8268935E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0615699 magnetization 

  free energy =  -0.461582090008E+03  energy without entropy=  -0.461317041258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0588: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6773138E-05  (-0.6745385E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0616413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5920
  0.5920

  free energy =  -0.461582096781E+03  energy without entropy=  -0.461317048583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8887: real time    0.8889
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0162: real time    1.0324

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.6607024E-08  (-0.1309569E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0616413 magnetization 

  free energy =  -0.461582096775E+03  energy without entropy=  -0.461317047133E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16794  -630.54858  -624.96266    -1.23772    -1.73162     0.60160
  Hartree     6.48886     2.67874     5.77302    -0.08040     0.14101    -0.28953
  E(xc)    -439.61502  -439.49983  -439.58732     0.02407    -0.00426     0.02042
  Local      17.90215    27.88743    20.82794     0.73702    -0.30782     0.56427
  n-local   377.18581   377.18581   377.18581     0.00000     0.00000     0.00000
  augment    17.15226    17.15226    17.15226     0.00000     0.00000     0.00000
  Kinetic   622.47736   620.00917   621.98482    -0.36879     0.27419    -0.85069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51199     6.95352    10.46239    -0.92583    -1.62850     0.04607
  in kB       2.67276     2.18340     3.28518    -0.29071    -0.51135     0.01447
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.48 kB
  total pressure  =      5.19 kB
  Total+kin.     5.289       4.504       5.788      -0.395      -0.596      -0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58209677 eV

  energy  without entropy=     -461.31704713  energy(sigma->0) =     -461.44957195
 
 d Force =-0.9330473E-01[-0.115E+00,-0.719E-01]  d Energy =-0.9331603E-01 0.113E-04
 d Force =-0.1046325E+00[-0.148E+00,-0.617E-01]  d Ewald  =-0.1046242E+00-0.834E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.582097  see above
  kinetic energy EKIN   =        11.547298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.77 K)
  nose potential ES     =       -11.666504
  nose kinetic   EPS    =         0.354240
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347062 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5733
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        801.76        797.38

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time    5.9566: real time    6.3355


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5099: real time    1.5101
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6859: real time    1.7251

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.9733088E-01  (-0.7113248E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0620005 magnetization 

  free energy =  -0.461484765897E+03  energy without entropy=  -0.461220207570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1051
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2682

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6851212E-05  (-0.6840491E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0620759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.461484772748E+03  energy without entropy=  -0.461220210562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1108
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9302: real time    0.9304
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0587: real time    1.0706

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2146226E-07  (-0.1375233E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0620759 magnetization 

  free energy =  -0.461484772727E+03  energy without entropy=  -0.461220212891E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.20975  -630.43718  -624.92410    -1.23337    -1.75881     0.56462
  Hartree     6.48640     2.72239     5.74019    -0.09191     0.14368    -0.26704
  E(xc)    -439.63198  -439.51889  -439.60588     0.02301    -0.00640     0.01920
  Local      17.85791    27.72079    20.88542     0.74341    -0.36297     0.50454
  n-local   377.28217   377.28217   377.28217     0.00000     0.00000     0.00000
  augment    17.15581    17.15581    17.15581     0.00000     0.00000     0.00000
  Kinetic   622.62466   620.01042   622.02359    -0.34073     0.31393    -0.80679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65372     7.02402    10.64570    -0.89958    -1.67055     0.01453
  in kB       2.71726     2.20554     3.34274    -0.28247    -0.52455     0.00456
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      5.11 kB
  Total+kin.     5.197       4.417       5.722      -0.377      -0.598      -0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48477273 eV

  energy  without entropy=     -461.22021289  energy(sigma->0) =     -461.35249281
 
 d Force =-0.9732976E-01[-0.117E+00,-0.773E-01]  d Energy =-0.9732405E-01-0.571E-05
 d Force =-0.1081551E+00[-0.149E+00,-0.676E-01]  d Ewald  =-0.1081476E+00-0.751E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.484773  see above
  kinetic energy EKIN   =        10.949084
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.18 K)
  nose potential ES     =       -11.232859
  nose kinetic   EPS    =         0.425000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343547 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3774: real time    0.5507
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        801.91        798.24

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time    5.9876: real time    6.3272


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4145: real time    1.4150
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5900: real time    1.6325

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.9774904E-01  (-0.6685091E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0624363 magnetization 

  free energy =  -0.461387023708E+03  energy without entropy=  -0.461122867021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0584: real time    1.0585
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2645

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4359445E-05  (-0.4382144E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0625164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998

  free energy =  -0.461387028068E+03  energy without entropy=  -0.461122872116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1173
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    0.8385: real time    0.8391
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9666: real time    0.9851

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2842216E-07  (-0.8415307E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0625164 magnetization 

  free energy =  -0.461387028039E+03  energy without entropy=  -0.461122870609E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0606
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2933: real time    0.2936
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26259  -630.31751  -624.88559    -1.22851    -1.78165     0.52850
  Hartree     6.48110     2.76799     5.70485    -0.10413     0.14509    -0.24541
  E(xc)    -439.64912  -439.53911  -439.62179     0.02209    -0.00848     0.01795
  Local      17.82382    27.54356    20.95095     0.75247    -0.41471     0.44760
  n-local   377.38355   377.38355   377.38355     0.00000     0.00000     0.00000
  augment    17.15940    17.15940    17.15940     0.00000     0.00000     0.00000
  Kinetic   622.77394   620.01873   622.05273    -0.31641     0.35284    -0.76040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79860     7.10512    10.83260    -0.87449    -1.70693    -0.01176
  in kB       2.76276     2.23100     3.40143    -0.27459    -0.53597    -0.00369
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.03 kB
  Total+kin.     5.100       4.330       5.654      -0.359      -0.598      -0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38702804 eV

  energy  without entropy=     -461.12287061  energy(sigma->0) =     -461.25494932
 
 d Force =-0.9774653E-01[-0.117E+00,-0.789E-01]  d Energy =-0.9774469E-01-0.184E-05
 d Force =-0.1053467E+00[-0.143E+00,-0.672E-01]  d Ewald  =-0.1053396E+00-0.711E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.387028  see above
  kinetic energy EKIN   =        10.342224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.33 K)
  nose potential ES     =       -10.767306
  nose kinetic   EPS    =         0.472074
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340037 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5518
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.34 KBytes
  max/ min on nodes  :        802.23        798.40

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.982
     LOOP+:  cpu time    5.7815: real time    6.1448


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4882: real time    1.4884
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6639: real time    1.6997

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.9468393E-01  (-0.6940935E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628588 magnetization 

  free energy =  -0.461292344137E+03  energy without entropy=  -0.461028494236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0932: real time    1.0934
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2833: real time    1.3019

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.5472693E-05  (-0.5438170E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0629388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142

  free energy =  -0.461292349610E+03  energy without entropy=  -0.461028495319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9498: real time    0.9500
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0694: real time    1.0909

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.7020390E-08  (-0.1060420E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0629388 magnetization 

  free energy =  -0.461292349603E+03  energy without entropy=  -0.461028497298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2951
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.32703  -630.19284  -624.84935    -1.22305    -1.80017     0.49320
  Hartree     6.47151     2.81736     5.66385    -0.11690     0.14521    -0.22464
  E(xc)    -439.66534  -439.55995  -439.63488     0.02126    -0.01052     0.01666
  Local      17.80323    27.35723    21.02959     0.76391    -0.46211     0.39344
  n-local   377.48046   377.48046   377.48046     0.00000     0.00000     0.00000
  augment    17.16283    17.16283    17.16283     0.00000     0.00000     0.00000
  Kinetic   622.92182   620.03205   622.07032    -0.29585     0.39012    -0.71178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93599     7.18565    11.01133    -0.85063    -1.73747    -0.03313
  in kB       2.80590     2.25629     3.45755    -0.26710    -0.54556    -0.01040
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.94 kB
  Total+kin.     5.001       4.244       5.584      -0.341      -0.597      -0.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29234960 eV

  energy  without entropy=     -461.02849730  energy(sigma->0) =     -461.16042345
 
 d Force =-0.9469948E-01[-0.112E+00,-0.772E-01]  d Energy =-0.9467844E-01-0.210E-04
 d Force =-0.9647615E-01[-0.132E+00,-0.607E-01]  d Ewald  =-0.9646996E-01-0.620E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2216


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.292350  see above
  kinetic energy EKIN   =         9.749440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.91 K)
  nose potential ES     =       -10.284813
  nose kinetic   EPS    =         0.491075
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336647 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3775: real time    0.5711
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        802.46        798.09

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.981
     LOOP+:  cpu time    5.9998: real time    6.3961


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1237
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5909: real time    1.5911
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7664: real time    1.8106

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.8846821E-01  (-0.7317687E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0632451 magnetization 

  free energy =  -0.461203881402E+03  energy without entropy=  -0.460940229840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0560: real time    1.0562
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2431: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7620100E-05  (-0.7665594E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  0.7507

  free energy =  -0.461203889022E+03  energy without entropy=  -0.460940236964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1111
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    0.9176: real time    0.9181
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0584

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2530942E-07  (-0.1257705E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633242 magnetization 

  free energy =  -0.461203889048E+03  energy without entropy=  -0.460940235830E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.40350  -630.06626  -624.81744    -1.21695    -1.81448     0.45865
  Hartree     6.45776     2.86599     5.61983    -0.12990     0.14409    -0.20476
  E(xc)    -439.67945  -439.58046  -439.64541     0.02052    -0.01250     0.01537
  Local      17.79769    27.16970    21.12025     0.77731    -0.50443     0.34215
  n-local   377.56173   377.56173   377.56173     0.00000     0.00000     0.00000
  augment    17.16596    17.16596    17.16596     0.00000     0.00000     0.00000
  Kinetic   623.06532   620.04860   622.07462    -0.27932     0.42525    -0.66182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05402     7.25378    11.16805    -0.82835    -1.76208    -0.05040
  in kB       2.84296     2.27768     3.50676    -0.26010    -0.55329    -0.01583
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.86 kB
  Total+kin.     4.901       4.159       5.512      -0.324      -0.594      -0.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20388905 eV

  energy  without entropy=     -460.94023583  energy(sigma->0) =     -461.07206244
 
 d Force =-0.8846943E-01[-0.105E+00,-0.721E-01]  d Energy =-0.8846056E-01-0.888E-05
 d Force =-0.8202937E-01[-0.115E+00,-0.486E-01]  d Ewald  =-0.8202344E-01-0.592E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.203889  see above
  kinetic energy EKIN   =         9.189062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.50 K)
  nose potential ES     =        -9.800006
  nose kinetic   EPS    =         0.481426
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333408 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5627
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        802.38        797.85

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.980
     LOOP+:  cpu time    6.0395: real time    6.4106


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1224
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5854: real time    1.5859
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7615: real time    1.8034

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7952619E-01  (-0.6474776E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0635881 magnetization 

  free energy =  -0.461124362831E+03  energy without entropy=  -0.460860801763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8034233E-05  (-0.8017722E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0636617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.6333

  free energy =  -0.461124370865E+03  energy without entropy=  -0.460860805868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8955: real time    0.8957
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0252: real time    1.0416

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3383320E-08  (-0.1385577E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0636617 magnetization 

  free energy =  -0.461124370869E+03  energy without entropy=  -0.460860808505E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.49224  -629.94061  -624.79170    -1.21025    -1.82475     0.42483
  Hartree     6.43833     2.91646     5.56908    -0.14308     0.14158    -0.18582
  E(xc)    -439.69065  -439.59957  -439.65390     0.01982    -0.01441     0.01407
  Local      17.81027    26.98105    21.22818     0.79244    -0.54081     0.29367
  n-local   377.63459   377.63459   377.63459     0.00000     0.00000     0.00000
  augment    17.16869    17.16869    17.16869     0.00000     0.00000     0.00000
  Kinetic   623.20175   620.06664   622.06425    -0.26651     0.45772    -0.61068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.15925     7.31575    11.30769    -0.80758    -1.78067    -0.06393
  in kB       2.87600     2.29714     3.55061    -0.25358    -0.55913    -0.02007
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.78 kB
  Total+kin.     4.805       4.080       5.444      -0.307      -0.591      -0.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12437087 eV

  energy  without entropy=     -460.86080850  energy(sigma->0) =     -460.99258969
 
 d Force =-0.7952522E-01[-0.948E-01,-0.643E-01]  d Energy =-0.7951818E-01-0.705E-05
 d Force =-0.6264032E-01[-0.940E-01,-0.313E-01]  d Ewald  =-0.6263548E-01-0.483E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.124371  see above
  kinetic energy EKIN   =         8.674837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.52 K)
  nose potential ES     =        -9.326719
  nose kinetic   EPS    =         0.445882
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330371 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5549
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        801.72        798.09

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.980
     LOOP+:  cpu time    6.0342: real time    6.4087


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1178
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5577: real time    1.5579
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7339: real time    1.7722

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6829106E-01  (-0.6175320E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0638746 magnetization 

  free energy =  -0.461056079801E+03  energy without entropy=  -0.460792498577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0460: real time    1.0462
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2541

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7040279E-05  (-0.7034188E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0639456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.461056086841E+03  energy without entropy=  -0.460792506852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1135
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8770: real time    0.8772
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9896: real time    1.0202

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1856506E-07  (-0.1152645E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0639456 magnetization 

  free energy =  -0.461056086860E+03  energy without entropy=  -0.460792505944E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0617
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.59341  -629.81840  -624.77374    -1.20300    -1.83119     0.39171
  Hartree     6.41361     2.96407     5.51485    -0.15624     0.13773    -0.16778
  E(xc)    -439.69854  -439.61619  -439.66076     0.01919    -0.01619     0.01274
  Local      17.84193    26.79863    21.35113     0.80901    -0.57079     0.24790
  n-local   377.69589   377.69589   377.69589     0.00000     0.00000     0.00000
  augment    17.17100    17.17100    17.17100     0.00000     0.00000     0.00000
  Kinetic   623.32862   620.08481   622.03835    -0.25751     0.48723    -0.55922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24762     7.36833    11.42524    -0.78855    -1.79320    -0.07466
  in kB       2.90375     2.31365     3.58752    -0.24760    -0.56307    -0.02344
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.70 kB
  Total+kin.     4.715       4.008       5.381      -0.292      -0.586      -0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05608686 eV

  energy  without entropy=     -460.79250594  energy(sigma->0) =     -460.92429640
 
 d Force =-0.6827967E-01[-0.826E-01,-0.540E-01]  d Energy =-0.6828401E-01 0.433E-05
 d Force =-0.3900887E-01[-0.685E-01,-0.948E-02]  d Ewald  =-0.3900450E-01-0.438E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.056087  see above
  kinetic energy EKIN   =         8.216431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.28 K)
  nose potential ES     =        -8.877648
  nose kinetic   EPS    =         0.389742
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327562 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.5580
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        801.64        797.85

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.980
     LOOP+:  cpu time    5.9484: real time    6.3148


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1163
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5606: real time    1.5608
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7368: real time    1.7737

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.5507489E-01  (-0.6088405E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641051 magnetization 

  free energy =  -0.461001011949E+03  energy without entropy=  -0.460737306689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1219
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0481: real time    1.0483
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2624

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7183674E-05  (-0.7204755E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6814
  0.6814

  free energy =  -0.461001019133E+03  energy without entropy=  -0.460737309803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1120
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8720: real time    0.8721
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9983: real time    1.0127

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3006289E-07  (-0.1198296E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641624 magnetization 

  free energy =  -0.461001019163E+03  energy without entropy=  -0.460737311908E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.70699  -629.70183  -624.76486    -1.19532    -1.83406     0.35930
  Hartree     6.38238     3.01115     5.45393    -0.16929     0.13256    -0.15062
  E(xc)    -439.70305  -439.62933  -439.66613     0.01869    -0.01777     0.01137
  Local      17.89509    26.62207    21.49330     0.82671    -0.59394     0.20449
  n-local   377.74584   377.74584   377.74584     0.00000     0.00000     0.00000
  augment    17.17277    17.17277    17.17277     0.00000     0.00000     0.00000
  Kinetic   623.44365   620.10182   621.99630    -0.25197     0.51351    -0.50739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31819     7.41099    11.51967    -0.77119    -1.79970    -0.08286
  in kB       2.92591     2.32705     3.61717    -0.24215    -0.56510    -0.02602
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      4.63 kB
  Total+kin.     4.632       3.945       5.323      -0.277      -0.580      -0.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00101916 eV

  energy  without entropy=     -460.73731191  energy(sigma->0) =     -460.86916554
 
 d Force =-0.5509957E-01[-0.686E-01,-0.416E-01]  d Energy =-0.5506770E-01-0.319E-04
 d Force =-0.1187045E-01[-0.398E-01, 0.161E-01]  d Ewald  =-0.1186633E-01-0.413E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.001019  see above
  kinetic energy EKIN   =         7.820151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.97 K)
  nose potential ES     =        -8.464116
  nose kinetic   EPS    =         0.319922
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325063 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6027
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        801.29        798.01

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.981
     LOOP+:  cpu time    5.9730: real time    6.3622


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1270
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5736: real time    1.5738
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7508: real time    1.7954

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4035844E-01  (-0.6035286E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0642549 magnetization 

  free energy =  -0.460960660694E+03  energy without entropy=  -0.460696724483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2551: real time    1.2718

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5747605E-05  (-0.5723664E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0643051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  0.6217

  free energy =  -0.460960666442E+03  energy without entropy=  -0.460696728538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1096
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    0.8654: real time    0.8656
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9899: real time    1.0041

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1133003E-07  (-0.9997915E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0643051 magnetization 

  free energy =  -0.460960666453E+03  energy without entropy=  -0.460696728272E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2941
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83288  -629.59278  -624.76608    -1.18737    -1.83361     0.32761
  Hartree     6.34487     3.05427     5.38883    -0.18198     0.12609    -0.13433
  E(xc)    -439.70430  -439.63821  -439.66974     0.01833    -0.01912     0.00998
  Local      17.97043    26.45664    21.65261     0.84514    -0.60996     0.16332
  n-local   377.78716   377.78716   377.78716     0.00000     0.00000     0.00000
  augment    17.17394    17.17394    17.17394     0.00000     0.00000     0.00000
  Kinetic   623.54513   620.11675   621.93758    -0.24981     0.53636    -0.45584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37285     7.44628    11.59281    -0.75569    -1.80024    -0.08926
  in kB       2.94307     2.33813     3.64014    -0.23728    -0.56527    -0.02803
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.57 kB
  Total+kin.     4.558       3.892       5.272      -0.264      -0.573      -0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96066645 eV

  energy  without entropy=     -460.69672827  energy(sigma->0) =     -460.82869736
 
 d Force =-0.4036771E-01[-0.531E-01,-0.276E-01]  d Energy =-0.4035271E-01-0.150E-04
 d Force = 0.1805012E-01[-0.857E-02, 0.447E-01]  d Ewald  = 0.1805366E-01-0.354E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.960666  see above
  kinetic energy EKIN   =         7.489676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.70 K)
  nose potential ES     =        -8.095911
  nose kinetic   EPS    =         0.244041
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322860 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5948
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        801.09        798.28

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.983
     LOOP+:  cpu time    5.9785: real time    6.3851


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1210
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5497: real time    1.5500
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7265: real time    1.7658

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2453873E-01  (-0.5932563E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643313 magnetization 

  free energy =  -0.460936127711E+03  energy without entropy=  -0.460671864473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1180
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0591: real time    1.0595
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2706

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5169315E-05  (-0.5151102E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7209
  0.7209

  free energy =  -0.460936132880E+03  energy without entropy=  -0.460671865765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1067: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8562: real time    0.8564
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9913: real time    1.0051

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1524813E-07  (-0.8888605E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643761 magnetization 

  free energy =  -0.460936132896E+03  energy without entropy=  -0.460671867566E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.97086  -629.49280  -624.77815    -1.17935    -1.83014     0.29670
  Hartree     6.30021     3.09553     5.31719    -0.19433     0.11829    -0.11880
  E(xc)    -439.70245  -439.64230  -439.67110     0.01812    -0.02022     0.00859
  Local      18.06958    26.30164    21.83172     0.86416    -0.61861     0.12390
  n-local   377.80998   377.80998   377.80998     0.00000     0.00000     0.00000
  augment    17.17453    17.17453    17.17453     0.00000     0.00000     0.00000
  Kinetic   623.63153   620.12895   621.86242    -0.25064     0.55579    -0.40456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40102     7.46403    11.63511    -0.74204    -1.79488    -0.09417
  in kB       2.95192     2.34370     3.65342    -0.23300    -0.56359    -0.02957
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.54 kB
  total pressure  =      4.52 kB
  Total+kin.     4.490       3.847       5.226      -0.251      -0.565      -0.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93613290 eV

  energy  without entropy=     -460.67186757  energy(sigma->0) =     -460.80400023
 
 d Force =-0.2451854E-01[-0.368E-01,-0.123E-01]  d Energy =-0.2453356E-01 0.150E-04
 d Force = 0.5006137E-01[ 0.245E-01, 0.757E-01]  d Ewald  = 0.5006455E-01-0.319E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.936133  see above
  kinetic energy EKIN   =         7.226734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.53 K)
  nose potential ES     =        -7.781198
  nose kinetic   EPS    =         0.169614
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320983 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5636
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        800.82        798.40

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.985
     LOOP+:  cpu time    6.0002: real time    6.3587


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5525: real time    1.5527
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7283: real time    1.7635

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7924871E-02  (-0.5802273E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0643418 magnetization 

  free energy =  -0.460928208010E+03  energy without entropy=  -0.460663526384E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1314
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2366: real time    1.2845

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6087775E-05  (-0.6079996E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0643720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.460928214097E+03  energy without entropy=  -0.460663531810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8510: real time    0.8512
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9661: real time    0.9914

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2704564E-07  (-0.9963981E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0643720 magnetization 

  free energy =  -0.460928214124E+03  energy without entropy=  -0.460663530989E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12059  -629.40320  -624.80155    -1.17147    -1.82394     0.26659
  Hartree     6.24883     3.13208     5.24117    -0.20620     0.10914    -0.10398
  E(xc)    -439.69773  -439.64150  -439.66967     0.01800    -0.02105     0.00724
  Local      18.19255    26.16116    22.02846     0.88348    -0.61965     0.08600
  n-local   377.80601   377.80601   377.80601     0.00000     0.00000     0.00000
  augment    17.17449    17.17449    17.17449     0.00000     0.00000     0.00000
  Kinetic   623.70176   620.13770   621.77070    -0.25431     0.57173    -0.35405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39384     7.45526    11.63812    -0.73051    -1.78377    -0.09820
  in kB       2.94966     2.34095     3.65437    -0.22938    -0.56010    -0.03083
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.49 kB
  total pressure  =      4.47 kB
  Total+kin.     4.425       3.807       5.183      -0.240      -0.557      -0.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92821412 eV

  energy  without entropy=     -460.66353099  energy(sigma->0) =     -460.79587256
 
 d Force =-0.7918596E-02[-0.198E-01, 0.396E-02]  d Energy =-0.7918771E-02 0.175E-06
 d Force = 0.8352475E-01[ 0.587E-01, 0.108E+00]  d Ewald  = 0.8352734E-01-0.258E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.928214  see above
  kinetic energy EKIN   =         7.031776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  218.47 K)
  nose potential ES     =        -7.526472
  nose kinetic   EPS    =         0.103390
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319519 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3775: real time    0.5498
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        801.21        798.67

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.987
     LOOP+:  cpu time    5.9115: real time    6.2834


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5942: real time    1.5945
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7699: real time    1.8078

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.9117527E-02  (-0.5616937E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0642722 magnetization 

  free energy =  -0.460937331624E+03  energy without entropy=  -0.460672154840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1124
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0586: real time    1.0588
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2660

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6561369E-05  (-0.6548949E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0642923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7020
  0.7020

  free energy =  -0.460937338185E+03  energy without entropy=  -0.460672156170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8531: real time    0.8537
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9806: real time    0.9973

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3862715E-07  (-0.1058408E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0642923 magnetization 

  free energy =  -0.460937338224E+03  energy without entropy=  -0.460672158200E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2936: real time    0.2940
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.28166  -629.32501  -624.83652    -1.16402    -1.81530     0.23738
  Hartree     6.19000     3.16605     5.15872    -0.21755     0.09866    -0.08978
  E(xc)    -439.69029  -439.63599  -439.66500     0.01795    -0.02163     0.00590
  Local      18.34039    26.03394    22.24474     0.90292    -0.61296     0.04920
  n-local   377.80067   377.80067   377.80067     0.00000     0.00000     0.00000
  augment    17.17385    17.17385    17.17385     0.00000     0.00000     0.00000
  Kinetic   623.75486   620.14269   621.66297    -0.26043     0.58412    -0.30430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37634     7.44472    11.62795    -0.72112    -1.76711    -0.10160
  in kB       2.94417     2.33764     3.65117    -0.22643    -0.55487    -0.03190
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.46 kB
  total pressure  =      4.43 kB
  Total+kin.     4.371       3.780       5.150      -0.229      -0.547      -0.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93733822 eV

  energy  without entropy=     -460.67215820  energy(sigma->0) =     -460.80474821
 
 d Force = 0.9105714E-02[-0.253E-02, 0.207E-01]  d Energy = 0.9124100E-02-0.184E-04
 d Force = 0.1178373E+00[ 0.934E-01, 0.142E+00]  d Ewald  = 0.1178394E+00-0.213E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.937338  see above
  kinetic energy EKIN   =         6.904513
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.52 K)
  nose potential ES     =        -7.336549
  nose kinetic   EPS    =         0.050862
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318512 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5643
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        801.68        798.59

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.989
     LOOP+:  cpu time    5.9831: real time    6.3382


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6120: real time    1.6123
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7881: real time    1.8267

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2629770E-01  (-0.5912845E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641289 magnetization 

  free energy =  -0.460963635882E+03  energy without entropy=  -0.460697890598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1032: real time    0.1224
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0928: real time    1.0932
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2886: real time    1.3103

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8964124E-05  (-0.8967479E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  0.6565

  free energy =  -0.460963644846E+03  energy without entropy=  -0.460697897652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1126
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    1.0264: real time    1.0266
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1493: real time    1.1672

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9294990E-07  (-0.1483794E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641352 magnetization 

  free energy =  -0.460963644939E+03  energy without entropy=  -0.460697897255E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.45350  -629.25906  -624.88305    -1.15727    -1.80452     0.20915
  Hartree     6.12419     3.19480     5.07223    -0.22835     0.08685    -0.07617
  E(xc)    -439.68022  -439.62612  -439.65669     0.01796    -0.02203     0.00458
  Local      18.51255    25.92346    22.47767     0.92241    -0.59842     0.01325
  n-local   377.77136   377.77136   377.77136     0.00000     0.00000     0.00000
  augment    17.17259    17.17259    17.17259     0.00000     0.00000     0.00000
  Kinetic   623.79036   620.14355   621.53960    -0.26882     0.59295    -0.25576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32585     7.40909    11.58222    -0.71407    -1.74517    -0.10496
  in kB       2.92831     2.32645     3.63681    -0.22422    -0.54798    -0.03296
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.44 kB
  total pressure  =      4.40 kB
  Total+kin.     4.321       3.759       5.122      -0.220      -0.536      -0.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96364494 eV

  energy  without entropy=     -460.69789725  energy(sigma->0) =     -460.83077110
 
 d Force = 0.2632084E-01[ 0.149E-01, 0.378E-01]  d Energy = 0.2630671E-01 0.141E-04
 d Force = 0.1524138E+00[ 0.128E+00, 0.177E+00]  d Ewald  = 0.1524157E+00-0.197E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.963645  see above
  kinetic energy EKIN   =         6.844355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.65 K)
  nose potential ES     =        -7.214572
  nose kinetic   EPS    =         0.015923
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317940 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5575
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        801.48        798.20

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.992
     LOOP+:  cpu time    6.2177: real time    6.5752


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5729: real time    1.5731
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7484: real time    1.7870

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4340903E-01  (-0.6642770E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0638927 magnetization 

  free energy =  -0.461007053879E+03  energy without entropy=  -0.460740683498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0482: real time    1.0484
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2302: real time    1.2577

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8411487E-05  (-0.8403749E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0638907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7394
  0.7394

  free energy =  -0.461007062290E+03  energy without entropy=  -0.460740687749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1097
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8966: real time    0.8968
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0221: real time    1.0356

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6805249E-07  (-0.1177605E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0638907 magnetization 

  free energy =  -0.461007062358E+03  energy without entropy=  -0.460740690032E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2258: real time    0.2259
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.63544  -629.20597  -624.94090    -1.15153    -1.79190     0.18201
  Hartree     6.05093     3.22068     4.97958    -0.23869     0.07374    -0.06317
  E(xc)    -439.66745  -439.61224  -439.64448     0.01802    -0.02227     0.00323
  Local      18.70928    25.82778    22.72887     0.94187    -0.57600    -0.02227
  n-local   377.72202   377.72202   377.72202     0.00000     0.00000     0.00000
  augment    17.17062    17.17062    17.17062     0.00000     0.00000     0.00000
  Kinetic   623.80753   620.14016   621.40136    -0.27900     0.59826    -0.20819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24599     7.35156    11.50557    -0.70933    -1.71817    -0.10838
  in kB       2.90324     2.30838     3.61274    -0.22273    -0.53950    -0.03403
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.43 kB
  total pressure  =      4.37 kB
  Total+kin.     4.275       3.744       5.098      -0.211      -0.524      -0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00706236 eV

  energy  without entropy=     -460.74069003  energy(sigma->0) =     -460.87387620
 
 d Force = 0.4342269E-01[ 0.319E-01, 0.550E-01]  d Energy = 0.4341742E-01 0.527E-05
 d Force = 0.1867046E+00[ 0.162E+00, 0.211E+00]  d Ewald  = 0.1867057E+00-0.107E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.007062  see above
  kinetic energy EKIN   =         6.850557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.84 K)
  nose potential ES     =        -7.162028
  nose kinetic   EPS    =         0.000670
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317863 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5598
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        802.38        798.59

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.995
     LOOP+:  cpu time    5.9891: real time    6.3588


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5837: real time    1.5840
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.7997

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6008206E-01  (-0.6998217E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635647 magnetization 

  free energy =  -0.461067144353E+03  energy without entropy=  -0.460800102463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1173
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0475: real time    1.0477
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2392: real time    1.2586

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8533549E-05  (-0.8514575E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  0.7503

  free energy =  -0.461067152887E+03  energy without entropy=  -0.460800109550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1144
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8712: real time    0.8714
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9974: real time    1.0145

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.7241488E-07  (-0.1157856E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635581 magnetization 

  free energy =  -0.461067152959E+03  energy without entropy=  -0.460800109122E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3334: real time    0.3339
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.82666  -629.16619  -625.00961    -1.14714    -1.77774     0.15609
  Hartree     5.97085     3.24112     4.88352    -0.24839     0.05922    -0.05061
  E(xc)    -439.65192  -439.59466  -439.62818     0.01812    -0.02238     0.00189
  Local      18.92947    25.74987    22.99469     0.96107    -0.54557    -0.05770
  n-local   377.66394   377.66394   377.66394     0.00000     0.00000     0.00000
  augment    17.16795    17.16795    17.16795     0.00000     0.00000     0.00000
  Kinetic   623.80639   620.13247   621.24903    -0.29083     0.60015    -0.16213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14853     7.28300    11.40985    -0.70718    -1.68632    -0.11246
  in kB       2.87263     2.28686     3.58269    -0.22205    -0.52950    -0.03531
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.44 kB
  total pressure  =      4.35 kB
  Total+kin.     4.238       3.739       5.083      -0.203      -0.511      -0.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06715296 eV

  energy  without entropy=     -460.80010912  energy(sigma->0) =     -460.93363104
 
 d Force = 0.6007391E-01[ 0.484E-01, 0.718E-01]  d Energy = 0.6009060E-01-0.167E-04
 d Force = 0.2201515E+00[ 0.195E+00, 0.245E+00]  d Ewald  = 0.2201524E+00-0.817E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.067153  see above
  kinetic energy EKIN   =         6.922290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.07 K)
  nose potential ES     =        -7.178763
  nose kinetic   EPS    =         0.005331
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318295 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5759
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        802.23        798.83

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.997
     LOOP+:  cpu time    5.9778: real time    6.3618


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1164
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5688: real time    1.5690
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7441: real time    1.7811

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7596920E-01  (-0.6462831E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631640 magnetization 

  free energy =  -0.461143122091E+03  energy without entropy=  -0.460875375759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0456: real time    1.0458
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2359: real time    1.2522

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5247646E-05  (-0.5224181E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  0.7606

  free energy =  -0.461143127339E+03  energy without entropy=  -0.460875378252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8822: real time    0.8824
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0087: real time    1.0227

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3888226E-07  (-0.8078166E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631479 magnetization 

  free energy =  -0.461143127378E+03  energy without entropy=  -0.460875379781E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2943
    FORHAR:  cpu time    0.2254: real time    0.2259
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.02619  -629.13998  -625.08849    -1.14445    -1.76235     0.13154
  Hartree     5.88352     3.25900     4.78187    -0.25746     0.04339    -0.03852
  E(xc)    -439.63359  -439.57370  -439.60773     0.01826    -0.02232     0.00052
  Local      19.17297    25.68673    23.27643     0.97987    -0.50724    -0.09345
  n-local   377.59064   377.59064   377.59064     0.00000     0.00000     0.00000
  augment    17.16466    17.16466    17.16466     0.00000     0.00000     0.00000
  Kinetic   623.78674   620.12118   621.08379    -0.30374     0.59863    -0.11729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02727     7.19704    11.28967    -0.70752    -1.64989    -0.11720
  in kB       2.83456     2.25987     3.54495    -0.22216    -0.51806    -0.03680
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.46 kB
  total pressure  =      4.34 kB
  Total+kin.     4.206       3.741       5.075      -0.196      -0.498      -0.235


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14312738 eV

  energy  without entropy=     -460.87537978  energy(sigma->0) =     -461.00925358
 
 d Force = 0.7597658E-01[ 0.639E-01, 0.880E-01]  d Energy = 0.7597442E-01 0.216E-05
 d Force = 0.2522007E+00[ 0.227E+00, 0.278E+00]  d Ewald  = 0.2522008E+00-0.561E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.143127  see above
  kinetic energy EKIN   =         7.058650
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.31 K)
  nose potential ES     =        -7.263002
  nose kinetic   EPS    =         0.028296
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319184 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3742: real time    0.5577
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        802.89        798.44

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.000
     LOOP+:  cpu time    5.9751: real time    6.3339


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1177
    SETDIJ:  cpu time    0.0259: real time    0.0272
     EDDAV:  cpu time    1.5031: real time    1.5034
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6784: real time    1.7168

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.9084764E-01  (-0.6565132E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626891 magnetization 

  free energy =  -0.461233974976E+03  energy without entropy=  -0.460965502233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0672: real time    1.0674
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3929311E-05  (-0.3909776E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.461233978906E+03  energy without entropy=  -0.460965508074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8170: real time    0.8173
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9415: real time    0.9565

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.2666138E-07  (-0.7029527E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626629 magnetization 

  free energy =  -0.461233978932E+03  energy without entropy=  -0.460965506480E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2257: real time    0.2258
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.23284  -629.12746  -625.17662    -1.14381    -1.74602     0.10853
  Hartree     5.78982     3.27192     4.67755    -0.26597     0.02617    -0.02682
  E(xc)    -439.61256  -439.54972  -439.58320     0.01844    -0.02211    -0.00088
  Local      19.43794    25.64080    23.56982     0.99839    -0.46098    -0.12978
  n-local   377.50609   377.50609   377.50609     0.00000     0.00000     0.00000
  augment    17.16078    17.16078    17.16078     0.00000     0.00000     0.00000
  Kinetic   623.74900   620.10657   620.90689    -0.31758     0.59380    -0.07420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88673     7.09748    11.14981    -0.71053    -1.60914    -0.12315
  in kB       2.79043     2.22860     3.50103    -0.22311    -0.50527    -0.03867
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.50 kB
  total pressure  =      4.34 kB
  Total+kin.     4.181       3.753       5.075      -0.189      -0.483      -0.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23397893 eV

  energy  without entropy=     -460.96550648  energy(sigma->0) =     -461.09974271
 
 d Force = 0.9083813E-01[ 0.784E-01, 0.103E+00]  d Energy = 0.9085155E-01-0.134E-04
 d Force = 0.2822596E+00[ 0.256E+00, 0.309E+00]  d Ewald  = 0.2822595E+00 0.116E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.233979  see above
  kinetic energy EKIN   =         7.258547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.52 K)
  nose potential ES     =        -7.411378
  nose kinetic   EPS    =         0.066273
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320536 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3741: real time    0.5562
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        802.42        798.12

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.002
     LOOP+:  cpu time    5.8527: real time    6.2044


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4994: real time    1.4997
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6748: real time    1.7162

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1043392E+00  (-0.6791460E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0621486 magnetization 

  free energy =  -0.461338318081E+03  energy without entropy=  -0.461069115048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0684: real time    1.0686
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4159941E-05  (-0.4131433E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0621146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  0.7280

  free energy =  -0.461338322241E+03  energy without entropy=  -0.461069117338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1122
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8104: real time    0.8106
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9364: real time    0.9502

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.4180720E-07  (-0.7361169E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0621146 magnetization 

  free energy =  -0.461338322283E+03  energy without entropy=  -0.461069118967E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.44519  -629.12858  -625.27285    -1.14559    -1.72904     0.08726
  Hartree     5.68954     3.28242     4.56895    -0.27394     0.00755    -0.01561
  E(xc)    -439.58892  -439.52320  -439.55463     0.01869    -0.02174    -0.00233
  Local      19.72342    25.60908    23.87512     1.01658    -0.40685    -0.16699
  n-local   377.40562   377.40562   377.40562     0.00000     0.00000     0.00000
  augment    17.15639    17.15639    17.15639     0.00000     0.00000     0.00000
  Kinetic   623.69325   620.08971   620.71997    -0.33182     0.58581    -0.03252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72262     6.97994    10.98707    -0.71608    -1.56427    -0.13019
  in kB       2.73890     2.19170     3.44993    -0.22485    -0.49118    -0.04088
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.54 kB
  total pressure  =      4.34 kB
  Total+kin.     4.161       3.771       5.083      -0.183      -0.468      -0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33832228 eV

  energy  without entropy=     -461.06911897  energy(sigma->0) =     -461.20372062
 
 d Force = 0.1043512E+00[ 0.912E-01, 0.117E+00]  d Energy = 0.1043434E+00 0.784E-05
 d Force = 0.3097009E+00[ 0.282E+00, 0.337E+00]  d Ewald  = 0.3096997E+00 0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.338322  see above
  kinetic energy EKIN   =         7.520452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.66 K)
  nose potential ES     =        -7.618951
  nose kinetic   EPS    =         0.114544
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322277 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5493
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.30        798.28

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.005
     LOOP+:  cpu time    5.8558: real time    6.1959


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5960: real time    1.5963
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7727: real time    1.8127

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1161730E+00  (-0.6923982E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0615552 magnetization 

  free energy =  -0.461454495256E+03  energy without entropy=  -0.461184568841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1057: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0562: real time    1.0566
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2718

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5709604E-05  (-0.5664823E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0615127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.461454500965E+03  energy without entropy=  -0.461184574228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1163
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8384: real time    0.8390
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9512: real time    0.9825

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5278480E-07  (-0.9584794E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0615127 magnetization 

  free energy =  -0.461454501018E+03  energy without entropy=  -0.461184573706E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2943
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.66157  -629.14312  -625.37579    -1.15017    -1.71173     0.06796
  Hartree     5.58373     3.28890     4.45872    -0.28134    -0.01244    -0.00483
  E(xc)    -439.56284  -439.49470  -439.52204     0.01900    -0.02121    -0.00383
  Local      20.02686    25.59274    24.18781     1.03441    -0.34498    -0.20537
  n-local   377.29100   377.29100   377.29100     0.00000     0.00000     0.00000
  augment    17.15156    17.15156    17.15156     0.00000     0.00000     0.00000
  Kinetic   623.62025   620.07138   620.52496    -0.34622     0.57479     0.00737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53750     6.84625    10.80473    -0.72432    -1.51558    -0.13870
  in kB       2.68077     2.14972     3.39268    -0.22744    -0.47589    -0.04355
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.61 kB
  total pressure  =      4.35 kB
  Total+kin.     4.147       3.796       5.098      -0.178      -0.451      -0.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45450102 eV

  energy  without entropy=     -461.18457371  energy(sigma->0) =     -461.31953736
 
 d Force = 0.1161769E+00[ 0.102E+00, 0.130E+00]  d Energy = 0.1161787E+00-0.185E-05
 d Force = 0.3338617E+00[ 0.305E+00, 0.363E+00]  d Ewald  = 0.3338602E+00 0.150E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2194


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.454501  see above
  kinetic energy EKIN   =         7.842022
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.65 K)
  nose potential ES     =        -7.879250
  nose kinetic   EPS    =         0.167337
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324393 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5503
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.27        798.12

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.007
     LOOP+:  cpu time    5.9776: real time    6.3538


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5924: real time    1.5926
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7680: real time    1.8085

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1260088E+00  (-0.6964987E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0609146 magnetization 

  free energy =  -0.461580509803E+03  energy without entropy=  -0.461309881777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2569: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6349387E-05  (-0.6302982E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6038
  0.6038

  free energy =  -0.461580516153E+03  energy without entropy=  -0.461309884922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9295: real time    0.9297
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0621: real time    1.0816

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7187236E-07  (-0.1043425E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608648 magnetization 

  free energy =  -0.461580516225E+03  energy without entropy=  -0.461309887076E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2940: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.88001  -629.17070  -625.48379    -1.15792    -1.69440     0.05089
  Hartree     5.47251     3.29364     4.34596    -0.28830    -0.03382     0.00548
  E(xc)    -439.53451  -439.46493  -439.48556     0.01935    -0.02048    -0.00538
  Local      20.34643    25.58862    24.50683     1.05199    -0.27552    -0.24528
  n-local   377.16300   377.16300   377.16300     0.00000     0.00000     0.00000
  augment    17.14636    17.14636    17.14636     0.00000     0.00000     0.00000
  Kinetic   623.53039   620.05308   620.32394    -0.36024     0.56086     0.04571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.33268     6.69757    10.60525    -0.73513    -1.46335    -0.14857
  in kB       2.61646     2.10303     3.33004    -0.23083    -0.45949    -0.04665
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      4.36 kB
  Total+kin.     4.137       3.828       5.122      -0.173      -0.434      -0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58051622 eV

  energy  without entropy=     -461.30988708  energy(sigma->0) =     -461.44520165
 
 d Force = 0.1260037E+00[ 0.111E+00, 0.141E+00]  d Energy = 0.1260152E+00-0.115E-04
 d Force = 0.3540248E+00[ 0.323E+00, 0.385E+00]  d Ewald  = 0.3540227E+00 0.215E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.580516  see above
  kinetic energy EKIN   =         8.219701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.38 K)
  nose potential ES     =        -8.184333
  nose kinetic   EPS    =         0.218313
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326835 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5905
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        801.72        797.70

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
     LOOP+:  cpu time    6.0790: real time    6.4911


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5732: real time    1.5735
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7492: real time    1.7839

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1334792E+00  (-0.7280452E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0602411 magnetization 

  free energy =  -0.461713995331E+03  energy without entropy=  -0.461442696376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0352: real time    1.0354
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2149: real time    1.2428

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6759281E-05  (-0.6703841E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0601838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6511
  0.6511

  free energy =  -0.461714002090E+03  energy without entropy=  -0.461442705261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1099
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8872: real time    0.8874
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0113: real time    1.0263

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.7730978E-07  (-0.1085175E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0601838 magnetization 

  free energy =  -0.461714002168E+03  energy without entropy=  -0.461442704001E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.09822  -629.21073  -625.59500    -1.16920    -1.67732     0.03632
  Hartree     5.35709     3.29539     4.23338    -0.29480    -0.05657     0.01537
  E(xc)    -439.50427  -439.43467  -439.44564     0.01971    -0.01952    -0.00695
  Local      20.67868    25.59704    24.82712     1.06932    -0.19869    -0.28692
  n-local   377.02875   377.02875   377.02875     0.00000     0.00000     0.00000
  augment    17.14089    17.14089    17.14089     0.00000     0.00000     0.00000
  Kinetic   623.42504   620.03609   620.11927    -0.37370     0.54421     0.08217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11647     6.54128    10.39728    -0.74867    -1.40789    -0.16001
  in kB       2.54857     2.05396     3.26474    -0.23508    -0.44208    -0.05024
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.39 kB
  Total+kin.     4.135       3.869       5.156      -0.168      -0.417      -0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71400217 eV

  energy  without entropy=     -461.44270400  energy(sigma->0) =     -461.57835308
 
 d Force = 0.1334975E+00[ 0.118E+00, 0.149E+00]  d Energy = 0.1334859E+00 0.116E-04
 d Force = 0.3694470E+00[ 0.337E+00, 0.402E+00]  d Ewald  = 0.3694441E+00 0.292E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.714002  see above
  kinetic energy EKIN   =         8.648186
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.69 K)
  nose potential ES     =        -8.524871
  nose kinetic   EPS    =         0.261166
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329521 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5673
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        801.80        797.77

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
     LOOP+:  cpu time    5.9598: real time    6.3398


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6076: real time    1.6078
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7828: real time    1.8242

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1382544E+00  (-0.7673210E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0595460 magnetization 

  free energy =  -0.461852256471E+03  energy without entropy=  -0.461580335689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0608: real time    1.0612
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2529: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1069621E-04  (-0.1065772E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0594801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6778
  0.6778

  free energy =  -0.461852267167E+03  energy without entropy=  -0.461580344787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9503: real time    0.9505
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0751: real time    1.0900

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1388539E-06  (-0.1706199E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0594801 magnetization 

  free energy =  -0.461852267306E+03  energy without entropy=  -0.461580346430E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.31360  -629.26242  -625.70730    -1.18435    -1.66080     0.02456
  Hartree     5.23790     3.29696     4.12000    -0.30092    -0.08066     0.02472
  E(xc)    -439.47259  -439.40469  -439.40322     0.02005    -0.01832    -0.00854
  Local      21.02067    25.61385    25.14718     1.08650    -0.11475    -0.33051
  n-local   376.89201   376.89201   376.89201     0.00000     0.00000     0.00000
  augment    17.13522    17.13522    17.13522     0.00000     0.00000     0.00000
  Kinetic   623.30516   620.02239   619.91337    -0.38612     0.52497     0.11702
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89328     6.38183    10.18577    -0.76483    -1.34954    -0.17275
  in kB       2.47849     2.00389     3.19833    -0.24016    -0.42376    -0.05424
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.42 kB
  Total+kin.     4.139       3.918       5.200      -0.165      -0.399      -0.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85226731 eV

  energy  without entropy=     -461.58034643  energy(sigma->0) =     -461.71630687
 
 d Force = 0.1382938E+00[ 0.122E+00, 0.155E+00]  d Energy = 0.1382651E+00 0.286E-04
 d Force = 0.3793754E+00[ 0.344E+00, 0.414E+00]  d Ewald  = 0.3793714E+00 0.395E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1944


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.852267  see above
  kinetic energy EKIN   =         9.119845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.35 K)
  nose potential ES     =        -8.890281
  nose kinetic   EPS    =         0.290297
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332407 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3780: real time    0.5445
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        802.30        797.73

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    6.0979: real time    6.4305


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5890: real time    1.5892
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7646: real time    1.8020

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1400907E+00  (-0.7289210E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0588293 magnetization 

  free energy =  -0.461992357881E+03  energy without entropy=  -0.461719869184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1110
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0827: real time    1.0829
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2873

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9619743E-05  (-0.9576805E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0587566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6545
  0.6545

  free energy =  -0.461992367501E+03  energy without entropy=  -0.461719880662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1166
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0408: real time    1.0419
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1676: real time    1.1871

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1318481E-06  (-0.1712390E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0587566 magnetization 

  free energy =  -0.461992367633E+03  energy without entropy=  -0.461719879685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.52325  -629.32475  -625.81839    -1.20364    -1.64508     0.01593
  Hartree     5.11674     3.29628     4.00967    -0.30673    -0.10601     0.03348
  E(xc)    -439.44004  -439.37546  -439.35987     0.02040    -0.01689    -0.01012
  Local      21.36761    25.63972    25.46028     1.10370    -0.02408    -0.37595
  n-local   376.75187   376.75187   376.75187     0.00000     0.00000     0.00000
  augment    17.12939    17.12939    17.12939     0.00000     0.00000     0.00000
  Kinetic   623.17273   620.01326   619.70921    -0.39747     0.50333     0.14967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.66355     6.21882     9.97066    -0.78374    -1.28873    -0.18699
  in kB       2.40635     1.95271     3.13078    -0.24609    -0.40466    -0.05871
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.46 kB
  Total+kin.     4.150       3.972       5.253      -0.162      -0.380      -0.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.99236763 eV

  energy  without entropy=     -461.71987968  energy(sigma->0) =     -461.85612366
 
 d Force = 0.1400904E+00[ 0.122E+00, 0.158E+00]  d Energy = 0.1401003E+00-0.993E-05
 d Force = 0.3830832E+00[ 0.346E+00, 0.421E+00]  d Ewald  = 0.3830783E+00 0.493E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.992368  see above
  kinetic energy EKIN   =         9.624269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.02 K)
  nose potential ES     =        -9.268920
  nose kinetic   EPS    =         0.301523
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335495 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5527
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        802.27        797.66

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    6.1830: real time    6.5383


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5300: real time    1.5303
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7066: real time    1.7433

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1386241E+00  (-0.7374795E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0581093 magnetization 

  free energy =  -0.462130991617E+03  energy without entropy=  -0.461858004044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1146
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0606: real time    1.0611
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6138514E-05  (-0.6084994E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0580295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.7178

  free energy =  -0.462130997755E+03  energy without entropy=  -0.461858009117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1125
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8903: real time    0.8906
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0159: real time    1.0318

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.7103245E-07  (-0.1087219E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0580295 magnetization 

  free energy =  -0.462130997826E+03  energy without entropy=  -0.461858010651E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0676
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.72399  -629.39648  -625.92584    -1.22733    -1.63038     0.01077
  Hartree     4.99416     3.29701     3.90105    -0.31233    -0.13248     0.04151
  E(xc)    -439.40722  -439.34707  -439.31755     0.02078    -0.01528    -0.01176
  Local      21.71576    25.66906    25.76493     1.12107     0.07278    -0.42330
  n-local   376.61146   376.61146   376.61146     0.00000     0.00000     0.00000
  augment    17.12353    17.12353    17.12353     0.00000     0.00000     0.00000
  Kinetic   623.02933   620.01100   619.50967    -0.40742     0.47946     0.18063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43154     6.05703     9.75576    -0.80524    -1.22589    -0.20215
  in kB       2.33350     1.90190     3.06330    -0.25284    -0.38493    -0.06348
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.50 kB
  Total+kin.     4.165       4.032       5.312      -0.159      -0.361      -0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.13099783 eV

  energy  without entropy=     -461.85801065  energy(sigma->0) =     -461.99450424
 
 d Force = 0.1386216E+00[ 0.120E+00, 0.158E+00]  d Energy = 0.1386302E+00-0.863E-05
 d Force = 0.3799168E+00[ 0.340E+00, 0.420E+00]  d Ewald  = 0.3799111E+00 0.568E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1945


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.130998  see above
  kinetic energy EKIN   =        10.147907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.29 K)
  nose potential ES     =        -9.648335
  nose kinetic   EPS    =         0.292743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338683 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3775: real time    0.5331
    FEWALD:  cpu time    0.0240: real time    0.0247

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        801.80        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.012
     LOOP+:  cpu time    5.9587: real time    6.2825


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5627: real time    1.5628
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7380: real time    1.7758

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1336910E+00  (-0.7905149E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0573963 magnetization 

  free energy =  -0.462264688763E+03  energy without entropy=  -0.461991275361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0580: real time    1.0583
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2633

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5781630E-05  (-0.5752067E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0573134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  0.6802

  free energy =  -0.462264694545E+03  energy without entropy=  -0.461991281955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1128
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8501: real time    0.8504
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9763: real time    0.9908

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.5549327E-07  (-0.9814748E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0573134 magnetization 

  free energy =  -0.462264694600E+03  energy without entropy=  -0.461991281434E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.91243  -629.47614  -626.02710    -1.25557    -1.61686     0.00941
  Hartree     4.87203     3.29711     3.79846    -0.31781    -0.16001     0.04875
  E(xc)    -439.37486  -439.31930  -439.27840     0.02121    -0.01349    -0.01345
  Local      22.05966    25.70203    26.05364     1.13875     0.17537    -0.47234
  n-local   376.47290   376.47290   376.47290     0.00000     0.00000     0.00000
  augment    17.11776    17.11776    17.11776     0.00000     0.00000     0.00000
  Kinetic   622.87775   620.01734   619.31779    -0.41597     0.45355     0.20939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20132     5.90022     9.54356    -0.82939    -1.16145    -0.21823
  in kB       2.26121     1.85267     2.99667    -0.26043    -0.36469    -0.06852
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.55 kB
  Total+kin.     4.183       4.094       5.376      -0.158      -0.342      -0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.26469460 eV

  energy  without entropy=     -461.99128143  energy(sigma->0) =     -462.12798802
 
 d Force = 0.1336924E+00[ 0.114E+00, 0.154E+00]  d Energy = 0.1336968E+00-0.441E-05
 d Force = 0.3693598E+00[ 0.327E+00, 0.412E+00]  d Ewald  = 0.3693530E+00 0.675E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.264695  see above
  kinetic energy EKIN   =        10.673983
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.64 K)
  nose potential ES     =       -10.015606
  nose kinetic   EPS    =         0.264428
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341890 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3779: real time    0.5384
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        801.99        796.91

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time    5.9372: real time    6.2657


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5713: real time    1.5715
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7882

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1251670E+00  (-0.8634741E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0567081 magnetization 

  free energy =  -0.462389861552E+03  energy without entropy=  -0.462116104448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2453: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7045076E-05  (-0.6982444E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0566262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.462389868597E+03  energy without entropy=  -0.462116109156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8736: real time    0.8738
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9997: real time    1.0179

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5029324E-07  (-0.1177617E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0566262 magnetization 

  free energy =  -0.462389868647E+03  energy without entropy=  -0.462116110858E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.08508  -629.56205  -626.11964    -1.28844    -1.60464     0.01220
  Hartree     4.75165     3.30038     3.70055    -0.32322    -0.18847     0.05515
  E(xc)    -439.34379  -439.29200  -439.24425     0.02166    -0.01157    -0.01519
  Local      22.39439    25.73262    26.32469     1.15689     0.28294    -0.52300
  n-local   376.34115   376.34115   376.34115     0.00000     0.00000     0.00000
  augment    17.11223    17.11223    17.11223     0.00000     0.00000     0.00000
  Kinetic   622.72037   620.03446   619.13690    -0.42302     0.42578     0.23632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.97943     5.75530     9.34014    -0.85613    -1.09596    -0.23453
  in kB       2.19154     1.80716     2.93280    -0.26883    -0.34413    -0.07364
  external pressure =        2.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      4.60 kB
  Total+kin.     4.204       4.157       5.441      -0.158      -0.323      -0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.38986865 eV

  energy  without entropy=     -462.11611086  energy(sigma->0) =     -462.25298975
 
 d Force = 0.1251820E+00[ 0.104E+00, 0.147E+00]  d Energy = 0.1251740E+00 0.793E-05
 d Force = 0.3511017E+00[ 0.306E+00, 0.396E+00]  d Ewald  = 0.3510943E+00 0.743E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.389869  see above
  kinetic energy EKIN   =        11.182783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.44 K)
  nose potential ES     =       -10.357758
  nose kinetic   EPS    =         0.219834
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345010 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3781: real time    0.5609
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        802.54        797.07

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    5.9792: real time    6.3416


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5639: real time    1.5642
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7395: real time    1.7802

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1130313E+00  (-0.8749768E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0560687 magnetization 

  free energy =  -0.462502899920E+03  energy without entropy=  -0.462228881252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0583: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7251017E-05  (-0.7211901E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0559941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  0.7405

  free energy =  -0.462502907171E+03  energy without entropy=  -0.462228889668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9156: real time    0.9157
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0436: real time    1.0610

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1103635E-06  (-0.1248804E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0559941 magnetization 

  free energy =  -0.462502907281E+03  energy without entropy=  -0.462228889261E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0596
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -629.23848  -629.65237  -626.20103    -1.32590    -1.59370     0.01942
  Hartree     4.63462     3.30471     3.61189    -0.32872    -0.21765     0.06044
  E(xc)    -439.31487  -439.26524  -439.21605     0.02206    -0.00954    -0.01688
  Local      22.71449    25.76114    26.57006     1.17570     0.39462    -0.57467
  n-local   376.22511   376.22511   376.22511     0.00000     0.00000     0.00000
  augment    17.10714    17.10714    17.10714     0.00000     0.00000     0.00000
  Kinetic   622.56060   620.06332   618.97065    -0.42867     0.39633     0.26094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.77712     5.63233     9.15628    -0.88553    -1.02995    -0.25076
  in kB       2.12801     1.76855     2.87507    -0.27806    -0.32340    -0.07874
  external pressure =        2.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.39 kB
  total pressure  =      4.65 kB
  Total+kin.     4.226       4.220       5.507      -0.159      -0.304      -0.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.50290728 eV

  energy  without entropy=     -462.22888926  energy(sigma->0) =     -462.36589827
 
 d Force = 0.1130401E+00[ 0.905E-01, 0.136E+00]  d Energy = 0.1130386E+00 0.144E-05
 d Force = 0.3251271E+00[ 0.278E+00, 0.372E+00]  d Ewald  = 0.3251186E+00 0.853E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.502907  see above
  kinetic energy EKIN   =        11.652403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.03 K)
  nose potential ES     =       -10.662245
  nose kinetic   EPS    =         0.164811
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347939 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5804
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.20        796.99

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time    6.0164: real time    6.4083


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1187
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5998: real time    1.6000
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7770: real time    1.8136

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.9752421E-01  (-0.9651479E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0555100 magnetization 

  free energy =  -0.462600431383E+03  energy without entropy=  -0.462326240999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1132
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1050431E-04  (-0.1044739E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0554445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163

  free energy =  -0.462600441887E+03  energy without entropy=  -0.462326251257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0060: real time    1.0062
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1319: real time    1.1479

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1307881E-06  (-0.1871670E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0554445 magnetization 

  free energy =  -0.462600442018E+03  energy without entropy=  -0.462326252752E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.36939  -629.74514  -626.26909    -1.36779    -1.58400     0.03134
  Hartree     4.52265     3.31407     3.53074    -0.33439    -0.24725     0.06460
  E(xc)    -439.28884  -439.23957  -439.19373     0.02238    -0.00747    -0.01853
  Local      23.01475    25.78154    26.78838     1.19531     0.50940    -0.62705
  n-local   376.11719   376.11719   376.11719     0.00000     0.00000     0.00000
  augment    17.10272    17.10272    17.10272     0.00000     0.00000     0.00000
  Kinetic   622.40128   620.10544   618.82254    -0.43308     0.36524     0.28362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.58886     5.52475     8.98726    -0.91757    -0.96408    -0.26601
  in kB       2.06890     1.73477     2.82200    -0.28812    -0.30272    -0.08353
  external pressure =        2.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.49 kB
  total pressure  =      4.70 kB
  Total+kin.     4.244       4.275       5.566      -0.162      -0.285      -0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.60044202 eV

  energy  without entropy=     -462.32625275  energy(sigma->0) =     -462.46334739
 
 d Force = 0.9753725E-01[ 0.740E-01, 0.121E+00]  d Energy = 0.9753474E-01 0.252E-05
 d Force = 0.2917534E+00[ 0.242E+00, 0.341E+00]  d Ewald  = 0.2917440E+00 0.940E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.600442  see above
  kinetic energy EKIN   =        12.060258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.71 K)
  nose potential ES     =       -10.917494
  nose kinetic   EPS    =         0.107150
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350527 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5565
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        802.54        797.46

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time    6.1541: real time    6.4969


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6015: real time    1.6017
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7776: real time    1.8136

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.7912948E-01  (-0.1000598E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0550467 magnetization 

  free energy =  -0.462679571367E+03  energy without entropy=  -0.462405300309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1131
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1010138E-04  (-0.1006795E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0549844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7333
  0.7333

  free energy =  -0.462679581468E+03  energy without entropy=  -0.462405310735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9831: real time    0.9834
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1111: real time    1.1331

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1234243E-06  (-0.1571738E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0549844 magnetization 

  free energy =  -0.462679581592E+03  energy without entropy=  -0.462405310931E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0605
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3339: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2944
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.47493  -629.83836  -626.32201    -1.41384    -1.57535     0.04815
  Hartree     4.41685     3.32556     3.46197    -0.34028    -0.27699     0.06757
  E(xc)    -439.26633  -439.21603  -439.17650     0.02257    -0.00540    -0.02014
  Local      23.29067    25.79523    26.97173     1.21579     0.62624    -0.67941
  n-local   376.02583   376.02583   376.02583     0.00000     0.00000     0.00000
  augment    17.09903    17.09903    17.09903     0.00000     0.00000     0.00000
  Kinetic   622.24605   620.16068   618.69553    -0.43642     0.33248     0.30388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.42569     5.44046     8.84409    -0.95218    -0.89902    -0.27994
  in kB       2.01766     1.70830     2.77704    -0.29898    -0.28229    -0.08790
  external pressure =        2.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.56 kB
  total pressure  =      4.73 kB
  Total+kin.     4.258       4.321       5.617      -0.167      -0.267      -0.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.67958159 eV

  energy  without entropy=     -462.40531093  energy(sigma->0) =     -462.54244626
 
 d Force = 0.7913360E-01[ 0.549E-01, 0.103E+00]  d Energy = 0.7913957E-01-0.598E-05
 d Force = 0.2516846E+00[ 0.201E+00, 0.303E+00]  d Ewald  = 0.2516748E+00 0.981E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.679582  see above
  kinetic energy EKIN   =        12.384910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  384.79 K)
  nose potential ES     =       -11.113456
  nose kinetic   EPS    =         0.055490
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352638 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.6178
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.77        796.60

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time    6.1096: real time    6.5366


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5957: real time    1.5959
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7712: real time    1.8108

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.5838093E-01  (-0.9795856E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0546782 magnetization 

  free energy =  -0.462737962394E+03  energy without entropy=  -0.462463702820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1179
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2550: real time    1.2721

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9815838E-05  (-0.9764962E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0546236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.462737972210E+03  energy without entropy=  -0.462463710686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9674: real time    0.9680
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0931: real time    1.1110

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.8950656E-07  (-0.1768817E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0546236 magnetization 

  free energy =  -0.462737972299E+03  energy without entropy=  -0.462463712482E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3331: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.55280  -629.93004  -626.35845    -1.46364    -1.56746     0.06997
  Hartree     4.31913     3.34335     3.40302    -0.34644    -0.30657     0.06928
  E(xc)    -439.24767  -439.19599  -439.16348     0.02271    -0.00337    -0.02181
  Local      23.53747    25.79634    27.12047     1.23717     0.74396    -0.73122
  n-local   375.94975   375.94975   375.94975     0.00000     0.00000     0.00000
  augment    17.09616    17.09616    17.09616     0.00000     0.00000     0.00000
  Kinetic   622.09751   620.22942   618.59222    -0.43898     0.29807     0.32208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.28806     5.37750     8.72820    -0.98917    -0.83537    -0.29169
  in kB       1.97445     1.68853     2.74065    -0.31060    -0.26231    -0.09159
  external pressure =        2.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.62 kB
  total pressure  =      4.76 kB
  Total+kin.     4.264       4.352       5.654      -0.174      -0.249      -0.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.73797230 eV

  energy  without entropy=     -462.46371248  energy(sigma->0) =     -462.60084239
 
 d Force = 0.5843495E-01[ 0.337E-01, 0.832E-01]  d Energy = 0.5839071E-01 0.442E-04
 d Force = 0.2060019E+00[ 0.154E+00, 0.258E+00]  d Ewald  = 0.2059916E+00 0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.737972  see above
  kinetic energy EKIN   =        12.608091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.73 K)
  nose potential ES     =       -11.242135
  nose kinetic   EPS    =         0.017943
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354073 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3779: real time    0.5954
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        802.70        795.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time    6.1121: real time    6.5141


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1189
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5512: real time    1.5515
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7273: real time    1.7661

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3608514E-01  (-0.9562441E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0543980 magnetization 

  free energy =  -0.462774057348E+03  energy without entropy=  -0.462499899686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7550228E-05  (-0.7538765E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0543537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  0.7550

  free energy =  -0.462774064898E+03  energy without entropy=  -0.462499906528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8985: real time    0.8987
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0252: real time    1.0416

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.8140705E-07  (-0.1321389E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0543537 magnetization 

  free energy =  -0.462774064979E+03  energy without entropy=  -0.462499907319E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0671
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2261: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.60142  -630.01834  -626.37769    -1.51666    -1.55994     0.09684
  Hartree     4.22985     3.36471     3.35801    -0.35301    -0.33570     0.06964
  E(xc)    -439.23310  -439.18092  -439.15419     0.02286    -0.00137    -0.02358
  Local      23.75243    25.78669    27.22871     1.25951     0.86133    -0.78143
  n-local   375.89275   375.89275   375.89275     0.00000     0.00000     0.00000
  augment    17.09403    17.09403    17.09403     0.00000     0.00000     0.00000
  Kinetic   621.95905   620.31022   618.51448    -0.44081     0.26202     0.33770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.18210     5.33765     8.64462    -1.02811    -0.77366    -0.30082
  in kB       1.94118     1.67602     2.71440    -0.32283    -0.24293    -0.09446
  external pressure =        2.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.66 kB
  total pressure  =      4.77 kB
  Total+kin.     4.261       4.367       5.676      -0.183      -0.232      -0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.77406498 eV

  energy  without entropy=     -462.49990732  energy(sigma->0) =     -462.63698615
 
 d Force = 0.3605852E-01[ 0.109E-01, 0.612E-01]  d Energy = 0.3609268E-01-0.342E-04
 d Force = 0.1561550E+00[ 0.103E+00, 0.209E+00]  d Ewald  = 0.1561450E+00 0.994E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1924


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.774065  see above
  kinetic energy EKIN   =        12.716549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.10 K)
  nose potential ES     =       -11.298037
  nose kinetic   EPS    =         0.000696
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354857 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5798
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6394.18 KBytes
  max/ min on nodes  :        802.46        794.02

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
     LOOP+:  cpu time    5.9974: real time    6.3705


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6121: real time    1.6123
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7890: real time    1.8240

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1273609E-01  (-0.1088570E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0542193 magnetization 

  free energy =  -0.462786800989E+03  energy without entropy=  -0.462512837409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1093
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0930: real time    1.0934
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.2976

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1348027E-04  (-0.1343007E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0542001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579

  free energy =  -0.462786814469E+03  energy without entropy=  -0.462512848408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1287: real time    1.1289
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2725

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1141248E-06  (-0.2406071E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0542001 magnetization 

  free energy =  -0.462786814583E+03  energy without entropy=  -0.462512850776E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0703: real time    0.0703
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.62011  -630.10159  -626.37958    -1.57230    -1.55229     0.12865
  Hartree     4.15072     3.39276     3.32440    -0.36002    -0.36407     0.06856
  E(xc)    -439.22262  -439.17208  -439.14854     0.02307     0.00064    -0.02542
  Local      23.93230    25.76226    27.29840     1.28272     0.97704    -0.82929
  n-local   375.85131   375.85131   375.85131     0.00000     0.00000     0.00000
  augment    17.09282    17.09282    17.09282     0.00000     0.00000     0.00000
  Kinetic   621.83329   620.40228   618.46357    -0.44217     0.22430     0.35114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.10622     5.31627     8.59089    -1.06870    -0.71438    -0.30636
  in kB       1.91735     1.66930     2.69754    -0.33557    -0.22432    -0.09620
  external pressure =        2.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.67 kB
  total pressure  =      4.76 kB
  Total+kin.     4.247       4.361       5.680      -0.194      -0.215      -0.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.78681458 eV

  energy  without entropy=     -462.51285078  energy(sigma->0) =     -462.64983268
 
 d Force = 0.1277973E-01[-0.124E-01, 0.380E-01]  d Energy = 0.1274960E-01 0.301E-04
 d Force = 0.1038381E+00[ 0.503E-01, 0.157E+00]  d Ewald  = 0.1038278E+00 0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.786815  see above
  kinetic energy EKIN   =        12.703644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.70 K)
  nose potential ES     =       -11.278491
  nose kinetic   EPS    =         0.006872
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354790 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5741
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        802.77        794.26

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
     LOOP+:  cpu time    6.3117: real time    6.6835


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6091: real time    1.6093
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7869: real time    1.8219

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1049268E-01  (-0.1077421E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0541645 magnetization 

  free energy =  -0.462776321794E+03  energy without entropy=  -0.462502637838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0481: real time    1.0489
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2542

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1349536E-04  (-0.1350437E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0541565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.462776335289E+03  energy without entropy=  -0.462502653714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1235: real time    0.1349
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0148: real time    1.0150
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1668: real time    1.1788

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1406352E-06  (-0.2075343E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0541565 magnetization 

  free energy =  -0.462776335430E+03  energy without entropy=  -0.462502653333E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2938: real time    0.2941
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.60906  -630.17845  -626.36467    -1.62989    -1.54399     0.16521
  Hartree     4.08135     3.42448     3.30517    -0.36733    -0.39135     0.06597
  E(xc)    -439.21636  -439.17037  -439.14665     0.02330     0.00268    -0.02724
  Local      24.07675    25.72582    27.32670     1.30646     1.08982    -0.87380
  n-local   375.84613   375.84613   375.84613     0.00000     0.00000     0.00000
  augment    17.09248    17.09248    17.09248     0.00000     0.00000     0.00000
  Kinetic   621.72289   620.50341   618.43928    -0.44304     0.18496     0.36216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.08269     5.33201     8.58695    -1.11049    -0.65788    -0.30770
  in kB       1.90996     1.67425     2.69630    -0.34869    -0.20657    -0.09662
  external pressure =        2.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.65 kB
  total pressure  =      4.75 kB
  Total+kin.     4.228       4.340       5.669      -0.208      -0.200      -0.338


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.77633543 eV

  energy  without entropy=     -462.50265333  energy(sigma->0) =     -462.63949438
 
 d Force =-0.1049971E-01[-0.355E-01, 0.145E-01]  d Energy =-0.1047915E-01-0.206E-04
 d Force = 0.5091279E-01[-0.230E-02, 0.104E+00]  d Ewald  = 0.5090284E-01 0.995E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.776335  see above
  kinetic energy EKIN   =        12.570225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.55 K)
  nose potential ES     =       -11.183815
  nose kinetic   EPS    =         0.035929
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353996 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5566
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        803.09        795.47

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
     LOOP+:  cpu time    6.1781: real time    6.5222


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4098: real time    1.4100
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0614: real time    0.0618
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.5869: real time    1.6241

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3283870E-01  (-0.9362784E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0542100 magnetization 

  free energy =  -0.462743496591E+03  energy without entropy=  -0.462470177555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0702: real time    1.0704
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5030387E-05  (-0.5008600E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0542197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807

  free energy =  -0.462743501622E+03  energy without entropy=  -0.462470184049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8945: real time    0.8947
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0390

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.2329671E-08  (-0.1034138E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0542197 magnetization 

  free energy =  -0.462743501619E+03  energy without entropy=  -0.462470184648E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2937: real time    0.2938
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.56940  -630.24787  -626.33411    -1.68870    -1.53443     0.20621
  Hartree     4.02291     3.46279     3.29675    -0.37499    -0.41711     0.06198
  E(xc)    -439.21443  -439.17593  -439.14830     0.02349     0.00476    -0.02897
  Local      24.18483    25.67422    27.31846     1.33067     1.19827    -0.91439
  n-local   375.85632   375.85632   375.85632     0.00000     0.00000     0.00000
  augment    17.09300    17.09300    17.09300     0.00000     0.00000     0.00000
  Kinetic   621.62919   620.61184   618.44075    -0.44359     0.14395     0.37120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.09093     5.36288     8.61138    -1.15312    -0.60456    -0.30397
  in kB       1.91255     1.68394     2.70397    -0.36208    -0.18983    -0.09545
  external pressure =        2.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.61 kB
  total pressure  =      4.71 kB
  Total+kin.     4.198       4.298       5.640      -0.223      -0.184      -0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.74350162 eV

  energy  without entropy=     -462.47018465  energy(sigma->0) =     -462.60684313
 
 d Force =-0.3284159E-01[-0.573E-01,-0.835E-02]  d Energy =-0.3283381E-01-0.778E-05
 d Force =-0.7737818E-03[-0.531E-01, 0.516E-01]  d Ewald  =-0.7831306E-03 0.935E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.743502  see above
  kinetic energy EKIN   =        12.324569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.92 K)
  nose potential ES     =       -11.017293
  nose kinetic   EPS    =         0.083749
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352478 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3771: real time    0.5645
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        803.48        795.35

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time    5.8600: real time    6.2251


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1214
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5515: real time    1.5518
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7278: real time    1.7694

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.5347829E-01  (-0.1068609E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0543583 magnetization 

  free energy =  -0.462690023334E+03  energy without entropy=  -0.462417144495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1883: real time    0.2047
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0599: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3418: real time    1.3590

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7595064E-05  (-0.7601487E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0543826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097

  free energy =  -0.462690030929E+03  energy without entropy=  -0.462417152078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1177
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9280: real time    0.9281
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0468: real time    1.0752

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3370997E-07  (-0.1245861E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0543826 magnetization 

  free energy =  -0.462690030962E+03  energy without entropy=  -0.462417152287E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.50314  -630.30919  -626.28956    -1.74799    -1.52303     0.25121
  Hartree     3.97412     3.50442     3.30153    -0.38289    -0.44109     0.05658
  E(xc)    -439.21696  -439.18817  -439.15292     0.02360     0.00683    -0.03050
  Local      24.25904    25.61114    27.27294     1.35497     1.30136    -0.95015
  n-local   375.88586   375.88586   375.88586     0.00000     0.00000     0.00000
  augment    17.09433    17.09433    17.09433     0.00000     0.00000     0.00000
  Kinetic   621.55343   620.72502   618.46632    -0.44377     0.10138     0.37813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.13519     5.41192     8.66701    -1.19608    -0.55456    -0.29474
  in kB       1.92645     1.69934     2.72144    -0.37557    -0.17413    -0.09255
  external pressure =        2.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.55 kB
  total pressure  =      4.67 kB
  Total+kin.     4.162       4.240       5.594      -0.240      -0.170      -0.311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.69003096 eV

  energy  without entropy=     -462.41715229  energy(sigma->0) =     -462.55359162
 
 d Force =-0.5345430E-01[-0.773E-01,-0.296E-01]  d Energy =-0.5347066E-01 0.164E-04
 d Force =-0.4949364E-01[-0.100E+00, 0.147E-02]  d Ewald  =-0.4950197E-01 0.833E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.690031  see above
  kinetic energy EKIN   =        11.981282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.25 K)
  nose potential ES     =       -10.784974
  nose kinetic   EPS    =         0.143386
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350337 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5665
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        803.12        794.96

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time    6.1001: real time    6.4795


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0371: real time    1.0378
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2137: real time    1.2541

 eigenvalue-minimisations  :   524
 total energy-change (2. order) : 0.7168971E-01  (-0.1033375E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0545907 magnetization 

  free energy =  -0.462618341223E+03  energy without entropy=  -0.462345969077E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1721: real time    0.2071
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0928: real time    1.0931
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3587: real time    1.3915

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2669949E-05  (-0.2663751E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0546285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7225
  0.7225

  free energy =  -0.462618343892E+03  energy without entropy=  -0.462345968250E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8718: real time    0.8720
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9970: real time    1.0143

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4098956E-07  (-0.5933822E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0546285 magnetization 

  free energy =  -0.462618343851E+03  energy without entropy=  -0.462345970354E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2259: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.41298  -630.36205  -626.23308    -1.80707    -1.50921     0.29969
  Hartree     3.93546     3.55135     3.31590    -0.39096    -0.46304     0.04987
  E(xc)    -439.22405  -439.20578  -439.15983     0.02364     0.00888    -0.03182
  Local      24.30085    25.53502    27.19631     1.37907     1.39806    -0.98054
  n-local   375.92788   375.92788   375.92788     0.00000     0.00000     0.00000
  augment    17.09633    17.09633    17.09633     0.00000     0.00000     0.00000
  Kinetic   621.49569   620.84062   618.51338    -0.44362     0.05725     0.38340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.20769     5.47188     8.74541    -1.23894    -0.50806    -0.27940
  in kB       1.94921     1.71817     2.74605    -0.38903    -0.15953    -0.08773
  external pressure =        2.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.47 kB
  total pressure  =      4.61 kB
  Total+kin.     4.118       4.168       5.533      -0.258      -0.157      -0.293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.61834385 eV

  energy  without entropy=     -462.34597035  energy(sigma->0) =     -462.48215710
 
 d Force =-0.7170563E-01[-0.946E-01,-0.488E-01]  d Energy =-0.7168711E-01-0.185E-04
 d Force =-0.9377911E-01[-0.143E+00,-0.446E-01]  d Ewald  =-0.9378656E-01 0.745E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.618344  see above
  kinetic energy EKIN   =        11.559578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.15 K)
  nose potential ES     =       -10.495313
  nose kinetic   EPS    =         0.206304
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347775 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.5606
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        803.63        795.04

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
     LOOP+:  cpu time    5.5526: real time    5.9333


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9303: real time    0.9305
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.1078: real time    1.1477

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.8707930E-01  (-0.9192220E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0548934 magnetization 

  free energy =  -0.462531264588E+03  energy without entropy=  -0.462259450787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2176616E-05  (-0.2161621E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0549490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6700
  0.6700

  free energy =  -0.462531266764E+03  energy without entropy=  -0.462259453568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8598: real time    0.8600
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9858: real time    1.0017

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.5484208E-07  (-0.5296862E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0549490 magnetization 

  free energy =  -0.462531266710E+03  energy without entropy=  -0.462259453147E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3335: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2996
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.30217  -630.40645  -626.16700    -1.86526    -1.49244     0.35106
  Hartree     3.90544     3.60053     3.34106    -0.39915    -0.48280     0.04188
  E(xc)    -439.23557  -439.22699  -439.16867     0.02364     0.01090    -0.03292
  Local      24.31430    25.44972    27.09029     1.40275     1.48749    -1.00492
  n-local   375.98106   375.98106   375.98106     0.00000     0.00000     0.00000
  augment    17.09896    17.09896    17.09896     0.00000     0.00000     0.00000
  Kinetic   621.45597   620.95647   618.57884    -0.44307     0.01189     0.38707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.30650     5.54181     8.84306    -1.28109    -0.46496    -0.25783
  in kB       1.98024     1.74012     2.77672    -0.40226    -0.14600    -0.08096
  external pressure =        2.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.37 kB
  total pressure  =      4.54 kB
  Total+kin.     4.071       4.084       5.461      -0.277      -0.144      -0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.53126671 eV

  energy  without entropy=     -462.25945315  energy(sigma->0) =     -462.39535993
 
 d Force =-0.8710453E-01[-0.109E+00,-0.652E-01]  d Energy =-0.8707714E-01-0.274E-04
 d Force =-0.1324881E+00[-0.180E+00,-0.854E-01]  d Ewald  =-0.1324946E+00 0.649E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.531267  see above
  kinetic energy EKIN   =        11.081259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.29 K)
  nose potential ES     =       -10.158699
  nose kinetic   EPS    =         0.263795
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344911 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.5753
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        803.52        796.09

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time    5.3379: real time    5.7257


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1899: real time    1.1901
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3663: real time    1.4040

 eigenvalue-minimisations  :   628
 total energy-change (2. order) : 0.9932215E-01  (-0.8206546E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0552700 magnetization 

  free energy =  -0.462431944612E+03  energy without entropy=  -0.462160733465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0479: real time    1.0481
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2552

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2723646E-05  (-0.2720047E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0553356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512

  free energy =  -0.462431947336E+03  energy without entropy=  -0.462160735997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1116
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8525: real time    0.8527
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9712: real time    0.9929

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4196772E-07  (-0.5788266E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0553356 magnetization 

  free energy =  -0.462431947294E+03  energy without entropy=  -0.462160736967E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2938
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.17432  -630.44264  -626.09380    -1.92195    -1.47223     0.40470
  Hartree     3.88371     3.65347     3.37344    -0.40727    -0.50010     0.03271
  E(xc)    -439.25114  -439.24991  -439.17960     0.02364     0.01291    -0.03386
  Local      24.30276    25.35447    26.96195     1.42561     1.56875    -1.02296
  n-local   376.04662   376.04662   376.04662     0.00000     0.00000     0.00000
  augment    17.10211    17.10211    17.10211     0.00000     0.00000     0.00000
  Kinetic   621.43323   621.07070   618.65907    -0.44218    -0.03456     0.38962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.43148     5.62332     8.95829    -1.32215    -0.42522    -0.22978
  in kB       2.01948     1.76572     2.81290    -0.41515    -0.13352    -0.07215
  external pressure =        2.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      4.47 kB
  Total+kin.     4.025       3.995       5.383      -0.296      -0.131      -0.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.43194729 eV

  energy  without entropy=     -462.16073697  energy(sigma->0) =     -462.29634213
 
 d Force =-0.9930890E-01[-0.120E+00,-0.786E-01]  d Energy =-0.9931942E-01 0.105E-04
 d Force =-0.1648594E+00[-0.210E+00,-0.120E+00]  d Ewald  =-0.1648649E+00 0.552E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.431947  see above
  kinetic energy EKIN   =        10.568723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.36 K)
  nose potential ES     =        -9.786923
  nose kinetic   EPS    =         0.308313
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341835 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3792: real time    0.5773
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        803.95        796.33

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.985
     LOOP+:  cpu time    5.5578: real time    5.9351


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0457: real time    1.0460
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2224: real time    1.2590

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.1081599E+00  (-0.7475690E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0556970 magnetization 

  free energy =  -0.462323787457E+03  energy without entropy=  -0.462053208014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0706: real time    1.0709
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2211638E-05  (-0.2232664E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0557621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.462323789669E+03  energy without entropy=  -0.462053212021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8271: real time    0.8273
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9549: real time    0.9725

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.4065578E-07  (-0.4654080E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0557621 magnetization 

  free energy =  -0.462323789628E+03  energy without entropy=  -0.462053211204E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.03324  -630.47107  -626.01595    -1.97661    -1.44818     0.45994
  Hartree     3.86862     3.70731     3.41353    -0.41516    -0.51480     0.02247
  E(xc)    -439.27011  -439.27284  -439.19309     0.02364     0.01489    -0.03463
  Local      24.27107    25.25311    26.81428     1.44737     1.64121    -1.03439
  n-local   376.12271   376.12271   376.12271     0.00000     0.00000     0.00000
  augment    17.10557    17.10557    17.10557     0.00000     0.00000     0.00000
  Kinetic   621.42619   621.18163   618.75007    -0.44093    -0.08174     0.39112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.57933     5.71494     9.08563    -1.36169    -0.38861    -0.19550
  in kB       2.06591     1.79449     2.85288    -0.42757    -0.12202    -0.06139
  external pressure =        2.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.40 kB
  Total+kin.     3.982       3.906       5.301      -0.315      -0.120      -0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.32378963 eV

  energy  without entropy=     -462.05321120  energy(sigma->0) =     -462.18850042
 
 d Force =-0.1081615E+00[-0.128E+00,-0.886E-01]  d Energy =-0.1081577E+00-0.382E-05
 d Force =-0.1904921E+00[-0.233E+00,-0.148E+00]  d Ewald  =-0.1904969E+00 0.476E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2450


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.323790  see above
  kinetic energy EKIN   =        10.043239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.04 K)
  nose potential ES     =        -9.392622
  nose kinetic   EPS    =         0.334460
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338713 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3782: real time    0.6813
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        803.95        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
     LOOP+:  cpu time    5.4187: real time    5.9424


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.7640: real time    0.7642
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.9405: real time    0.9773

 eigenvalue-minimisations  :   332
 total energy-change (2. order) : 0.1137763E+00  (-0.6540181E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0561451 magnetization 

  free energy =  -0.462210013381E+03  energy without entropy=  -0.461940083225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1235
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.1866: real time    1.1868
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3835: real time    1.4053

 eigenvalue-minimisations  :   632
 total energy-change (2. order) :-0.1789196E-05  (-0.1771601E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0562165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719

  free energy =  -0.462210015170E+03  energy without entropy=  -0.461940083413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.7765: real time    0.7774
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.8940: real time    0.9209

 eigenvalue-minimisations  :   340
 total energy-change (2. order) : 0.6334540E-07  (-0.4251435E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0562165 magnetization 

  free energy =  -0.462210015107E+03  energy without entropy=  -0.461940084578E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.88272  -630.49233  -625.93587    -2.02876    -1.41994     0.51612
  Hartree     3.85950     3.76331     3.45813    -0.42272    -0.52678     0.01126
  E(xc)    -439.29158  -439.29449  -439.20959     0.02365     0.01681    -0.03526
  Local      24.22312    25.14535    26.65405     1.46781     1.70430    -1.03904
  n-local   376.20492   376.20492   376.20492     0.00000     0.00000     0.00000
  augment    17.10925    17.10925    17.10925     0.00000     0.00000     0.00000
  Kinetic   621.43312   621.28794   618.84806    -0.43942    -0.12939     0.39190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.74413     5.81246     9.21746    -1.39945    -0.35500    -0.15501
  in kB       2.11765     1.82511     2.89428    -0.43943    -0.11147    -0.04867
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.33 kB
  Total+kin.     3.943       3.819       5.220      -0.334      -0.108      -0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.21001511 eV

  energy  without entropy=     -461.94008458  energy(sigma->0) =     -462.07504984
 
 d Force =-0.1137723E+00[-0.132E+00,-0.954E-01]  d Energy =-0.1137745E+00 0.225E-05
 d Force =-0.2093351E+00[-0.249E+00,-0.169E+00]  d Ewald  =-0.2093389E+00 0.375E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.210015  see above
  kinetic energy EKIN   =         9.523624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.89 K)
  nose potential ES     =        -8.988759
  nose kinetic   EPS    =         0.339536
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335614 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3791: real time    0.6031
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        803.63        796.41

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
     LOOP+:  cpu time    5.2093: real time    5.6306


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.1546: real time    1.1548
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3310: real time    1.3741

 eigenvalue-minimisations  :   604
 total energy-change (2. order) : 0.1163171E+00  (-0.6078770E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0566172 magnetization 

  free energy =  -0.462093698105E+03  energy without entropy=  -0.461824417491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1089
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2690

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2272263E-05  (-0.2272375E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0566938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758

  free energy =  -0.462093700377E+03  energy without entropy=  -0.461824419672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8679: real time    0.8681
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9978: real time    1.0139

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.2729530E-07  (-0.4466874E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0566938 magnetization 

  free energy =  -0.462093700350E+03  energy without entropy=  -0.461824419624E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0648
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2938: real time    0.2941
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.72645  -630.50711  -625.85577    -2.07803    -1.38721     0.57260
  Hartree     3.85479     3.81885     3.50757    -0.42980    -0.53599    -0.00079
  E(xc)    -439.31456  -439.31419  -439.22919     0.02365     0.01861    -0.03572
  Local      24.16370    25.03493    26.48411     1.48673     1.75759    -1.03686
  n-local   376.29806   376.29806   376.29806     0.00000     0.00000     0.00000
  augment    17.11312    17.11312    17.11312     0.00000     0.00000     0.00000
  Kinetic   621.45224   621.38877   618.94960    -0.43777    -0.17706     0.39205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.92940     5.92093     9.35601    -1.43522    -0.32407    -0.10872
  in kB       2.17583     1.85917     2.93778    -0.45066    -0.10176    -0.03414
  external pressure =        2.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.27 kB
  Total+kin.     3.914       3.739       5.143      -0.352      -0.098      -0.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.09370035 eV

  energy  without entropy=     -461.82441962  energy(sigma->0) =     -461.95905999
 
 d Force =-0.1163006E+00[-0.134E+00,-0.990E-01]  d Energy =-0.1163148E+00 0.142E-04
 d Force =-0.2215924E+00[-0.259E+00,-0.184E+00]  d Ewald  =-0.2215953E+00 0.298E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.093700  see above
  kinetic energy EKIN   =         9.025623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.42 K)
  nose potential ES     =        -8.588157
  nose kinetic   EPS    =         0.323632
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332603 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3777: real time    0.5602
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        803.71        796.33

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.984
     LOOP+:  cpu time    5.5681: real time    5.9357


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1482: real time    1.1484
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.3248: real time    1.3608

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.1159442E+00  (-0.5805934E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0571114 magnetization 

  free energy =  -0.461977756141E+03  energy without entropy=  -0.461709115606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1089
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0637: real time    1.0639
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2682

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.2053096E-05  (-0.2062067E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0571805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6576
  0.6576

  free energy =  -0.461977758194E+03  energy without entropy=  -0.461709115878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8497: real time    0.8499
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9759: real time    0.9915

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4169442E-07  (-0.4391967E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0571805 magnetization 

  free energy =  -0.461977758152E+03  energy without entropy=  -0.461709117163E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2157: real time    0.2158
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.56788  -630.51610  -625.77766    -2.12407    -1.34978     0.62878
  Hartree     3.85369     3.87518     3.55886    -0.43621    -0.54236    -0.01356
  E(xc)    -439.33816  -439.33194  -439.25152     0.02364     0.02029    -0.03603
  Local      24.09662    24.92173    26.31039     1.50384     1.80069    -1.02794
  n-local   376.38882   376.38882   376.38882     0.00000     0.00000     0.00000
  augment    17.11705    17.11705    17.11705     0.00000     0.00000     0.00000
  Kinetic   621.48141   621.48293   619.05156    -0.43599    -0.22447     0.39185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12006     6.02618     9.48602    -1.46879    -0.29563    -0.05691
  in kB       2.23569     1.89222     2.97861    -0.46120    -0.09283    -0.01787
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.21 kB
  Total+kin.     3.893       3.665       5.068      -0.369      -0.088      -0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.97775815 eV

  energy  without entropy=     -461.70911716  energy(sigma->0) =     -461.84343766
 
 d Force =-0.1159534E+00[-0.132E+00,-0.997E-01]  d Energy =-0.1159422E+00-0.112E-04
 d Force =-0.2276838E+00[-0.263E+00,-0.192E+00]  d Ewald  =-0.2276859E+00 0.207E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.977758  see above
  kinetic energy EKIN   =         8.561752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.01 K)
  nose potential ES     =        -8.203109
  nose kinetic   EPS    =         0.289341
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329775 eV

  maximum distance moved by ions :      0.98E-03

    WAVPRE:  cpu time    0.3782: real time    0.5628
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6406.48 KBytes
  max/ min on nodes  :        803.95        796.91

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.985
     LOOP+:  cpu time    5.5377: real time    5.8963


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9533: real time    0.9535
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.1294: real time    1.1706

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1129474E+00  (-0.5865952E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0575985 magnetization 

  free energy =  -0.461864810785E+03  energy without entropy=  -0.461596787189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2065: real time    0.2405
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1480: real time    1.1485
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4477: real time    1.4830

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.1810426E-05  (-0.1815733E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0576615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.461864812595E+03  energy without entropy=  -0.461596789249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1107
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8048: real time    0.8050
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9302: real time    0.9430

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3758441E-07  (-0.3798287E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0576615 magnetization 

  free energy =  -0.461864812558E+03  energy without entropy=  -0.461596789302E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.41017  -630.51998  -625.70329    -2.16662    -1.30744     0.68408
  Hartree     3.85470     3.92989     3.61256    -0.44182    -0.54583    -0.02697
  E(xc)    -439.36158  -439.34813  -439.27572     0.02363     0.02184    -0.03621
  Local      24.02622    24.80924    26.13479     1.51892     1.83331    -1.01242
  n-local   376.47860   376.47860   376.47860     0.00000     0.00000     0.00000
  augment    17.12093    17.12093    17.12093     0.00000     0.00000     0.00000
  Kinetic   621.51842   621.56992   619.15121    -0.43424    -0.27125     0.39146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31563     6.12897     9.60760    -1.50014    -0.26937    -0.00005
  in kB       2.29710     1.92449     3.01678    -0.47104    -0.08458    -0.00002
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.16 kB
  Total+kin.     3.879       3.600       5.000      -0.385      -0.078      -0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86481256 eV

  energy  without entropy=     -461.59678930  energy(sigma->0) =     -461.73080093
 
 d Force =-0.1129588E+00[-0.128E+00,-0.977E-01]  d Energy =-0.1129456E+00-0.132E-04
 d Force =-0.2281911E+00[-0.261E+00,-0.195E+00]  d Ewald  =-0.2281931E+00 0.199E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2252


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.864813  see above
  kinetic energy EKIN   =         8.141493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.95 K)
  nose potential ES     =        -7.845069
  nose kinetic   EPS    =         0.241231
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327157 eV

  maximum distance moved by ions :      0.98E-03

    WAVPRE:  cpu time    0.3787: real time    0.5643
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.00 KBytes
  max/ min on nodes  :        804.30        796.21

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.986
     LOOP+:  cpu time    5.4866: real time    5.8869


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3416: real time    1.3418
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.5179: real time    1.5568

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1076624E+00  (-0.5857847E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0580687 magnetization 

  free energy =  -0.461757150194E+03  energy without entropy=  -0.461489711482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0474: real time    1.0476
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2362: real time    1.2555

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2736017E-05  (-0.2742985E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0581242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.461757152930E+03  energy without entropy=  -0.461489713726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8167: real time    0.8169
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9307: real time    0.9614

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2367187E-07  (-0.5210893E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0581242 magnetization 

  free energy =  -0.461757152907E+03  energy without entropy=  -0.461489714524E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2157: real time    0.2158
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2939: real time    0.2942
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.25614  -630.51937  -625.63417    -2.20546    -1.26007     0.73797
  Hartree     3.85730     3.98432     3.66589    -0.44650    -0.54634    -0.04093
  E(xc)    -439.38415  -439.36331  -439.30061     0.02363     0.02328    -0.03627
  Local      23.95559    24.69702    25.96226     1.53174     1.85518    -0.99045
  n-local   376.55621   376.55621   376.55621     0.00000     0.00000     0.00000
  augment    17.12465    17.12465    17.12465     0.00000     0.00000     0.00000
  Kinetic   621.56110   621.64905   619.24627    -0.43247    -0.31715     0.39107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.50308     6.21709     9.70901    -1.52906    -0.24510     0.06139
  in kB       2.35596     1.95216     3.04862    -0.48012    -0.07696     0.01928
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.12 kB
  Total+kin.     3.873       3.540       4.935      -0.401      -0.068      -0.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75715291 eV

  energy  without entropy=     -461.48971452  energy(sigma->0) =     -461.62343372
 
 d Force =-0.1076438E+00[-0.122E+00,-0.933E-01]  d Energy =-0.1076597E+00 0.159E-04
 d Force =-0.2237619E+00[-0.255E+00,-0.192E+00]  d Ewald  =-0.2237633E+00 0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1935


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.757153  see above
  kinetic energy EKIN   =         7.771625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.46 K)
  nose potential ES     =        -7.524416
  nose kinetic   EPS    =         0.185178
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324766 eV

  maximum distance moved by ions :      0.97E-03

    WAVPRE:  cpu time    0.3780: real time    0.5522
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6404.96 KBytes
  max/ min on nodes  :        804.49        796.56

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.987
     LOOP+:  cpu time    5.6710: real time    6.0186


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5412: real time    1.5415
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7172: real time    1.7541

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1003721E+00  (-0.5654590E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0585069 magnetization 

  free energy =  -0.461656780793E+03  energy without entropy=  -0.461389885264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0322: real time    1.0324
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2214: real time    1.2388

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4632361E-05  (-0.4649794E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0585515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6778
  0.6778

  free energy =  -0.461656785425E+03  energy without entropy=  -0.461389890088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1068
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8275: real time    0.8276
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9513: real time    0.9620

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1013359E-07  (-0.7285205E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0585515 magnetization 

  free energy =  -0.461656785435E+03  energy without entropy=  -0.461389890565E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.10825  -630.51478  -625.57155    -2.24039    -1.20754     0.78996
  Hartree     3.86005     4.03625     3.71966    -0.45012    -0.54388    -0.05541
  E(xc)    -439.40539  -439.37800  -439.32497     0.02365     0.02462    -0.03625
  Local      23.88848    24.58817    25.79364     1.54213     1.86613    -0.96228
  n-local   376.63210   376.63210   376.63210     0.00000     0.00000     0.00000
  augment    17.12809    17.12809    17.12809     0.00000     0.00000     0.00000
  Kinetic   621.60723   621.72020   619.33477    -0.43092    -0.36190     0.39087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.69081     6.30053     9.80024    -1.55565    -0.22257     0.12690
  in kB       2.41491     1.97836     3.07727    -0.48847    -0.06989     0.03985
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.59 kB
  total pressure  =      4.08 kB
  Total+kin.     3.876       3.491       4.879      -0.415      -0.059      -0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65678544 eV

  energy  without entropy=     -461.38989056  energy(sigma->0) =     -461.52333800
 
 d Force =-0.1003775E+00[-0.114E+00,-0.868E-01]  d Energy =-0.1003675E+00-0.101E-04
 d Force =-0.2150833E+00[-0.245E+00,-0.185E+00]  d Ewald  =-0.2150843E+00 0.104E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.656785  see above
  kinetic energy EKIN   =         7.456703
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.68 K)
  nose potential ES     =        -7.250286
  nose kinetic   EPS    =         0.127663
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322705 eV

  maximum distance moved by ions :      0.97E-03

    WAVPRE:  cpu time    0.3789: real time    0.5422
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6404.84 KBytes
  max/ min on nodes  :        804.92        796.88

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.989
     LOOP+:  cpu time    5.8722: real time    6.2025


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.3153: real time    1.3156
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4912: real time    1.5267

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.9155785E-01  (-0.5051825E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0588964 magnetization 

  free energy =  -0.461565227576E+03  energy without entropy=  -0.461298826220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1135
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0474: real time    1.0475
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2549

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2249469E-05  (-0.2247385E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0589418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.461565229826E+03  energy without entropy=  -0.461298828453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8003: real time    0.8006
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9238: real time    0.9391

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.2401293E-07  (-0.4287135E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0589418 magnetization 

  free energy =  -0.461565229802E+03  energy without entropy=  -0.461298828549E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.96866  -630.50666  -625.51642    -2.27125    -1.14977     0.83960
  Hartree     3.86290     4.08726     3.77130    -0.45255    -0.53849    -0.07033
  E(xc)    -439.42494  -439.39253  -439.34778     0.02368     0.02587    -0.03615
  Local      23.82690    24.48170    25.63305     1.54983     1.86608    -0.92811
  n-local   376.70178   376.70178   376.70178     0.00000     0.00000     0.00000
  augment    17.13122    17.13122    17.13122     0.00000     0.00000     0.00000
  Kinetic   621.65497   621.78308   619.41536    -0.42953    -0.40527     0.39091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.87267     6.37435     9.87701    -1.57981    -0.20158     0.19592
  in kB       2.47201     2.00154     3.10138    -0.49606    -0.06330     0.06152
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.53 kB
  total pressure  =      4.06 kB
  Total+kin.     3.888       3.452       4.831      -0.427      -0.050      -0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56522980 eV

  energy  without entropy=     -461.29882855  energy(sigma->0) =     -461.43202918
 
 d Force =-0.9156079E-01[-0.105E+00,-0.786E-01]  d Energy =-0.9155563E-01-0.516E-05
 d Force =-0.2028512E+00[-0.231E+00,-0.174E+00]  d Ewald  =-0.2028516E+00 0.469E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.565230  see above
  kinetic energy EKIN   =         7.199569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.69 K)
  nose potential ES     =        -7.030458
  nose kinetic   EPS    =         0.075130
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320989 eV

  maximum distance moved by ions :      0.97E-03

    WAVPRE:  cpu time    0.3780: real time    0.5583
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        804.77        796.84

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.991
     LOOP+:  cpu time    5.6411: real time    5.9775


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3653: real time    1.3655
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5410: real time    1.5767

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.8150031E-01  (-0.4785677E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0592566 magnetization 

  free energy =  -0.461483729518E+03  energy without entropy=  -0.461217766131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1126
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2245766E-05  (-0.2249996E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0592957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.461483731764E+03  energy without entropy=  -0.461217768353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8165: real time    0.8166
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9422: real time    0.9615

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1460876E-07  (-0.4028881E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0592957 magnetization 

  free energy =  -0.461483731749E+03  energy without entropy=  -0.461217769157E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3362: real time    0.3364
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2934: real time    0.2936
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.83917  -630.49531  -625.46955    -2.29790    -1.08669     0.88649
  Hartree     3.86436     4.13533     3.82204    -0.45365    -0.53006    -0.08562
  E(xc)    -439.44256  -439.40708  -439.36831     0.02375     0.02701    -0.03601
  Local      23.77410    24.38007    25.48032     1.55462     1.85480    -0.88830
  n-local   376.76404   376.76404   376.76404     0.00000     0.00000     0.00000
  augment    17.13405    17.13405    17.13405     0.00000     0.00000     0.00000
  Kinetic   621.70231   621.83840   619.48686    -0.42850    -0.44709     0.39141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04565     6.43801     9.93796    -1.60168    -0.18202     0.26797
  in kB       2.52633     2.02153     3.12051    -0.50293    -0.05715     0.08414
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.48 kB
  total pressure  =      4.04 kB
  Total+kin.     3.908       3.422       4.792      -0.439      -0.041      -0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48373175 eV

  energy  without entropy=     -461.21776916  energy(sigma->0) =     -461.35075045
 
 d Force =-0.8150107E-01[-0.940E-01,-0.690E-01]  d Energy =-0.8149805E-01-0.301E-05
 d Force =-0.1877188E+00[-0.215E+00,-0.160E+00]  d Ewald  =-0.1877193E+00 0.508E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.483732  see above
  kinetic energy EKIN   =         7.001931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  217.55 K)
  nose potential ES     =        -6.871285
  nose kinetic   EPS    =         0.033419
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319667 eV

  maximum distance moved by ions :      0.97E-03

    WAVPRE:  cpu time    0.3781: real time    0.5549
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        805.04        796.99

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.994
     LOOP+:  cpu time    5.7263: real time    6.0691


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3142: real time    1.3143
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4902: real time    1.5255

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.7045324E-01  (-0.4500564E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0595776 magnetization 

  free energy =  -0.461413278525E+03  energy without entropy=  -0.461147692813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2826

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2190958E-05  (-0.2184947E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0596047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916

  free energy =  -0.461413280716E+03  energy without entropy=  -0.461147696528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8112: real time    0.8113
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9352: real time    0.9518

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1729450E-07  (-0.4484629E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0596047 magnetization 

  free energy =  -0.461413280699E+03  energy without entropy=  -0.461147695564E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.72129  -630.48091  -625.43150    -2.32019    -1.01825     0.93025
  Hartree     3.86470     4.18191     3.86976    -0.45332    -0.51861    -0.10118
  E(xc)    -439.45805  -439.42158  -439.38619     0.02383     0.02803    -0.03581
  Local      23.73124    24.28208    25.33853     1.55625     1.83223    -0.84313
  n-local   376.81964   376.81964   376.81964     0.00000     0.00000     0.00000
  augment    17.13652    17.13652    17.13652     0.00000     0.00000     0.00000
  Kinetic   621.74757   621.88614   619.54852    -0.42777    -0.48715     0.39231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20884     6.49231     9.98378    -1.62121    -0.16374     0.34245
  in kB       2.57757     2.03858     3.13490    -0.50906    -0.05142     0.10753
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.45 kB
  total pressure  =      4.03 kB
  Total+kin.     3.936       3.402       4.761      -0.449      -0.032      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41328070 eV

  energy  without entropy=     -461.14769556  energy(sigma->0) =     -461.28048813
 
 d Force =-0.7046099E-01[-0.826E-01,-0.583E-01]  d Energy =-0.7045105E-01-0.994E-05
 d Force =-0.1703231E+00[-0.197E+00,-0.144E+00]  d Ewald  =-0.1703239E+00 0.866E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.413281  see above
  kinetic energy EKIN   =         6.864825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.29 K)
  nose potential ES     =        -6.777651
  nose kinetic   EPS    =         0.007322
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318784 eV

  maximum distance moved by ions :      0.98E-03

    WAVPRE:  cpu time    0.3784: real time    0.5367
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        805.23        797.38

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.997
     LOOP+:  cpu time    5.6656: real time    5.9951


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4729: real time    1.4731
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6494: real time    1.6865

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.5874337E-01  (-0.4477351E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0598461 magnetization 

  free energy =  -0.461354537341E+03  energy without entropy=  -0.461089265380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0480: real time    1.0482
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2521

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2379038E-05  (-0.2373040E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0598657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852

  free energy =  -0.461354539720E+03  energy without entropy=  -0.461089267400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1103
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8162: real time    0.8165
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9398: real time    0.9551

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1111539E-07  (-0.4119531E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0598657 magnetization 

  free energy =  -0.461354539709E+03  energy without entropy=  -0.461089268668E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.61626  -630.46353  -625.40265    -2.33797    -0.94439     0.97055
  Hartree     3.86246     4.22528     3.91576    -0.45145    -0.50410    -0.11705
  E(xc)    -439.47123  -439.43578  -439.40122     0.02394     0.02890    -0.03554
  Local      23.70098    24.18954    25.20699     1.55449     1.79816    -0.79287
  n-local   376.86284   376.86284   376.86284     0.00000     0.00000     0.00000
  augment    17.13860    17.13860    17.13860     0.00000     0.00000     0.00000
  Kinetic   621.78900   621.92716   619.59963    -0.42758    -0.52522     0.39388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35490     6.53263    10.00845    -1.63857    -0.14665     0.41896
  in kB       2.62343     2.05124     3.14265    -0.51451    -0.04605     0.13155
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.43 kB
  total pressure  =      4.03 kB
  Total+kin.     3.970       3.391       4.736      -0.459      -0.023       0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35453971 eV

  energy  without entropy=     -461.08926867  energy(sigma->0) =     -461.22190419
 
 d Force =-0.5875568E-01[-0.707E-01,-0.468E-01]  d Energy =-0.5874099E-01-0.147E-04
 d Force =-0.1512624E+00[-0.177E+00,-0.125E+00]  d Ewald  =-0.1512633E+00 0.844E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1937


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.354540  see above
  kinetic energy EKIN   =         6.788877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  210.93 K)
  nose potential ES     =        -6.752942
  nose kinetic   EPS    =         0.000239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318365 eV

  maximum distance moved by ions :      0.98E-03

    WAVPRE:  cpu time    0.3778: real time    0.5452
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        804.92        797.15

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.000
     LOOP+:  cpu time    5.8122: real time    6.1317


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.4130: real time    1.4164
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5888: real time    1.6335

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.4663563E-01  (-0.4478433E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600668 magnetization 

  free energy =  -0.461307904092E+03  energy without entropy=  -0.461042879134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.2370: real time    1.2372
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4277: real time    1.4460

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.1753820E-05  (-0.1751367E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015

  free energy =  -0.461307905846E+03  energy without entropy=  -0.461042884246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8201: real time    0.8203
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9429: real time    0.9645

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1199396E-07  (-0.2951290E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600779 magnetization 

  free energy =  -0.461307905834E+03  energy without entropy=  -0.461042882752E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2940
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.52507  -630.44309  -625.38318    -2.35108    -0.86508     1.00707
  Hartree     3.85847     4.26696     3.95809    -0.44789    -0.48646    -0.13316
  E(xc)    -439.48195  -439.44931  -439.41339     0.02405     0.02960    -0.03519
  Local      23.68338    24.10085    25.08809     1.54900     1.75240    -0.73783
  n-local   376.89687   376.89687   376.89687     0.00000     0.00000     0.00000
  augment    17.14027    17.14027    17.14027     0.00000     0.00000     0.00000
  Kinetic   621.82545   621.96187   619.63999    -0.42777    -0.56106     0.39596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48592     6.56293    10.01525    -1.65368    -0.13059     0.49685
  in kB       2.66458     2.06076     3.14478    -0.51925    -0.04101     0.15601
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.42 kB
  total pressure  =      4.04 kB
  Total+kin.     4.012       3.390       4.721      -0.467      -0.014       0.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30790583 eV

  energy  without entropy=     -461.04288275  energy(sigma->0) =     -461.17539429
 
 d Force =-0.4664583E-01[-0.584E-01,-0.349E-01]  d Energy =-0.4663388E-01-0.120E-04
 d Force =-0.1310969E+00[-0.157E+00,-0.106E+00]  d Ewald  =-0.1310981E+00 0.112E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.307906  see above
  kinetic energy EKIN   =         6.774578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  210.48 K)
  nose potential ES     =        -6.799036
  nose kinetic   EPS    =         0.013948
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318416 eV

  maximum distance moved by ions :      0.99E-03

    WAVPRE:  cpu time    0.3791: real time    0.5867
    FEWALD:  cpu time    0.0239: real time    0.0245

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.57        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.003
     LOOP+:  cpu time    5.9387: real time    6.3375


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5335: real time    1.5338
       DOS:  cpu time    0.0025: real time    0.0046
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7092: real time    1.7515

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3435725E-01  (-0.5022446E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0602341 magnetization 

  free energy =  -0.461273548595E+03  energy without entropy=  -0.461008707630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0811: real time    1.0813
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2698: real time    1.2854

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4234218E-05  (-0.4229175E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0602374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.6363

  free energy =  -0.461273552829E+03  energy without entropy=  -0.461008711605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9285: real time    0.9291
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0556: real time    1.0712

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3957530E-07  (-0.7830018E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0602374 magnetization 

  free energy =  -0.461273552869E+03  energy without entropy=  -0.461008712960E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.44846  -630.41940  -625.37311    -2.35934    -0.78030     1.03952
  Hartree     3.85123     4.30561     3.99826    -0.44254    -0.46560    -0.14943
  E(xc)    -439.49015  -439.46180  -439.42275     0.02417     0.03014    -0.03475
  Local      23.68066    24.01713    24.98045     1.53950     1.69470    -0.67840
  n-local   376.92263   376.92263   376.92263     0.00000     0.00000     0.00000
  augment    17.14152    17.14152    17.14152     0.00000     0.00000     0.00000
  Kinetic   621.85529   621.99137   619.66953    -0.42852    -0.59450     0.39865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60121     6.58556    10.00504    -1.66672    -0.11557     0.57559
  in kB       2.70078     2.06786     3.14158    -0.52335    -0.03629     0.18074
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.42 kB
  total pressure  =      4.06 kB
  Total+kin.     4.060       3.400       4.713      -0.475      -0.005       0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27355287 eV

  energy  without entropy=     -461.00871296  energy(sigma->0) =     -461.14113291
 
 d Force =-0.3435197E-01[-0.462E-01,-0.225E-01]  d Energy =-0.3435297E-01 0.992E-06
 d Force =-0.1103626E+00[-0.136E+00,-0.849E-01]  d Ewald  =-0.1103642E+00 0.153E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2173


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.273553  see above
  kinetic energy EKIN   =         6.822451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  211.97 K)
  nose potential ES     =        -6.916287
  nose kinetic   EPS    =         0.048465
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318924 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3788: real time    0.5992
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        805.59        797.93

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.006
     LOOP+:  cpu time    6.0102: real time    6.5032


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1270
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6091: real time    1.6093
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7850: real time    1.8318

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2218972E-01  (-0.5393375E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0603486 magnetization 

  free energy =  -0.461251363109E+03  energy without entropy=  -0.460986638373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1318
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0571: real time    1.0573
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2451: real time    1.2823

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5774272E-05  (-0.5775653E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0603444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794

  free energy =  -0.461251368884E+03  energy without entropy=  -0.460986647686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8741: real time    0.8745
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0041: real time    1.0224

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4548201E-07  (-0.7767186E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0603444 magnetization 

  free energy =  -0.461251368929E+03  energy without entropy=  -0.460986645844E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38695  -630.39214  -625.37230    -2.36255    -0.69004     1.06764
  Hartree     3.84189     4.34248     4.03462    -0.43535    -0.44149    -0.16588
  E(xc)    -439.49587  -439.47291  -439.42938     0.02428     0.03050    -0.03422
  Local      23.69208    23.93678    24.88572     1.52569     1.62482    -0.61477
  n-local   376.94460   376.94460   376.94460     0.00000     0.00000     0.00000
  augment    17.14232    17.14232    17.14232     0.00000     0.00000     0.00000
  Kinetic   621.87770   622.01627   619.68844    -0.42966    -0.62519     0.40170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70428     6.60591     9.98253    -1.67759    -0.10140     0.65447
  in kB       2.73314     2.07425     3.13451    -0.52676    -0.03184     0.20550
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.44 kB
  total pressure  =      4.08 kB
  Total+kin.     4.116       3.422       4.715      -0.481       0.005       0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25136893 eV

  energy  without entropy=     -460.98664584  energy(sigma->0) =     -461.11900739
 
 d Force =-0.2217424E-01[-0.342E-01,-0.102E-01]  d Energy =-0.2218394E-01 0.970E-05
 d Force =-0.8957653E-01[-0.115E+00,-0.639E-01]  d Ewald  =-0.8957861E-01 0.207E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.251369  see above
  kinetic energy EKIN   =         6.932997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.40 K)
  nose potential ES     =        -7.103513
  nose kinetic   EPS    =         0.102009
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319876 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3776: real time    0.5480
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6405.47 KBytes
  max/ min on nodes  :        805.70        797.97

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.009
     LOOP+:  cpu time    6.1456: real time    6.5353


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1174
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.5994: real time    1.5996
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7751: real time    1.8123

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1038069E-01  (-0.5537580E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604166 magnetization 

  free energy =  -0.461240988193E+03  energy without entropy=  -0.460976320064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1095
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0375: real time    1.0377
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2280: real time    1.2415

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5862507E-05  (-0.5851494E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  0.6108

  free energy =  -0.461240994056E+03  energy without entropy=  -0.460976325286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1127
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8738: real time    0.8741
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9914: real time    1.0157

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4138656E-07  (-0.8632374E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604007 magnetization 

  free energy =  -0.461240994097E+03  energy without entropy=  -0.460976327400E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0647
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.34084  -630.36086  -625.38042    -2.36051    -0.59433     1.09118
  Hartree     3.82894     4.37649     4.06884    -0.42618    -0.41400    -0.18242
  E(xc)    -439.49927  -439.48238  -439.43336     0.02437     0.03067    -0.03361
  Local      23.71949    23.86040    24.80185     1.50721     1.54249    -0.54740
  n-local   376.95845   376.95845   376.95845     0.00000     0.00000     0.00000
  augment    17.14270    17.14270    17.14270     0.00000     0.00000     0.00000
  Kinetic   621.89139   622.03784   619.69723    -0.43127    -0.65288     0.40523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78937     6.62116     9.94380    -1.68638    -0.08805     0.73298
  in kB       2.75986     2.07904     3.12235    -0.52952    -0.02765     0.23015
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.47 kB
  total pressure  =      4.12 kB
  Total+kin.     4.179       3.457       4.726      -0.487       0.015       0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24099410 eV

  energy  without entropy=     -460.97632740  energy(sigma->0) =     -461.10866075
 
 d Force =-0.1039198E-01[-0.227E-01, 0.188E-02]  d Energy =-0.1037483E-01-0.172E-04
 d Force =-0.6926367E-01[-0.954E-01,-0.431E-01]  d Ewald  =-0.6926606E-01 0.239E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.240994  see above
  kinetic energy EKIN   =         7.106649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.80 K)
  nose potential ES     =        -7.357984
  nose kinetic   EPS    =         0.171055
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321275 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3799: real time    0.5826
    FEWALD:  cpu time    0.0234: real time    0.0245

 real space projection operators:
  total allocation   :       6405.04 KBytes
  max/ min on nodes  :        805.82        797.15

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.012
     LOOP+:  cpu time    5.9895: real time    6.3683


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5666: real time    1.5668
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7428: real time    1.7832

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7706116E-03  (-0.6053586E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604393 magnetization 

  free energy =  -0.461241764668E+03  energy without entropy=  -0.460977094117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1150
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0361: real time    1.0363
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2269: real time    1.2440

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5774777E-05  (-0.5762764E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5732
  0.5732

  free energy =  -0.461241770442E+03  energy without entropy=  -0.460977103561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8955: real time    0.8957
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0216: real time    1.0377

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5185166E-07  (-0.7777697E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604105 magnetization 

  free energy =  -0.461241770494E+03  energy without entropy=  -0.460977101761E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.31020  -630.32499  -625.39699    -2.35300    -0.49322     1.10992
  Hartree     3.81395     4.40897     4.09952    -0.41494    -0.38309    -0.19901
  E(xc)    -439.50057  -439.48999  -439.43482     0.02445     0.03066    -0.03289
  Local      23.76118    23.78616    24.72969     1.48367     1.44744    -0.47654
  n-local   376.95909   376.95909   376.95909     0.00000     0.00000     0.00000
  augment    17.14272    17.14272    17.14272     0.00000     0.00000     0.00000
  Kinetic   621.89585   622.05696   619.69696    -0.43316    -0.67719     0.40883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.85052     6.62742     9.88466    -1.69298    -0.07540     0.81030
  in kB       2.77906     2.08101     3.10378    -0.53159    -0.02368     0.25443
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.51 kB
  total pressure  =      4.16 kB
  Total+kin.     4.247       3.502       4.745      -0.491       0.025       0.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24177049 eV

  energy  without entropy=     -460.97710176  energy(sigma->0) =     -461.10943613
 
 d Force = 0.7727801E-03[-0.119E-01, 0.134E-01]  d Energy = 0.7763968E-03-0.362E-05
 d Force =-0.4993860E-01[-0.768E-01,-0.231E-01]  d Ewald  =-0.4994165E-01 0.305E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1952


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.241770  see above
  kinetic energy EKIN   =         7.343646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.16 K)
  nose potential ES     =        -7.675411
  nose kinetic   EPS    =         0.250495
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323040 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3786: real time    0.5469
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        806.45        797.07

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.014
     LOOP+:  cpu time    5.9744: real time    6.3197


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5620: real time    1.5623
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7370: real time    1.7753

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1102881E-01  (-0.6020186E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0604148 magnetization 

  free energy =  -0.461252799252E+03  energy without entropy=  -0.460988078890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1157
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0584: real time    1.0586
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2437: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4179660E-05  (-0.4153350E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0603776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.461252803432E+03  energy without entropy=  -0.460988080718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8610: real time    0.8612
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9868: real time    1.0053

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2772413E-07  (-0.7127380E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0603776 magnetization 

  free energy =  -0.461252803459E+03  energy without entropy=  -0.460988083909E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.29484  -630.28386  -625.42132    -2.33978    -0.38683     1.12368
  Hartree     3.79569     4.43910     4.12840    -0.40154    -0.34866    -0.21559
  E(xc)    -439.50001  -439.49564  -439.43393     0.02455     0.03048    -0.03203
  Local      23.81813    23.71424    24.66656     1.45472     1.33936    -0.40271
  n-local   376.95286   376.95286   376.95286     0.00000     0.00000     0.00000
  augment    17.14240    17.14240    17.14240     0.00000     0.00000     0.00000
  Kinetic   621.89017   622.07493   619.68878    -0.43533    -0.69776     0.41248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89291     6.63253     9.81227    -1.69738    -0.06341     0.88582
  in kB       2.79237     2.08261     3.08105    -0.53298    -0.01991     0.27815
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.57 kB
  total pressure  =      4.22 kB
  Total+kin.     4.321       3.561       4.773      -0.495       0.036       0.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25280346 eV

  energy  without entropy=     -460.98808391  energy(sigma->0) =     -461.12044368
 
 d Force = 0.1103303E-01[-0.220E-02, 0.243E-01]  d Energy = 0.1103297E-01 0.694E-07
 d Force =-0.3214010E-01[-0.600E-01,-0.431E-02]  d Ewald  =-0.3214429E-01 0.419E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.252803  see above
  kinetic energy EKIN   =         7.643688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.49 K)
  nose potential ES     =        -8.049937
  nose kinetic   EPS    =         0.333918
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325135 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3730: real time    0.5576
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        806.60        796.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.017
     LOOP+:  cpu time    5.9436: real time    6.3029


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3539: real time    1.3542
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5291: real time    1.5696

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.2004860E-01  (-0.6019576E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603534 magnetization 

  free energy =  -0.461272852028E+03  energy without entropy=  -0.461008039152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0655: real time    1.0657
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2742

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2826378E-05  (-0.2806884E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6103
  0.6103

  free energy =  -0.461272854855E+03  energy without entropy=  -0.461008045645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8208: real time    0.8211
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9460: real time    0.9604

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.2743673E-07  (-0.4929670E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603111 magnetization 

  free energy =  -0.461272854882E+03  energy without entropy=  -0.461008043577E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2254: real time    0.2256
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.29435  -630.23672  -625.45254    -2.32062    -0.27532     1.13229
  Hartree     3.77560     4.46807     4.15457    -0.38591    -0.31064    -0.23208
  E(xc)    -439.49783  -439.49929  -439.43101     0.02468     0.03011    -0.03099
  Local      23.88832    23.64267    24.61240     1.41997     1.21798    -0.32629
  n-local   376.94196   376.94196   376.94196     0.00000     0.00000     0.00000
  augment    17.14184    17.14184    17.14184     0.00000     0.00000     0.00000
  Kinetic   621.87418   622.09289   619.67424    -0.43755    -0.71408     0.41570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91822     6.63993     9.72996    -1.69943    -0.05195     0.95861
  in kB       2.80032     2.08493     3.05520    -0.53362    -0.01631     0.30100
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.28 kB
  Total+kin.     4.402       3.635       4.811      -0.498       0.048       0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27285488 eV

  energy  without entropy=     -461.00804358  energy(sigma->0) =     -461.14044923
 
 d Force = 0.2007739E-01[ 0.616E-02, 0.340E-01]  d Energy = 0.2005142E-01 0.260E-04
 d Force =-0.1640898E-01[-0.455E-01, 0.126E-01]  d Ewald  =-0.1641397E-01 0.498E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.272855  see above
  kinetic energy EKIN   =         8.005498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.73 K)
  nose potential ES     =        -8.474152
  nose kinetic   EPS    =         0.414021
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327489 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3743: real time    0.5736
    FEWALD:  cpu time    0.0229: real time    0.0265

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        806.99        796.72

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.019
     LOOP+:  cpu time    5.7018: real time    6.1048


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0278
     EDDAV:  cpu time    1.5012: real time    1.5017
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6759: real time    1.7160

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2763885E-01  (-0.6340318E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0602686 magnetization 

  free energy =  -0.461300493703E+03  energy without entropy=  -0.461035561538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0443: real time    1.0446
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2208: real time    1.2518

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3563854E-05  (-0.3530656E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0602153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5963
  0.5963

  free energy =  -0.461300497267E+03  energy without entropy=  -0.461035563018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8389: real time    0.8390
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9664: real time    0.9833

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1471744E-07  (-0.6879811E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0602153 magnetization 

  free energy =  -0.461300497282E+03  energy without entropy=  -0.461035566304E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2930: real time    0.2937
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.30801  -630.18272  -625.48958    -2.29528    -0.15895     1.13563
  Hartree     3.75285     4.49527     4.17965    -0.36802    -0.26892    -0.24842
  E(xc)    -439.49423  -439.50106  -439.42661     0.02484     0.02956    -0.02979
  Local      23.97162    23.57132    24.56425     1.37912     1.08304    -0.24777
  n-local   376.92376   376.92376   376.92376     0.00000     0.00000     0.00000
  augment    17.14104    17.14104    17.14104     0.00000     0.00000     0.00000
  Kinetic   621.84745   622.11219   619.65507    -0.43974    -0.72565     0.41823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.92299     6.64830     9.63609    -1.69907    -0.04091     1.02788
  in kB       2.80181     2.08756     3.02573    -0.53351    -0.01285     0.32275
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.36 kB
  Total+kin.     4.488       3.722       4.859      -0.500       0.060       0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30049728 eV

  energy  without entropy=     -461.03556630  energy(sigma->0) =     -461.16803179
 
 d Force = 0.2763047E-01[ 0.129E-01, 0.423E-01]  d Energy = 0.2764240E-01-0.119E-04
 d Force =-0.3307742E-02[-0.338E-01, 0.272E-01]  d Ewald  =-0.3313590E-02 0.585E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.300497  see above
  kinetic energy EKIN   =         8.426333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.80 K)
  nose potential ES     =        -8.939117
  nose kinetic   EPS    =         0.483158
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330122 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5555
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.59 KBytes
  max/ min on nodes  :        807.03        796.17

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.021
     LOOP+:  cpu time    5.8456: real time    6.2044


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5380: real time    1.5382
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7135: real time    1.7512

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3342831E-01  (-0.6986779E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0601616 magnetization 

  free energy =  -0.461333925574E+03  energy without entropy=  -0.461068857561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0588: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2642

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4844514E-05  (-0.4835162E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0600969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.461333930419E+03  energy without entropy=  -0.461068868745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8726: real time    0.8728
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0006: real time    1.0197

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5105994E-07  (-0.8436907E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0600969 magnetization 

  free energy =  -0.461333930470E+03  energy without entropy=  -0.461068865713E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2941
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.33477  -630.12098  -625.53114    -2.26357    -0.03808     1.13368
  Hartree     3.72929     4.52187     4.20290    -0.34788    -0.22352    -0.26456
  E(xc)    -439.48945  -439.50110  -439.42141     0.02501     0.02881    -0.02845
  Local      24.06486    23.49805    24.52138     1.33191     0.93460    -0.16753
  n-local   376.90491   376.90491   376.90491     0.00000     0.00000     0.00000
  augment    17.14005    17.14005    17.14005     0.00000     0.00000     0.00000
  Kinetic   621.81032   622.13400   619.63326    -0.44162    -0.73191     0.41939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91372     6.66532     9.53846    -1.69615    -0.03009     1.09253
  in kB       2.79891     2.09291     2.99507    -0.53259    -0.00945     0.34305
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.44 kB
  Total+kin.     4.581       3.825       4.918      -0.501       0.073       0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33393047 eV

  energy  without entropy=     -461.06886571  energy(sigma->0) =     -461.20139809
 
 d Force = 0.3343030E-01[ 0.179E-01, 0.490E-01]  d Energy = 0.3343319E-01-0.289E-05
 d Force = 0.6596433E-02[-0.256E-01, 0.388E-01]  d Ewald  = 0.6589041E-02 0.739E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.333930  see above
  kinetic energy EKIN   =         8.901381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.56 K)
  nose potential ES     =        -9.434437
  nose kinetic   EPS    =         0.534036
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332950 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5683
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6406.45 KBytes
  max/ min on nodes  :        806.72        796.09

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.022
     LOOP+:  cpu time    5.9614: real time    6.3254


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5860: real time    1.5868
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7612: real time    1.7998

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3715706E-01  (-0.7993213E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0600329 magnetization 

  free energy =  -0.461371087482E+03  energy without entropy=  -0.461105893298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1204
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0475: real time    1.0479
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2251: real time    1.2623

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7007681E-05  (-0.6961092E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0599651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373

  free energy =  -0.461371094490E+03  energy without entropy=  -0.461105896725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9295: real time    0.9299
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0566: real time    1.0733

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5535776E-07  (-0.1211810E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0599651 magnetization 

  free energy =  -0.461371094545E+03  energy without entropy=  -0.461105900896E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2934: real time    0.2935
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.37330  -630.05061  -625.57573    -2.22531     0.08683     1.12644
  Hartree     3.70400     4.54727     4.22643    -0.32549    -0.17442    -0.28038
  E(xc)    -439.48379  -439.49955  -439.41617     0.02511     0.02782    -0.02703
  Local      24.16737    23.42269    24.47981     1.27810     0.77268    -0.08614
  n-local   376.88499   376.88499   376.88499     0.00000     0.00000     0.00000
  augment    17.13895    17.13895    17.13895     0.00000     0.00000     0.00000
  Kinetic   621.76286   622.15978   619.61144    -0.44314    -0.73230     0.41879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88959     6.69202     9.43824    -1.69073    -0.01939     1.15168
  in kB       2.79133     2.10129     2.96360    -0.53089    -0.00609     0.36163
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.54 kB
  Total+kin.     4.679       3.942       4.987      -0.502       0.087       0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37109454 eV

  energy  without entropy=     -461.10590090  energy(sigma->0) =     -461.23849772
 
 d Force = 0.3714961E-01[ 0.205E-01, 0.538E-01]  d Energy = 0.3716408E-01-0.145E-04
 d Force = 0.1276136E-01[-0.213E-01, 0.468E-01]  d Ewald  = 0.1275277E-01 0.859E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.371095  see above
  kinetic energy EKIN   =         9.423005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.77 K)
  nose potential ES     =        -9.948379
  nose kinetic   EPS    =         0.560513
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335955 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3775: real time    0.5805
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        805.94        795.74

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.023
     LOOP+:  cpu time    6.0227: real time    6.4302


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4154: real time    1.4157
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5927: real time    1.6278

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.3847984E-01  (-0.8627862E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0599086 magnetization 

  free energy =  -0.461409574332E+03  energy without entropy=  -0.461144271122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1216
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0359: real time    1.0361
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2170: real time    1.2506

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4016323E-05  (-0.3988341E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0598358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  0.6776

  free energy =  -0.461409578349E+03  energy without entropy=  -0.461144280944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1148
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8598: real time    0.8600
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9871: real time    1.0047

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4933418E-07  (-0.6798025E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0598358 magnetization 

  free energy =  -0.461409578398E+03  energy without entropy=  -0.461144278484E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.42189  -629.97077  -625.62165    -2.18042     0.21517     1.11404
  Hartree     3.67952     4.57292     4.24928    -0.30099    -0.12176    -0.29583
  E(xc)    -439.47782  -439.49654  -439.41146     0.02509     0.02654    -0.02555
  Local      24.27454    23.34275    24.43859     1.21765     0.59776    -0.00395
  n-local   376.85699   376.85699   376.85699     0.00000     0.00000     0.00000
  augment    17.13787    17.13787    17.13787     0.00000     0.00000     0.00000
  Kinetic   621.70597   622.19072   619.59225    -0.44392    -0.72625     0.41550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84368     6.72244     9.33037    -1.68260    -0.00852     1.20421
  in kB       2.77691     2.11084     2.92973    -0.52834    -0.00268     0.37812
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.64 kB
  Total+kin.     4.777       4.070       5.062      -0.501       0.102       0.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40957840 eV

  energy  without entropy=     -461.14427848  energy(sigma->0) =     -461.27692844
 
 d Force = 0.3848530E-01[ 0.208E-01, 0.562E-01]  d Energy = 0.3848385E-01 0.144E-05
 d Force = 0.1469762E-01[-0.214E-01, 0.508E-01]  d Ewald  = 0.1468762E-01 0.100E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1937


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.409578  see above
  kinetic energy EKIN   =         9.980111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.08 K)
  nose potential ES     =       -10.468065
  nose kinetic   EPS    =         0.558458
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339074 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5520
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        805.66        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.023
     LOOP+:  cpu time    5.7934: real time    6.1427


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5393: real time    1.5395
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7159: real time    1.7515

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3729988E-01  (-0.9780980E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598000 magnetization 

  free energy =  -0.461446878227E+03  energy without entropy=  -0.461181518978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0361: real time    1.0363
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2266: real time    1.2427

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5251249E-05  (-0.5211302E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0597181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.461446883479E+03  energy without entropy=  -0.461181521614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1075
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8623: real time    0.8624
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9874: real time    0.9984

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2808520E-07  (-0.9510008E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0597181 magnetization 

  free energy =  -0.461446883507E+03  energy without entropy=  -0.461181525976E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0629
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3325: real time    0.3347
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.47855  -629.88071  -625.66704    -2.12887     0.34619     1.09672
  Hartree     3.65476     4.59824     4.27388    -0.27442    -0.06557    -0.31077
  E(xc)    -439.47232  -439.49243  -439.40760     0.02490     0.02495    -0.02403
  Local      24.38531    23.25794    24.39304     1.15049     0.41037     0.07836
  n-local   376.83743   376.83743   376.83743     0.00000     0.00000     0.00000
  augment    17.13686    17.13686    17.13686     0.00000     0.00000     0.00000
  Kinetic   621.64055   622.22814   619.57855    -0.44396    -0.71329     0.40898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79255     6.77398     9.23362    -1.67186     0.00265     1.24926
  in kB       2.76086     2.12702     2.89935    -0.52496     0.00083     0.39227
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.75 kB
  Total+kin.     4.879       4.213       5.146      -0.500       0.118       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44688351 eV

  energy  without entropy=     -461.18152598  energy(sigma->0) =     -461.31420474
 
 d Force = 0.3728913E-01[ 0.185E-01, 0.561E-01]  d Energy = 0.3730511E-01-0.160E-04
 d Force = 0.1199897E-01[-0.262E-01, 0.502E-01]  d Ewald  = 0.1198758E-01 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.446884  see above
  kinetic energy EKIN   =        10.557794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.03 K)
  nose potential ES     =       -10.979744
  nose kinetic   EPS    =         0.526543
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342290 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5545
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        804.65        796.25

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.023
     LOOP+:  cpu time    5.9120: real time    6.2426


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1235
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1724: real time    1.1726
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3490: real time    1.3924

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.3334229E-01  (-0.1000680E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0597088 magnetization 

  free energy =  -0.461480225771E+03  energy without entropy=  -0.461214874501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0720: real time    1.0796
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2876

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2900651E-05  (-0.2881833E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0596208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767

  free energy =  -0.461480228672E+03  energy without entropy=  -0.461214883789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8283: real time    0.8285
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9503: real time    0.9744

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1677699E-07  (-0.5577010E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0596208 magnetization 

  free energy =  -0.461480228689E+03  energy without entropy=  -0.461214880986E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.54095  -629.77985  -625.70990    -2.07075     0.47899     1.07483
  Hartree     3.63242     4.62465     4.29935    -0.24610    -0.00622    -0.32502
  E(xc)    -439.46823  -439.48805  -439.40470     0.02456     0.02302    -0.02245
  Local      24.49441    23.16603    24.34174     1.07693     0.21166     0.16025
  n-local   376.82282   376.82282   376.82282     0.00000     0.00000     0.00000
  augment    17.13605    17.13605    17.13605     0.00000     0.00000     0.00000
  Kinetic   621.56802   622.27284   619.57322    -0.44282    -0.69307     0.39817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73304     6.84300     9.14707    -1.65818     0.01437     1.28579
  in kB       2.74217     2.14870     2.87218    -0.52067     0.00451     0.40374
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      4.86 kB
  Total+kin.     4.980       4.364       5.236      -0.498       0.134       0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48022869 eV

  energy  without entropy=     -461.21488099  energy(sigma->0) =     -461.34755484
 
 d Force = 0.3336118E-01[ 0.134E-01, 0.534E-01]  d Energy = 0.3334518E-01 0.160E-04
 d Force = 0.4416344E-02[-0.360E-01, 0.448E-01]  d Ewald  = 0.4403629E-02 0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.480229  see above
  kinetic energy EKIN   =        11.137071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.02 K)
  nose potential ES     =       -11.469163
  nose kinetic   EPS    =         0.466835
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345485 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5517
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        804.57        796.25

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.022
     LOOP+:  cpu time    5.5431: real time    5.9079


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8937: real time    0.8940
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.0701: real time    1.1081

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2655955E-01  (-0.1152196E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0596475 magnetization 

  free energy =  -0.461506788221E+03  energy without entropy=  -0.461241543029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1626: real time    1.1628
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3526: real time    1.3698

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.2666945E-05  (-0.2617438E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0595624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  0.5842

  free energy =  -0.461506790888E+03  energy without entropy=  -0.461241541595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8284: real time    0.8286
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9536: real time    0.9677

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1221997E-07  (-0.6701008E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0595624 magnetization 

  free energy =  -0.461506790875E+03  energy without entropy=  -0.461241546679E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.60653  -629.66787  -625.74818    -2.00629     0.61253     1.04888
  Hartree     3.61162     4.65143     4.32813    -0.21621     0.05609    -0.33855
  E(xc)    -439.46639  -439.48475  -439.40278     0.02410     0.02076    -0.02079
  Local      24.60000    23.06730    24.27983     0.99730     0.00283     0.24118
  n-local   376.80957   376.80957   376.80957     0.00000     0.00000     0.00000
  augment    17.13554    17.13554    17.13554     0.00000     0.00000     0.00000
  Kinetic   621.49032   622.32546   619.57945    -0.44045    -0.66539     0.38254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66266     6.92519     9.07006    -1.64156     0.02682     1.31325
  in kB       2.72007     2.17451     2.84800    -0.51545     0.00842     0.41236
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.39 kB
  total pressure  =      4.97 kB
  Total+kin.     5.074       4.519       5.327      -0.495       0.151       0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50679088 eV

  energy  without entropy=     -461.24154668  energy(sigma->0) =     -461.37416878
 
 d Force = 0.2654636E-01[ 0.536E-02, 0.477E-01]  d Energy = 0.2656219E-01-0.158E-04
 d Force =-0.8106634E-02[-0.506E-01, 0.344E-01]  d Ewald  =-0.8120336E-02 0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.506791  see above
  kinetic energy EKIN   =        11.695194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.36 K)
  nose potential ES     =       -11.922037
  nose kinetic   EPS    =         0.385010
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348624 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3780: real time    0.5523
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        804.22        795.62

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.020
     LOOP+:  cpu time    5.3499: real time    5.6949


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0499: real time    1.0502
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0614
    MIXING:  cpu time    0.0044: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.2253: real time    1.2705

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.1696803E-01  (-0.1269202E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0596431 magnetization 

  free energy =  -0.461523758922E+03  energy without entropy=  -0.461258727457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0682: real time    1.0686
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2688

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3048583E-05  (-0.3028664E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0595586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  0.6419

  free energy =  -0.461523761971E+03  energy without entropy=  -0.461258736036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8329: real time    0.8331
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9644: real time    0.9800

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.3137438E-07  (-0.6110283E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0595586 magnetization 

  free energy =  -0.461523762002E+03  energy without entropy=  -0.461258733951E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.67255  -629.54479  -625.77987    -1.93587     0.74563     1.01950
  Hartree     3.59493     4.67997     4.35931    -0.18517     0.12089    -0.35126
  E(xc)    -439.46733  -439.48411  -439.40210     0.02358     0.01820    -0.01902
  Local      24.69654    22.96007    24.20609     0.91238    -0.21421     0.32057
  n-local   376.80885   376.80885   376.80885     0.00000     0.00000     0.00000
  augment    17.13547    17.13547    17.13547     0.00000     0.00000     0.00000
  Kinetic   621.40960   622.38644   619.59984    -0.43666    -0.63035     0.36124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59402     7.03041     9.01609    -1.62175     0.04016     1.33103
  in kB       2.69852     2.20755     2.83105    -0.50923     0.01261     0.41794
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.51 kB
  total pressure  =      5.09 kB
  Total+kin.     5.161       4.676       5.418      -0.491       0.168       0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52376200 eV

  energy  without entropy=     -461.25873395  energy(sigma->0) =     -461.39124798
 
 d Force = 0.1697756E-01[-0.526E-02, 0.392E-01]  d Energy = 0.1697113E-01 0.644E-05
 d Force =-0.2535923E-01[-0.699E-01, 0.192E-01]  d Ewald  =-0.2537403E-01 0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.523762  see above
  kinetic energy EKIN   =        12.206828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.26 K)
  nose potential ES     =       -12.324611
  nose kinetic   EPS    =         0.290029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351516 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3780: real time    0.5591
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        803.28        796.02

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.018
     LOOP+:  cpu time    5.4257: real time    5.7785


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4268: real time    1.4270
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6042: real time    1.6397

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.4994932E-02  (-0.1414272E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0596873 magnetization 

  free energy =  -0.461528756903E+03  energy without entropy=  -0.461264076070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4292268E-05  (-0.4255568E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0596109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6404
  0.6404

  free energy =  -0.461528761195E+03  energy without entropy=  -0.461264078957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8851: real time    0.8852
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0050: real time    1.0257

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2641673E-07  (-0.9197081E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0596109 magnetization 

  free energy =  -0.461528761222E+03  energy without entropy=  -0.461264082892E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.73625  -629.41102  -625.80309    -1.86004     0.87701     0.98749
  Hartree     3.58165     4.70946     4.39501    -0.15336     0.18764    -0.36301
  E(xc)    -439.47125  -439.48724  -439.40332     0.02302     0.01538    -0.01710
  Local      24.78176    22.84521    24.11645     0.82314    -0.43729     0.39768
  n-local   376.82228   376.82228   376.82228     0.00000     0.00000     0.00000
  augment    17.13586    17.13586    17.13586     0.00000     0.00000     0.00000
  Kinetic   621.32821   622.45562   619.63674    -0.43146    -0.58824     0.33410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53077     7.15868     8.98844    -1.59869     0.05449     1.33916
  in kB       2.67866     2.24782     2.82237    -0.50199     0.01711     0.42050
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.61 kB
  total pressure  =      5.19 kB
  Total+kin.     5.237       4.828       5.505      -0.486       0.184       0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52876122 eV

  energy  without entropy=     -461.26408289  energy(sigma->0) =     -461.39642206
 
 d Force = 0.4972196E-02[-0.182E-01, 0.281E-01]  d Energy = 0.4999220E-02-0.270E-04
 d Force =-0.4683136E-01[-0.931E-01,-0.580E-03]  d Ewald  =-0.4684720E-01 0.158E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.528761  see above
  kinetic energy EKIN   =        12.645793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.90 K)
  nose potential ES     =       -12.664279
  nose kinetic   EPS    =         0.193187
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354059 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.6326
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        803.48        795.47

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.015
     LOOP+:  cpu time    5.8556: real time    6.2934


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1299
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4988: real time    1.4990
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6745: real time    1.7237

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.9151282E-02  (-0.1478236E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597931 magnetization 

  free energy =  -0.461519609913E+03  energy without entropy=  -0.461255419252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1098: real time    0.2079
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0915: real time    1.0917
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2939: real time    1.3939

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.5718899E-05  (-0.5685548E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6281
  0.6281

  free energy =  -0.461519615632E+03  energy without entropy=  -0.461255433522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9283: real time    0.9285
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0533: real time    1.0713

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4468575E-07  (-0.1109492E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597306 magnetization 

  free energy =  -0.461519615677E+03  energy without entropy=  -0.461255430045E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.79494  -629.26742  -625.81628    -1.77949     1.00531     0.95376
  Hartree     3.57406     4.74092     4.43412    -0.12132     0.25562    -0.37370
  E(xc)    -439.47795  -439.49413  -439.40740     0.02241     0.01233    -0.01503
  Local      24.85067    22.72188    24.01081     0.73089    -0.66361     0.47184
  n-local   376.84831   376.84831   376.84831     0.00000     0.00000     0.00000
  augment    17.13682    17.13682    17.13682     0.00000     0.00000     0.00000
  Kinetic   621.24848   622.53316   619.69157    -0.42469    -0.53978     0.30083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47397     7.30805     8.98647    -1.57219     0.06987     1.33770
  in kB       2.66082     2.29472     2.82175    -0.49367     0.02194     0.42004
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.69 kB
  total pressure  =      5.28 kB
  Total+kin.     5.295       4.970       5.581      -0.480       0.199       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51961568 eV

  energy  without entropy=     -461.25543004  energy(sigma->0) =     -461.38752286
 
 d Force =-0.9146596E-02[-0.331E-01, 0.148E-01]  d Energy =-0.9145545E-02-0.105E-05
 d Force =-0.7170721E-01[-0.119E+00,-0.241E-01]  d Ewald  =-0.7172358E-01 0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2178


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.519616  see above
  kinetic energy EKIN   =        12.987227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.51 K)
  nose potential ES     =       -12.930232
  nose kinetic   EPS    =         0.106602
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356019 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.6096
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        804.14        794.92

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.012
     LOOP+:  cpu time    6.0147: real time    6.5314


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0278
     EDDAV:  cpu time    1.5514: real time    1.5516
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7272: real time    1.7718

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2476161E-01  (-0.1510650E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0599726 magnetization 

  free energy =  -0.461494854022E+03  energy without entropy=  -0.461231307176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0696: real time    1.0699
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8514693E-05  (-0.8497753E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0599261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.461494862537E+03  energy without entropy=  -0.461231315966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9207: real time    0.9209
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0445: real time    1.0623

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.8262259E-07  (-0.1514398E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0599261 magnetization 

  free energy =  -0.461494862620E+03  energy without entropy=  -0.461231319093E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0638
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.84621  -629.11529  -625.81825    -1.69507     1.12915     0.91933
  Hartree     3.57106     4.77336     4.47837    -0.08955     0.32414    -0.38323
  E(xc)    -439.48712  -439.50383  -439.41537     0.02168     0.00910    -0.01293
  Local      24.90207    22.59164    23.88663     0.63703    -0.89022     0.54234
  n-local   376.88574   376.88574   376.88574     0.00000     0.00000     0.00000
  augment    17.13840    17.13840    17.13840     0.00000     0.00000     0.00000
  Kinetic   621.17267   622.61842   619.76520    -0.41635    -0.48594     0.26192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.42512     7.47695     9.00922    -1.54226     0.08624     1.32742
  in kB       2.64548     2.34776     2.82889    -0.48427     0.02708     0.41681
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.75 kB
  total pressure  =      5.36 kB
  Total+kin.     5.333       5.095       5.642      -0.473       0.213       0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49486262 eV

  energy  without entropy=     -461.23131909  energy(sigma->0) =     -461.36309086
 
 d Force =-0.2477247E-01[-0.492E-01,-0.310E-03]  d Energy =-0.2475306E-01-0.194E-04
 d Force =-0.9887013E-01[-0.147E+00,-0.503E-01]  d Ewald  =-0.9888665E-01 0.165E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1916


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.494863  see above
  kinetic energy EKIN   =        13.210309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.44 K)
  nose potential ES     =       -13.114066
  nose kinetic   EPS    =         0.041340
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357280 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.6015
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        804.10        795.04

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
     LOOP+:  cpu time    6.0074: real time    6.4257


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1187
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5833: real time    1.5836
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7597: real time    1.7978

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4115535E-01  (-0.1591395E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0602283 magnetization 

  free energy =  -0.461453707189E+03  energy without entropy=  -0.461190942860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0375: real time    1.0378
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2330: real time    1.2483

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1197458E-04  (-0.1196352E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0601974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807

  free energy =  -0.461453719164E+03  energy without entropy=  -0.461190962484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1171
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9884: real time    0.9885
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1139: real time    1.1331

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1199887E-06  (-0.1968110E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0601974 magnetization 

  free energy =  -0.461453719284E+03  energy without entropy=  -0.461190959482E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.88804  -628.95641  -625.80831    -1.60776     1.24716     0.88526
  Hartree     3.57456     4.80753     4.52619    -0.05862     0.39236    -0.39154
  E(xc)    -439.49844  -439.51552  -439.42774     0.02078     0.00586    -0.01091
  Local      24.93227    22.45462    23.74554     0.54305    -1.11377     0.60862
  n-local   376.93837   376.93837   376.93837     0.00000     0.00000     0.00000
  augment    17.14062    17.14062    17.14062     0.00000     0.00000     0.00000
  Kinetic   621.10280   622.71117   619.85707    -0.40625    -0.42809     0.21783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39064     7.66888     9.06025    -1.50880     0.10352     1.30927
  in kB       2.63466     2.40802     2.84491    -0.47376     0.03251     0.41111
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.78 kB
  total pressure  =      5.41 kB
  Total+kin.     5.349       5.201       5.686      -0.465       0.225       0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45371928 eV

  energy  without entropy=     -461.19095948  energy(sigma->0) =     -461.32233938
 
 d Force =-0.4113177E-01[-0.659E-01,-0.164E-01]  d Energy =-0.4114334E-01 0.116E-04
 d Force =-0.1269696E+00[-0.176E+00,-0.779E-01]  d Ewald  =-0.1269855E+00 0.159E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.453719  see above
  kinetic energy EKIN   =        13.300781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.25 K)
  nose potential ES     =       -13.210294
  nose kinetic   EPS    =         0.005551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357680 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3807: real time    0.5878
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6396.52 KBytes
  max/ min on nodes  :        803.40        794.77

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
     LOOP+:  cpu time    6.0988: real time    6.4841


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4725: real time    1.4727
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6483: real time    1.6873

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.5753592E-01  (-0.1478866E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0605585 magnetization 

  free energy =  -0.461396183243E+03  energy without entropy=  -0.461134335004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0705: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5927946E-05  (-0.5894552E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0605425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.6453

  free energy =  -0.461396189171E+03  energy without entropy=  -0.461134338133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9182: real time    0.9187
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0452: real time    1.0600

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1266017E-08  (-0.1402995E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0605425 magnetization 

  free energy =  -0.461396189170E+03  energy without entropy=  -0.461134342428E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.91897  -628.79294  -625.78633    -1.51859     1.35803     0.85267
  Hartree     3.58279     4.84213     4.57910    -0.02903     0.45946    -0.39861
  E(xc)    -439.51154  -439.52942  -439.44433     0.01971     0.00282    -0.00898
  Local      24.94212    22.31367    23.58635     0.45050    -1.33093     0.67000
  n-local   377.00634   377.00634   377.00634     0.00000     0.00000     0.00000
  augment    17.14345    17.14345    17.14345     0.00000     0.00000     0.00000
  Kinetic   621.04043   622.80979   619.96665    -0.39447    -0.36768     0.16982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37313     7.88151     9.13975    -1.47187     0.12171     1.28491
  in kB       2.62916     2.47479     2.86988    -0.46217     0.03822     0.40346
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.79 kB
  total pressure  =      5.45 kB
  Total+kin.     5.342       5.284       5.710      -0.456       0.234       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39618917 eV

  energy  without entropy=     -461.13434243  energy(sigma->0) =     -461.26526580
 
 d Force =-0.5753204E-01[-0.823E-01,-0.327E-01]  d Energy =-0.5753011E-01-0.193E-05
 d Force =-0.1545166E+00[-0.203E+00,-0.106E+00]  d Ewald  =-0.1545322E+00 0.156E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.396189  see above
  kinetic energy EKIN   =        13.252631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.75 K)
  nose potential ES     =       -13.216688
  nose kinetic   EPS    =         0.003033
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357214 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3766: real time    0.5527
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        802.62        795.27

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
     LOOP+:  cpu time    5.9299: real time    6.2865


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5802: real time    1.5805
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7562: real time    1.7971

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7316052E-01  (-0.1563503E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0609566 magnetization 

  free energy =  -0.461323028647E+03  energy without entropy=  -0.461062198344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0207: real time    1.0209
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2114: real time    1.2280

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9983294E-05  (-0.9969143E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0609555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843

  free energy =  -0.461323038631E+03  energy without entropy=  -0.461062216220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1148
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9482: real time    0.9484
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0702: real time    1.0912

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6085293E-07  (-0.1683514E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0609555 magnetization 

  free energy =  -0.461323038692E+03  energy without entropy=  -0.461062212226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2935: real time    0.2938
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.93813  -628.62735  -625.75275    -1.42864     1.46059     0.82262
  Hartree     3.59720     4.87770     4.63473    -0.00132     0.52466    -0.40448
  E(xc)    -439.52600  -439.54685  -439.46448     0.01850     0.00009    -0.00703
  Local      24.92982    22.16992    23.41274     0.36096    -1.53839     0.72602
  n-local   377.08770   377.08770   377.08770     0.00000     0.00000     0.00000
  augment    17.14683    17.14683    17.14683     0.00000     0.00000     0.00000
  Kinetic   620.98670   622.91323   620.09184    -0.38084    -0.30645     0.11901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37264     8.10969     9.24513    -1.43133     0.14050     1.25613
  in kB       2.62900     2.54644     2.90297    -0.44944     0.04412     0.39442
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.76 kB
  total pressure  =      5.46 kB
  Total+kin.     5.311       5.342       5.713      -0.446       0.241       0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32303869 eV

  energy  without entropy=     -461.06221223  energy(sigma->0) =     -461.19262546
 
 d Force =-0.7318538E-01[-0.977E-01,-0.486E-01]  d Energy =-0.7315048E-01-0.349E-04
 d Force =-0.1799968E+00[-0.228E+00,-0.132E+00]  d Ewald  =-0.1800115E+00 0.147E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1955


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.323039  see above
  kinetic energy EKIN   =        13.068969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.05 K)
  nose potential ES     =       -13.134436
  nose kinetic   EPS    =         0.032576
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355930 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3743: real time    0.5537
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        803.36        794.88

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
     LOOP+:  cpu time    6.0143: real time    6.3772


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.2403: real time    1.2405
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4160: real time    1.4562

 eigenvalue-minimisations  :   668
 total energy-change (2. order) : 0.8727224E-01  (-0.1343984E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614097 magnetization 

  free energy =  -0.461235766389E+03  energy without entropy=  -0.460976036692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0799: real time    1.0801
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2710: real time    1.2904

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3397539E-05  (-0.3367566E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929

  free energy =  -0.461235769786E+03  energy without entropy=  -0.460976038702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8728: real time    0.8730
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9985: real time    1.0161

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4967796E-07  (-0.8011185E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614311 magnetization 

  free energy =  -0.461235769737E+03  energy without entropy=  -0.460976041902E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.94533  -628.46227  -625.70859    -1.33896     1.55379     0.79611
  Hartree     3.61567     4.91274     4.69391     0.02404     0.58713    -0.40914
  E(xc)    -439.54131  -439.56895  -439.48737     0.01721    -0.00239    -0.00505
  Local      24.89800    22.02720    23.22559     0.27607    -1.73298     0.77612
  n-local   377.18419   377.18419   377.18419     0.00000     0.00000     0.00000
  augment    17.15071    17.15071    17.15071     0.00000     0.00000     0.00000
  Kinetic   620.94225   623.01906   620.23061    -0.36556    -0.24606     0.06703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39270     8.35119     9.37755    -1.38720     0.15950     1.22507
  in kB       2.63530     2.62227     2.94455    -0.43558     0.05008     0.38467
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.71 kB
  total pressure  =      5.44 kB
  Total+kin.     5.260       5.376       5.698      -0.434       0.246       0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23576974 eV

  energy  without entropy=     -460.97604190  energy(sigma->0) =     -461.10590582
 
 d Force =-0.8726605E-01[-0.111E+00,-0.633E-01]  d Energy =-0.8726895E-01 0.291E-05
 d Force =-0.2020108E+00[-0.249E+00,-0.155E+00]  d Ewald  =-0.2020241E+00 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.235770  see above
  kinetic energy EKIN   =        12.761707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.50 K)
  nose potential ES     =       -12.968057
  nose kinetic   EPS    =         0.088258
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353861 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3778: real time    0.5632
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6394.45 KBytes
  max/ min on nodes  :        802.85        794.73

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.993
     LOOP+:  cpu time    5.6709: real time    6.0402


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1191
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.2698: real time    1.2703
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4453: real time    1.4851

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.9907549E-01  (-0.1111587E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0619161 magnetization 

  free energy =  -0.461136694297E+03  energy without entropy=  -0.460878104393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1168
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.0573: real time    1.0575
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2668

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3232815E-05  (-0.3208192E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0619510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6412
  0.6412

  free energy =  -0.461136697529E+03  energy without entropy=  -0.460878117988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8494: real time    0.8497
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9782: real time    0.9929

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.5550919E-07  (-0.8136474E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0619510 magnetization 

  free energy =  -0.461136697474E+03  energy without entropy=  -0.460878112431E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.94103  -628.30042  -625.65535    -1.25053     1.63676     0.77403
  Hartree     3.63883     4.94728     4.75431     0.04668     0.64612    -0.41262
  E(xc)    -439.55687  -439.59534  -439.51228     0.01589    -0.00469    -0.00306
  Local      24.84730    21.88740    23.02959     0.19718    -1.91192     0.81999
  n-local   377.28233   377.28233   377.28233     0.00000     0.00000     0.00000
  augment    17.15492    17.15492    17.15492     0.00000     0.00000     0.00000
  Kinetic   620.90644   623.12612   620.37979    -0.34872    -0.18805     0.01521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.42043     8.59080     9.52181    -1.33950     0.17822     1.19355
  in kB       2.64401     2.69751     2.98984    -0.42060     0.05596     0.37477
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.63 kB
  total pressure  =      5.41 kB
  Total+kin.     5.188       5.383       5.663      -0.422       0.247       0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13669747 eV

  energy  without entropy=     -460.87811243  energy(sigma->0) =     -461.00740495
 
 d Force =-0.9910626E-01[-0.122E+00,-0.758E-01]  d Energy =-0.9907226E-01-0.340E-04
 d Force =-0.2193854E+00[-0.265E+00,-0.174E+00]  d Ewald  =-0.2193970E+00 0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1948


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.136697  see above
  kinetic energy EKIN   =        12.349963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.71 K)
  nose potential ES     =       -12.725113
  nose kinetic   EPS    =         0.160612
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351235 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5771
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        803.16        795.55

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
     LOOP+:  cpu time    5.6578: real time    6.0193


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3571: real time    1.3575
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5341: real time    1.5742

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.1081835E+00  (-0.9306875E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624515 magnetization 

  free energy =  -0.461028513998E+03  energy without entropy=  -0.460771080923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0836: real time    1.0837
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2730: real time    1.2906

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3833339E-05  (-0.3828931E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0625035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538

  free energy =  -0.461028517831E+03  energy without entropy=  -0.460771085583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8533: real time    0.8535
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9787: real time    0.9946

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2466368E-07  (-0.7795005E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0625035 magnetization 

  free energy =  -0.461028517806E+03  energy without entropy=  -0.460771087723E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.92622  -628.14443  -625.59488    -1.16422     1.70883     0.75715
  Hartree     3.66449     4.98000     4.81611     0.06628     0.70101    -0.41494
  E(xc)    -439.57232  -439.62386  -439.53852     0.01460    -0.00680    -0.00122
  Local      24.78195    21.75379    22.82732     0.12559    -2.07292     0.85744
  n-local   377.40042   377.40042   377.40042     0.00000     0.00000     0.00000
  augment    17.15942    17.15942    17.15942     0.00000     0.00000     0.00000
  Kinetic   620.87858   623.23219   620.53625    -0.33055    -0.13378    -0.03488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47481     8.84603     9.69462    -1.28830     0.19634     1.16354
  in kB       2.66109     2.77765     3.04411    -0.40453     0.06165     0.36535
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.54 kB
  total pressure  =      5.37 kB
  Total+kin.     5.106       5.374       5.618      -0.408       0.246       0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02851781 eV

  energy  without entropy=     -460.77108772  energy(sigma->0) =     -460.89980276
 
 d Force =-0.1081510E+00[-0.130E+00,-0.859E-01]  d Energy =-0.1081797E+00 0.286E-04
 d Force =-0.2312551E+00[-0.275E+00,-0.187E+00]  d Ewald  =-0.2312652E+00 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.028518  see above
  kinetic energy EKIN   =        11.857770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.41 K)
  nose potential ES     =       -12.415743
  nose kinetic   EPS    =         0.238359
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348131 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.5733
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        803.87        795.16

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time    5.7669: real time    6.1351


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4528: real time    1.4530
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6294: real time    1.6669

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.1141687E+00  (-0.8925703E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0630092 magnetization 

  free energy =  -0.460914349150E+03  energy without entropy=  -0.460658049672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1125
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0500: real time    1.0502
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2385: real time    1.2562

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4695980E-05  (-0.4677369E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0630700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.6177

  free energy =  -0.460914353846E+03  energy without entropy=  -0.460658066661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8684: real time    0.8686
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0010: real time    1.0181

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.5728634E-07  (-0.1130236E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0630700 magnetization 

  free energy =  -0.460914353788E+03  energy without entropy=  -0.460658060051E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.90239  -627.99675  -625.52930    -1.08074     1.76948     0.74608
  Hartree     3.69274     5.01081     4.87706     0.08260     0.75125    -0.41608
  E(xc)    -439.58760  -439.65200  -439.56548     0.01337    -0.00862     0.00044
  Local      24.70430    21.62801    22.62409     0.06231    -2.21421     0.88825
  n-local   377.52353   377.52353   377.52353     0.00000     0.00000     0.00000
  augment    17.16405    17.16405    17.16405     0.00000     0.00000     0.00000
  Kinetic   620.85707   623.33641   620.69613    -0.31126    -0.08428    -0.08217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54021     9.10256     9.87859    -1.23371     0.21361     1.13652
  in kB       2.68162     2.85820     3.10187    -0.38739     0.06707     0.35687
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.43 kB
  total pressure  =      5.31 kB
  Total+kin.     5.014       5.350       5.563      -0.394       0.243       0.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91435379 eV

  energy  without entropy=     -460.65806005  energy(sigma->0) =     -460.78620692
 
 d Force =-0.1141574E+00[-0.135E+00,-0.929E-01]  d Energy =-0.1141640E+00 0.663E-05
 d Force =-0.2370998E+00[-0.279E+00,-0.195E+00]  d Ewald  =-0.2371077E+00 0.790E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.914354  see above
  kinetic energy EKIN   =        11.311318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.44 K)
  nose potential ES     =       -12.052071
  nose kinetic   EPS    =         0.310302
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344805 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3781: real time    0.5656
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        804.14        794.65

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time    5.8572: real time    6.2235


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3926: real time    1.3928
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5685: real time    1.6051

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.1170447E+00  (-0.7166704E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635703 magnetization 

  free energy =  -0.460797309161E+03  energy without entropy=  -0.460542102821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2731

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4545813E-05  (-0.4517757E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5879
  0.5879

  free energy =  -0.460797313707E+03  energy without entropy=  -0.460542110208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1085
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8497: real time    0.8499
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9722: real time    0.9870

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3326249E-07  (-0.9660767E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636432 magnetization 

  free energy =  -0.460797313674E+03  energy without entropy=  -0.460542111511E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.87130  -627.85959  -625.46081    -1.00065     1.81837     0.74130
  Hartree     3.72132     5.03842     4.93724     0.09546     0.79643    -0.41611
  E(xc)    -439.60290  -439.67810  -439.59247     0.01224    -0.01009     0.00192
  Local      24.61938    21.51316    22.42262     0.00813    -2.33465     0.91245
  n-local   377.63445   377.63445   377.63445     0.00000     0.00000     0.00000
  augment    17.16872    17.16872    17.16872     0.00000     0.00000     0.00000
  Kinetic   620.84052   623.43657   620.85654    -0.29112    -0.04022    -0.12550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59870     9.34214    10.05480    -1.17594     0.22984     1.11406
  in kB       2.69999     2.93343     3.15720    -0.36924     0.07217     0.34981
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      5.24 kB
  Total+kin.     4.913       5.310       5.498      -0.378       0.237       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79731367 eV

  energy  without entropy=     -460.54211151  energy(sigma->0) =     -460.66971259
 
 d Force =-0.1170527E+00[-0.137E+00,-0.969E-01]  d Energy =-0.1170401E+00-0.126E-04
 d Force =-0.2367340E+00[-0.276E+00,-0.197E+00]  d Ewald  =-0.2367402E+00 0.615E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1905


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.797314  see above
  kinetic energy EKIN   =        10.736504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.58 K)
  nose potential ES     =       -11.647563
  nose kinetic   EPS    =         0.366970
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341403 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5378
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.79        794.92

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.982
     LOOP+:  cpu time    5.7793: real time    6.0894


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.3882: real time    1.3884
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5641: real time    1.6039

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1167563E+00  (-0.6453229E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641336 magnetization 

  free energy =  -0.460680557364E+03  energy without entropy=  -0.460426368671E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1100
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2643

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3865199E-05  (-0.3860794E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0642074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6437
  0.6437

  free energy =  -0.460680561229E+03  energy without entropy=  -0.460426382645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8855: real time    0.8857
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0002: real time    1.0256

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.5597894E-07  (-0.8806812E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0642074 magnetization 

  free energy =  -0.460680561173E+03  energy without entropy=  -0.460426376627E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.83495  -627.73482  -625.39163    -0.92435     1.85529     0.74314
  Hartree     3.75026     5.06272     4.99434     0.10495     0.83627    -0.41502
  E(xc)    -439.61836  -439.70173  -439.61865     0.01121    -0.01116     0.00322
  Local      24.52999    21.41095    22.22806    -0.03661    -2.43342     0.93005
  n-local   377.74745   377.74745   377.74745     0.00000     0.00000     0.00000
  augment    17.17329    17.17329    17.17329     0.00000     0.00000     0.00000
  Kinetic   620.82710   623.53157   621.01384    -0.27043    -0.00227    -0.16416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66328     9.57793    10.23521    -1.11523     0.24473     1.09723
  in kB       2.72026     3.00747     3.21385    -0.35018     0.07684     0.34453
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.17 kB
  Total+kin.     4.810       5.264       5.431      -0.361       0.230       0.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68056117 eV

  energy  without entropy=     -460.42637663  energy(sigma->0) =     -460.55346890
 
 d Force =-0.1167876E+00[-0.136E+00,-0.978E-01]  d Energy =-0.1167525E+00-0.351E-04
 d Force =-0.2302815E+00[-0.268E+00,-0.193E+00]  d Ewald  =-0.2302862E+00 0.477E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.680561  see above
  kinetic energy EKIN   =        10.157146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.58 K)
  nose potential ES     =       -11.216391
  nose kinetic   EPS    =         0.401764
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338043 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5296
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.36        794.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.981
     LOOP+:  cpu time    5.7956: real time    6.1345


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4453: real time    1.4456
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6213: real time    1.6592

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.1134945E+00  (-0.6429543E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0646746 magnetization 

  free energy =  -0.460567066725E+03  energy without entropy=  -0.460313807960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2380: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4222997E-05  (-0.4213398E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0647500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975

  free energy =  -0.460567070948E+03  energy without entropy=  -0.460313810811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8735: real time    0.8737
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9991: real time    1.0168

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2146317E-07  (-0.8434952E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0647500 magnetization 

  free energy =  -0.460567070927E+03  energy without entropy=  -0.460313813685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.79541  -627.62403  -625.32387    -0.85208     1.88018     0.75181
  Hartree     3.77739     5.08271     5.04861     0.11104     0.87059    -0.41291
  E(xc)    -439.63393  -439.72328  -439.64314     0.01027    -0.01187     0.00430
  Local      24.44104    21.32403    22.04248    -0.07167    -2.51031     0.94124
  n-local   377.85522   377.85522   377.85522     0.00000     0.00000     0.00000
  augment    17.17769    17.17769    17.17769     0.00000     0.00000     0.00000
  Kinetic   620.81539   623.61898   621.16579    -0.24950     0.02950    -0.19760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72590     9.79984    10.41128    -1.05194     0.25809     1.08684
  in kB       2.73993     3.07714     3.26914    -0.33031     0.08104     0.34127
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.10 kB
  Total+kin.     4.709       5.214       5.365      -0.344       0.222       0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56707093 eV

  energy  without entropy=     -460.31381369  energy(sigma->0) =     -460.44044231
 
 d Force =-0.1135151E+00[-0.131E+00,-0.956E-01]  d Energy =-0.1134902E+00-0.249E-04
 d Force =-0.2181032E+00[-0.253E+00,-0.183E+00]  d Ewald  =-0.2181063E+00 0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.567071  see above
  kinetic energy EKIN   =         9.593652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.07 K)
  nose potential ES     =       -10.772846
  nose kinetic   EPS    =         0.411490
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334776 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5434
    FEWALD:  cpu time    0.0235: real time    0.0242

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        803.75        795.00

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.980
     LOOP+:  cpu time    5.8371: real time    6.1843


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1196
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.4835: real time    1.4837
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6592: real time    1.6989

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1074810E+00  (-0.6843073E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0651875 magnetization 

  free energy =  -0.460459589941E+03  energy without entropy=  -0.460207145814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2439: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4645506E-05  (-0.4615383E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0652605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.460459594587E+03  energy without entropy=  -0.460207159454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8404: real time    0.8406
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9671: real time    0.9806

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3007972E-07  (-0.9231345E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0652605 magnetization 

  free energy =  -0.460459594557E+03  energy without entropy=  -0.460207153629E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.75470  -627.52840  -625.25945    -0.78395     1.89304     0.76742
  Hartree     3.80294     5.09821     5.09795     0.11380     0.89927    -0.40977
  E(xc)    -439.64918  -439.74312  -439.66512     0.00941    -0.01221     0.00508
  Local      24.35490    21.25371    21.87035    -0.09697    -2.56536     0.94616
  n-local   377.95829   377.95829   377.95829     0.00000     0.00000     0.00000
  augment    17.18181    17.18181    17.18181     0.00000     0.00000     0.00000
  Kinetic   620.80394   623.69791   621.30917    -0.22865     0.05485    -0.22553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78652    10.00693    10.58151    -0.98636     0.26960     1.08336
  in kB       2.75896     3.14217     3.32259    -0.30972     0.08465     0.34018
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.03 kB
  Total+kin.     4.613       5.164       5.302      -0.326       0.212       0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45959456 eV

  energy  without entropy=     -460.20715363  energy(sigma->0) =     -460.33337409
 
 d Force =-0.1074535E+00[-0.124E+00,-0.906E-01]  d Energy =-0.1074764E+00 0.229E-04
 d Force =-0.2007401E+00[-0.234E+00,-0.168E+00]  d Ewald  =-0.2007422E+00 0.212E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.459595  see above
  kinetic energy EKIN   =         9.062483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.57 K)
  nose potential ES     =       -10.330833
  nose kinetic   EPS    =         0.396322
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331623 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5685
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        804.57        795.70

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.980
     LOOP+:  cpu time    5.8485: real time    6.2214


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4950: real time    1.4952
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6705: real time    1.7120

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.9889856E-01  (-0.6796957E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0656497 magnetization 

  free energy =  -0.460360696029E+03  energy without entropy=  -0.460108949953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1082
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0588: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2617

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4368102E-05  (-0.4398178E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0657166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6437
  0.6437

  free energy =  -0.460360700397E+03  energy without entropy=  -0.460108950265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8375: real time    0.8376
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9557: real time    0.9826

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.6660230E-08  (-0.7801664E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0657166 magnetization 

  free energy =  -0.460360700391E+03  energy without entropy=  -0.460108953859E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0593
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.71475  -627.44888  -625.20009    -0.71996     1.89398     0.78998
  Hartree     3.82495     5.10862     5.14281     0.11330     0.92236    -0.40559
  E(xc)    -439.66358  -439.76122  -439.68410     0.00859    -0.01217     0.00549
  Local      24.27591    21.20157    21.71313    -0.11264    -2.59914     0.94503
  n-local   378.04814   378.04814   378.04814     0.00000     0.00000     0.00000
  augment    17.18549    17.18549    17.18549     0.00000     0.00000     0.00000
  Kinetic   620.79148   623.76627   621.44207    -0.20802     0.07408    -0.24783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83615    10.18849    10.73595    -0.91874     0.27910     1.08707
  in kB       2.77455     3.19918     3.37108    -0.28848     0.08764     0.34134
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.96 kB
  Total+kin.     4.522       5.113       5.244      -0.307       0.202       0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.36070039 eV

  energy  without entropy=     -460.10895386  energy(sigma->0) =     -460.23482713
 
 d Force =-0.9889570E-01[-0.115E+00,-0.831E-01]  d Energy =-0.9889417E-01-0.154E-05
 d Force =-0.1788390E+00[-0.210E+00,-0.148E+00]  d Ewald  =-0.1788397E+00 0.677E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.360700  see above
  kinetic energy EKIN   =         8.576128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.46 K)
  nose potential ES     =        -9.903464
  nose kinetic   EPS    =         0.359334
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328703 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5743
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        804.65        795.74

    ORTHCH:  cpu time    0.1034: real time    0.1034
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.980
     LOOP+:  cpu time    5.8486: real time    6.2453


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4886: real time    1.4887
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6638: real time    1.7015

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.8820363E-01  (-0.6465346E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0660467 magnetization 

  free energy =  -0.460272496763E+03  energy without entropy=  -0.460021307809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4289558E-05  (-0.4278573E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0661081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6081
  0.6081

  free energy =  -0.460272501053E+03  energy without entropy=  -0.460021319140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8398: real time    0.8400
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9510: real time    0.9797

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1653052E-07  (-0.8258480E-07)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0661081 magnetization 

  free energy =  -0.460272501036E+03  energy without entropy=  -0.460021313674E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.67730  -627.38607  -625.14724    -0.66002     1.88313     0.81944
  Hartree     3.84363     5.11378     5.18161     0.10977     0.93993    -0.40042
  E(xc)    -439.67648  -439.77716  -439.69991     0.00780    -0.01177     0.00554
  Local      24.20597    21.16826    21.57427    -0.11905    -2.61234     0.93809
  n-local   378.12577   378.12577   378.12577     0.00000     0.00000     0.00000
  augment    17.18864    17.18864    17.18864     0.00000     0.00000     0.00000
  Kinetic   620.77680   623.82368   621.56185    -0.18790     0.08736    -0.26450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87554    10.34540    10.87349    -0.84940     0.28630     1.09815
  in kB       2.78691     3.24845     3.41427    -0.26671     0.08990     0.34482
  external pressure =        3.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.90 kB
  Total+kin.     4.439       5.065       5.191      -0.287       0.191       0.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27250104 eV

  energy  without entropy=     -460.02131367  energy(sigma->0) =     -460.14690736
 
 d Force =-0.8820847E-01[-0.103E+00,-0.733E-01]  d Energy =-0.8819935E-01-0.911E-05
 d Force =-0.1531181E+00[-0.183E+00,-0.124E+00]  d Ewald  =-0.1531177E+00-0.429E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.272501  see above
  kinetic energy EKIN   =         8.143450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.01 K)
  nose potential ES     =        -9.502749
  nose kinetic   EPS    =         0.305766
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326034 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5577
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        803.98        795.43

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.981
     LOOP+:  cpu time    5.8484: real time    6.2159


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1235
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5226: real time    1.5229
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6986: real time    1.7415

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.7574431E-01  (-0.6117438E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0663699 magnetization 

  free energy =  -0.460196756747E+03  energy without entropy=  -0.459945988838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0465: real time    1.0467
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2562

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4242497E-05  (-0.4249511E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0664280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6248
  0.6248

  free energy =  -0.460196760990E+03  energy without entropy=  -0.459945989140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8285: real time    0.8287
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9543: real time    0.9710

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.3407422E-08  (-0.7381639E-07)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0664280 magnetization 

  free energy =  -0.460196760986E+03  energy without entropy=  -0.459945992192E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.64390  -627.34034  -625.10210    -0.60398     1.86066     0.85571
  Hartree     3.85746     5.11344     5.21483     0.10322     0.95211    -0.39423
  E(xc)    -439.68725  -439.79032  -439.71263     0.00703    -0.01104     0.00530
  Local      24.14840    21.15439    21.45465    -0.11644    -2.60588     0.92547
  n-local   378.19452   378.19452   378.19452     0.00000     0.00000     0.00000
  augment    17.19123    17.19123    17.19123     0.00000     0.00000     0.00000
  Kinetic   620.75935   623.86870   621.66726    -0.16844     0.09516    -0.27555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.90833    10.48012    10.99627    -0.77861     0.29100     1.11670
  in kB       2.79721     3.29075     3.45282    -0.24448     0.09137     0.35064
  external pressure =        3.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.84 kB
  Total+kin.     4.365       5.021       5.146      -0.267       0.180       0.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.19676099 eV

  energy  without entropy=     -459.94599219  energy(sigma->0) =     -460.07137659
 
 d Force =-0.7575320E-01[-0.899E-01,-0.616E-01]  d Energy =-0.7574005E-01-0.132E-04
 d Force =-0.1242810E+00[-0.152E+00,-0.962E-01]  d Ewald  =-0.1242798E+00-0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1946


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.196761  see above
  kinetic energy EKIN   =         7.770297
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.42 K)
  nose potential ES     =        -9.139374
  nose kinetic   EPS    =         0.242184
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323653 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5645
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        803.55        795.39

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.983
     LOOP+:  cpu time    5.8690: real time    6.2221


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4111: real time    1.4113
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5892: real time    1.6230

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.6190241E-01  (-0.5834487E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0666250 magnetization 

  free energy =  -0.460134858578E+03  energy without entropy=  -0.459884358655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2671: real time    1.2875

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3647361E-05  (-0.3640604E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0666744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  0.5888

  free energy =  -0.460134862226E+03  energy without entropy=  -0.459884368730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1141
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8112: real time    0.8114
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9240: real time    0.9527

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1247827E-07  (-0.7296366E-07)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0666744 magnetization 

  free energy =  -0.460134862213E+03  energy without entropy=  -0.459884363624E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.61587  -627.31186  -625.06559    -0.55165     1.82675     0.89866
  Hartree     3.86685     5.10741     5.24130     0.09391     0.95900    -0.38696
  E(xc)    -439.69535  -439.80028  -439.72239     0.00627    -0.01004     0.00485
  Local      24.10436    21.16026    21.35667    -0.10530    -2.58066     0.90720
  n-local   378.24842   378.24842   378.24842     0.00000     0.00000     0.00000
  augment    17.19321    17.19321    17.19321     0.00000     0.00000     0.00000
  Kinetic   620.73847   623.90109   621.75647    -0.14990     0.09785    -0.28118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.92861    10.58677    11.09660    -0.70667     0.29292     1.14257
  in kB       2.80358     3.32424     3.48433    -0.22190     0.09198     0.35877
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.59 kB
  total pressure  =      4.80 kB
  Total+kin.     4.300       4.982       5.107      -0.246       0.168       0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.13486221 eV

  energy  without entropy=     -459.88436362  energy(sigma->0) =     -460.00961292
 
 d Force =-0.6189551E-01[-0.754E-01,-0.484E-01]  d Energy =-0.6189877E-01 0.326E-05
 d Force =-0.9301731E-01[-0.120E+00,-0.661E-01]  d Ewald  =-0.9301602E-01-0.129E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.134862  see above
  kinetic energy EKIN   =         7.460174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.78 K)
  nose potential ES     =        -8.822556
  nose kinetic   EPS    =         0.175663
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321581 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5605
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        802.58        795.62

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.985
     LOOP+:  cpu time    5.7568: real time    6.1201


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4884: real time    1.4890
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6642: real time    1.7026

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.4694990E-01  (-0.5822336E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0667992 magnetization 

  free energy =  -0.460087912325E+03  energy without entropy=  -0.459837535876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1195
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2850

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3505544E-05  (-0.3495156E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0668376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.460087915831E+03  energy without entropy=  -0.459837533454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1114
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8066: real time    0.8068
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9305: real time    0.9465

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1147691E-07  (-0.6809289E-07)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0668376 magnetization 

  free energy =  -0.460087915820E+03  energy without entropy=  -0.459837537953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.59431  -627.30060  -625.03844    -0.50282     1.78162     0.94814
  Hartree     3.87057     5.09579     5.26163     0.08191     0.96081    -0.37860
  E(xc)    -439.70032  -439.80679  -439.72932     0.00553    -0.00882     0.00423
  Local      24.07636    21.18573    21.28048    -0.08606    -2.53778     0.88342
  n-local   378.28481   378.28481   378.28481     0.00000     0.00000     0.00000
  augment    17.19452    17.19452    17.19452     0.00000     0.00000     0.00000
  Kinetic   620.71383   623.91989   621.82875    -0.13232     0.09599    -0.28153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93397    10.66186    11.17093    -0.63376     0.29182     1.17566
  in kB       2.80526     3.34782     3.50767    -0.19900     0.09163     0.36916
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.53 kB
  total pressure  =      4.75 kB
  Total+kin.     4.243       4.946       5.073      -0.225       0.155       0.226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.08791582 eV

  energy  without entropy=     -459.83753795  energy(sigma->0) =     -459.96272689
 
 d Force =-0.4697211E-01[-0.600E-01,-0.340E-01]  d Energy =-0.4694639E-01-0.257E-04
 d Force =-0.5997652E-01[-0.859E-01,-0.340E-01]  d Ewald  =-0.5997461E-01-0.190E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.087916  see above
  kinetic energy EKIN   =         7.214908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.16 K)
  nose potential ES     =        -8.559956
  nose kinetic   EPS    =         0.113060
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319903 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5560
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        803.20        796.25

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.987
     LOOP+:  cpu time    5.8397: real time    6.1833


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5304: real time    1.5305
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7061: real time    1.7455

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3126584E-01  (-0.5981896E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0668876 magnetization 

  free energy =  -0.460056649988E+03  energy without entropy=  -0.459806237886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1149
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0620: real time    1.0622
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5269908E-05  (-0.5261983E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0669177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249

  free energy =  -0.460056655258E+03  energy without entropy=  -0.459806246894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8742: real time    0.8744
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0035: real time    1.0230

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3398691E-07  (-0.8882898E-07)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0669177 magnetization 

  free energy =  -0.460056655292E+03  energy without entropy=  -0.459806243769E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.58009  -627.30639  -625.02111    -0.45724     1.72549     1.00398
  Hartree     3.86918     5.07839     5.27483     0.06747     0.95766    -0.36910
  E(xc)    -439.70182  -439.80981  -439.73345     0.00483    -0.00743     0.00348
  Local      24.06477    21.23074    21.22771    -0.05930    -2.47829     0.85419
  n-local   378.30950   378.30950   378.30950     0.00000     0.00000     0.00000
  augment    17.19514    17.19514    17.19514     0.00000     0.00000     0.00000
  Kinetic   620.68547   623.92511   621.88280    -0.11589     0.09002    -0.27685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93066    10.71120    11.22393    -0.56013     0.28744     1.21569
  in kB       2.80422     3.36331     3.52431    -0.17588     0.09026     0.38173
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.49 kB
  total pressure  =      4.72 kB
  Total+kin.     4.197       4.916       5.047      -0.204       0.142       0.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.05665529 eV

  energy  without entropy=     -459.80624377  energy(sigma->0) =     -459.93144953
 
 d Force =-0.3126743E-01[-0.439E-01,-0.187E-01]  d Energy =-0.3126053E-01-0.690E-05
 d Force =-0.2576216E-01[-0.511E-01,-0.445E-03]  d Ewald  =-0.2576021E-01-0.196E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.056655  see above
  kinetic energy EKIN   =         7.035250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  218.58 K)
  nose potential ES     =        -8.357634
  nose kinetic   EPS    =         0.060425
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318614 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3791: real time    0.6108
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        804.14        796.72

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.989
     LOOP+:  cpu time    5.9606: real time    6.3676


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5535: real time    1.5537
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7296: real time    1.7682

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1508720E-01  (-0.6222961E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0668908 magnetization 

  free energy =  -0.460041568058E+03  energy without entropy=  -0.459790972486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1128
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0836: real time    1.0838
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2748: real time    1.2908

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5720713E-05  (-0.5715878E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0669093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5970
  0.5970

  free energy =  -0.460041573778E+03  energy without entropy=  -0.459790971913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8428: real time    0.8431
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9766: real time    0.9927

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2366278E-07  (-0.9480305E-07)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0669093 magnetization 

  free energy =  -0.460041573802E+03  energy without entropy=  -0.459790976666E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.57384  -627.32893  -625.01389    -0.41469     1.65857     1.06597
  Hartree     3.86178     5.05544     5.28162     0.05064     0.94976    -0.35840
  E(xc)    -439.69967  -439.80937  -439.73480     0.00418    -0.00584     0.00259
  Local      24.07128    21.29482    21.19781    -0.02543    -2.40342     0.81950
  n-local   378.32196   378.32196   378.32196     0.00000     0.00000     0.00000
  augment    17.19505    17.19505    17.19505     0.00000     0.00000     0.00000
  Kinetic   620.65339   623.91597   621.91851    -0.10065     0.08057    -0.26733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91845    10.73345    11.25477    -0.48595     0.27962     1.26233
  in kB       2.80039     3.37030     3.53399    -0.15259     0.08780     0.39637
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.46 kB
  total pressure  =      4.69 kB
  Total+kin.     4.161       4.891       5.028      -0.183       0.128       0.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.04157380 eV

  energy  without entropy=     -459.79097667  energy(sigma->0) =     -459.91627523
 
 d Force =-0.1509081E-01[-0.275E-01,-0.272E-02]  d Energy =-0.1508149E-01-0.932E-05
 d Force = 0.9083982E-02[-0.159E-01, 0.340E-01]  d Ewald  = 0.9085897E-02-0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.041574  see above
  kinetic energy EKIN   =         6.921279
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.04 K)
  nose potential ES     =        -8.220027
  nose kinetic   EPS    =         0.022551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317770 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3783: real time    0.5889
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        803.87        796.25

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.992
     LOOP+:  cpu time    5.9686: real time    6.3518


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5613: real time    1.5616
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7370: real time    1.7777

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1276036E-02  (-0.6376924E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0667985 magnetization 

  free energy =  -0.460042849815E+03  energy without entropy=  -0.459791911476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1095: real time    0.1263
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2740: real time    1.2931

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6307271E-05  (-0.6309223E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0668132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486

  free energy =  -0.460042856122E+03  energy without entropy=  -0.459791922370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8666: real time    0.8670
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9920: real time    1.0121

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.5670563E-07  (-0.9883891E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0668132 magnetization 

  free energy =  -0.460042856178E+03  energy without entropy=  -0.459791919140E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2255: real time    0.2256
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.57597  -627.36783  -625.01690    -0.37496     1.58110     1.13393
  Hartree     3.84910     5.02669     5.28146     0.03166     0.93732    -0.34648
  E(xc)    -439.69386  -439.80553  -439.73337     0.00366    -0.00407     0.00157
  Local      24.09559    21.37776    21.19146     0.01498    -2.31429     0.77939
  n-local   378.31508   378.31508   378.31508     0.00000     0.00000     0.00000
  augment    17.19426    17.19426    17.19426     0.00000     0.00000     0.00000
  Kinetic   620.61801   623.89256   621.93518    -0.08681     0.06805    -0.25318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89070    10.72150    11.25567    -0.41147     0.26810     1.31523
  in kB       2.79168     3.36655     3.53428    -0.12920     0.08418     0.41298
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.44 kB
  total pressure  =      4.67 kB
  Total+kin.     4.134       4.870       5.013      -0.161       0.113       0.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.04285618 eV

  energy  without entropy=     -459.79191914  energy(sigma->0) =     -459.91738766
 
 d Force = 0.1260816E-02[-0.110E-01, 0.135E-01]  d Energy = 0.1282377E-02-0.216E-04
 d Force = 0.4402961E-01[ 0.192E-01, 0.689E-01]  d Ewald  = 0.4403134E-01-0.173E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.042856  see above
  kinetic energy EKIN   =         6.872735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.53 K)
  nose potential ES     =        -8.149951
  nose kinetic   EPS    =         0.002667
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317406 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3795: real time    0.6301
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        803.71        796.72

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.995
     LOOP+:  cpu time    5.9869: real time    6.4387


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5698: real time    1.5701
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7452: real time    1.7820

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1754855E-01  (-0.6193145E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0666280 magnetization 

  free energy =  -0.460060404670E+03  energy without entropy=  -0.459808977829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0583: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2631

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5935854E-05  (-0.5901438E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0666338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.5829

  free energy =  -0.460060410606E+03  energy without entropy=  -0.459808978761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9072: real time    0.9074
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0329: real time    1.0517

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2608022E-07  (-0.1133061E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0666338 magnetization 

  free energy =  -0.460060410632E+03  energy without entropy=  -0.459808983176E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.58665  -627.42256  -625.03005    -0.33782     1.49335     1.20763
  Hartree     3.83026     4.99278     5.27512     0.01055     0.92053    -0.33330
  E(xc)    -439.68447  -439.79825  -439.72915     0.00328    -0.00214     0.00042
  Local      24.13888    21.47839    21.20764     0.06150    -2.21206     0.73379
  n-local   378.29303   378.29303   378.29303     0.00000     0.00000     0.00000
  augment    17.19279    17.19279    17.19279     0.00000     0.00000     0.00000
  Kinetic   620.57990   623.85442   621.93312    -0.07438     0.05306    -0.23455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.85225    10.67910    11.23100    -0.33686     0.25274     1.37400
  in kB       2.77960     3.35323     3.52653    -0.10578     0.07936     0.43143
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.44 kB
  total pressure  =      4.66 kB
  Total+kin.     4.116       4.854       5.004      -0.140       0.097       0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.06041063 eV

  energy  without entropy=     -459.80898318  energy(sigma->0) =     -459.93469690
 
 d Force = 0.1755254E-01[ 0.527E-02, 0.298E-01]  d Energy = 0.1755445E-01-0.191E-05
 d Force = 0.7856460E-01[ 0.535E-01, 0.104E+00]  d Ewald  = 0.7856627E-01-0.166E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.060411  see above
  kinetic energy EKIN   =         6.889264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.05 K)
  nose potential ES     =        -8.148606
  nose kinetic   EPS    =         0.002252
  ---------------------------------------------------
  total energy   ETOTAL =      -461.317501 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3787: real time    0.5817
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        803.63        797.19

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.998
     LOOP+:  cpu time    6.0106: real time    6.3846


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5801: real time    1.5804
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7552: real time    1.7945

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3347478E-01  (-0.6461824E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0663828 magnetization 

  free energy =  -0.460093885383E+03  energy without entropy=  -0.459841816778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0588: real time    1.0590
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2450: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7066451E-05  (-0.7062659E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0663787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066

  free energy =  -0.460093892449E+03  energy without entropy=  -0.459841825858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8933: real time    0.8935
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0188: real time    1.0352

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.8035431E-07  (-0.1104119E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0663787 magnetization 

  free energy =  -0.460093892530E+03  energy without entropy=  -0.459841824078E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2932: real time    0.2938
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.60584  -627.49250  -625.05313    -0.30310     1.39560     1.28684
  Hartree     3.80642     4.95356     5.26210    -0.01244     0.89959    -0.31874
  E(xc)    -439.67165  -439.78742  -439.72206     0.00308    -0.00007    -0.00084
  Local      24.19988    21.59612    21.24659     0.11349    -2.09780     0.68252
  n-local   378.25270   378.25270   378.25270     0.00000     0.00000     0.00000
  augment    17.19072    17.19072    17.19072     0.00000     0.00000     0.00000
  Kinetic   620.54018   623.80208   621.91177    -0.06346     0.03600    -0.21161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80092    10.60377    11.17720    -0.26243     0.23333     1.43816
  in kB       2.76348     3.32958     3.50964    -0.08240     0.07326     0.45158
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.45 kB
  total pressure  =      4.65 kB
  Total+kin.     4.107       4.842       4.999      -0.118       0.081       0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.09389253 eV

  energy  without entropy=     -459.84182408  energy(sigma->0) =     -459.96785830
 
 d Force = 0.3348413E-01[ 0.210E-01, 0.460E-01]  d Energy = 0.3348190E-01 0.223E-05
 d Force = 0.1121889E+00[ 0.867E-01, 0.138E+00]  d Ewald  = 0.1121902E+00-0.132E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1412: real time    0.1935


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.093893  see above
  kinetic energy EKIN   =         6.970438
  kin. lattice  EKIN_LAT=         0.000000  (temperature  216.57 K)
  nose potential ES     =        -8.215582
  nose kinetic   EPS    =         0.020971
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318066 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3731: real time    0.5476
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        804.34        797.89

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.001
     LOOP+:  cpu time    5.9961: real time    6.3470


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5587: real time    1.5589
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7341: real time    1.7714

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4886022E-01  (-0.6864464E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0660668 magnetization 

  free energy =  -0.460142752672E+03  energy without entropy=  -0.459889903501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0568: real time    1.0570
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2633

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8192671E-05  (-0.8148518E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0660494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5834
  0.5834

  free energy =  -0.460142760865E+03  energy without entropy=  -0.459889903476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8764: real time    0.8767
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9947: real time    1.0162

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4965068E-07  (-0.1414368E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0660494 magnetization 

  free energy =  -0.460142760915E+03  energy without entropy=  -0.459889909431E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0648
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2250: real time    0.2252
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.63322  -627.57690  -625.08575    -0.27062     1.28820     1.37129
  Hartree     3.77700     4.90941     5.24341    -0.03738     0.87463    -0.30271
  E(xc)    -439.65565  -439.77281  -439.71196     0.00301     0.00209    -0.00224
  Local      24.27891    21.72988    21.30655     0.17069    -1.97263     0.62544
  n-local   378.19408   378.19408   378.19408     0.00000     0.00000     0.00000
  augment    17.18804    17.18804    17.18804     0.00000     0.00000     0.00000
  Kinetic   620.49972   623.73521   621.87195    -0.05413     0.01752    -0.18457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73740    10.49543    11.09484    -0.18842     0.20981     1.50721
  in kB       2.74354     3.29556     3.48377    -0.05916     0.06588     0.47326
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.47 kB
  total pressure  =      4.65 kB
  Total+kin.     4.106       4.834       5.000      -0.097       0.063       0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.14276091 eV

  energy  without entropy=     -459.88990943  energy(sigma->0) =     -460.01633517
 
 d Force = 0.4883681E-01[ 0.361E-01, 0.616E-01]  d Energy = 0.4886838E-01-0.316E-04
 d Force = 0.1444049E+00[ 0.118E+00, 0.171E+00]  d Ewald  = 0.1444056E+00-0.707E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.142761  see above
  kinetic energy EKIN   =         7.115799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.08 K)
  nose potential ES     =        -8.348874
  nose kinetic   EPS    =         0.056714
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319122 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3743: real time    0.5888
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        803.91        796.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.004
     LOOP+:  cpu time    5.9552: real time    6.3455


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5465: real time    1.5468
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7222: real time    1.7575

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6342198E-01  (-0.6979521E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0656744 magnetization 

  free energy =  -0.460206182847E+03  energy without entropy=  -0.459952411800E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0561: real time    1.0563
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2610

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7004298E-05  (-0.6989705E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0656495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.460206189851E+03  energy without entropy=  -0.459952420145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1032
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9154: real time    0.9158
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0320: real time    1.0476

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8874667E-07  (-0.1165585E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0656495 magnetization 

  free energy =  -0.460206189940E+03  energy without entropy=  -0.459952419096E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.66824  -627.67493  -625.12737    -0.24025     1.17156     1.46067
  Hartree     3.74331     4.86042     5.21891    -0.06413     0.84586    -0.28503
  E(xc)    -439.63680  -439.75422  -439.69861     0.00303     0.00428    -0.00377
  Local      24.37404    21.87862    21.38698     0.23258    -1.83778     0.56236
  n-local   378.11921   378.11921   378.11921     0.00000     0.00000     0.00000
  augment    17.18481    17.18481    17.18481     0.00000     0.00000     0.00000
  Kinetic   620.45986   623.65451   621.81363    -0.04645    -0.00195    -0.15364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66470    10.35692    10.98605    -0.11521     0.18197     1.58058
  in kB       2.72071     3.25207     3.44962    -0.03618     0.05714     0.49630
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.51 kB
  total pressure  =      4.65 kB
  Total+kin.     4.115       4.830       5.005      -0.075       0.044       0.409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.20618994 eV

  energy  without entropy=     -459.95241910  energy(sigma->0) =     -460.07930452
 
 d Force = 0.6341727E-01[ 0.503E-01, 0.766E-01]  d Energy = 0.6342902E-01-0.118E-04
 d Force = 0.1746678E+00[ 0.148E+00, 0.202E+00]  d Ewald  = 0.1746680E+00-0.137E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.206190  see above
  kinetic energy EKIN   =         7.324752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.58 K)
  nose potential ES     =        -8.544891
  nose kinetic   EPS    =         0.105743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320585 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3748: real time    0.5380
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.73        797.70

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.007
     LOOP+:  cpu time    5.9826: real time    6.3152


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5579: real time    1.5582
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7746

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.7684221E-01  (-0.7612844E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652231 magnetization 

  free energy =  -0.460283032064E+03  energy without entropy=  -0.460028218390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0665: real time    1.0668
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2550: real time    1.2741

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8386044E-05  (-0.8327610E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673

  free energy =  -0.460283040450E+03  energy without entropy=  -0.460028220324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9382: real time    0.9385
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0665: real time    1.0823

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4862795E-07  (-0.1555558E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651927 magnetization 

  free energy =  -0.460283040499E+03  energy without entropy=  -0.460028224778E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2156: real time    0.2157
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2250: real time    0.2252
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.71007  -627.78557  -625.17730    -0.21186     1.04618     1.55461
  Hartree     3.70495     4.80736     5.18953    -0.09252     0.81350    -0.26580
  E(xc)    -439.61558  -439.73160  -439.68174     0.00307     0.00649    -0.00542
  Local      24.48487    22.04054    21.48587     0.29860    -1.69448     0.49332
  n-local   378.04062   378.04062   378.04062     0.00000     0.00000     0.00000
  augment    17.18113    17.18113    17.18113     0.00000     0.00000     0.00000
  Kinetic   620.42207   623.56006   621.73784    -0.04049    -0.02182    -0.11906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59650    10.20105    10.86445    -0.04320     0.14986     1.65764
  in kB       2.69930     3.20312     3.41143    -0.01357     0.04706     0.52050
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.66 kB
  Total+kin.     4.137       4.836       5.020      -0.054       0.024       0.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.28304050 eV

  energy  without entropy=     -460.02822478  energy(sigma->0) =     -460.15563264
 
 d Force = 0.7687740E-01[ 0.631E-01, 0.906E-01]  d Energy = 0.7685056E-01 0.268E-04
 d Force = 0.2024250E+00[ 0.174E+00, 0.231E+00]  d Ewald  = 0.2024241E+00 0.901E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.283040  see above
  kinetic energy EKIN   =         7.596160
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.01 K)
  nose potential ES     =        -8.798470
  nose kinetic   EPS    =         0.162953
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322397 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3737: real time    0.5536
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        803.48        797.23

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.009
     LOOP+:  cpu time    6.0374: real time    6.3929


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1190
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5594: real time    1.5597
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7353: real time    1.7747

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.8897727E-01  (-0.7767424E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0647215 magnetization 

  free energy =  -0.460372017719E+03  energy without entropy=  -0.460116039713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0467: real time    1.0469
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2237: real time    1.2537

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5839517E-05  (-0.5833461E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0646766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389

  free energy =  -0.460372023559E+03  energy without entropy=  -0.460116050473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8834: real time    0.8837
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0114: real time    1.0268

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.7465269E-07  (-0.1008439E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0646766 magnetization 

  free energy =  -0.460372023634E+03  energy without entropy=  -0.460116047696E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2250: real time    0.2252
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.75763  -627.90770  -625.23469    -0.18537     0.91269     1.65270
  Hartree     3.66339     4.75019     5.15524    -0.12252     0.77777    -0.24478
  E(xc)    -439.59261  -439.70520  -439.66116     0.00311     0.00866    -0.00716
  Local      24.60869    22.21448    21.60203     0.36832    -1.54407     0.41801
  n-local   377.94817   377.94817   377.94817     0.00000     0.00000     0.00000
  augment    17.17701    17.17701    17.17701     0.00000     0.00000     0.00000
  Kinetic   620.38808   623.45264   621.64493    -0.03629    -0.04156    -0.08114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52359    10.01808    10.72003     0.02725     0.11349     1.73764
  in kB       2.67640     3.14567     3.36608     0.00856     0.03564     0.54562
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.69 kB
  Total+kin.     4.170       4.847       5.040      -0.033       0.003       0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.37202363 eV

  energy  without entropy=     -460.11604770  energy(sigma->0) =     -460.24403566
 
 d Force = 0.8897077E-01[ 0.746E-01, 0.103E+00]  d Energy = 0.8898314E-01-0.124E-04
 d Force = 0.2270777E+00[ 0.197E+00, 0.257E+00]  d Ewald  = 0.2270762E+00 0.155E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.372024  see above
  kinetic energy EKIN   =         7.928092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.32 K)
  nose potential ES     =        -9.102907
  nose kinetic   EPS    =         0.222247
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324591 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3743: real time    0.5852
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        803.59        797.11

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
     LOOP+:  cpu time    5.9530: real time    6.3437


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1200
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5646: real time    1.5648
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7402: real time    1.7806

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9945306E-01  (-0.8806591E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0641582 magnetization 

  free energy =  -0.460471476622E+03  energy without entropy=  -0.460214238791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0487: real time    1.0489
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2381: real time    1.2584

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8363681E-05  (-0.8307504E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0641080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6344
  0.6344

  free energy =  -0.460471484986E+03  energy without entropy=  -0.460214244767E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1150
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9285: real time    0.9287
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0720

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5797938E-07  (-0.1496202E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0641080 magnetization 

  free energy =  -0.460471485044E+03  energy without entropy=  -0.460214247544E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.80951  -628.03999  -625.29851    -0.16068     0.77185     1.75443
  Hartree     3.61863     4.69000     5.11736    -0.15398     0.73891    -0.22193
  E(xc)    -439.56860  -439.67559  -439.63682     0.00314     0.01076    -0.00896
  Local      24.74399    22.39803    21.73255     0.44117    -1.38794     0.33637
  n-local   377.84640   377.84640   377.84640     0.00000     0.00000     0.00000
  augment    17.17245    17.17245    17.17245     0.00000     0.00000     0.00000
  Kinetic   620.35982   623.33273   621.53631    -0.03387    -0.06054    -0.04016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45169     9.81254    10.55824     0.09578     0.07304     1.81975
  in kB       2.65383     3.08113     3.31528     0.03008     0.02293     0.57140
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.72 kB
  Total+kin.     4.214       4.864       5.068      -0.012      -0.020       0.496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47148504 eV

  energy  without entropy=     -460.21424754  energy(sigma->0) =     -460.34286629
 
 d Force = 0.9946676E-01[ 0.843E-01, 0.115E+00]  d Energy = 0.9946141E-01 0.535E-05
 d Force = 0.2479840E+00[ 0.216E+00, 0.280E+00]  d Ewald  = 0.2479816E+00 0.242E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.471485  see above
  kinetic energy EKIN   =         8.317384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.42 K)
  nose potential ES     =        -9.450002
  nose kinetic   EPS    =         0.277037
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327066 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3782: real time    0.5570
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        804.14        797.58

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.014
     LOOP+:  cpu time    6.0222: real time    6.3832


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5770: real time    1.5773
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7525: real time    1.7884

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1079492E+00  (-0.9034031E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0635514 magnetization 

  free energy =  -0.460579434158E+03  energy without entropy=  -0.460320846633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0505: real time    1.0509
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2416: real time    1.2614

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7476571E-05  (-0.7470343E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0634946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305

  free energy =  -0.460579441635E+03  energy without entropy=  -0.460320858732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1108
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9080: real time    0.9082
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0323: real time    1.0473

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1126023E-06  (-0.1252759E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0634946 magnetization 

  free energy =  -0.460579441747E+03  energy without entropy=  -0.460320855851E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.86400  -628.18092  -625.36757    -0.13772     0.62461     1.85917
  Hartree     3.57267     4.62658     5.07585    -0.18665     0.69712    -0.19710
  E(xc)    -439.54425  -439.64357  -439.60901     0.00316     0.01278    -0.01080
  Local      24.88669    22.58998    21.87582     0.51648    -1.22757     0.24820
  n-local   377.72972   377.72972   377.72972     0.00000     0.00000     0.00000
  augment    17.16755    17.16755    17.16755     0.00000     0.00000     0.00000
  Kinetic   620.33971   623.20136   621.41294    -0.03323    -0.07819     0.00353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37659     9.57921    10.37379     0.16203     0.02874     1.90300
  in kB       2.63025     3.00787     3.25737     0.05088     0.00902     0.59754
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.75 kB
  Total+kin.     4.268       4.886       5.100       0.009      -0.043       0.525


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.57944175 eV

  energy  without entropy=     -460.32085585  energy(sigma->0) =     -460.45014880
 
 d Force = 0.1079589E+00[ 0.919E-01, 0.124E+00]  d Energy = 0.1079567E+00 0.218E-05
 d Force = 0.2644736E+00[ 0.231E+00, 0.298E+00]  d Ewald  = 0.2644700E+00 0.353E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.579442  see above
  kinetic energy EKIN   =         8.758922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.14 K)
  nose potential ES     =        -9.830140
  nose kinetic   EPS    =         0.320863
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329797 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3785: real time    0.5599
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        804.18        798.01

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.015
     LOOP+:  cpu time    6.0124: real time    6.3682


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5612: real time    1.5614
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7377: real time    1.7764

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1140921E+00  (-0.1223329E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0629156 magnetization 

  free energy =  -0.460693533695E+03  energy without entropy=  -0.460433535353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0584: real time    1.0586
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2684

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8067468E-05  (-0.7988327E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5747
  0.5747

  free energy =  -0.460693541762E+03  energy without entropy=  -0.460433542201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9397: real time    0.9399
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0645: real time    1.0796

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4397543E-07  (-0.1644096E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628575 magnetization 

  free energy =  -0.460693541806E+03  energy without entropy=  -0.460433544386E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.91907  -628.32877  -625.44051    -0.11644     0.47209     1.96621
  Hartree     3.52541     4.56165     5.03248    -0.22059     0.65279    -0.17023
  E(xc)    -439.52025  -439.61016  -439.57847     0.00318     0.01472    -0.01270
  Local      25.03467    22.78697    22.02793     0.59386    -1.06475     0.15358
  n-local   377.60887   377.60887   377.60887     0.00000     0.00000     0.00000
  augment    17.16244    17.16244    17.16244     0.00000     0.00000     0.00000
  Kinetic   620.32999   623.05947   621.27726    -0.03428    -0.09375     0.04934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31057     9.32897    10.17850     0.22573    -0.01890     1.98619
  in kB       2.60951     2.92929     3.19604     0.07088    -0.00594     0.62366
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.80 kB
  Total+kin.     4.333       4.914       5.139       0.029      -0.067       0.553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69354181 eV

  energy  without entropy=     -460.43354439  energy(sigma->0) =     -460.56354310
 
 d Force = 0.1140990E+00[ 0.970E-01, 0.131E+00]  d Energy = 0.1141001E+00-0.111E-05
 d Force = 0.2758706E+00[ 0.240E+00, 0.312E+00]  d Ewald  = 0.2758662E+00 0.444E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.693542  see above
  kinetic energy EKIN   =         9.245119
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.24 K)
  nose potential ES     =       -10.232417
  nose kinetic   EPS    =         0.348100
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332740 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5601
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        804.45        797.77

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.016
     LOOP+:  cpu time    6.0431: real time    6.3913


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1254
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.6056: real time    1.6058
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7818: real time    1.8275

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1176886E+00  (-0.1344682E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0622767 magnetization 

  free energy =  -0.460811230344E+03  energy without entropy=  -0.460549776773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0484: real time    1.0487
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2531

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9422089E-05  (-0.9421443E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0622043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7349
  0.7349

  free energy =  -0.460811239766E+03  energy without entropy=  -0.460549788767E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9616: real time    0.9618
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0896: real time    1.1060

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1417393E-06  (-0.1546018E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0622043 magnetization 

  free energy =  -0.460811239908E+03  energy without entropy=  -0.460549787234E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2934: real time    0.2944
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.97240  -628.48163  -625.51585    -0.09678     0.31563     2.07469
  Hartree     3.47949     4.49480     4.98740    -0.25545     0.60628    -0.14130
  E(xc)    -439.49718  -439.57641  -439.54640     0.00322     0.01661    -0.01474
  Local      25.18233    22.98768    22.18666     0.67244    -0.90127     0.05269
  n-local   377.48003   377.48003   377.48003     0.00000     0.00000     0.00000
  augment    17.15719    17.15719    17.15719     0.00000     0.00000     0.00000
  Kinetic   620.33338   622.90837   621.13073    -0.03706    -0.10663     0.09681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.25135     9.05854     9.96828     0.28637    -0.06939     2.06815
  in kB       2.59092     2.84438     3.13003     0.08992    -0.02179     0.64940
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.84 kB
  Total+kin.     4.408       4.945       5.181       0.050      -0.091       0.581


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81123991 eV

  energy  without entropy=     -460.54978723  energy(sigma->0) =     -460.68051357
 
 d Force = 0.1176982E+00[ 0.996E-01, 0.136E+00]  d Energy = 0.1176981E+00 0.533E-07
 d Force = 0.2815174E+00[ 0.243E+00, 0.320E+00]  d Ewald  = 0.2815119E+00 0.544E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.811240  see above
  kinetic energy EKIN   =         9.765516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.41 K)
  nose potential ES     =       -10.644830
  nose kinetic   EPS    =         0.354712
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335842 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.6400
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        803.83        798.12

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.017
     LOOP+:  cpu time    6.1005: real time    6.5544


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5828: real time    1.5831
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7583: real time    1.7981

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1185026E+00  (-0.1387925E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0616204 magnetization 

  free energy =  -0.460929742413E+03  energy without entropy=  -0.460666819300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0583: real time    1.0586
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2405: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1035297E-04  (-0.1026206E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5361
  0.5361

  free energy =  -0.460929752766E+03  energy without entropy=  -0.460666826706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9970: real time    0.9972
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1250: real time    1.1434

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5358652E-07  (-0.2116898E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615457 magnetization 

  free energy =  -0.460929752820E+03  energy without entropy=  -0.460666828742E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.02140  -628.63736  -625.59194    -0.07866     0.15680     2.18364
  Hartree     3.43510     4.42822     4.94218    -0.29104     0.55788    -0.11029
  E(xc)    -439.47536  -439.54322  -439.51428     0.00327     0.01842    -0.01693
  Local      25.32651    23.18790    22.34792     0.75152    -0.73890    -0.05420
  n-local   377.35173   377.35173   377.35173     0.00000     0.00000     0.00000
  augment    17.15188    17.15188    17.15188     0.00000     0.00000     0.00000
  Kinetic   620.35189   622.74945   620.97654    -0.04160    -0.11611     0.14509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20887     8.77710     9.75253     0.34348    -0.12190     2.14732
  in kB       2.57758     2.75601     3.06229     0.10785    -0.03828     0.67426
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.90 kB
  Total+kin.     4.494       4.979       5.227       0.070      -0.115       0.608


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92975282 eV

  energy  without entropy=     -460.66682874  energy(sigma->0) =     -460.79829078
 
 d Force = 0.1185112E+00[ 0.993E-01, 0.138E+00]  d Energy = 0.1185129E+00-0.168E-05
 d Force = 0.2808416E+00[ 0.240E+00, 0.321E+00]  d Ewald  = 0.2808347E+00 0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.929753  see above
  kinetic energy EKIN   =        10.306296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.21 K)
  nose potential ES     =       -11.054533
  nose kinetic   EPS    =         0.338939
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339051 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5575
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        803.87        797.54

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.017
     LOOP+:  cpu time    6.1134: real time    6.4713


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5637: real time    1.5640
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7396: real time    1.7804

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1162564E+00  (-0.1274973E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0609810 magnetization 

  free energy =  -0.461046009206E+03  energy without entropy=  -0.460781622841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0469: real time    1.0471
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2363: real time    1.2557

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6847361E-05  (-0.6814267E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0608987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6630
  0.6630

  free energy =  -0.461046016053E+03  energy without entropy=  -0.460781633584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8999: real time    0.9001
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0165: real time    1.0453

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.7185508E-07  (-0.1160728E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0608987 magnetization 

  free energy =  -0.461046016125E+03  energy without entropy=  -0.460781632110E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.06328  -628.79372  -625.66710    -0.06203    -0.00262     2.29195
  Hartree     3.39500     4.36148     4.89744    -0.32721     0.50811    -0.07727
  E(xc)    -439.45488  -439.51128  -439.48343     0.00333     0.02009    -0.01925
  Local      25.46095    23.38602    22.50851     0.83037    -0.57972    -0.16660
  n-local   377.21212   377.21212   377.21212     0.00000     0.00000     0.00000
  augment    17.14667    17.14667    17.14667     0.00000     0.00000     0.00000
  Kinetic   620.38802   622.58464   620.81708    -0.04764    -0.12158     0.19349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17311     8.47445     9.51980     0.39682    -0.17572     2.22231
  in kB       2.56635     2.66097     2.98921     0.12460    -0.05518     0.69781
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.95 kB
  Total+kin.     4.583       5.011       5.270       0.089      -0.138       0.634


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04601612 eV

  energy  without entropy=     -460.78163211  energy(sigma->0) =     -460.91382412
 
 d Force = 0.1162808E+00[ 0.960E-01, 0.137E+00]  d Energy = 0.1162633E+00 0.175E-04
 d Force = 0.2734072E+00[ 0.230E+00, 0.316E+00]  d Ewald  = 0.2733996E+00 0.765E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1940


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.046016  see above
  kinetic energy EKIN   =        10.850105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.11 K)
  nose potential ES     =       -11.448185
  nose kinetic   EPS    =         0.301825
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342271 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5980
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        804.18        797.85

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.016
     LOOP+:  cpu time    5.9868: real time    6.3863


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1267
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5296: real time    1.5299
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7056: real time    1.7528

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1109802E+00  (-0.1187274E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0603653 magnetization 

  free energy =  -0.461156996290E+03  energy without entropy=  -0.460891193979E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1196
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2661: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7973817E-05  (-0.7906355E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0602783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6407
  0.6407

  free energy =  -0.461157004264E+03  energy without entropy=  -0.460891202920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0081: real time    1.0083
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1302: real time    1.1507

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4826597E-07  (-0.1687536E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0602783 magnetization 

  free energy =  -0.461157004312E+03  energy without entropy=  -0.460891203906E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2942
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.09514  -628.94833  -625.73960    -0.04678    -0.16066     2.39839
  Hartree     3.35975     4.29694     4.85473    -0.36352     0.45740    -0.04235
  E(xc)    -439.43557  -439.48100  -439.45470     0.00341     0.02150    -0.02164
  Local      25.58170    23.57756    22.66400     0.90804    -0.42569    -0.28383
  n-local   377.09007   377.09007   377.09007     0.00000     0.00000     0.00000
  augment    17.14164    17.14164    17.14164     0.00000     0.00000     0.00000
  Kinetic   620.44329   622.41600   620.65615    -0.05528    -0.12253     0.24108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17424     8.18139     9.30078     0.44586    -0.22997     2.29166
  in kB       2.56671     2.56895     2.92044     0.14000    -0.07221     0.71958
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      5.01 kB
  Total+kin.     4.682       5.045       5.315       0.108      -0.161       0.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15700431 eV

  energy  without entropy=     -460.89120391  energy(sigma->0) =     -461.02410411
 
 d Force = 0.1110091E+00[ 0.897E-01, 0.132E+00]  d Energy = 0.1109882E+00 0.209E-04
 d Force = 0.2589843E+00[ 0.214E+00, 0.304E+00]  d Ewald  = 0.2589759E+00 0.837E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.157004  see above
  kinetic energy EKIN   =        11.376527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.46 K)
  nose potential ES     =       -11.812373
  nose kinetic   EPS    =         0.247427
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345422 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5811
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        804.34        797.66

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time    6.0838: real time    6.4808


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5970: real time    1.5972
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7728: real time    1.8153

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1026435E+00  (-0.1246690E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0597772 magnetization 

  free energy =  -0.461259647801E+03  energy without entropy=  -0.460992499263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1092: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0366: real time    1.0368
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2386: real time    1.2534

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1138938E-04  (-0.1138258E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0596952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

  free energy =  -0.461259659190E+03  energy without entropy=  -0.460992514181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0413: real time    1.0415
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1695: real time    1.1856

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1465210E-06  (-0.1831423E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0596952 magnetization 

  free energy =  -0.461259659337E+03  energy without entropy=  -0.460992513403E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.11410  -629.09883  -625.80775    -0.03282    -0.31521     2.50164
  Hartree     3.33226     4.23385     4.81458    -0.39964     0.40625    -0.00559
  E(xc)    -439.41730  -439.45270  -439.42842     0.00354     0.02255    -0.02396
  Local      25.68213    23.76126    22.81105     0.98353    -0.27879    -0.40526
  n-local   376.97110   376.97110   376.97110     0.00000     0.00000     0.00000
  augment    17.13691    17.13691    17.13691     0.00000     0.00000     0.00000
  Kinetic   620.51960   622.24555   620.49662    -0.06416    -0.11858     0.28710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.19910     7.88566     9.08259     0.49045    -0.28377     2.35393
  in kB       2.57451     2.47609     2.85193     0.15400    -0.08910     0.73913
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.44 kB
  total pressure  =      5.07 kB
  Total+kin.     4.784       5.073       5.354       0.127      -0.182       0.679


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25965934 eV

  energy  without entropy=     -460.99251340  energy(sigma->0) =     -461.12608637
 
 d Force = 0.1026874E+00[ 0.803E-01, 0.125E+00]  d Energy = 0.1026550E+00 0.323E-04
 d Force = 0.2376142E+00[ 0.190E+00, 0.285E+00]  d Ewald  = 0.2376056E+00 0.858E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.259659  see above
  kinetic energy EKIN   =        11.862816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.57 K)
  nose potential ES     =       -12.134119
  nose kinetic   EPS    =         0.182587
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348374 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5842
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        803.83        797.23

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time    6.1720: real time    6.5541


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5835: real time    1.5837
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7618: real time    1.7974

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.9145399E-01  (-0.1291115E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0592381 magnetization 

  free energy =  -0.461351113175E+03  energy without entropy=  -0.461082723049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0485: real time    1.0487
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2379: real time    1.2539

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1222938E-04  (-0.1216819E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0591648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655

  free energy =  -0.461351125405E+03  energy without entropy=  -0.461082735914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0230: real time    1.0234
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1483: real time    1.1626

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.1174512E-06  (-0.2134737E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0591648 magnetization 

  free energy =  -0.461351125522E+03  energy without entropy=  -0.461082736598E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.11740  -629.24293  -625.87000    -0.02002    -0.46406     2.60032
  Hartree     3.31264     4.17495     4.77847    -0.43513     0.35516     0.03285
  E(xc)    -439.40012  -439.42673  -439.40459     0.00375     0.02319    -0.02607
  Local      25.75895    23.93233    22.94528     1.05582    -0.14083    -0.52981
  n-local   376.86310   376.86310   376.86310     0.00000     0.00000     0.00000
  augment    17.13263    17.13263    17.13263     0.00000     0.00000     0.00000
  Kinetic   620.61708   622.07595   620.34295    -0.07421    -0.10944     0.33029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.25539     7.59781     8.87636     0.53020    -0.33599     2.40757
  in kB       2.59219     2.38571     2.78717     0.16648    -0.10550     0.75598
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.53 kB
  total pressure  =      5.12 kB
  Total+kin.     4.885       5.093       5.385       0.146      -0.200       0.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35112552 eV

  energy  without entropy=     -461.08273660  energy(sigma->0) =     -461.21693106
 
 d Force = 0.9144981E-01[ 0.682E-01, 0.115E+00]  d Energy = 0.9146619E-01-0.164E-04
 d Force = 0.2096530E+00[ 0.160E+00, 0.259E+00]  d Ewald  = 0.2096443E+00 0.873E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.351126  see above
  kinetic energy EKIN   =        12.285324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.70 K)
  nose potential ES     =       -12.401440
  nose kinetic   EPS    =         0.116201
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351041 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5630
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        803.16        797.70

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
     LOOP+:  cpu time    6.1276: real time    6.4879


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5736: real time    1.5739
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7491: real time    1.7851

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.7765896E-01  (-0.1283645E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0587698 magnetization 

  free energy =  -0.461428784362E+03  energy without entropy=  -0.461159286816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0499: real time    1.0502
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2427: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8641466E-05  (-0.8600438E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0587047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.461428793004E+03  energy without entropy=  -0.461159294100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9732: real time    0.9734
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1009: real time    1.1163

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1000371E-06  (-0.1536181E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0587047 magnetization 

  free energy =  -0.461428793104E+03  energy without entropy=  -0.461159295647E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2264: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.10261  -629.37854  -625.92500    -0.00824    -0.60502     2.69304
  Hartree     3.30426     4.11914     4.74681    -0.46963     0.30463     0.07265
  E(xc)    -439.38452  -439.40367  -439.38317     0.00402     0.02338    -0.02787
  Local      25.80554    24.09023    23.06388     1.12400    -0.01358    -0.65622
  n-local   376.77137   376.77137   376.77137     0.00000     0.00000     0.00000
  augment    17.12893    17.12893    17.12893     0.00000     0.00000     0.00000
  Kinetic   620.73611   621.90986   620.19808    -0.08507    -0.09513     0.36990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34760     7.32582     8.68940     0.56509    -0.38571     2.45149
  in kB       2.62114     2.30031     2.72847     0.17744    -0.12111     0.76977
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.61 kB
  total pressure  =      5.16 kB
  Total+kin.     4.982       5.101       5.405       0.164      -0.216       0.715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42879310 eV

  energy  without entropy=     -461.15929565  energy(sigma->0) =     -461.29404438
 
 d Force = 0.7763717E-01[ 0.536E-01, 0.102E+00]  d Energy = 0.7766758E-01-0.304E-04
 d Force = 0.1758319E+00[ 0.125E+00, 0.227E+00]  d Ewald  = 0.1758233E+00 0.862E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.428793  see above
  kinetic energy EKIN   =        12.621485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.14 K)
  nose potential ES     =       -12.603930
  nose kinetic   EPS    =         0.058006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353232 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5567
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        803.40        797.54

    ORTHCH:  cpu time    0.1028: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time    6.0714: real time    6.4274


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5524: real time    1.5526
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7282: real time    1.7683

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6171338E-01  (-0.1286205E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0583833 magnetization 

  free energy =  -0.461490506382E+03  energy without entropy=  -0.461220063208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2418: real time    1.2660

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8443975E-05  (-0.8369861E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0583327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5835
  0.5835

  free energy =  -0.461490514826E+03  energy without entropy=  -0.461220071953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0093: real time    1.0095
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1365: real time    1.1500

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5411266E-07  (-0.1802182E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0583327 magnetization 

  free energy =  -0.461490514880E+03  energy without entropy=  -0.461220072112E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.06773  -629.50389  -625.97176     0.00269    -0.73600     2.77846
  Hartree     3.30666     4.06899     4.72060    -0.50274     0.25517     0.11338
  E(xc)    -439.37136  -439.38426  -439.36444     0.00427     0.02315    -0.02928
  Local      25.82007    24.23080    23.16374     1.18726     0.10157    -0.78288
  n-local   376.69167   376.69167   376.69167     0.00000     0.00000     0.00000
  augment    17.12596    17.12596    17.12596     0.00000     0.00000     0.00000
  Kinetic   620.87535   621.75037   620.06578    -0.09669    -0.07581     0.40485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46911     7.06815     8.52006     0.59478    -0.43192     2.48453
  in kB       2.65930     2.21940     2.67529     0.18676    -0.13562     0.78014
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.67 kB
  total pressure  =      5.19 kB
  Total+kin.     5.071       5.093       5.410       0.181      -0.229       0.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49051488 eV

  energy  without entropy=     -461.22007211  energy(sigma->0) =     -461.35529350
 
 d Force = 0.6173174E-01[ 0.372E-01, 0.863E-01]  d Energy = 0.6172178E-01 0.996E-05
 d Force = 0.1372323E+00[ 0.847E-01, 0.190E+00]  d Ewald  = 0.1372245E+00 0.784E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2474


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.490515  see above
  kinetic energy EKIN   =        12.852013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.31 K)
  nose potential ES     =       -12.733310
  nose kinetic   EPS    =         0.017064
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354747 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5877
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6395.59 KBytes
  max/ min on nodes  :        803.09        797.73

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.005
     LOOP+:  cpu time    6.0995: real time    6.5513


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5850: real time    1.5852
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7603: real time    1.7994

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4436066E-01  (-0.1337393E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0580912 magnetization 

  free energy =  -0.461534875485E+03  energy without entropy=  -0.461263674553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1158
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0473: real time    1.0476
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2385: real time    1.2558

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1045729E-04  (-0.1041744E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0580478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.6268

  free energy =  -0.461534885942E+03  energy without entropy=  -0.461263682316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0177: real time    1.0179
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1314: real time    1.1601

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8151483E-07  (-0.2001239E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0580478 magnetization 

  free energy =  -0.461534886024E+03  energy without entropy=  -0.461263684502E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2937: real time    0.2938
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.01142  -629.61758  -626.00962     0.01293    -0.85511     2.85539
  Hartree     3.32227     4.02307     4.69990    -0.53408     0.20734     0.15475
  E(xc)    -439.36182  -439.36920  -439.34891     0.00434     0.02250    -0.03032
  Local      25.79800    24.35459    23.24347     1.24476     0.20334    -0.90844
  n-local   376.62461   376.62461   376.62461     0.00000     0.00000     0.00000
  augment    17.12367    17.12367    17.12367     0.00000     0.00000     0.00000
  Kinetic   621.03343   621.59974   619.94805    -0.10864    -0.05193     0.43455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61724     6.82741     8.36968     0.61930    -0.47386     2.50592
  in kB       2.70581     2.14380     2.62808     0.19446    -0.14879     0.78686
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.71 kB
  total pressure  =      5.20 kB
  Total+kin.     5.146       5.064       5.396       0.198      -0.239       0.737


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53488602 eV

  energy  without entropy=     -461.26368450  energy(sigma->0) =     -461.39928526
 
 d Force = 0.4434743E-01[ 0.195E-01, 0.692E-01]  d Energy = 0.4437114E-01-0.237E-04
 d Force = 0.9525623E-01[ 0.421E-01, 0.148E+00]  d Ewald  = 0.9524935E-01 0.688E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.534886  see above
  kinetic energy EKIN   =        12.963039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.75 K)
  nose potential ES     =       -12.783906
  nose kinetic   EPS    =         0.000204
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355549 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3739: real time    0.5576
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        804.06        796.80

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.002
     LOOP+:  cpu time    6.1193: real time    6.5428


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5813: real time    1.5815
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7574: real time    1.7936

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2616006E-01  (-0.1389671E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0578814 magnetization 

  free energy =  -0.461561046003E+03  energy without entropy=  -0.461289289110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0342: real time    1.0344
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2271: real time    1.2414

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1110440E-04  (-0.1105896E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0578615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.461561057108E+03  energy without entropy=  -0.461289299045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1088
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0039: real time    1.0041
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1283: real time    1.1422

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8916231E-07  (-0.1987235E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0578615 magnetization 

  free energy =  -0.461561057197E+03  energy without entropy=  -0.461289298672E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2938
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.93303  -629.71874  -626.03842     0.02266    -0.96077     2.92276
  Hartree     3.35031     3.98339     4.68522    -0.56312     0.16151     0.19638
  E(xc)    -439.35696  -439.35903  -439.33705     0.00422     0.02148    -0.03104
  Local      25.73909    24.45899    23.30171     1.29567     0.29111    -1.03130
  n-local   376.58650   376.58650   376.58650     0.00000     0.00000     0.00000
  augment    17.12217    17.12217    17.12217     0.00000     0.00000     0.00000
  Kinetic   621.20770   621.46091   619.84727    -0.12092    -0.02413     0.45821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80428     6.62269     8.25592     0.63851    -0.51081     2.51501
  in kB       2.76454     2.07952     2.59235     0.20049    -0.16039     0.78971
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.72 kB
  total pressure  =      5.20 kB
  Total+kin.     5.210       5.019       5.366       0.213      -0.245       0.743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56105720 eV

  energy  without entropy=     -461.28929867  energy(sigma->0) =     -461.42517793
 
 d Force = 0.2617048E-01[ 0.122E-02, 0.511E-01]  d Energy = 0.2617117E-01-0.696E-06
 d Force = 0.5155661E-01[-0.176E-02, 0.105E+00]  d Ewald  = 0.5155152E-01 0.509E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.561057  see above
  kinetic energy EKIN   =        12.947745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.28 K)
  nose potential ES     =       -12.752985
  nose kinetic   EPS    =         0.010772
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355525 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3741: real time    0.5810
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6396.95 KBytes
  max/ min on nodes  :        803.32        796.13

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
     LOOP+:  cpu time    6.0944: real time    6.4614


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0271
     EDDAV:  cpu time    1.5884: real time    1.5887
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7640: real time    1.8028

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8009082E-02  (-0.1294455E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0577872 magnetization 

  free energy =  -0.461569066190E+03  energy without entropy=  -0.461296967591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0687: real time    1.0690
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1044796E-04  (-0.1042378E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0577769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319

  free energy =  -0.461569076638E+03  energy without entropy=  -0.461296972699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1239: real time    0.1344
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0155: real time    1.0157
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1677: real time    1.1789

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8646202E-07  (-0.1878634E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0577769 magnetization 

  free energy =  -0.461569076724E+03  energy without entropy=  -0.461296975905E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2150: real time    0.2151
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2260: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.83264  -629.80698  -626.05845     0.03203    -1.05180     2.97973
  Hartree     3.39256     3.94796     4.67599    -0.58960     0.11809     0.23779
  E(xc)    -439.35754  -439.35403  -439.32926     0.00401     0.02018    -0.03153
  Local      25.64104    24.54611    23.33920     1.33952     0.36445    -1.14983
  n-local   376.55930   376.55930   376.55930     0.00000     0.00000     0.00000
  augment    17.12148    17.12148    17.12148     0.00000     0.00000     0.00000
  Kinetic   621.39552   621.33592   619.76387    -0.13308     0.00672     0.47570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.00822     6.43828     8.16065     0.65288    -0.54236     2.51186
  in kB       2.82858     2.02162     2.56244     0.20500    -0.17030     0.78872
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.70 kB
  total pressure  =      5.17 kB
  Total+kin.     5.256       4.952       5.314       0.226      -0.248       0.745


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56907672 eV

  energy  without entropy=     -461.29697591  energy(sigma->0) =     -461.43302631
 
 d Force = 0.8009466E-02[-0.167E-01, 0.328E-01]  d Energy = 0.8019527E-02-0.101E-04
 d Force = 0.7887634E-02[-0.450E-01, 0.608E-01]  d Ewald  = 0.7883900E-02 0.373E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1972


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.569077  see above
  kinetic energy EKIN   =        12.807298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.92 K)
  nose potential ES     =       -12.640922
  nose kinetic   EPS    =         0.047985
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354716 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.5523
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        804.26        796.37

    ORTHCH:  cpu time    0.1004: real time    0.1003
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
     LOOP+:  cpu time    6.1771: real time    6.5138


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5789: real time    1.5792
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7546: real time    1.7948

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.9318329E-02  (-0.1230698E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0577815 magnetization 

  free energy =  -0.461559758309E+03  energy without entropy=  -0.461287533602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0563: real time    1.0565
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2376: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9849447E-05  (-0.9839004E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0577855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756

  free energy =  -0.461559768158E+03  energy without entropy=  -0.461287542903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0818: real time    1.0821
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2057: real time    1.2215

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8143525E-07  (-0.1748131E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0577855 magnetization 

  free energy =  -0.461559768239E+03  energy without entropy=  -0.461287542022E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2257: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.71113  -629.88245  -626.07046     0.04117    -1.12744     3.02571
  Hartree     3.44701     3.91894     4.67221    -0.61314     0.07723     0.27842
  E(xc)    -439.36360  -439.35421  -439.32605     0.00386     0.01863    -0.03180
  Local      25.50641    24.61416    23.35664     1.37581     0.42372    -1.26236
  n-local   376.55596   376.55596   376.55596     0.00000     0.00000     0.00000
  augment    17.12158    17.12158    17.12158     0.00000     0.00000     0.00000
  Kinetic   621.59295   621.22680   619.69831    -0.14517     0.03962     0.48668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23769     6.28929     8.09669     0.66253    -0.56824     2.49665
  in kB       2.90063     1.97484     2.54236     0.20803    -0.17843     0.78395
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.66 kB
  total pressure  =      5.13 kB
  Total+kin.     5.287       4.867       5.246       0.238      -0.247       0.743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55976824 eV

  energy  without entropy=     -461.28754202  energy(sigma->0) =     -461.42365513
 
 d Force =-0.9317861E-02[-0.336E-01, 0.150E-01]  d Energy =-0.9308485E-02-0.938E-05
 d Force =-0.3402658E-01[-0.859E-01, 0.179E-01]  d Ewald  =-0.3402852E-01 0.194E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.559768  see above
  kinetic energy EKIN   =        12.550707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.94 K)
  nose potential ES     =       -12.451175
  nose kinetic   EPS    =         0.107053
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353183 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3731: real time    0.5632
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        802.81        796.21

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.992
     LOOP+:  cpu time    6.1819: real time    6.5539


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5364: real time    1.5370
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7146: real time    1.7511

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2512014E-01  (-0.1158851E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0578564 magnetization 

  free energy =  -0.461534648023E+03  energy without entropy=  -0.461262514764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0693: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8625748E-05  (-0.8591220E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0578794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.461534656649E+03  energy without entropy=  -0.461262517336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9747: real time    0.9750
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0920: real time    1.1200

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3299283E-07  (-0.1764017E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0578794 magnetization 

  free energy =  -0.461534656682E+03  energy without entropy=  -0.461262521263E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.57001  -629.94580  -626.07563     0.05018    -1.18738     3.06034
  Hartree     3.51495     3.89344     4.67291    -0.63351     0.03912     0.31782
  E(xc)    -439.37455  -439.35917  -439.32793     0.00382     0.01685    -0.03185
  Local      25.33474    24.66726    23.35673     1.40433     0.46934    -1.36761
  n-local   376.56268   376.56268   376.56268     0.00000     0.00000     0.00000
  augment    17.12236    17.12236    17.12236     0.00000     0.00000     0.00000
  Kinetic   621.79741   621.13400   619.64924    -0.15683     0.07357     0.49154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.47609     6.16326     8.04887     0.66798    -0.58850     2.47025
  in kB       2.97549     1.93526     2.52734     0.20975    -0.18479     0.77566
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.60 kB
  total pressure  =      5.08 kB
  Total+kin.     5.301       4.765       5.159       0.249      -0.244       0.738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53465668 eV

  energy  without entropy=     -461.26252126  energy(sigma->0) =     -461.39858897
 
 d Force =-0.2510284E-01[-0.487E-01,-0.149E-02]  d Energy =-0.2511156E-01 0.871E-05
 d Force =-0.7259416E-01[-0.123E+00,-0.222E-01]  d Ewald  =-0.7259437E-01 0.216E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.534657  see above
  kinetic energy EKIN   =        12.193652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.85 K)
  nose potential ES     =       -12.190059
  nose kinetic   EPS    =         0.180032
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351032 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3740: real time    0.5579
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.12        795.70

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
     LOOP+:  cpu time    6.0559: real time    6.4943


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5834: real time    1.5836
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7591: real time    1.7977

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3878915E-01  (-0.1124709E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0580118 magnetization 

  free energy =  -0.461495867502E+03  energy without entropy=  -0.461224025070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1258
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2899

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1072642E-04  (-0.1073351E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0580484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

  free energy =  -0.461495878229E+03  energy without entropy=  -0.461224038390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0266: real time    1.0270
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1513: real time    1.1682

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7783501E-07  (-0.2116555E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0580484 magnetization 

  free energy =  -0.461495878306E+03  energy without entropy=  -0.461224035675E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.41141  -629.99808  -626.07545     0.05910    -1.23175     3.08350
  Hartree     3.59362     3.87344     4.67744    -0.65046     0.00395     0.35582
  E(xc)    -439.38946  -439.36816  -439.33515     0.00386     0.01477    -0.03165
  Local      25.13066    24.70467    23.34215     1.42501     0.50211    -1.46463
  n-local   376.59282   376.59282   376.59282     0.00000     0.00000     0.00000
  augment    17.12372    17.12372    17.12372     0.00000     0.00000     0.00000
  Kinetic   622.00516   621.05821   619.61535    -0.16822     0.10755     0.49033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73362     6.07513     8.02939     0.66929    -0.60336     2.43337
  in kB       3.05635     1.90759     2.52122     0.21016    -0.18946     0.76408
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.51 kB
  total pressure  =      5.01 kB
  Total+kin.     5.304       4.653       5.062       0.257      -0.239       0.729


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49587831 eV

  energy  without entropy=     -461.22403567  energy(sigma->0) =     -461.35995699
 
 d Force =-0.3881402E-01[-0.616E-01,-0.160E-01]  d Energy =-0.3877838E-01-0.356E-04
 d Force =-0.1064995E+00[-0.155E+00,-0.579E-01]  d Ewald  =-0.1064977E+00-0.177E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.495878  see above
  kinetic energy EKIN   =        11.756561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.27 K)
  nose potential ES     =       -11.866367
  nose kinetic   EPS    =         0.257211
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348474 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3743: real time    0.6092
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        802.97        795.08

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time    6.1539: real time    6.5685


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5857: real time    1.5860
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7621: real time    1.8031

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4996701E-01  (-0.1178664E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0582375 magnetization 

  free energy =  -0.461445911222E+03  energy without entropy=  -0.461174549796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0504: real time    1.0507
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2638

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1188362E-04  (-0.1186976E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0582891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.461445923105E+03  energy without entropy=  -0.461174557489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0055: real time    1.0056
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1345: real time    1.1499

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7532935E-07  (-0.2146189E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0582891 magnetization 

  free energy =  -0.461445923181E+03  energy without entropy=  -0.461174561156E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2938: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.23786  -630.04065  -626.07167     0.06797    -1.26107     3.09528
  Hartree     3.68368     3.85552     4.68458    -0.66397    -0.02838     0.39171
  E(xc)    -439.40752  -439.37992  -439.34732     0.00389     0.01243    -0.03122
  Local      24.89555    24.73189    23.31668     1.43807     0.52323    -1.55214
  n-local   376.63274   376.63274   376.63274     0.00000     0.00000     0.00000
  augment    17.12564    17.12564    17.12564     0.00000     0.00000     0.00000
  Kinetic   622.21382   620.99855   619.59416    -0.17900     0.14064     0.48374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99457     6.01228     8.02333     0.66696    -0.61316     2.38737
  in kB       3.13829     1.88785     2.51932     0.20943    -0.19253     0.74963
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.41 kB
  total pressure  =      4.93 kB
  Total+kin.     5.296       4.533       4.955       0.263      -0.232       0.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44592318 eV

  energy  without entropy=     -461.17456116  energy(sigma->0) =     -461.31024217
 
 d Force =-0.4993804E-01[-0.717E-01,-0.282E-01]  d Energy =-0.4995513E-01 0.171E-04
 d Force =-0.1347573E+00[-0.181E+00,-0.883E-01]  d Ewald  =-0.1347540E+00-0.334E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.445923  see above
  kinetic energy EKIN   =        11.262535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.92 K)
  nose potential ES     =       -11.490866
  nose kinetic   EPS    =         0.328691
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345563 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.6022
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        803.36        795.20

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time    6.1389: real time    6.5517


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5472: real time    1.5474
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7235: real time    1.7643

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5817385E-01  (-0.1029542E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0585230 magnetization 

  free energy =  -0.461387749258E+03  energy without entropy=  -0.461117027449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1132: real time    0.1367
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0481: real time    1.0483
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2784

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6387509E-05  (-0.6417474E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0585795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7182
  0.7182

  free energy =  -0.461387755645E+03  energy without entropy=  -0.461117037802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9080: real time    0.9085
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0347: real time    1.0504

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2723482E-08  (-0.1270539E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0585795 magnetization 

  free energy =  -0.461387755648E+03  energy without entropy=  -0.461117034258E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2258: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.05214  -630.07511  -626.06619     0.07677    -1.27620     3.09595
  Hartree     3.78162     3.84170     4.69353    -0.67387    -0.05785     0.42526
  E(xc)    -439.42817  -439.39303  -439.36327     0.00389     0.00992    -0.03054
  Local      24.63599    24.74859    23.28361     1.44370     0.53392    -1.62938
  n-local   376.68299   376.68299   376.68299     0.00000     0.00000     0.00000
  augment    17.12794    17.12794    17.12794     0.00000     0.00000     0.00000
  Kinetic   622.41925   620.95478   619.58354    -0.18943     0.17196     0.47201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25599     5.97637     8.03066     0.66105    -0.61826     2.33328
  in kB       3.22038     1.87658     2.52162     0.20757    -0.19413     0.73265
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      4.84 kB
  Total+kin.     5.280       4.410       4.843       0.268      -0.223       0.702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38775565 eV

  energy  without entropy=     -461.11703426  energy(sigma->0) =     -461.25239495
 
 d Force =-0.5819365E-01[-0.789E-01,-0.375E-01]  d Energy =-0.5816753E-01-0.261E-04
 d Force =-0.1567440E+00[-0.201E+00,-0.113E+00]  d Ewald  =-0.1567393E+00-0.471E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.387756  see above
  kinetic energy EKIN   =        10.735107
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.53 K)
  nose potential ES     =       -11.075731
  nose kinetic   EPS    =         0.385845
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342535 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5736
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        804.10        795.66

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
     LOOP+:  cpu time    5.9974: real time    6.3841


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5584: real time    1.5587
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7343: real time    1.7772

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.6353549E-01  (-0.8697627E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0588466 magnetization 

  free energy =  -0.461324220154E+03  energy without entropy=  -0.461054277927E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.1404: real time    1.1406
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3312: real time    1.3490

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.6825871E-05  (-0.6797021E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0589153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435

  free energy =  -0.461324226980E+03  energy without entropy=  -0.461054279200E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1276
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9851: real time    0.9852
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0960: real time    1.1440

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.2229081E-07  (-0.1494746E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0589153 magnetization 

  free energy =  -0.461324226957E+03  energy without entropy=  -0.461054283645E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.85717  -630.10313  -626.06095     0.08542    -1.27822     3.08593
  Hartree     3.88811     3.82841     4.70312    -0.68038    -0.08455     0.45616
  E(xc)    -439.45101  -439.40623  -439.38125     0.00387     0.00739    -0.02964
  Local      24.35405    24.76063    23.24683     1.44243     0.53551    -1.69592
  n-local   376.74228   376.74228   376.74228     0.00000     0.00000     0.00000
  augment    17.13060    17.13060    17.13060     0.00000     0.00000     0.00000
  Kinetic   622.61965   620.92517   619.58058    -0.19941     0.20084     0.45606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.51502     5.96624     8.04972     0.65193    -0.61904     2.27259
  in kB       3.30171     1.87340     2.52761     0.20471    -0.19438     0.71359
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.76 kB
  Total+kin.     5.261       4.289       4.729       0.270      -0.214       0.685


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32422696 eV

  energy  without entropy=     -461.05428365  energy(sigma->0) =     -461.18925530
 
 d Force =-0.6352976E-01[-0.831E-01,-0.439E-01]  d Energy =-0.6352869E-01-0.107E-05
 d Force =-0.1721949E+00[-0.214E+00,-0.131E+00]  d Ewald  =-0.1721888E+00-0.608E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.324227  see above
  kinetic energy EKIN   =        10.196365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.80 K)
  nose potential ES     =       -10.633967
  nose kinetic   EPS    =         0.422397
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339432 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3747: real time    0.5504
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        803.63        796.33

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.981
     LOOP+:  cpu time    6.1407: real time    6.5243


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1244
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5366: real time    1.5368
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7125: real time    1.7561

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.6593814E-01  (-0.7268763E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0592161 magnetization 

  free energy =  -0.461258288837E+03  energy without entropy=  -0.460989223856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0668: real time    1.0671
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5825838E-05  (-0.5839531E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0592859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  0.8020

  free energy =  -0.461258294663E+03  energy without entropy=  -0.460989236523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1096
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8876: real time    0.8879
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0135: real time    1.0266

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.4456069E-08  (-0.1119948E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0592859 magnetization 

  free energy =  -0.461258294659E+03  energy without entropy=  -0.460989232091E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2254: real time    0.2256
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.65580  -630.12644  -626.05787     0.09384    -1.26838     3.06572
  Hartree     3.99951     3.81760     4.71223    -0.68327    -0.10864     0.48426
  E(xc)    -439.47550  -439.41898  -439.39965     0.00388     0.00497    -0.02854
  Local      24.05665    24.76800    23.21000     1.43440     0.52946    -1.75142
  n-local   376.80893   376.80893   376.80893     0.00000     0.00000     0.00000
  augment    17.13353    17.13353    17.13353     0.00000     0.00000     0.00000
  Kinetic   622.81197   620.90854   619.58313    -0.20936     0.22673     0.43626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.76780     5.97968     8.07881     0.63949    -0.61586     2.20629
  in kB       3.38108     1.87762     2.53674     0.20080    -0.19338     0.69277
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.68 kB
  Total+kin.     5.240       4.175       4.619       0.270      -0.204       0.666


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25829466 eV

  energy  without entropy=     -460.98923209  energy(sigma->0) =     -461.12376337
 
 d Force =-0.6592907E-01[-0.844E-01,-0.475E-01]  d Energy =-0.6593230E-01 0.323E-05
 d Force =-0.1811527E+00[-0.220E+00,-0.142E+00]  d Ewald  =-0.1811454E+00-0.725E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.258295  see above
  kinetic energy EKIN   =         9.665791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.31 K)
  nose potential ES     =       -10.178861
  nose kinetic   EPS    =         0.435001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336363 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3737: real time    0.5493
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        803.55        796.09

    ORTHCH:  cpu time    0.1009: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.981
     LOOP+:  cpu time    5.9724: real time    6.3202


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5392: real time    1.5394
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7155: real time    1.7512

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.6548229E-01  (-0.6600198E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0596033 magnetization 

  free energy =  -0.461192812375E+03  energy without entropy=  -0.460924710106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0837: real time    1.0839
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2736: real time    1.2889

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4795007E-05  (-0.4774723E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0596677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  0.6108

  free energy =  -0.461192817170E+03  energy without entropy=  -0.460924710036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1109
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8526: real time    0.8528
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9786: real time    0.9919

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4752883E-07  (-0.1093707E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0596677 magnetization 

  free energy =  -0.461192817122E+03  energy without entropy=  -0.460924714715E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2943: real time    0.2956
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.45078  -630.14666  -626.05877     0.10192    -1.24800     3.03587
  Hartree     4.11634     3.80583     4.71989    -0.68273    -0.13036     0.50930
  E(xc)    -439.50084  -439.43158  -439.41741     0.00391     0.00271    -0.02726
  Local      23.74579    24.77650    23.17658     1.42011     0.51726    -1.79567
  n-local   376.87426   376.87426   376.87426     0.00000     0.00000     0.00000
  augment    17.13655    17.13655    17.13655     0.00000     0.00000     0.00000
  Kinetic   622.99531   620.90188   619.58825    -0.21923     0.24935     0.41358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.00513     6.00529     8.10786     0.62398    -0.60904     2.13581
  in kB       3.45561     1.88566     2.54586     0.19593    -0.19124     0.67064
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.60 kB
  Total+kin.     5.217       4.067       4.513       0.269      -0.193       0.645


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19281712 eV

  energy  without entropy=     -460.92471471  energy(sigma->0) =     -461.05876592
 
 d Force =-0.6549775E-01[-0.829E-01,-0.481E-01]  d Energy =-0.6547754E-01-0.202E-04
 d Force =-0.1839119E+00[-0.221E+00,-0.147E+00]  d Ewald  =-0.1839042E+00-0.768E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1949


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.192817  see above
  kinetic energy EKIN   =         9.159570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.58 K)
  nose potential ES     =        -9.723507
  nose kinetic   EPS    =         0.423335
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333419 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5625
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.14 KBytes
  max/ min on nodes  :        803.75        796.45

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.981
     LOOP+:  cpu time    6.0057: real time    6.3567


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4107: real time    1.4110
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5858: real time    1.6246

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.6247540E-01  (-0.6149403E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0599806 magnetization 

  free energy =  -0.461130341765E+03  energy without entropy=  -0.460863245813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0472: real time    1.0474
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2384: real time    1.2571

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3664819E-05  (-0.3687454E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0600471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  0.7016

  free energy =  -0.461130345430E+03  energy without entropy=  -0.460863254121E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    0.9082: real time    0.9084
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0302: real time    1.0510

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.3040259E-07  (-0.7700565E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0600471 magnetization 

  free energy =  -0.461130345399E+03  energy without entropy=  -0.460863250373E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3338: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.24463  -630.16531  -626.06533     0.10951    -1.21845     2.99693
  Hartree     4.23522     3.79505     4.72502    -0.67876    -0.14987     0.53124
  E(xc)    -439.52597  -439.44484  -439.43408     0.00396     0.00061    -0.02584
  Local      23.42772    24.78606    23.14986     1.40002     0.50020    -1.82872
  n-local   376.94383   376.94383   376.94383     0.00000     0.00000     0.00000
  augment    17.13955    17.13955    17.13955     0.00000     0.00000     0.00000
  Kinetic   623.16767   620.90317   619.59404    -0.22943     0.26841     0.38830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.23188     6.04601     8.14139     0.60529    -0.59910     2.06192
  in kB       3.52680     1.89844     2.55639     0.19006    -0.18812     0.64744
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.53 kB
  Total+kin.     5.199       3.970       4.415       0.266      -0.182       0.623


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13034540 eV

  energy  without entropy=     -460.86325037  energy(sigma->0) =     -460.99679789
 
 d Force =-0.6249522E-01[-0.789E-01,-0.461E-01]  d Energy =-0.6247172E-01-0.235E-04
 d Force =-0.1809491E+00[-0.216E+00,-0.146E+00]  d Ewald  =-0.1809410E+00-0.810E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.130345  see above
  kinetic energy EKIN   =         8.690338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.00 K)
  nose potential ES     =        -9.280400
  nose kinetic   EPS    =         0.389778
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330629 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3776: real time    0.5520
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        803.52        796.25

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.981
     LOOP+:  cpu time    5.8420: real time    6.1960


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1229
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.3714: real time    1.3717
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.5464: real time    1.5887

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.5721596E-01  (-0.6102448E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0603518 magnetization 

  free energy =  -0.461073129471E+03  energy without entropy=  -0.460807069603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1183
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2851

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3331471E-05  (-0.3302960E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0604157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6207
  0.6207

  free energy =  -0.461073132802E+03  energy without entropy=  -0.460807068068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8519: real time    0.8521
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9789: real time    0.9914

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4537242E-07  (-0.7882635E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0604157 magnetization 

  free energy =  -0.461073132757E+03  energy without entropy=  -0.460807071829E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2938: real time    0.2942
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.03959  -630.18377  -626.07906     0.11647    -1.18106     2.94944
  Hartree     4.35655     3.78245     4.72706    -0.67175    -0.16731     0.54987
  E(xc)    -439.54990  -439.45945  -439.44964     0.00402    -0.00139    -0.02429
  Local      23.10418    24.80150    23.13240     1.37485     0.47951    -1.85056
  n-local   377.00819   377.00819   377.00819     0.00000     0.00000     0.00000
  augment    17.14245    17.14245    17.14245     0.00000     0.00000     0.00000
  Kinetic   623.32880   620.90971   619.59834    -0.24002     0.28392     0.36125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.43918     6.08960     8.16824     0.58357    -0.58633     1.98572
  in kB       3.59190     1.91213     2.56482     0.18324    -0.18411     0.62351
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.46 kB
  Total+kin.     5.182       3.884       4.324       0.261      -0.171       0.600


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07313276 eV

  energy  without entropy=     -460.80707183  energy(sigma->0) =     -460.94010229
 
 d Force =-0.5722326E-01[-0.727E-01,-0.418E-01]  d Energy =-0.5721264E-01-0.106E-04
 d Force =-0.1728614E+00[-0.206E+00,-0.140E+00]  d Ewald  =-0.1728529E+00-0.856E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.1950


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.073133  see above
  kinetic energy EKIN   =         8.267413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.86 K)
  nose potential ES     =        -8.861126
  nose kinetic   EPS    =         0.338826
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328020 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3771: real time    0.5699
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        803.05        796.56

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.982
     LOOP+:  cpu time    5.7735: real time    6.1338


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4467: real time    1.4478
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6232: real time    1.6653

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.4994660E-01  (-0.6347775E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0607058 magnetization 

  free energy =  -0.461023186206E+03  energy without entropy=  -0.460758158830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0638: real time    1.0640
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2773

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3546318E-05  (-0.3553010E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0607635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.461023189752E+03  energy without entropy=  -0.460758166877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8432: real time    0.8435
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9636: real time    0.9896

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1229773E-07  (-0.7069730E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0607635 magnetization 

  free energy =  -0.461023189740E+03  energy without entropy=  -0.460758163328E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83763  -630.20319  -626.10130     0.12266    -1.13709     2.89393
  Hartree     4.47769     3.76933     4.72518    -0.66175    -0.18293     0.56513
  E(xc)    -439.57182  -439.47533  -439.46407     0.00410    -0.00330    -0.02262
  Local      22.78018    24.82283    23.12674     1.34500     0.45635    -1.86133
  n-local   377.06461   377.06461   377.06461     0.00000     0.00000     0.00000
  augment    17.14521    17.14521    17.14521     0.00000     0.00000     0.00000
  Kinetic   623.47746   620.91962   619.59961    -0.25124     0.29589     0.33264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.62421     6.13159     8.18449     0.55876    -0.57107     1.90775
  in kB       3.65000     1.92531     2.56993     0.17545    -0.17932     0.59903
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.69 kB
  total pressure  =      4.41 kB
  Total+kin.     5.169       3.807       4.240       0.255      -0.161       0.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02318974 eV

  energy  without entropy=     -460.75816333  energy(sigma->0) =     -460.89067653
 
 d Force =-0.4994178E-01[-0.646E-01,-0.353E-01]  d Energy =-0.4994302E-01 0.124E-05
 d Force =-0.1603039E+00[-0.191E+00,-0.129E+00]  d Ewald  =-0.1602950E+00-0.893E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023190  see above
  kinetic energy EKIN   =         7.897305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.37 K)
  nose potential ES     =        -8.476131
  nose kinetic   EPS    =         0.276384
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325632 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3780: real time    0.5526
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        803.24        796.13

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.984
     LOOP+:  cpu time    5.8226: real time    6.1752


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5002: real time    1.5004
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6762: real time    1.7116

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.4090795E-01  (-0.6679304E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0610294 magnetization 

  free energy =  -0.460982281805E+03  energy without entropy=  -0.460718276500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0493: real time    1.0495
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2566

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4228476E-05  (-0.4228637E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0610765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.460982286033E+03  energy without entropy=  -0.460718274951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8582: real time    0.8584
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9852: real time    1.0005

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.3543937E-07  (-0.9393184E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0610765 magnetization 

  free energy =  -0.460982285998E+03  energy without entropy=  -0.460718279380E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.64044  -630.22458  -626.13316     0.12792    -1.08773     2.83084
  Hartree     4.59891     3.75372     4.71890    -0.64888    -0.19685     0.57705
  E(xc)    -439.59127  -439.49156  -439.47716     0.00419    -0.00509    -0.02085
  Local      22.45740    24.85328    23.13479     1.31082     0.43171    -1.86138
  n-local   377.11726   377.11726   377.11726     0.00000     0.00000     0.00000
  augment    17.14769    17.14769    17.14769     0.00000     0.00000     0.00000
  Kinetic   623.61331   620.93101   619.59607    -0.26323     0.30442     0.30308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.79135     6.17533     8.19290     0.53083    -0.55354     1.82874
  in kB       3.70248     1.93905     2.57257     0.16668    -0.17381     0.57422
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.36 kB
  Total+kin.     5.161       3.743       4.166       0.248      -0.150       0.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98228600 eV

  energy  without entropy=     -460.71827938  energy(sigma->0) =     -460.85028269
 
 d Force =-0.4091076E-01[-0.548E-01,-0.270E-01]  d Energy =-0.4090374E-01-0.702E-05
 d Force =-0.1439466E+00[-0.173E+00,-0.115E+00]  d Ewald  =-0.1439380E+00-0.854E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2150


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.982286  see above
  kinetic energy EKIN   =         7.584285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.64 K)
  nose potential ES     =        -8.134556
  nose kinetic   EPS    =         0.209027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323530 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.5503
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        803.01        796.21

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.985
     LOOP+:  cpu time    5.8817: real time    6.2387


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5331: real time    1.5334
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7087: real time    1.7518

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3048055E-01  (-0.7005613E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0613097 magnetization 

  free energy =  -0.460951805485E+03  energy without entropy=  -0.460688786186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0740: real time    1.0745
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2866

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5158180E-05  (-0.5162038E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0613517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.460951810643E+03  energy without entropy=  -0.460688793894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0277
     EDDAV:  cpu time    0.8629: real time    0.8670
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9933: real time    1.0121

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2211891E-07  (-0.8952635E-07)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0613517 magnetization 

  free energy =  -0.460951810665E+03  energy without entropy=  -0.460688791734E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2257: real time    0.2258
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.44942  -630.24870  -626.17559     0.13209    -1.03407     2.76061
  Hartree     4.71802     3.73689     4.70766    -0.63318    -0.20928     0.58558
  E(xc)    -439.60803  -439.50682  -439.48842     0.00433    -0.00675    -0.01899
  Local      22.13998    24.89226    23.15823     1.27262     0.40657    -1.85087
  n-local   377.15636   377.15636   377.15636     0.00000     0.00000     0.00000
  augment    17.14987    17.14987    17.14987     0.00000     0.00000     0.00000
  Kinetic   623.73533   620.94247   619.58688    -0.27623     0.30969     0.27265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.93061     6.21083     8.18350     0.49964    -0.53384     1.74899
  in kB       3.74621     1.95020     2.56961     0.15689    -0.16762     0.54918
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.31 kB
  Total+kin.     5.156       3.689       4.098       0.240      -0.140       0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95181067 eV

  energy  without entropy=     -460.68879173  energy(sigma->0) =     -460.82030120
 
 d Force =-0.3046931E-01[-0.438E-01,-0.171E-01]  d Energy =-0.3047533E-01 0.602E-05
 d Force =-0.1244588E+00[-0.153E+00,-0.964E-01]  d Ewald  =-0.1244499E+00-0.892E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1951


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.951811  see above
  kinetic energy EKIN   =         7.330875
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.77 K)
  nose potential ES     =        -7.844133
  nose kinetic   EPS    =         0.143331
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321738 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5444
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.48        795.86

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.987
     LOOP+:  cpu time    5.9436: real time    6.3185


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5952: real time    1.5957
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7715: real time    1.8130

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1889526E-01  (-0.7340800E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0615507 magnetization 

  free energy =  -0.460932915385E+03  energy without entropy=  -0.460670844539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0630: real time    1.0633
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2746

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5550211E-05  (-0.5541103E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0615827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369

  free energy =  -0.460932920935E+03  energy without entropy=  -0.460670845462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1120
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8864: real time    0.8866
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0124: real time    1.0274

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1529770E-08  (-0.9648678E-07)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0615827 magnetization 

  free energy =  -0.460932920936E+03  energy without entropy=  -0.460670849528E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2258: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26573  -630.27616  -626.22934     0.13502    -0.97709     2.68359
  Hartree     4.83551     3.71705     4.69117    -0.61484    -0.22039     0.59074
  E(xc)    -439.62202  -439.52008  -439.49709     0.00454    -0.00823    -0.01707
  Local      21.82892    24.94227    23.19814     1.23078     0.38177    -1.83013
  n-local   377.19133   377.19133   377.19133     0.00000     0.00000     0.00000
  augment    17.15171    17.15171    17.15171     0.00000     0.00000     0.00000
  Kinetic   623.84356   620.95250   619.57096    -0.29034     0.31198     0.24177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.05177     6.24712     8.16539     0.46516    -0.51197     1.66890
  in kB       3.78425     1.96159     2.56393     0.14606    -0.16076     0.52403
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.51 kB
  total pressure  =      4.28 kB
  Total+kin.     5.158       3.648       4.041       0.230      -0.129       0.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93292094 eV

  energy  without entropy=     -460.67084953  energy(sigma->0) =     -460.80188523
 
 d Force =-0.1890968E-01[-0.318E-01,-0.607E-02]  d Energy =-0.1888973E-01-0.199E-04
 d Force =-0.1025029E+00[-0.130E+00,-0.754E-01]  d Ewald  =-0.1024937E+00-0.926E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.932921  see above
  kinetic energy EKIN   =         7.138408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.79 K)
  nose potential ES     =        -7.611123
  nose kinetic   EPS    =         0.085300
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320336 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5962
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.97        796.29

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.990
     LOOP+:  cpu time    6.0177: real time    6.4900


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5755: real time    1.5757
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7512: real time    1.7901

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6469819E-02  (-0.7421408E-04)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0617395 magnetization 

  free energy =  -0.460926451115E+03  energy without entropy=  -0.460665273476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2737

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5824408E-05  (-0.5844003E-05)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0617650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531

  free energy =  -0.460926456940E+03  energy without entropy=  -0.460665284202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1087
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8835: real time    0.8838
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0077: real time    1.0218

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3090281E-07  (-0.8975226E-07)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0617650 magnetization 

  free energy =  -0.460926456971E+03  energy without entropy=  -0.460665281208E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.09029  -630.30732  -626.29495     0.13658    -0.91769     2.60010
  Hartree     4.94965     3.69561     4.66908    -0.59392    -0.23033     0.59245
  E(xc)    -439.63324  -439.53088  -439.50249     0.00484    -0.00954    -0.01509
  Local      21.52740    25.00226    23.25533     1.18553     0.35804    -1.79922
  n-local   377.22106   377.22106   377.22106     0.00000     0.00000     0.00000
  augment    17.15317    17.15317    17.15317     0.00000     0.00000     0.00000
  Kinetic   623.93744   620.96006   619.54796    -0.30580     0.31153     0.21034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.15369     6.28246     8.13767     0.42722    -0.48799     1.58858
  in kB       3.81625     1.97269     2.55522     0.13415    -0.15323     0.49881
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.48 kB
  total pressure  =      4.26 kB
  Total+kin.     5.165       3.621       3.993       0.219      -0.119       0.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92645697 eV

  energy  without entropy=     -460.66528121  energy(sigma->0) =     -460.79586909
 
 d Force =-0.6465604E-02[-0.190E-01, 0.603E-02]  d Energy =-0.6463966E-02-0.164E-05
 d Force =-0.7867374E-01[-0.105E+00,-0.524E-01]  d Ewald  =-0.7866450E-01-0.925E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.926457  see above
  kinetic energy EKIN   =         7.007502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  217.72 K)
  nose potential ES     =        -7.440280
  nose kinetic   EPS    =         0.039915
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319320 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5601
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        802.73        796.41

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.993
     LOOP+:  cpu time    6.0078: real time    6.3625


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1215
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5891: real time    1.5894
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7654: real time    1.8064

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6540181E-02  (-0.7406364E-04)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0618798 magnetization 

  free energy =  -0.460932997121E+03  energy without entropy=  -0.460672661274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0588: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5857319E-05  (-0.5854998E-05)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0618939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6256
  0.6256

  free energy =  -0.460933002978E+03  energy without entropy=  -0.460672666020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8676: real time    0.8683
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9941: real time    1.0103

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1754643E-07  (-0.9245736E-07)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0618939 magnetization 

  free energy =  -0.460933002996E+03  energy without entropy=  -0.460672667633E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.92382  -630.34238  -626.37283     0.13662    -0.85663     2.51043
  Hartree     5.06090     3.67088     4.64135    -0.57057    -0.23916     0.59074
  E(xc)    -439.64172  -439.53925  -439.50416     0.00525    -0.01067    -0.01309
  Local      21.23595    25.07427    23.33008     1.13717     0.33596    -1.75849
  n-local   377.23867   377.23867   377.23867     0.00000     0.00000     0.00000
  augment    17.15421    17.15421    17.15421     0.00000     0.00000     0.00000
  Kinetic   624.01722   620.96398   619.51738    -0.32272     0.30858     0.17868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.22992     6.30889     8.09321     0.38576    -0.46192     1.50828
  in kB       3.84019     1.98099     2.54126     0.12113    -0.14504     0.47360
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.46 kB
  total pressure  =      4.24 kB
  Total+kin.     5.177       3.604       3.954       0.207      -0.109       0.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93300300 eV

  energy  without entropy=     -460.67266763  energy(sigma->0) =     -460.80283531
 
 d Force = 0.6526227E-02[-0.579E-02, 0.188E-01]  d Energy = 0.6546025E-02-0.198E-04
 d Force =-0.5354744E-01[-0.794E-01,-0.277E-01]  d Ewald  =-0.5353810E-01-0.934E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1904


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.933003  see above
  kinetic energy EKIN   =         6.938275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.57 K)
  nose potential ES     =        -7.334838
  nose kinetic   EPS    =         0.010808
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318757 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3738: real time    0.5490
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.01        796.21

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.995
     LOOP+:  cpu time    5.9896: real time    6.3303


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4798: real time    1.4800
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6556: real time    1.6938

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1981323E-01  (-0.6793325E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0619610 magnetization 

  free energy =  -0.460952816205E+03  energy without entropy=  -0.460693258270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3689479E-05  (-0.3686869E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0619689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528

  free energy =  -0.460952819895E+03  energy without entropy=  -0.460693267550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8280: real time    0.8281
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9544: real time    0.9720

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3163223E-08  (-0.6963182E-07)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0619689 magnetization 

  free energy =  -0.460952819898E+03  energy without entropy=  -0.460693263861E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0653
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2254: real time    0.2255
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.76686  -630.38134  -626.46317     0.13502    -0.79459     2.41483
  Hartree     5.16782     3.64461     4.60773    -0.54481    -0.24695     0.58554
  E(xc)    -439.64744  -439.54524  -439.50207     0.00579    -0.01161    -0.01106
  Local      20.95701    25.15653    23.42267     1.08588     0.31600    -1.70800
  n-local   377.24199   377.24199   377.24199     0.00000     0.00000     0.00000
  augment    17.15482    17.15482    17.15482     0.00000     0.00000     0.00000
  Kinetic   624.08257   620.96368   619.47938    -0.34125     0.30336     0.14665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.27842     6.32356     8.02987     0.34062    -0.43379     1.42797
  in kB       3.85542     1.98560     2.52138     0.10696    -0.13621     0.44838
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.45 kB
  total pressure  =      4.24 kB
  Total+kin.     5.193       3.597       3.921       0.194      -0.099       0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95281990 eV

  energy  without entropy=     -460.69326386  energy(sigma->0) =     -460.82304188
 
 d Force = 0.1983023E-01[ 0.763E-02, 0.320E-01]  d Energy = 0.1981690E-01 0.133E-04
 d Force =-0.2767831E-01[-0.533E-01,-0.209E-02]  d Ewald  =-0.2766876E-01-0.955E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.952820  see above
  kinetic energy EKIN   =         6.930665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.33 K)
  nose potential ES     =        -7.296506
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318614 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3748: real time    0.5634
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        802.70        796.64

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.998
     LOOP+:  cpu time    5.8374: real time    6.1879


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5378: real time    1.5380
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7130: real time    1.7491

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3322293E-01  (-0.6781637E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0619849 magnetization 

  free energy =  -0.460986042825E+03  energy without entropy=  -0.460727207950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5040930E-05  (-0.5042098E-05)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0619798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  0.6789

  free energy =  -0.460986047866E+03  energy without entropy=  -0.460727211380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8482: real time    0.8484
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9695: real time    0.9861

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1854050E-07  (-0.8339712E-07)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0619798 magnetization 

  free energy =  -0.460986047884E+03  energy without entropy=  -0.460727213256E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.61980  -630.42400  -626.56598     0.13166    -0.73217     2.31353
  Hartree     5.27108     3.61518     4.56852    -0.51678    -0.25369     0.57698
  E(xc)    -439.65041  -439.54847  -439.49665     0.00644    -0.01237    -0.00899
  Local      20.69045    25.25044    23.53267     1.03187     0.29850    -1.64818
  n-local   377.23842   377.23842   377.23842     0.00000     0.00000     0.00000
  augment    17.15492    17.15492    17.15492     0.00000     0.00000     0.00000
  Kinetic   624.13416   620.95855   619.43348    -0.36152     0.29621     0.11447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.30732     6.33354     7.95389     0.29167    -0.40352     1.34781
  in kB       3.86449     1.98873     2.49752     0.09158    -0.12671     0.42321
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.45 kB
  total pressure  =      4.24 kB
  Total+kin.     5.214       3.603       3.896       0.180      -0.089       0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98604788 eV

  energy  without entropy=     -460.72721326  energy(sigma->0) =     -460.85663057
 
 d Force = 0.3320250E-01[ 0.209E-01, 0.455E-01]  d Energy = 0.3322799E-01-0.255E-04
 d Force =-0.1594017E-02[-0.272E-01, 0.240E-01]  d Ewald  =-0.1584540E-02-0.948E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.986048  see above
  kinetic energy EKIN   =         6.984523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  217.01 K)
  nose potential ES     =        -7.325472
  nose kinetic   EPS    =         0.008027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.318969 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3735: real time    0.5634
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        803.24        796.60

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.001
     LOOP+:  cpu time    5.9013: real time    6.2593


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1443
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4909: real time    1.4912
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6672: real time    1.7296

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.4634703E-01  (-0.6211063E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0619416 magnetization 

  free energy =  -0.461032394894E+03  energy without entropy=  -0.460774218695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1148
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0740: real time    1.0742
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2833

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3770760E-05  (-0.3762416E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0619318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.461032398665E+03  energy without entropy=  -0.460774228493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1096
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8521: real time    0.8522
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9771: real time    0.9904

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1803937E-07  (-0.6684517E-07)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0619318 magnetization 

  free energy =  -0.461032398683E+03  energy without entropy=  -0.460774225380E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.48291  -630.46995  -626.68108     0.12644    -0.66987     2.20676
  Hartree     5.36947     3.58457     4.52369    -0.48653    -0.25954     0.56497
  E(xc)    -439.65055  -439.54817  -439.48870     0.00722    -0.01297    -0.00686
  Local      20.43813    25.35340    23.65977     0.97522     0.28402    -1.57910
  n-local   377.22335   377.22335   377.22335     0.00000     0.00000     0.00000
  augment    17.15455    17.15455    17.15455     0.00000     0.00000     0.00000
  Kinetic   624.17206   620.94850   619.38028    -0.38360     0.28736     0.08192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.31260     6.33476     7.86035     0.23874    -0.37100     1.26770
  in kB       3.86615     1.98911     2.46815     0.07496    -0.11649     0.39806
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.47 kB
  total pressure  =      4.25 kB
  Total+kin.     5.241       3.619       3.879       0.165      -0.079       0.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03239868 eV

  energy  without entropy=     -460.77422538  energy(sigma->0) =     -460.90331203
 
 d Force = 0.4635881E-01[ 0.339E-01, 0.588E-01]  d Energy = 0.4635080E-01 0.801E-05
 d Force = 0.2416571E-01[-0.177E-02, 0.501E-01]  d Ewald  = 0.2417566E-01-0.995E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.032399  see above
  kinetic energy EKIN   =         7.099593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.58 K)
  nose potential ES     =        -7.420405
  nose kinetic   EPS    =         0.033472
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319739 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3783: real time    0.5665
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        803.52        795.98

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.004
     LOOP+:  cpu time    5.8917: real time    6.2784


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5473: real time    1.5476
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7227: real time    1.7638

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.5904126E-01  (-0.6479694E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0618422 magnetization 

  free energy =  -0.461091439924E+03  energy without entropy=  -0.460833869815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2699

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5298413E-05  (-0.5299830E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0618213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  0.6827

  free energy =  -0.461091445223E+03  energy without entropy=  -0.460833875594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8731: real time    0.8733
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0012: real time    1.0192

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4214507E-07  (-0.8650707E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0618213 magnetization 

  free energy =  -0.461091445265E+03  energy without entropy=  -0.460833876968E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2942
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.35636  -630.51861  -626.80806     0.11928    -0.60815     2.09476
  Hartree     5.46362     3.55127     4.47359    -0.45409    -0.26438     0.54958
  E(xc)    -439.64783  -439.54378  -439.47913     0.00814    -0.01343    -0.00469
  Local      20.19973    25.46629    23.80300     0.91602     0.27272    -1.50112
  n-local   377.20188   377.20188   377.20188     0.00000     0.00000     0.00000
  augment    17.15364    17.15364    17.15364     0.00000     0.00000     0.00000
  Kinetic   624.19692   620.93337   619.31990    -0.40761     0.27705     0.04924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.30011     6.33257     7.75333     0.18173    -0.33618     1.18777
  in kB       3.86223     1.98842     2.43454     0.05706    -0.10556     0.37296
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.50 kB
  total pressure  =      4.26 kB
  Total+kin.     5.275       3.647       3.871       0.149      -0.069       0.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09144526 eV

  energy  without entropy=     -460.83387697  energy(sigma->0) =     -460.96266112
 
 d Force = 0.5902964E-01[ 0.463E-01, 0.718E-01]  d Energy = 0.5904658E-01-0.169E-04
 d Force = 0.4906745E-01[ 0.226E-01, 0.756E-01]  d Ewald  = 0.4907788E-01-0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1941


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.091445  see above
  kinetic energy EKIN   =         7.275428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.04 K)
  nose potential ES     =        -7.578463
  nose kinetic   EPS    =         0.073518
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320961 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.5577
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.63        795.82

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.006
     LOOP+:  cpu time    5.9657: real time    6.3248


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1291
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5299: real time    1.5304
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7092: real time    1.7548

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.7087672E-01  (-0.6557135E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616803 magnetization 

  free energy =  -0.461162321947E+03  energy without entropy=  -0.460905298322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0585: real time    1.0588
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2546: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6031510E-05  (-0.6016343E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286

  free energy =  -0.461162327978E+03  energy without entropy=  -0.460905311184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8624: real time    0.8631
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9937: real time    1.0160

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4315871E-07  (-0.9976672E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616569 magnetization 

  free energy =  -0.461162328021E+03  energy without entropy=  -0.460905307689E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0608
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.24018  -630.56915  -626.94626     0.11013    -0.54737     1.97779
  Hartree     5.55251     3.51748     4.41839    -0.41947    -0.26823     0.53071
  E(xc)    -439.64222  -439.53555  -439.46865     0.00917    -0.01374    -0.00251
  Local      19.97654    25.58598    23.96129     0.85431     0.26486    -1.41430
  n-local   377.17272   377.17272   377.17272     0.00000     0.00000     0.00000
  augment    17.15228    17.15228    17.15228     0.00000     0.00000     0.00000
  Kinetic   624.20909   620.91347   619.25338    -0.43360     0.26548     0.01621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.26924     6.32574     7.63166     0.12054    -0.29901     1.10790
  in kB       3.85253     1.98628     2.39634     0.03785    -0.09389     0.34788
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.55 kB
  total pressure  =      4.29 kB
  Total+kin.     5.315       3.687       3.869       0.133      -0.059       0.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16232802 eV

  energy  without entropy=     -460.90530769  energy(sigma->0) =     -461.03381786
 
 d Force = 0.7086775E-01[ 0.577E-01, 0.841E-01]  d Energy = 0.7088276E-01-0.150E-04
 d Force = 0.7254782E-01[ 0.452E-01, 0.999E-01]  d Ewald  = 0.7255826E-01-0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.162328  see above
  kinetic energy EKIN   =         7.511142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.37 K)
  nose potential ES     =        -7.795301
  nose kinetic   EPS    =         0.123913
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322573 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.5521
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6404.69 KBytes
  max/ min on nodes  :        804.30        796.13

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.009
     LOOP+:  cpu time    5.9536: real time    6.3140


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1349
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5614: real time    1.5616
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7378: real time    1.7917

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.8157746E-01  (-0.6791304E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0614792 magnetization 

  free energy =  -0.461243905440E+03  energy without entropy=  -0.460987381622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1363: real time    0.4307
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0595: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2890: real time    1.5845

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6117320E-05  (-0.6093844E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0614492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6267
  0.6267

  free energy =  -0.461243911557E+03  energy without entropy=  -0.460987388204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3258: real time    0.4655
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    0.8731: real time    0.8733
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2274: real time    1.3684

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5042784E-07  (-0.1006677E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0614492 magnetization 

  free energy =  -0.461243911607E+03  energy without entropy=  -0.460987389109E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.13434  -630.62053  -627.09476     0.09900    -0.48784     1.85617
  Hartree     5.63668     3.48192     4.35882    -0.38278    -0.27096     0.50842
  E(xc)    -439.63382  -439.52464  -439.45767     0.01029    -0.01394    -0.00040
  Local      19.76797    25.71289    24.13251     0.79024     0.26043    -1.31903
  n-local   377.13731   377.13731   377.13731     0.00000     0.00000     0.00000
  augment    17.15056    17.15056    17.15056     0.00000     0.00000     0.00000
  Kinetic   624.20972   620.88888   619.18169    -0.46162     0.25282    -0.01688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.22260     6.31490     7.49696     0.05513    -0.25949     1.02827
  in kB       3.83789     1.98288     2.35404     0.01731    -0.08148     0.32288
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.33 kB
  Total+kin.     5.363       3.739       3.876       0.115      -0.049       0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24391161 eV

  energy  without entropy=     -460.98738911  energy(sigma->0) =     -461.11565036
 
 d Force = 0.8157837E-01[ 0.678E-01, 0.954E-01]  d Energy = 0.8158359E-01-0.522E-05
 d Force = 0.9403173E-01[ 0.656E-01, 0.122E+00]  d Ewald  = 0.9404299E-01-0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.243912  see above
  kinetic energy EKIN   =         7.805163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.50 K)
  nose potential ES     =        -8.065096
  nose kinetic   EPS    =         0.179317
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324527 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3778: real time    0.5891
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        804.34        796.17

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.011
     LOOP+:  cpu time    6.3615: real time    7.1727


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5744: real time    1.5748
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7498: real time    1.7895

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.9087349E-01  (-0.7285293E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0612465 magnetization 

  free energy =  -0.461334785050E+03  energy without entropy=  -0.461078710500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7810331E-05  (-0.7788780E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0612034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.461334792860E+03  energy without entropy=  -0.461078722993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9004: real time    0.9006
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0283: real time    1.0447

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.8255347E-07  (-0.1228682E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0612034 magnetization 

  free energy =  -0.461334792942E+03  energy without entropy=  -0.461078720166E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2936: real time    0.2940
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.03874  -630.67148  -627.25234     0.08589    -0.42982     1.73030
  Hartree     5.71575     3.44669     4.29519    -0.34409    -0.27258     0.48271
  E(xc)    -439.62291  -439.51269  -439.44633     0.01145    -0.01403     0.00164
  Local      19.57444    25.84372    24.31462     0.72389     0.25955    -1.21556
  n-local   377.08190   377.08190   377.08190     0.00000     0.00000     0.00000
  augment    17.14854    17.14854    17.14854     0.00000     0.00000     0.00000
  Kinetic   624.19968   620.86002   619.10655    -0.49158     0.23923    -0.05030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.14717     6.28521     7.33664    -0.01444    -0.21764     0.94878
  in kB       3.81421     1.97355     2.30370    -0.00454    -0.06834     0.29792
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.37 kB
  Total+kin.     5.413       3.797       3.887       0.096      -0.040       0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33479294 eV

  energy  without entropy=     -461.07872017  energy(sigma->0) =     -461.20675655
 
 d Force = 0.9088030E-01[ 0.764E-01, 0.105E+00]  d Energy = 0.9088134E-01-0.103E-05
 d Force = 0.1129232E+00[ 0.831E-01, 0.143E+00]  d Ewald  = 0.1129347E+00-0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.334793  see above
  kinetic energy EKIN   =         8.154876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.37 K)
  nose potential ES     =        -8.380585
  nose kinetic   EPS    =         0.233717
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326785 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3785: real time    0.5675
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        804.06        796.13

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.013
     LOOP+:  cpu time    6.0127: real time    6.3892


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5937: real time    1.5940
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7692: real time    1.8077

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9845231E-01  (-0.7430205E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609755 magnetization 

  free energy =  -0.461433245167E+03  energy without entropy=  -0.461177578316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1217
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0753: real time    1.0755
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2729: real time    1.2917

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.9499299E-05  (-0.9471198E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  0.6094

  free energy =  -0.461433254667E+03  energy without entropy=  -0.461177588298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0608: real time    1.0613
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1880: real time    1.2036

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1154235E-06  (-0.1597774E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609236 magnetization 

  free energy =  -0.461433254782E+03  energy without entropy=  -0.461177589457E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2937: real time    0.2940
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.95319  -630.72052  -627.41747     0.07090    -0.37346     1.60064
  Hartree     5.78980     3.41093     4.22874    -0.30350    -0.27279     0.45365
  E(xc)    -439.61005  -439.50084  -439.43462     0.01260    -0.01399     0.00361
  Local      19.39573    25.97791    24.50428     0.65542     0.26184    -1.10446
  n-local   377.02403   377.02403   377.02403     0.00000     0.00000     0.00000
  augment    17.14626    17.14626    17.14626     0.00000     0.00000     0.00000
  Kinetic   624.18002   620.82734   619.02955    -0.52358     0.22487    -0.08362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.06110     6.25361     7.16927    -0.08816    -0.17353     0.86981
  in kB       3.78718     1.96363     2.25115    -0.02768    -0.05449     0.27312
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.42 kB
  Total+kin.     5.472       3.867       3.906       0.076      -0.031       0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43325478 eV

  energy  without entropy=     -461.17758946  energy(sigma->0) =     -461.30542212
 
 d Force = 0.9846190E-01[ 0.832E-01, 0.114E+00]  d Energy = 0.9846184E-01 0.616E-07
 d Force = 0.1286044E+00[ 0.972E-01, 0.160E+00]  d Ewald  = 0.1286165E+00-0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.433255  see above
  kinetic energy EKIN   =         8.556131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.83 K)
  nose potential ES     =        -8.733131
  nose kinetic   EPS    =         0.280950
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329305 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3788: real time    0.5723
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        804.02        795.35

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.014
     LOOP+:  cpu time    6.2160: real time    6.5867


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6046: real time    1.6048
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7801: real time    1.8191

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1039205E+00  (-0.7420274E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606724 magnetization 

  free energy =  -0.461537175199E+03  energy without entropy=  -0.461281872043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0467: real time    1.0469
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2345: real time    1.2576

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1223899E-04  (-0.1220009E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5987
  0.5987

  free energy =  -0.461537187438E+03  energy without entropy=  -0.461281888566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1236
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9301: real time    0.9303
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0583: real time    1.0832

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1455260E-06  (-0.1862419E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606244 magnetization 

  free energy =  -0.461537187583E+03  energy without entropy=  -0.461281886944E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.87747  -630.76591  -627.58826     0.05417    -0.31889     1.46779
  Hartree     5.85892     3.37697     4.15978    -0.26106    -0.27159     0.42121
  E(xc)    -439.59603  -439.48912  -439.42263     0.01379    -0.01375     0.00556
  Local      19.23164    26.11121    24.69885     0.58481     0.26724    -0.98605
  n-local   376.96253   376.96253   376.96253     0.00000     0.00000     0.00000
  augment    17.14385    17.14385    17.14385     0.00000     0.00000     0.00000
  Kinetic   624.15172   620.79193   618.95293    -0.55745     0.20988    -0.11708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.96366     6.21996     6.99555    -0.16575    -0.12712     0.79143
  in kB       3.75658     1.95307     2.19660    -0.05204    -0.03991     0.24851
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.47 kB
  Total+kin.     5.537       3.946       3.934       0.056      -0.023       0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53718758 eV

  energy  without entropy=     -461.28188694  energy(sigma->0) =     -461.40953726
 
 d Force = 0.1039327E+00[ 0.877E-01, 0.120E+00]  d Energy = 0.1039328E+00-0.112E-06
 d Force = 0.1404506E+00[ 0.107E+00, 0.174E+00]  d Ewald  = 0.1404632E+00-0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.537188  see above
  kinetic energy EKIN   =         9.002650
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.71 K)
  nose potential ES     =        -9.112823
  nose kinetic   EPS    =         0.315318
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332043 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3784: real time    0.5704
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        803.36        795.55

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.015
     LOOP+:  cpu time    6.0602: real time    6.4532


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5462: real time    1.5464
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7226: real time    1.7602

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1070063E+00  (-0.6715933E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603863 magnetization 

  free energy =  -0.461644193732E+03  energy without entropy=  -0.461389215887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2534: real time    1.2685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8798663E-05  (-0.8766015E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  0.6858

  free energy =  -0.461644202530E+03  energy without entropy=  -0.461389226733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9195: real time    0.9198
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0489: real time    1.0641

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1027984E-06  (-0.1448961E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603243 magnetization 

  free energy =  -0.461644202633E+03  energy without entropy=  -0.461389227548E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.81128  -630.80574  -627.76251     0.03592    -0.26614     1.33245
  Hartree     5.92281     3.34408     4.08995    -0.21691    -0.26869     0.38558
  E(xc)    -439.58164  -439.47679  -439.41063     0.01505    -0.01327     0.00747
  Local      19.08223    26.24217    24.89408     0.51215     0.27515    -0.86120
  n-local   376.90011   376.90011   376.90011     0.00000     0.00000     0.00000
  augment    17.14142    17.14142    17.14142     0.00000     0.00000     0.00000
  Kinetic   624.11596   620.75537   618.87866    -0.59301     0.19436    -0.15001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.85812     6.18913     6.81959    -0.24680    -0.07859     0.71428
  in kB       3.72344     1.94338     2.14135    -0.07749    -0.02468     0.22428
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.54 kB
  Total+kin.     5.608       4.035       3.969       0.035      -0.015       0.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64420263 eV

  energy  without entropy=     -461.38922755  energy(sigma->0) =     -461.51671509
 
 d Force = 0.1070235E+00[ 0.898E-01, 0.124E+00]  d Energy = 0.1070150E+00 0.845E-05
 d Force = 0.1478641E+00[ 0.113E+00, 0.183E+00]  d Ewald  = 0.1478768E+00-0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.644203  see above
  kinetic energy EKIN   =         9.485632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.71 K)
  nose potential ES     =        -9.508637
  nose kinetic   EPS    =         0.332265
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334942 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3781: real time    0.5614
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        803.91        795.98

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.016
     LOOP+:  cpu time    6.0193: real time    6.3758


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5919: real time    1.5921
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7674: real time    1.8071

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1074876E+00  (-0.6586591E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0600954 magnetization 

  free energy =  -0.461751690149E+03  energy without entropy=  -0.461496993905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0474: real time    1.0476
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2274: real time    1.2576

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8982220E-05  (-0.8931748E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0600244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  0.5937

  free energy =  -0.461751699131E+03  energy without entropy=  -0.461497009878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1121
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0293: real time    1.0295
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1552: real time    1.1694

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.6864730E-07  (-0.1726680E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0600244 magnetization 

  free energy =  -0.461751699199E+03  energy without entropy=  -0.461497007664E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.75428  -630.83791  -627.93764     0.01647    -0.21518     1.19546
  Hartree     5.98211     3.31458     4.01988    -0.17112    -0.26389     0.34682
  E(xc)    -439.56744  -439.46343  -439.39906     0.01642    -0.01254     0.00932
  Local      18.94645    26.36600    25.08641     0.43741     0.28509    -0.73050
  n-local   376.84078   376.84078   376.84078     0.00000     0.00000     0.00000
  augment    17.13901    17.13901    17.13901     0.00000     0.00000     0.00000
  Kinetic   624.07387   620.71914   618.80931    -0.62994     0.17831    -0.18259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.74900     6.16668     6.64720    -0.33076    -0.02821     0.63851
  in kB       3.68918     1.93633     2.08722    -0.10386    -0.00886     0.20049
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.61 kB
  Total+kin.     5.685       4.133       4.012       0.013      -0.008       0.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75169920 eV

  energy  without entropy=     -461.49700766  energy(sigma->0) =     -461.62435343
 
 d Force = 0.1074788E+00[ 0.891E-01, 0.126E+00]  d Energy = 0.1074966E+00-0.177E-04
 d Force = 0.1502925E+00[ 0.113E+00, 0.188E+00]  d Ewald  = 0.1503055E+00-0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.751699  see above
  kinetic energy EKIN   =         9.993325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.49 K)
  nose potential ES     =        -9.908648
  nose kinetic   EPS    =         0.329037
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337985 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3793: real time    0.5726
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        804.22        796.25

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.016
     LOOP+:  cpu time    6.1454: real time    6.5190


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5632: real time    1.5635
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7389: real time    1.7784

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1050802E+00  (-0.6667462E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0598036 magnetization 

  free energy =  -0.461856779288E+03  energy without entropy=  -0.461602328323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0587: real time    1.0588
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8747459E-05  (-0.8713265E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0597292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6936
  0.6936

  free energy =  -0.461856788035E+03  energy without entropy=  -0.461602339136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9559: real time    0.9561
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0812: real time    1.0947

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.9048517E-07  (-0.1546202E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0597292 magnetization 

  free energy =  -0.461856788126E+03  energy without entropy=  -0.461602338904E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.70612  -630.86023  -628.11079    -0.00379    -0.16588     1.05783
  Hartree     6.03604     3.28836     3.95144    -0.12401    -0.25685     0.30515
  E(xc)    -439.55364  -439.44966  -439.38831     0.01790    -0.01165     0.01105
  Local      18.82458    26.48030    25.27076     0.36089     0.29616    -0.59505
  n-local   376.78707   376.78707   376.78707     0.00000     0.00000     0.00000
  augment    17.13666    17.13666    17.13666     0.00000     0.00000     0.00000
  Kinetic   624.02685   620.68475   618.74731    -0.66810     0.16179    -0.21379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.63996     6.15576     6.48265    -0.41711     0.02357     0.56519
  in kB       3.65494     1.93291     2.03555    -0.13097     0.00740     0.17747
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.69 kB
  Total+kin.     5.765       4.239       4.061      -0.010      -0.002       0.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85678813 eV

  energy  without entropy=     -461.60233890  energy(sigma->0) =     -461.72956351
 
 d Force = 0.1050752E+00[ 0.857E-01, 0.124E+00]  d Energy = 0.1050889E+00-0.137E-04
 d Force = 0.1472938E+00[ 0.108E+00, 0.187E+00]  d Ewald  = 0.1473069E+00-0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.856788  see above
  kinetic energy EKIN   =        10.510812
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.57 K)
  nose potential ES     =       -10.300330
  nose kinetic   EPS    =         0.305230
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341075 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3785: real time    0.5799
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        804.49        796.33

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.015
     LOOP+:  cpu time    6.0516: real time    6.4282


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5409: real time    1.5411
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7165: real time    1.7561

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.9956300E-01  (-0.6749541E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0595272 magnetization 

  free energy =  -0.461956351032E+03  energy without entropy=  -0.461702101565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0694: real time    1.0698
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9094038E-05  (-0.9053413E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0594538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469

  free energy =  -0.461956360126E+03  energy without entropy=  -0.461702112134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9855: real time    0.9857
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1125: real time    1.1256

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1067551E-06  (-0.1641982E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0594538 magnetization 

  free energy =  -0.461956360233E+03  energy without entropy=  -0.461702111067E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2154: real time    0.2155
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1233: real time    0.1234
    FORCOR:  cpu time    0.2937: real time    0.2944
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.66640  -630.87046  -628.27888    -0.02438    -0.11804     0.92065
  Hartree     6.08590     3.26729     3.88540    -0.07578    -0.24740     0.26068
  E(xc)    -439.54028  -439.43686  -439.37856     0.01944    -0.01064     0.01271
  Local      18.71451    26.58083    25.44302     0.28269     0.30758    -0.45567
  n-local   376.74003   376.74003   376.74003     0.00000     0.00000     0.00000
  augment    17.13448    17.13448    17.13448     0.00000     0.00000     0.00000
  Kinetic   623.97699   620.65351   618.69534    -0.70693     0.14477    -0.24352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.53374     6.15733     6.32935    -0.50496     0.07626     0.49484
  in kB       3.62159     1.93340     1.98741    -0.15856     0.02395     0.15538
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.77 kB
  Total+kin.     5.847       4.348       4.114      -0.033       0.003       0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.95636023 eV

  energy  without entropy=     -461.70211107  energy(sigma->0) =     -461.82923565
 
 d Force = 0.9959709E-01[ 0.790E-01, 0.120E+00]  d Energy = 0.9957211E-01 0.250E-04
 d Force = 0.1385894E+00[ 0.969E-01, 0.180E+00]  d Ewald  = 0.1386025E+00-0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.956360  see above
  kinetic energy EKIN   =        11.020056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.39 K)
  nose potential ES     =       -10.670915
  nose kinetic   EPS    =         0.263125
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344094 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3797: real time    0.5754
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        804.73        796.91

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time    6.0810: real time    6.4554


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5793: real time    1.5795
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7548: real time    1.7949

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9100328E-01  (-0.7304123E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0592813 magnetization 

  free energy =  -0.462047363404E+03  energy without entropy=  -0.461793272750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1136
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2437: real time    1.2655

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1027452E-04  (-0.1020302E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0592076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.462047373678E+03  energy without entropy=  -0.461793285430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0293: real time    1.0296
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1581: real time    1.1755

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9684481E-07  (-0.1875830E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0592076 magnetization 

  free energy =  -0.462047373775E+03  energy without entropy=  -0.461793284205E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.63477  -630.86646  -628.43864    -0.04472    -0.07137     0.78515
  Hartree     6.13047     3.25138     3.82390    -0.02665    -0.23519     0.21374
  E(xc)    -439.52757  -439.42626  -439.36979     0.02099    -0.00952     0.01426
  Local      18.61676    26.66523    25.59767     0.20305     0.31812    -0.31386
  n-local   376.69522   376.69522   376.69522     0.00000     0.00000     0.00000
  augment    17.13255    17.13255    17.13255     0.00000     0.00000     0.00000
  Kinetic   623.92623   620.62696   618.65567    -0.74627     0.12732    -0.27073
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.42740     6.16712     6.18510    -0.59360     0.12937     0.42856
  in kB       3.58820     1.93647     1.94212    -0.18639     0.04062     0.13457
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      4.85 kB
  Total+kin.     5.924       4.456       4.167      -0.057       0.007       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04737377 eV

  energy  without entropy=     -461.79328421  energy(sigma->0) =     -461.92032899
 
 d Force = 0.9100199E-01[ 0.694E-01, 0.113E+00]  d Energy = 0.9101354E-01-0.115E-04
 d Force = 0.1241215E+00[ 0.803E-01, 0.168E+00]  d Ewald  = 0.1241340E+00-0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.047374  see above
  kinetic energy EKIN   =        11.500543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.32 K)
  nose potential ES     =       -11.007847
  nose kinetic   EPS    =         0.207668
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347010 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3756: real time    0.5565
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        804.61        796.64

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time    6.1379: real time    6.5084


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5806: real time    1.5809
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7564: real time    1.7932

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7944108E-01  (-0.7548635E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0590718 magnetization 

  free energy =  -0.462126814757E+03  energy without entropy=  -0.461872840171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0561: real time    1.0563
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1063606E-04  (-0.1057175E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0590028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975

  free energy =  -0.462126825393E+03  energy without entropy=  -0.461872849972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1147
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0082: real time    1.0085
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1348: real time    1.1515

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1185535E-06  (-0.2000561E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0590028 magnetization 

  free energy =  -0.462126825512E+03  energy without entropy=  -0.461872850181E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.61090  -630.84628  -628.58681    -0.06418    -0.02551     0.65265
  Hartree     6.17129     3.24222     3.76774     0.02310    -0.22014     0.16464
  E(xc)    -439.51606  -439.41812  -439.36217     0.02253    -0.00823     0.01568
  Local      18.52906    26.72955    25.73072     0.12225     0.32684    -0.17085
  n-local   376.65896   376.65896   376.65896     0.00000     0.00000     0.00000
  augment    17.13093    17.13093    17.13093     0.00000     0.00000     0.00000
  Kinetic   623.87654   620.60654   618.63070    -0.78554     0.10948    -0.29513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.32833     6.19231     6.05858    -0.68184     0.18244     0.36699
  in kB       3.55709     1.94438     1.90239    -0.21410     0.05729     0.11523
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.46 kB
  total pressure  =      4.92 kB
  Total+kin.     5.996       4.560       4.218      -0.082       0.010      -0.022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.12682551 eV

  energy  without entropy=     -461.87285018  energy(sigma->0) =     -461.99983785
 
 d Force = 0.7945077E-01[ 0.568E-01, 0.102E+00]  d Energy = 0.7945174E-01-0.963E-06
 d Force = 0.1041085E+00[ 0.583E-01, 0.150E+00]  d Ewald  = 0.1041205E+00-0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.126826  see above
  kinetic energy EKIN   =        11.930434
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.67 K)
  nose potential ES     =       -11.299282
  nose kinetic   EPS    =         0.146026
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349647 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3750: real time    0.5556
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        805.00        797.15

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.012
     LOOP+:  cpu time    6.1232: real time    6.4892


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5800: real time    1.5803
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7560: real time    1.7960

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6519169E-01  (-0.8491443E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0589142 magnetization 

  free energy =  -0.462192017086E+03  energy without entropy=  -0.461938107502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0586: real time    1.0588
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2701

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1436800E-04  (-0.1432462E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0588496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7037
  0.7037

  free energy =  -0.462192031454E+03  energy without entropy=  -0.461938123708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1085
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0306: real time    1.0308
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1542: real time    1.1676

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1504322E-06  (-0.2467024E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0588496 magnetization 

  free energy =  -0.462192031604E+03  energy without entropy=  -0.461938122217E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2919: real time    0.2922
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.59453  -630.80829  -628.72026    -0.08207     0.01995     0.52448
  Hartree     6.20708     3.24001     3.71901     0.07318    -0.20201     0.11380
  E(xc)    -439.50652  -439.41226  -439.35633     0.02407    -0.00677     0.01687
  Local      18.45225    26.77129    25.83724     0.04059     0.33241    -0.02830
  n-local   376.64134   376.64134   376.64134     0.00000     0.00000     0.00000
  augment    17.12968    17.12968    17.12968     0.00000     0.00000     0.00000
  Kinetic   623.82937   620.59432   618.62220    -0.82440     0.09140    -0.31553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.24717     6.24461     5.96139    -0.76863     0.23498     0.31133
  in kB       3.53161     1.96080     1.87187    -0.24135     0.07378     0.09776
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.54 kB
  total pressure  =      4.99 kB
  Total+kin.     6.059       4.659       4.267      -0.106       0.012      -0.049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.19203160 eV

  energy  without entropy=     -461.93812222  energy(sigma->0) =     -462.06507691
 
 d Force = 0.6519689E-01[ 0.418E-01, 0.886E-01]  d Energy = 0.6520609E-01-0.920E-05
 d Force = 0.7907131E-01[ 0.316E-01, 0.127E+00]  d Ewald  = 0.7908257E-01-0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.192032  see above
  kinetic energy EKIN   =        12.288084
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.78 K)
  nose potential ES     =       -11.534627
  nose kinetic   EPS    =         0.086689
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351885 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3796: real time    0.5692
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        805.39        797.19

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.009
     LOOP+:  cpu time    6.1495: real time    6.5163


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5899: real time    1.5901
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7670: real time    1.8032

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4861542E-01  (-0.8133702E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0588066 magnetization 

  free energy =  -0.462240646872E+03  energy without entropy=  -0.461986753706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0811: real time    1.0813
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2736: real time    1.2870

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1188828E-04  (-0.1184109E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0587518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759

  free energy =  -0.462240658761E+03  energy without entropy=  -0.461986763181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1096
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0843: real time    1.0846
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2104: real time    1.2236

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1116432E-06  (-0.2192308E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0587518 magnetization 

  free energy =  -0.462240658872E+03  energy without entropy=  -0.461986764890E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.58546  -630.75134  -628.83615    -0.09770     0.06547     0.40198
  Hartree     6.23942     3.24589     3.67805     0.12320    -0.18063     0.06169
  E(xc)    -439.49984  -439.40894  -439.35341     0.02562    -0.00521     0.01784
  Local      18.38426    26.78736    25.91469    -0.04163     0.33350     0.11241
  n-local   376.63374   376.63374   376.63374     0.00000     0.00000     0.00000
  augment    17.12887    17.12887    17.12887     0.00000     0.00000     0.00000
  Kinetic   623.78608   620.59137   618.63151    -0.86216     0.07317    -0.33172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.17557     6.31546     5.88580    -0.85267     0.28630     0.26220
  in kB       3.50912     1.98305     1.84814    -0.26774     0.08990     0.08233
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.61 kB
  total pressure  =      5.05 kB
  Total+kin.     6.108       4.746       4.306      -0.131       0.013      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.24065887 eV

  energy  without entropy=     -461.98676489  energy(sigma->0) =     -462.11371188
 
 d Force = 0.4859936E-01[ 0.244E-01, 0.728E-01]  d Energy = 0.4862727E-01-0.279E-04
 d Force = 0.4986026E-01[ 0.104E-02, 0.987E-01]  d Ewald  = 0.4987016E-01-0.990E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.240659  see above
  kinetic energy EKIN   =        12.553907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.04 K)
  nose potential ES     =       -11.705073
  nose kinetic   EPS    =         0.038234
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353591 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3784: real time    0.5773
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        804.65        797.19

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time    6.2340: real time    6.6016


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5944: real time    1.5947
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7699: real time    1.8079

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3016695E-01  (-0.7566134E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0587614 magnetization 

  free energy =  -0.462270825710E+03  energy without entropy=  -0.462016896432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1161952E-04  (-0.1155636E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0587307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  0.6784

  free energy =  -0.462270837330E+03  energy without entropy=  -0.462016908606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0394: real time    1.0396
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1639: real time    1.1843

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1108560E-06  (-0.2129936E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0587307 magnetization 

  free energy =  -0.462270837441E+03  energy without entropy=  -0.462016907254E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0661
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2264: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.58360  -630.67484  -628.93214    -0.11041     0.11156     0.28639
  Hartree     6.26654     3.25944     3.64661     0.17287    -0.15578     0.00875
  E(xc)    -439.49673  -439.40891  -439.35454     0.02719    -0.00362     0.01857
  Local      18.32663    26.77696    25.95966    -0.12404     0.32862     0.24955
  n-local   376.63797   376.63797   376.63797     0.00000     0.00000     0.00000
  augment    17.12869    17.12869    17.12869     0.00000     0.00000     0.00000
  Kinetic   623.74810   620.59903   618.65935    -0.89859     0.05495    -0.34246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.11612     6.40685     5.83410    -0.93298     0.33573     0.22080
  in kB       3.49045     2.01175     1.83190    -0.29296     0.10542     0.06933
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.65 kB
  total pressure  =      5.10 kB
  Total+kin.     6.138       4.817       4.333      -0.156       0.013      -0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.27083744 eV

  energy  without entropy=     -462.01690725  energy(sigma->0) =     -462.14387235
 
 d Force = 0.3018369E-01[ 0.551E-02, 0.549E-01]  d Energy = 0.3017857E-01 0.512E-05
 d Force = 0.1762745E-01[-0.321E-01, 0.673E-01]  d Ewald  = 0.1763576E-01-0.831E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.270837  see above
  kinetic energy EKIN   =        12.712393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.97 K)
  nose potential ES     =       -11.804075
  nose kinetic   EPS    =         0.007925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354596 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3791: real time    0.5758
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        806.33        796.29

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time    6.1639: real time    6.5512


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5704: real time    1.5706
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7457: real time    1.7877

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1078378E-01  (-0.7641175E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0588146 magnetization 

  free energy =  -0.462281621109E+03  energy without entropy=  -0.462027606286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1136
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0576: real time    1.0578
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2658

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1245096E-04  (-0.1243211E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0587878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  0.7823

  free energy =  -0.462281633560E+03  energy without entropy=  -0.462027615095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9978: real time    0.9980
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1151: real time    1.1434

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1256381E-06  (-0.2077920E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0587878 magnetization 

  free energy =  -0.462281633685E+03  energy without entropy=  -0.462027617802E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.58896  -630.57885  -629.00654    -0.11961     0.15867     0.17884
  Hartree     6.29036     3.28145     3.62470     0.22170    -0.12756    -0.04455
  E(xc)    -439.49777  -439.41278  -439.36040     0.02877    -0.00204     0.01904
  Local      18.27717    26.73880    25.97121    -0.20613     0.31668     0.38180
  n-local   376.66369   376.66369   376.66369     0.00000     0.00000     0.00000
  augment    17.12915    17.12915    17.12915     0.00000     0.00000     0.00000
  Kinetic   623.71667   620.61727   618.70587    -0.93301     0.03697    -0.34767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.07882     6.52723     5.81618    -1.00829     0.38272     0.18746
  in kB       3.47874     2.04955     1.82628    -0.31660     0.12017     0.05886
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.67 kB
  total pressure  =      5.12 kB
  Total+kin.     6.151       4.872       4.349      -0.180       0.013      -0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.28163369 eV

  energy  without entropy=     -462.02761780  energy(sigma->0) =     -462.15462574
 
 d Force = 0.1075418E-01[-0.142E-01, 0.357E-01]  d Energy = 0.1079624E-01-0.421E-04
 d Force =-0.1623556E-01[-0.663E-01, 0.339E-01]  d Ewald  =-0.1622865E-01-0.691E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.281634  see above
  kinetic energy EKIN   =        12.754018
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.26 K)
  nose potential ES     =       -11.827732
  nose kinetic   EPS    =         0.000445
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354903 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3786: real time    0.5788
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        806.45        796.21

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.002
     LOOP+:  cpu time    6.0963: real time    6.4951


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5671: real time    1.5673
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7427: real time    1.7810

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.8786997E-02  (-0.7430872E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0589303 magnetization 

  free energy =  -0.462272846563E+03  energy without entropy=  -0.462018694104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1146
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0683: real time    1.0685
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1417653E-04  (-0.1406991E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0589255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.462272860740E+03  energy without entropy=  -0.462018712816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1721: real time    1.1724
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2981: real time    1.3167

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.8074403E-07  (-0.3148704E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0589255 magnetization 

  free energy =  -0.462272860820E+03  energy without entropy=  -0.462018708906E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.60165  -630.46412  -629.05839    -0.12481     0.20727     0.08026
  Hartree     6.30903     3.31075     3.61334     0.26947    -0.09590    -0.09769
  E(xc)    -439.50321  -439.42029  -439.37071     0.03037    -0.00046     0.01913
  Local      18.23805    26.67403    25.94823    -0.28760     0.29648     0.50751
  n-local   376.70094   376.70094   376.70094     0.00000     0.00000     0.00000
  augment    17.13027    17.13027    17.13027     0.00000     0.00000     0.00000
  Kinetic   623.69181   620.64685   618.77050    -0.96518     0.01947    -0.34635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.05375     6.66693     5.82268    -1.07776     0.42686     0.16286
  in kB       3.47087     2.09341     1.82832    -0.33842     0.13403     0.05114
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.67 kB
  total pressure  =      5.13 kB
  Total+kin.     6.141       4.909       4.349      -0.204       0.013      -0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.27286082 eV

  energy  without entropy=     -462.01870891  energy(sigma->0) =     -462.14578486
 
 d Force =-0.8813663E-02[-0.336E-01, 0.160E-01]  d Energy =-0.8772865E-02-0.408E-04
 d Force =-0.5020226E-01[-0.100E+00,-0.219E-03]  d Ewald  =-0.5019718E-01-0.508E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.272861  see above
  kinetic energy EKIN   =        12.676392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.85 K)
  nose potential ES     =       -11.775018
  nose kinetic   EPS    =         0.017044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354443 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5961
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        805.98        796.45

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
     LOOP+:  cpu time    6.2691: real time    6.7028


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1220
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5845: real time    1.5847
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7605: real time    1.8024

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2766213E-01  (-0.8516997E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0591383 magnetization 

  free energy =  -0.462245198607E+03  energy without entropy=  -0.461990862034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0472: real time    1.0474
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2349: real time    1.2617

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1581718E-04  (-0.1579177E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0591453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261

  free energy =  -0.462245214424E+03  energy without entropy=  -0.461990876179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1166
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1844: real time    1.2061

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1037038E-06  (-0.2657035E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0591453 magnetization 

  free energy =  -0.462245214528E+03  energy without entropy=  -0.461990877863E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.62187  -630.33206  -629.08753    -0.12569     0.25775    -0.00866
  Hartree     6.32404     3.34783     3.61204     0.31599    -0.06107    -0.15035
  E(xc)    -439.51313  -439.43054  -439.38445     0.03194     0.00110     0.01880
  Local      18.20825    26.58270    25.89206    -0.36827     0.26731     0.62595
  n-local   376.75770   376.75770   376.75770     0.00000     0.00000     0.00000
  augment    17.13203    17.13203    17.13203     0.00000     0.00000     0.00000
  Kinetic   623.67359   620.68729   618.85185    -0.99467     0.00272    -0.33892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.04910     6.83346     5.86220    -1.14071     0.46781     0.14682
  in kB       3.46941     2.14570     1.84073    -0.35818     0.14689     0.04610
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.64 kB
  total pressure  =      5.13 kB
  Total+kin.     6.112       4.928       4.336      -0.228       0.014      -0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.24521453 eV

  energy  without entropy=     -461.99087786  energy(sigma->0) =     -462.11804620
 
 d Force =-0.2767220E-01[-0.521E-01,-0.321E-02]  d Energy =-0.2764629E-01-0.259E-04
 d Force =-0.8270445E-01[-0.132E+00,-0.334E-01]  d Ewald  =-0.8270109E-01-0.336E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1958


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.245215  see above
  kinetic energy EKIN   =        12.484509
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.89 K)
  nose potential ES     =       -11.647845
  nose kinetic   EPS    =         0.055306
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353244 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.5732
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        806.02        796.37

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time    6.1764: real time    6.5597


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5634: real time    1.5635
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7791

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.4512793E-01  (-0.7621383E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0594209 magnetization 

  free energy =  -0.462200086492E+03  energy without entropy=  -0.461945517476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0575: real time    1.0577
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1151426E-04  (-0.1148399E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0594492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  0.8083

  free energy =  -0.462200098006E+03  energy without entropy=  -0.461945532039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0181: real time    1.0185
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1461: real time    1.1636

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7688686E-07  (-0.2094699E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0594492 magnetization 

  free energy =  -0.462200098083E+03  energy without entropy=  -0.461945530363E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.64990  -630.18470  -629.09459    -0.12204     0.31042    -0.08746
  Hartree     6.33369     3.39088     3.62098     0.36086    -0.02336    -0.20189
  E(xc)    -439.52707  -439.44283  -439.40049     0.03335     0.00263     0.01811
  Local      18.19023    26.46788    25.80415    -0.44759     0.22864     0.73565
  n-local   376.82686   376.82686   376.82686     0.00000     0.00000     0.00000
  augment    17.13447    17.13447    17.13447     0.00000     0.00000     0.00000
  Kinetic   623.66084   620.73855   618.94810    -1.02137    -0.01290    -0.32468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.05763     7.01962     5.92799    -1.19681     0.50543     0.13972
  in kB       3.47209     2.20416     1.86139    -0.37580     0.15870     0.04387
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.59 kB
  total pressure  =      5.10 kB
  Total+kin.     6.063       4.930       4.310      -0.250       0.015      -0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.20009808 eV

  energy  without entropy=     -461.94553036  energy(sigma->0) =     -462.07281422
 
 d Force =-0.4510797E-01[-0.690E-01,-0.212E-01]  d Energy =-0.4511644E-01 0.848E-05
 d Force =-0.1122656E+00[-0.160E+00,-0.641E-01]  d Ewald  =-0.1122642E+00-0.143E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.200098  see above
  kinetic energy EKIN   =        12.190055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.74 K)
  nose potential ES     =       -11.450936
  nose kinetic   EPS    =         0.109601
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351378 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5795
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        805.04        796.76

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time    6.1205: real time    6.5041


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5661: real time    1.5664
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7424: real time    1.7815

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6042513E-01  (-0.7171408E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0597871 magnetization 

  free energy =  -0.462139672877E+03  energy without entropy=  -0.461884837591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2777

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9147513E-05  (-0.9121751E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0598236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109

  free energy =  -0.462139682024E+03  energy without entropy=  -0.461884839186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2014
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0168: real time    1.0170
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1888: real time    1.2481

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.3338027E-07  (-0.1739164E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0598236 magnetization 

  free energy =  -0.462139682058E+03  energy without entropy=  -0.461884844992E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2934: real time    0.2937
    FORHAR:  cpu time    0.2253: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.68604  -630.02458  -629.08097    -0.11384     0.36550    -0.15598
  Hartree     6.33927     3.44013     3.63882     0.40388     0.01703    -0.25195
  E(xc)    -439.54414  -439.45704  -439.41830     0.03449     0.00408     0.01724
  Local      18.18342    26.33117    25.68821    -0.52527     0.18001     0.83613
  n-local   376.91123   376.91123   376.91123     0.00000     0.00000     0.00000
  augment    17.13750    17.13750    17.13750     0.00000     0.00000     0.00000
  Kinetic   623.65265   620.79890   619.05708    -1.04503    -0.02714    -0.30438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.08240     7.22583     6.02208    -1.24577     0.53947     0.14106
  in kB       3.47987     2.26891     1.89093    -0.39117     0.16939     0.04429
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.52 kB
  total pressure  =      5.06 kB
  Total+kin.     5.998       4.919       4.274      -0.272       0.017      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.13968206 eV

  energy  without entropy=     -461.88484499  energy(sigma->0) =     -462.01226352
 
 d Force =-0.6044521E-01[-0.836E-01,-0.373E-01]  d Energy =-0.6041603E-01-0.292E-04
 d Force =-0.1376022E+00[-0.184E+00,-0.909E-01]  d Ewald  =-0.1376018E+00-0.485E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.139682  see above
  kinetic energy EKIN   =        11.810082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  366.93 K)
  nose potential ES     =       -11.191542
  nose kinetic   EPS    =         0.172095
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349047 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3735: real time    0.5726
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        805.31        796.84

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time    6.1629: real time    6.6017


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4340: real time    1.4342
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6097: real time    1.6501

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.7303388E-01  (-0.7052153E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0602039 magnetization 

  free energy =  -0.462066648143E+03  energy without entropy=  -0.461811507230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0693: real time    1.0695
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5163755E-05  (-0.5107781E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0602534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  0.7694

  free energy =  -0.462066653306E+03  energy without entropy=  -0.461811514295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8535: real time    0.8538
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9840: real time    0.9990

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.8052439E-07  (-0.1265928E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0602534 magnetization 

  free energy =  -0.462066653226E+03  energy without entropy=  -0.461811511411E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2952
    FORHAR:  cpu time    0.2262: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.73061  -629.85458  -629.04868    -0.10120     0.42311    -0.21426
  Hartree     6.33886     3.49319     3.66511     0.44495     0.05989    -0.30018
  E(xc)    -439.56311  -439.47329  -439.43794     0.03536     0.00538     0.01626
  Local      18.19059    26.17737    25.54776    -0.60109     0.12120     0.92667
  n-local   377.00224   377.00224   377.00224     0.00000     0.00000     0.00000
  augment    17.14104    17.14104    17.14104     0.00000     0.00000     0.00000
  Kinetic   623.64758   620.86705   619.17562    -1.06577    -0.03962    -0.27791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.11510     7.44154     6.13366    -1.28775     0.56995     0.15057
  in kB       3.49014     2.33664     1.92597    -0.40435     0.17896     0.04728
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.43 kB
  total pressure  =      5.01 kB
  Total+kin.     5.919       4.894       4.228      -0.293       0.020      -0.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.06665323 eV

  energy  without entropy=     -461.81151141  energy(sigma->0) =     -461.93908232
 
 d Force =-0.7303633E-01[-0.952E-01,-0.509E-01]  d Energy =-0.7302883E-01-0.749E-05
 d Force =-0.1577299E+00[-0.203E+00,-0.113E+00]  d Ewald  =-0.1577308E+00 0.927E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.066653  see above
  kinetic energy EKIN   =        11.365252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.11 K)
  nose potential ES     =       -10.879024
  nose kinetic   EPS    =         0.234092
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346334 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5697
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        804.73        797.42

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time    5.8373: real time    6.1957


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5491: real time    1.5493
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7244: real time    1.7633

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.8252153E-01  (-0.7472987E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0606577 magnetization 

  free energy =  -0.461984131779E+03  energy without entropy=  -0.461728657326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1181
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.0568: real time    1.0570
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6303418E-05  (-0.6286415E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0607139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8221
  0.8221

  free energy =  -0.461984138082E+03  energy without entropy=  -0.461728660177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1112
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8999: real time    0.9001
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0212: real time    1.0396

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.9704308E-08  (-0.1292954E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0607139 magnetization 

  free energy =  -0.461984138073E+03  energy without entropy=  -0.461728662266E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2276: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.78390  -629.67780  -629.00019    -0.08439     0.48326    -0.26261
  Hartree     6.33380     3.54999     3.69831     0.48390     0.10457    -0.34634
  E(xc)    -439.58280  -439.49127  -439.45993     0.03600     0.00653     0.01521
  Local      18.21113    26.00910    25.38775    -0.67495     0.05273     1.00720
  n-local   377.09858   377.09858   377.09858     0.00000     0.00000     0.00000
  augment    17.14486    17.14486    17.14486     0.00000     0.00000     0.00000
  Kinetic   623.64387   620.94062   619.30123    -1.08338    -0.05021    -0.24615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.15404     7.66259     6.25911    -1.32283     0.59689     0.16731
  in kB       3.50236     2.40605     1.96536    -0.41537     0.18742     0.05254
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      4.96 kB
  Total+kin.     5.830       4.861       4.176      -0.312       0.024      -0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.98413807 eV

  energy  without entropy=     -461.72866227  energy(sigma->0) =     -461.85640017
 
 d Force =-0.8252379E-01[-0.104E+00,-0.614E-01]  d Energy =-0.8251515E-01-0.864E-05
 d Force =-0.1719713E+00[-0.215E+00,-0.129E+00]  d Ewald  =-0.1719733E+00 0.207E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.984138  see above
  kinetic energy EKIN   =        10.877672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.96 K)
  nose potential ES     =       -10.524343
  nose kinetic   EPS    =         0.287407
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343401 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5697
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        805.20        797.38

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time    5.9853: real time    6.3771


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1203
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5225: real time    1.5227
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6985: real time    1.7380

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.8875446E-01  (-0.7750555E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0611261 magnetization 

  free energy =  -0.461895383618E+03  energy without entropy=  -0.461639544901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0468: real time    1.0472
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2398: real time    1.2592

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6131811E-05  (-0.6078095E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0611941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.461895389750E+03  energy without entropy=  -0.461639557458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8949: real time    0.8951
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0258: real time    1.0439

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.6443133E-07  (-0.1317662E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0611941 magnetization 

  free energy =  -0.461895389685E+03  energy without entropy=  -0.461639552487E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.84617  -629.49742  -628.93833    -0.06376     0.54588    -0.30149
  Hartree     6.32256     3.60818     3.73756     0.52072     0.15086    -0.39017
  E(xc)    -439.60229  -439.51005  -439.48440     0.03650     0.00752     0.01399
  Local      18.24761    25.83143    25.21276    -0.74676    -0.02520     1.07745
  n-local   377.19842   377.19842   377.19842     0.00000     0.00000     0.00000
  augment    17.14883    17.14883    17.14883     0.00000     0.00000     0.00000
  Kinetic   623.63948   621.01844   619.43056    -1.09796    -0.05860    -0.20922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.19696     7.88634     6.39392    -1.35126     0.62046     0.19056
  in kB       3.51584     2.47631     2.00769    -0.42429     0.19483     0.05984
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.89 kB
  Total+kin.     5.734       4.822       4.120      -0.330       0.029      -0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89538969 eV

  energy  without entropy=     -461.63955249  energy(sigma->0) =     -461.76747109
 
 d Force =-0.8875671E-01[-0.109E+00,-0.688E-01]  d Energy =-0.8874839E-01-0.833E-05
 d Force =-0.1799930E+00[-0.220E+00,-0.140E+00]  d Ewald  =-0.1799956E+00 0.260E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.895390  see above
  kinetic energy EKIN   =        10.369029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.16 K)
  nose potential ES     =       -10.139518
  nose kinetic   EPS    =         0.325509
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340370 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5553
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        805.55        797.58

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time    5.9455: real time    6.3119


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1309
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4528: real time    1.4530
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6287: real time    1.6801

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.9158988E-01  (-0.7774663E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0616072 magnetization 

  free energy =  -0.461803799872E+03  energy without entropy=  -0.461547576050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1747: real time    0.1998
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3287: real time    1.3545

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5212734E-05  (-0.5216779E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0616766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6845
  0.6845

  free energy =  -0.461803805084E+03  energy without entropy=  -0.461547578147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8639: real time    0.8642
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9945: real time    1.0102

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.5846186E-07  (-0.1117193E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0616766 magnetization 

  free energy =  -0.461803805026E+03  energy without entropy=  -0.461547580785E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2939: real time    0.2942
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.91757  -629.31653  -628.86606    -0.03978     0.61083    -0.33154
  Hartree     6.30607     3.66766     3.78118     0.55537     0.19824    -0.43146
  E(xc)    -439.62113  -439.52846  -439.51090     0.03692     0.00833     0.01253
  Local      18.30011    25.64698    25.02799    -0.81648    -0.11185     1.13758
  n-local   377.30413   377.30413   377.30413     0.00000     0.00000     0.00000
  augment    17.15281    17.15281    17.15281     0.00000     0.00000     0.00000
  Kinetic   623.63226   621.09806   619.56152    -1.10943    -0.06475    -0.16814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.24520     8.11316     6.53918    -1.37340     0.64080     0.21897
  in kB       3.53099     2.54753     2.05330    -0.43125     0.20121     0.06876
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.83 kB
  Total+kin.     5.637       4.783       4.066      -0.346       0.034      -0.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80380503 eV

  energy  without entropy=     -461.54758078  energy(sigma->0) =     -461.67569291
 
 d Force =-0.9159746E-01[-0.110E+00,-0.729E-01]  d Energy =-0.9158466E-01-0.128E-04
 d Force =-0.1817519E+00[-0.220E+00,-0.144E+00]  d Ewald  =-0.1817552E+00 0.330E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2142


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.803805  see above
  kinetic energy EKIN   =         9.859289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.32 K)
  nose potential ES     =        -9.737094
  nose kinetic   EPS    =         0.344264
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337345 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.6012
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        805.39        797.58

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
     LOOP+:  cpu time    5.9341: real time    6.3808


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4888: real time    1.4891
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6640: real time    1.7046

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.9115190E-01  (-0.7338007E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0620775 magnetization 

  free energy =  -0.461712653182E+03  energy without entropy=  -0.461456017894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.1222: real time    1.1224
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3157: real time    1.3340

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.6142506E-05  (-0.6115194E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0621474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.6951

  free energy =  -0.461712659324E+03  energy without entropy=  -0.461456025663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1237: real time    0.1423
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9616: real time    0.9618
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1135: real time    1.1321

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.3099103E-08  (-0.1278700E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0621474 magnetization 

  free energy =  -0.461712659321E+03  energy without entropy=  -0.461456023928E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.99823  -629.13807  -628.78639    -0.01294     0.67787    -0.35349
  Hartree     6.28312     3.72638     3.82809     0.58775     0.24645    -0.47009
  E(xc)    -439.63911  -439.54557  -439.53808     0.03728     0.00892     0.01074
  Local      18.37092    25.46043    24.83802    -0.88393    -0.20664     1.18776
  n-local   377.39859   377.39859   377.39859     0.00000     0.00000     0.00000
  augment    17.15668    17.15668    17.15668     0.00000     0.00000     0.00000
  Kinetic   623.62002   621.17805   619.69121    -1.11798    -0.06857    -0.12324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.28049     8.32500     6.67662    -1.38982     0.65802     0.25167
  in kB       3.54207     2.61404     2.09646    -0.43640     0.20662     0.07902
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.76 kB
  Total+kin.     5.537       4.742       4.010      -0.361       0.039      -0.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71265932 eV

  energy  without entropy=     -461.45602393  energy(sigma->0) =     -461.58434162
 
 d Force =-0.9116073E-01[-0.109E+00,-0.736E-01]  d Energy =-0.9114570E-01-0.150E-04
 d Force =-0.1774827E+00[-0.213E+00,-0.141E+00]  d Ewald  =-0.1774864E+00 0.374E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.712659  see above
  kinetic energy EKIN   =         9.365670
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.99 K)
  nose potential ES     =        -9.329646
  nose kinetic   EPS    =         0.342234
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334402 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5849
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        805.12        796.99

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
     LOOP+:  cpu time    6.0824: real time    6.4724


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1187
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5802: real time    1.5806
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.7939

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.8762863E-01  (-0.8057966E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0625258 magnetization 

  free energy =  -0.461625030695E+03  energy without entropy=  -0.461367962097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0688: real time    1.0690
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9540190E-05  (-0.9544845E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0625915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  0.7088

  free energy =  -0.461625040235E+03  energy without entropy=  -0.461367967093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9503: real time    0.9510
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0771: real time    1.0925

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2351908E-07  (-0.1565947E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0625915 magnetization 

  free energy =  -0.461625040258E+03  energy without entropy=  -0.461367970241E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.08814  -628.96473  -628.70221     0.01621     0.74673    -0.36816
  Hartree     6.25453     3.78410     3.87667     0.61788     0.29495    -0.50602
  E(xc)    -439.65597  -439.56093  -439.56412     0.03753     0.00926     0.00865
  Local      18.46009    25.27449    24.64741    -0.94920    -0.30849     1.22845
  n-local   377.48941   377.48941   377.48941     0.00000     0.00000     0.00000
  augment    17.16030    17.16030    17.16030     0.00000     0.00000     0.00000
  Kinetic   623.60058   621.25620   619.81813    -1.12352    -0.07016    -0.07534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.30931     8.52735     6.81411    -1.40110     0.67229     0.28758
  in kB       3.55112     2.67758     2.13963    -0.43994     0.21110     0.09030
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.70 kB
  Total+kin.     5.440       4.704       3.959      -0.375       0.045      -0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62504026 eV

  energy  without entropy=     -461.36797024  energy(sigma->0) =     -461.49650525
 
 d Force =-0.8763218E-01[-0.104E+00,-0.712E-01]  d Energy =-0.8761906E-01-0.131E-04
 d Force =-0.1675887E+00[-0.201E+00,-0.134E+00]  d Ewald  =-0.1675929E+00 0.420E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.625040  see above
  kinetic energy EKIN   =         8.902242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.59 K)
  nose potential ES     =        -8.929359
  nose kinetic   EPS    =         0.320560
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331597 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5778
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        805.39        797.27

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.986
     LOOP+:  cpu time    6.0921: real time    6.4594


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1250
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5551: real time    1.5555
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7305: real time    1.7758

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.8131742E-01  (-0.7340130E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0629351 magnetization 

  free energy =  -0.461543722818E+03  energy without entropy=  -0.461286192840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0940: real time    1.0942
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2828: real time    1.3001

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6419070E-05  (-0.6413394E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0629978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  0.6658

  free energy =  -0.461543729237E+03  energy without entropy=  -0.461286200726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8617: real time    0.8621
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9861: real time    1.0046

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1234048E-07  (-0.1113637E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0629978 magnetization 

  free energy =  -0.461543729225E+03  energy without entropy=  -0.461286199041E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.18726  -628.79891  -628.61628     0.04716     0.81709    -0.37640
  Hartree     6.21929     3.83901     3.92616     0.64585     0.34347    -0.53927
  E(xc)    -439.67132  -439.57461  -439.58724     0.03766     0.00934     0.00631
  Local      18.56924    25.09344    24.45976    -1.01231    -0.41661     1.26000
  n-local   377.57932   377.57932   377.57932     0.00000     0.00000     0.00000
  augment    17.16359    17.16359    17.16359     0.00000     0.00000     0.00000
  Kinetic   623.57229   621.33093   619.94000    -1.12631    -0.06956    -0.02459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.33366     8.72127     6.95381    -1.40796     0.68373     0.32605
  in kB       3.55876     2.73847     2.18349    -0.44210     0.21469     0.10238
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.65 kB
  Total+kin.     5.348       4.672       3.915      -0.387       0.051      -0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54372922 eV

  energy  without entropy=     -461.28619904  energy(sigma->0) =     -461.41496413
 
 d Force =-0.8132890E-01[-0.967E-01,-0.659E-01]  d Energy =-0.8131103E-01-0.179E-04
 d Force =-0.1526357E+00[-0.185E+00,-0.121E+00]  d Ewald  =-0.1526395E+00 0.386E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.543729  see above
  kinetic energy EKIN   =         8.479872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.47 K)
  nose potential ES     =        -8.547671
  nose kinetic   EPS    =         0.282542
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328987 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5832
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        804.96        797.85

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.986
     LOOP+:  cpu time    5.9826: real time    6.3635


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5045: real time    1.5048
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6798: real time    1.7218

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.7261961E-01  (-0.7125333E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632957 magnetization 

  free energy =  -0.461471109622E+03  energy without entropy=  -0.461213095252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0484: real time    1.0488
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2550

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5437759E-05  (-0.5432597E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0633577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  0.7585

  free energy =  -0.461471115060E+03  energy without entropy=  -0.461213095525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8509: real time    0.8510
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9748: real time    0.9889

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.5044967E-08  (-0.9441139E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0633577 magnetization 

  free energy =  -0.461471115055E+03  energy without entropy=  -0.461213098961E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.29538  -628.64273  -628.53109     0.07936     0.88862    -0.37907
  Hartree     6.17828     3.89106     3.97508     0.67168     0.39164    -0.56979
  E(xc)    -439.68454  -439.58689  -439.60619     0.03762     0.00916     0.00383
  Local      18.69794    24.91949    24.27889    -1.07329    -0.52995     1.28293
  n-local   377.66434   377.66434   377.66434     0.00000     0.00000     0.00000
  augment    17.16649    17.16649    17.16649     0.00000     0.00000     0.00000
  Kinetic   623.53361   621.40034   620.05577    -1.12636    -0.06703     0.02828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.34925     8.90061     7.09181    -1.41099     0.69244     0.36618
  in kB       3.56366     2.79479     2.22682    -0.44305     0.21743     0.11498
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.60 kB
  Total+kin.     5.263       4.646       3.879      -0.397       0.057      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47111506 eV

  energy  without entropy=     -461.21309896  energy(sigma->0) =     -461.34210701
 
 d Force =-0.7262423E-01[-0.871E-01,-0.581E-01]  d Energy =-0.7261417E-01-0.101E-04
 d Force =-0.1332572E+00[-0.163E+00,-0.103E+00]  d Ewald  =-0.1332611E+00 0.390E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.471115  see above
  kinetic energy EKIN   =         8.106499
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.86 K)
  nose potential ES     =        -8.195014
  nose kinetic   EPS    =         0.233024
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326606 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.6113
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        804.88        797.73

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.987
     LOOP+:  cpu time    5.8750: real time    6.2769


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5512: real time    1.5514
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7277: real time    1.7687

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6188572E-01  (-0.7208970E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0636146 magnetization 

  free energy =  -0.461409229336E+03  energy without entropy=  -0.461150698190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0694: real time    1.0697
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2767

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6058575E-05  (-0.6038208E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0636672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205

  free energy =  -0.461409235395E+03  energy without entropy=  -0.461150704469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8393: real time    0.8394
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9670: real time    0.9835

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1195303E-07  (-0.1025709E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0636672 magnetization 

  free energy =  -0.461409235383E+03  energy without entropy=  -0.461150703618E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.41222  -628.49797  -628.44886     0.11231     0.96094    -0.37704
  Hartree     6.13065     3.93902     4.02274     0.69539     0.43928    -0.59770
  E(xc)    -439.69493  -439.59802  -439.62031     0.03742     0.00875     0.00126
  Local      18.84717    24.75577    24.10768    -1.13207    -0.64781     1.29776
  n-local   377.72803   377.72803   377.72803     0.00000     0.00000     0.00000
  augment    17.16898    17.16898    17.16898     0.00000     0.00000     0.00000
  Kinetic   623.48329   621.46352   620.16389    -1.12386    -0.06264     0.08306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.33948     9.04783     7.21065    -1.41082     0.69852     0.40735
  in kB       3.56059     2.84101     2.26414    -0.44300     0.21934     0.12791
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.55 kB
  Total+kin.     5.181       4.623       3.848      -0.407       0.062       0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40923538 eV

  energy  without entropy=     -461.15070362  energy(sigma->0) =     -461.27996950
 
 d Force =-0.6188598E-01[-0.756E-01,-0.482E-01]  d Energy =-0.6187967E-01-0.631E-05
 d Force =-0.1101299E+00[-0.139E+00,-0.814E-01]  d Ewald  =-0.1101338E+00 0.390E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.409235  see above
  kinetic energy EKIN   =         7.787618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.96 K)
  nose potential ES     =        -7.880608
  nose kinetic   EPS    =         0.177724
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324501 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5769
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        803.71        797.85

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.988
     LOOP+:  cpu time    5.9521: real time    6.3248


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5295: real time    1.5297
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7047: real time    1.7468

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.4943906E-01  (-0.6742654E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0638707 magnetization 

  free energy =  -0.461359796338E+03  energy without entropy=  -0.461100718888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0827: real time    1.0829
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2784: real time    1.2959

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4989107E-05  (-0.4992317E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0639134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.7057

  free energy =  -0.461359801328E+03  energy without entropy=  -0.461100720258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.3785
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8221: real time    0.8224
       DOS:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9402: real time    1.2295

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.7563813E-08  (-0.8703520E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0639134 magnetization 

  free energy =  -0.461359801320E+03  energy without entropy=  -0.461100723034E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.53738  -628.36618  -628.37154     0.14551     1.03366    -0.37116
  Hartree     6.07737     3.98287     4.06800     0.71695     0.48602    -0.62303
  E(xc)    -439.70185  -439.60800  -439.62950     0.03706     0.00815    -0.00133
  Local      19.01599    24.60382    23.94902    -1.18873    -0.76907     1.30509
  n-local   377.78407   377.78407   377.78407     0.00000     0.00000     0.00000
  augment    17.17096    17.17096    17.17096     0.00000     0.00000     0.00000
  Kinetic   623.42017   621.51914   620.26356    -1.11873    -0.05660     0.13920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.31783     9.17519     7.32307    -1.40794     0.70216     0.44877
  in kB       3.55379     2.88101     2.29944    -0.44209     0.22048     0.14091
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.51 kB
  Total+kin.     5.106       4.606       3.826      -0.416       0.067       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35980132 eV

  energy  without entropy=     -461.10072303  energy(sigma->0) =     -461.23026218
 
 d Force =-0.4945121E-01[-0.625E-01,-0.364E-01]  d Energy =-0.4943406E-01-0.172E-04
 d Force =-0.8394382E-01[-0.111E+00,-0.565E-01]  d Ewald  =-0.8394714E-01 0.332E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.359801  see above
  kinetic energy EKIN   =         7.526828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.85 K)
  nose potential ES     =        -7.612329
  nose kinetic   EPS    =         0.122572
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322730 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5616
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        803.28        797.11

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.990
     LOOP+:  cpu time    6.0258: real time    6.7728


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5483: real time    1.5485
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7242: real time    1.7628

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3562793E-01  (-0.6559075E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0640526 magnetization 

  free energy =  -0.461324173394E+03  energy without entropy=  -0.461064512212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1081: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0710: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2719: real time    1.2901

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5448334E-05  (-0.5427178E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0640865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464

  free energy =  -0.461324178842E+03  energy without entropy=  -0.461064519093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3697: real time    0.3893
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.8504: real time    0.8506
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2693

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.9506493E-08  (-0.9640833E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0640865 magnetization 

  free energy =  -0.461324178852E+03  energy without entropy=  -0.461064518132E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.67036  -628.24859  -628.30077     0.17849     1.10639    -0.36226
  Hartree     6.01785     4.02155     4.11049     0.73641     0.53170    -0.64583
  E(xc)    -439.70481  -439.61649  -439.63408     0.03656     0.00742    -0.00397
  Local      19.20478    24.46598    23.80489    -1.24330    -0.89297     1.30542
  n-local   377.82733   377.82733   377.82733     0.00000     0.00000     0.00000
  augment    17.17235    17.17235    17.17235     0.00000     0.00000     0.00000
  Kinetic   623.34343   621.56664   620.35355    -1.11108    -0.04902     0.19652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.27906     9.27728     7.42226    -1.40293     0.70351     0.48988
  in kB       3.54162     2.91306     2.33059    -0.44052     0.22090     0.15382
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.55 kB
  total pressure  =      4.48 kB
  Total+kin.     5.038       4.594       3.811      -0.424       0.071       0.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32417885 eV

  energy  without entropy=     -461.06451813  energy(sigma->0) =     -461.19434849
 
 d Force =-0.3564680E-01[-0.482E-01,-0.231E-01]  d Energy =-0.3562247E-01-0.243E-04
 d Force =-0.5537349E-01[-0.819E-01,-0.288E-01]  d Ewald  =-0.5537657E-01 0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.324179  see above
  kinetic energy EKIN   =         7.326337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.63 K)
  nose potential ES     =        -7.396620
  nose kinetic   EPS    =         0.073132
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321331 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3792: real time    0.5736
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        802.54        796.91

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.992
     LOOP+:  cpu time    6.2373: real time    6.6110


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5379: real time    1.5381
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7133: real time    1.7520

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2089392E-01  (-0.6246311E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641592 magnetization 

  free energy =  -0.461303284923E+03  energy without entropy=  -0.461043005415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0834: real time    1.0841
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2930

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4829040E-05  (-0.4812266E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913

  free energy =  -0.461303289752E+03  energy without entropy=  -0.461043006895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8403: real time    0.8405
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9671: real time    0.9833

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1309490E-07  (-0.8382306E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641868 magnetization 

  free energy =  -0.461303289765E+03  energy without entropy=  -0.461043009576E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.81052  -628.14621  -628.23792     0.21078     1.17868    -0.35115
  Hartree     5.95286     4.05517     4.14938     0.75369     0.57593    -0.66619
  E(xc)    -439.70355  -439.62286  -439.63456     0.03592     0.00662    -0.00663
  Local      19.41247    24.34309    23.67729    -1.29573    -1.01840     1.29943
  n-local   377.85970   377.85970   377.85970     0.00000     0.00000     0.00000
  augment    17.17317    17.17317    17.17317     0.00000     0.00000     0.00000
  Kinetic   623.25241   621.60531   620.43368    -1.10084    -0.04012     0.25456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.22504     9.35588     7.50924    -1.39618     0.70271     0.53002
  in kB       3.52466     2.93774     2.35790    -0.43840     0.22065     0.16643
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.52 kB
  total pressure  =      4.46 kB
  Total+kin.     4.978       4.590       3.804      -0.431       0.074       0.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30328977 eV

  energy  without entropy=     -461.04300958  energy(sigma->0) =     -461.17314967
 
 d Force =-0.2088531E-01[-0.331E-01,-0.871E-02]  d Energy =-0.2088909E-01 0.378E-05
 d Force =-0.2507554E-01[-0.509E-01, 0.765E-03]  d Ewald  =-0.2507822E-01 0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2213


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.303290  see above
  kinetic energy EKIN   =         7.187298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.31 K)
  nose potential ES     =        -7.238433
  nose kinetic   EPS    =         0.034121
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320304 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5795
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        802.46        796.95

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.994
     LOOP+:  cpu time    5.9320: real time    6.3321


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4831: real time    1.4833
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6596: real time    1.6988

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.5500101E-02  (-0.6010331E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641941 magnetization 

  free energy =  -0.461297789651E+03  energy without entropy=  -0.461036848698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1150
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0688: real time    1.0691
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3881583E-05  (-0.3863401E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0642123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866

  free energy =  -0.461297793532E+03  energy without entropy=  -0.461036853073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8293: real time    0.8294
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9531: real time    0.9669

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2622983E-08  (-0.7295871E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0642123 magnetization 

  free energy =  -0.461297793535E+03  energy without entropy=  -0.461036852387E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.95710  -628.05980  -628.18407     0.24194     1.25008    -0.33863
  Hartree     5.88215     4.08304     4.18441     0.76882     0.61853    -0.68422
  E(xc)    -439.69807  -439.62642  -439.63151     0.03517     0.00579    -0.00930
  Local      19.63880    24.23658    23.56744    -1.34600    -1.14451     1.28773
  n-local   377.87672   377.87672   377.87672     0.00000     0.00000     0.00000
  augment    17.17338    17.17338    17.17338     0.00000     0.00000     0.00000
  Kinetic   623.14657   621.63516   620.50323    -1.08808    -0.03010     0.31316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.15096     9.40717     7.57811    -1.38817     0.69980     0.56874
  in kB       3.50140     2.95385     2.37952    -0.43588     0.21974     0.17858
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.49 kB
  total pressure  =      4.44 kB
  Total+kin.     4.924       4.591       3.803      -0.438       0.077       0.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29779353 eV

  energy  without entropy=     -461.03685239  energy(sigma->0) =     -461.16732296
 
 d Force =-0.5498224E-02[-0.174E-01, 0.644E-02]  d Energy =-0.5496230E-02-0.199E-05
 d Force = 0.6326219E-02[-0.191E-01, 0.318E-01]  d Ewald  = 0.6324036E-02 0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1970


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.297794  see above
  kinetic energy EKIN   =         7.110227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.91 K)
  nose potential ES     =        -7.141203
  nose kinetic   EPS    =         0.009057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319712 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3786: real time    0.5803
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        802.77        796.95

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
     LOOP+:  cpu time    5.8487: real time    6.2198


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1227
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5383: real time    1.5385
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7140: real time    1.7584

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1020211E-01  (-0.6351489E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0641509 magnetization 

  free energy =  -0.461307995647E+03  energy without entropy=  -0.461046350839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1328: real time    0.1483
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2980: real time    1.3119

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5453616E-05  (-0.5437761E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0641611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013

  free energy =  -0.461308001101E+03  energy without entropy=  -0.461046352796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8735: real time    0.8736
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0051: real time    1.0206

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2617708E-07  (-0.9500353E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0641611 magnetization 

  free energy =  -0.461308001127E+03  energy without entropy=  -0.461046355496E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.10922  -627.98995  -628.14002     0.27151     1.32012    -0.32549
  Hartree     5.80649     4.10539     4.21499     0.78171     0.65918    -0.70004
  E(xc)    -439.68859  -439.62655  -439.62550     0.03427     0.00490    -0.01194
  Local      19.88243    24.14673    23.47654    -1.39403    -1.27020     1.27102
  n-local   377.87863   377.87863   377.87863     0.00000     0.00000     0.00000
  augment    17.17298    17.17298    17.17298     0.00000     0.00000     0.00000
  Kinetic   623.02547   621.65601   620.56250    -1.07267    -0.01920     0.37193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.05670     9.43175     7.62862    -1.37921     0.69481     0.60549
  in kB       3.47180     2.96156     2.39538    -0.43307     0.21817     0.19012
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.48 kB
  total pressure  =      4.43 kB
  Total+kin.     4.876       4.598       3.809      -0.444       0.078       0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30800113 eV

  energy  without entropy=     -461.04635550  energy(sigma->0) =     -461.17717831
 
 d Force = 0.1020754E-01[-0.165E-02, 0.221E-01]  d Energy = 0.1020759E-01-0.529E-07
 d Force = 0.3822237E-01[ 0.129E-01, 0.635E-01]  d Ewald  = 0.3822056E-01 0.181E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2172


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.308001  see above
  kinetic energy EKIN   =         7.095253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.45 K)
  nose potential ES     =        -7.106833
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319566 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.6453
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        802.73        797.30

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.998
     LOOP+:  cpu time    6.0189: real time    6.4719


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1271
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5081: real time    1.5083
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6847: real time    1.7319

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2592801E-01  (-0.6341870E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640351 magnetization 

  free energy =  -0.461333929114E+03  energy without entropy=  -0.461071531103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6198: real time    0.6774
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7847: real time    1.8433

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4851966E-05  (-0.4848701E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606

  free energy =  -0.461333933966E+03  energy without entropy=  -0.461071538320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3517: real time    0.5150
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8619: real time    0.8621
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2418: real time    1.4060

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2790193E-07  (-0.8445622E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640323 magnetization 

  free energy =  -0.461333933994E+03  energy without entropy=  -0.461071537005E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26580  -627.93705  -628.10635     0.29905     1.38826    -0.31251
  Hartree     5.72588     4.12177     4.24112     0.79230     0.69776    -0.71376
  E(xc)    -439.67551  -439.62294  -439.61686     0.03322     0.00391    -0.01454
  Local      20.14247    24.07430    23.40495    -1.43961    -1.39461     1.24992
  n-local   377.86795   377.86795   377.86795     0.00000     0.00000     0.00000
  augment    17.17194    17.17194    17.17194     0.00000     0.00000     0.00000
  Kinetic   622.88896   621.66835   620.61113    -1.05466    -0.00761     0.43068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.94438     9.43283     7.66239    -1.36970     0.68771     0.63980
  in kB       3.43653     2.96191     2.40599    -0.43008     0.21594     0.20090
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.49 kB
  total pressure  =      4.42 kB
  Total+kin.     4.835       4.612       3.821      -0.451       0.079       0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33393399 eV

  energy  without entropy=     -461.07153700  energy(sigma->0) =     -461.20273550
 
 d Force = 0.2591287E-01[ 0.140E-01, 0.378E-01]  d Energy = 0.2593287E-01-0.200E-04
 d Force = 0.7001451E-01[ 0.446E-01, 0.955E-01]  d Ewald  = 0.7001273E-01 0.178E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.333934  see above
  kinetic energy EKIN   =         7.142233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.91 K)
  nose potential ES     =        -7.135694
  nose kinetic   EPS    =         0.007505
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319890 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.6639
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        802.58        797.15

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.000
     LOOP+:  cpu time    6.9951: real time    7.8444


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1236
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4062: real time    1.4065
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5829: real time    1.6268

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.4129785E-01  (-0.6509744E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638384 magnetization 

  free energy =  -0.461375231812E+03  energy without entropy=  -0.461112036449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2475: real time    0.2949
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0840: real time    1.0842
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4250: real time    1.4722

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3372014E-05  (-0.3350164E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166

  free energy =  -0.461375235184E+03  energy without entropy=  -0.461112037950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3023: real time    0.3214
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8110: real time    0.8112
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1416: real time    1.1634

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.1463332E-07  (-0.6520377E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638294 magnetization 

  free energy =  -0.461375235199E+03  energy without entropy=  -0.461112039592E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3345
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.42564  -627.90131  -628.08334     0.32408     1.45396    -0.30047
  Hartree     5.64127     4.13253     4.26232     0.80045     0.73388    -0.72548
  E(xc)    -439.65930  -439.61567  -439.60572     0.03202     0.00275    -0.01707
  Local      20.41693    24.01919    23.35313    -1.48254    -1.51654     1.22521
  n-local   377.83681   377.83681   377.83681     0.00000     0.00000     0.00000
  augment    17.17031    17.17031    17.17031     0.00000     0.00000     0.00000
  Kinetic   622.73701   621.67232   620.64996    -1.03390     0.00443     0.48898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.80589     9.40270     7.67197    -1.35989     0.67847     0.67118
  in kB       3.39305     2.95244     2.40900    -0.42700     0.21304     0.21075
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.50 kB
  total pressure  =      4.42 kB
  Total+kin.     4.799       4.631       3.838      -0.457       0.079       0.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37523520 eV

  energy  without entropy=     -461.11203959  energy(sigma->0) =     -461.24363740
 
 d Force = 0.4128923E-01[ 0.292E-01, 0.534E-01]  d Energy = 0.4130120E-01-0.120E-04
 d Force = 0.1011074E+00[ 0.752E-01, 0.127E+00]  d Ewald  = 0.1011058E+00 0.161E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.375235  see above
  kinetic energy EKIN   =         7.250768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.28 K)
  nose potential ES     =        -7.226624
  nose kinetic   EPS    =         0.030443
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320649 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5756
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        802.38        796.52

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.002
     LOOP+:  cpu time    6.2873: real time    6.7594


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5088: real time    1.5090
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6845: real time    1.7230

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.5604513E-01  (-0.6465904E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0635748 magnetization 

  free energy =  -0.461431280313E+03  energy without entropy=  -0.461167236857E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1064: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0718: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2712: real time    1.2865

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5682567E-05  (-0.5657069E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0635547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569

  free energy =  -0.461431285995E+03  energy without entropy=  -0.461167244926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8631: real time    0.8633
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9901: real time    1.0089

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4538424E-07  (-0.9467566E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0635547 magnetization 

  free energy =  -0.461431286041E+03  energy without entropy=  -0.461167243781E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.58731  -627.88280  -628.07107     0.34611     1.51661    -0.29018
  Hartree     5.55284     4.13731     4.27902     0.80601     0.76737    -0.73527
  E(xc)    -439.64039  -439.60522  -439.59199     0.03071     0.00141    -0.01954
  Local      20.70431    23.98184    23.32041    -1.52248    -1.63496     1.19754
  n-local   377.79529   377.79529   377.79529     0.00000     0.00000     0.00000
  augment    17.16809    17.16809    17.16809     0.00000     0.00000     0.00000
  Kinetic   622.56993   621.66877   620.67914    -1.01035     0.01666     0.54653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.65126     9.35179     7.66739    -1.35001     0.66709     0.69908
  in kB       3.34449     2.93646     2.40756    -0.42390     0.20947     0.21951
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.53 kB
  total pressure  =      4.43 kB
  Total+kin.     4.769       4.657       3.862      -0.464       0.077       0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43128604 eV

  energy  without entropy=     -461.16724378  energy(sigma->0) =     -461.29926491
 
 d Force = 0.5603076E-01[ 0.436E-01, 0.685E-01]  d Energy = 0.5605084E-01-0.201E-04
 d Force = 0.1308887E+00[ 0.104E+00, 0.157E+00]  d Ewald  = 0.1308875E+00 0.124E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.431286  see above
  kinetic energy EKIN   =         7.420146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.54 K)
  nose potential ES     =        -7.376942
  nose kinetic   EPS    =         0.066247
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321836 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3774: real time    0.5521
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        802.70        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.004
     LOOP+:  cpu time    5.9266: real time    6.2727


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5041: real time    1.5044
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6801: real time    1.7188

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.6981704E-01  (-0.6173500E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0632434 magnetization 

  free energy =  -0.461501103039E+03  energy without entropy=  -0.461236167208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0579: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4737040E-05  (-0.4704869E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0632135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994

  free energy =  -0.461501107776E+03  energy without entropy=  -0.461236169688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1150: real time    0.1981
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8676: real time    0.8683
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0106: real time    1.0960

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3296964E-07  (-0.8147110E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0632135 magnetization 

  free energy =  -0.461501107809E+03  energy without entropy=  -0.461236171895E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0691: real time    0.0691
    FORLOC:  cpu time    0.2127: real time    0.2127
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.74919  -627.88141  -628.06933     0.36463     1.57555    -0.28244
  Hartree     5.46154     4.13665     4.29087     0.80878     0.79783    -0.74325
  E(xc)    -439.61911  -439.59233  -439.57545     0.02930    -0.00007    -0.02195
  Local      21.00207    23.96171    23.30651    -1.55913    -1.74854     1.16778
  n-local   377.74170   377.74170   377.74170     0.00000     0.00000     0.00000
  augment    17.16534    17.16534    17.16534     0.00000     0.00000     0.00000
  Kinetic   622.38824   621.65808   620.69996    -0.98379     0.02873     0.60281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.47911     9.27825     7.64811    -1.34021     0.65350     0.72296
  in kB       3.29044     2.91336     2.40150    -0.42083     0.20520     0.22701
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.58 kB
  total pressure  =      4.44 kB
  Total+kin.     4.746       4.691       3.894      -0.471       0.075       0.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50110781 eV

  energy  without entropy=     -461.23617190  energy(sigma->0) =     -461.36863985
 
 d Force = 0.6982025E-01[ 0.569E-01, 0.828E-01]  d Energy = 0.6982177E-01-0.152E-05
 d Force = 0.1587463E+00[ 0.131E+00, 0.186E+00]  d Ewald  = 0.1587451E+00 0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.501108  see above
  kinetic energy EKIN   =         7.649154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.66 K)
  nose potential ES     =        -7.582464
  nose kinetic   EPS    =         0.111025
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323393 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.5776
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.71        796.33

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.006
     LOOP+:  cpu time    5.9361: real time    6.3701


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1281
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4294: real time    1.4297
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6054: real time    1.6542

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.8231007E-01  (-0.5748972E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628490 magnetization 

  free energy =  -0.461583417849E+03  energy without entropy=  -0.461317542559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1481
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0848: real time    1.0850
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.3271

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3395219E-05  (-0.3373540E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712

  free energy =  -0.461583421244E+03  energy without entropy=  -0.461317547262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8001: real time    0.8003
       DOS:  cpu time    0.0021: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9306: real time    0.9445

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.2510524E-07  (-0.6388906E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628096 magnetization 

  free energy =  -0.461583421269E+03  energy without entropy=  -0.461317546782E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.90942  -627.89688  -628.07768     0.37908     1.63009    -0.27808
  Hartree     5.36812     4.13042     4.29826     0.80863     0.82503    -0.74954
  E(xc)    -439.59564  -439.57780  -439.55597     0.02781    -0.00164    -0.02429
  Local      21.30743    23.95878    23.31033    -1.59201    -1.85617     1.13677
  n-local   377.67830   377.67830   377.67830     0.00000     0.00000     0.00000
  augment    17.16208    17.16208    17.16208     0.00000     0.00000     0.00000
  Kinetic   622.19306   621.64125   620.71295    -0.95425     0.04037     0.65742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29244     9.18466     7.61677    -1.33074     0.63768     0.74228
  in kB       3.23182     2.88398     2.39166    -0.41785     0.20023     0.23308
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.63 kB
  total pressure  =      4.47 kB
  Total+kin.     4.731       4.732       3.933      -0.478       0.071       0.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58342127 eV

  energy  without entropy=     -461.31754678  energy(sigma->0) =     -461.45048403
 
 d Force = 0.8231279E-01[ 0.688E-01, 0.958E-01]  d Energy = 0.8231346E-01-0.667E-06
 d Force = 0.1840445E+00[ 0.155E+00, 0.213E+00]  d Ewald  = 0.1840434E+00 0.107E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.583421  see above
  kinetic energy EKIN   =         7.935777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.56 K)
  nose potential ES     =        -7.837532
  nose kinetic   EPS    =         0.159877
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325299 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5739
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        803.59        796.48

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.008
     LOOP+:  cpu time    5.7896: real time    6.2214


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4995: real time    1.4997
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6754: real time    1.7157

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.9317473E-01  (-0.5942915E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0623971 magnetization 

  free energy =  -0.461676595972E+03  energy without entropy=  -0.461409742371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0825: real time    1.0827
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2756: real time    1.2894

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5264515E-05  (-0.5237989E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0623487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6170

  free energy =  -0.461676601236E+03  energy without entropy=  -0.461409747468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1268
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0156: real time    1.0158
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1392: real time    1.1715

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6094569E-07  (-0.1064880E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0623487 magnetization 

  free energy =  -0.461676601297E+03  energy without entropy=  -0.461409748792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.06591  -627.92877  -628.09540     0.38888     1.67945    -0.27793
  Hartree     5.27353     4.11915     4.30122     0.80531     0.84856    -0.75425
  E(xc)    -439.57008  -439.56215  -439.53375     0.02622    -0.00322    -0.02653
  Local      21.61717    23.97214    23.33080    -1.62060    -1.95641     1.10546
  n-local   377.60013   377.60013   377.60013     0.00000     0.00000     0.00000
  augment    17.15836    17.15836    17.15836     0.00000     0.00000     0.00000
  Kinetic   621.98551   621.61918   620.71939    -0.92161     0.05124     0.70973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08720     9.06654     7.56925    -1.32180     0.61962     0.75647
  in kB       3.16738     2.84689     2.37674    -0.41504     0.19456     0.23753
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.49 kB
  Total+kin.     4.721       4.778       3.978      -0.486       0.067       0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67660130 eV

  energy  without entropy=     -461.40974879  energy(sigma->0) =     -461.54317504
 
 d Force = 0.9317793E-01[ 0.789E-01, 0.107E+00]  d Energy = 0.9318003E-01-0.210E-05
 d Force = 0.2061040E+00[ 0.176E+00, 0.236E+00]  d Ewald  = 0.2061024E+00 0.157E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1935


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.676601  see above
  kinetic energy EKIN   =         8.276847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.16 K)
  nose potential ES     =        -8.135068
  nose kinetic   EPS    =         0.207307
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327515 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5695
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        802.77        796.68

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.009
     LOOP+:  cpu time    6.1287: real time    6.5974


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5520: real time    1.5523
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7277: real time    1.7695

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1020603E+00  (-0.6567054E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618938 magnetization 

  free energy =  -0.461778661498E+03  energy without entropy=  -0.461510795229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1706: real time    0.2377
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0733: real time    1.0739
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3363: real time    1.4048

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6252817E-05  (-0.6227726E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015

  free energy =  -0.461778667751E+03  energy without entropy=  -0.461510804398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2300: real time    0.3559
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8956: real time    0.8958
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1541: real time    1.2803

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.7313520E-07  (-0.9381789E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618391 magnetization 

  free energy =  -0.461778667824E+03  energy without entropy=  -0.461510803526E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.21637  -627.97644  -628.12152     0.39344     1.72283    -0.28286
  Hartree     5.17892     4.10305     4.30038     0.79859     0.86813    -0.75765
  E(xc)    -439.54252  -439.54551  -439.50935     0.02450    -0.00474    -0.02863
  Local      21.92750    24.00082    23.36622    -1.64422    -2.04793     1.07487
  n-local   377.51015   377.51015   377.51015     0.00000     0.00000     0.00000
  augment    17.15424    17.15424    17.15424     0.00000     0.00000     0.00000
  Kinetic   621.76741   621.59352   620.71994    -0.88600     0.06097     0.75922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86784     8.92836     7.50858    -1.31370     0.59927     0.76495
  in kB       3.09850     2.80350     2.35769    -0.41250     0.18817     0.24020
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.53 kB
  Total+kin.     4.717       4.830       4.029      -0.494       0.061       0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.77866782 eV

  energy  without entropy=     -461.51080353  energy(sigma->0) =     -461.64473568
 
 d Force = 0.1020465E+00[ 0.869E-01, 0.117E+00]  d Energy = 0.1020665E+00-0.200E-04
 d Force = 0.2242452E+00[ 0.192E+00, 0.256E+00]  d Ewald  = 0.2242429E+00 0.222E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.778668  see above
  kinetic energy EKIN   =         8.667567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.30 K)
  nose potential ES     =        -8.466646
  nose kinetic   EPS    =         0.247737
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330011 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3779: real time    0.5792
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        802.70        797.42

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    6.2597: real time    7.0731


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5619: real time    1.5621
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7395: real time    1.7737

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1085809E+00  (-0.7067612E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0613571 magnetization 

  free energy =  -0.461887248642E+03  energy without entropy=  -0.461618347415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1122: real time    0.1583
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0374: real time    1.0376
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2422: real time    1.2909

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7320115E-05  (-0.7255541E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0612971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5996
  0.5996

  free energy =  -0.461887255962E+03  energy without entropy=  -0.461618354838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1066: real time    0.1258
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9071: real time    0.9073
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0421: real time    1.0619

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4843787E-07  (-0.1327494E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0612971 magnetization 

  free energy =  -0.461887256010E+03  energy without entropy=  -0.461618355329E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0670
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.35829  -628.03907  -628.15476     0.39212     1.75935    -0.29369
  Hartree     5.08535     4.08287     4.29583     0.78817     0.88328    -0.75977
  E(xc)    -439.51311  -439.52751  -439.48370     0.02259    -0.00618    -0.03057
  Local      22.23450    24.04319    23.41509    -1.66219    -2.12907     1.04598
  n-local   377.42133   377.42133   377.42133     0.00000     0.00000     0.00000
  augment    17.14985    17.14985    17.14985     0.00000     0.00000     0.00000
  Kinetic   621.54089   621.56570   620.71621    -0.84730     0.06912     0.80508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64902     8.78487     7.44834    -1.30662     0.57649     0.76703
  in kB       3.02979     2.75844     2.33878    -0.41028     0.18102     0.24085
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.57 kB
  Total+kin.     4.723       4.891       4.090      -0.503       0.054       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.88725601 eV

  energy  without entropy=     -461.61835533  energy(sigma->0) =     -461.75280567
 
 d Force = 0.1085897E+00[ 0.925E-01, 0.125E+00]  d Energy = 0.1085882E+00 0.152E-05
 d Force = 0.2378007E+00[ 0.204E+00, 0.272E+00]  d Ewald  = 0.2377976E+00 0.313E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.887256  see above
  kinetic energy EKIN   =         9.101077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.77 K)
  nose potential ES     =        -8.822619
  nose kinetic   EPS    =         0.276099
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332699 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5714
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        802.70        797.19

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
     LOOP+:  cpu time    6.0168: real time    6.4109


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5671: real time    1.5672
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7430: real time    1.7819

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1125392E+00  (-0.6746582E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0607985 magnetization 

  free energy =  -0.461999795150E+03  energy without entropy=  -0.461729842764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0823: real time    1.0827
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2781: real time    1.2954

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5405073E-05  (-0.5370833E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0607272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6413
  0.6413

  free energy =  -0.461999800555E+03  energy without entropy=  -0.461729849875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1215
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9509: real time    0.9511
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0848: real time    1.1015

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5940865E-07  (-0.9061060E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0607272 magnetization 

  free energy =  -0.461999800614E+03  energy without entropy=  -0.461729849268E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.48902  -628.11564  -628.19359     0.38427     1.78810    -0.31126
  Hartree     4.99449     4.05873     4.28856     0.77384     0.89371    -0.76086
  E(xc)    -439.48233  -439.50766  -439.45798     0.02049    -0.00755    -0.03231
  Local      22.53320    24.09792    23.47485    -1.67371    -2.19835     1.01980
  n-local   377.33100   377.33100   377.33100     0.00000     0.00000     0.00000
  augment    17.14521    17.14521    17.14521     0.00000     0.00000     0.00000
  Kinetic   621.30871   621.53731   620.70903    -0.80572     0.07529     0.84677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42977     8.63538     7.38560    -1.30084     0.55120     0.76214
  in kB       2.96094     2.71150     2.31907    -0.40846     0.17308     0.23931
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.62 kB
  Total+kin.     4.737       4.958       4.157      -0.512       0.046       0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.99980061 eV

  energy  without entropy=     -461.72984927  energy(sigma->0) =     -461.86482494
 
 d Force = 0.1125265E+00[ 0.954E-01, 0.130E+00]  d Energy = 0.1125446E+00-0.181E-04
 d Force = 0.2461263E+00[ 0.210E+00, 0.282E+00]  d Ewald  = 0.2461222E+00 0.407E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.999801  see above
  kinetic energy EKIN   =         9.568042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.27 K)
  nose potential ES     =        -9.192283
  nose kinetic   EPS    =         0.288470
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335571 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5785
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        803.05        797.81

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.012
     LOOP+:  cpu time    6.0950: real time    6.4758


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1198
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5613: real time    1.5616
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7377: real time    1.7763

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1135688E+00  (-0.7367596E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0602175 magnetization 

  free energy =  -0.462113369308E+03  energy without entropy=  -0.461842366094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2821: real time    0.3864
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4459: real time    1.5511

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7409368E-05  (-0.7351755E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.462113376718E+03  energy without entropy=  -0.461842374592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3586: real time    0.4640
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9305: real time    0.9307
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.3172: real time    1.4245

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6772916E-07  (-0.1424593E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601433 magnetization 

  free energy =  -0.462113376785E+03  energy without entropy=  -0.461842375113E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.60579  -628.20492  -628.23621     0.36926     1.80820    -0.33632
  Hartree     4.90733     4.03162     4.27876     0.75530     0.89899    -0.76100
  E(xc)    -439.45089  -439.48556  -439.43317     0.01820    -0.00886    -0.03382
  Local      22.81930    24.16271    23.54344    -1.67801    -2.25407     0.99731
  n-local   377.23010   377.23010   377.23010     0.00000     0.00000     0.00000
  augment    17.14046    17.14046    17.14046     0.00000     0.00000     0.00000
  Kinetic   621.07372   621.50991   620.70003    -0.76119     0.07891     0.88341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20275     8.47283     7.31192    -1.29644     0.52316     0.74957
  in kB       2.88966     2.66046     2.29594    -0.40708     0.16427     0.23536
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.67 kB
  Total+kin.     4.755       5.028       4.226      -0.521       0.037       0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.11337679 eV

  energy  without entropy=     -461.84237511  energy(sigma->0) =     -461.97787595
 
 d Force = 0.1135602E+00[ 0.954E-01, 0.132E+00]  d Energy = 0.1135762E+00-0.159E-04
 d Force = 0.2486600E+00[ 0.210E+00, 0.287E+00]  d Ewald  = 0.2486546E+00 0.544E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.113377  see above
  kinetic energy EKIN   =        10.056268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.44 K)
  nose potential ES     =        -9.564111
  nose kinetic   EPS    =         0.282672
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338549 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5917
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        803.40        797.93

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.012
     LOOP+:  cpu time    6.5330: real time    7.1470


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5631: real time    1.5633
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7396: real time    1.7785

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1114251E+00  (-0.7387965E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596379 magnetization 

  free energy =  -0.462224801837E+03  energy without entropy=  -0.461952761299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0593: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9327254E-05  (-0.9295019E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0595654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925

  free energy =  -0.462224811164E+03  energy without entropy=  -0.461952772847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1848
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9310: real time    0.9312
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0473: real time    1.1459

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1083622E-06  (-0.1455597E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0595654 magnetization 

  free energy =  -0.462224811272E+03  energy without entropy=  -0.461952772784E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.70584  -628.30546  -628.28057     0.34648     1.81874    -0.36958
  Hartree     4.82584     4.00198     4.26742     0.73234     0.89877    -0.76045
  E(xc)    -439.41975  -439.46133  -439.40989     0.01572    -0.01009    -0.03505
  Local      23.08716    24.23563    23.61775    -1.67431    -2.29459     0.97950
  n-local   377.13168   377.13168   377.13168     0.00000     0.00000     0.00000
  augment    17.13579    17.13579    17.13579     0.00000     0.00000     0.00000
  Kinetic   620.83967   621.48537   620.69069    -0.71394     0.07948     0.91446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98307     8.31218     7.24138    -1.29372     0.49231     0.72889
  in kB       2.82068     2.61002     2.27379    -0.40623     0.15458     0.22887
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.73 kB
  Total+kin.     4.778       5.101       4.300      -0.531       0.027       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.22481127 eV

  energy  without entropy=     -461.95277278  energy(sigma->0) =     -462.08879203
 
 d Force = 0.1114602E+00[ 0.922E-01, 0.131E+00]  d Energy = 0.1114345E+00 0.258E-04
 d Force = 0.2449577E+00[ 0.204E+00, 0.285E+00]  d Ewald  = 0.2449505E+00 0.722E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.224811  see above
  kinetic energy EKIN   =        10.550603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.80 K)
  nose potential ES     =        -9.926057
  nose kinetic   EPS    =         0.258745
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341520 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.5568
    FEWALD:  cpu time    0.0231: real time    0.0242

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        803.67        797.70

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    6.0494: real time    6.5998


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1176
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5795: real time    1.5799
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7562: real time    1.7929

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1060814E+00  (-0.7761790E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590856 magnetization 

  free energy =  -0.462330892602E+03  energy without entropy=  -0.462057843474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1319: real time    0.1468
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0578: real time    1.0580
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2837: real time    1.3009

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8324524E-05  (-0.8268391E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714

  free energy =  -0.462330900926E+03  energy without entropy=  -0.462057854967E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1148: real time    0.1390
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9440: real time    0.9442
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0869: real time    1.1104

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7572544E-07  (-0.1526460E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590080 magnetization 

  free energy =  -0.462330901002E+03  energy without entropy=  -0.462057854226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0698: real time    0.0698
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2925: real time    0.2927
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.78651  -628.41564  -628.32447     0.31540     1.81888    -0.41159
  Hartree     4.75107     3.97098     4.25493     0.70473     0.89267    -0.75930
  E(xc)    -439.39001  -439.43576  -439.38835     0.01304    -0.01118    -0.03593
  Local      23.33214    24.31410    23.69497    -1.66188    -2.31825     0.96726
  n-local   377.03983   377.03983   377.03983     0.00000     0.00000     0.00000
  augment    17.13131    17.13131    17.13131     0.00000     0.00000     0.00000
  Kinetic   620.61022   621.46468   620.68326    -0.66401     0.07646     0.93899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77657     8.15801     7.17999    -1.29272     0.45858     0.69943
  in kB       2.75584     2.56161     2.25451    -0.40591     0.14400     0.21962
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.79 kB
  Total+kin.     4.807       5.174       4.375      -0.541       0.016       0.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.33090100 eV

  energy  without entropy=     -462.05785423  energy(sigma->0) =     -462.19437761
 
 d Force = 0.1061081E+00[ 0.857E-01, 0.127E+00]  d Energy = 0.1060897E+00 0.183E-04
 d Force = 0.2347624E+00[ 0.192E+00, 0.278E+00]  d Ewald  = 0.2347533E+00 0.913E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.330901  see above
  kinetic energy EKIN   =        11.033184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.80 K)
  nose potential ES     =       -10.265926
  nose kinetic   EPS    =         0.219196
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344447 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5668
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        803.44        797.42

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    6.1234: real time    6.5962


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1233
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5431: real time    1.5433
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7202: real time    1.7643

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.9750803E-01  (-0.8433094E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0585632 magnetization 

  free energy =  -0.462428408961E+03  energy without entropy=  -0.462154395290E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1232
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0619: real time    1.0625
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2789

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7508878E-05  (-0.7480184E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0584847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355

  free energy =  -0.462428416469E+03  energy without entropy=  -0.462154405847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1092: real time    0.1282
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9628: real time    0.9630
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1002: real time    1.1212

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9505629E-07  (-0.1277036E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0584847 magnetization 

  free energy =  -0.462428416565E+03  energy without entropy=  -0.462154406268E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2941: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.84539  -628.53370  -628.36556     0.27556     1.80790    -0.46279
  Hartree     4.68519     3.93870     4.24274     0.67239     0.88038    -0.75781
  E(xc)    -439.36269  -439.41015  -439.36851     0.01023    -0.01207    -0.03647
  Local      23.54852    24.39667    23.77106    -1.63997    -2.32361     0.96137
  n-local   376.94739   376.94739   376.94739     0.00000     0.00000     0.00000
  augment    17.12715    17.12715    17.12715     0.00000     0.00000     0.00000
  Kinetic   620.38940   621.44881   620.67946    -0.61182     0.06962     0.95676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.57807     8.00337     7.12224    -1.29362     0.42222     0.66106
  in kB       2.69351     2.51305     2.23638    -0.40620     0.13258     0.20757
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      4.84 kB
  Total+kin.     4.834       5.241       4.448      -0.550       0.004       0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.42841656 eV

  energy  without entropy=     -462.15440627  energy(sigma->0) =     -462.29141142
 
 d Force = 0.9752890E-01[ 0.761E-01, 0.119E+00]  d Energy = 0.9751556E-01 0.133E-04
 d Force = 0.2180493E+00[ 0.173E+00, 0.263E+00]  d Ewald  = 0.2180381E+00 0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.428417  see above
  kinetic energy EKIN   =        11.484119
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.81 K)
  nose potential ES     =       -10.571819
  nose kinetic   EPS    =         0.168898
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347218 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.5540
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.44        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time    6.1055: real time    6.4832


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5645: real time    1.5647
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7406: real time    1.7828

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.8587854E-01  (-0.1011124E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0580877 magnetization 

  free energy =  -0.462514295009E+03  energy without entropy=  -0.462239377531E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5136: real time    0.6644
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6785: real time    1.8302

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8479577E-05  (-0.8421791E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0580115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106

  free energy =  -0.462514303489E+03  energy without entropy=  -0.462239390287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2439: real time    0.2725
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9391: real time    0.9393
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2113: real time    1.2400

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7530753E-07  (-0.1567383E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0580115 magnetization 

  free energy =  -0.462514303564E+03  energy without entropy=  -0.462239389051E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2941
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.88047  -628.65775  -628.40150     0.22664     1.78519    -0.52340
  Hartree     4.62871     3.90699     4.23075     0.63534     0.86173    -0.75621
  E(xc)    -439.33869  -439.38593  -439.35054     0.00738    -0.01270    -0.03667
  Local      23.73267    24.47997    23.84360    -1.60814    -2.30949     0.96259
  n-local   376.85588   376.85588   376.85588     0.00000     0.00000     0.00000
  augment    17.12339    17.12339    17.12339     0.00000     0.00000     0.00000
  Kinetic   620.18091   621.43850   620.68148    -0.55760     0.05859     0.96703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39092     7.84957     7.07157    -1.29637     0.38332     0.61335
  in kB       2.63474     2.46476     2.22047    -0.40706     0.12036     0.19259
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.45 kB
  total pressure  =      4.89 kB
  Total+kin.     4.858       5.296       4.515      -0.559      -0.009       0.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.51430356 eV

  energy  without entropy=     -462.23938905  energy(sigma->0) =     -462.37684631
 
 d Force = 0.8589597E-01[ 0.635E-01, 0.108E+00]  d Energy = 0.8588700E-01 0.897E-05
 d Force = 0.1950903E+00[ 0.148E+00, 0.242E+00]  d Ewald  = 0.1950768E+00 0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1972


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.514304  see above
  kinetic energy EKIN   =        11.882611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.19 K)
  nose potential ES     =       -10.832620
  nose kinetic   EPS    =         0.114604
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349709 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.5632
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        802.46        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time    6.9873: real time    7.5210


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1242
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5833: real time    1.5835
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7596: real time    1.8034

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7145841E-01  (-0.1203009E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0576717 magnetization 

  free energy =  -0.462585761900E+03  energy without entropy=  -0.462310020720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1179: real time    0.1371
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2722: real time    1.2926

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1020125E-04  (-0.1015070E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0576062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6034
  0.6034

  free energy =  -0.462585772101E+03  energy without entropy=  -0.462310028721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2193: real time    0.2339
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9638: real time    0.9640
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2115: real time    1.2273

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7438030E-07  (-0.1770931E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0576062 magnetization 

  free energy =  -0.462585772176E+03  energy without entropy=  -0.462310031531E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.89027  -628.78589  -628.43002     0.16849     1.75035    -0.59340
  Hartree     4.58368     3.87568     4.22070     0.59355     0.83669    -0.75466
  E(xc)    -439.31863  -439.36409  -439.33492     0.00465    -0.01305    -0.03654
  Local      23.87963    24.56278    23.90845    -1.56576    -2.27515     0.97124
  n-local   376.78209   376.78209   376.78209     0.00000     0.00000     0.00000
  augment    17.12019    17.12019    17.12019     0.00000     0.00000     0.00000
  Kinetic   619.98899   621.43439   620.69089    -0.50202     0.04337     0.96980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23418     7.71366     7.04589    -1.30109     0.34221     0.55645
  in kB       2.58553     2.42209     2.21240    -0.40854     0.10746     0.17473
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.53 kB
  total pressure  =      4.93 kB
  Total+kin.     4.881       5.341       4.578      -0.568      -0.022       0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.58577218 eV

  energy  without entropy=     -462.31003153  energy(sigma->0) =     -462.44790185
 
 d Force = 0.7148677E-01[ 0.483E-01, 0.947E-01]  d Energy = 0.7146861E-01 0.182E-04
 d Force = 0.1664771E+00[ 0.118E+00, 0.215E+00]  d Ewald  = 0.1664619E+00 0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2206


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.585772  see above
  kinetic energy EKIN   =        12.208456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  379.31 K)
  nose potential ES     =       -11.038512
  nose kinetic   EPS    =         0.064059
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351769 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.6264
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        802.42        797.58

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time    6.2418: real time    6.7003


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1425
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5638: real time    1.5640
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7408: real time    1.8020

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5487268E-01  (-0.1399658E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0573278 magnetization 

  free energy =  -0.462640644785E+03  energy without entropy=  -0.462364168955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1809: real time    0.5064
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0491: real time    1.0493
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3239: real time    1.6505

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1261309E-04  (-0.1256835E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0572712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.462640657398E+03  energy without entropy=  -0.462364184768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9729: real time    0.9731
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1067: real time    1.1238

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1246913E-06  (-0.2093716E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0572712 magnetization 

  free energy =  -0.462640657523E+03  energy without entropy=  -0.462364182925E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.87401  -628.91623  -628.44906     0.10117     1.70321    -0.67251
  Hartree     4.55021     3.84663     4.21211     0.54723     0.80523    -0.75326
  E(xc)    -439.30303  -439.34525  -439.32225     0.00213    -0.01306    -0.03605
  Local      23.98715    24.64187    23.96402    -1.51273    -2.21994     0.98756
  n-local   376.72327   376.72327   376.72327     0.00000     0.00000     0.00000
  augment    17.11751    17.11751    17.11751     0.00000     0.00000     0.00000
  Kinetic   619.81675   621.43664   620.70915    -0.44555     0.02395     0.96461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10635     7.59294     7.04326    -1.30775     0.29938     0.49035
  in kB       2.54539     2.38418     2.21158    -0.41063     0.09401     0.15397
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.59 kB
  total pressure  =      4.97 kB
  Total+kin.     4.898       5.369       4.633      -0.575      -0.036       0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.64065752 eV

  energy  without entropy=     -462.36418293  energy(sigma->0) =     -462.50242022
 
 d Force = 0.5489166E-01[ 0.312E-01, 0.786E-01]  d Energy = 0.5488535E-01 0.632E-05
 d Force = 0.1331369E+00[ 0.835E-01, 0.183E+00]  d Ewald  = 0.1331200E+00 0.169E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2259


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.640658  see above
  kinetic energy EKIN   =        12.443996
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.63 K)
  nose potential ES     =       -11.181467
  nose kinetic   EPS    =         0.024834
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353294 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.6295
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.46        797.11

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
     LOOP+:  cpu time    6.1711: real time    6.9592


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4989: real time    1.4991
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6755: real time    1.7147

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.3664702E-01  (-0.1267632E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0570585 magnetization 

  free energy =  -0.462677304414E+03  energy without entropy=  -0.462400203930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2287: real time    0.2593
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0474: real time    1.0477
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3700: real time    1.4020

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6787204E-05  (-0.6755025E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0570168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7072
  0.7072

  free energy =  -0.462677311201E+03  energy without entropy=  -0.462400209057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0742: real time    1.0744
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2035: real time    1.2193

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6078426E-07  (-0.1456367E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0570168 magnetization 

  free energy =  -0.462677311262E+03  energy without entropy=  -0.462400211536E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.83167  -629.04702  -628.45687     0.02492     1.64385    -0.76018
  Hartree     4.52980     3.81877     4.20686     0.49660     0.76754    -0.75215
  E(xc)    -439.29210  -439.32995  -439.31267    -0.00020    -0.01275    -0.03522
  Local      24.05218    24.71738    24.00670    -1.44882    -2.14393     1.01134
  n-local   376.67683   376.67683   376.67683     0.00000     0.00000     0.00000
  augment    17.11549    17.11549    17.11549     0.00000     0.00000     0.00000
  Kinetic   619.66755   621.44508   620.73692    -0.38909     0.00087     0.95197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.00659     7.48509     7.06178    -1.31659     0.25559     0.41577
  in kB       2.51407     2.35031     2.21739    -0.41341     0.08025     0.13055
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.63 kB
  total pressure  =      4.99 kB
  Total+kin.     4.906       5.376       4.676      -0.581      -0.050       0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.67731126 eV

  energy  without entropy=     -462.40021154  energy(sigma->0) =     -462.53876140
 
 d Force = 0.3667863E-01[ 0.126E-01, 0.608E-01]  d Energy = 0.3665374E-01 0.249E-04
 d Force = 0.9627984E-01[ 0.458E-01, 0.147E+00]  d Ewald  = 0.9626142E-01 0.184E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.677311  see above
  kinetic energy EKIN   =        12.575769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  390.72 K)
  nose potential ES     =       -11.255686
  nose kinetic   EPS    =         0.003079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354150 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.5924
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        802.42        797.73

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time    6.2381: real time    6.6479


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1220
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.5505: real time    1.5509
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7273: real time    1.7691

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1745473E-01  (-0.1284291E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0568837 magnetization 

  free energy =  -0.462694765931E+03  energy without entropy=  -0.462417158018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1131
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0490: real time    1.0492
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2267: real time    1.2573

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7315462E-05  (-0.7280468E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0568591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.462694773247E+03  energy without entropy=  -0.462417167471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9006: real time    0.9008
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0254: real time    1.0437

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4191679E-07  (-0.1390495E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0568591 magnetization 

  free energy =  -0.462694773289E+03  energy without entropy=  -0.462417165338E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.76408  -629.17669  -628.45213    -0.05976     1.57263    -0.85555
  Hartree     4.52154     3.79445     4.20359     0.44197     0.72379    -0.75143
  E(xc)    -439.28575  -439.31902  -439.30599    -0.00243    -0.01216    -0.03405
  Local      24.07520    24.78617    24.03652    -1.37419    -2.04733     1.04235
  n-local   376.64499   376.64499   376.64499     0.00000     0.00000     0.00000
  augment    17.11426    17.11426    17.11426     0.00000     0.00000     0.00000
  Kinetic   619.54331   621.45898   620.77556    -0.33330    -0.02549     0.93171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93798     7.39164     7.10531    -1.32772     0.21144     0.33303
  in kB       2.49252     2.32097     2.23106    -0.41690     0.06639     0.10457
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.64 kB
  total pressure  =      4.99 kB
  Total+kin.     4.904       5.359       4.706      -0.587      -0.063       0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.69477329 eV

  energy  without entropy=     -462.41716534  energy(sigma->0) =     -462.55596931
 
 d Force = 0.1749503E-01[-0.673E-02, 0.417E-01]  d Energy = 0.1746203E-01 0.330E-04
 d Force = 0.5736048E-01[ 0.666E-02, 0.108E+00]  d Ewald  = 0.5734080E-01 0.197E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.694773  see above
  kinetic energy EKIN   =        12.595978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.35 K)
  nose potential ES     =       -11.257925
  nose kinetic   EPS    =         0.002435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354284 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3795: real time    0.5909
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        802.73        798.28

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
     LOOP+:  cpu time    6.0478: real time    6.4783


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.2686: real time    1.2689
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4456: real time    1.4862

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.1722668E-02  (-0.1203726E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0568038 magnetization 

  free energy =  -0.462693050578E+03  energy without entropy=  -0.462415060491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1490: real time    0.3819
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0718: real time    1.0726
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3147: real time    1.5487

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3486170E-05  (-0.3465652E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0567897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.462693054064E+03  energy without entropy=  -0.462415060164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1460
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8159: real time    0.8160
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9300: real time    0.9902

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2576598E-07  (-0.7892589E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0567897 magnetization 

  free energy =  -0.462693054039E+03  energy without entropy=  -0.462415062276E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3359: real time    0.3360
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.67289  -629.30397  -628.43398    -0.15217     1.49015    -0.95752
  Hartree     4.52633     3.77230     4.20438     0.38395     0.67451    -0.75113
  E(xc)    -439.28359  -439.31352  -439.30214    -0.00463    -0.01139    -0.03259
  Local      24.05543    24.84953    24.05057    -1.28934    -1.93123     1.07974
  n-local   376.62413   376.62413   376.62413     0.00000     0.00000     0.00000
  augment    17.11373    17.11373    17.11373     0.00000     0.00000     0.00000
  Kinetic   619.44591   621.47722   620.82489    -0.27927    -0.05413     0.90479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89755     7.30793     7.17009    -1.34146     0.16790     0.24329
  in kB       2.47983     2.29469     2.25140    -0.42122     0.05272     0.07639
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.63 kB
  total pressure  =      4.98 kB
  Total+kin.     4.889       5.317       4.721      -0.591      -0.077       0.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.69305404 eV

  energy  without entropy=     -462.41506228  energy(sigma->0) =     -462.55405816
 
 d Force =-0.1741385E-02[-0.257E-01, 0.223E-01]  d Energy =-0.1719250E-02-0.221E-04
 d Force = 0.1795238E-01[-0.325E-01, 0.684E-01]  d Ewald  = 0.1793229E-01 0.201E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2189


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.693054  see above
  kinetic energy EKIN   =        12.503612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.48 K)
  nose potential ES     =       -11.187685
  nose kinetic   EPS    =         0.023374
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353753 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3786: real time    0.5703
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        802.58        797.15

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time    5.8821: real time    6.5431


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3459: real time    1.3461
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5226: real time    1.5609

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.2024183E-01  (-0.1156831E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0568032 magnetization 

  free energy =  -0.462672812239E+03  energy without entropy=  -0.462394563367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3584846E-05  (-0.3552255E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0568068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994

  free energy =  -0.462672815824E+03  energy without entropy=  -0.462394567810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1061: real time    0.1202
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8507: real time    0.8511
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9851: real time    0.9990

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2938577E-07  (-0.8248127E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0568068 magnetization 

  free energy =  -0.462672815795E+03  energy without entropy=  -0.462394566253E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2940: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.56051  -629.42784  -628.40211    -0.25141     1.39726    -1.06477
  Hartree     4.54266     3.75407     4.20745     0.32305     0.62018    -0.75128
  E(xc)    -439.28490  -439.31416  -439.30138    -0.00681    -0.01047    -0.03086
  Local      23.99560    24.90570    24.05050    -1.19479    -1.79695     1.12281
  n-local   376.60916   376.60916   376.60916     0.00000     0.00000     0.00000
  augment    17.11390    17.11390    17.11390     0.00000     0.00000     0.00000
  Kinetic   619.37571   621.49837   620.88480    -0.22769    -0.08421     0.87138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.88014     7.22771     7.25083    -1.35764     0.12581     0.14728
  in kB       2.47436     2.26950     2.27676    -0.42630     0.03950     0.04625
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.60 kB
  total pressure  =      4.94 kB
  Total+kin.     4.861       5.248       4.719      -0.594      -0.089       0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.67281579 eV

  energy  without entropy=     -462.39456625  energy(sigma->0) =     -462.53369102
 
 d Force =-0.2024424E-01[-0.439E-01, 0.338E-02]  d Energy =-0.2023824E-01-0.600E-05
 d Force =-0.2035925E-01[-0.701E-01, 0.293E-01]  d Ewald  =-0.2037964E-01 0.204E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.672816  see above
  kinetic energy EKIN   =        12.304430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.29 K)
  nose potential ES     =       -11.047240
  nose kinetic   EPS    =         0.063095
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352531 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3783: real time    0.5851
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6394.10 KBytes
  max/ min on nodes  :        802.62        797.34

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time    5.7389: real time    6.1306


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4113: real time    1.4115
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5879: real time    1.6300

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3734239E-01  (-0.1117674E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0568830 magnetization 

  free energy =  -0.462635473433E+03  energy without entropy=  -0.462357094712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1541
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0484: real time    1.0486
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2972

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3961309E-05  (-0.3904283E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0569041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.462635477395E+03  energy without entropy=  -0.462357095946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8833: real time    0.8836
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0162: real time    1.0333

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.4496997E-07  (-0.9002601E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0569041 magnetization 

  free energy =  -0.462635477350E+03  energy without entropy=  -0.462357097296E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.42994  -629.54768  -628.35672    -0.35643     1.29500    -1.17580
  Hartree     4.57038     3.73823     4.21423     0.25979     0.56149    -0.75186
  E(xc)    -439.28888  -439.32071  -439.30435    -0.00891    -0.00938    -0.02893
  Local      23.89774    24.95649    24.03543    -1.09115    -1.64640     1.17040
  n-local   376.61354   376.61354   376.61354     0.00000     0.00000     0.00000
  augment    17.11473    17.11473    17.11473     0.00000     0.00000     0.00000
  Kinetic   619.33287   621.52118   620.95392    -0.17962    -0.11448     0.83261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89895     7.16429     7.35927    -1.37632     0.08623     0.04642
  in kB       2.48027     2.24958     2.31081    -0.43216     0.02708     0.01458
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.55 kB
  total pressure  =      4.90 kB
  Total+kin.     4.825       5.159       4.708      -0.597      -0.101       0.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.63547735 eV

  energy  without entropy=     -462.35709730  energy(sigma->0) =     -462.49628732
 
 d Force =-0.3734641E-01[-0.603E-01,-0.144E-01]  d Energy =-0.3733844E-01-0.796E-05
 d Force =-0.5609088E-01[-0.105E+00,-0.760E-02]  d Ewald  =-0.5611089E-01 0.200E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.635477  see above
  kinetic energy EKIN   =        12.010218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.15 K)
  nose potential ES     =       -10.841495
  nose kinetic   EPS    =         0.116028
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350726 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3783: real time    0.5834
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        802.46        798.12

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time    5.8580: real time    6.2883


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1233
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3937: real time    1.3939
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5708: real time    1.6133

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.5241464E-01  (-0.1108486E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0570382 magnetization 

  free energy =  -0.462583062756E+03  energy without entropy=  -0.462304675582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4990: real time    0.6426
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0693: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6621: real time    1.8061

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4087236E-05  (-0.4063308E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0570754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.462583066844E+03  energy without entropy=  -0.462304678948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.2559
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8575: real time    0.8577
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9722: real time    1.1431

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.1891704E-07  (-0.8573094E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0570754 magnetization 

  free energy =  -0.462583066825E+03  energy without entropy=  -0.462304678346E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.28468  -629.66313  -628.29854    -0.46610     1.18457    -1.28905
  Hartree     4.60743     3.72611     4.22298     0.19479     0.49915    -0.75281
  E(xc)    -439.29484  -439.33182  -439.31171    -0.01090    -0.00813    -0.02686
  Local      23.76677    25.00089    24.00817    -0.97926    -1.48160     1.22143
  n-local   376.64139   376.64139   376.64139     0.00000     0.00000     0.00000
  augment    17.11613    17.11613    17.11613     0.00000     0.00000     0.00000
  Kinetic   619.31586   621.54444   621.03099    -0.13570    -0.14408     0.78901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.95657     7.12252     7.49792    -1.39717     0.04991    -0.05828
  in kB       2.49836     2.23647     2.35434    -0.43871     0.01567    -0.01830
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.48 kB
  total pressure  =      4.84 kB
  Total+kin.     4.784       5.055       4.689      -0.598      -0.112      -0.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.58306682 eV

  energy  without entropy=     -462.30467835  energy(sigma->0) =     -462.44387259
 
 d Force =-0.5241878E-01[-0.746E-01,-0.302E-01]  d Energy =-0.5241053E-01-0.825E-05
 d Force =-0.8796560E-01[-0.135E+00,-0.411E-01]  d Ewald  =-0.8798472E-01 0.191E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2166


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.583067  see above
  kinetic energy EKIN   =        11.637493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.57 K)
  nose potential ES     =       -10.577695
  nose kinetic   EPS    =         0.174811
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348459 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3783: real time    0.5775
    FEWALD:  cpu time    0.0240: real time    0.0252

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        802.50        797.97

    ORTHCH:  cpu time    0.1012: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time    6.2695: real time    7.0701


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4703: real time    1.4705
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6466: real time    1.6879

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.6501180E-01  (-0.1126685E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0572658 magnetization 

  free energy =  -0.462518055039E+03  energy without entropy=  -0.462239774999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2390: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4206078E-05  (-0.4161574E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0573147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  0.5849

  free energy =  -0.462518059245E+03  energy without entropy=  -0.462239776544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8627: real time    0.8629
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    1.0032

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.5723359E-07  (-0.9735334E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0573147 magnetization 

  free energy =  -0.462518059188E+03  energy without entropy=  -0.462239777357E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2942
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12849  -629.77417  -628.22870    -0.57920     1.06723    -1.40287
  Hartree     4.65315     3.71598     4.23453     0.12878     0.43387    -0.75409
  E(xc)    -439.30245  -439.34557  -439.32355    -0.01269    -0.00674    -0.02470
  Local      23.60666    25.04111    23.96944    -0.86026    -1.30481     1.27466
  n-local   376.67487   376.67487   376.67487     0.00000     0.00000     0.00000
  augment    17.11808    17.11808    17.11808     0.00000     0.00000     0.00000
  Kinetic   619.32299   621.56745   621.11368    -0.09669    -0.17183     0.74164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03332     7.08625     7.64687    -1.42006     0.01771    -0.16535
  in kB       2.52246     2.22508     2.40111    -0.44590     0.00556    -0.05192
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.39 kB
  total pressure  =      4.78 kB
  Total+kin.     4.736       4.935       4.661      -0.600      -0.121      -0.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.51805919 eV

  energy  without entropy=     -462.23977736  energy(sigma->0) =     -462.37891827
 
 d Force =-0.6500225E-01[-0.863E-01,-0.437E-01]  d Energy =-0.6500764E-01 0.539E-05
 d Force =-0.1149771E+00[-0.160E+00,-0.700E-01]  d Ewald  =-0.1149951E+00 0.180E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.518059  see above
  kinetic energy EKIN   =        11.205730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.16 K)
  nose potential ES     =       -10.265025
  nose kinetic   EPS    =         0.231506
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345848 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5754
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        802.73        797.97

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time    5.8614: real time    6.2505


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4727: real time    1.4730
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6495: real time    1.6896

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.7480632E-01  (-0.1069261E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0575577 magnetization 

  free energy =  -0.462443252920E+03  energy without entropy=  -0.462165184210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0608: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2744

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4348247E-05  (-0.4337885E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0576152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.462443257268E+03  energy without entropy=  -0.462165187411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8517: real time    0.8520
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9841: real time    0.9991

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2275146E-07  (-0.8413060E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0576152 magnetization 

  free energy =  -0.462443257246E+03  energy without entropy=  -0.462165187355E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.96523  -629.88101  -628.14865    -0.69451     0.94429    -1.51570
  Hartree     4.70522     3.70885     4.24695     0.06234     0.36635    -0.75547
  E(xc)    -439.31171  -439.36031  -439.33923    -0.01421    -0.00526    -0.02247
  Local      23.42364    25.07674    23.92284    -0.73509    -1.11830     1.32884
  n-local   376.71409   376.71409   376.71409     0.00000     0.00000     0.00000
  augment    17.12050    17.12050    17.12050     0.00000     0.00000     0.00000
  Kinetic   619.35136   621.58908   621.20032    -0.06298    -0.19718     0.69108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12638     7.05646     7.80532    -1.44445    -0.01010    -0.27372
  in kB       2.55168     2.21572     2.45087    -0.45356    -0.00317    -0.08595
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      4.71 kB
  Total+kin.     4.684       4.805       4.626      -0.602      -0.130      -0.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.44325725 eV

  energy  without entropy=     -462.16518736  energy(sigma->0) =     -462.30422230
 
 d Force =-0.7476219E-01[-0.950E-01,-0.546E-01]  d Energy =-0.7480194E-01 0.397E-04
 d Force =-0.1364550E+00[-0.179E+00,-0.935E-01]  d Ewald  =-0.1364714E+00 0.163E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.443257  see above
  kinetic energy EKIN   =        10.735562
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.55 K)
  nose potential ES     =        -9.914123
  nose kinetic   EPS    =         0.278819
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342999 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.6115
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        803.75        798.36

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
     LOOP+:  cpu time    5.8814: real time    6.2834


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4724: real time    1.4728
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6489: real time    1.6849

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.8150829E-01  (-0.1005172E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0578923 magnetization 

  free energy =  -0.462361748977E+03  energy without entropy=  -0.462083985179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.6773
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0737: real time    1.0739
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.8445

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4343269E-05  (-0.4329552E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0579486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.462361753320E+03  energy without entropy=  -0.462083988290E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1927: real time    0.2636
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8649: real time    0.8651
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0859: real time    1.1575

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.3020932E-07  (-0.8726490E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0579486 magnetization 

  free energy =  -0.462361753290E+03  energy without entropy=  -0.462083988079E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79869  -629.98406  -628.06009    -0.81087     0.81707    -1.62606
  Hartree     4.76272     3.70278     4.26083    -0.00403     0.29734    -0.75684
  E(xc)    -439.32283  -439.37506  -439.35749    -0.01545    -0.00373    -0.02020
  Local      23.22253    25.11062    23.86954    -0.60471    -0.92444     1.38273
  n-local   376.76308   376.76308   376.76308     0.00000     0.00000     0.00000
  augment    17.12316    17.12316    17.12316     0.00000     0.00000     0.00000
  Kinetic   619.39816   621.60828   621.28833    -0.03491    -0.21934     0.63833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23664     7.03731     7.97587    -1.46996    -0.03310    -0.38204
  in kB       2.58630     2.20971     2.50442    -0.46157    -0.01039    -0.11996
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.63 kB
  Total+kin.     4.631       4.672       4.590      -0.604      -0.137      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.36175329 eV

  energy  without entropy=     -462.08398808  energy(sigma->0) =     -462.22287068
 
 d Force =-0.8151036E-01[-0.101E+00,-0.624E-01]  d Energy =-0.8150396E-01-0.641E-05
 d Force =-0.1520388E+00[-0.193E+00,-0.111E+00]  d Ewald  =-0.1520536E+00 0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.361753  see above
  kinetic energy EKIN   =        10.247145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.37 K)
  nose potential ES     =        -9.536583
  nose kinetic   EPS    =         0.311086
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340106 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5756
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        804.30        799.06

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.985
     LOOP+:  cpu time    5.9920: real time    6.9846


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4613: real time    1.4614
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6372: real time    1.6764

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.8521365E-01  (-0.9505430E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0582343 magnetization 

  free energy =  -0.462276539667E+03  energy without entropy=  -0.461999159525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3299: real time    0.4482
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4847: real time    1.6051

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4130382E-05  (-0.4108173E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0582975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.462276543798E+03  energy without entropy=  -0.461999161822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8529: real time    0.8531
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9817: real time    0.9968

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2341267E-07  (-0.7956792E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0582975 magnetization 

  free energy =  -0.462276543774E+03  energy without entropy=  -0.461999162182E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.63247  -630.08388  -627.96481    -0.92717     0.68679    -1.73259
  Hartree     4.82329     3.69887     4.27423    -0.06979     0.22756    -0.75808
  E(xc)    -439.33584  -439.38953  -439.37700    -0.01644    -0.00218    -0.01790
  Local      23.00970    25.14250    23.81335    -0.47016    -0.72542     1.43536
  n-local   376.82208   376.82208   376.82208     0.00000     0.00000     0.00000
  augment    17.12592    17.12592    17.12592     0.00000     0.00000     0.00000
  Kinetic   619.46008   621.62387   621.37581    -0.01246    -0.23817     0.58379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.36127     7.02834     8.15810    -1.49603    -0.05142    -0.48941
  in kB       2.62543     2.20689     2.56164    -0.46975    -0.01615    -0.15367
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.56 kB
  Total+kin.     4.581       4.540       4.557      -0.606      -0.143      -0.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.27654377 eV

  energy  without entropy=     -461.99916218  energy(sigma->0) =     -462.13785298
 
 d Force =-0.8520845E-01[-0.103E+00,-0.673E-01]  d Energy =-0.8520952E-01 0.106E-05
 d Force =-0.1616623E+00[-0.200E+00,-0.123E+00]  d Ewald  =-0.1616756E+00 0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.276544  see above
  kinetic energy EKIN   =         9.758896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.20 K)
  nose potential ES     =        -9.144451
  nose kinetic   EPS    =         0.324893
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337206 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3745: real time    0.5648
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        803.32        798.44

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
     LOOP+:  cpu time    6.0849: real time    6.5535


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1221
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4584: real time    1.4587
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6348: real time    1.6764

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.8606133E-01  (-0.9466776E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0585842 magnetization 

  free energy =  -0.462190482469E+03  energy without entropy=  -0.461913548683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1069: real time    0.1244
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0667: real time    1.0670
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0609: real time    0.0615
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2676: real time    1.2863

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3889173E-05  (-0.3872611E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0586513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.462190486358E+03  energy without entropy=  -0.461913552146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8500: real time    0.8502
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9768: real time    0.9952

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2764591E-07  (-0.7590892E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0586513 magnetization 

  free energy =  -0.462190486331E+03  energy without entropy=  -0.461913551426E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0654
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.46985  -630.18111  -627.86466    -1.04241     0.55463    -1.83409
  Hartree     4.88596     3.69524     4.28761    -0.13451     0.15760    -0.75909
  E(xc)    -439.35048  -439.40367  -439.39661    -0.01715    -0.00070    -0.01559
  Local      22.78970    25.17522    23.75576    -0.33243    -0.52333     1.48576
  n-local   376.86591   376.86591   376.86591     0.00000     0.00000     0.00000
  augment    17.12869    17.12869    17.12869     0.00000     0.00000     0.00000
  Kinetic   619.53463   621.63498   621.46038     0.00428    -0.25323     0.52825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47306     7.00378     8.32558    -1.52222    -0.06503    -0.59478
  in kB       2.66054     2.19918     2.61423    -0.47798    -0.02042    -0.18676
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.48 kB
  Total+kin.     4.528       4.405       4.521      -0.609      -0.149      -0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.19048633 eV

  energy  without entropy=     -461.91355143  energy(sigma->0) =     -462.05201888
 
 d Force =-0.8604995E-01[-0.103E+00,-0.691E-01]  d Energy =-0.8605744E-01 0.749E-05
 d Force =-0.1655089E+00[-0.202E+00,-0.129E+00]  d Ewald  =-0.1655203E+00 0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.190486  see above
  kinetic energy EKIN   =         9.286588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.53 K)
  nose potential ES     =        -8.749773
  nose kinetic   EPS    =         0.319299
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334372 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3737: real time    0.5686
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        803.52        798.24

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.984
     LOOP+:  cpu time    5.8546: real time    6.2276


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5219: real time    1.5221
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6982: real time    1.7391

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.8426291E-01  (-0.9112670E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0589353 magnetization 

  free energy =  -0.462106223448E+03  energy without entropy=  -0.461829784943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1116: real time    0.1855
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0815: real time    1.0818
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2865: real time    1.3606

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4757300E-05  (-0.4749509E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711

  free energy =  -0.462106228205E+03  energy without entropy=  -0.461829788181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1093
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0496: real time    1.0501
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1761: real time    1.1877

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1271246E-07  (-0.1034389E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590015 magnetization 

  free energy =  -0.462106228218E+03  energy without entropy=  -0.461829788969E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.31378  -630.27641  -627.76148    -1.15570     0.42166    -1.92957
  Hartree     4.94871     3.69284     4.29927    -0.19778     0.08809    -0.75973
  E(xc)    -439.36625  -439.41730  -439.41558    -0.01756     0.00070    -0.01329
  Local      22.56799    25.20864    23.70035    -0.19245    -0.32010     1.53314
  n-local   376.91292   376.91292   376.91292     0.00000     0.00000     0.00000
  augment    17.13144    17.13144    17.13144     0.00000     0.00000     0.00000
  Kinetic   619.61885   621.64074   621.54029     0.01555    -0.26465     0.47193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58839     6.98138     8.49572    -1.54793    -0.07430    -0.69752
  in kB       2.69675     2.19215     2.66765    -0.48605    -0.02333    -0.21902
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.42 kB
  Total+kin.     4.480       4.276       4.491      -0.612      -0.153      -0.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10622822 eV

  energy  without entropy=     -461.82978897  energy(sigma->0) =     -461.96800859
 
 d Force =-0.8425192E-01[-0.100E+00,-0.683E-01]  d Energy =-0.8425811E-01 0.619E-05
 d Force =-0.1639537E+00[-0.198E+00,-0.130E+00]  d Ewald  =-0.1639630E+00 0.925E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.106228  see above
  kinetic energy EKIN   =         8.843066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.75 K)
  nose potential ES     =        -8.364207
  nose kinetic   EPS    =         0.295698
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331670 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3739: real time    0.5700
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        802.97        797.66

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.984
     LOOP+:  cpu time    6.1459: real time    6.5807


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1182
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5902: real time    1.5904
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7661: real time    1.8036

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7997472E-01  (-0.9392307E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0592715 magnetization 

  free energy =  -0.462026253490E+03  energy without entropy=  -0.461750343062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2783

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6175821E-05  (-0.6170808E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0593278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.462026259666E+03  energy without entropy=  -0.461750349320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8784: real time    0.8786
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0090: real time    1.0244

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.6113169E-08  (-0.1014496E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0593278 magnetization 

  free energy =  -0.462026259672E+03  energy without entropy=  -0.461750348387E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16676  -630.37043  -627.65698    -1.26624     0.28884    -2.01817
  Hartree     5.01085     3.68973     4.30967    -0.25927     0.01950    -0.75983
  E(xc)    -439.38251  -439.43007  -439.43342    -0.01762     0.00199    -0.01103
  Local      22.34818    25.24545    23.64855    -0.05105    -0.11756     1.57678
  n-local   376.95522   376.95522   376.95522     0.00000     0.00000     0.00000
  augment    17.13402    17.13402    17.13402     0.00000     0.00000     0.00000
  Kinetic   619.71060   621.64027   621.61320     0.02153    -0.27224     0.41538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69809     6.95268     8.65877    -1.57266    -0.07947    -0.79687
  in kB       2.73120     2.18314     2.71885    -0.49381    -0.02495    -0.25022
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.35 kB
  Total+kin.     4.436       4.154       4.466      -0.616      -0.157      -0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.02625967 eV

  energy  without entropy=     -461.75034839  energy(sigma->0) =     -461.88830403
 
 d Force =-0.7998607E-01[-0.949E-01,-0.650E-01]  d Energy =-0.7996855E-01-0.175E-04
 d Force =-0.1574924E+00[-0.190E+00,-0.125E+00]  d Ewald  =-0.1575004E+00 0.799E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.026260  see above
  kinetic energy EKIN   =         8.438372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.18 K)
  nose potential ES     =        -7.998702
  nose kinetic   EPS    =         0.257416
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329173 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5676
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        802.70        797.34

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.985
     LOOP+:  cpu time    6.0072: real time    6.3855


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1185
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5790: real time    1.5796
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7554: real time    1.7926

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.7367110E-01  (-0.9055573E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0595687 magnetization 

  free energy =  -0.461952588568E+03  energy without entropy=  -0.461677227352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1050: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0743: real time    1.0746
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2718: real time    1.2862

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6234602E-05  (-0.6239855E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944

  free energy =  -0.461952594803E+03  energy without entropy=  -0.461677231137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1075: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8984: real time    0.8988
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0345: real time    1.0484

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2604065E-07  (-0.9931499E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596260 magnetization 

  free energy =  -0.461952594829E+03  energy without entropy=  -0.461677232479E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.03094  -630.46377  -627.55274    -1.37336     0.15703    -2.09920
  Hartree     5.07054     3.68727     4.31712    -0.31874    -0.04771    -0.75929
  E(xc)    -439.39860  -439.44149  -439.44974    -0.01734     0.00324    -0.00882
  Local      22.13479    25.28475    23.60375     0.09099     0.08267     1.61620
  n-local   376.99458   376.99458   376.99458     0.00000     0.00000     0.00000
  augment    17.13640    17.13640    17.13640     0.00000     0.00000     0.00000
  Kinetic   619.80754   621.63302   621.67771     0.02249    -0.27635     0.35864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80281     6.91925     8.81559    -1.59597    -0.08112    -0.89247
  in kB       2.76408     2.17264     2.76809    -0.50113    -0.02547    -0.28023
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.30 kB
  Total+kin.     4.399       4.041       4.448      -0.620      -0.160      -0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.95259483 eV

  energy  without entropy=     -461.67723248  energy(sigma->0) =     -461.81491365
 
 d Force =-0.7366962E-01[-0.879E-01,-0.595E-01]  d Energy =-0.7366484E-01-0.477E-05
 d Force =-0.1467160E+00[-0.177E+00,-0.116E+00]  d Ewald  =-0.1467224E+00 0.632E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.952595  see above
  kinetic energy EKIN   =         8.079803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.04 K)
  nose potential ES     =        -7.663251
  nose kinetic   EPS    =         0.209155
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326888 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5616
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        803.32        797.27

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.986
     LOOP+:  cpu time    6.0818: real time    6.4358


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1221
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5871: real time    1.5874
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7628: real time    1.8041

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6564250E-01  (-0.9756946E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598457 magnetization 

  free energy =  -0.461886952303E+03  energy without entropy=  -0.461612147189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0725: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2774

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6882140E-05  (-0.6880850E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  0.6543

  free energy =  -0.461886959185E+03  energy without entropy=  -0.461612154360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8633: real time    0.8637
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9962: real time    1.0118

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4134836E-07  (-0.1091901E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598940 magnetization 

  free energy =  -0.461886959226E+03  energy without entropy=  -0.461612153452E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.90805  -630.55696  -627.45019    -1.47649     0.02700    -2.17213
  Hartree     5.12741     3.68326     4.32243    -0.37594    -0.11312    -0.75802
  E(xc)    -439.41398  -439.45111  -439.46413    -0.01674     0.00447    -0.00666
  Local      21.93042    25.32928    23.56658     0.23301     0.27901     1.65099
  n-local   377.03079   377.03079   377.03079     0.00000     0.00000     0.00000
  augment    17.13853    17.13853    17.13853     0.00000     0.00000     0.00000
  Kinetic   619.90826   621.61849   621.73209     0.01860    -0.27690     0.30210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.90187     6.88078     8.96460    -1.61756    -0.07954    -0.98371
  in kB       2.79518     2.16056     2.81488    -0.50791    -0.02498    -0.30889
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.25 kB
  Total+kin.     4.369       3.937       4.437      -0.625      -0.164      -0.317


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.88695923 eV

  energy  without entropy=     -461.61215345  energy(sigma->0) =     -461.74955634
 
 d Force =-0.6563491E-01[-0.791E-01,-0.522E-01]  d Energy =-0.6563560E-01 0.698E-06
 d Force =-0.1322490E+00[-0.161E+00,-0.103E+00]  d Ewald  =-0.1322538E+00 0.486E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2238


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.886959  see above
  kinetic energy EKIN   =         7.772427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.49 K)
  nose potential ES     =        -7.366711
  nose kinetic   EPS    =         0.156376
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324867 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5801
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.48        797.30

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.987
     LOOP+:  cpu time    6.0127: real time    6.4316


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5994: real time    1.5999
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7753: real time    1.8147

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.5618095E-01  (-0.9324269E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0600866 magnetization 

  free energy =  -0.461830778231E+03  energy without entropy=  -0.461556528704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2672: real time    0.3287
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4325: real time    1.4956

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7563056E-05  (-0.7560960E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5935
  0.5935

  free energy =  -0.461830785794E+03  energy without entropy=  -0.461556533832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8955: real time    0.8958
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0141: real time    1.0404

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3771356E-07  (-0.1196959E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601240 magnetization 

  free energy =  -0.461830785832E+03  energy without entropy=  -0.461556535333E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2953
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.79947  -630.65040  -627.35059    -1.57510    -0.10058    -2.23656
  Hartree     5.17992     3.67923     4.32413    -0.43077    -0.17630    -0.75590
  E(xc)    -439.42821  -439.45865  -439.47616    -0.01588     0.00570    -0.00452
  Local      21.73857    25.37776    23.53976     0.37443     0.47006     1.68093
  n-local   377.05799   377.05799   377.05799     0.00000     0.00000     0.00000
  augment    17.14036    17.14036    17.14036     0.00000     0.00000     0.00000
  Kinetic   620.01102   621.59625   621.77537     0.01018    -0.27436     0.24560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98869     6.83104     9.09936    -1.63713    -0.07547    -1.07046
  in kB       2.82244     2.14494     2.85719    -0.51406    -0.02370    -0.33612
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.21 kB
  Total+kin.     4.345       3.843       4.433      -0.630      -0.167      -0.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83078583 eV

  energy  without entropy=     -461.55653533  energy(sigma->0) =     -461.69366058
 
 d Force =-0.5616059E-01[-0.691E-01,-0.432E-01]  d Energy =-0.5617339E-01 0.128E-04
 d Force =-0.1147297E+00[-0.143E+00,-0.868E-01]  d Ewald  =-0.1147333E+00 0.363E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.830786  see above
  kinetic energy EKIN   =         7.519609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.63 K)
  nose potential ES     =        -7.116673
  nose kinetic   EPS    =         0.104706
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323144 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3763: real time    0.5776
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        803.12        796.88

    ORTHCH:  cpu time    0.1003: real time    0.1003
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.989
     LOOP+:  cpu time    6.2157: real time    6.6480


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5781: real time    1.5785
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7538: real time    1.7927

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4559067E-01  (-0.8722772E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0602793 magnetization 

  free energy =  -0.461785195125E+03  energy without entropy=  -0.461511489417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1141
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0699: real time    1.0702
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0610
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6739760E-05  (-0.6733469E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0603086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.461785201865E+03  energy without entropy=  -0.461511497385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1295
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8837: real time    0.8845
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0076: real time    1.0423

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2924571E-07  (-0.1032743E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0603086 magnetization 

  free energy =  -0.461785201894E+03  energy without entropy=  -0.461511495956E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.70623  -630.74443  -627.25503    -1.66878    -0.22509    -2.29223
  Hartree     5.22790     3.67368     4.32255    -0.48296    -0.23703    -0.75298
  E(xc)    -439.44096  -439.46401  -439.48543    -0.01480     0.00688    -0.00244
  Local      21.56093    25.43186    23.52406     0.51457     0.65470     1.70597
  n-local   377.07618   377.07618   377.07618     0.00000     0.00000     0.00000
  augment    17.14182    17.14182    17.14182     0.00000     0.00000     0.00000
  Kinetic   620.11487   621.56608   621.80615    -0.00258    -0.26881     0.18930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06302     6.76968     9.21882    -1.65454    -0.06935    -1.15237
  in kB       2.84578     2.12568     2.89470    -0.51953    -0.02178    -0.36184
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.55 kB
  total pressure  =      4.17 kB
  Total+kin.     4.328       3.758       4.435      -0.636      -0.170      -0.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78520189 eV

  energy  without entropy=     -461.51149596  energy(sigma->0) =     -461.64834893
 
 d Force =-0.4559618E-01[-0.581E-01,-0.331E-01]  d Energy =-0.4558394E-01-0.122E-04
 d Force =-0.9476928E-01[-0.122E+00,-0.678E-01]  d Ewald  =-0.9477166E-01 0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.785202  see above
  kinetic energy EKIN   =         7.323383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.53 K)
  nose potential ES     =        -6.919382
  nose kinetic   EPS    =         0.059405
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321796 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5722
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        802.93        796.72

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.991
     LOOP+:  cpu time    6.0161: real time    6.4080


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5863: real time    1.5865
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7626: real time    1.7986

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3423784E-01  (-0.8790756E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0604247 magnetization 

  free energy =  -0.461750964028E+03  energy without entropy=  -0.461477788084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1085: real time    0.1328
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0510: real time    1.0513
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2781

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7755654E-05  (-0.7742285E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0604472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361

  free energy =  -0.461750971784E+03  energy without entropy=  -0.461477794381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9529: real time    0.9531
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0841: real time    1.1023

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4592312E-07  (-0.1242173E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0604472 magnetization 

  free energy =  -0.461750971830E+03  energy without entropy=  -0.461477795742E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.62906  -630.83923  -627.16443    -1.75713    -0.34599    -2.33895
  Hartree     5.27023     3.66786     4.31687    -0.53251    -0.29499    -0.74914
  E(xc)    -439.45197  -439.46727  -439.49170    -0.01357     0.00797    -0.00044
  Local      21.39996    25.49032    23.52121     0.65299     0.83179     1.72604
  n-local   377.08343   377.08343   377.08343     0.00000     0.00000     0.00000
  augment    17.14292    17.14292    17.14292     0.00000     0.00000     0.00000
  Kinetic   620.21869   621.52788   621.82383    -0.01940    -0.26072     0.13302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12271     6.69441     9.32065    -1.66962    -0.06194    -1.22947
  in kB       2.86452     2.10204     2.92668    -0.52426    -0.01945    -0.38605
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.52 kB
  total pressure  =      4.15 kB
  Total+kin.     4.317       3.683       4.443      -0.642      -0.174      -0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75097183 eV

  energy  without entropy=     -461.47779574  energy(sigma->0) =     -461.61438379
 
 d Force =-0.3423176E-01[-0.464E-01,-0.221E-01]  d Energy =-0.3423006E-01-0.170E-05
 d Force =-0.7296855E-01[-0.992E-01,-0.468E-01]  d Ewald  =-0.7296996E-01 0.141E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.750972  see above
  kinetic energy EKIN   =         7.184893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.23 K)
  nose potential ES     =        -6.779686
  nose kinetic   EPS    =         0.024942
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320824 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3777: real time    0.5837
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        803.05        797.42

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.993
     LOOP+:  cpu time    6.0825: real time    6.4816


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5379: real time    1.5382
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7138: real time    1.7552

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2231700E-01  (-0.7651412E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0605184 magnetization 

  free energy =  -0.461728654789E+03  energy without entropy=  -0.461455987794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.1247
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0608: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2785

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4197104E-05  (-0.4191496E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0605315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.6955

  free energy =  -0.461728658986E+03  energy without entropy=  -0.461455993501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1654: real time    0.2153
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9333: real time    0.9336
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1273: real time    1.1783

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1944181E-07  (-0.7810102E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0605315 magnetization 

  free energy =  -0.461728659005E+03  energy without entropy=  -0.461455992198E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.56844  -630.93485  -627.07954    -1.83981    -0.46274    -2.37664
  Hartree     5.30706     3.66021     4.30761    -0.57926    -0.34985    -0.74429
  E(xc)    -439.46106  -439.46856  -439.49499    -0.01221     0.00894     0.00142
  Local      21.25630    25.55468    23.53140     0.78920     1.00010     1.74107
  n-local   377.08948   377.08948   377.08948     0.00000     0.00000     0.00000
  augment    17.14359    17.14359    17.14359     0.00000     0.00000     0.00000
  Kinetic   620.32213   621.48150   621.82738    -0.04007    -0.25007     0.07686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.17756     6.61455     9.41344    -1.68214    -0.05363    -1.30159
  in kB       2.88175     2.07697     2.95581    -0.52819    -0.01684    -0.40870
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.49 kB
  total pressure  =      4.13 kB
  Total+kin.     4.315       3.619       4.461      -0.649      -0.179      -0.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72865901 eV

  energy  without entropy=     -461.45599220  energy(sigma->0) =     -461.59232560
 
 d Force =-0.2235590E-01[-0.343E-01,-0.104E-01]  d Energy =-0.2231282E-01-0.431E-04
 d Force =-0.4989244E-01[-0.756E-01,-0.242E-01]  d Ewald  =-0.4989250E-01 0.617E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.728659  see above
  kinetic energy EKIN   =         7.104704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.74 K)
  nose potential ES     =        -6.701006
  nose kinetic   EPS    =         0.004657
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320304 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3779: real time    0.5709
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        803.59        797.30

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
     LOOP+:  cpu time    6.1034: real time    6.5302


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5692: real time    1.5694
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7451: real time    1.7832

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1031116E-01  (-0.7441027E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0605603 magnetization 

  free energy =  -0.461718347825E+03  energy without entropy=  -0.461446170973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.2191
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0487: real time    1.0489
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3000: real time    1.3613

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3938258E-05  (-0.3913026E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0605713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749

  free energy =  -0.461718351763E+03  energy without entropy=  -0.461446171965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1509: real time    0.1666
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8301: real time    0.8303
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0093: real time    1.0258

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.9271389E-08  (-0.6827373E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0605713 magnetization 

  free energy =  -0.461718351773E+03  energy without entropy=  -0.461446173790E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.52458  -631.03118  -627.00098    -1.91648    -0.57487    -2.40530
  Hartree     5.33734     3.65214     4.29389    -0.62313    -0.40143    -0.73841
  E(xc)    -439.46799  -439.46796  -439.49555    -0.01068     0.00982     0.00313
  Local      21.13171    25.62315    23.55616     0.92269     1.15870     1.75122
  n-local   377.08508   377.08508   377.08508     0.00000     0.00000     0.00000
  augment    17.14390    17.14390    17.14390     0.00000     0.00000     0.00000
  Kinetic   620.42482   621.42735   621.81637    -0.06434    -0.23719     0.02058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.21880     6.52099     9.48738    -1.69193    -0.04498    -1.36877
  in kB       2.89470     2.04759     2.97903    -0.53127    -0.01412    -0.42979
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.48 kB
  total pressure  =      4.12 kB
  Total+kin.     4.321       3.565       4.485      -0.656      -0.184      -0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71835177 eV

  energy  without entropy=     -461.44617379  energy(sigma->0) =     -461.58226278
 
 d Force =-0.1031583E-01[-0.223E-01, 0.162E-02]  d Energy =-0.1030723E-01-0.859E-05
 d Force =-0.2609725E-01[-0.516E-01,-0.622E-03]  d Ewald  =-0.2609652E-01-0.726E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.718352  see above
  kinetic energy EKIN   =         7.082955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.06 K)
  nose potential ES     =        -6.685322
  nose kinetic   EPS    =         0.000541
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320179 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3771: real time    0.5659
    FEWALD:  cpu time    0.0229: real time    0.0239

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        803.87        797.19

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.998
     LOOP+:  cpu time    6.0623: real time    6.4773


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0846: real time    1.0849
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.2617: real time    1.2999

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.1647785E-02  (-0.7110349E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605667 magnetization 

  free energy =  -0.461719999548E+03  energy without entropy=  -0.461448289548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1501: real time    0.2354
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0807: real time    1.0810
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3240: real time    1.4107

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1771700E-05  (-0.1768050E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7296
  0.7296

  free energy =  -0.461720001320E+03  energy without entropy=  -0.461448292037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.7940: real time    0.7943
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9101: real time    0.9375

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.8467850E-08  (-0.3650220E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605673 magnetization 

  free energy =  -0.461720001312E+03  energy without entropy=  -0.461448290990E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2252: real time    0.2254
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.49744  -631.12796  -626.92923    -1.98680    -0.68188    -2.42499
  Hartree     5.36138     3.64252     4.27638    -0.66400    -0.44946    -0.73158
  E(xc)    -439.47255  -439.46541  -439.49378    -0.00897     0.01062     0.00470
  Local      21.02629    25.69634    23.59522     1.05294     1.30639     1.75668
  n-local   377.07128   377.07128   377.07128     0.00000     0.00000     0.00000
  augment    17.14386    17.14386    17.14386     0.00000     0.00000     0.00000
  Kinetic   620.52691   621.36583   621.79010    -0.09207    -0.22216    -0.03572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24823     6.41497     9.54233    -1.69890    -0.03649    -1.43090
  in kB       2.90394     2.01430     2.99629    -0.53345    -0.01146    -0.44930
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.48 kB
  total pressure  =      4.12 kB
  Total+kin.     4.334       3.520       4.515      -0.663      -0.190      -0.450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72000131 eV

  energy  without entropy=     -461.44829099  energy(sigma->0) =     -461.58414615
 
 d Force = 0.1654747E-02[-0.103E-01, 0.136E-01]  d Energy = 0.1649539E-02 0.521E-05
 d Force =-0.2110304E-02[-0.276E-01, 0.234E-01]  d Ewald  =-0.2108652E-02-0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.720001  see above
  kinetic energy EKIN   =         7.119595
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.20 K)
  nose potential ES     =        -6.733173
  nose kinetic   EPS    =         0.013110
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320469 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3745: real time    0.5633
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        804.14        797.07

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.001
     LOOP+:  cpu time    5.4845: real time    5.9204


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9707: real time    0.9709
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.1470: real time    1.1848

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1333213E-01  (-0.7091155E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0605241 magnetization 

  free energy =  -0.461733333448E+03  energy without entropy=  -0.461462073278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1063: real time    0.1244
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1065: real time    1.1068
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3060: real time    1.3258

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1488737E-05  (-0.1472351E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0605122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.461733334937E+03  energy without entropy=  -0.461462072477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1062: real time    0.1213
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8056: real time    0.8058
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9403: real time    0.9555

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1784701E-07  (-0.3696180E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0605122 magnetization 

  free energy =  -0.461733334919E+03  energy without entropy=  -0.461462074060E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.48679  -631.22477  -626.86461    -2.05042    -0.78329    -2.43585
  Hartree     5.37852     3.63280     4.25457    -0.70178    -0.49366    -0.72372
  E(xc)    -439.47449  -439.46075  -439.49021    -0.00708     0.01131     0.00619
  Local      20.94093    25.77210    23.64930     1.17937     1.44221     1.75753
  n-local   377.04038   377.04038   377.04038     0.00000     0.00000     0.00000
  augment    17.14339    17.14339    17.14339     0.00000     0.00000     0.00000
  Kinetic   620.62819   621.29738   621.74850    -0.12305    -0.20531    -0.09223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25863     6.28905     9.56982    -1.70295    -0.02873    -1.48807
  in kB       2.90721     1.97476     3.00492    -0.53473    -0.00902    -0.46725
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.50 kB
  total pressure  =      4.13 kB
  Total+kin.     4.352       3.481       4.548      -0.671      -0.198      -0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73333492 eV

  energy  without entropy=     -461.46207406  energy(sigma->0) =     -461.59770449
 
 d Force = 0.1334973E-01[ 0.121E-02, 0.255E-01]  d Energy = 0.1333361E-01 0.161E-04
 d Force = 0.2154894E-01[-0.423E-02, 0.473E-01]  d Ewald  = 0.2155138E-01-0.244E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.3357


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.733335  see above
  kinetic energy EKIN   =         7.214445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.15 K)
  nose potential ES     =        -6.843653
  nose kinetic   EPS    =         0.041372
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321171 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5822
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        804.34        797.46

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.003
     LOOP+:  cpu time    5.3777: real time    5.8849


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.3434
    SETDIJ:  cpu time    0.0311: real time    0.0313
     EDDAV:  cpu time    1.2987: real time    1.2989
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4794: real time    1.7437

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.2441290E-01  (-0.7135782E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0604245 magnetization 

  free energy =  -0.461757747840E+03  energy without entropy=  -0.461486919284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1198
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2107953E-05  (-0.2088237E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0604041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  0.6467

  free energy =  -0.461757749948E+03  energy without entropy=  -0.461486925201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.7941: real time    0.7943
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9127: real time    0.9415

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.8371899E-09  (-0.4467268E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0604041 magnetization 

  free energy =  -0.461757749949E+03  energy without entropy=  -0.461486923339E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2282: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.49217  -631.32102  -626.80733    -2.10697    -0.87860    -2.43806
  Hartree     5.38916     3.62208     4.22903    -0.73632    -0.53376    -0.71490
  E(xc)    -439.47361  -439.45391  -439.48527    -0.00504     0.01179     0.00768
  Local      20.87518    25.85048    23.71787     1.30136     1.56500     1.75396
  n-local   377.00655   377.00655   377.00655     0.00000     0.00000     0.00000
  augment    17.14247    17.14247    17.14247     0.00000     0.00000     0.00000
  Kinetic   620.72899   621.22279   621.69120    -0.15709    -0.18664    -0.14877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26507     6.15796     9.58303    -1.70406    -0.02221    -1.54010
  in kB       2.90923     1.93360     3.00907    -0.53507    -0.00697    -0.48359
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.52 kB
  total pressure  =      4.14 kB
  Total+kin.     4.380       3.455       4.589      -0.678      -0.207      -0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75774995 eV

  energy  without entropy=     -461.48692334  energy(sigma->0) =     -461.62233664
 
 d Force = 0.2442744E-01[ 0.120E-01, 0.369E-01]  d Energy = 0.2441503E-01 0.124E-04
 d Force = 0.4434861E-01[ 0.180E-01, 0.707E-01]  d Ewald  = 0.4435182E-01-0.321E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.757750  see above
  kinetic energy EKIN   =         7.367004
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.89 K)
  nose potential ES     =        -7.014419
  nose kinetic   EPS    =         0.082890
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322276 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5588
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        804.30        797.11

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.006
     LOOP+:  cpu time    5.6398: real time    6.2593


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4472: real time    1.4475
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6233: real time    1.6617

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.3461268E-01  (-0.7331727E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0602712 magnetization 

  free energy =  -0.461792362624E+03  energy without entropy=  -0.461521959756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1237
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2774

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2354708E-05  (-0.2334580E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0602444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.6085

  free energy =  -0.461792364979E+03  energy without entropy=  -0.461521962502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1191: real time    0.1361
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8073: real time    0.8076
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9547: real time    0.9718

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.7933522E-08  (-0.4528262E-07)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0602444 magnetization 

  free energy =  -0.461792364987E+03  energy without entropy=  -0.461521963441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.51287  -631.41595  -626.75747    -2.15603    -0.96733    -2.43189
  Hartree     5.39274     3.61162     4.19954    -0.76755    -0.56946    -0.70513
  E(xc)    -439.46986  -439.44509  -439.47934    -0.00288     0.01203     0.00921
  Local      20.82945    25.92921    23.80091     1.41832     1.67369     1.74614
  n-local   376.96050   376.96050   376.96050     0.00000     0.00000     0.00000
  augment    17.14113    17.14113    17.14113     0.00000     0.00000     0.00000
  Kinetic   620.82933   621.14301   621.61854    -0.19404    -0.16643    -0.20541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25893     6.01293     9.57231    -1.70218    -0.01750    -1.58708
  in kB       2.90730     1.88806     3.00570    -0.53448    -0.00549    -0.49834
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.16 kB
  Total+kin.     4.415       3.437       4.635      -0.686      -0.218      -0.496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79236499 eV

  energy  without entropy=     -461.52196344  energy(sigma->0) =     -461.65716421
 
 d Force = 0.3462053E-01[ 0.217E-01, 0.475E-01]  d Energy = 0.3461504E-01 0.549E-05
 d Force = 0.6576252E-01[ 0.387E-01, 0.929E-01]  d Ewald  = 0.6576660E-01-0.408E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.792365  see above
  kinetic energy EKIN   =         7.576375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.39 K)
  nose potential ES     =        -7.241703
  nose kinetic   EPS    =         0.133938
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323754 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5832
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        803.79        797.81

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.008
     LOOP+:  cpu time    5.8588: real time    6.2693


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1172
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.2701: real time    1.2704
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4463: real time    1.4846

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.4362205E-01  (-0.7286861E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0600721 magnetization 

  free energy =  -0.461835987025E+03  energy without entropy=  -0.461566007517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2299033E-05  (-0.2275350E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0600377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.461835989324E+03  energy without entropy=  -0.461566012496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8230: real time    0.8234
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9507: real time    0.9685

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1079798E-07  (-0.4634922E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0600377 magnetization 

  free energy =  -0.461835989335E+03  energy without entropy=  -0.461566011025E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.54799  -631.50857  -626.71499    -2.19717    -1.04893    -2.41767
  Hartree     5.38988     3.60088     4.16665    -0.79530    -0.60051    -0.69447
  E(xc)    -439.46340  -439.43480  -439.47259    -0.00061     0.01203     0.01081
  Local      20.80272    26.00761    23.89743     1.52950     1.76703     1.73432
  n-local   376.91449   376.91449   376.91449     0.00000     0.00000     0.00000
  augment    17.13941    17.13941    17.13941     0.00000     0.00000     0.00000
  Kinetic   620.92991   621.05918   621.53072    -0.23374    -0.14466    -0.26193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25353     5.86670     9.54964    -1.69732    -0.01503    -1.62893
  in kB       2.90560     1.84214     2.99858    -0.53296    -0.00472    -0.51148
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.61 kB
  total pressure  =      4.19 kB
  Total+kin.     4.462       3.431       4.689      -0.695      -0.231      -0.509


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83598933 eV

  energy  without entropy=     -461.56601103  energy(sigma->0) =     -461.70100018
 
 d Force = 0.4360808E-01[ 0.301E-01, 0.571E-01]  d Energy = 0.4362435E-01-0.163E-04
 d Force = 0.8524763E-01[ 0.571E-01, 0.113E+00]  d Ewald  = 0.8525271E-01-0.508E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.835989  see above
  kinetic energy EKIN   =         7.840980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.62 K)
  nose potential ES     =        -7.520333
  nose kinetic   EPS    =         0.189759
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325583 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5830
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        803.75        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.010
     LOOP+:  cpu time    5.6431: real time    6.0219


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3045: real time    1.3047
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4804: real time    1.5177

 eigenvalue-minimisations  :   708
 total energy-change (2. order) :-0.5107029E-01  (-0.7429660E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0598378 magnetization 

  free energy =  -0.461887059612E+03  energy without entropy=  -0.461617512049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1098: real time    0.1251
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2753: real time    1.2918

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2493580E-05  (-0.2463345E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0597976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343

  free energy =  -0.461887062106E+03  energy without entropy=  -0.461617511617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1117
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8062: real time    0.8064
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9329: real time    0.9466

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1591388E-07  (-0.5072614E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0597976 magnetization 

  free energy =  -0.461887062122E+03  energy without entropy=  -0.461617513844E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.59638  -631.59772  -626.67970    -2.22987    -1.12287    -2.39579
  Hartree     5.38023     3.59128     4.13057    -0.81948    -0.62655    -0.68299
  E(xc)    -439.45469  -439.42377  -439.46504     0.00174     0.01187     0.01246
  Local      20.79486    26.08297    24.00640     1.63413     1.84382     1.71881
  n-local   376.85921   376.85921   376.85921     0.00000     0.00000     0.00000
  augment    17.13743    17.13743    17.13743     0.00000     0.00000     0.00000
  Kinetic   621.03105   620.97259   621.42895    -0.27593    -0.12158    -0.31817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24022     5.71048     9.50633    -1.68941    -0.01532    -1.66567
  in kB       2.90142     1.79309     2.98498    -0.53047    -0.00481    -0.52302
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.23 kB
  Total+kin.     4.516       3.435       4.747      -0.703      -0.245      -0.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.88706212 eV

  energy  without entropy=     -461.61751384  energy(sigma->0) =     -461.75228798
 
 d Force = 0.5108395E-01[ 0.369E-01, 0.653E-01]  d Energy = 0.5107279E-01 0.112E-04
 d Force = 0.1022439E+00[ 0.729E-01, 0.132E+00]  d Ewald  = 0.1022496E+00-0.569E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.887062  see above
  kinetic energy EKIN   =         8.158247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.47 K)
  nose potential ES     =        -7.843771
  nose kinetic   EPS    =         0.244917
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327669 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.6038
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        803.55        797.23

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
     LOOP+:  cpu time    5.6789: real time    6.0722


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3697: real time    1.3699
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5457: real time    1.5863

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.5677938E-01  (-0.7803918E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0595774 magnetization 

  free energy =  -0.461943841485E+03  energy without entropy=  -0.461674741006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0840: real time    1.0842
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2736: real time    1.2901

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2811972E-05  (-0.2797005E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0595260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  0.6860

  free energy =  -0.461943844296E+03  energy without entropy=  -0.461674743743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1122
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8166: real time    0.8170
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9437: real time    0.9577

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.3400237E-07  (-0.5202714E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0595260 magnetization 

  free energy =  -0.461943844331E+03  energy without entropy=  -0.461674743678E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2261: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.65663  -631.68203  -626.65132    -2.25360    -1.18862    -2.36673
  Hartree     5.36474     3.58212     4.09199    -0.83980    -0.64737    -0.67076
  E(xc)    -439.44445  -439.41274  -439.45649     0.00420     0.01157     0.01409
  Local      20.80413    26.15447    24.12607     1.73117     1.90285     1.69990
  n-local   376.79253   376.79253   376.79253     0.00000     0.00000     0.00000
  augment    17.13520    17.13520    17.13520     0.00000     0.00000     0.00000
  Kinetic   621.13348   620.88457   621.31416    -0.32045    -0.09710    -0.37370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.21752     5.54263     9.44064    -1.67848    -0.01868    -1.69720
  in kB       2.89430     1.74038     2.96436    -0.52704    -0.00587    -0.53292
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.28 kB
  Total+kin.     4.577       3.446       4.810      -0.712      -0.261      -0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.94384433 eV

  energy  without entropy=     -461.67474368  energy(sigma->0) =     -461.80929400
 
 d Force = 0.5678319E-01[ 0.418E-01, 0.718E-01]  d Energy = 0.5678221E-01 0.979E-06
 d Force = 0.1161769E+00[ 0.853E-01, 0.147E+00]  d Ewald  = 0.1161830E+00-0.616E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.943844  see above
  kinetic energy EKIN   =         8.524264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.84 K)
  nose potential ES     =        -8.204184
  nose kinetic   EPS    =         0.293759
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330004 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3775: real time    0.5761
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        803.79        797.58

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.013
     LOOP+:  cpu time    5.7659: real time    6.2596


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.3821: real time    1.3823
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5584: real time    1.5970

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.6038432E-01  (-0.8216661E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0592904 magnetization 

  free energy =  -0.462004228614E+03  energy without entropy=  -0.461735604303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0742: real time    1.0746
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2683: real time    1.2863

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2869251E-05  (-0.2830865E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0592339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  0.5756

  free energy =  -0.462004231483E+03  energy without entropy=  -0.461735604916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.7951: real time    0.7953
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9226: real time    0.9412

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.1430317E-07  (-0.6190646E-07)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0592339 magnetization 

  free energy =  -0.462004231497E+03  energy without entropy=  -0.461735606330E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.72707  -631.75996  -626.62944    -2.26777    -1.24564    -2.33109
  Hartree     5.34317     3.57532     4.05126    -0.85614    -0.66262    -0.65795
  E(xc)    -439.43350  -439.40224  -439.44669     0.00676     0.01113     0.01566
  Local      20.82998    26.21847    24.25472     1.81966     1.94293     1.67799
  n-local   376.73312   376.73312   376.73312     0.00000     0.00000     0.00000
  augment    17.13284    17.13284    17.13284     0.00000     0.00000     0.00000
  Kinetic   621.23738   620.79695   621.18819    -0.36701    -0.07155    -0.42822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20442     5.38301     9.37250    -1.66450    -0.02575    -1.72362
  in kB       2.89018     1.69026     2.94296    -0.52265    -0.00809    -0.54122
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.33 kB
  Total+kin.     4.651       3.471       4.880      -0.720      -0.279      -0.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00423150 eV

  energy  without entropy=     -461.73560633  energy(sigma->0) =     -461.86991891
 
 d Force = 0.6038077E-01[ 0.444E-01, 0.763E-01]  d Energy = 0.6038717E-01-0.640E-05
 d Force = 0.1264909E+00[ 0.940E-01, 0.159E+00]  d Ewald  = 0.1264974E+00-0.658E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2234


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.004231  see above
  kinetic energy EKIN   =         8.933271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.55 K)
  nose potential ES     =        -8.592529
  nose kinetic   EPS    =         0.330947
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332542 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.5725
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        804.34        797.46

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.014
     LOOP+:  cpu time    5.7242: real time    6.1228


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4834: real time    1.4836
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6595: real time    1.6993

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.6160967E-01  (-0.8668072E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0589955 magnetization 

  free energy =  -0.462065841151E+03  energy without entropy=  -0.461797725355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1187
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0728: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3596256E-05  (-0.3549298E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0589339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6043
  0.6043

  free energy =  -0.462065844747E+03  energy without entropy=  -0.461797733704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1127
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8073: real time    0.8075
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9342: real time    0.9484

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.2579873E-07  (-0.6868982E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0589339 magnetization 

  free energy =  -0.462065844773E+03  energy without entropy=  -0.461797731550E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.80580  -631.82978  -626.61353    -2.27175    -1.29343    -2.28954
  Hartree     5.31657     3.57035     4.00916    -0.86826    -0.67200    -0.64474
  E(xc)    -439.42269  -439.39249  -439.43547     0.00939     0.01053     0.01711
  Local      20.87024    26.27356    24.39007     1.89843     1.96290     1.65352
  n-local   376.66213   376.66213   376.66213     0.00000     0.00000     0.00000
  augment    17.13043    17.13043    17.13043     0.00000     0.00000     0.00000
  Kinetic   621.34339   620.71160   621.05272    -0.41530    -0.04498    -0.48113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.18277     5.21431     9.28403    -1.64748    -0.03699    -1.74477
  in kB       2.88339     1.63729     2.91518    -0.51731    -0.01161    -0.54786
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.39 kB
  Total+kin.     4.729       3.503       4.953      -0.728      -0.298      -0.544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.06584477 eV

  energy  without entropy=     -461.79773155  energy(sigma->0) =     -461.93178816
 
 d Force = 0.6159817E-01[ 0.446E-01, 0.785E-01]  d Energy = 0.6161328E-01-0.151E-04
 d Force = 0.1326398E+00[ 0.982E-01, 0.167E+00]  d Ewald  = 0.1326469E+00-0.714E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.065845  see above
  kinetic energy EKIN   =         9.377266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.35 K)
  nose potential ES     =        -8.998709
  nose kinetic   EPS    =         0.352053
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335235 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5701
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        804.14        797.38

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.015
     LOOP+:  cpu time    5.8224: real time    6.2079


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1221
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.4951: real time    1.4954
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6712: real time    1.7140

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.6018438E-01  (-0.9166434E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0587083 magnetization 

  free energy =  -0.462126029124E+03  energy without entropy=  -0.461858469709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1065: real time    0.1235
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1088: real time    1.1095
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3080: real time    1.3276

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.3320859E-05  (-0.3270878E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0586468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6070
  0.6070

  free energy =  -0.462126032444E+03  energy without entropy=  -0.461858473965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8405: real time    0.8407
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9591: real time    0.9801

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2048137E-07  (-0.6468027E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0586468 magnetization 

  free energy =  -0.462126032465E+03  energy without entropy=  -0.461858474432E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89069  -631.88965  -626.60293    -2.26489    -1.33151    -2.24285
  Hartree     5.28495     3.56878     3.96643    -0.87604    -0.67517    -0.63129
  E(xc)    -439.41274  -439.38341  -439.42293     0.01201     0.00978     0.01846
  Local      20.92370    26.31608    24.52956     1.96644     1.96170     1.62695
  n-local   376.59436   376.59436   376.59436     0.00000     0.00000     0.00000
  augment    17.12816    17.12816    17.12816     0.00000     0.00000     0.00000
  Kinetic   621.45168   620.63081   620.91047    -0.46499    -0.01775    -0.53179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16792     5.05363     9.19162    -1.62747    -0.05296    -1.76052
  in kB       2.87872     1.58684     2.88616    -0.51102    -0.01663    -0.55280
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.46 kB
  Total+kin.     4.814       3.545       5.029      -0.735      -0.318      -0.549


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.12603246 eV

  energy  without entropy=     -461.85847443  energy(sigma->0) =     -461.99225345
 
 d Force = 0.6020508E-01[ 0.422E-01, 0.783E-01]  d Energy = 0.6018769E-01 0.174E-04
 d Force = 0.1341438E+00[ 0.978E-01, 0.171E+00]  d Ewald  = 0.1341512E+00-0.741E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.126032  see above
  kinetic energy EKIN   =         9.845657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.90 K)
  nose potential ES     =        -9.411763
  nose kinetic   EPS    =         0.354147
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337990 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5788
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6395.98 KBytes
  max/ min on nodes  :        803.48        797.62

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.016
     LOOP+:  cpu time    5.9177: real time    6.3010


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3182: real time    1.3185
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4939: real time    1.5345

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.5608950E-01  (-0.9598499E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0584516 magnetization 

  free energy =  -0.462182121942E+03  energy without entropy=  -0.461915167568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0831: real time    1.0833
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2743: real time    1.2939

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3365001E-05  (-0.3334310E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0583782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  0.5993

  free energy =  -0.462182125307E+03  energy without entropy=  -0.461915172813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1215
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8302: real time    0.8304
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9631: real time    0.9793

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2299612E-07  (-0.6491209E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0583782 magnetization 

  free energy =  -0.462182125330E+03  energy without entropy=  -0.461915171840E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.97938  -631.93762  -626.59687    -2.24653    -1.35948    -2.19192
  Hartree     5.24966     3.57031     3.92390    -0.87932    -0.67198    -0.61781
  E(xc)    -439.40419  -439.37480  -439.40947     0.01454     0.00890     0.01968
  Local      20.98747    26.34417    24.67041     2.02244     1.93848     1.59878
  n-local   376.52939   376.52939   376.52939     0.00000     0.00000     0.00000
  augment    17.12601    17.12601    17.12601     0.00000     0.00000     0.00000
  Kinetic   621.56279   620.55669   620.76365    -0.51564     0.01004    -0.57942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16027     4.90266     9.09553    -1.60451    -0.07404    -1.77068
  in kB       2.87632     1.53943     2.85599    -0.50382    -0.02325    -0.55599
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.54 kB
  Total+kin.     4.906       3.595       5.107      -0.741      -0.340      -0.553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.18212533 eV

  energy  without entropy=     -461.91517184  energy(sigma->0) =     -462.04864858
 
 d Force = 0.5606968E-01[ 0.370E-01, 0.752E-01]  d Energy = 0.5609286E-01-0.232E-04
 d Force = 0.1306080E+00[ 0.921E-01, 0.169E+00]  d Ewald  = 0.1306157E+00-0.766E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.182125  see above
  kinetic energy EKIN   =        10.325131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.80 K)
  nose potential ES     =        -9.820129
  nose kinetic   EPS    =         0.336304
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340820 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5889
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        803.71        796.84

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.016
     LOOP+:  cpu time    5.7089: real time    6.1087


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1249
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5730: real time    1.5732
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.7498: real time    1.7947

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4915896E-01  (-0.1050762E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0582088 magnetization 

  free energy =  -0.462231284270E+03  energy without entropy=  -0.461964986430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0741: real time    1.0746
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2854

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5937541E-05  (-0.5894263E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0581369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6038
  0.6038

  free energy =  -0.462231290208E+03  energy without entropy=  -0.461964991699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1179
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8642: real time    0.8644
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9953: real time    1.0121

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.5574066E-07  (-0.1055821E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0581369 magnetization 

  free energy =  -0.462231290263E+03  energy without entropy=  -0.461964993709E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.06937  -631.97176  -626.59453    -2.21605    -1.37705    -2.13771
  Hartree     5.21092     3.57649     3.88255    -0.87799    -0.66224    -0.60453
  E(xc)    -439.39736  -439.36655  -439.39569     0.01696     0.00787     0.02080
  Local      21.05972    26.35417    24.80950     2.06527     1.89276     1.56963
  n-local   376.47253   376.47253   376.47253     0.00000     0.00000     0.00000
  augment    17.12405    17.12405    17.12405     0.00000     0.00000     0.00000
  Kinetic   621.67671   620.49164   620.61519    -0.56679     0.03792    -0.62336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16571     4.76907     9.00211    -1.57860    -0.10074    -1.77517
  in kB       2.87803     1.49749     2.82666    -0.49568    -0.03163    -0.55740
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.61 kB
  Total+kin.     5.001       3.654       5.186      -0.746      -0.362      -0.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.23129026 eV

  energy  without entropy=     -461.96499371  energy(sigma->0) =     -462.09814199
 
 d Force = 0.4917561E-01[ 0.290E-01, 0.693E-01]  d Energy = 0.4916493E-01 0.107E-04
 d Force = 0.1217878E+00[ 0.812E-01, 0.162E+00]  d Ewald  = 0.1217955E+00-0.769E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.231290  see above
  kinetic energy EKIN   =        10.799767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.54 K)
  nose potential ES     =       -10.211979
  nose kinetic   EPS    =         0.299927
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343575 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5808
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6393.91 KBytes
  max/ min on nodes  :        803.09        796.17

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.015
     LOOP+:  cpu time    5.9856: real time    6.3943


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1213
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6072: real time    1.6074
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7836: real time    1.8242

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3951635E-01  (-0.1088143E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0579979 magnetization 

  free energy =  -0.462270806562E+03  energy without entropy=  -0.462005216921E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0744: real time    1.0748
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5633030E-05  (-0.5606821E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0579239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009

  free energy =  -0.462270812195E+03  energy without entropy=  -0.462005224611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1078: real time    0.1232
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8989: real time    0.8991
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0351: real time    1.0509

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.7662857E-07  (-0.8918913E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0579239 magnetization 

  free energy =  -0.462270812271E+03  energy without entropy=  -0.462005224912E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2945
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.15808  -631.99022  -626.59499    -2.17291    -1.38404    -2.08127
  Hartree     5.17041     3.58686     3.84311    -0.87179    -0.64593    -0.59173
  E(xc)    -439.39245  -439.35885  -439.38233     0.01933     0.00663     0.02181
  Local      21.13686    26.34456    24.94394     2.09361     1.82428     1.54020
  n-local   376.41462   376.41462   376.41462     0.00000     0.00000     0.00000
  augment    17.12228    17.12228    17.12228     0.00000     0.00000     0.00000
  Kinetic   621.79371   620.43783   620.46774    -0.61793     0.06570    -0.66277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.17586     4.64559     8.90288    -1.54969    -0.13336    -1.77376
  in kB       2.88122     1.45871     2.79550    -0.48660    -0.04187    -0.55696
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      4.69 kB
  Total+kin.     5.096       3.714       5.258      -0.748      -0.384      -0.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.27081227 eV

  energy  without entropy=     -462.00522491  energy(sigma->0) =     -462.13801859
 
 d Force = 0.3951278E-01[ 0.183E-01, 0.607E-01]  d Energy = 0.3952201E-01-0.923E-05
 d Force = 0.1076297E+00[ 0.650E-01, 0.150E+00]  d Ewald  = 0.1076377E+00-0.804E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.270812  see above
  kinetic energy EKIN   =        11.251395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.57 K)
  nose potential ES     =       -10.575607
  nose kinetic   EPS    =         0.248807
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346217 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3791: real time    0.5824
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6393.98 KBytes
  max/ min on nodes  :        803.16        796.45

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.014
     LOOP+:  cpu time    6.0790: real time    6.4694


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1192
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.4481: real time    1.4484
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6242: real time    1.6627

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.2715158E-01  (-0.1070674E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0578198 magnetization 

  free energy =  -0.462297963778E+03  energy without entropy=  -0.462033129255E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0606: real time    1.0609
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4451088E-05  (-0.4394495E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0577532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5381
  0.5381

  free energy =  -0.462297968229E+03  energy without entropy=  -0.462033135047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2019: real time    0.2254
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8784: real time    0.8786
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1087: real time    1.1332

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1531271E-07  (-0.9052201E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0577532 magnetization 

  free energy =  -0.462297968244E+03  energy without entropy=  -0.462033135865E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0590
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.24292  -631.99135  -626.59735    -2.11669    -1.38043    -2.02368
  Hartree     5.12822     3.60306     3.80678    -0.86068    -0.62300    -0.57965
  E(xc)    -439.38974  -439.35238  -439.37037     0.02166     0.00507     0.02275
  Local      21.21701    26.31201    25.07021     2.10637     1.73322     1.51125
  n-local   376.37317   376.37317   376.37317     0.00000     0.00000     0.00000
  augment    17.12087    17.12087    17.12087     0.00000     0.00000     0.00000
  Kinetic   621.91366   620.39745   620.32474    -0.66838     0.09280    -0.69701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20878     4.55134     8.81656    -1.51772    -0.17234    -1.76634
  in kB       2.89155     1.42912     2.76840    -0.47656    -0.05411    -0.55463
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.40 kB
  total pressure  =      4.76 kB
  Total+kin.     5.190       3.779       5.325      -0.748      -0.405      -0.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.29796824 eV

  energy  without entropy=     -462.03313586  energy(sigma->0) =     -462.16555205
 
 d Force = 0.2713663E-01[ 0.493E-02, 0.493E-01]  d Energy = 0.2715597E-01-0.193E-04
 d Force = 0.8831596E-01[ 0.438E-01, 0.133E+00]  d Ewald  = 0.8832392E-01-0.796E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.297968  see above
  kinetic energy EKIN   =        11.660407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.28 K)
  nose potential ES     =       -10.899877
  nose kinetic   EPS    =         0.188814
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348624 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3791: real time    0.5634
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.60 KBytes
  max/ min on nodes  :        802.77        797.58

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time    5.9710: real time    6.3491


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4275: real time    1.4277
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6034: real time    1.6445

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.1230344E-01  (-0.1051208E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0577037 magnetization 

  free energy =  -0.462310271666E+03  energy without entropy=  -0.462046224599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1375: real time    0.1555
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0729: real time    1.0732
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3035: real time    1.3219

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4595398E-05  (-0.4561707E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0576414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637

  free energy =  -0.462310276262E+03  energy without entropy=  -0.462046233411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1602
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8002: real time    0.8005
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9274: real time    0.9891

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.3388550E-07  (-0.8541206E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0576414 magnetization 

  free energy =  -0.462310276295E+03  energy without entropy=  -0.462046233068E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.32145  -631.97377  -626.60070    -2.04711    -1.36640    -1.96608
  Hartree     5.08606     3.62441     3.77418    -0.84464    -0.59361    -0.56867
  E(xc)    -439.38975  -439.34817  -439.36099     0.02388     0.00322     0.02366
  Local      21.29662    26.25589    25.18562     2.10261     1.62019     1.48368
  n-local   376.34908   376.34908   376.34908     0.00000     0.00000     0.00000
  augment    17.11994    17.11994    17.11994     0.00000     0.00000     0.00000
  Kinetic   622.03658   620.37227   620.18893    -0.71761     0.11889    -0.72532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26558     4.48817     8.74457    -1.48287    -0.21771    -1.75273
  in kB       2.90939     1.40928     2.74579    -0.46562    -0.06836    -0.55036
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.48 kB
  total pressure  =      4.84 kB
  Total+kin.     5.281       3.845       5.383      -0.744      -0.425      -0.552


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.31027630 eV

  energy  without entropy=     -462.04623307  energy(sigma->0) =     -462.17825468
 
 d Force = 0.1230963E-01[-0.108E-01, 0.354E-01]  d Energy = 0.1230805E-01 0.157E-05
 d Force = 0.6430432E-01[ 0.181E-01, 0.110E+00]  d Ewald  = 0.6431186E-01-0.754E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2343


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.310276  see above
  kinetic energy EKIN   =        12.007113
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.05 K)
  nose potential ES     =       -11.174711
  nose kinetic   EPS    =         0.127231
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350644 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.6015
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6395.94 KBytes
  max/ min on nodes  :        802.81        797.34

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.012
     LOOP+:  cpu time    6.1715: real time    6.6895


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5554: real time    1.5556
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7309: real time    1.7716

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.4500343E-02  (-0.1063910E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0576488 magnetization 

  free energy =  -0.462305775918E+03  energy without entropy=  -0.462042539431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1104: real time    0.1284
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0700: real time    1.0702
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2735: real time    1.2929

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6381716E-05  (-0.6348509E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0575955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483

  free energy =  -0.462305782300E+03  energy without entropy=  -0.462042549395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9306: real time    0.9307
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0609: real time    1.0771

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5272523E-07  (-0.1268816E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0575955 magnetization 

  free energy =  -0.462305782353E+03  energy without entropy=  -0.462042549393E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.39145  -631.93656  -626.60424    -1.96413    -1.34233    -1.90953
  Hartree     5.04406     3.65212     3.74650    -0.82379    -0.55796    -0.55899
  E(xc)    -439.39302  -439.34721  -439.35527     0.02593     0.00119     0.02444
  Local      21.37384    26.17415    25.28691     2.08168     1.48629     1.45830
  n-local   376.33002   376.33002   376.33002     0.00000     0.00000     0.00000
  augment    17.11954    17.11954    17.11954     0.00000     0.00000     0.00000
  Kinetic   622.16200   620.36385   620.06343    -0.76495     0.14346    -0.74734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33349     4.44442     8.67541    -1.44525    -0.26935    -1.73311
  in kB       2.93071     1.39555     2.72407    -0.45381    -0.08458    -0.54420
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.55 kB
  total pressure  =      4.90 kB
  Total+kin.     5.361       3.905       5.425      -0.737      -0.444      -0.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.30578235 eV

  energy  without entropy=     -462.04254939  energy(sigma->0) =     -462.17416587
 
 d Force =-0.4524205E-02[-0.283E-01, 0.193E-01]  d Energy =-0.4493943E-02-0.303E-04
 d Force = 0.3633295E-01[-0.112E-01, 0.839E-01]  d Ewald  = 0.3633993E-01-0.699E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.305782  see above
  kinetic energy EKIN   =        12.273394
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.33 K)
  nose potential ES     =       -11.391567
  nose kinetic   EPS    =         0.071749
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352206 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.6047
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        803.83        796.76

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.010
     LOOP+:  cpu time    6.0965: real time    6.5076


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5631: real time    1.5634
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7750

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2281247E-01  (-0.1073192E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0576705 magnetization 

  free energy =  -0.462282969828E+03  energy without entropy=  -0.462020546168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0616: real time    1.0618
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2746

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7398799E-05  (-0.7356224E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0576343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618

  free energy =  -0.462282977227E+03  energy without entropy=  -0.462020557646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1186
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.9569: real time    0.9574
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0807: real time    1.1052

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6584787E-07  (-0.1293494E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0576343 magnetization 

  free energy =  -0.462282977293E+03  energy without entropy=  -0.462020556916E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.45109  -631.87930  -626.60729    -1.86793    -1.30878    -1.85506
  Hartree     5.00417     3.68504     3.72381    -0.79821    -0.51673    -0.55087
  E(xc)    -439.39998  -439.35003  -439.35394     0.02777    -0.00093     0.02501
  Local      21.44513    26.06772    25.37248     2.04314     1.33342     1.43598
  n-local   376.33114   376.33114   376.33114     0.00000     0.00000     0.00000
  augment    17.11984    17.11984    17.11984     0.00000     0.00000     0.00000
  Kinetic   622.29011   620.37294   619.95037    -0.80989     0.16634    -0.76273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42783     4.43585     8.62492    -1.40512    -0.32668    -1.70767
  in kB       2.96033     1.39286     2.70822    -0.44121    -0.10258    -0.53621
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.59 kB
  total pressure  =      4.95 kB
  Total+kin.     5.432       3.959       5.451      -0.725      -0.460      -0.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.28297729 eV

  energy  without entropy=     -462.02055692  energy(sigma->0) =     -462.15176710
 
 d Force =-0.2279956E-01[-0.471E-01, 0.151E-02]  d Energy =-0.2280506E-01 0.550E-05
 d Force = 0.5415844E-02[-0.431E-01, 0.539E-01]  d Ewald  = 0.5422581E-02-0.674E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.282977  see above
  kinetic energy EKIN   =        12.444428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.64 K)
  nose potential ES     =       -11.543886
  nose kinetic   EPS    =         0.029300
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353136 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3797: real time    0.5895
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        803.52        796.99

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
     LOOP+:  cpu time    6.0557: real time    6.4668


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5711: real time    1.5717
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7877

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4171921E-01  (-0.1088051E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0577866 magnetization 

  free energy =  -0.462241258020E+03  energy without entropy=  -0.461979629719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0745: real time    1.0747
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2807

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.6221769E-05  (-0.6186736E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0577571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815

  free energy =  -0.462241264242E+03  energy without entropy=  -0.461979639599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1198
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9737: real time    0.9740
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1031: real time    1.1219

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1621402E-07  (-0.1109426E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0577571 magnetization 

  free energy =  -0.462241264258E+03  energy without entropy=  -0.461979639322E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.49898  -631.80216  -626.60932    -1.75895    -1.26653    -1.80356
  Hartree     4.96604     3.72420     3.70725    -0.76807    -0.47038    -0.54461
  E(xc)    -439.41066  -439.35664  -439.35710     0.02933    -0.00308     0.02534
  Local      21.50982    25.93578    25.43990     1.98681     1.16365     1.41767
  n-local   376.34469   376.34469   376.34469     0.00000     0.00000     0.00000
  augment    17.12083    17.12083    17.12083     0.00000     0.00000     0.00000
  Kinetic   622.41997   620.40021   619.85157    -0.85179     0.18702    -0.77147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54022     4.45541     8.58633    -1.36269    -0.38931    -1.67663
  in kB       2.99562     1.39900     2.69610    -0.42788    -0.12224    -0.52646
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.62 kB
  total pressure  =      4.98 kB
  Total+kin.     5.488       4.002       5.456      -0.709      -0.474      -0.535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.24126426 eV

  energy  without entropy=     -461.97963932  energy(sigma->0) =     -462.11045179
 
 d Force =-0.4170641E-01[-0.662E-01,-0.172E-01]  d Energy =-0.4171303E-01 0.663E-05
 d Force =-0.2721581E-01[-0.763E-01, 0.219E-01]  d Ewald  =-0.2720968E-01-0.613E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2156


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.241264  see above
  kinetic energy EKIN   =        12.510396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.69 K)
  nose potential ES     =       -11.627459
  nose kinetic   EPS    =         0.004932
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353395 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3784: real time    0.5871
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        803.87        796.37

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time    6.1036: real time    6.5140


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1216
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5764: real time    1.5774
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7522: real time    1.7940

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.6045093E-01  (-0.1097574E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0579718 magnetization 

  free energy =  -0.462180813314E+03  energy without entropy=  -0.461919944050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1263
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0475: real time    1.0477
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2428: real time    1.2678

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8677606E-05  (-0.8667920E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0579558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526

  free energy =  -0.462180821992E+03  energy without entropy=  -0.461919955251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9603: real time    0.9605
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0871: real time    1.1051

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8672669E-07  (-0.1566962E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0579558 magnetization 

  free energy =  -0.462180822079E+03  energy without entropy=  -0.461919956109E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.53429  -631.70593  -626.61005    -1.63792    -1.21648    -1.75577
  Hartree     4.93110     3.76812     3.69634    -0.73363    -0.41955    -0.54033
  E(xc)    -439.42477  -439.36670  -439.36431     0.03058    -0.00522     0.02549
  Local      21.56560    25.78080    25.48890     1.91300     0.97951     1.40403
  n-local   376.37101   376.37101   376.37101     0.00000     0.00000     0.00000
  augment    17.12246    17.12246    17.12246     0.00000     0.00000     0.00000
  Kinetic   622.55082   620.44537   619.76781    -0.89038     0.20536    -0.77361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67043     4.50363     8.56066    -1.31836    -0.45639    -1.64019
  in kB       3.03651     1.41414     2.68804    -0.41396    -0.14331    -0.51502
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.62 kB
  total pressure  =      5.00 kB
  Total+kin.     5.528       4.033       5.440      -0.689      -0.485      -0.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.18082208 eV

  energy  without entropy=     -461.91995611  energy(sigma->0) =     -462.05038909
 
 d Force =-0.6045404E-01[-0.849E-01,-0.360E-01]  d Energy =-0.6044218E-01-0.119E-04
 d Force =-0.6019784E-01[-0.109E+00,-0.110E-01]  d Ewald  =-0.6019236E-01-0.548E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.180822  see above
  kinetic energy EKIN   =        12.467536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.36 K)
  nose potential ES     =       -11.640660
  nose kinetic   EPS    =         0.000970
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352977 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3786: real time    0.5853
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        803.32        796.37

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
     LOOP+:  cpu time    6.0715: real time    6.4705


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5793: real time    1.5796
       DOS:  cpu time    0.0025: real time    0.0042
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7548: real time    1.7935

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.7827911E-01  (-0.1108239E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0582223 magnetization 

  free energy =  -0.462102542883E+03  energy without entropy=  -0.461842376814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9212454E-05  (-0.9174773E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0582267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  0.6275

  free energy =  -0.462102552096E+03  energy without entropy=  -0.461842389151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1098
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9734: real time    0.9737
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0943: real time    1.1127

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4882577E-07  (-0.1663774E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0582267 magnetization 

  free energy =  -0.462102552145E+03  energy without entropy=  -0.461842389232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.55676  -631.59202  -626.60939    -1.50581    -1.15968    -1.71227
  Hartree     4.89904     3.81693     3.69192    -0.69533    -0.36507    -0.53807
  E(xc)    -439.44190  -439.37986  -439.37482     0.03148    -0.00729     0.02546
  Local      21.61241    25.60431    25.51828     1.82237     0.78404     1.39574
  n-local   376.41306   376.41306   376.41306     0.00000     0.00000     0.00000
  augment    17.12468    17.12468    17.12468     0.00000     0.00000     0.00000
  Kinetic   622.68151   620.50777   619.69962    -0.92518     0.22098    -0.76963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82054     4.58338     8.55185    -1.27246    -0.52703    -1.59877
  in kB       3.08365     1.43918     2.68528    -0.39955    -0.16549    -0.50201
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.60 kB
  total pressure  =      5.00 kB
  Total+kin.     5.553       4.052       5.404      -0.664      -0.493      -0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10255214 eV

  energy  without entropy=     -461.84238923  energy(sigma->0) =     -461.97247069
 
 d Force =-0.7826315E-01[-0.102E+00,-0.541E-01]  d Energy =-0.7826993E-01 0.678E-05
 d Force =-0.9211297E-01[-0.141E+00,-0.433E-01]  d Ewald  =-0.9210782E-01-0.515E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2135


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.102552  see above
  kinetic energy EKIN   =        12.318575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.73 K)
  nose potential ES     =       -11.584547
  nose kinetic   EPS    =         0.016657
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351867 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3784: real time    0.5754
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        802.58        796.37

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time    6.0898: real time    6.4833


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5781: real time    1.5785
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7541: real time    1.7932

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.9446524E-01  (-0.1103288E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0585459 magnetization 

  free energy =  -0.462008086857E+03  energy without entropy=  -0.461748552343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0353: real time    1.0357
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2296: real time    1.2478

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9550172E-05  (-0.9555687E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0585647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  0.6763

  free energy =  -0.462008096408E+03  energy without entropy=  -0.461748567785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9841: real time    0.9843
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.1088: real time    1.1257

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8627694E-07  (-0.1660738E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0585647 magnetization 

  free energy =  -0.462008096494E+03  energy without entropy=  -0.461748567387E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0691: real time    0.0691
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.56670  -631.46240  -626.60746    -1.36378    -1.09725    -1.67341
  Hartree     4.87082     3.86905     3.69292    -0.65357    -0.30777    -0.53789
  E(xc)    -439.46161  -439.39595  -439.38769     0.03201    -0.00926     0.02528
  Local      21.64936    25.41001    25.52939     1.71597     0.58035     1.39326
  n-local   376.46542   376.46542   376.46542     0.00000     0.00000     0.00000
  augment    17.12743    17.12743    17.12743     0.00000     0.00000     0.00000
  Kinetic   622.81090   620.58653   619.64631    -0.95600     0.23393    -0.76002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98414     4.68859     8.55483    -1.22538    -0.60001    -1.55277
  in kB       3.13501     1.47221     2.68621    -0.38477    -0.18840    -0.48757
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.56 kB
  total pressure  =      4.99 kB
  Total+kin.     5.562       4.059       5.348      -0.636      -0.498      -0.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00809649 eV

  energy  without entropy=     -461.74856739  energy(sigma->0) =     -461.87833194
 
 d Force =-0.9447102E-01[-0.118E+00,-0.707E-01]  d Energy =-0.9445565E-01-0.154E-04
 d Force =-0.1216088E+00[-0.170E+00,-0.737E-01]  d Ewald  =-0.1216042E+00-0.459E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2170


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.008096  see above
  kinetic energy EKIN   =        12.072352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.08 K)
  nose potential ES     =       -11.462787
  nose kinetic   EPS    =         0.048352
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350179 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3775: real time    0.5683
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        803.01        797.15

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time    6.0912: real time    6.4782


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5666: real time    1.5668
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7427: real time    1.7813

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1084240E+00  (-0.1074508E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0589291 magnetization 

  free energy =  -0.461899672411E+03  energy without entropy=  -0.461640690528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1167
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0815: real time    1.0817
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2694: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8711619E-05  (-0.8683471E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0589635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.461899681123E+03  energy without entropy=  -0.461640705645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.9493: real time    0.9496
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0769: real time    1.0941

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4663798E-07  (-0.1686380E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0589635 magnetization 

  free energy =  -0.461899681169E+03  energy without entropy=  -0.461640704176E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0609
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.56496  -631.31952  -626.60463    -1.21321    -1.03032    -1.63936
  Hartree     4.84555     3.92442     3.69988    -0.60880    -0.24856    -0.53988
  E(xc)    -439.48338  -439.41492  -439.40201     0.03213    -0.01111     0.02504
  Local      21.67787    25.20060    25.52242     1.59496     0.37175     1.39713
  n-local   376.53332   376.53332   376.53332     0.00000     0.00000     0.00000
  augment    17.13067    17.13067    17.13067     0.00000     0.00000     0.00000
  Kinetic   622.93731   620.68042   619.60697    -0.98255     0.24411    -0.74565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.16489     4.82351     8.57514    -1.17747    -0.67413    -1.50271
  in kB       3.19177     1.51458     2.69259    -0.36973    -0.21168    -0.47185
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.50 kB
  total pressure  =      4.96 kB
  Total+kin.     5.558       4.056       5.277      -0.605      -0.501      -0.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89968117 eV

  energy  without entropy=     -461.64070418  energy(sigma->0) =     -461.77019267
 
 d Force =-0.1084246E+00[-0.131E+00,-0.854E-01]  d Energy =-0.1084153E+00-0.923E-05
 d Force =-0.1474782E+00[-0.194E+00,-0.101E+00]  d Ewald  =-0.1474735E+00-0.467E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.899681  see above
  kinetic energy EKIN   =        11.742898
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.85 K)
  nose potential ES     =       -11.281444
  nose kinetic   EPS    =         0.090235
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347993 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5814
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        802.73        797.66

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time    6.0757: real time    6.4676


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5324: real time    1.5326
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7083: real time    1.7482

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1195952E+00  (-0.1036184E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0593682 magnetization 

  free energy =  -0.461780085938E+03  energy without entropy=  -0.461521572378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2594

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6057783E-05  (-0.6075210E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0594124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  0.7750

  free energy =  -0.461780091996E+03  energy without entropy=  -0.461521581116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9839: real time    0.9844
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1131: real time    1.1266

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1815943E-07  (-0.1259670E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0594124 magnetization 

  free energy =  -0.461780092014E+03  energy without entropy=  -0.461521581673E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.55279  -631.16614  -626.60142    -1.05556    -0.95998    -1.61010
  Hartree     4.82403     3.98115     3.71128    -0.56148    -0.18831    -0.54391
  E(xc)    -439.50664  -439.43670  -439.41713     0.03191    -0.01284     0.02482
  Local      21.69787    24.98101    25.50001     1.46087     0.16140     1.40740
  n-local   376.61119   376.61119   376.61119     0.00000     0.00000     0.00000
  augment    17.13430    17.13430    17.13430     0.00000     0.00000     0.00000
  Kinetic   623.05912   620.78784   619.57989    -1.00489     0.25188    -0.72727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.35559     4.98116     8.60662    -1.12915    -0.74786    -1.44907
  in kB       3.25165     1.56408     2.70248    -0.35455    -0.23483    -0.45501
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.42 kB
  total pressure  =      4.93 kB
  Total+kin.     5.543       4.044       5.193      -0.571      -0.502      -0.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78009201 eV

  energy  without entropy=     -461.52158167  energy(sigma->0) =     -461.65083684
 
 d Force =-0.1195954E+00[-0.142E+00,-0.974E-01]  d Energy =-0.1195892E+00-0.620E-05
 d Force =-0.1687611E+00[-0.214E+00,-0.124E+00]  d Ewald  =-0.1687572E+00-0.391E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.780092  see above
  kinetic energy EKIN   =        11.347938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.57 K)
  nose potential ES     =       -11.048635
  nose kinetic   EPS    =         0.135352
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345438 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3749: real time    0.5699
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        803.28        797.73

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time    6.0471: real time    6.4450


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1244
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5825: real time    1.5828
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7583: real time    1.8029

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1276825E+00  (-0.1056121E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0598433 magnetization 

  free energy =  -0.461652409495E+03  energy without entropy=  -0.461394277266E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0701: real time    1.0704
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7920303E-05  (-0.7873158E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0598962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5941
  0.5941

  free energy =  -0.461652417415E+03  energy without entropy=  -0.461394287572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9507: real time    0.9509
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0783: real time    1.0948

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2422303E-07  (-0.1445363E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0598962 magnetization 

  free energy =  -0.461652417439E+03  energy without entropy=  -0.461394287350E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.53182  -631.00527  -626.59847    -0.89235    -0.88726    -1.58545
  Hartree     4.80502     4.03871     3.72774    -0.51206    -0.12780    -0.54982
  E(xc)    -439.53068  -439.46105  -439.43278     0.03141    -0.01448     0.02463
  Local      21.71173    24.75501    25.46287     1.31521    -0.04765     1.42401
  n-local   376.69875   376.69875   376.69875     0.00000     0.00000     0.00000
  augment    17.13822    17.13822    17.13822     0.00000     0.00000     0.00000
  Kinetic   623.17484   620.90680   619.56306    -1.02286     0.25727    -0.70581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.55457     5.15968     8.64789    -1.08065    -0.81992    -1.39245
  in kB       3.31413     1.62014     2.71543    -0.33932    -0.25745    -0.43723
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      4.88 kB
  Total+kin.     5.520       4.027       5.100      -0.536      -0.501      -0.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65241744 eV

  energy  without entropy=     -461.39428735  energy(sigma->0) =     -461.52335239
 
 d Force =-0.1276731E+00[-0.149E+00,-0.107E+00]  d Energy =-0.1276746E+00 0.143E-05
 d Force =-0.1847912E+00[-0.228E+00,-0.141E+00]  d Ewald  =-0.1847873E+00-0.396E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.652417  see above
  kinetic energy EKIN   =        10.907108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.88 K)
  nose potential ES     =       -10.774093
  nose kinetic   EPS    =         0.176764
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342638 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5756
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        803.67        797.66

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time    6.0864: real time    6.4776


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5587: real time    1.5589
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7343: real time    1.7700

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1324474E+00  (-0.9775642E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0603380 magnetization 

  free energy =  -0.461519970007E+03  energy without entropy=  -0.461262134850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7525354E-05  (-0.7537575E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0603957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  0.7554

  free energy =  -0.461519977533E+03  energy without entropy=  -0.461262140801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9280: real time    0.9281
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0536: real time    1.0708

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2170782E-07  (-0.1261102E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0603957 magnetization 

  free energy =  -0.461519977554E+03  energy without entropy=  -0.461262142181E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3339: real time    0.3344
    STRESS:  cpu time    0.1247: real time    0.1248
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.50390  -630.83996  -626.59654    -0.72506    -0.81305    -1.56511
  Hartree     4.78896     4.09539     3.74698    -0.46094    -0.06794    -0.55750
  E(xc)    -439.55470  -439.48743  -439.44901     0.03067    -0.01603     0.02444
  Local      21.72024    24.52758    25.41505     1.15976    -0.25242     1.44681
  n-local   376.79483   376.79483   376.79483     0.00000     0.00000     0.00000
  augment    17.14226    17.14226    17.14226     0.00000     0.00000     0.00000
  Kinetic   623.28275   621.03506   619.55385    -1.03670     0.26067    -0.68199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.75894     5.35624     8.69593    -1.03227    -0.88877    -1.33335
  in kB       3.37830     1.68186     2.73052    -0.32413    -0.27907    -0.41867
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.83 kB
  Total+kin.     5.492       4.006       5.001      -0.499      -0.499      -0.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51997755 eV

  energy  without entropy=     -461.26214218  energy(sigma->0) =     -461.39105987
 
 d Force =-0.1324636E+00[-0.153E+00,-0.112E+00]  d Energy =-0.1324399E+00-0.237E-04
 d Force =-0.1951740E+00[-0.237E+00,-0.154E+00]  d Ewald  =-0.1951701E+00-0.397E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.519978  see above
  kinetic energy EKIN   =        10.440330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.38 K)
  nose potential ES     =       -10.468684
  nose kinetic   EPS    =         0.208582
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339749 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3775: real time    0.5857
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        803.59        796.95

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    6.0393: real time    6.4246


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5016: real time    1.5019
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6775: real time    1.7178

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1339645E+00  (-0.8830925E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0608319 magnetization 

  free energy =  -0.461386012985E+03  energy without entropy=  -0.461128394566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0798: real time    1.0800
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2701: real time    1.2862

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6196387E-05  (-0.6185173E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0608968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6407
  0.6407

  free energy =  -0.461386019181E+03  energy without entropy=  -0.461128399712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8742: real time    0.8744
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0005: real time    1.0189

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.8061306E-08  (-0.1146187E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0608968 magnetization 

  free energy =  -0.461386019173E+03  energy without entropy=  -0.461128400019E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2935: real time    0.2936
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.47096  -630.67324  -626.59637    -0.55517    -0.73813    -1.54866
  Hartree     4.77441     4.15064     3.76980    -0.40877    -0.00930    -0.56671
  E(xc)    -439.57809  -439.51501  -439.46595     0.02971    -0.01747     0.02420
  Local      21.72624    24.30229    25.35750     0.99645    -0.45052     1.47543
  n-local   376.88447   376.88447   376.88447     0.00000     0.00000     0.00000
  augment    17.14630    17.14630    17.14630     0.00000     0.00000     0.00000
  Kinetic   623.38114   621.17098   619.54993    -1.04644     0.26228    -0.65660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.95202     5.55494     8.73418    -0.98421    -0.95315    -1.27235
  in kB       3.43893     1.74425     2.74253    -0.30904    -0.29929    -0.39952
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.78 kB
  Total+kin.     5.457       3.983       4.897      -0.462      -0.497      -0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38601917 eV

  energy  without entropy=     -461.12840002  energy(sigma->0) =     -461.25720960
 
 d Force =-0.1339837E+00[-0.153E+00,-0.115E+00]  d Energy =-0.1339584E+00-0.253E-04
 d Force =-0.1998268E+00[-0.239E+00,-0.160E+00]  d Ewald  =-0.1998226E+00-0.420E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.386019  see above
  kinetic energy EKIN   =         9.966374
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.65 K)
  nose potential ES     =       -10.143919
  nose kinetic   EPS    =         0.226717
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336847 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3733: real time    0.5946
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        804.14        797.66

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.989
     LOOP+:  cpu time    5.9361: real time    6.3332


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5141: real time    1.5144
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6900: real time    1.7268

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1324321E+00  (-0.8096708E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613269 magnetization 

  free energy =  -0.461253587033E+03  energy without entropy=  -0.460996112246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1125
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0576: real time    1.0579
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2639

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5425610E-05  (-0.5407238E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369

  free energy =  -0.461253592458E+03  energy without entropy=  -0.460996118735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8954: real time    0.8956
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0243: real time    1.0392

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1916578E-07  (-0.1093480E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613972 magnetization 

  free energy =  -0.461253592439E+03  energy without entropy=  -0.460996119338E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.43495  -630.50799  -626.59872    -0.38401    -0.66311    -1.53564
  Hartree     4.76169     4.20304     3.79404    -0.35583     0.04747    -0.57720
  E(xc)    -439.60039  -439.54270  -439.48358     0.02857    -0.01876     0.02389
  Local      21.73087    24.08349    25.29416     0.82700    -0.63976     1.50926
  n-local   376.98174   376.98174   376.98174     0.00000     0.00000     0.00000
  augment    17.15034    17.15034    17.15034     0.00000     0.00000     0.00000
  Kinetic   623.46858   621.31289   619.54899    -1.05249     0.26253    -0.63025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.14639     5.76933     8.77548    -0.93676    -1.01163    -1.20994
  in kB       3.49996     1.81157     2.75550    -0.29414    -0.31765    -0.37992
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.73 kB
  Total+kin.     5.424       3.963       4.794      -0.426      -0.494      -0.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25359244 eV

  energy  without entropy=     -460.99611934  energy(sigma->0) =     -461.12485589
 
 d Force =-0.1324013E+00[-0.150E+00,-0.114E+00]  d Energy =-0.1324267E+00 0.255E-04
 d Force =-0.1989055E+00[-0.236E+00,-0.161E+00]  d Ewald  =-0.1989011E+00-0.442E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.253592  see above
  kinetic energy EKIN   =         9.501864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.22 K)
  nose potential ES     =        -9.811489
  nose kinetic   EPS    =         0.229257
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333961 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3744: real time    0.5841
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        803.01        797.27

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.988
     LOOP+:  cpu time    5.9352: real time    6.3297


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1269
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5463: real time    1.5466
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7222: real time    1.7687

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1280063E+00  (-0.8094064E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618235 magnetization 

  free energy =  -0.461125586154E+03  energy without entropy=  -0.460868192135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0569: real time    1.0571
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6488086E-05  (-0.6496390E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881

  free energy =  -0.461125592642E+03  energy without entropy=  -0.460868200164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9051: real time    0.9054
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0320: real time    1.0543

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4409685E-08  (-0.1154510E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618896 magnetization 

  free energy =  -0.461125592646E+03  energy without entropy=  -0.460868199478E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3345
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2934: real time    0.2935
    FORHAR:  cpu time    0.2259: real time    0.2260
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.39774  -630.34689  -626.60428    -0.21285    -0.58848    -1.52553
  Hartree     4.74945     4.25183     3.82038    -0.30248     0.10183    -0.58873
  E(xc)    -439.62141  -439.56929  -439.50154     0.02723    -0.01988     0.02359
  Local      21.73702    23.87459    25.22597     0.65300    -0.81828     1.54759
  n-local   377.07423   377.07423   377.07423     0.00000     0.00000     0.00000
  augment    17.15433    17.15433    17.15433     0.00000     0.00000     0.00000
  Kinetic   623.54359   621.45897   619.54895    -1.05486     0.26151    -0.60345
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.32798     5.98628     8.80654    -0.88996    -1.06329    -1.14652
  in kB       3.55698     1.87969     2.76525    -0.27945    -0.33387    -0.36001
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.68 kB
  Total+kin.     5.390       3.946       4.693      -0.390      -0.490      -0.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12559265 eV

  energy  without entropy=     -460.86819948  energy(sigma->0) =     -460.99689606
 
 d Force =-0.1280230E+00[-0.145E+00,-0.111E+00]  d Energy =-0.1279998E+00-0.232E-04
 d Force =-0.1927575E+00[-0.228E+00,-0.157E+00]  d Ewald  =-0.1927528E+00-0.472E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2090


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.125593  see above
  kinetic energy EKIN   =         9.060701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.51 K)
  nose potential ES     =        -9.482858
  nose kinetic   EPS    =         0.216491
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331258 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3743: real time    0.5876
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        803.63        797.07

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
     LOOP+:  cpu time    5.9790: real time    6.3874


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5490: real time    1.5494
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7247: real time    1.7624

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1209768E+00  (-0.7929242E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623003 magnetization 

  free energy =  -0.461004615830E+03  energy without entropy=  -0.460747245157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6697155E-05  (-0.6696606E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159

  free energy =  -0.461004622528E+03  energy without entropy=  -0.460747251513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1146
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9026: real time    0.9027
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0303: real time    1.0460

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3008108E-07  (-0.1151955E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623608 magnetization 

  free energy =  -0.461004622558E+03  energy without entropy=  -0.460747252045E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0649
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2254: real time    0.2257
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.36104  -630.19233  -626.61366    -0.04279    -0.51458    -1.51781
  Hartree     4.73779     4.29612     3.84653    -0.24904     0.15339    -0.60108
  E(xc)    -439.64107  -439.59372  -439.51927     0.02574    -0.02085     0.02336
  Local      21.74599    23.67887    25.15677     0.47610    -0.98462     1.58966
  n-local   377.16327   377.16327   377.16327     0.00000     0.00000     0.00000
  augment    17.15815    17.15815    17.15815     0.00000     0.00000     0.00000
  Kinetic   623.60473   621.60733   619.54794    -1.05406     0.25948    -0.57656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.49633     6.20620     8.82824    -0.84405    -1.10720    -1.08244
  in kB       3.60984     1.94874     2.77206    -0.26503    -0.34766    -0.33989
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.63 kB
  Total+kin.     5.359       3.936       4.596      -0.355      -0.486      -0.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00462256 eV

  energy  without entropy=     -460.74725204  energy(sigma->0) =     -460.87593730
 
 d Force =-0.1209750E+00[-0.137E+00,-0.105E+00]  d Energy =-0.1209701E+00-0.493E-05
 d Force =-0.1818798E+00[-0.216E+00,-0.148E+00]  d Ewald  =-0.1818746E+00-0.515E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1413: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.004623  see above
  kinetic energy EKIN   =         8.654162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.88 K)
  nose potential ES     =        -9.168914
  nose kinetic   EPS    =         0.190648
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328727 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3745: real time    0.5951
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        803.20        796.95

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
     LOOP+:  cpu time    5.9929: real time    6.4083


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1539
    SETDIJ:  cpu time    0.0288: real time    0.0289
     EDDAV:  cpu time    1.6109: real time    1.6112
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7947: real time    1.8640

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1116030E+00  (-0.7862650E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0627380 magnetization 

  free energy =  -0.460893019501E+03  energy without entropy=  -0.460635620638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6174830E-05  (-0.6169101E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0627906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7238
  0.7238

  free energy =  -0.460893025675E+03  energy without entropy=  -0.460635626916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9283: real time    0.9285
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0522: real time    1.0711

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2112301E-08  (-0.1124740E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0627906 magnetization 

  free energy =  -0.460893025678E+03  energy without entropy=  -0.460635626371E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0744: real time    0.0744
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.32639  -630.04645  -626.62736     0.12518    -0.44164    -1.51200
  Hartree     4.72546     4.33504     3.87374    -0.19579     0.20179    -0.61396
  E(xc)    -439.65924  -439.61523  -439.53606     0.02410    -0.02170     0.02320
  Local      21.76023    23.49940    25.08650     0.29771    -1.13756     1.63459
  n-local   377.25139   377.25139   377.25139     0.00000     0.00000     0.00000
  augment    17.16166    17.16166    17.16166     0.00000     0.00000     0.00000
  Kinetic   623.65066   621.75647   619.54440    -1.05006     0.25646    -0.54993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.65229     6.43078     8.84278    -0.79886    -1.14264    -1.01811
  in kB       3.65881     2.01926     2.77663    -0.25084    -0.35879    -0.31969
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.59 kB
  Total+kin.     5.332       3.934       4.506      -0.321      -0.481      -0.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89302568 eV

  energy  without entropy=     -460.63562637  energy(sigma->0) =     -460.76432602
 
 d Force =-0.1116225E+00[-0.127E+00,-0.963E-01]  d Energy =-0.1115969E+00-0.257E-04
 d Force =-0.1668613E+00[-0.199E+00,-0.134E+00]  d Ewald  =-0.1668556E+00-0.569E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.893026  see above
  kinetic energy EKIN   =         8.290838
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.59 K)
  nose potential ES     =        -8.879695
  nose kinetic   EPS    =         0.155430
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326453 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5803
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        803.67        797.62

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
     LOOP+:  cpu time    6.1076: real time    6.5324


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1990
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5297: real time    1.5300
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7070: real time    1.8248

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1004534E+00  (-0.6828709E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0631274 magnetization 

  free energy =  -0.460792572299E+03  energy without entropy=  -0.460535101293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1130
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2659

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5287320E-05  (-0.5289176E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0631797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7069
  0.7069

  free energy =  -0.460792577587E+03  energy without entropy=  -0.460535105688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8517: real time    0.8520
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9792: real time    0.9948

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1412081E-07  (-0.8928529E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0631797 magnetization 

  free energy =  -0.460792577601E+03  energy without entropy=  -0.460535106334E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.29509  -629.91105  -626.64571     0.29018    -0.36977    -1.50763
  Hartree     4.71277     4.36833     3.89958    -0.14300     0.24691    -0.62723
  E(xc)    -439.67572  -439.63349  -439.55133     0.02235    -0.02243     0.02310
  Local      21.78055    23.33821    25.01873     0.11926    -1.27639     1.68157
  n-local   377.33075   377.33075   377.33075     0.00000     0.00000     0.00000
  augment    17.16488    17.16488    17.16488     0.00000     0.00000     0.00000
  Kinetic   623.68028   621.90506   619.53732    -1.04337     0.25263    -0.52374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.78692     6.65117     8.84271    -0.75458    -1.16905    -0.95394
  in kB       3.70109     2.08846     2.77661    -0.23694    -0.36708    -0.29954
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.56 kB
  Total+kin.     5.307       3.940       4.423      -0.289      -0.476      -0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79257760 eV

  energy  without entropy=     -460.53510633  energy(sigma->0) =     -460.66384197
 
 d Force =-0.1004583E+00[-0.115E+00,-0.858E-01]  d Energy =-0.1004481E+00-0.102E-04
 d Force =-0.1483388E+00[-0.179E+00,-0.117E+00]  d Ewald  =-0.1483331E+00-0.573E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.792578  see above
  kinetic energy EKIN   =         7.976851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.84 K)
  nose potential ES     =        -8.624172
  nose kinetic   EPS    =         0.115456
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324442 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3783: real time    0.5749
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        804.22        797.27

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.989
     LOOP+:  cpu time    5.9174: real time    6.3800


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1468
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4945: real time    1.4946
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6739: real time    1.7363

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.8778238E-01  (-0.6455977E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0634779 magnetization 

  free energy =  -0.460704795203E+03  energy without entropy=  -0.460447211410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1051: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0602: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2778

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4881884E-05  (-0.4875871E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737

  free energy =  -0.460704800085E+03  energy without entropy=  -0.460447219080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8145: real time    0.8147
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9415: real time    0.9574

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1707576E-08  (-0.8422566E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635205 magnetization 

  free energy =  -0.460704800087E+03  energy without entropy=  -0.460447217601E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2254: real time    0.2255
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26823  -629.78771  -626.66896     0.45146    -0.29901    -1.50428
  Hartree     4.69860     4.39501     3.92559    -0.09085     0.28853    -0.64059
  E(xc)    -439.69014  -439.64852  -439.56464     0.02053    -0.02300     0.02300
  Local      21.80890    23.19792    24.95270    -0.05808    -1.40041     1.72957
  n-local   377.40148   377.40148   377.40148     0.00000     0.00000     0.00000
  augment    17.16772    17.16772    17.16772     0.00000     0.00000     0.00000
  Kinetic   623.69273   622.05205   619.52569    -1.03393     0.24792    -0.49810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.89956     6.86644     8.82808    -0.71087    -1.18597    -0.89040
  in kB       3.73646     2.15606     2.77201    -0.22321    -0.37240    -0.27959
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.53 kB
  Total+kin.     5.287       3.954       4.347      -0.258      -0.471      -0.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70480009 eV

  energy  without entropy=     -460.44721760  energy(sigma->0) =     -460.57600884
 
 d Force =-0.8779045E-01[-0.102E+00,-0.737E-01]  d Energy =-0.8777751E-01-0.129E-04
 d Force =-0.1269668E+00[-0.157E+00,-0.970E-01]  d Ewald  =-0.1269608E+00-0.601E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1412: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.704800  see above
  kinetic energy EKIN   =         7.716465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.75 K)
  nose potential ES     =        -8.410100
  nose kinetic   EPS    =         0.075680
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322755 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3744: real time    0.5643
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        803.98        797.62

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
     LOOP+:  cpu time    5.8505: real time    6.2398


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1320
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5776: real time    1.5779
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7565: real time    1.8046

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.7394794E-01  (-0.7753134E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0637693 magnetization 

  free energy =  -0.460630852148E+03  energy without entropy=  -0.460373121391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1170
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0469: real time    1.0471
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2381: real time    1.2584

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8422940E-05  (-0.8439341E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0638006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142

  free energy =  -0.460630860571E+03  energy without entropy=  -0.460373130516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9151: real time    0.9154
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0422: real time    1.0618

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5702668E-07  (-0.1355480E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0638006 magnetization 

  free energy =  -0.460630860628E+03  energy without entropy=  -0.460373130947E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2942
    FORHAR:  cpu time    0.2259: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24666  -629.67769  -626.69716     0.60832    -0.22933    -1.50158
  Hartree     4.68336     4.41538     3.94930    -0.03953     0.32653    -0.65383
  E(xc)    -439.70201  -439.66053  -439.57576     0.01864    -0.02340     0.02287
  Local      21.84553    23.07946    24.89166    -0.23301    -1.50929     1.77764
  n-local   377.46164   377.46164   377.46164     0.00000     0.00000     0.00000
  augment    17.17006    17.17006    17.17006     0.00000     0.00000     0.00000
  Kinetic   623.68733   622.19615   619.50884    -1.02224     0.24248    -0.47301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.98775     7.07297     8.79710    -0.66782    -1.19302    -0.82791
  in kB       3.76415     2.22091     2.76228    -0.20969    -0.37461    -0.25996
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.59 kB
  total pressure  =      4.51 kB
  Total+kin.     5.270       3.976       4.278      -0.229      -0.465      -0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63086063 eV

  energy  without entropy=     -460.37313095  energy(sigma->0) =     -460.50199579
 
 d Force =-0.7396837E-01[-0.876E-01,-0.603E-01]  d Energy =-0.7393946E-01-0.289E-04
 d Force =-0.1033951E+00[-0.132E+00,-0.743E-01]  d Ewald  =-0.1033890E+00-0.606E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1411: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.630861  see above
  kinetic energy EKIN   =         7.512469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.41 K)
  nose potential ES     =        -8.243911
  nose kinetic   EPS    =         0.040863
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321439 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3747: real time    0.5709
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        804.02        796.99

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.992
     LOOP+:  cpu time    6.0185: real time    6.4312


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1878
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    1.5888: real time    1.5891
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7798: real time    1.8737

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.5936069E-01  (-0.9153954E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0639915 magnetization 

  free energy =  -0.460571499883E+03  energy without entropy=  -0.460313587305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0676: real time    1.0680
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2746

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1042767E-04  (-0.1041576E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0640166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.460571510310E+03  energy without entropy=  -0.460313601245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9513: real time    0.9515
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0783: real time    1.0956

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8078678E-07  (-0.1594330E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0640166 magnetization 

  free energy =  -0.460571510391E+03  energy without entropy=  -0.460313599279E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0667
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2942
    FORHAR:  cpu time    0.2253: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23100  -629.58204  -626.73022     0.76015    -0.16064    -1.49921
  Hartree     4.66583     4.42818     3.97277     0.01075     0.36084    -0.66681
  E(xc)    -439.71077  -439.66978  -439.58457     0.01670    -0.02360     0.02269
  Local      21.89213    22.98513    24.83401    -0.40445    -1.60283     1.82483
  n-local   377.50867   377.50867   377.50867     0.00000     0.00000     0.00000
  augment    17.17185    17.17185    17.17185     0.00000     0.00000     0.00000
  Kinetic   623.66339   622.33680   619.48623    -1.00820     0.23619    -0.44831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.04861     7.26732     8.74725    -0.62504    -1.19004    -0.76682
  in kB       3.78326     2.28193     2.74663    -0.19626    -0.37367    -0.24078
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.49 kB
  Total+kin.     5.256       4.006       4.216      -0.200      -0.459      -0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.57151039 eV

  energy  without entropy=     -460.31359928  energy(sigma->0) =     -460.44255483
 
 d Force =-0.5935553E-01[-0.727E-01,-0.460E-01]  d Energy =-0.5935024E-01-0.529E-05
 d Force =-0.7825948E-01[-0.107E+00,-0.498E-01]  d Ewald  =-0.7825354E-01-0.593E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.571510  see above
  kinetic energy EKIN   =         7.366547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.87 K)
  nose potential ES     =        -8.130644
  nose kinetic   EPS    =         0.015120
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320487 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3729: real time    0.5597
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        804.26        797.30

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.994
     LOOP+:  cpu time    6.0940: real time    6.5132


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1238
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5716: real time    1.5719
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7489: real time    1.7910

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4435934E-01  (-0.8874432E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0641450 magnetization 

  free energy =  -0.460527150968E+03  energy without entropy=  -0.460269026898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1050: real time    0.1243
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0456: real time    1.0459
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2439: real time    1.2648

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1049325E-04  (-0.1050999E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0641650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925

  free energy =  -0.460527161461E+03  energy without entropy=  -0.460269035104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9672: real time    0.9681
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0944: real time    1.1112

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1002995E-06  (-0.1526607E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0641650 magnetization 

  free energy =  -0.460527161562E+03  energy without entropy=  -0.460269037301E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.22165  -629.50155  -626.76791     0.90634    -0.09281    -1.49691
  Hartree     4.64694     4.43451     3.99346     0.05992     0.39151    -0.67930
  E(xc)    -439.71599  -439.67648  -439.59112     0.01475    -0.02362     0.02248
  Local      21.94797    22.91445    24.78271    -0.57130    -1.68112     1.87017
  n-local   377.54579   377.54579   377.54579     0.00000     0.00000     0.00000
  augment    17.17306    17.17306    17.17306     0.00000     0.00000     0.00000
  Kinetic   623.62069   622.47317   619.45804    -0.99220     0.22918    -0.42401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.08532     7.45146     8.68254    -0.58249    -1.17686    -0.70757
  in kB       3.79478     2.33975     2.72631    -0.18290    -0.36953    -0.22218
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.53 kB
  total pressure  =      4.48 kB
  Total+kin.     5.246       4.044       4.163      -0.173      -0.452      -0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52716156 eV

  energy  without entropy=     -460.26903730  energy(sigma->0) =     -460.39809943
 
 d Force =-0.4436586E-01[-0.576E-01,-0.311E-01]  d Energy =-0.4434883E-01-0.170E-04
 d Force =-0.5215564E-01[-0.802E-01,-0.241E-01]  d Ewald  =-0.5214993E-01-0.571E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2153


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.527162  see above
  kinetic energy EKIN   =         7.279536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.17 K)
  nose potential ES     =        -8.073903
  nose kinetic   EPS    =         0.001571
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319958 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3781: real time    0.5947
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        804.53        797.73

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
     LOOP+:  cpu time    6.0753: real time    6.5001


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1186
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5653: real time    1.5655
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7405: real time    1.7789

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2928324E-01  (-0.7195026E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0642413 magnetization 

  free energy =  -0.460497878226E+03  energy without entropy=  -0.460239507009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1247
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0584: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2769

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6614814E-05  (-0.6598827E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0642503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6611
  0.6611

  free energy =  -0.460497884841E+03  energy without entropy=  -0.460239517978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8845: real time    0.8847
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0145: real time    1.0307

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3041350E-07  (-0.1173935E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0642503 magnetization 

  free energy =  -0.460497884871E+03  energy without entropy=  -0.460239515126E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.21884  -629.43681  -626.80979     1.04632    -0.02569    -1.49446
  Hartree     4.62544     4.43247     4.01372     0.10774     0.41854    -0.69108
  E(xc)    -439.71748  -439.68079  -439.59553     0.01278    -0.02346     0.02219
  Local      22.01445    22.86985    24.73550    -0.73254    -1.74425     1.91255
  n-local   377.57334   377.57334   377.57334     0.00000     0.00000     0.00000
  augment    17.17372    17.17372    17.17372     0.00000     0.00000     0.00000
  Kinetic   623.55888   622.60516   619.42415    -0.97402     0.22132    -0.39984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.09801     7.62545     8.60362    -0.53971    -1.15355    -0.65064
  in kB       3.79877     2.39439     2.70153    -0.16947    -0.36221    -0.20430
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.52 kB
  total pressure  =      4.48 kB
  Total+kin.     5.241       4.092       4.119      -0.148      -0.445      -0.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49788487 eV

  energy  without entropy=     -460.23951513  energy(sigma->0) =     -460.36870000
 
 d Force =-0.2929681E-01[-0.425E-01,-0.161E-01]  d Energy =-0.2927669E-01-0.201E-04
 d Force =-0.2567146E-01[-0.537E-01, 0.232E-02]  d Ewald  =-0.2566601E-01-0.544E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.497885  see above
  kinetic energy EKIN   =         7.251778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.31 K)
  nose potential ES     =        -8.075838
  nose kinetic   EPS    =         0.002091
  ---------------------------------------------------
  total energy   ETOTAL =      -461.319853 eV

  maximum distance moved by ions :      0.98E-03

    WAVPRE:  cpu time    0.3799: real time    0.6097
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        804.69        797.85

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.999
     LOOP+:  cpu time    5.9883: real time    6.4290


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5833: real time    1.5835
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7596: real time    1.7983

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1439401E-01  (-0.7293923E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0642677 magnetization 

  free energy =  -0.460483490833E+03  energy without entropy=  -0.460224844119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0475: real time    1.0477
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2290: real time    1.2612

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6877336E-05  (-0.6870825E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0642682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7331
  0.7331

  free energy =  -0.460483497710E+03  energy without entropy=  -0.460224849939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1085
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9070: real time    0.9072
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0238: real time    1.0430

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5118318E-07  (-0.1080476E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0642682 magnetization 

  free energy =  -0.460483497761E+03  energy without entropy=  -0.460224851635E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.22257  -629.38824  -626.85529     1.17952     0.04088    -1.49171
  Hartree     4.60252     4.42404     4.03132     0.15403     0.44187    -0.70200
  E(xc)    -439.71536  -439.68274  -439.59793     0.01085    -0.02315     0.02184
  Local      22.09028    22.84940    24.69458    -0.88707    -1.79242     1.95107
  n-local   377.59064   377.59064   377.59064     0.00000     0.00000     0.00000
  augment    17.17382    17.17382    17.17382     0.00000     0.00000     0.00000
  Kinetic   623.47798   622.73242   619.38512    -0.95386     0.21262    -0.37576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.08583     7.78785     8.51077    -0.49653    -1.12019    -0.59657
  in kB       3.79494     2.44538     2.67238    -0.15591    -0.35174    -0.18732
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.52 kB
  total pressure  =      4.49 kB
  Total+kin.     5.241       4.147       4.083      -0.123      -0.437      -0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48349776 eV

  energy  without entropy=     -460.22485164  energy(sigma->0) =     -460.35417470
 
 d Force =-0.1442750E-01[-0.278E-01,-0.107E-02]  d Energy =-0.1438711E-01-0.404E-04
 d Force = 0.6379519E-03[-0.275E-01, 0.288E-01]  d Ewald  = 0.6428067E-03-0.485E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.483498  see above
  kinetic energy EKIN   =         7.283270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.29 K)
  nose potential ES     =        -8.137135
  nose kinetic   EPS    =         0.017171
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320193 eV

  maximum distance moved by ions :      0.99E-03

    WAVPRE:  cpu time    0.3773: real time    0.6169
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        804.61        797.46

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.001
     LOOP+:  cpu time    5.9939: real time    6.4283


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5706: real time    1.5710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7477: real time    1.7825

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2026950E-04  (-0.7343993E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0642318 magnetization 

  free energy =  -0.460483477441E+03  energy without entropy=  -0.460224518829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0482: real time    1.0483
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2384: real time    1.2554

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6480677E-05  (-0.6453312E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0642238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.460483483921E+03  energy without entropy=  -0.460224531974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8609: real time    0.8613
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9873: real time    1.0038

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2926799E-07  (-0.1093837E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0642238 magnetization 

  free energy =  -0.460483483951E+03  energy without entropy=  -0.460224528288E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23265  -629.35606  -626.90360     1.30531     0.10708    -1.48857
  Hartree     4.57711     4.40737     4.04825     0.19860     0.46159    -0.71197
  E(xc)    -439.70993  -439.68228  -439.59830     0.00898    -0.02269     0.02140
  Local      22.17635    22.85492    24.65770    -1.03382    -1.82594     1.98473
  n-local   377.59491   377.59491   377.59491     0.00000     0.00000     0.00000
  augment    17.17339    17.17339    17.17339     0.00000     0.00000     0.00000
  Kinetic   623.37783   622.85513   619.34153    -0.93157     0.20308    -0.35139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.04551     7.93589     8.40237    -0.45250    -1.07689    -0.54580
  in kB       3.78228     2.49187     2.63834    -0.14209    -0.33814    -0.17138
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.53 kB
  total pressure  =      4.50 kB
  Total+kin.     5.243       4.211       4.055      -0.098      -0.428      -0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48348395 eV

  energy  without entropy=     -460.22452829  energy(sigma->0) =     -460.35400612
 
 d Force =-0.5740980E-04[-0.136E-01, 0.135E-01]  d Energy =-0.1381073E-04-0.436E-04
 d Force = 0.2621458E-01[-0.236E-02, 0.548E-01]  d Ewald  = 0.2621832E-01-0.375E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.483484  see above
  kinetic energy EKIN   =         7.373681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.10 K)
  nose potential ES     =        -8.257017
  nose kinetic   EPS    =         0.045872
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320948 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3795: real time    0.6105
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6406.02 KBytes
  max/ min on nodes  :        805.16        797.50

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.003
     LOOP+:  cpu time    6.0419: real time    6.4390


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5184: real time    1.5190
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6939: real time    1.7347

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1355346E-01  (-0.7483817E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0641391 magnetization 

  free energy =  -0.460497037377E+03  energy without entropy=  -0.460237738983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0578: real time    1.0580
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4962849E-05  (-0.4962288E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0641226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384

  free energy =  -0.460497042340E+03  energy without entropy=  -0.460237742551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8312: real time    0.8316
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9608: real time    0.9770

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.4659978E-07  (-0.8539817E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0641226 magnetization 

  free energy =  -0.460497042387E+03  energy without entropy=  -0.460237744625E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0653
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24874  -629.34033  -626.95377     1.42304     0.17305    -1.48499
  Hartree     4.55055     4.38436     4.06311     0.24122     0.47779    -0.72078
  E(xc)    -439.70168  -439.67928  -439.59651     0.00721    -0.02210     0.02088
  Local      22.27086    22.88411    24.62592    -1.17167    -1.84537     2.01264
  n-local   377.59256   377.59256   377.59256     0.00000     0.00000     0.00000
  augment    17.17250    17.17250    17.17250     0.00000     0.00000     0.00000
  Kinetic   623.25887   622.97314   619.29445    -0.90723     0.19279    -0.32681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.98343     8.07556     8.28677    -0.40743    -1.02383    -0.49907
  in kB       3.76279     2.53572     2.60204    -0.12793    -0.32148    -0.15671
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.52 kB
  Total+kin.     5.251       4.284       4.037      -0.075      -0.420      -0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49704239 eV

  energy  without entropy=     -460.23774463  energy(sigma->0) =     -460.36739351
 
 d Force = 0.1355099E-01[-0.441E-03, 0.275E-01]  d Energy = 0.1355844E-01-0.744E-05
 d Force = 0.5052210E-01[ 0.213E-01, 0.798E-01]  d Ewald  = 0.5052540E-01-0.330E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.497042  see above
  kinetic energy EKIN   =         7.522346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.72 K)
  nose potential ES     =        -8.433250
  nose kinetic   EPS    =         0.085889
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322058 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3787: real time    0.5907
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6404.02 KBytes
  max/ min on nodes  :        804.77        797.38

    ORTHCH:  cpu time    0.1011: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
     LOOP+:  cpu time    5.8963: real time    6.2807


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5584: real time    1.5586
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7340: real time    1.7729

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2611451E-01  (-0.8526742E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0639968 magnetization 

  free energy =  -0.460523156853E+03  energy without entropy=  -0.460263480638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0497: real time    1.0499
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2428: real time    1.2613

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5594550E-05  (-0.5574439E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0639680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499

  free energy =  -0.460523162448E+03  energy without entropy=  -0.460263490218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8944: real time    0.8946
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0370

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3640798E-07  (-0.1027685E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0639680 magnetization 

  free energy =  -0.460523162484E+03  energy without entropy=  -0.460263487804E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1234: real time    0.1235
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.27029  -629.34093  -627.00464     1.53199     0.23893    -1.48101
  Hartree     4.52194     4.35351     4.07749     0.28170     0.49060    -0.72830
  E(xc)    -439.69115  -439.67380  -439.59230     0.00552    -0.02137     0.02026
  Local      22.37415    22.93789    24.59704    -1.29957    -1.85129     2.03384
  n-local   377.56931   377.56931   377.56931     0.00000     0.00000     0.00000
  augment    17.17118    17.17118    17.17118     0.00000     0.00000     0.00000
  Kinetic   623.12136   623.08674   619.24492    -0.88066     0.18173    -0.30164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.88501     8.19241     8.15150    -0.36101    -0.96140    -0.45684
  in kB       3.73189     2.57241     2.55957    -0.11336    -0.30188    -0.14345
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.59 kB
  total pressure  =      4.55 kB
  Total+kin.     5.259       4.361       4.026      -0.053      -0.411      -0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52316248 eV

  energy  without entropy=     -460.26348780  energy(sigma->0) =     -460.39332514
 
 d Force = 0.2610173E-01[ 0.116E-01, 0.406E-01]  d Energy = 0.2612010E-01-0.184E-04
 d Force = 0.7301635E-01[ 0.429E-01, 0.103E+00]  d Ewald  = 0.7301851E-01-0.216E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.523162  see above
  kinetic energy EKIN   =         7.728084
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.11 K)
  nose potential ES     =        -8.662162
  nose kinetic   EPS    =         0.133704
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323536 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3772: real time    0.5797
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        804.77        796.52

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.008
     LOOP+:  cpu time    5.9852: real time    6.3693


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.3826: real time    1.3829
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5589: real time    1.5985

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.3733688E-01  (-0.7422645E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0637985 magnetization 

  free energy =  -0.460560499324E+03  energy without entropy=  -0.460300411794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0574: real time    1.0576
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2873550E-05  (-0.2860828E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0637662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305

  free energy =  -0.460560502198E+03  energy without entropy=  -0.460300414696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1056: real time    0.1292
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8049: real time    0.8053
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9388: real time    0.9617

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.2106799E-07  (-0.5354804E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0637662 magnetization 

  free energy =  -0.460560502219E+03  energy without entropy=  -0.460300416298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.29662  -629.35755  -627.05484     1.63139     0.30482    -1.47670
  Hartree     4.49274     4.31676     4.09058     0.31990     0.50011    -0.73441
  E(xc)    -439.67885  -439.66607  -439.58541     0.00394    -0.02053     0.01956
  Local      22.48383    23.01356    24.57115    -1.41648    -1.84444     2.04763
  n-local   377.53941   377.53941   377.53941     0.00000     0.00000     0.00000
  augment    17.16950    17.16950    17.16950     0.00000     0.00000     0.00000
  Kinetic   622.96633   623.19587   619.19458    -0.85194     0.17008    -0.27602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.76485     8.29998     8.01347    -0.31319    -0.88996    -0.41994
  in kB       3.69416     2.60619     2.51623    -0.09834    -0.27945    -0.13186
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.58 kB
  Total+kin.     5.272       4.448       4.027      -0.031      -0.402      -0.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56050222 eV

  energy  without entropy=     -460.30041630  energy(sigma->0) =     -460.43045926
 
 d Force = 0.3734325E-01[ 0.222E-01, 0.525E-01]  d Energy = 0.3733973E-01 0.351E-05
 d Force = 0.9315752E-01[ 0.618E-01, 0.124E+00]  d Ewald  = 0.9315825E-01-0.727E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2129


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.560502  see above
  kinetic energy EKIN   =         7.989011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.21 K)
  nose potential ES     =        -8.938671
  nose kinetic   EPS    =         0.184848
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325315 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3783: real time    0.5874
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        804.53        796.99

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
     LOOP+:  cpu time    5.7331: real time    6.1266


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1162
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5938: real time    1.5941
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7693: real time    1.8057

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4693689E-01  (-0.8580239E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0635737 magnetization 

  free energy =  -0.460607439088E+03  energy without entropy=  -0.460346901836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9852520E-05  (-0.9821035E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0635314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390

  free energy =  -0.460607448941E+03  energy without entropy=  -0.460346917904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1075
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0412: real time    1.0415
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1625: real time    1.1776

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1023468E-06  (-0.1782812E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0635314 magnetization 

  free energy =  -0.460607449043E+03  energy without entropy=  -0.460346915232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.32687  -629.38970  -627.10282     1.72039     0.37077    -1.47225
  Hartree     4.46239     4.27289     4.10388     0.35544     0.50647    -0.73903
  E(xc)    -439.66517  -439.65663  -439.57560     0.00243    -0.01958     0.01874
  Local      22.59936    23.11137    24.54580    -1.52116    -1.82556     2.05330
  n-local   377.50342   377.50342   377.50342     0.00000     0.00000     0.00000
  augment    17.16755    17.16755    17.16755     0.00000     0.00000     0.00000
  Kinetic   622.79464   623.30099   619.14500    -0.82072     0.15792    -0.24969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.62384     8.39841     7.87574    -0.26362    -0.81000    -0.38895
  in kB       3.64988     2.63710     2.47298    -0.08278    -0.25434    -0.12213
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.62 kB
  Total+kin.     5.290       4.542       4.039      -0.010      -0.393      -0.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60744904 eV

  energy  without entropy=     -460.34691523  energy(sigma->0) =     -460.47718214
 
 d Force = 0.4697101E-01[ 0.311E-01, 0.628E-01]  d Energy = 0.4694682E-01 0.242E-04
 d Force = 0.1103825E+00[ 0.777E-01, 0.143E+00]  d Ewald  = 0.1103816E+00 0.952E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.607449  see above
  kinetic energy EKIN   =         8.302176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.94 K)
  nose potential ES     =        -9.256333
  nose kinetic   EPS    =         0.234256
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327350 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3785: real time    0.5642
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        804.84        797.27

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
     LOOP+:  cpu time    6.1828: real time    6.5466


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1247
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5946: real time    1.5948
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7709: real time    1.8144

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5480006E-01  (-0.8651776E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0633093 magnetization 

  free energy =  -0.460662249003E+03  energy without entropy=  -0.460401232482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0709: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2661: real time    1.2844

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9346064E-05  (-0.9341205E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  0.6721

  free energy =  -0.460662258349E+03  energy without entropy=  -0.460401241959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0067: real time    1.0069
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1339: real time    1.1482

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1373064E-06  (-0.1599511E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632586 magnetization 

  free energy =  -0.460662258486E+03  energy without entropy=  -0.460401243669E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3341: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.36004  -629.43667  -627.14684     1.79808     0.43679    -1.46790
  Hartree     4.43259     4.22412     4.11660     0.38803     0.50978    -0.74208
  E(xc)    -439.65030  -439.64611  -439.56278     0.00102    -0.01854     0.01780
  Local      22.71748    23.22792    24.52079    -1.61245    -1.79555     2.05038
  n-local   377.45948   377.45948   377.45948     0.00000     0.00000     0.00000
  augment    17.16533    17.16533    17.16533     0.00000     0.00000     0.00000
  Kinetic   622.60846   623.40139   619.09810    -0.78706     0.14552    -0.22297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.46149     8.48396     7.73918    -0.21238    -0.72199    -0.36478
  in kB       3.59890     2.66396     2.43010    -0.06669    -0.22670    -0.11454
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.67 kB
  Total+kin.     5.311       4.643       4.062       0.010      -0.384      -0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66225849 eV

  energy  without entropy=     -460.40124367  energy(sigma->0) =     -460.53175108
 
 d Force = 0.5479074E-01[ 0.381E-01, 0.714E-01]  d Energy = 0.5480944E-01-0.187E-04
 d Force = 0.1241687E+00[ 0.899E-01, 0.158E+00]  d Ewald  = 0.1241666E+00 0.207E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2150


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.662258  see above
  kinetic energy EKIN   =         8.663284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.16 K)
  nose potential ES     =        -9.607413
  nose kinetic   EPS    =         0.276723
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329665 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3779: real time    0.5804
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        804.49        797.11

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.013
     LOOP+:  cpu time    6.1628: real time    6.5658


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5160: real time    1.5163
       DOS:  cpu time    0.0023: real time    0.0123
    CHARGE:  cpu time    0.0598: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6926: real time    1.7430

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6056877E-01  (-0.8755622E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0630133 magnetization 

  free energy =  -0.460722827119E+03  energy without entropy=  -0.460461295161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0705: real time    1.0708
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2721

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5990995E-05  (-0.5927427E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0629592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6082
  0.6082

  free energy =  -0.460722833110E+03  energy without entropy=  -0.460461307579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1208
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8840: real time    0.8842
       DOS:  cpu time    0.0023: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    1.0149: real time    1.0361

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3281866E-07  (-0.1254212E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0629592 magnetization 

  free energy =  -0.460722833143E+03  energy without entropy=  -0.460461305069E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0636
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.39501  -629.49753  -627.18500     1.86350     0.50281    -1.46396
  Hartree     4.40281     4.16944     4.13061     0.41735     0.51025    -0.74358
  E(xc)    -439.63422  -439.63524  -439.54698    -0.00029    -0.01738     0.01672
  Local      22.83704    23.36265    24.49309    -1.68922    -1.75539     2.03851
  n-local   377.40818   377.40818   377.40818     0.00000     0.00000     0.00000
  augment    17.16292    17.16292    17.16292     0.00000     0.00000     0.00000
  Kinetic   622.40930   623.49764   619.05577    -0.75069     0.13305    -0.19567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.27954     8.55656     7.60710    -0.15936    -0.62667    -0.34799
  in kB       3.54177     2.68676     2.38863    -0.05004    -0.19677    -0.10927
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.73 kB
  Total+kin.     5.336       4.749       4.097       0.030      -0.376      -0.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72283314 eV

  energy  without entropy=     -460.46130507  energy(sigma->0) =     -460.59206911
 
 d Force = 0.6055576E-01[ 0.430E-01, 0.781E-01]  d Energy = 0.6057466E-01-0.189E-04
 d Force = 0.1339866E+00[ 0.980E-01, 0.170E+00]  d Ewald  = 0.1339829E+00 0.374E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0115

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.722833  see above
  kinetic energy EKIN   =         9.066227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.68 K)
  nose potential ES     =        -9.982993
  nose kinetic   EPS    =         0.307428
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332171 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5924
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        804.49        797.77

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.015
     LOOP+:  cpu time    5.9418: real time    6.3763


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1250
    SETDIJ:  cpu time    0.0263: real time    0.0289
     EDDAV:  cpu time    1.5931: real time    1.5941
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7691: real time    1.8176

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.6394421E-01  (-0.9664933E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0627140 magnetization 

  free energy =  -0.460786777316E+03  energy without entropy=  -0.460524703077E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0831: real time    1.0834
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.2907

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9827022E-05  (-0.9807811E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0626526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174

  free energy =  -0.460786787143E+03  energy without entropy=  -0.460524716482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0194: real time    1.0197
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1469: real time    1.1632

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1121439E-06  (-0.1676398E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0626526 magnetization 

  free energy =  -0.460786787255E+03  energy without entropy=  -0.460524716971E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.43052  -629.57110  -627.21526     1.91566     0.56871    -1.46084
  Hartree     4.37489     4.11119     4.14524     0.44318     0.50798    -0.74342
  E(xc)    -439.61681  -439.62461  -439.52866    -0.00147    -0.01614     0.01548
  Local      22.95412    23.51148    24.46226    -1.75056    -1.70630     2.01750
  n-local   377.35451   377.35451   377.35451     0.00000     0.00000     0.00000
  augment    17.16046    17.16046    17.16046     0.00000     0.00000     0.00000
  Kinetic   622.20043   623.58926   619.02030    -0.71166     0.12087    -0.16824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.08559     8.61970     7.48736    -0.10484    -0.52488    -0.33952
  in kB       3.48087     2.70658     2.35103    -0.03292    -0.16481    -0.10661
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.79 kB
  Total+kin.     5.365       4.859       4.144       0.047      -0.368      -0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78678725 eV

  energy  without entropy=     -460.52471697  energy(sigma->0) =     -460.65575211
 
 d Force = 0.6399151E-01[ 0.454E-01, 0.826E-01]  d Energy = 0.6395411E-01 0.374E-04
 d Force = 0.1393460E+00[ 0.101E+00, 0.177E+00]  d Ewald  = 0.1393406E+00 0.546E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.786787  see above
  kinetic energy EKIN   =         9.502639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.24 K)
  nose potential ES     =       -10.373124
  nose kinetic   EPS    =         0.322505
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334768 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5845
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        804.77        797.11

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.016
     LOOP+:  cpu time    6.1808: real time    6.6016


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.6011: real time    1.6015
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7760: real time    1.8146

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.6492450E-01  (-0.1018763E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0624111 magnetization 

  free energy =  -0.460851711638E+03  energy without entropy=  -0.460589072041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0842: real time    1.0844
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2745: real time    1.2919

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8941659E-05  (-0.8906324E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0623403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.460851720580E+03  energy without entropy=  -0.460589083811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0052: real time    1.0054
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1326: real time    1.1465

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8221332E-07  (-0.1584188E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0623403 magnetization 

  free energy =  -0.460851720662E+03  energy without entropy=  -0.460589083092E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.46527  -629.65595  -627.23549     1.95361     0.63428    -1.45902
  Hartree     4.34846     4.04862     4.16230     0.46510     0.50329    -0.74174
  E(xc)    -439.59812  -439.61467  -439.50885    -0.00249    -0.01482     0.01405
  Local      23.06693    23.67305    24.42533    -1.79529    -1.64956     1.98740
  n-local   377.29763   377.29763   377.29763     0.00000     0.00000     0.00000
  augment    17.15798    17.15798    17.15798     0.00000     0.00000     0.00000
  Kinetic   621.98467   623.67625   618.99328    -0.66967     0.10909    -0.14057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.88079     8.67142     7.38068    -0.04874    -0.41772    -0.33989
  in kB       3.41656     2.72282     2.31753    -0.01530    -0.13116    -0.10672
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.86 kB
  Total+kin.     5.396       4.971       4.202       0.064      -0.361      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85172066 eV

  energy  without entropy=     -460.58908309  energy(sigma->0) =     -460.72040188
 
 d Force = 0.6494153E-01[ 0.454E-01, 0.845E-01]  d Energy = 0.6493341E-01 0.812E-05
 d Force = 0.1398235E+00[ 0.999E-01, 0.180E+00]  d Ewald  = 0.1398164E+00 0.711E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2489


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.851721  see above
  kinetic energy EKIN   =         9.961672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.50 K)
  nose potential ES     =       -10.767034
  nose kinetic   EPS    =         0.319597
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337486 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5526
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        804.30        797.66

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.016
     LOOP+:  cpu time    6.1730: real time    6.5720


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5173: real time    1.5176
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6934: real time    1.7327

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6323722E-01  (-0.1213923E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0621046 magnetization 

  free energy =  -0.460914957798E+03  energy without entropy=  -0.460651733798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1149
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6382268E-05  (-0.6345107E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0620378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528

  free energy =  -0.460914964181E+03  energy without entropy=  -0.460651743639E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8996: real time    0.8998
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0243: real time    1.0410

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.7230256E-07  (-0.1221096E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0620378 magnetization 

  free energy =  -0.460914964253E+03  energy without entropy=  -0.460651743256E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.49789  -629.75037  -627.24355     1.97641     0.69922    -1.45903
  Hartree     4.32555     3.98423     4.18141     0.48280     0.49639    -0.73863
  E(xc)    -439.57836  -439.60550  -439.48908    -0.00330    -0.01344     0.01243
  Local      23.17097    23.84244    24.38157    -1.82258    -1.58664     1.94864
  n-local   377.24042   377.24042   377.24042     0.00000     0.00000     0.00000
  augment    17.15561    17.15561    17.15561     0.00000     0.00000     0.00000
  Kinetic   621.76637   623.75805   618.97700    -0.62489     0.09809    -0.11317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.67116     8.71339     7.29188     0.00844    -0.30639    -0.34976
  in kB       3.35074     2.73600     2.28965     0.00265    -0.09621    -0.10983
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.93 kB
  Total+kin.     5.430       5.083       4.270       0.079      -0.355      -0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91496425 eV

  energy  without entropy=     -460.65174326  energy(sigma->0) =     -460.78335375
 
 d Force = 0.6327250E-01[ 0.426E-01, 0.839E-01]  d Energy = 0.6324359E-01 0.289E-04
 d Force = 0.1351189E+00[ 0.931E-01, 0.177E+00]  d Ewald  = 0.1351102E+00 0.869E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.914964  see above
  kinetic energy EKIN   =        10.429830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.05 K)
  nose potential ES     =       -11.153396
  nose kinetic   EPS    =         0.298316
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340214 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3740: real time    0.5844
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.91        797.30

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.016
     LOOP+:  cpu time    5.9523: real time    6.3504


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5786: real time    1.5788
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7543: real time    1.7900

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5896193E-01  (-0.1417459E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0618282 magnetization 

  free energy =  -0.460973926115E+03  energy without entropy=  -0.460710112456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0798: real time    1.0801
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2715: real time    1.2899

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1236954E-04  (-0.1233673E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0617537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483

  free energy =  -0.460973938484E+03  energy without entropy=  -0.460710130546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0043: real time    1.0046
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1307: real time    1.1471

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1644607E-06  (-0.2253488E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0617537 magnetization 

  free energy =  -0.460973938649E+03  energy without entropy=  -0.460710129556E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3334: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2941
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.52705  -629.85246  -627.23737     1.98321     0.76316    -1.46150
  Hartree     4.30605     3.91779     4.20413     0.49607     0.48761    -0.73418
  E(xc)    -439.55817  -439.59696  -439.47122    -0.00395    -0.01203     0.01063
  Local      23.26400    24.01717    24.32843    -1.83184    -1.51898     1.90175
  n-local   377.18044   377.18044   377.18044     0.00000     0.00000     0.00000
  augment    17.15334    17.15334    17.15334     0.00000     0.00000     0.00000
  Kinetic   621.54918   623.83475   618.97266    -0.57723     0.08799    -0.08615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.45630     8.74258     7.21892     0.06627    -0.19225    -0.36945
  in kB       3.28327     2.74516     2.26674     0.02081    -0.06037    -0.11601
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.00 kB
  Total+kin.     5.462       5.190       4.344       0.092      -0.349      -0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97393865 eV

  energy  without entropy=     -460.71012956  energy(sigma->0) =     -460.84203410
 
 d Force = 0.5897766E-01[ 0.374E-01, 0.806E-01]  d Energy = 0.5897440E-01 0.326E-05
 d Force = 0.1250784E+00[ 0.810E-01, 0.169E+00]  d Ewald  = 0.1250682E+00 0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.973939  see above
  kinetic energy EKIN   =        10.891162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.38 K)
  nose potential ES     =       -11.520658
  nose kinetic   EPS    =         0.260509
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342926 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.5736
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.75        797.34

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.016
     LOOP+:  cpu time    6.1396: real time    6.5203


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6154: real time    1.6157
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7910: real time    1.8295

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5209723E-01  (-0.1129731E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0615587 magnetization 

  free energy =  -0.461026035713E+03  energy without entropy=  -0.460761639405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0701: real time    1.0704
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1278021E-04  (-0.1270635E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5637
  0.5637

  free energy =  -0.461026048493E+03  energy without entropy=  -0.460761659692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1097
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1882: real time    1.2002

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1315170E-06  (-0.2265122E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614927 magnetization 

  free energy =  -0.461026048624E+03  energy without entropy=  -0.460761656647E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.55145  -629.96010  -627.21506     1.97336     0.82563    -1.46704
  Hartree     4.29146     3.85164     4.22999     0.50458     0.47716    -0.72859
  E(xc)    -439.53865  -439.58881  -439.45698    -0.00448    -0.01061     0.00870
  Local      23.34203    24.19204    24.26549    -1.82257    -1.44811     1.84777
  n-local   377.12944   377.12944   377.12944     0.00000     0.00000     0.00000
  augment    17.15127    17.15127    17.15127     0.00000     0.00000     0.00000
  Kinetic   621.33845   623.90568   618.98157    -0.52700     0.07926    -0.05996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25106     8.76966     7.17424     0.12389    -0.07668    -0.39912
  in kB       3.21883     2.75367     2.25271     0.03890    -0.02408    -0.12532
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      5.07 kB
  Total+kin.     5.494       5.292       4.424       0.103      -0.344      -0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02604862 eV

  energy  without entropy=     -460.76165665  energy(sigma->0) =     -460.89385264
 
 d Force = 0.5211288E-01[ 0.295E-01, 0.747E-01]  d Energy = 0.5210998E-01 0.290E-05
 d Force = 0.1097401E+00[ 0.637E-01, 0.156E+00]  d Ewald  = 0.1097288E+00 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.026049  see above
  kinetic energy EKIN   =        11.327737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.95 K)
  nose potential ES     =       -11.857445
  nose kinetic   EPS    =         0.210255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345502 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.6005
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        803.98        797.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time    6.2284: real time    6.6419


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5815: real time    1.5818
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7567: real time    1.7937

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4273111E-01  (-0.1042006E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0613364 magnetization 

  free energy =  -0.461068779605E+03  energy without entropy=  -0.460803820567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0701: real time    1.0702
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1159182E-04  (-0.1153625E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0612734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  0.6086

  free energy =  -0.461068791197E+03  energy without entropy=  -0.460803835064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0046: real time    1.0049
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1324: real time    1.1469

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1411809E-06  (-0.2166343E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0612734 magnetization 

  free energy =  -0.461068791338E+03  energy without entropy=  -0.460803835632E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.56995  -630.07103  -627.17499     1.94638     0.88610    -1.47629
  Hartree     4.28221     3.78585     4.26041     0.50816     0.46533    -0.72229
  E(xc)    -439.52113  -439.58099  -439.44735    -0.00494    -0.00919     0.00671
  Local      23.40244    24.36400    24.19054    -1.79472    -1.37551     1.78807
  n-local   377.08647   377.08647   377.08647     0.00000     0.00000     0.00000
  augment    17.14953    17.14953    17.14953     0.00000     0.00000     0.00000
  Kinetic   621.13853   623.97105   619.00448    -0.47425     0.07192    -0.03478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05662     8.79339     7.15760     0.18062     0.03865    -0.43859
  in kB       3.15777     2.76112     2.24748     0.05671     0.01214    -0.13772
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.42 kB
  total pressure  =      5.14 kB
  Total+kin.     5.522       5.385       4.508       0.111      -0.338      -0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06879134 eV

  energy  without entropy=     -460.80383563  energy(sigma->0) =     -460.93631349
 
 d Force = 0.4275334E-01[ 0.193E-01, 0.663E-01]  d Energy = 0.4274271E-01 0.106E-04
 d Force = 0.8938447E-01[ 0.416E-01, 0.137E+00]  d Ewald  = 0.8937162E-01 0.129E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2122


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.068791  see above
  kinetic energy EKIN   =        11.720449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.15 K)
  nose potential ES     =       -12.152995
  nose kinetic   EPS    =         0.153511
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347826 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5748
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.98        796.95

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time    6.1328: real time    6.5181


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1260
    SETDIJ:  cpu time    0.0263: real time    0.0374
     EDDAV:  cpu time    1.5784: real time    1.5790
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7539: real time    1.8108

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3118062E-01  (-0.1155304E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611693 magnetization 

  free energy =  -0.461099971815E+03  energy without entropy=  -0.460834476777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0702: real time    1.0703
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1845183E-04  (-0.1840673E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663

  free energy =  -0.461099990266E+03  energy without entropy=  -0.460834503836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1316: real time    1.1317
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2824

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2211646E-06  (-0.3132413E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611103 magnetization 

  free energy =  -0.461099990488E+03  energy without entropy=  -0.460834499159E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0657
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.58165  -630.18292  -627.11593     1.90208     0.94395    -1.48986
  Hartree     4.27917     3.72262     4.29511     0.50668     0.45238    -0.71544
  E(xc)    -439.50692  -439.57381  -439.44235    -0.00538    -0.00785     0.00468
  Local      23.44251    24.52801    24.10310    -1.74862    -1.30278     1.72414
  n-local   377.05160   377.05160   377.05160     0.00000     0.00000     0.00000
  augment    17.14825    17.14825    17.14825     0.00000     0.00000     0.00000
  Kinetic   620.95452   624.03017   619.04233    -0.41946     0.06632    -0.01108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.87598     8.81242     7.17061     0.23531     0.15202    -0.48755
  in kB       3.10105     2.76710     2.25157     0.07389     0.04773    -0.15309
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.49 kB
  total pressure  =      5.20 kB
  Total+kin.     5.544       5.464       4.590       0.117      -0.332      -0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09999049 eV

  energy  without entropy=     -460.83449916  energy(sigma->0) =     -460.96724482
 
 d Force = 0.3121338E-01[ 0.699E-02, 0.554E-01]  d Energy = 0.3119915E-01 0.142E-04
 d Force = 0.6454799E-01[ 0.152E-01, 0.114E+00]  d Ewald  = 0.6453472E-01 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.099990  see above
  kinetic energy EKIN   =        12.050421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.40 K)
  nose potential ES     =       -12.397629
  nose kinetic   EPS    =         0.097413
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349785 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3787: real time    0.5907
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        802.81        796.21

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
     LOOP+:  cpu time    6.2634: real time    6.6852


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.6278: real time    1.6280
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.8040: real time    1.8420

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1796405E-01  (-0.1281572E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0610521 magnetization 

  free energy =  -0.461117954314E+03  energy without entropy=  -0.460851963662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0846: real time    1.0849
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2761: real time    1.2918

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1638062E-04  (-0.1632264E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0610056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625

  free energy =  -0.461117970694E+03  energy without entropy=  -0.460851980896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1415: real time    1.1417
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2703: real time    1.2869

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1748708E-06  (-0.2884001E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0610056 magnetization 

  free energy =  -0.461117970869E+03  energy without entropy=  -0.460851983000E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.58589  -630.29348  -627.03716     1.84060     0.99854    -1.50824
  Hartree     4.28264     3.66217     4.33497     0.50026     0.43882    -0.70863
  E(xc)    -439.49681  -439.56801  -439.44126    -0.00576    -0.00667     0.00267
  Local      23.46040    24.68137    24.00194    -1.68508    -1.23145     1.65799
  n-local   377.02358   377.02358   377.02358     0.00000     0.00000     0.00000
  augment    17.14745    17.14745    17.14745     0.00000     0.00000     0.00000
  Kinetic   620.79082   624.08255   619.09462    -0.36284     0.06228     0.01116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.71070     8.82414     7.21265     0.28717     0.26152    -0.54505
  in kB       3.04915     2.77077     2.26477     0.09017     0.08212    -0.17115
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.55 kB
  total pressure  =      5.25 kB
  Total+kin.     5.555       5.525       4.667       0.120      -0.325      -0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11797087 eV

  energy  without entropy=     -460.85198300  energy(sigma->0) =     -460.98497693
 
 d Force = 0.1799161E-01[-0.676E-02, 0.427E-01]  d Energy = 0.1798038E-01 0.112E-04
 d Force = 0.3603619E-01[-0.144E-01, 0.865E-01]  d Ewald  = 0.3602286E-01 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.117971  see above
  kinetic energy EKIN   =        12.300634
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.17 K)
  nose potential ES     =       -12.583219
  nose kinetic   EPS    =         0.049287
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351269 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3785: real time    0.6034
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6394.84 KBytes
  max/ min on nodes  :        802.89        795.98

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.009
     LOOP+:  cpu time    6.3339: real time    6.7425


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1248
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5648: real time    1.5650
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7406: real time    1.7857

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3604957E-02  (-0.1133552E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0610006 magnetization 

  free energy =  -0.461121575651E+03  energy without entropy=  -0.460855127118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0832: real time    1.0834
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2760: real time    1.2962

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1122641E-04  (-0.1115496E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0609671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5911
  0.5911

  free energy =  -0.461121586877E+03  energy without entropy=  -0.460855147556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0391: real time    1.0393
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1641: real time    1.1797

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8041388E-07  (-0.2356228E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0609671 magnetization 

  free energy =  -0.461121586958E+03  energy without entropy=  -0.460855141747E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0640
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.58236  -630.40054  -626.93851     1.76239     1.04919    -1.53184
  Hartree     4.29317     3.60617     4.37935     0.48880     0.42476    -0.70203
  E(xc)    -439.49079  -439.56445  -439.44335    -0.00605    -0.00574     0.00069
  Local      23.45441    24.82032    23.88763    -1.60509    -1.16287     1.59142
  n-local   377.00220   377.00220   377.00220     0.00000     0.00000     0.00000
  augment    17.14720    17.14720    17.14720     0.00000     0.00000     0.00000
  Kinetic   620.65217   624.12722   619.16081    -0.30507     0.06017     0.03163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56451     8.82662     7.28382     0.33498     0.36552    -0.61012
  in kB       3.00325     2.77155     2.28711     0.10518     0.11477    -0.19158
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.60 kB
  total pressure  =      5.28 kB
  Total+kin.     5.554       5.564       4.736       0.121      -0.317      -0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12158696 eV

  energy  without entropy=     -460.85514175  energy(sigma->0) =     -460.98836435
 
 d Force = 0.3625760E-02[-0.215E-01, 0.287E-01]  d Energy = 0.3616089E-02 0.967E-05
 d Force = 0.4904012E-02[-0.464E-01, 0.562E-01]  d Ewald  = 0.4890332E-02 0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.121587  see above
  kinetic energy EKIN   =        12.457488
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.05 K)
  nose potential ES     =       -12.703603
  nose kinetic   EPS    =         0.015523
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352179 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3786: real time    0.5859
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        802.46        796.41

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time    6.1567: real time    6.5800


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1168
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.6124: real time    1.6126
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7899: real time    1.8245

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1132882E-01  (-0.1220890E-03)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0610291 magnetization 

  free energy =  -0.461110258056E+03  energy without entropy=  -0.460843403005E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0950: real time    1.0952
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2851: real time    1.3023

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1916345E-04  (-0.1913685E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0610024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158

  free energy =  -0.461110277219E+03  energy without entropy=  -0.460843418815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0343
     EDDAV:  cpu time    1.1537: real time    1.1553
       DOS:  cpu time    0.0024: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.2804: real time    1.3070

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.2038428E-06  (-0.3279313E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0610024 magnetization 

  free energy =  -0.461110277423E+03  energy without entropy=  -0.460843422604E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0683
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2958
    FORHAR:  cpu time    0.2259: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.57115  -630.50218  -626.82047     1.66827     1.09524    -1.56088
  Hartree     4.31074     3.55487     4.42858     0.47266     0.41062    -0.69623
  E(xc)    -439.48809  -439.56376  -439.44832    -0.00620    -0.00507    -0.00126
  Local      23.42400    24.94285    23.76028    -1.51038    -1.09820     1.52676
  n-local   377.00136   377.00136   377.00136     0.00000     0.00000     0.00000
  augment    17.14752    17.14752    17.14752     0.00000     0.00000     0.00000
  Kinetic   620.54200   624.16403   619.23917    -0.24646     0.05965     0.05040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45488     8.83320     7.39663     0.37788     0.46224    -0.68120
  in kB       2.96883     2.77362     2.32254     0.11865     0.14514    -0.21390
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.62 kB
  total pressure  =      5.31 kB
  Total+kin.     5.544       5.582       4.799       0.119      -0.307      -0.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11027742 eV

  energy  without entropy=     -460.84342260  energy(sigma->0) =     -460.97685001
 
 d Force =-0.1127593E-01[-0.365E-01, 0.139E-01]  d Energy =-0.1130953E-01 0.336E-04
 d Force =-0.2760629E-01[-0.792E-01, 0.240E-01]  d Ewald  =-0.2761942E-01 0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2128


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.110277  see above
  kinetic energy EKIN   =        12.512225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.75 K)
  nose potential ES     =       -12.754919
  nose kinetic   EPS    =         0.000547
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352425 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3789: real time    0.5723
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        802.42        796.48

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time    6.3341: real time    6.7452


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6150: real time    1.6153
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7907: real time    1.8284

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2607014E-01  (-0.1216522E-03)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0611117 magnetization 

  free energy =  -0.461084207081E+03  energy without entropy=  -0.460816979525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1741
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0826: real time    1.0828
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3324: real time    1.3512

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1720857E-04  (-0.1715960E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0611025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.461084224290E+03  energy without entropy=  -0.460817006568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1511: real time    1.1514
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2811: real time    1.3022

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.1646881E-06  (-0.3027992E-06)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0611025 magnetization 

  free energy =  -0.461084224454E+03  energy without entropy=  -0.460816999184E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0781: real time    0.0781
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.55268  -630.59682  -626.68414     1.55940     1.13609    -1.59541
  Hartree     4.33499     3.50962     4.48213     0.45208     0.39644    -0.69148
  E(xc)    -439.48769  -439.56610  -439.45631    -0.00620    -0.00468    -0.00322
  Local      23.36944    25.04639    23.62128    -1.40273    -1.03844     1.46605
  n-local   377.01534   377.01534   377.01534     0.00000     0.00000     0.00000
  augment    17.14836    17.14836    17.14836     0.00000     0.00000     0.00000
  Kinetic   620.46332   624.19245   619.32773    -0.18792     0.06102     0.06735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37958     8.83775     7.54288     0.41463     0.55043    -0.75670
  in kB       2.94518     2.77505     2.36846     0.13019     0.17283    -0.23760
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.62 kB
  total pressure  =      5.32 kB
  Total+kin.     5.522       5.576       4.851       0.115      -0.295      -0.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08422445 eV

  energy  without entropy=     -460.81699918  energy(sigma->0) =     -460.95061182
 
 d Force =-0.2606911E-01[-0.512E-01,-0.929E-03]  d Energy =-0.2605297E-01-0.161E-04
 d Force =-0.6015154E-01[-0.112E+00,-0.868E-02]  d Ewald  =-0.6016406E-01 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2402


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.084224  see above
  kinetic energy EKIN   =        12.461913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.19 K)
  nose potential ES     =       -12.735819
  nose kinetic   EPS    =         0.006071
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352060 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3797: real time    0.6220
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        802.50        795.98

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time    6.4784: real time    6.9640


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1258
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5712: real time    1.5714
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7469: real time    1.7922

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4009630E-01  (-0.1251299E-03)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0612623 magnetization 

  free energy =  -0.461044127990E+03  energy without entropy=  -0.460776568794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0708: real time    1.0711
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1470799E-04  (-0.1464351E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0612712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757

  free energy =  -0.461044142698E+03  energy without entropy=  -0.460776579943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0940: real time    1.0944
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2195: real time    1.2459

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1278468E-06  (-0.2778226E-06)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0612712 magnetization 

  free energy =  -0.461044142826E+03  energy without entropy=  -0.460776584820E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.52775  -630.68329  -626.53122     1.43724     1.17117    -1.63527
  Hartree     4.36576     3.47025     4.53948     0.42755     0.38247    -0.68838
  E(xc)    -439.48895  -439.57122  -439.46741    -0.00610    -0.00452    -0.00514
  Local      23.29160    25.13038    23.47257    -1.28443    -0.98414     1.41161
  n-local   377.04064   377.04064   377.04064     0.00000     0.00000     0.00000
  augment    17.14976    17.14976    17.14976     0.00000     0.00000     0.00000
  Kinetic   620.41765   624.21243   619.42343    -0.12980     0.06381     0.08267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33721     8.83745     7.71575     0.44446     0.62879    -0.83451
  in kB       2.93188     2.77496     2.42274     0.13956     0.19744    -0.26204
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.60 kB
  total pressure  =      5.31 kB
  Total+kin.     5.489       5.547       4.890       0.110      -0.281      -0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04414283 eV

  energy  without entropy=     -460.77658482  energy(sigma->0) =     -460.91036382
 
 d Force =-0.4006229E-01[-0.648E-01,-0.153E-01]  d Energy =-0.4008163E-01 0.193E-04
 d Force =-0.9136935E-01[-0.142E+00,-0.405E-01]  d Ewald  =-0.9138096E-01 0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2158


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.044143  see above
  kinetic energy EKIN   =        12.309834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.46 K)
  nose potential ES     =       -12.647543
  nose kinetic   EPS    =         0.030827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351024 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3799: real time    0.6155
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        802.38        796.17

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time    6.2136: real time    6.6726


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5921: real time    1.5923
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7677: real time    1.8043

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.5259049E-01  (-0.1372975E-03)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0614807 magnetization 

  free energy =  -0.460991552207E+03  energy without entropy=  -0.460723681109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1094
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0826: real time    1.0828
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2718: real time    1.2863

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1660811E-04  (-0.1659715E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0614909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892

  free energy =  -0.460991568815E+03  energy without entropy=  -0.460723708152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.1303: real time    1.1307
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2544: real time    1.2730

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1648727E-06  (-0.2953256E-06)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0614909 magnetization 

  free energy =  -0.460991568980E+03  energy without entropy=  -0.460723700542E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.49748  -630.76085  -626.36394     1.30347     1.20003    -1.68010
  Hartree     4.40205     3.43713     4.59986     0.39938     0.36875    -0.68703
  E(xc)    -439.49210  -439.57871  -439.48104    -0.00603    -0.00452    -0.00689
  Local      23.19306    25.19430    23.31624    -1.15767    -0.93594     1.36505
  n-local   377.07311   377.07311   377.07311     0.00000     0.00000     0.00000
  augment    17.15154    17.15154    17.15154     0.00000     0.00000     0.00000
  Kinetic   620.40495   624.22365   619.52374    -0.07272     0.06825     0.09644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32365     8.82867     7.90803     0.46643     0.69658    -0.91251
  in kB       2.92762     2.77220     2.48312     0.14646     0.21872    -0.28653
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.56 kB
  total pressure  =      5.28 kB
  Total+kin.     5.443       5.494       4.916       0.102      -0.265      -0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99156898 eV

  energy  without entropy=     -460.72370054  energy(sigma->0) =     -460.85763476
 
 d Force =-0.5262445E-01[-0.769E-01,-0.284E-01]  d Energy =-0.5257385E-01-0.506E-04
 d Force =-0.1199780E+00[-0.170E+00,-0.701E-01]  d Ewald  =-0.1199887E+00 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.991569  see above
  kinetic energy EKIN   =        12.065090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.86 K)
  nose potential ES     =       -12.493834
  nose kinetic   EPS    =         0.070818
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349495 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3782: real time    0.5629
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        803.20        796.80

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time    6.2825: real time    6.6605


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5912: real time    1.5915
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7668: real time    1.8091

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.6324589E-01  (-0.1237710E-03)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0617247 magnetization 

  free energy =  -0.460928322921E+03  energy without entropy=  -0.460660162309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1514053E-04  (-0.1511473E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0617565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  0.7591

  free energy =  -0.460928338061E+03  energy without entropy=  -0.460660170636E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1159
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0838: real time    1.0840
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2113: real time    1.2291

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1162125E-06  (-0.2734669E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0617565 magnetization 

  free energy =  -0.460928338178E+03  energy without entropy=  -0.460660176447E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2954
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.46326  -630.82922  -626.18491     1.15996     1.22235    -1.72933
  Hartree     4.44383     3.41025     4.66241     0.36826     0.35574    -0.68801
  E(xc)    -439.49797  -439.58812  -439.49578    -0.00605    -0.00459    -0.00837
  Local      23.07603    25.23844    23.15482    -1.02506    -0.89436     1.32835
  n-local   377.12454   377.12454   377.12454     0.00000     0.00000     0.00000
  augment    17.15370    17.15370    17.15370     0.00000     0.00000     0.00000
  Kinetic   620.42400   624.22663   619.62573    -0.01688     0.07384     0.10895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34938     8.82473     8.12902     0.48023     0.75299    -0.98841
  in kB       2.93570     2.77096     2.55251     0.15079     0.23644    -0.31036
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.50 kB
  total pressure  =      5.25 kB
  Total+kin.     5.391       5.425       4.932       0.093      -0.247      -0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92833818 eV

  energy  without entropy=     -460.66017645  energy(sigma->0) =     -460.79425731
 
 d Force =-0.6325127E-01[-0.868E-01,-0.397E-01]  d Energy =-0.6323080E-01-0.205E-04
 d Force =-0.1448823E+00[-0.193E+00,-0.964E-01]  d Ewald  =-0.1448920E+00 0.967E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.928338  see above
  kinetic energy EKIN   =        11.741550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.80 K)
  nose potential ES     =       -12.280721
  nose kinetic   EPS    =         0.120033
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347476 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3788: real time    0.5690
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.52        796.91

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time    6.2313: real time    6.6071


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1187
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5173: real time    1.5175
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6937: real time    1.7317

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.7157502E-01  (-0.1098640E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0620223 magnetization 

  free energy =  -0.460856763043E+03  energy without entropy=  -0.460588301717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0839: real time    1.0842
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2729: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7200370E-05  (-0.7166983E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0620633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  0.6963

  free energy =  -0.460856770244E+03  energy without entropy=  -0.460588318157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9325: real time    0.9328
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0565: real time    1.0735

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.2314664E-09  (-0.1531371E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0620633 magnetization 

  free energy =  -0.460856770244E+03  energy without entropy=  -0.460588309473E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2264: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.42660  -630.88854  -625.99701     1.00867     1.23789    -1.78225
  Hartree     4.48917     3.38879     4.72656     0.33461     0.34334    -0.69125
  E(xc)    -439.50739  -439.59901  -439.51008    -0.00614    -0.00472    -0.00964
  Local      22.94517    25.26464    22.99028    -0.88879    -0.85941     1.30243
  n-local   377.17948   377.17948   377.17948     0.00000     0.00000     0.00000
  augment    17.15618    17.15618    17.15618     0.00000     0.00000     0.00000
  Kinetic   620.47268   624.22111   619.72713     0.03691     0.08080     0.12028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39719     8.81115     8.36105     0.48525     0.79790    -1.06042
  in kB       2.95071     2.76670     2.62537     0.15237     0.25054    -0.33297
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.42 kB
  total pressure  =      5.20 kB
  Total+kin.     5.331       5.338       4.938       0.083      -0.228      -0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85677024 eV

  energy  without entropy=     -460.58830947  energy(sigma->0) =     -460.72253986
 
 d Force =-0.7160141E-01[-0.944E-01,-0.488E-01]  d Energy =-0.7156793E-01-0.335E-04
 d Force =-0.1652184E+00[-0.212E+00,-0.118E+00]  d Ewald  =-0.1652272E+00 0.880E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.856770  see above
  kinetic energy EKIN   =        11.356348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.84 K)
  nose potential ES     =       -12.016174
  nose kinetic   EPS    =         0.171469
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345128 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3788: real time    0.5741
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.40        796.60

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time    6.0116: real time    6.3891


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1169
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.6065: real time    1.6067
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7815: real time    1.8183

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.7732295E-01  (-0.1043511E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0623543 magnetization 

  free energy =  -0.460779447293E+03  energy without entropy=  -0.460510685483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1174733E-04  (-0.1169728E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0623985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558

  free energy =  -0.460779459040E+03  energy without entropy=  -0.460510684435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0054: real time    1.0056
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1308: real time    1.1491

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2900470E-07  (-0.2270318E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0623985 magnetization 

  free energy =  -0.460779459069E+03  energy without entropy=  -0.460510692418E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2258: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.38914  -630.93934  -625.80326     0.85157     1.24657    -1.83802
  Hartree     4.53820     3.37292     4.79075     0.29903     0.33159    -0.69719
  E(xc)    -439.52057  -439.61110  -439.52289    -0.00630    -0.00497    -0.01076
  Local      22.80305    25.27400    22.82608    -0.75130    -0.83069     1.28871
  n-local   377.23718   377.23718   377.23718     0.00000     0.00000     0.00000
  augment    17.15888    17.15888    17.15888     0.00000     0.00000     0.00000
  Kinetic   620.54795   624.20770   619.82496     0.08854     0.08859     0.13058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.46406     8.78875     8.60021     0.48153     0.83108    -1.12668
  in kB       2.97171     2.75966     2.70046     0.15120     0.26096    -0.35378
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      5.15 kB
  Total+kin.     5.266       5.238       4.934       0.072      -0.209      -0.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77945907 eV

  energy  without entropy=     -460.51069242  energy(sigma->0) =     -460.64507574
 
 d Force =-0.7732744E-01[-0.991E-01,-0.556E-01]  d Energy =-0.7731117E-01-0.163E-04
 d Force =-0.1803980E+00[-0.225E+00,-0.135E+00]  d Ewald  =-0.1804057E+00 0.770E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.779459  see above
  kinetic energy EKIN   =        10.928381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.54 K)
  nose potential ES     =       -11.709685
  nose kinetic   EPS    =         0.218223
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342540 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5834
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        804.18        796.80

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time    6.1490: real time    6.5572


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5824: real time    1.5826
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7585: real time    1.7979

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.8034259E-01  (-0.1004404E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0626986 magnetization 

  free energy =  -0.460699116446E+03  energy without entropy=  -0.460430025604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0706: real time    1.0709
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9713176E-05  (-0.9725621E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0627500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7511
  0.7511

  free energy =  -0.460699126159E+03  energy without entropy=  -0.460430038044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0404: real time    1.0406
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1648: real time    1.1790

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6275104E-07  (-0.1710137E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0627500 magnetization 

  free energy =  -0.460699126222E+03  energy without entropy=  -0.460430032848E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.35248  -630.98245  -625.60668     0.69059     1.24842    -1.89571
  Hartree     4.58850     3.36136     4.85498     0.26199     0.32030    -0.70556
  E(xc)    -439.53685  -439.62409  -439.53411    -0.00652    -0.00538    -0.01178
  Local      22.65488    25.26952    22.66393    -0.61442    -0.80789     1.28736
  n-local   377.30325   377.30325   377.30325     0.00000     0.00000     0.00000
  augment    17.16172    17.16172    17.16172     0.00000     0.00000     0.00000
  Kinetic   620.64658   624.18635   619.91687     0.13726     0.09733     0.14000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.55409     8.76415     8.84846     0.46889     0.85278    -1.18569
  in kB       2.99998     2.75194     2.77841     0.14723     0.26777    -0.37231
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.09 kB
  Total+kin.     5.200       5.131       4.926       0.060      -0.190      -0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69912622 eV

  energy  without entropy=     -460.43003285  energy(sigma->0) =     -460.56457953
 
 d Force =-0.8032738E-01[-0.101E+00,-0.595E-01]  d Energy =-0.8033285E-01 0.547E-05
 d Force =-0.1901260E+00[-0.233E+00,-0.147E+00]  d Ewald  =-0.1901322E+00 0.621E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.699126  see above
  kinetic energy EKIN   =        10.476648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.50 K)
  nose potential ES     =       -11.371804
  nose kinetic   EPS    =         0.254462
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339820 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5819
    FEWALD:  cpu time    0.0238: real time    0.0245

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        805.16        797.15

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time    6.1819: real time    6.5740


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5509: real time    1.5512
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7268: real time    1.7663

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.8074625E-01  (-0.9847906E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0630530 magnetization 

  free energy =  -0.460618379910E+03  energy without entropy=  -0.460348948285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0845: real time    1.0847
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2768: real time    1.2945

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8001040E-05  (-0.7946670E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0631124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6457
  0.6457

  free energy =  -0.460618387911E+03  energy without entropy=  -0.460348944772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    0.9168: real time    0.9178
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0459: real time    1.0666

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4600224E-08  (-0.1672862E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0631124 magnetization 

  free energy =  -0.460618387916E+03  energy without entropy=  -0.460348951638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.31814  -631.01892  -625.41016     0.52756     1.24355    -1.95436
  Hartree     4.64056     3.35418     4.91738     0.22405     0.30953    -0.71656
  E(xc)    -439.55497  -439.63765  -439.54434    -0.00685    -0.00595    -0.01263
  Local      22.50265    25.25291    22.50780    -0.48010    -0.79043     1.29903
  n-local   377.36867   377.36867   377.36867     0.00000     0.00000     0.00000
  augment    17.16465    17.16465    17.16465     0.00000     0.00000     0.00000
  Kinetic   620.76514   624.15765   619.99998     0.18305     0.10661     0.14850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65705     8.72998     9.09248     0.44772     0.86331    -1.23602
  in kB       3.03231     2.74121     2.85503     0.14058     0.27108    -0.38811
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.02 kB
  Total+kin.     5.135       5.019       4.914       0.048      -0.171      -0.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61838792 eV

  energy  without entropy=     -460.34895164  energy(sigma->0) =     -460.48366978
 
 d Force =-0.8073220E-01[-0.101E+00,-0.609E-01]  d Energy =-0.8073831E-01 0.611E-05
 d Force =-0.1943831E+00[-0.235E+00,-0.153E+00]  d Ewald  =-0.1943884E+00 0.532E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.618388  see above
  kinetic energy EKIN   =        10.018870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.28 K)
  nose potential ES     =       -11.013670
  nose kinetic   EPS    =         0.276111
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337077 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5682
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        805.78        796.72

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
     LOOP+:  cpu time    6.0417: real time    6.4143


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5677: real time    1.5679
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7431: real time    1.7825

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.7848967E-01  (-0.9643059E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634114 magnetization 

  free energy =  -0.460539898237E+03  energy without entropy=  -0.460270095326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0815: real time    1.0817
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2885

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8666973E-05  (-0.8654994E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.7178

  free energy =  -0.460539906903E+03  energy without entropy=  -0.460270111095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1237
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0391: real time    1.0393
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1709: real time    1.1919

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3711557E-07  (-0.1685114E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634690 magnetization 

  free energy =  -0.460539906941E+03  energy without entropy=  -0.460270104290E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2268: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.28751  -631.04995  -625.21641     0.36418     1.23219    -2.01298
  Hartree     4.69189     3.34958     4.97796     0.18546     0.29925    -0.72988
  E(xc)    -439.57355  -439.65132  -439.55429    -0.00727    -0.00666    -0.01328
  Local      22.35145    25.22796    22.35930    -0.34944    -0.77787     1.32324
  n-local   377.42691   377.42691   377.42691     0.00000     0.00000     0.00000
  augment    17.16754    17.16754    17.16754     0.00000     0.00000     0.00000
  Kinetic   620.89967   624.12167   620.07235     0.22538     0.11643     0.15658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76492     8.68090     9.32187     0.41830     0.86334    -1.27632
  in kB       3.06618     2.72580     2.92706     0.13135     0.27109    -0.40076
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.96 kB
  Total+kin.     5.071       4.903       4.897       0.035      -0.154      -0.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53990694 eV

  energy  without entropy=     -460.27010429  energy(sigma->0) =     -460.40500562
 
 d Force =-0.7849624E-01[-0.973E-01,-0.597E-01]  d Energy =-0.7848098E-01-0.153E-04
 d Force =-0.1933617E+00[-0.232E+00,-0.154E+00]  d Ewald  =-0.1933657E+00 0.407E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.539907  see above
  kinetic energy EKIN   =         9.570869
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.36 K)
  nose potential ES     =       -10.646576
  nose kinetic   EPS    =         0.281203
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334411 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5755
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        805.31        797.11

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
     LOOP+:  cpu time    6.1685: real time    6.5600


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1282
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5792: real time    1.5795
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7546: real time    1.8023

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.7384709E-01  (-0.9262151E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0637477 magnetization 

  free energy =  -0.460466059815E+03  energy without entropy=  -0.460195879598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0831: real time    1.0834
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2748: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8290747E-05  (-0.8253842E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0638054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  0.6593

  free energy =  -0.460466068106E+03  energy without entropy=  -0.460195880056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9972: real time    0.9974
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1110: real time    1.1418

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.1450644E-09  (-0.1646892E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0638054 magnetization 

  free energy =  -0.460466068106E+03  energy without entropy=  -0.460195885323E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26176  -631.07681  -625.02785     0.20197     1.21461    -2.07062
  Hartree     4.74336     3.34780     5.03521     0.14669     0.28947    -0.74564
  E(xc)    -439.59149  -439.66445  -439.56423    -0.00781    -0.00749    -0.01372
  Local      22.20264    25.19624    22.22149    -0.22380    -0.76951     1.36007
  n-local   377.48645   377.48645   377.48645     0.00000     0.00000     0.00000
  augment    17.17029    17.17029    17.17029     0.00000     0.00000     0.00000
  Kinetic   621.04664   624.07901   620.13176     0.26430     0.12645     0.16416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88463     8.62703     9.54163     0.38134     0.85353    -1.30575
  in kB       3.10377     2.70888     2.99607     0.11974     0.26801    -0.41000
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.90 kB
  Total+kin.     5.014       4.791       4.880       0.021      -0.138      -0.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46606811 eV

  energy  without entropy=     -460.19588532  energy(sigma->0) =     -460.33097671
 
 d Force =-0.7384123E-01[-0.917E-01,-0.560E-01]  d Energy =-0.7383883E-01-0.239E-05
 d Force =-0.1874436E+00[-0.224E+00,-0.150E+00]  d Ewald  =-0.1874467E+00 0.306E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.466068  see above
  kinetic energy EKIN   =         9.145905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.16 K)
  nose potential ES     =       -10.281578
  nose kinetic   EPS    =         0.269891
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331850 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5993
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6405.59 KBytes
  max/ min on nodes  :        806.13        796.99

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.983
     LOOP+:  cpu time    6.1170: real time    6.5527


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1185
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5290: real time    1.5292
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7046: real time    1.7427

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.6708630E-01  (-0.8815019E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0640577 magnetization 

  free energy =  -0.460398981809E+03  energy without entropy=  -0.460128409362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0729: real time    1.0731
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6848861E-05  (-0.6842377E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023

  free energy =  -0.460398988657E+03  energy without entropy=  -0.460128416716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1156
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8734: real time    0.8736
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9994: real time    1.0178

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2228990E-07  (-0.1241557E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641133 magnetization 

  free energy =  -0.460398988680E+03  energy without entropy=  -0.460128413226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24187  -631.10077  -624.84663     0.04230     1.19112    -2.12633
  Hartree     4.79242     3.34706     5.08945     0.10794     0.27993    -0.76339
  E(xc)    -439.60830  -439.67643  -439.57397    -0.00840    -0.00836    -0.01398
  Local      22.06099    25.16140    22.09505    -0.10384    -0.76455     1.40850
  n-local   377.54539   377.54539   377.54539     0.00000     0.00000     0.00000
  augment    17.17282    17.17282    17.17282     0.00000     0.00000     0.00000
  Kinetic   621.20217   624.03007   620.17708     0.29942     0.13665     0.17161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01213     8.56804     9.74770     0.33741     0.83479    -1.32359
  in kB       3.14380     2.69036     3.06077     0.10595     0.26212    -0.41561
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.84 kB
  Total+kin.     4.965       4.684       4.864       0.007      -0.125      -0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39898868 eV

  energy  without entropy=     -460.12841323  energy(sigma->0) =     -460.26370095
 
 d Force =-0.6709335E-01[-0.841E-01,-0.501E-01]  d Energy =-0.6707943E-01-0.139E-04
 d Force =-0.1771538E+00[-0.212E+00,-0.142E+00]  d Ewald  =-0.1771561E+00 0.233E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.398989  see above
  kinetic energy EKIN   =         8.754495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.00 K)
  nose potential ES     =        -9.929163
  nose kinetic   EPS    =         0.244195
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329462 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5823
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        806.48        796.91

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.983
     LOOP+:  cpu time    5.9599: real time    6.3458


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5809: real time    1.5812
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7572: real time    1.7952

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.5858541E-01  (-0.8745219E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0643367 magnetization 

  free energy =  -0.460340403247E+03  energy without entropy=  -0.460069442429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0717: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6568257E-05  (-0.6540889E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0643906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6710
  0.6710

  free energy =  -0.460340409816E+03  energy without entropy=  -0.460069437440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0089: real time    1.0091
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1362: real time    1.1536

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1159515E-07  (-0.1370107E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0643906 magnetization 

  free energy =  -0.460340409827E+03  energy without entropy=  -0.460069443390E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2953
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.22854  -631.12304  -624.67459    -0.11363     1.16206    -2.17923
  Hartree     4.84051     3.34766     5.13913     0.06960     0.27065    -0.78309
  E(xc)    -439.62391  -439.68676  -439.58294    -0.00900    -0.00922    -0.01406
  Local      21.92675    25.12488    21.98258     0.00951    -0.76241     1.46814
  n-local   377.59218   377.59218   377.59218     0.00000     0.00000     0.00000
  augment    17.17510    17.17510    17.17510     0.00000     0.00000     0.00000
  Kinetic   621.36327   623.97536   620.20697     0.33086     0.14679     0.17869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.13387     8.49389     9.92693     0.28734     0.80787    -1.32956
  in kB       3.18203     2.66708     3.11705     0.09022     0.25367    -0.41748
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.78 kB
  Total+kin.     4.921       4.582       4.848      -0.008      -0.114      -0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.34040983 eV

  energy  without entropy=     -460.06944339  energy(sigma->0) =     -460.20492661
 
 d Force =-0.5858675E-01[-0.749E-01,-0.423E-01]  d Energy =-0.5857885E-01-0.790E-05
 d Force =-0.1630828E+00[-0.197E+00,-0.129E+00]  d Ewald  =-0.1630842E+00 0.137E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.340410  see above
  kinetic energy EKIN   =         8.404571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.13 K)
  nose potential ES     =        -9.598996
  nose kinetic   EPS    =         0.207559
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327276 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5957
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6404.38 KBytes
  max/ min on nodes  :        807.03        796.48

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.984
     LOOP+:  cpu time    6.1484: real time    6.5559


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5783: real time    1.5786
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7542: real time    1.7951

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4856109E-01  (-0.9031870E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0645833 magnetization 

  free energy =  -0.460291848727E+03  energy without entropy=  -0.460020499619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0268
     EDDAV:  cpu time    1.0797: real time    1.0800
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2716: real time    1.2892

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6410789E-05  (-0.6408675E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.460291855138E+03  energy without entropy=  -0.460020505570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8945: real time    0.8947
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0193: real time    1.0343

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2049455E-07  (-0.1087522E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646283 magnetization 

  free energy =  -0.460291855158E+03  energy without entropy=  -0.460020503506E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2255: real time    0.2256
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.22226  -631.14477  -624.51326    -0.26476     1.12775    -2.22852
  Hartree     4.88484     3.34808     5.18497     0.03180     0.26149    -0.80435
  E(xc)    -439.63841  -439.69511  -439.59052    -0.00954    -0.01008    -0.01398
  Local      21.80436    25.08980    21.88394     0.11599    -0.76247     1.53776
  n-local   377.63011   377.63011   377.63011     0.00000     0.00000     0.00000
  augment    17.17702    17.17702    17.17702     0.00000     0.00000     0.00000
  Kinetic   621.52677   623.91503   620.22085     0.35844     0.15678     0.18594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25094     8.40867    10.08160     0.23193     0.77348    -1.32315
  in kB       3.21879     2.64032     3.16562     0.07283     0.24287    -0.41547
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.73 kB
  Total+kin.     4.885       4.486       4.832      -0.023      -0.106      -0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.29185516 eV

  energy  without entropy=     -460.02050351  energy(sigma->0) =     -460.15617933
 
 d Force =-0.4858013E-01[-0.642E-01,-0.330E-01]  d Energy =-0.4855467E-01-0.255E-04
 d Force =-0.1458785E+00[-0.178E+00,-0.114E+00]  d Ewald  =-0.1458792E+00 0.665E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.291855  see above
  kinetic energy EKIN   =         8.101887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.72 K)
  nose potential ES     =        -9.299718
  nose kinetic   EPS    =         0.164333
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325353 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3738: real time    0.5661
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        807.38        795.82

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.985
     LOOP+:  cpu time    6.0319: real time    6.4078


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5692: real time    1.5695
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7445: real time    1.7830

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3737276E-01  (-0.9352276E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0647806 magnetization 

  free energy =  -0.460254482378E+03  energy without entropy=  -0.459982767785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0572: real time    1.0575
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2643

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6149438E-05  (-0.6116970E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0648159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6198
  0.6198

  free energy =  -0.460254488527E+03  energy without entropy=  -0.459982767602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8879: real time    0.8882
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0123: real time    1.0285

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.1006629E-07  (-0.1239873E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0648159 magnetization 

  free energy =  -0.460254488517E+03  energy without entropy=  -0.459982771272E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2259: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.22323  -631.16698  -624.36388    -0.41020     1.08854    -2.27341
  Hartree     4.92736     3.34852     5.22548    -0.00533     0.25234    -0.82698
  E(xc)    -439.65161  -439.70134  -439.59615    -0.01000    -0.01095    -0.01370
  Local      21.69282    25.05745    21.80119     0.21528    -0.76406     1.61644
  n-local   377.65914   377.65914   377.65914     0.00000     0.00000     0.00000
  augment    17.17850    17.17850    17.17850     0.00000     0.00000     0.00000
  Kinetic   621.69034   623.84955   620.21776     0.38243     0.16649     0.19320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36183     8.31334    10.21054     0.17218     0.73236    -1.30444
  in kB       3.25361     2.61039     3.20611     0.05407     0.22996    -0.40959
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.69 kB
  Total+kin.     4.857       4.399       4.819      -0.038      -0.100      -0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.25448852 eV

  energy  without entropy=     -459.98277127  energy(sigma->0) =     -460.11862989
 
 d Force =-0.3737453E-01[-0.525E-01,-0.223E-01]  d Energy =-0.3736664E-01-0.789E-05
 d Force =-0.1261912E+00[-0.157E+00,-0.950E-01]  d Ewald  =-0.1261913E+00 0.195E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1409: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.254489  see above
  kinetic energy EKIN   =         7.850362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.91 K)
  nose potential ES     =        -9.038804
  nose kinetic   EPS    =         0.119234
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323696 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3742: real time    0.5777
    FEWALD:  cpu time    0.0229: real time    0.0234

 real space projection operators:
  total allocation   :       6403.87 KBytes
  max/ min on nodes  :        807.97        796.02

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.986
     LOOP+:  cpu time    5.9855: real time    6.3641


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5857: real time    1.5860
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7617: real time    1.7990

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2537908E-01  (-0.9773604E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0649193 magnetization 

  free energy =  -0.460229109447E+03  energy without entropy=  -0.459957054465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0720: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6321790E-05  (-0.6314729E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0649503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  0.7721

  free energy =  -0.460229115769E+03  energy without entropy=  -0.459957063321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8427: real time    0.8429
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9583: real time    0.9852

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2969091E-07  (-0.1057318E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0649503 magnetization 

  free energy =  -0.460229115798E+03  energy without entropy=  -0.459957060490E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23144  -631.19054  -624.22744    -0.54917     1.04472    -2.31318
  Hartree     4.96556     3.34776     5.26155    -0.04178     0.24311    -0.85057
  E(xc)    -439.66293  -439.70539  -439.59943    -0.01041    -0.01186    -0.01322
  Local      21.59549    25.03025    21.73363     0.30757    -0.76659     1.70272
  n-local   377.68139   377.68139   377.68139     0.00000     0.00000     0.00000
  augment    17.17954    17.17954    17.17954     0.00000     0.00000     0.00000
  Kinetic   621.85164   623.77933   620.19769     0.40267     0.17580     0.20107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46776     8.21085    10.31545     0.10887     0.68517    -1.27318
  in kB       3.28687     2.57820     3.23905     0.03419     0.21514    -0.39978
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.66 kB
  Total+kin.     4.838       4.321       4.808      -0.053      -0.097      -0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.22911580 eV

  energy  without entropy=     -459.95706049  energy(sigma->0) =     -460.09308814
 
 d Force =-0.2536888E-01[-0.401E-01,-0.107E-01]  d Energy =-0.2537272E-01 0.384E-05
 d Force =-0.1046729E+00[-0.135E+00,-0.743E-01]  d Ewald  =-0.1046723E+00-0.612E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.229116  see above
  kinetic energy EKIN   =         7.652384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.76 K)
  nose potential ES     =        -8.822465
  nose kinetic   EPS    =         0.076853
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322344 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.6414
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        807.42        795.98

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
     LOOP+:  cpu time    5.9633: real time    6.4044


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1214
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time    1.4929: real time    1.4933
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6701: real time    1.7110

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1286079E-01  (-0.9636982E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650051 magnetization 

  free energy =  -0.460216254974E+03  energy without entropy=  -0.459943903424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0821: real time    1.0823
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2874

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4187418E-05  (-0.4145164E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5928
  0.5928

  free energy =  -0.460216259162E+03  energy without entropy=  -0.459943902816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8834: real time    0.8836
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0093: real time    1.0250

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.2078423E-07  (-0.8994850E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650267 magnetization 

  free energy =  -0.460216259141E+03  energy without entropy=  -0.459943905451E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24661  -631.21621  -624.10465    -0.68102     0.99657    -2.34716
  Hartree     5.00180     3.34589     5.29201    -0.07733     0.23374    -0.87490
  E(xc)    -439.67162  -439.70733  -439.60013    -0.01085    -0.01278    -0.01255
  Local      21.51014    25.00924    21.68267     0.39265    -0.76959     1.79550
  n-local   377.69035   377.69035   377.69035     0.00000     0.00000     0.00000
  augment    17.18011    17.18011    17.18011     0.00000     0.00000     0.00000
  Kinetic   622.00917   623.70478   620.16027     0.41951     0.18461     0.20939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.56187     8.09536    10.38915     0.04295     0.63255    -1.22972
  in kB       3.31642     2.54194     3.26219     0.01349     0.19862    -0.38613
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.59 kB
  total pressure  =      4.63 kB
  Total+kin.     4.826       4.251       4.799      -0.069      -0.097      -0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21625914 eV

  energy  without entropy=     -459.94390545  energy(sigma->0) =     -460.08008230
 
 d Force =-0.1288332E-01[-0.273E-01, 0.158E-02]  d Energy =-0.1285666E-01-0.267E-04
 d Force =-0.8194368E-01[-0.112E+00,-0.522E-01]  d Ewald  =-0.8194240E-01-0.128E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.216259  see above
  kinetic energy EKIN   =         7.509242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.31 K)
  nose potential ES     =        -8.655592
  nose kinetic   EPS    =         0.041240
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321369 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.5677
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6404.02 KBytes
  max/ min on nodes  :        806.95        796.37

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
     LOOP+:  cpu time    5.9241: real time    6.3285


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.5156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5660: real time    1.5662
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7585: real time    2.1766

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2308449E-03  (-0.9804420E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650338 magnetization 

  free energy =  -0.460216028317E+03  energy without entropy=  -0.459943423529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1179
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2663: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5021784E-05  (-0.5003513E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  0.6986

  free energy =  -0.460216033339E+03  energy without entropy=  -0.459943426944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8557: real time    0.8559
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9843: real time    0.9971

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2363458E-07  (-0.8779193E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650525 magnetization 

  free energy =  -0.460216033362E+03  energy without entropy=  -0.459943426876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0697: real time    0.0697
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26821  -631.24459  -623.99606    -0.80517     0.94436    -2.37472
  Hartree     5.03362     3.34235     5.31775    -0.11207     0.22411    -0.89958
  E(xc)    -439.67701  -439.70725  -439.59824    -0.01132    -0.01367    -0.01176
  Local      21.43941    24.99589    21.64728     0.47089    -0.77253     1.89325
  n-local   377.69452   377.69452   377.69452     0.00000     0.00000     0.00000
  augment    17.18028    17.18028    17.18028     0.00000     0.00000     0.00000
  Kinetic   622.16134   623.62633   620.10634     0.43280     0.19288     0.21882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.65244     7.97604    10.44038    -0.02488     0.57514    -1.17400
  in kB       3.34486     2.50447     3.27827    -0.00781     0.18059    -0.36864
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.60 kB
  Total+kin.     4.824       4.193       4.793      -0.084      -0.098      -0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21603336 eV

  energy  without entropy=     -459.94342688  energy(sigma->0) =     -460.07973012
 
 d Force =-0.2228613E-03[-0.145E-01, 0.141E-01]  d Energy =-0.2257787E-03 0.292E-05
 d Force =-0.5859483E-01[-0.880E-01,-0.292E-01]  d Ewald  =-0.5859337E-01-0.147E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.216033  see above
  kinetic energy EKIN   =         7.421437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.58 K)
  nose potential ES     =        -8.541721
  nose kinetic   EPS    =         0.015581
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320736 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5768
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        806.41        796.21

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
     LOOP+:  cpu time    5.9933: real time    6.7807


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0275
     EDDAV:  cpu time    1.5731: real time    1.5733
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7482: real time    1.7869

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1235888E-01  (-0.9456037E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0650177 magnetization 

  free energy =  -0.460228392222E+03  energy without entropy=  -0.459955592592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2678

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5917542E-05  (-0.5898553E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0650233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.460228398139E+03  energy without entropy=  -0.459955591779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8607: real time    0.8612
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9839: real time    1.0024

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1023363E-07  (-0.1111410E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0650233 magnetization 

  free energy =  -0.460228398150E+03  energy without entropy=  -0.459955595614E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.29551  -631.27616  -623.90201    -0.92112     0.88828    -2.39524
  Hartree     5.06370     3.33683     5.33807    -0.14578     0.21421    -0.92431
  E(xc)    -439.67884  -439.70530  -439.59387    -0.01186    -0.01450    -0.01090
  Local      21.38008    24.99139    21.62809     0.54224    -0.77509     1.99467
  n-local   377.68272   377.68272   377.68272     0.00000     0.00000     0.00000
  augment    17.17998    17.17998    17.17998     0.00000     0.00000     0.00000
  Kinetic   622.30746   623.54409   620.03604     0.44280     0.20059     0.22920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.72811     7.84206    10.45754    -0.09372     0.51349    -1.10659
  in kB       3.36862     2.46240     3.28366    -0.02943     0.16124    -0.34747
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.55 kB
  total pressure  =      4.59 kB
  Total+kin.     4.828       4.143       4.789      -0.099      -0.102      -0.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.22839815 eV

  energy  without entropy=     -459.95559561  energy(sigma->0) =     -460.09199688
 
 d Force = 0.1234390E-01[-0.196E-02, 0.266E-01]  d Energy = 0.1236479E-01-0.209E-04
 d Force =-0.3519857E-01[-0.645E-01,-0.594E-02]  d Ewald  =-0.3519663E-01-0.194E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.228398  see above
  kinetic energy EKIN   =         7.388932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.57 K)
  nose potential ES     =        -8.483019
  nose kinetic   EPS    =         0.001974
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320512 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3782: real time    0.5673
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6405.66 KBytes
  max/ min on nodes  :        807.66        796.76

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.994
     LOOP+:  cpu time    5.9648: real time    6.3313


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5702: real time    1.5704
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7455: real time    1.7855

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2456418E-01  (-0.8834611E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0649407 magnetization 

  free energy =  -0.460252962314E+03  energy without entropy=  -0.459980029120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1236
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1635: real time    1.1638
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3403: real time    1.3818

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.4146942E-05  (-0.4125936E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0649399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.460252966461E+03  energy without entropy=  -0.459980033668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8512: real time    0.8515
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9825: real time    1.0009

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.6120899E-09  (-0.7885364E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0649399 magnetization 

  free energy =  -0.460252966462E+03  energy without entropy=  -0.459980032772E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.32749  -631.31123  -623.82268    -1.02845     0.82853    -2.40814
  Hartree     5.08970     3.32924     5.35372    -0.17864     0.20393    -0.94869
  E(xc)    -439.67719  -439.70159  -439.58714    -0.01244    -0.01525    -0.01003
  Local      21.33408    24.99633    21.62393     0.60729    -0.77690     2.09807
  n-local   377.66936   377.66936   377.66936     0.00000     0.00000     0.00000
  augment    17.17924    17.17924    17.17924     0.00000     0.00000     0.00000
  Kinetic   622.44640   623.45860   619.95047     0.44949     0.20772     0.24113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.80260     7.70847    10.45540    -0.16274     0.44803    -1.02766
  in kB       3.39201     2.42045     3.28299    -0.05110     0.14068    -0.32269
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.55 kB
  total pressure  =      4.58 kB
  Total+kin.     4.843       4.104       4.790      -0.113      -0.108      -0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.25296646 eV

  energy  without entropy=     -459.98003277  energy(sigma->0) =     -460.11649962
 
 d Force = 0.2455730E-01[ 0.102E-01, 0.389E-01]  d Energy = 0.2456831E-01-0.110E-04
 d Force =-0.1229593E-01[-0.417E-01, 0.171E-01]  d Ewald  =-0.1229389E-01-0.203E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.252966  see above
  kinetic energy EKIN   =         7.411284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.26 K)
  nose potential ES     =        -8.480291
  nose kinetic   EPS    =         0.001306
  ---------------------------------------------------
  total energy   ETOTAL =      -461.320667 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3792: real time    0.6115
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.61 KBytes
  max/ min on nodes  :        806.80        797.07

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.996
     LOOP+:  cpu time    6.0554: real time    6.5753


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1183
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5742: real time    1.5743
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7499: real time    1.7877

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3610626E-01  (-0.8708271E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0648146 magnetization 

  free energy =  -0.460289072717E+03  energy without entropy=  -0.460016080458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5074246E-05  (-0.5040806E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0648073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  0.6068

  free energy =  -0.460289077792E+03  energy without entropy=  -0.460016083728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8402: real time    0.8422
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9684: real time    0.9857

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1595981E-07  (-0.9511579E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0648073 magnetization 

  free energy =  -0.460289077808E+03  energy without entropy=  -0.460016085055E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.36292  -631.34999  -623.75806    -1.12681     0.76525    -2.41283
  Hartree     5.11465     3.31946     5.36421    -0.21060     0.19314    -0.97237
  E(xc)    -439.67259  -439.69621  -439.57820    -0.01310    -0.01593    -0.00916
  Local      21.29736    25.01126    21.63484     0.66616    -0.77751     2.20196
  n-local   377.63632   377.63632   377.63632     0.00000     0.00000     0.00000
  augment    17.17810    17.17810    17.17810     0.00000     0.00000     0.00000
  Kinetic   622.57795   623.37031   619.85055     0.45342     0.21427     0.25460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.85739     7.55777    10.41627    -0.23093     0.37922    -0.93780
  in kB       3.40922     2.37314     3.27070    -0.07251     0.11908    -0.29447
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.56 kB
  total pressure  =      4.58 kB
  Total+kin.     4.863       4.073       4.790      -0.127      -0.115      -0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.28907781 eV

  energy  without entropy=     -460.01608506  energy(sigma->0) =     -460.15258143
 
 d Force = 0.3611139E-01[ 0.214E-01, 0.508E-01]  d Energy = 0.3611135E-01 0.397E-07
 d Force = 0.9587760E-02[-0.202E-01, 0.394E-01]  d Ewald  = 0.9589209E-02-0.145E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.289078  see above
  kinetic energy EKIN   =         7.487652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.64 K)
  nose potential ES     =        -8.532983
  nose kinetic   EPS    =         0.013214
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321195 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3774: real time    0.5764
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        806.02        796.80

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9605: real time    6.3439


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5873: real time    1.5876
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7626: real time    1.8036

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4680064E-01  (-0.8984562E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0646419 magnetization 

  free energy =  -0.460335878429E+03  energy without entropy=  -0.460062904939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1196
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2367: real time    1.2745

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6195227E-05  (-0.6162672E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0646254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633

  free energy =  -0.460335884624E+03  energy without entropy=  -0.460062913395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8947: real time    0.8949
       DOS:  cpu time    0.0024: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    1.0190: real time    1.0412

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4306912E-07  (-0.1085919E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0646254 magnetization 

  free energy =  -0.460335884667E+03  energy without entropy=  -0.460062911681E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.40035  -631.39253  -623.70804    -1.21589     0.69855    -2.40874
  Hartree     5.13634     3.30743     5.37032    -0.24175     0.18185    -0.99491
  E(xc)    -439.66575  -439.68922  -439.56718    -0.01381    -0.01657    -0.00832
  Local      21.27126    25.03640    21.65930     0.71934    -0.77667     2.30457
  n-local   377.59366   377.59366   377.59366     0.00000     0.00000     0.00000
  augment    17.17654    17.17654    17.17654     0.00000     0.00000     0.00000
  Kinetic   622.70106   623.27980   619.73802     0.45464     0.22018     0.27008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.90127     7.40057    10.35112    -0.29748     0.30733    -0.83733
  in kB       3.42299     2.32378     3.25025    -0.09341     0.09650    -0.26292
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.58 kB
  total pressure  =      4.58 kB
  Total+kin.     4.890       4.051       4.793      -0.139      -0.124      -0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.33588467 eV

  energy  without entropy=     -460.06291168  energy(sigma->0) =     -460.19939817
 
 d Force = 0.4678283E-01[ 0.318E-01, 0.617E-01]  d Energy = 0.4680686E-01-0.240E-04
 d Force = 0.2993852E-01[-0.478E-03, 0.604E-01]  d Ewald  = 0.2993975E-01-0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.335885  see above
  kinetic energy EKIN   =         7.616839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.65 K)
  nose potential ES     =        -8.639209
  nose kinetic   EPS    =         0.036140
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322114 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5706
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        805.86        796.72

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.001
     LOOP+:  cpu time    6.0081: real time    6.4019


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5422: real time    1.5424
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7173: real time    1.7536

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5639746E-01  (-0.9147437E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0644196 magnetization 

  free energy =  -0.460392282079E+03  energy without entropy=  -0.460119417358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0573: real time    1.0575
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4331489E-05  (-0.4305197E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0643935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725

  free energy =  -0.460392286411E+03  energy without entropy=  -0.460119419890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8617: real time    0.8618
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9876: real time    1.0030

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2011757E-07  (-0.8121410E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0643935 magnetization 

  free energy =  -0.460392286431E+03  energy without entropy=  -0.460119421309E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.43807  -631.43878  -623.67232    -1.29545     0.62854    -2.39533
  Hartree     5.15809     3.29311     5.37179    -0.27192     0.16998    -1.01591
  E(xc)    -439.65747  -439.68062  -439.55430    -0.01457    -0.01720    -0.00751
  Local      21.25087    25.07184    21.69687     0.76687    -0.77413     2.40427
  n-local   377.54559   377.54559   377.54559     0.00000     0.00000     0.00000
  augment    17.17456    17.17456    17.17456     0.00000     0.00000     0.00000
  Kinetic   622.81602   623.18757   619.61419     0.45367     0.22549     0.28749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.93810     7.24178    10.26489    -0.36141     0.23269    -0.72699
  in kB       3.43456     2.27391     3.22317    -0.11348     0.07306    -0.22827
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.61 kB
  total pressure  =      4.59 kB
  Total+kin.     4.926       4.041       4.801      -0.150      -0.134      -0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39228643 eV

  energy  without entropy=     -460.11942131  energy(sigma->0) =     -460.25585387
 
 d Force = 0.5636822E-01[ 0.409E-01, 0.718E-01]  d Energy = 0.5640176E-01-0.335E-04
 d Force = 0.4825169E-01[ 0.170E-01, 0.795E-01]  d Ewald  = 0.4825249E-01-0.795E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.392286  see above
  kinetic energy EKIN   =         7.797209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.26 K)
  nose potential ES     =        -8.795778
  nose kinetic   EPS    =         0.067471
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323385 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5692
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        806.29        796.37

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.003
     LOOP+:  cpu time    5.9328: real time    6.2937


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5556: real time    1.5558
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7309: real time    1.7703

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.6453955E-01  (-0.9691680E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0641513 magnetization 

  free energy =  -0.460456825958E+03  energy without entropy=  -0.460184161384E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1208
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.2864

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5679066E-05  (-0.5636547E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0641248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.460456831637E+03  energy without entropy=  -0.460184167689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1093
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9185: real time    0.9187
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0408: real time    1.0568

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3556988E-07  (-0.1049473E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0641248 magnetization 

  free energy =  -0.460456831673E+03  energy without entropy=  -0.460184167105E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.47413  -631.48857  -623.65049    -1.36528     0.55529    -2.37205
  Hartree     5.17783     3.27669     5.36949    -0.30138     0.15744    -1.03486
  E(xc)    -439.64838  -439.67026  -439.53986    -0.01534    -0.01782    -0.00673
  Local      21.23681    25.11721    21.74561     0.80942    -0.76954     2.49916
  n-local   377.48732   377.48732   377.48732     0.00000     0.00000     0.00000
  augment    17.17231    17.17231    17.17231     0.00000     0.00000     0.00000
  Kinetic   622.92245   623.09444   619.48131     0.45067     0.23027     0.30708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.96270     7.07763    10.15419    -0.42190     0.15564    -0.60740
  in kB       3.44228     2.22237     3.18841    -0.13248     0.04887    -0.19072
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.65 kB
  total pressure  =      4.61 kB
  Total+kin.     4.967       4.039       4.811      -0.160      -0.145      -0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45683167 eV

  energy  without entropy=     -460.18416710  energy(sigma->0) =     -460.32049939
 
 d Force = 0.6455191E-01[ 0.485E-01, 0.806E-01]  d Energy = 0.6454524E-01 0.666E-05
 d Force = 0.6402784E-01[ 0.317E-01, 0.964E-01]  d Ewald  = 0.6402753E-01 0.306E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.456832  see above
  kinetic energy EKIN   =         8.026393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.38 K)
  nose potential ES     =        -8.998235
  nose kinetic   EPS    =         0.103751
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324923 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3785: real time    0.5611
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        806.52        796.05

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.005
     LOOP+:  cpu time    6.0247: real time    6.3786


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5925: real time    1.5927
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7682: real time    1.8042

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.7112165E-01  (-0.1063274E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0638554 magnetization 

  free energy =  -0.460527953288E+03  energy without entropy=  -0.460255589556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2829

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6065349E-05  (-0.6034057E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0638225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612

  free energy =  -0.460527959353E+03  energy without entropy=  -0.460255592138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9192: real time    0.9194
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0370: real time    1.0625

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5325592E-07  (-0.1088917E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0638225 magnetization 

  free energy =  -0.460527959406E+03  energy without entropy=  -0.460255594992E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.50639  -631.54162  -623.64198    -1.42523     0.47889    -2.33841
  Hartree     5.19921     3.25810     5.36350    -0.32993     0.14426    -1.05142
  E(xc)    -439.63893  -439.65796  -439.52440    -0.01609    -0.01841    -0.00598
  Local      21.22324    25.17240    21.80439     0.84694    -0.76277     2.58758
  n-local   377.42713   377.42713   377.42713     0.00000     0.00000     0.00000
  augment    17.16981    17.16981    17.16981     0.00000     0.00000     0.00000
  Kinetic   623.02093   623.00091   619.34146     0.44626     0.23456     0.32872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.98350     6.91727    10.02843    -0.47805     0.07654    -0.47951
  in kB       3.44881     2.17202     3.14892    -0.15011     0.02403    -0.15057
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.63 kB
  Total+kin.     5.018       4.049       4.826      -0.168      -0.156      -0.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52795941 eV

  energy  without entropy=     -460.25559499  energy(sigma->0) =     -460.39177720
 
 d Force = 0.7111332E-01[ 0.545E-01, 0.878E-01]  d Energy = 0.7112773E-01-0.144E-04
 d Force = 0.7678996E-01[ 0.432E-01, 0.110E+00]  d Ewald  = 0.7678878E-01 0.117E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.527959  see above
  kinetic energy EKIN   =         8.301142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.91 K)
  nose potential ES     =        -9.240918
  nose kinetic   EPS    =         0.140985
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326751 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3786: real time    0.5594
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        806.45        795.27

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.0528: real time    6.4202


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5566: real time    1.5569
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7318: real time    1.7700

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.7580535E-01  (-0.1162077E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0635421 magnetization 

  free energy =  -0.460603764701E+03  energy without entropy=  -0.460331804345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1134
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5737138E-05  (-0.5683590E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0635014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.460603770438E+03  energy without entropy=  -0.460331812536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1080
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8682: real time    0.8684
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9925: real time    1.0062

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3290188E-07  (-0.1083511E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0635014 magnetization 

  free energy =  -0.460603770471E+03  energy without entropy=  -0.460331811352E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.53248  -631.59753  -623.64605    -1.47524     0.39943    -2.29393
  Hartree     5.22019     3.23772     5.35464    -0.35762     0.13033    -1.06502
  E(xc)    -439.62935  -439.64352  -439.50855    -0.01680    -0.01892    -0.00524
  Local      21.21021    25.23641    21.87111     0.87986    -0.75346     2.66753
  n-local   377.35379   377.35379   377.35379     0.00000     0.00000     0.00000
  augment    17.16720    17.16720    17.16720     0.00000     0.00000     0.00000
  Kinetic   623.11154   622.90794   619.19725     0.44067     0.23837     0.35243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.98959     6.75052     9.87790    -0.52913    -0.00425    -0.34422
  in kB       3.45073     2.11966     3.10166    -0.16615    -0.00133    -0.10808
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.66 kB
  Total+kin.     5.073       4.067       4.842      -0.174      -0.168      -0.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60377047 eV

  energy  without entropy=     -460.33181135  energy(sigma->0) =     -460.46779091
 
 d Force = 0.7583843E-01[ 0.584E-01, 0.932E-01]  d Energy = 0.7581106E-01 0.274E-04
 d Force = 0.8606888E-01[ 0.510E-01, 0.121E+00]  d Ewald  = 0.8606644E-01 0.243E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.603770  see above
  kinetic energy EKIN   =         8.617053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.73 K)
  nose potential ES     =        -9.517044
  nose kinetic   EPS    =         0.174997
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328764 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3791: real time    0.5796
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        806.88        795.35

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
     LOOP+:  cpu time    5.9709: real time    6.3486


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5394: real time    1.5397
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7149: real time    1.7503

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.7848633E-01  (-0.1215894E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0632174 magnetization 

  free energy =  -0.460682256768E+03  energy without entropy=  -0.460410812722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2623: real time    1.2806

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5756263E-05  (-0.5702053E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.6022

  free energy =  -0.460682262524E+03  energy without entropy=  -0.460410816975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8733: real time    0.8735
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9975: real time    1.0129

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3703235E-07  (-0.1129148E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631638 magnetization 

  free energy =  -0.460682262561E+03  energy without entropy=  -0.460410819592E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.54986  -631.65582  -623.66181    -1.51530     0.31698    -2.23818
  Hartree     5.24485     3.21556     5.34325    -0.38440     0.11557    -1.07524
  E(xc)    -439.61981  -439.62694  -439.49309    -0.01747    -0.01933    -0.00455
  Local      21.19083    25.30872    21.94410     0.90827    -0.74134     2.73724
  n-local   377.28807   377.28807   377.28807     0.00000     0.00000     0.00000
  augment    17.16446    17.16446    17.16446     0.00000     0.00000     0.00000
  Kinetic   623.19541   622.81608   619.05126     0.43455     0.24187     0.37795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.00246     6.59863     9.72476    -0.57435    -0.08624    -0.20279
  in kB       3.45477     2.07197     3.05357    -0.18035    -0.02708    -0.06368
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.70 kB
  Total+kin.     5.138       4.097       4.866      -0.179      -0.181      -0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68226256 eV

  energy  without entropy=     -460.41081959  energy(sigma->0) =     -460.54654108
 
 d Force = 0.7849089E-01[ 0.603E-01, 0.967E-01]  d Energy = 0.7849209E-01-0.120E-05
 d Force = 0.9142864E-01[ 0.547E-01, 0.128E+00]  d Ewald  = 0.9142477E-01 0.387E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.682263  see above
  kinetic energy EKIN   =         8.968239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.64 K)
  nose potential ES     =        -9.818810
  nose kinetic   EPS    =         0.201848
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330986 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3738: real time    0.5583
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6406.17 KBytes
  max/ min on nodes  :        806.41        795.23

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    5.9600: real time    6.3138


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5385: real time    1.5388
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7137: real time    1.7495

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.7892094E-01  (-0.1270157E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628721 magnetization 

  free energy =  -0.460761183464E+03  energy without entropy=  -0.460490368072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0671: real time    1.0673
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2573: real time    1.2737

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6204971E-05  (-0.6137799E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  0.6360

  free energy =  -0.460761189669E+03  energy without entropy=  -0.460490378704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1110
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8776: real time    0.8778
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0024: real time    1.0183

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4092954E-07  (-0.1134640E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628190 magnetization 

  free energy =  -0.460761189710E+03  energy without entropy=  -0.460490376668E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.55588  -631.71589  -623.68821    -1.54551     0.23168    -2.17083
  Hartree     5.27099     3.19233     5.33020    -0.41051     0.09994    -1.08159
  E(xc)    -439.61036  -439.60865  -439.47882    -0.01811    -0.01962    -0.00393
  Local      21.16493    25.38759    22.02089     0.93272    -0.72616     2.79480
  n-local   377.21817   377.21817   377.21817     0.00000     0.00000     0.00000
  augment    17.16169    17.16169    17.16169     0.00000     0.00000     0.00000
  Kinetic   623.27248   622.72674   618.90654     0.42825     0.24513     0.40505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.01053     6.45048     9.55896    -0.61316    -0.16902    -0.05650
  in kB       3.45730     2.02545     3.00151    -0.19253    -0.05307    -0.01774
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.75 kB
  Total+kin.     5.208       4.135       4.892      -0.181      -0.193      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76118971 eV

  energy  without entropy=     -460.49037667  energy(sigma->0) =     -460.62578319
 
 d Force = 0.7892392E-01[ 0.598E-01, 0.980E-01]  d Energy = 0.7892715E-01-0.323E-05
 d Force = 0.9250341E-01[ 0.540E-01, 0.131E+00]  d Ewald  = 0.9249808E-01 0.533E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.761190  see above
  kinetic energy EKIN   =         9.347125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.41 K)
  nose potential ES     =       -10.137546
  nose kinetic   EPS    =         0.218269
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333342 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5625
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        806.45        795.31

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.012
     LOOP+:  cpu time    5.9640: real time    6.3181


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1178
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.6113: real time    1.6115
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7873: real time    1.8247

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.7704767E-01  (-0.1354379E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625269 magnetization 

  free energy =  -0.460838237343E+03  energy without entropy=  -0.460568173830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0725: real time    1.0727
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0607: real time    0.0611
    MIXING:  cpu time    0.0048: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8310911E-05  (-0.8265371E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0624705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  0.5915

  free energy =  -0.460838245654E+03  energy without entropy=  -0.460568179942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.2179
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8969: real time    0.8971
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0297: real time    1.1437

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.7052176E-07  (-0.1440279E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0624705 magnetization 

  free energy =  -0.460838245724E+03  energy without entropy=  -0.460568183314E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0664
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.54782  -631.77710  -623.72404    -1.56605     0.14368    -2.09165
  Hartree     5.30287     3.16796     5.31598    -0.43565     0.08344    -1.08359
  E(xc)    -439.60111  -439.58942  -439.46648    -0.01874    -0.01981    -0.00341
  Local      21.12515    25.47238    22.09932     0.95305    -0.70775     2.83850
  n-local   377.14253   377.14253   377.14253     0.00000     0.00000     0.00000
  augment    17.15890    17.15890    17.15890     0.00000     0.00000     0.00000
  Kinetic   623.34419   622.64041   618.76598     0.42231     0.24832     0.43321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.01322     6.30418     9.38071    -0.64508    -0.25212     0.09305
  in kB       3.45814     1.97951     2.94554    -0.20255    -0.07917     0.02922
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.79 kB
  Total+kin.     5.283       4.177       4.919      -0.181      -0.204       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83824572 eV

  energy  without entropy=     -460.56818331  energy(sigma->0) =     -460.70321452
 
 d Force = 0.7704915E-01[ 0.571E-01, 0.970E-01]  d Energy = 0.7705601E-01-0.686E-05
 d Force = 0.8898426E-01[ 0.487E-01, 0.129E+00]  d Ewald  = 0.8897720E-01 0.707E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.838246  see above
  kinetic energy EKIN   =         9.744291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.75 K)
  nose potential ES     =       -10.463899
  nose kinetic   EPS    =         0.222074
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335780 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5567
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        806.29        794.73

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.012
     LOOP+:  cpu time    6.0694: real time    6.5240


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5830: real time    1.5833
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7585: real time    1.7980

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7268887E-01  (-0.1362156E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621860 magnetization 

  free energy =  -0.460910934525E+03  energy without entropy=  -0.460641739533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    1.0592: real time    1.0596
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1054085E-04  (-0.1047264E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.460910945066E+03  energy without entropy=  -0.460641756498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9796: real time    0.9798
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1058: real time    1.1181

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.9056566E-07  (-0.1925490E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621335 magnetization 

  free energy =  -0.460910945156E+03  energy without entropy=  -0.460641752928E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -625.52298  -631.83873  -623.76794    -1.57722     0.05319    -2.00053
  Hartree     5.33819     3.14311     5.30155    -0.45992     0.06606    -1.08070
  E(xc)    -439.59224  -439.57040  -439.45651    -0.01937    -0.01999    -0.00299
  Local      21.07115    25.56139    22.17653     0.96971    -0.68591     2.86657
  n-local   377.06380   377.06380   377.06380     0.00000     0.00000     0.00000
  augment    17.15622    17.15622    17.15622     0.00000     0.00000     0.00000
  Kinetic   623.41081   622.55825   618.63326     0.41699     0.25155     0.46177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.01347     6.16216     9.19541    -0.66981    -0.33510     0.24411
  in kB       3.45822     1.93491     2.88736    -0.21032    -0.10522     0.07665
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.84 kB
  Total+kin.     5.361       4.223       4.946      -0.178      -0.215       0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91094516 eV

  energy  without entropy=     -460.64175293  energy(sigma->0) =     -460.77634904
 
 d Force = 0.7270088E-01[ 0.518E-01, 0.936E-01]  d Energy = 0.7269943E-01 0.145E-05
 d Force = 0.8068797E-01[ 0.385E-01, 0.123E+00]  d Ewald  = 0.8067902E-01 0.895E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.910945  see above
  kinetic energy EKIN   =        10.148282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.30 K)
  nose potential ES     =       -10.788068
  nose kinetic   EPS    =         0.212502
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338229 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5626
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        804.65        795.04

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time    6.1027: real time    6.4667


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5663: real time    1.5665
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7414: real time    1.7804

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6580602E-01  (-0.1325331E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618857 magnetization 

  free energy =  -0.460976751088E+03  energy without entropy=  -0.460708548641E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0724: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1025925E-04  (-0.1022034E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  0.7022

  free energy =  -0.460976761347E+03  energy without entropy=  -0.460708557212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9632: real time    0.9634
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0888: real time    1.1061

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1222702E-06  (-0.1734124E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618312 magnetization 

  free energy =  -0.460976761470E+03  energy without entropy=  -0.460708561106E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2262: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.47879  -631.89999  -623.81844    -1.57943    -0.03953    -1.89756
  Hartree     5.38177     3.11779     5.28774    -0.48315     0.04775    -1.07262
  E(xc)    -439.58419  -439.55290  -439.44883    -0.02006    -0.02027    -0.00267
  Local      20.99506    25.65379    22.24965     0.98261    -0.66039     2.87770
  n-local   376.99904   376.99904   376.99904     0.00000     0.00000     0.00000
  augment    17.15382    17.15382    17.15382     0.00000     0.00000     0.00000
  Kinetic   623.47432   622.48086   618.51184     0.41283     0.25515     0.49009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.02953     6.04091     9.02333    -0.68720    -0.41729     0.39493
  in kB       3.46327     1.89684     2.83332    -0.21578    -0.13103     0.12401
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     5.445       4.275       4.978      -0.174      -0.225       0.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97676147 eV

  energy  without entropy=     -460.70856111  energy(sigma->0) =     -460.84266129
 
 d Force = 0.6583343E-01[ 0.440E-01, 0.876E-01]  d Energy = 0.6581631E-01 0.171E-04
 d Force = 0.6758331E-01[ 0.236E-01, 0.112E+00]  d Ewald  = 0.6757209E-01 0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.976761  see above
  kinetic energy EKIN   =        10.545815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.65 K)
  nose potential ES     =       -11.100084
  nose kinetic   EPS    =         0.190421
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340610 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5692
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        804.57        794.38

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.012
     LOOP+:  cpu time    6.0890: real time    6.4593


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1232
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5195: real time    1.5197
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6972: real time    1.7384

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.5660486E-01  (-0.1253822E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616355 magnetization 

  free energy =  -0.461033366205E+03  energy without entropy=  -0.460766267131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1172
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0834: real time    1.0836
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2757: real time    1.2948

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7701599E-05  (-0.7613582E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0615763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5826
  0.5826

  free energy =  -0.461033373907E+03  energy without entropy=  -0.460766284056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.9857: real time    0.9864
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1040: real time    1.1276

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3347668E-07  (-0.1656886E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0615763 magnetization 

  free energy =  -0.461033373940E+03  energy without entropy=  -0.460766279020E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.41293  -631.96009  -623.87397    -1.57321    -0.13413    -1.78301
  Hartree     5.43045     3.09300     5.27513    -0.50525     0.02853    -1.05896
  E(xc)    -439.57765  -439.53829  -439.44290    -0.02081    -0.02069    -0.00243
  Local      20.89791    25.74732    22.31591     0.99192    -0.63109     2.87057
  n-local   376.94343   376.94343   376.94343     0.00000     0.00000     0.00000
  augment    17.15178    17.15178    17.15178     0.00000     0.00000     0.00000
  Kinetic   623.53475   622.40929   618.40560     0.40990     0.25934     0.51726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.05623     5.93496     8.86349    -0.69744    -0.49805     0.54341
  in kB       3.47165     1.86357     2.78313    -0.21900    -0.15639     0.17063
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.96 kB
  Total+kin.     5.531       4.326       5.010      -0.168      -0.235       0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03337394 eV

  energy  without entropy=     -460.76627902  energy(sigma->0) =     -460.89982648
 
 d Force = 0.5663217E-01[ 0.341E-01, 0.792E-01]  d Energy = 0.5661247E-01 0.197E-04
 d Force = 0.4979214E-01[ 0.406E-02, 0.955E-01]  d Ewald  = 0.4977918E-01 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.033374  see above
  kinetic energy EKIN   =        10.922328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.35 K)
  nose potential ES     =       -11.390144
  nose kinetic   EPS    =         0.158330
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342859 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5667
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        803.98        794.88

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time    6.0646: real time    6.4438


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5651: real time    1.5653
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7410: real time    1.7781

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4531522E-01  (-0.1314522E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0614279 magnetization 

  free energy =  -0.461078689128E+03  energy without entropy=  -0.460812807655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0628: real time    1.0630
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9936345E-05  (-0.9900342E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0613668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873

  free energy =  -0.461078699065E+03  energy without entropy=  -0.460812813352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0566: real time    1.0573
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1809: real time    1.1988

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.1077979E-06  (-0.1786579E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0613668 magnetization 

  free energy =  -0.461078699172E+03  energy without entropy=  -0.460812818874E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.32349  -632.01824  -623.93292    -1.55921    -0.23023    -1.65738
  Hartree     5.48923     3.06833     5.26490    -0.52622     0.00836    -1.03943
  E(xc)    -439.57358  -439.52763  -439.43797    -0.02165    -0.02122    -0.00232
  Local      20.77222    25.84144    22.37213     0.99781    -0.59782     2.84420
  n-local   376.89768   376.89768   376.89768     0.00000     0.00000     0.00000
  augment    17.15009    17.15009    17.15009     0.00000     0.00000     0.00000
  Kinetic   623.59360   622.34390   618.31732     0.40862     0.26451     0.54246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.09427     5.84409     8.71974    -0.70065    -0.57640     0.68753
  in kB       3.48359     1.83504     2.73800    -0.22000    -0.18099     0.21588
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      5.01 kB
  Total+kin.     5.617       4.375       5.041      -0.161      -0.243       0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07869917 eV

  energy  without entropy=     -460.81281887  energy(sigma->0) =     -460.94575902
 
 d Force = 0.4532697E-01[ 0.221E-01, 0.686E-01]  d Energy = 0.4532523E-01 0.174E-05
 d Force = 0.2766617E-01[-0.196E-01, 0.750E-01]  d Ewald  = 0.2765160E-01 0.146E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.078699  see above
  kinetic energy EKIN   =        11.262622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.92 K)
  nose potential ES     =       -11.648961
  nose kinetic   EPS    =         0.120133
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344906 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5548
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        803.95        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time    6.1608: real time    6.5200


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1197
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5821: real time    1.5824
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7575: real time    1.7979

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3211786E-01  (-0.1274684E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0612640 magnetization 

  free energy =  -0.461110816927E+03  energy without entropy=  -0.460846236910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0570: real time    1.0572
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1180017E-04  (-0.1174035E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0612167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001

  free energy =  -0.461110828728E+03  energy without entropy=  -0.460846260679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1840: real time    1.2103

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1031335E-06  (-0.2098179E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0612167 magnetization 

  free energy =  -0.461110828831E+03  energy without entropy=  -0.460846254108E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0679
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2936: real time    0.2939
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.20905  -632.07370  -623.99367    -1.53816    -0.32733    -1.52142
  Hartree     5.55457     3.04506     5.25733    -0.54597    -0.01285    -1.01380
  E(xc)    -439.57287  -439.52152  -439.43349    -0.02256    -0.02172    -0.00230
  Local      20.62028    25.93349    22.41609     1.00045    -0.56040     2.79804
  n-local   376.86158   376.86158   376.86158     0.00000     0.00000     0.00000
  augment    17.14887    17.14887    17.14887     0.00000     0.00000     0.00000
  Kinetic   623.65081   622.28599   618.25016     0.40888     0.27093     0.56456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.14270     5.76828     8.59536    -0.69735    -0.65137     0.82508
  in kB       3.49880     1.81124     2.69894    -0.21897    -0.20453     0.25907
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.39 kB
  total pressure  =      5.06 kB
  Total+kin.     5.699       4.418       5.068      -0.153      -0.251       0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11082883 eV

  energy  without entropy=     -460.84625411  energy(sigma->0) =     -460.97854147
 
 d Force = 0.3214552E-01[ 0.825E-02, 0.560E-01]  d Energy = 0.3212966E-01 0.159E-04
 d Force = 0.1779664E-02[-0.469E-01, 0.504E-01]  d Ewald  = 0.1763574E-02 0.161E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.110829  see above
  kinetic energy EKIN   =        11.551685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  358.90 K)
  nose potential ES     =       -11.868149
  nose kinetic   EPS    =         0.080664
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346628 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3740: real time    0.5477
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        804.88        795.78

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.010
     LOOP+:  cpu time    6.1721: real time    6.5327


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0289
     EDDAV:  cpu time    1.5786: real time    1.5789
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7540: real time    1.7938

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1752800E-01  (-0.1199230E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611684 magnetization 

  free energy =  -0.461128356727E+03  energy without entropy=  -0.460865163105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1118
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0684: real time    1.0686
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2747

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1132711E-04  (-0.1128906E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174

  free energy =  -0.461128368054E+03  energy without entropy=  -0.460865172439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1080
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9915: real time    0.9917
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1147: real time    1.1282

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1108565E-06  (-0.1940686E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611234 magnetization 

  free energy =  -0.461128368165E+03  energy without entropy=  -0.460865177415E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.06887  -632.12575  -624.05467    -1.51086    -0.42488    -1.37613
  Hartree     5.63120     3.02246     5.25359    -0.56427    -0.03501    -0.98203
  E(xc)    -439.57630  -439.52000  -439.42960    -0.02349    -0.02213    -0.00240
  Local      20.43593    26.02318    22.44502     0.99969    -0.51887     2.73199
  n-local   376.84723   376.84723   376.84723     0.00000     0.00000     0.00000
  augment    17.14809    17.14809    17.14809     0.00000     0.00000     0.00000
  Kinetic   623.70764   622.23568   618.20609     0.41086     0.27898     0.58295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.21342     5.71940     8.50426    -0.68807    -0.72190     0.95438
  in kB       3.52101     1.79589     2.67033    -0.21605    -0.22668     0.29967
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.45 kB
  total pressure  =      5.11 kB
  Total+kin.     5.779       4.454       5.093      -0.144      -0.257       0.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12836816 eV

  energy  without entropy=     -460.86517742  energy(sigma->0) =     -460.99677279
 
 d Force = 0.1752559E-01[-0.675E-02, 0.418E-01]  d Energy = 0.1753933E-01-0.137E-04
 d Force =-0.2709206E-01[-0.768E-01, 0.226E-01]  d Ewald  =-0.2710978E-01 0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.128368  see above
  kinetic energy EKIN   =        11.775932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.87 K)
  nose potential ES     =       -12.040583
  nose kinetic   EPS    =         0.045038
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347981 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3742: real time    0.5543
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        804.02        795.86

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time    6.1032: real time    6.4647


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5825: real time    1.5832
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7584: real time    1.7932

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1895334E-02  (-0.1133562E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0611227 magnetization 

  free energy =  -0.461130263388E+03  energy without entropy=  -0.460868504116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1065: real time    1.1067
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2962: real time    1.3149

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1014139E-04  (-0.1012829E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0610947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  0.7677

  free energy =  -0.461130273530E+03  energy without entropy=  -0.460868522978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1092
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1420: real time    1.1423
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2671: real time    1.2805

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1293815E-06  (-0.2067791E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0610947 magnetization 

  free energy =  -0.461130273659E+03  energy without entropy=  -0.460868516945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.90294  -632.17384  -624.11452    -1.47820    -0.52228    -1.22276
  Hartree     5.71471     3.00161     5.25386    -0.58108    -0.05804    -0.94407
  E(xc)    -439.58397  -439.52268  -439.42712    -0.02435    -0.02242    -0.00259
  Local      20.22346    26.10814    22.45752     0.99572    -0.47324     2.64632
  n-local   376.83790   376.83790   376.83790     0.00000     0.00000     0.00000
  augment    17.14784    17.14784    17.14784     0.00000     0.00000     0.00000
  Kinetic   623.76381   622.19401   618.18704     0.41425     0.28887     0.59667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.28931     5.68149     8.43103    -0.67366    -0.78710     1.07357
  in kB       3.54484     1.78399     2.64734    -0.21153    -0.24715     0.33710
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.49 kB
  total pressure  =      5.14 kB
  Total+kin.     5.849       4.476       5.109      -0.135      -0.262       0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13027366 eV

  energy  without entropy=     -460.86851695  energy(sigma->0) =     -460.99939530
 
 d Force = 0.1940480E-02[-0.227E-01, 0.265E-01]  d Energy = 0.1905494E-02 0.350E-04
 d Force =-0.5798528E-01[-0.108E+00,-0.757E-02]  d Ewald  =-0.5800359E-01 0.183E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.130274  see above
  kinetic energy EKIN   =        11.924315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.48 K)
  nose potential ES     =       -12.160738
  nose kinetic   EPS    =         0.017888
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348809 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3784: real time    0.5622
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.36        796.29

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time    6.3101: real time    6.6887


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5965: real time    1.5968
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7722: real time    1.8092

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1418806E-01  (-0.1253031E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0611532 magnetization 

  free energy =  -0.461116085468E+03  energy without entropy=  -0.460855804883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0742: real time    1.0744
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2647: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1335578E-04  (-0.1331068E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0611347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975

  free energy =  -0.461116098824E+03  energy without entropy=  -0.460855807247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0634: real time    1.0636
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1855: real time    1.2087

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1058829E-06  (-0.2353447E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0611347 magnetization 

  free energy =  -0.461116098930E+03  energy without entropy=  -0.460855816280E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.71202  -632.21748  -624.17200    -1.44104    -0.61886    -1.06278
  Hartree     5.81011     2.98165     5.25879    -0.59627    -0.08206    -0.90027
  E(xc)    -439.59544  -439.52895  -439.42732    -0.02510    -0.02266    -0.00285
  Local      19.97759    26.18848    22.45240     0.98849    -0.42322     2.54195
  n-local   376.85007   376.85007   376.85007     0.00000     0.00000     0.00000
  augment    17.14816    17.14816    17.14816     0.00000     0.00000     0.00000
  Kinetic   623.82083   622.16074   618.19313     0.41902     0.30088     0.60557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.38780     5.67118     8.39174    -0.65489    -0.84592     1.18162
  in kB       3.57576     1.78075     2.63500    -0.20563    -0.26562     0.37103
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.51 kB
  total pressure  =      5.17 kB
  Total+kin.     5.911       4.488       5.118      -0.126      -0.266       0.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11609893 eV

  energy  without entropy=     -460.85581628  energy(sigma->0) =     -460.98595760
 
 d Force =-0.1415477E-01[-0.389E-01, 0.106E-01]  d Energy =-0.1417473E-01 0.200E-04
 d Force =-0.8977682E-01[-0.141E+00,-0.390E-01]  d Ewald  =-0.8979545E-01 0.186E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.116099  see above
  kinetic energy EKIN   =        11.989289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.50 K)
  nose potential ES     =       -12.224959
  nose kinetic   EPS    =         0.002646
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349123 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3741: real time    0.5551
    FEWALD:  cpu time    0.0230: real time    0.0239

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        804.26        796.21

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time    6.2039: real time    6.5663


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5940: real time    1.5944
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7699: real time    1.8070

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3012930E-01  (-0.1282221E-03)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0612511 magnetization 

  free energy =  -0.461085969525E+03  energy without entropy=  -0.460827162163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0671: real time    1.0677
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1176183E-04  (-0.1174105E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0612457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  0.7065

  free energy =  -0.461085981287E+03  energy without entropy=  -0.460827185152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0121: real time    1.0123
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1393: real time    1.1575

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9686710E-07  (-0.2048118E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0612457 magnetization 

  free energy =  -0.461085981383E+03  energy without entropy=  -0.460827177049E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.49769  -632.25636  -624.22617    -1.40025    -0.71392    -0.89782
  Hartree     5.91151     2.96378     5.26809    -0.60966    -0.10706    -0.85101
  E(xc)    -439.60963  -439.53820  -439.43130    -0.02573    -0.02291    -0.00314
  Local      19.70575    26.26189    22.42974     0.97806    -0.36872     2.42020
  n-local   376.87582   376.87582   376.87582     0.00000     0.00000     0.00000
  augment    17.14904    17.14904    17.14904     0.00000     0.00000     0.00000
  Kinetic   623.87726   622.13703   618.22452     0.42489     0.31501     0.60901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.50057     5.68151     8.37825    -0.63268    -0.89760     1.27725
  in kB       3.61117     1.78399     2.63076    -0.19866    -0.28185     0.40106
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.51 kB
  total pressure  =      5.19 kB
  Total+kin.     5.962       4.486       5.116      -0.117      -0.269       0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08598138 eV

  energy  without entropy=     -460.82717705  energy(sigma->0) =     -460.95657922
 
 d Force =-0.3009131E-01[-0.547E-01,-0.549E-02]  d Energy =-0.3011755E-01 0.262E-04
 d Force =-0.1212593E+00[-0.172E+00,-0.706E-01]  d Ewald  =-0.1212778E+00 0.184E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085981  see above
  kinetic energy EKIN   =        11.967744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.83 K)
  nose potential ES     =       -12.231646
  nose kinetic   EPS    =         0.001002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348882 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5451
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        803.79        796.64

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time    6.1567: real time    6.4949


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6028: real time    1.6030
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7781: real time    1.8131

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4541485E-01  (-0.1334821E-03)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0614306 magnetization 

  free energy =  -0.461040566435E+03  energy without entropy=  -0.460783228098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1230: real time    0.1341
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0956: real time    1.0964
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.3114: real time    1.3243

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1271318E-04  (-0.1271083E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0614357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956

  free energy =  -0.461040579149E+03  energy without entropy=  -0.460783235450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1247
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1302: real time    1.1304
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2849

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1260187E-06  (-0.2284518E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0614357 magnetization 

  free energy =  -0.461040579275E+03  energy without entropy=  -0.460783242584E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.26226  -632.29033  -624.27639    -1.35664    -0.80678    -0.72966
  Hartree     6.02298     2.94661     5.28263    -0.62131    -0.13278    -0.79653
  E(xc)    -439.62539  -439.54977  -439.43949    -0.02629    -0.02320    -0.00337
  Local      19.40509    26.32978    22.38877     0.96459    -0.30997     2.28237
  n-local   376.91901   376.91901   376.91901     0.00000     0.00000     0.00000
  augment    17.15055    17.15055    17.15055     0.00000     0.00000     0.00000
  Kinetic   623.93425   622.12170   618.28070     0.43164     0.33135     0.60714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.63272     5.71605     8.39427    -0.60801    -0.94138     1.35994
  in kB       3.65267     1.79484     2.63580    -0.19091    -0.29559     0.42702
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.50 kB
  total pressure  =      5.19 kB
  Total+kin.     6.004       4.472       5.106      -0.109      -0.271       0.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04057927 eV

  energy  without entropy=     -460.78324258  energy(sigma->0) =     -460.91191093
 
 d Force =-0.4536154E-01[-0.698E-01,-0.209E-01]  d Energy =-0.4540211E-01 0.406E-04
 d Force =-0.1512265E+00[-0.201E+00,-0.101E+00]  d Ewald  =-0.1512442E+00 0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2122


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.040579  see above
  kinetic energy EKIN   =        11.861175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.52 K)
  nose potential ES     =       -12.181330
  nose kinetic   EPS    =         0.012642
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348091 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.5635
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        803.55        797.11

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time    6.3379: real time    6.7075


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5946: real time    1.5948
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7700: real time    1.8071

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.5941366E-01  (-0.1369487E-03)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0616847 magnetization 

  free energy =  -0.460981165488E+03  energy without entropy=  -0.460725253560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1098
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0816: real time    1.0818
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2676: real time    1.2871

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1260827E-04  (-0.1261149E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0617028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  0.7657

  free energy =  -0.460981178097E+03  energy without entropy=  -0.460725275409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0389: real time    1.0396
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1646: real time    1.1804

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1221542E-06  (-0.2149393E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0617028 magnetization 

  free energy =  -0.460981178219E+03  energy without entropy=  -0.460725267496E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2311
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.00868  -632.31939  -624.32233    -1.31094    -0.89673    -0.56013
  Hartree     6.13842     2.93143     5.30120    -0.63102    -0.15929    -0.73739
  E(xc)    -439.64169  -439.56323  -439.45173    -0.02682    -0.02351    -0.00350
  Local      19.08464    26.39040    22.33118     0.94802    -0.24686     2.13044
  n-local   376.97523   376.97523   376.97523     0.00000     0.00000     0.00000
  augment    17.15269    17.15269    17.15269     0.00000     0.00000     0.00000
  Kinetic   623.98982   622.11536   618.36050     0.43901     0.34973     0.59960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.77894     5.77100     8.43526    -0.58175    -0.97666     1.42903
  in kB       3.69858     1.81209     2.64867    -0.18267    -0.30667     0.44871
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.47 kB
  total pressure  =      5.19 kB
  Total+kin.     6.034       4.445       5.085      -0.103      -0.272       0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98117822 eV

  energy  without entropy=     -460.72526750  energy(sigma->0) =     -460.85322286
 
 d Force =-0.5938191E-01[-0.833E-01,-0.355E-01]  d Energy =-0.5940106E-01 0.191E-04
 d Force =-0.1785504E+00[-0.228E+00,-0.129E+00]  d Ewald  =-0.1785671E+00 0.168E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.981178  see above
  kinetic energy EKIN   =        11.675641
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.76 K)
  nose potential ES     =       -12.076635
  nose kinetic   EPS    =         0.035340
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346832 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3778: real time    0.5785
    FEWALD:  cpu time    0.0234: real time    0.0241

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.67        796.88

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    6.1859: real time    6.5833


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5962: real time    1.5967
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7721: real time    1.8092

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.7158439E-01  (-0.1353345E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0620085 magnetization 

  free energy =  -0.460909593705E+03  energy without entropy=  -0.460655062389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0489: real time    1.0493
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2380: real time    1.2547

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1443618E-04  (-0.1443311E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0620340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.460909608141E+03  energy without entropy=  -0.460655066791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1057: real time    0.1267
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0663: real time    1.0665
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2004: real time    1.2218

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.1172548E-06  (-0.2295216E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0620340 magnetization 

  free energy =  -0.460909608258E+03  energy without entropy=  -0.460655074986E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2173: real time    0.2174
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.74042  -632.34373  -624.36400    -1.26378    -0.98311    -0.39105
  Hartree     6.26224     2.91634     5.32454    -0.63879    -0.18644    -0.67423
  E(xc)    -439.65805  -439.57821  -439.46759    -0.02739    -0.02382    -0.00351
  Local      18.74258    26.44621    22.25705     0.92847    -0.17952     1.96653
  n-local   377.03864   377.03864   377.03864     0.00000     0.00000     0.00000
  augment    17.15538    17.15538    17.15538     0.00000     0.00000     0.00000
  Kinetic   624.04439   622.11625   618.46202     0.44682     0.37012     0.58706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.93326     5.83939     8.49455    -0.55466    -1.00278     1.48481
  in kB       3.74704     1.83356     2.66729    -0.17416    -0.31487     0.46623
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.42 kB
  total pressure  =      5.17 kB
  Total+kin.     6.053       4.405       5.055      -0.098      -0.272       0.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90960826 eV

  energy  without entropy=     -460.65507499  energy(sigma->0) =     -460.78234162
 
 d Force =-0.7156064E-01[-0.948E-01,-0.483E-01]  d Energy =-0.7156996E-01 0.932E-05
 d Force =-0.2022439E+00[-0.250E+00,-0.154E+00]  d Ewald  =-0.2022585E+00 0.146E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.909608  see above
  kinetic energy EKIN   =        11.421219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.85 K)
  nose potential ES     =       -11.922134
  nose kinetic   EPS    =         0.065357
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345166 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3782: real time    0.5972
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.95        796.68

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time    6.1881: real time    6.6246


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1180
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5431: real time    1.5433
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7194: real time    1.7562

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.8153493E-01  (-0.1177188E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0623846 magnetization 

  free energy =  -0.460828073216E+03  energy without entropy=  -0.460574841756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1089: real time    0.1245
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0623: real time    1.0625
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.2811

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9873090E-05  (-0.9893483E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0624161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  0.7152

  free energy =  -0.460828083089E+03  energy without entropy=  -0.460574862575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1252
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0347: real time    1.0348
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1648: real time    1.1888

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.6198024E-07  (-0.1920160E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0624161 magnetization 

  free energy =  -0.460828083151E+03  energy without entropy=  -0.460574852876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.46127  -632.36365  -624.40170    -1.21566    -1.06530    -0.22418
  Hartree     6.38732     2.90277     5.35090    -0.64464    -0.21425    -0.60783
  E(xc)    -439.67437  -439.59454  -439.48662    -0.02808    -0.02411    -0.00343
  Local      18.39020    26.49572    22.16925     0.90606    -0.10796     1.79311
  n-local   377.12027   377.12027   377.12027     0.00000     0.00000     0.00000
  augment    17.15848    17.15848    17.15848     0.00000     0.00000     0.00000
  Kinetic   624.09511   622.12461   618.58289     0.45499     0.39216     0.56961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.10425     5.93217     8.58198    -0.52733    -1.01946     1.52728
  in kB       3.80073     1.86270     2.69474    -0.16558    -0.32011     0.47957
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      5.15 kB
  Total+kin.     6.065       4.359       5.020      -0.094      -0.272       0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82808315 eV

  energy  without entropy=     -460.57485288  energy(sigma->0) =     -460.70146801
 
 d Force =-0.8154690E-01[-0.104E+00,-0.590E-01]  d Energy =-0.8152511E-01-0.218E-04
 d Force =-0.2215243E+00[-0.268E+00,-0.175E+00]  d Ewald  =-0.2215369E+00 0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2190


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.828083  see above
  kinetic energy EKIN   =        11.110886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.21 K)
  nose potential ES     =       -11.724095
  nose kinetic   EPS    =         0.098087
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343205 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5859
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        804.02        797.15

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time    6.1359: real time    6.5471


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5924: real time    1.5927
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7684: real time    1.8061

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.8901275E-01  (-0.1182852E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0627949 magnetization 

  free energy =  -0.460739070337E+03  energy without entropy=  -0.460487072046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0486: real time    1.0488
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2550

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1035963E-04  (-0.1037590E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0628320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  0.7902

  free energy =  -0.460739080696E+03  energy without entropy=  -0.460487074424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9722: real time    0.9724
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0861: real time    1.1226

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6120081E-07  (-0.1769615E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0628320 magnetization 

  free energy =  -0.460739080758E+03  energy without entropy=  -0.460487081761E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.17518  -632.37959  -624.43601    -1.16699    -1.14274    -0.06115
  Hartree     6.51750     2.88871     5.38107    -0.64865    -0.24253    -0.53877
  E(xc)    -439.69103  -439.61192  -439.50838    -0.02890    -0.02440    -0.00327
  Local      18.02695    26.54201    22.06832     0.88090    -0.03234     1.61239
  n-local   377.20369   377.20369   377.20369     0.00000     0.00000     0.00000
  augment    17.16185    17.16185    17.16185     0.00000     0.00000     0.00000
  Kinetic   624.14179   622.13836   618.72069     0.46329     0.41571     0.54800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.27408     6.03161     8.67975    -0.50035    -1.02631     1.55720
  in kB       3.85406     1.89392     2.72544    -0.15711    -0.32226     0.48896
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      5.12 kB
  Total+kin.     6.067       4.305       4.978      -0.091      -0.271       0.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73908076 eV

  energy  without entropy=     -460.48708176  energy(sigma->0) =     -460.61308126
 
 d Force =-0.8905112E-01[-0.111E+00,-0.674E-01]  d Energy =-0.8900239E-01-0.487E-04
 d Force =-0.2358367E+00[-0.281E+00,-0.191E+00]  d Ewald  =-0.2358469E+00 0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.739081  see above
  kinetic energy EKIN   =        10.759421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.29 K)
  nose potential ES     =       -11.490166
  nose kinetic   EPS    =         0.128786
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341040 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5603
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        803.91        797.23

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time    6.3400: real time    6.7092


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5179: real time    1.5181
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6934: real time    1.7318

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.9396098E-01  (-0.1092961E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0632292 magnetization 

  free energy =  -0.460645119717E+03  energy without entropy=  -0.460394260551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1252
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2531: real time    1.2800

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5370123E-05  (-0.5341038E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0632784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720

  free energy =  -0.460645125087E+03  energy without entropy=  -0.460394272401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9000: real time    0.9002
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0244: real time    1.0423

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.1556236E-07  (-0.1095302E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0632784 magnetization 

  free energy =  -0.460645125072E+03  energy without entropy=  -0.460394264606E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.88613  -632.39206  -624.46770    -1.11805    -1.21496     0.09659
  Hartree     6.64606     2.87525     5.41321    -0.65064    -0.27120    -0.46771
  E(xc)    -439.70848  -439.63013  -439.53221    -0.02984    -0.02468    -0.00301
  Local      17.66392    26.58430    21.95774     0.85295     0.04715     1.42676
  n-local   377.30013   377.30013   377.30013     0.00000     0.00000     0.00000
  augment    17.16549    17.16549    17.16549     0.00000     0.00000     0.00000
  Kinetic   624.18194   622.15750   618.87261     0.47159     0.44032     0.52242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.45143     6.14898     8.79777    -0.47398    -1.02337     1.57504
  in kB       3.90974     1.93078     2.76249    -0.14883    -0.32134     0.49456
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.08 kB
  Total+kin.     6.064       4.249       4.935      -0.090      -0.268       0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64512507 eV

  energy  without entropy=     -460.39426461  energy(sigma->0) =     -460.51969484
 
 d Force =-0.9395828E-01[-0.115E+00,-0.732E-01]  d Energy =-0.9395569E-01-0.260E-05
 d Force =-0.2448718E+00[-0.288E+00,-0.202E+00]  d Ewald  =-0.2448799E+00 0.810E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2327


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.645125  see above
  kinetic energy EKIN   =        10.382175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.57 K)
  nose potential ES     =       -11.229014
  nose kinetic   EPS    =         0.153272
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338692 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3743: real time    0.6455
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        804.96        796.84

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    5.9574: real time    6.4472


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1371
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5580: real time    1.5582
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7328: real time    1.7896

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.9625324E-01  (-0.1113756E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0636912 magnetization 

  free energy =  -0.460548871847E+03  energy without entropy=  -0.460299065801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0569: real time    1.0573
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2453: real time    1.2614

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6996966E-05  (-0.6987100E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0637392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901

  free energy =  -0.460548878844E+03  energy without entropy=  -0.460299059341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1093
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9492: real time    0.9494
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0676: real time    1.0872

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.8827556E-08  (-0.1488211E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0637392 magnetization 

  free energy =  -0.460548878835E+03  energy without entropy=  -0.460299069006E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.59793  -632.40169  -624.49773    -1.06904    -1.28154     0.24774
  Hartree     6.77610     2.86066     5.44758    -0.65071    -0.29998    -0.39537
  E(xc)    -439.72719  -439.64888  -439.55732    -0.03080    -0.02489    -0.00267
  Local      17.30143    26.62552    21.83887     0.82244     0.13015     1.23840
  n-local   377.39808   377.39808   377.39808     0.00000     0.00000     0.00000
  augment    17.16924    17.16924    17.16924     0.00000     0.00000     0.00000
  Kinetic   624.21508   622.18004   619.03567     0.47978     0.46576     0.49372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.62331     6.27147     8.92288    -0.44832    -1.01050     1.58183
  in kB       3.96371     1.96924     2.80178    -0.14077    -0.31730     0.49669
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.05 kB
  Total+kin.     6.054       4.192       4.891      -0.089      -0.265       0.310


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54887884 eV

  energy  without entropy=     -460.29906901  energy(sigma->0) =     -460.42397392
 
 d Force =-0.9627662E-01[-0.116E+00,-0.764E-01]  d Energy =-0.9624624E-01-0.304E-04
 d Force =-0.2485521E+00[-0.290E+00,-0.207E+00]  d Ewald  =-0.2485574E+00 0.537E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1412: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.548879  see above
  kinetic energy EKIN   =         9.994044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.51 K)
  nose potential ES     =       -10.949941
  nose kinetic   EPS    =         0.168457
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336319 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3734: real time    0.5631
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        805.08        798.36

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.989
     LOOP+:  cpu time    6.0297: real time    6.4127


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5878: real time    1.5881
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7626: real time    1.8006

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.9606943E-01  (-0.1142417E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641581 magnetization 

  free energy =  -0.460452809415E+03  energy without entropy=  -0.460203950623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1085
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0565: real time    1.0567
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2447: real time    1.2577

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7358171E-05  (-0.7375006E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0642112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  0.7229

  free energy =  -0.460452816773E+03  energy without entropy=  -0.460203962297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8939: real time    0.8948
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0135: real time    1.0355

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3259538E-07  (-0.1198926E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0642112 magnetization 

  free energy =  -0.460452816806E+03  energy without entropy=  -0.460203957066E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.31413  -632.40907  -624.52713    -1.02004    -1.34214     0.39127
  Hartree     6.90207     2.84605     5.48242    -0.64910    -0.32884    -0.32235
  E(xc)    -439.74722  -439.66796  -439.58282    -0.03171    -0.02497    -0.00224
  Local      16.94913    26.66514    21.71518     0.78976     0.21648     1.04939
  n-local   377.49700   377.49700   377.49700     0.00000     0.00000     0.00000
  augment    17.17306    17.17306    17.17306     0.00000     0.00000     0.00000
  Kinetic   624.23867   622.20597   619.20723     0.48786     0.49163     0.46229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.78707     6.39870     9.05344    -0.42322    -0.98784     1.57836
  in kB       4.01513     2.00919     2.84277    -0.13289    -0.31018     0.49560
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.01 kB
  Total+kin.     6.041       4.136       4.847      -0.090      -0.260       0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45281681 eV

  energy  without entropy=     -460.20395707  energy(sigma->0) =     -460.32838694
 
 d Force =-0.9607723E-01[-0.115E+00,-0.770E-01]  d Energy =-0.9606203E-01-0.152E-04
 d Force =-0.2470076E+00[-0.287E+00,-0.207E+00]  d Ewald  =-0.2470110E+00 0.341E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1411: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.452817  see above
  kinetic energy EKIN   =         9.608716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.54 K)
  nose potential ES     =       -10.662522
  nose kinetic   EPS    =         0.172673
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333949 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3723: real time    0.7476
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        805.51        797.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.989
     LOOP+:  cpu time    6.0020: real time    6.5559


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2259: real time    0.4581
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5535: real time    1.5542
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.8715: real time    2.1073

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.9350076E-01  (-0.1026230E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0646351 magnetization 

  free energy =  -0.460359316016E+03  energy without entropy=  -0.460111315156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1128
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0839: real time    1.0841
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2706: real time    1.2895

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5277485E-05  (-0.5271836E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0646837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750

  free energy =  -0.460359321293E+03  energy without entropy=  -0.460111311587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1098
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9034: real time    0.9036
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0286: real time    1.0416

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2023626E-07  (-0.1027560E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0646837 magnetization 

  free energy =  -0.460359321273E+03  energy without entropy=  -0.460111318289E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.03797  -632.41484  -624.55700    -0.97107    -1.39647     0.52631
  Hartree     7.02654     2.82960     5.51819    -0.64576    -0.35757    -0.24928
  E(xc)    -439.76822  -439.68716  -439.60796    -0.03253    -0.02490    -0.00177
  Local      16.60731    26.70631    21.58774     0.75502     0.30576     0.86162
  n-local   377.58994   377.58994   377.58994     0.00000     0.00000     0.00000
  augment    17.17687    17.17687    17.17687     0.00000     0.00000     0.00000
  Kinetic   624.25239   622.23295   619.38478     0.49557     0.51771     0.42886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.93537     6.52217     9.18107    -0.39877    -0.95547     1.56574
  in kB       4.06170     2.04796     2.88285    -0.12521    -0.30002     0.49164
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.97 kB
  Total+kin.     6.023       4.082       4.805      -0.091      -0.255       0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.35932127 eV

  energy  without entropy=     -460.11131829  energy(sigma->0) =     -460.23531978
 
 d Force =-0.9350971E-01[-0.112E+00,-0.753E-01]  d Energy =-0.9349553E-01-0.142E-04
 d Force =-0.2405142E+00[-0.278E+00,-0.203E+00]  d Ewald  =-0.2405154E+00 0.115E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.359321  see above
  kinetic energy EKIN   =         9.238164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.02 K)
  nose potential ES     =       -10.376263
  nose kinetic   EPS    =         0.165760
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331661 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3769: real time    0.5299
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        805.94        797.89

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.989
     LOOP+:  cpu time    6.1613: real time    6.7297


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.2657
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5102: real time    1.5105
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6877: real time    1.8705

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.8871640E-01  (-0.1013548E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0650944 magnetization 

  free energy =  -0.460270604895E+03  energy without entropy=  -0.460023356302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1147
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0952: real time    1.0954
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2722: real time    1.3035

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6101758E-05  (-0.6089630E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0651446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.460270610996E+03  energy without entropy=  -0.460023371631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9720: real time    0.9722
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0957: real time    1.1128

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1895569E-07  (-0.1161361E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0651446 magnetization 

  free energy =  -0.460270611015E+03  energy without entropy=  -0.460023363735E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.77230  -632.41961  -624.58842    -0.92211    -1.44431     0.65223
  Hartree     7.14458     2.81231     5.55306    -0.64066    -0.38603    -0.17660
  E(xc)    -439.78931  -439.70642  -439.63237    -0.03322    -0.02469    -0.00124
  Local      16.28409    26.74863    21.46003     0.71836     0.39764     0.67677
  n-local   377.67992   377.67992   377.67992     0.00000     0.00000     0.00000
  augment    17.18058    17.18058    17.18058     0.00000     0.00000     0.00000
  Kinetic   624.25457   622.26063   619.56570     0.50272     0.54353     0.39365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.07063     6.64455     9.30701    -0.37492    -0.91386     1.54481
  in kB       4.10417     2.08638     2.92240    -0.11772    -0.28695     0.48507
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.93 kB
  Total+kin.     6.004       4.033       4.767      -0.092      -0.247       0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27061102 eV

  energy  without entropy=     -460.02336374  energy(sigma->0) =     -460.14698738
 
 d Force =-0.8872391E-01[-0.106E+00,-0.713E-01]  d Energy =-0.8871026E-01-0.137E-04
 d Force =-0.2294908E+00[-0.266E+00,-0.193E+00]  d Ewald  =-0.2294898E+00-0.107E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1935


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.270611  see above
  kinetic energy EKIN   =         8.892464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.28 K)
  nose potential ES     =       -10.100311
  nose kinetic   EPS    =         0.148951
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329507 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5330
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        805.31        797.54

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
     LOOP+:  cpu time    6.0415: real time    6.5214


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1268
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5465: real time    1.5467
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7216: real time    1.7670

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.8200072E-01  (-0.1072710E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0655412 magnetization 

  free energy =  -0.460188610272E+03  energy without entropy=  -0.459942025616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2850

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5127184E-05  (-0.5127751E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0655835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.460188615400E+03  energy without entropy=  -0.459942025460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8958: real time    0.8960
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0158: real time    1.0356

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1337366E-07  (-0.9417937E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0655835 magnetization 

  free energy =  -0.460188615386E+03  energy without entropy=  -0.459942030190E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0656
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.51953  -632.42392  -624.62246    -0.87309    -1.48550     0.76855
  Hartree     7.25829     2.79278     5.58737    -0.63401    -0.41407    -0.10474
  E(xc)    -439.80941  -439.72558  -439.65607    -0.03380    -0.02438    -0.00062
  Local      15.97942    26.79457    21.33333     0.68020     0.49175     0.49620
  n-local   377.76550   377.76550   377.76550     0.00000     0.00000     0.00000
  augment    17.18412    17.18412    17.18412     0.00000     0.00000     0.00000
  Kinetic   624.24519   622.28711   619.74770     0.50915     0.56891     0.35730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.19208     6.76308     9.42799    -0.35155    -0.86331     1.51669
  in kB       4.14231     2.12360     2.96038    -0.11039    -0.27108     0.47624
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.90 kB
  Total+kin.     5.986       3.991       4.733      -0.094      -0.239       0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.18861539 eV

  energy  without entropy=     -459.94203019  energy(sigma->0) =     -460.06532279
 
 d Force =-0.8200088E-01[-0.987E-01,-0.653E-01]  d Energy =-0.8199563E-01-0.525E-05
 d Force =-0.2144271E+00[-0.249E+00,-0.180E+00]  d Ewald  =-0.2144246E+00-0.244E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.188615  see above
  kinetic energy EKIN   =         8.579682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.57 K)
  nose potential ES     =        -9.843200
  nose kinetic   EPS    =         0.124607
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327526 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5423
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.14 KBytes
  max/ min on nodes  :        804.14        797.77

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
     LOOP+:  cpu time    5.9884: real time    6.3440


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5056: real time    1.5058
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6806: real time    1.7188

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.7364327E-01  (-0.9628366E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659521 magnetization 

  free energy =  -0.460114972129E+03  energy without entropy=  -0.459868950975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0838: real time    1.0841
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2750: real time    1.2937

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4359570E-05  (-0.4353682E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984

  free energy =  -0.460114976489E+03  energy without entropy=  -0.459868962370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8844: real time    0.8846
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0124: real time    1.0281

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5697984E-08  (-0.8171074E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659951 magnetization 

  free energy =  -0.460114976494E+03  energy without entropy=  -0.459868956303E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.28170  -632.42827  -624.66009    -0.82392    -1.51990     0.87500
  Hartree     7.36385     2.77193     5.61977    -0.62594    -0.44156    -0.03413
  E(xc)    -439.82739  -439.74452  -439.67920    -0.03428    -0.02402     0.00012
  Local      15.69939    26.84367    21.21042     0.64087     0.58774     0.32109
  n-local   377.84521   377.84521   377.84521     0.00000     0.00000     0.00000
  augment    17.18744    17.18744    17.18744     0.00000     0.00000     0.00000
  Kinetic   624.22313   622.31224   619.92858     0.51470     0.59349     0.32022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.29844     6.87620     9.54063    -0.32857    -0.80427     1.48229
  in kB       4.17570     2.15912     2.99575    -0.10317    -0.25254     0.46544
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.88 kB
  Total+kin.     5.969       3.956       4.705      -0.097      -0.229       0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.11497649 eV

  energy  without entropy=     -459.86895630  energy(sigma->0) =     -459.99196640
 
 d Force =-0.7365634E-01[-0.898E-01,-0.575E-01]  d Energy =-0.7363889E-01-0.174E-04
 d Force =-0.1958620E+00[-0.229E+00,-0.163E+00]  d Ewald  =-0.1958580E+00-0.401E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.114976  see above
  kinetic energy EKIN   =         8.306001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.06 K)
  nose potential ES     =        -9.612651
  nose kinetic   EPS    =         0.095849
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325778 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5690
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.20        797.46

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
     LOOP+:  cpu time    5.9576: real time    6.3370


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5398: real time    1.5402
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7144: real time    1.7521

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.6386356E-01  (-0.9595989E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0663343 magnetization 

  free energy =  -0.460051112927E+03  energy without entropy=  -0.459805570670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1121
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0809: real time    1.0811
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.2875

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5703276E-05  (-0.5692884E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0663683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6132
  0.6132

  free energy =  -0.460051118631E+03  energy without entropy=  -0.459805567939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1178
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9126: real time    0.9128
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0423: real time    1.0583

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4806225E-08  (-0.1068925E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0663683 magnetization 

  free energy =  -0.460051118635E+03  energy without entropy=  -0.459805573479E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.06041  -632.43311  -624.70219    -0.77450    -1.54741     0.97144
  Hartree     7.46332     2.74854     5.65055    -0.61652    -0.46832     0.03486
  E(xc)    -439.84242  -439.76287  -439.70173    -0.03468    -0.02361     0.00098
  Local      15.44338    26.89805    21.09222     0.60069     0.68512     0.15244
  n-local   377.91255   377.91255   377.91255     0.00000     0.00000     0.00000
  augment    17.19044    17.19044    17.19044     0.00000     0.00000     0.00000
  Kinetic   624.18849   622.33416   620.10664     0.51911     0.61703     0.28285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.38387     6.97628     9.63699    -0.30589    -0.73719     1.44257
  in kB       4.20253     2.19055     3.02601    -0.09605    -0.23148     0.45297
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.85 kB
  Total+kin.     5.952       3.927       4.680      -0.099      -0.218       0.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.05111864 eV

  energy  without entropy=     -459.80557348  energy(sigma->0) =     -459.92834606
 
 d Force =-0.6388487E-01[-0.795E-01,-0.483E-01]  d Energy =-0.6385786E-01-0.270E-04
 d Force =-0.1743424E+00[-0.207E+00,-0.142E+00]  d Ewald  =-0.1743373E+00-0.506E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.051119  see above
  kinetic energy EKIN   =         8.076081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.92 K)
  nose potential ES     =        -9.415423
  nose kinetic   EPS    =         0.066160
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324301 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5576
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        803.09        797.58

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0119: real time    6.3680


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5248: real time    1.5250
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7001: real time    1.7366

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.5290838E-01  (-0.9349399E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0666645 magnetization 

  free energy =  -0.459998210247E+03  energy without entropy=  -0.459753048482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0730: real time    1.0735
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5054834E-05  (-0.5075566E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0666926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  0.7337

  free energy =  -0.459998215302E+03  energy without entropy=  -0.459753056631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.9311: real time    0.9314
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0594: real time    1.0746

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2000161E-07  (-0.8599988E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0666926 magnetization 

  free energy =  -0.459998215322E+03  energy without entropy=  -0.459753052905E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.85695  -632.43881  -624.74952    -0.72472    -1.56794     1.05786
  Hartree     7.55302     2.72371     5.67838    -0.60578    -0.49408     0.10201
  E(xc)    -439.85389  -439.78010  -439.72328    -0.03500    -0.02314     0.00192
  Local      15.21672    26.95683    20.98103     0.55990     0.78330    -0.00897
  n-local   377.97617   377.97617   377.97617     0.00000     0.00000     0.00000
  augment    17.19304    17.19304    17.19304     0.00000     0.00000     0.00000
  Kinetic   624.14030   622.35291   620.28022     0.52222     0.63924     0.24547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.45693     7.07227     9.72456    -0.28338    -0.66262     1.39829
  in kB       4.22547     2.22069     3.05351    -0.08898    -0.20806     0.43906
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.84 kB
  Total+kin.     5.940       3.907       4.662      -0.102      -0.205       0.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.99821532 eV

  energy  without entropy=     -459.75305290  energy(sigma->0) =     -459.87563411
 
 d Force =-0.5293993E-01[-0.681E-01,-0.378E-01]  d Energy =-0.5290331E-01-0.366E-04
 d Force =-0.1504374E+00[-0.182E+00,-0.119E+00]  d Ewald  =-0.1504311E+00-0.630E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.998215  see above
  kinetic energy EKIN   =         7.893285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.24 K)
  nose potential ES     =        -9.257194
  nose kinetic   EPS    =         0.039000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323124 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5550
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        803.32        796.88

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.993
     LOOP+:  cpu time    6.0093: real time    6.3501


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4950: real time    1.4952
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6695: real time    1.7047

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.4114159E-01  (-0.9442894E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0669426 magnetization 

  free energy =  -0.459957073711E+03  energy without entropy=  -0.459712212476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1094
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2736

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4115244E-05  (-0.4081297E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0669641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5757
  0.5757

  free energy =  -0.459957077826E+03  energy without entropy=  -0.459712208879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8679: real time    0.8682
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9959: real time    1.0134

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.1220133E-07  (-0.9066568E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0669641 magnetization 

  free energy =  -0.459957077814E+03  energy without entropy=  -0.459712213861E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.67226  -632.44564  -624.80270    -0.67449    -1.58139     1.13437
  Hartree     7.63530     2.69627     5.70384    -0.59384    -0.51871     0.16703
  E(xc)    -439.86169  -439.79547  -439.74309    -0.03521    -0.02258     0.00290
  Local      15.01793    27.02174    20.87702     0.51889     0.88176    -0.16245
  n-local   378.02611   378.02611   378.02611     0.00000     0.00000     0.00000
  augment    17.19521    17.19521    17.19521     0.00000     0.00000     0.00000
  Kinetic   624.07901   622.36711   620.44843     0.52376     0.66000     0.20835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.50812     7.15384     9.79333    -0.26088    -0.58093     1.35020
  in kB       4.24154     2.24630     3.07510    -0.08192    -0.18241     0.42396
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.82 kB
  Total+kin.     5.930       3.895       4.648      -0.105      -0.192       0.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.95707781 eV

  energy  without entropy=     -459.71221386  energy(sigma->0) =     -459.83464584
 
 d Force =-0.4115238E-01[-0.560E-01,-0.263E-01]  d Energy =-0.4113751E-01-0.149E-04
 d Force =-0.1246773E+00[-0.155E+00,-0.941E-01]  d Ewald  =-0.1246706E+00-0.674E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2153


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.957078  see above
  kinetic energy EKIN   =         7.759853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.09 K)
  nose potential ES     =        -9.142478
  nose kinetic   EPS    =         0.017456
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322247 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5591
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        802.93        796.45

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    5.9074: real time    6.2860


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.3598: real time    1.3601
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5351: real time    1.5740

 eigenvalue-minimisations  :   748
 total energy-change (2. order) : 0.2878976E-01  (-0.9997324E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0671630 magnetization 

  free energy =  -0.459928288064E+03  energy without entropy=  -0.459683635983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0817: real time    1.0819
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2724: real time    1.2899

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2781339E-05  (-0.2769286E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0671817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7055
  0.7055

  free energy =  -0.459928290845E+03  energy without entropy=  -0.459683644710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8408: real time    0.8410
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9666: real time    0.9849

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.8345069E-08  (-0.5902452E-07)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0671817 magnetization 

  free energy =  -0.459928290837E+03  energy without entropy=  -0.459683640409E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.50700  -632.45379  -624.86223    -0.62373    -1.58769     1.20114
  Hartree     7.70705     2.66735     5.72582    -0.58075    -0.54195     0.22976
  E(xc)    -439.86595  -439.80817  -439.76023    -0.03532    -0.02194     0.00392
  Local      14.85117    27.09159    20.78190     0.47793     0.97984    -0.30752
  n-local   378.06461   378.06461   378.06461     0.00000     0.00000     0.00000
  augment    17.19693    17.19693    17.19693     0.00000     0.00000     0.00000
  Kinetic   624.00404   622.37696   620.61027     0.52353     0.67905     0.17172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.53936     7.22399     9.84558    -0.23833    -0.49269     1.29902
  in kB       4.25135     2.26833     3.09151    -0.07484    -0.15470     0.40789
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.61 kB
  total pressure  =      4.82 kB
  Total+kin.     5.922       3.892       4.640      -0.108      -0.177       0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.92829084 eV

  energy  without entropy=     -459.68364041  energy(sigma->0) =     -459.80596562
 
 d Force =-0.2881297E-01[-0.435E-01,-0.142E-01]  d Energy =-0.2878698E-01-0.260E-04
 d Force =-0.9759436E-01[-0.128E+00,-0.675E-01]  d Ewald  =-0.9758671E-01-0.764E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.928291  see above
  kinetic energy EKIN   =         7.677183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.53 K)
  nose potential ES     =        -9.074572
  nose kinetic   EPS    =         0.003958
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321721 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3792: real time    0.5699
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.09        795.74

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.7561: real time    6.1254


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5030: real time    1.5033
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6785: real time    1.7154

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1613784E-01  (-0.9720531E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0673344 magnetization 

  free energy =  -0.459912153007E+03  energy without entropy=  -0.459667638436E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0613: real time    1.0615
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3805591E-05  (-0.3783909E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0673433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  0.6089

  free energy =  -0.459912156812E+03  energy without entropy=  -0.459667637916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8629: real time    0.8630
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9765: real time    1.0079

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.4971753E-08  (-0.8133714E-07)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0673433 magnetization 

  free energy =  -0.459912156807E+03  energy without entropy=  -0.459667641156E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.36156  -632.46336  -624.92841    -0.57241    -1.58675     1.25846
  Hartree     7.77018     2.63612     5.74484    -0.56669    -0.56377     0.29005
  E(xc)    -439.86712  -439.81739  -439.77386    -0.03532    -0.02120     0.00498
  Local      14.71486    27.16753    20.69553     0.43752     1.07708    -0.44388
  n-local   378.08814   378.08814   378.08814     0.00000     0.00000     0.00000
  augment    17.19819    17.19819    17.19819     0.00000     0.00000     0.00000
  Kinetic   623.91582   622.38157   620.76530     0.52127     0.69634     0.13577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.54702     7.27931     9.87823    -0.21563    -0.39830     1.24538
  in kB       4.25376     2.28570     3.10176    -0.06771    -0.12507     0.39105
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.82 kB
  Total+kin.     5.916       3.895       4.636      -0.111      -0.162       0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.91215681 eV

  energy  without entropy=     -459.66764116  energy(sigma->0) =     -459.78989898
 
 d Force =-0.1615955E-01[-0.308E-01,-0.156E-02]  d Energy =-0.1613403E-01-0.255E-04
 d Force =-0.6969290E-01[-0.995E-01,-0.398E-01]  d Ewald  =-0.6968540E-01-0.751E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2066


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.912157  see above
  kinetic energy EKIN   =         7.646055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.56 K)
  nose potential ES     =        -9.055516
  nose kinetic   EPS    =         0.000069
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321549 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3791: real time    0.5702
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        803.12        795.47

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.8904: real time    6.2726


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5522: real time    1.5524
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7271: real time    1.7650

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.3448961E-02  (-0.9654831E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0674499 magnetization 

  free energy =  -0.459908707851E+03  energy without entropy=  -0.459664245775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5348979E-05  (-0.5338664E-05)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0674505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.6640

  free energy =  -0.459908713200E+03  energy without entropy=  -0.459664255512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9307: real time    0.9309
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0571: real time    1.0712

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3468085E-07  (-0.9433834E-07)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0674505 magnetization 

  free energy =  -0.459908713235E+03  energy without entropy=  -0.459664252601E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.23612  -632.47440  -625.00135    -0.52048    -1.57850     1.30662
  Hartree     7.82229     2.60363     5.76005    -0.55171    -0.58380     0.34777
  E(xc)    -439.86572  -439.82244  -439.78340    -0.03521    -0.02038     0.00608
  Local      14.61189    27.24824    20.61901     0.39799     1.17256    -0.57128
  n-local   378.10668   378.10668   378.10668     0.00000     0.00000     0.00000
  augment    17.19901    17.19901    17.19901     0.00000     0.00000     0.00000
  Kinetic   623.81410   622.38158   620.91290     0.51667     0.71158     0.10064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.54063     7.33081     9.90140    -0.19274    -0.29854     1.18984
  in kB       4.25175     2.30187     3.10904    -0.06052    -0.09374     0.37361
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.82 kB
  Total+kin.     5.916       3.910       4.640      -0.115      -0.145       0.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.90871323 eV

  energy  without entropy=     -459.66425260  energy(sigma->0) =     -459.78648292
 
 d Force =-0.3473312E-02[-0.181E-01, 0.112E-01]  d Energy =-0.3443572E-02-0.297E-04
 d Force =-0.4144966E-01[-0.713E-01,-0.116E-01]  d Ewald  =-0.4144170E-01-0.797E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2257


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.908713  see above
  kinetic energy EKIN   =         7.666696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.20 K)
  nose potential ES     =        -9.086080
  nose kinetic   EPS    =         0.006360
  ---------------------------------------------------
  total energy   ETOTAL =      -461.321737 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3775: real time    0.5810
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        803.44        795.12

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.001
     LOOP+:  cpu time    6.0313: real time    6.4685


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5326: real time    1.5329
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7078: real time    1.7462

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.8973409E-02  (-0.1028666E-03)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0675115 magnetization 

  free energy =  -0.459917686609E+03  energy without entropy=  -0.459673205873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0588: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2465: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5325644E-05  (-0.5313675E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0675082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.459917691935E+03  energy without entropy=  -0.459673209406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9074: real time    0.9076
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0334: real time    1.0513

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2113165E-07  (-0.9416793E-07)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0675082 magnetization 

  free energy =  -0.459917691956E+03  energy without entropy=  -0.459673211901E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.13067  -632.48687  -625.08102    -0.46797    -1.56287     1.34602
  Hartree     7.86537     2.56917     5.77214    -0.53590    -0.60195     0.40272
  E(xc)    -439.86235  -439.82289  -439.78868    -0.03501    -0.01950     0.00720
  Local      14.54005    27.33442    20.55170     0.35978     1.26570    -0.68949
  n-local   378.11327   378.11327   378.11327     0.00000     0.00000     0.00000
  augment    17.19946    17.19946    17.19946     0.00000     0.00000     0.00000
  Kinetic   623.69984   622.37647   621.05304     0.50942     0.72471     0.06649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.51348     7.37153     9.90842    -0.16969    -0.19390     1.13293
  in kB       4.24323     2.31466     3.11124    -0.05328    -0.06089     0.35574
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.61 kB
  total pressure  =      4.83 kB
  Total+kin.     5.919       3.934       4.649      -0.119      -0.129       0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.91769196 eV

  energy  without entropy=     -459.67321190  energy(sigma->0) =     -459.79545193
 
 d Force = 0.8983008E-02[-0.585E-02, 0.238E-01]  d Energy = 0.8978721E-02 0.429E-05
 d Force =-0.1331665E-01[-0.434E-01, 0.167E-01]  d Ewald  =-0.1330848E-01-0.817E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.917692  see above
  kinetic energy EKIN   =         7.738844
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.44 K)
  nose potential ES     =        -9.165754
  nose kinetic   EPS    =         0.022357
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322245 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5394
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        803.44        793.67

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.003
     LOOP+:  cpu time    5.9755: real time    6.3242


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5448: real time    1.5450
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7201: real time    1.7577

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2098866E-01  (-0.1029007E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0675303 magnetization 

  free energy =  -0.459938680594E+03  energy without entropy=  -0.459694105409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0707: real time    1.0709
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2657: real time    1.2872

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5423506E-05  (-0.5405985E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0675157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5919
  0.5919

  free energy =  -0.459938686018E+03  energy without entropy=  -0.459694115538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8592: real time    0.8593
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9746: real time    1.0014

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4540652E-07  (-0.9105980E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0675157 magnetization 

  free energy =  -0.459938686063E+03  energy without entropy=  -0.459694112951E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2167: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.04502  -632.50065  -625.16716    -0.41491    -1.53978     1.37707
  Hartree     7.89702     2.53401     5.78039    -0.51941    -0.61790     0.45482
  E(xc)    -439.85748  -439.81881  -439.78996    -0.03474    -0.01856     0.00832
  Local      14.50169    27.42427    20.49433     0.32327     1.35553    -0.79847
  n-local   378.10582   378.10582   378.10582     0.00000     0.00000     0.00000
  augment    17.19952    17.19952    17.19952     0.00000     0.00000     0.00000
  Kinetic   623.57312   622.36711   621.18533     0.49931     0.73556     0.03337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.46318     7.39978     9.89678    -0.14648    -0.08514     1.07511
  in kB       4.22743     2.32353     3.10759    -0.04599    -0.02674     0.33759
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.63 kB
  total pressure  =      4.85 kB
  Total+kin.     5.923       3.967       4.663      -0.124      -0.112       0.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.93868606 eV

  energy  without entropy=     -459.69411295  energy(sigma->0) =     -459.81639951
 
 d Force = 0.2097763E-01[ 0.589E-02, 0.361E-01]  d Energy = 0.2099411E-01-0.165E-04
 d Force = 0.1424889E-01[-0.162E-01, 0.447E-01]  d Ewald  = 0.1425672E-01-0.783E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.938686  see above
  kinetic energy EKIN   =         7.861750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.26 K)
  nose potential ES     =        -9.292756
  nose kinetic   EPS    =         0.046579
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323113 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3807: real time    0.5613
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        804.65        793.52

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.005
     LOOP+:  cpu time    5.9430: real time    6.3126


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5375: real time    1.5377
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7145: real time    1.7519

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3232274E-01  (-0.1094540E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0674916 magnetization 

  free energy =  -0.459971008753E+03  energy without entropy=  -0.459726272396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0625: real time    1.0627
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6097872E-05  (-0.6083671E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0674685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942

  free energy =  -0.459971014851E+03  energy without entropy=  -0.459726279094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9530: real time    0.9532
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0794: real time    1.0944

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5498441E-07  (-0.1133639E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0674685 magnetization 

  free energy =  -0.459971014906E+03  energy without entropy=  -0.459726279991E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0695: real time    0.0695
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -619.97881  -632.51555  -625.25928    -0.36140    -1.50915     1.40023
  Hartree     7.91925     2.49769     5.78565    -0.50239    -0.63141     0.50402
  E(xc)    -439.85150  -439.81076  -439.78790    -0.03440    -0.01754     0.00945
  Local      14.49396    27.51806    20.44590     0.28897     1.44116    -0.89827
  n-local   378.09481   378.09481   378.09481     0.00000     0.00000     0.00000
  augment    17.19916    17.19916    17.19916     0.00000     0.00000     0.00000
  Kinetic   623.43530   622.35314   621.30978     0.48595     0.74398     0.00137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.40068     7.42506     9.87663    -0.12327     0.02704     1.01679
  in kB       4.20781     2.33146     3.10126    -0.03871     0.00849     0.31927
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.88 kB
  Total+kin.     5.934       4.010       4.684      -0.129      -0.095       0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.97101491 eV

  energy  without entropy=     -459.72627999  energy(sigma->0) =     -459.84864745
 
 d Force = 0.3231455E-01[ 0.169E-01, 0.478E-01]  d Energy = 0.3232884E-01-0.143E-04
 d Force = 0.4081057E-01[ 0.971E-02, 0.719E-01]  d Ewald  = 0.4081815E-01-0.757E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.971015  see above
  kinetic energy EKIN   =         8.034117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.62 K)
  nose potential ES     =        -9.464051
  nose kinetic   EPS    =         0.076656
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324294 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5317
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        804.84        793.05

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.0335: real time    6.3691


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1630
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5788: real time    1.5790
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7541: real time    1.8360

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4268857E-01  (-0.1196505E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0673976 magnetization 

  free energy =  -0.460013703425E+03  energy without entropy=  -0.459768737968E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1112
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2781

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6708772E-05  (-0.6691760E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0673703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.460013710133E+03  energy without entropy=  -0.459768748801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1121
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9187: real time    0.9189
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0431: real time    1.0598

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6724758E-07  (-0.1167092E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0673703 magnetization 

  free energy =  -0.460013710201E+03  energy without entropy=  -0.459768747439E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2173: real time    0.2174
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -619.93155  -632.53131  -625.35671    -0.30757    -1.47093     1.41598
  Hartree     7.92998     2.46142     5.78715    -0.48476    -0.64225     0.55011
  E(xc)    -439.84449  -439.79983  -439.78328    -0.03400    -0.01641     0.01061
  Local      14.51826    27.61390    20.40699     0.25701     1.52163    -0.98881
  n-local   378.07006   378.07006   378.07006     0.00000     0.00000     0.00000
  augment    17.19839    17.19839    17.19839     0.00000     0.00000     0.00000
  Kinetic   623.28720   622.33583   621.42578     0.46916     0.74980    -0.02948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.31635     7.43697     9.83689    -0.10016     0.14184     0.95842
  in kB       4.18133     2.33521     3.08878    -0.03145     0.04454     0.30094
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.91 kB
  Total+kin.     5.946       4.061       4.709      -0.134      -0.079       0.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.01371020 eV

  energy  without entropy=     -459.76874744  energy(sigma->0) =     -459.89122882
 
 d Force = 0.4267277E-01[ 0.267E-01, 0.587E-01]  d Energy = 0.4269530E-01-0.225E-04
 d Force = 0.6592332E-01[ 0.340E-01, 0.979E-01]  d Ewald  = 0.6593038E-01-0.706E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.013710  see above
  kinetic energy EKIN   =         8.253806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.44 K)
  nose potential ES     =        -9.675382
  nose kinetic   EPS    =         0.109515
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325772 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5414
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        805.39        793.05

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
     LOOP+:  cpu time    6.0468: real time    6.4270


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5694: real time    1.5696
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7448: real time    1.7801

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5182517E-01  (-0.1249532E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0672632 magnetization 

  free energy =  -0.460065535300E+03  energy without entropy=  -0.459820277639E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2781

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6316427E-05  (-0.6284172E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0672313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  0.5967

  free energy =  -0.460065541616E+03  energy without entropy=  -0.459820287588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1099
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    0.9011: real time    0.9023
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0230: real time    1.0401

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5075663E-07  (-0.1162104E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0672313 magnetization 

  free energy =  -0.460065541667E+03  energy without entropy=  -0.459820287131E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3365: real time    0.3367
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -619.90261  -632.54762  -625.45849    -0.25359    -1.42509     1.42484
  Hartree     7.93103     2.42494     5.78600    -0.46684    -0.65015     0.59304
  E(xc)    -439.83638  -439.78744  -439.77686    -0.03348    -0.01514     0.01183
  Local      14.57135    27.71173    20.37604     0.22806     1.59589    -1.07032
  n-local   378.04419   378.04419   378.04419     0.00000     0.00000     0.00000
  augment    17.19729    17.19729    17.19729     0.00000     0.00000     0.00000
  Kinetic   623.13102   622.31513   621.53358     0.44851     0.75280    -0.05911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.22439     7.44672     9.79025    -0.07734     0.25832     0.90028
  in kB       4.15245     2.33827     3.07413    -0.02428     0.08111     0.28269
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.94 kB
  Total+kin.     5.965       4.122       4.741      -0.141      -0.063       0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.06554167 eV

  energy  without entropy=     -459.82028713  energy(sigma->0) =     -459.94291440
 
 d Force = 0.5182046E-01[ 0.352E-01, 0.684E-01]  d Energy = 0.5183147E-01-0.110E-04
 d Force = 0.8914837E-01[ 0.562E-01, 0.122E+00]  d Ewald  = 0.8915468E-01-0.631E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.065542  see above
  kinetic energy EKIN   =         8.517715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.64 K)
  nose potential ES     =        -9.921323
  nose kinetic   EPS    =         0.141658
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327491 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5372
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        805.47        793.36

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    6.0199: real time    6.3411


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1158
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5929: real time    1.5931
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7683: real time    1.8041

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5962394E-01  (-0.1307297E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0670898 magnetization 

  free energy =  -0.460125165560E+03  energy without entropy=  -0.459879553189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0054: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2754

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8866423E-05  (-0.8854091E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0670509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972

  free energy =  -0.460125174427E+03  energy without entropy=  -0.459879566554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1084
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9850: real time    0.9852
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1101: real time    1.1228

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1052085E-06  (-0.1457377E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0670509 magnetization 

  free energy =  -0.460125174532E+03  energy without entropy=  -0.459879566194E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -619.89121  -632.56412  -625.56346    -0.19967    -1.37162     1.42735
  Hartree     7.92092     2.38949     5.78170    -0.44862    -0.65477     0.63274
  E(xc)    -439.82689  -439.77509  -439.76913    -0.03278    -0.01376     0.01309
  Local      14.65338    27.80939    20.35313     0.20234     1.66276    -1.14301
  n-local   378.00963   378.00963   378.00963     0.00000     0.00000     0.00000
  augment    17.19585    17.19585    17.19585     0.00000     0.00000     0.00000
  Kinetic   622.96823   622.29258   621.63247     0.42381     0.75282    -0.08757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.11841     7.44623     9.72870    -0.05492     0.37542     0.84259
  in kB       4.11917     2.33811     3.05481    -0.01725     0.11788     0.26457
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.98 kB
  Total+kin.     5.987       4.191       4.777      -0.148      -0.048       0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12517453 eV

  energy  without entropy=     -459.87956619  energy(sigma->0) =     -460.00237036
 
 d Force = 0.5960724E-01[ 0.424E-01, 0.768E-01]  d Energy = 0.5963286E-01-0.256E-04
 d Force = 0.1100597E+00[ 0.759E-01, 0.144E+00]  d Ewald  = 0.1100652E+00-0.548E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.125175  see above
  kinetic energy EKIN   =         8.821593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.08 K)
  nose potential ES     =       -10.195357
  nose kinetic   EPS    =         0.169494
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329445 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3740: real time    0.5901
    FEWALD:  cpu time    0.0231: real time    0.0236

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        805.00        792.62

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
     LOOP+:  cpu time    6.1213: real time    6.5183


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5734: real time    1.5737
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7490: real time    1.7879

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.6577221E-01  (-0.1298206E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0668786 magnetization 

  free energy =  -0.460190946637E+03  energy without entropy=  -0.459944920349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0603: real time    1.0607
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2544: real time    1.2713

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6185660E-05  (-0.6134533E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0668391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6228
  0.6228

  free energy =  -0.460190952823E+03  energy without entropy=  -0.459944930762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1077
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8965: real time    0.8968
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0122: real time    1.0337

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3612558E-07  (-0.1176544E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0668391 magnetization 

  free energy =  -0.460190952859E+03  energy without entropy=  -0.459944929793E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2972
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -619.89642  -632.58038  -625.67020    -0.14609    -1.31058     1.42403
  Hartree     7.90115     2.35506     5.77521    -0.43031    -0.65593     0.66905
  E(xc)    -439.81572  -439.76385  -439.76026    -0.03180    -0.01235     0.01435
  Local      14.76098    27.90617    20.33663     0.18035     1.72121    -1.20708
  n-local   377.96559   377.96559   377.96559     0.00000     0.00000     0.00000
  augment    17.19415    17.19415    17.19415     0.00000     0.00000     0.00000
  Kinetic   622.80130   622.26888   621.72252     0.39477     0.74963    -0.11485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.99953     7.43413     9.65215    -0.03308     0.49198     0.78551
  in kB       4.08185     2.33431     3.03077    -0.01039     0.15448     0.24665
  external pressure =        3.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      5.03 kB
  Total+kin.     6.011       4.265       4.815      -0.155      -0.033       0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.19095286 eV

  energy  without entropy=     -459.94492979  energy(sigma->0) =     -460.06794133
 
 d Force = 0.6577519E-01[ 0.478E-01, 0.838E-01]  d Energy = 0.6577833E-01-0.313E-05
 d Force = 0.1282207E+00[ 0.927E-01, 0.164E+00]  d Ewald  = 0.1282250E+00-0.433E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.190953  see above
  kinetic energy EKIN   =         9.159665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.59 K)
  nose potential ES     =       -10.489981
  nose kinetic   EPS    =         0.189716
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331553 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5589
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.52 KBytes
  max/ min on nodes  :        804.61        791.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.013
     LOOP+:  cpu time    6.0129: real time    6.3744


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5386: real time    1.5388
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7130: real time    1.7482

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.7013204E-01  (-0.1317993E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0666565 magnetization 

  free energy =  -0.460261084866E+03  energy without entropy=  -0.460014587190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0625: real time    1.0628
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2724

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6335756E-05  (-0.6304276E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0666073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  0.7002

  free energy =  -0.460261091201E+03  energy without entropy=  -0.460014598152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1102
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8719: real time    0.8723
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9954: real time    1.0115

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4884896E-07  (-0.1099429E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0666073 magnetization 

  free energy =  -0.460261091250E+03  energy without entropy=  -0.460014597498E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -619.91723  -632.59597  -625.77704    -0.09314    -1.24204     1.41547
  Hartree     7.87085     2.32303     5.76624    -0.41209    -0.65334     0.70196
  E(xc)    -439.80273  -439.75425  -439.75041    -0.03053    -0.01094     0.01560
  Local      14.89324    27.99945    20.32625     0.16239     1.77007    -1.26292
  n-local   377.91654   377.91654   377.91654     0.00000     0.00000     0.00000
  augment    17.19227    17.19227    17.19227     0.00000     0.00000     0.00000
  Kinetic   622.63223   622.24622   621.80286     0.36131     0.74302    -0.14104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.87369     7.41580     9.56523    -0.01206     0.60677     0.72907
  in kB       4.04233     2.32856     3.00348    -0.00379     0.19052     0.22893
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.08 kB
  Total+kin.     6.039       4.345       4.857      -0.164      -0.020       0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.26109125 eV

  energy  without entropy=     -460.01459750  energy(sigma->0) =     -460.13784437
 
 d Force = 0.7016716E-01[ 0.514E-01, 0.889E-01]  d Energy = 0.7013839E-01 0.288E-04
 d Force = 0.1432450E+00[ 0.106E+00, 0.180E+00]  d Ewald  = 0.1432484E+00-0.333E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.261091  see above
  kinetic energy EKIN   =         9.524475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.92 K)
  nose potential ES     =       -10.796850
  nose kinetic   EPS    =         0.199703
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333762 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5558
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        804.61        791.80

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.014
     LOOP+:  cpu time    5.9505: real time    6.3136


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4823: real time    1.4826
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6576: real time    1.6985

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.7258629E-01  (-0.1334779E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0664103 magnetization 

  free energy =  -0.460333677496E+03  energy without entropy=  -0.460086658437E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0501: real time    1.0503
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2528

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3890790E-05  (-0.3841468E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0663596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398

  free energy =  -0.460333681387E+03  energy without entropy=  -0.460086669406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1097
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8636: real time    0.8638
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9914: real time    1.0020

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.7872131E-08  (-0.7826299E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0663596 magnetization 

  free energy =  -0.460333681379E+03  energy without entropy=  -0.460086666322E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -619.95249  -632.61042  -625.88214    -0.04117    -1.16618     1.40222
  Hartree     7.83108     2.29358     5.75604    -0.39403    -0.64685     0.73136
  E(xc)    -439.78806  -439.74608  -439.73982    -0.02897    -0.00950     0.01682
  Local      15.04703    28.08787    20.31988     0.14866     1.80834    -1.31090
  n-local   377.87090   377.87090   377.87090     0.00000     0.00000     0.00000
  augment    17.19030    17.19030    17.19030     0.00000     0.00000     0.00000
  Kinetic   622.46374   622.22602   621.87323     0.32326     0.73267    -0.16615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.75101     7.40068     9.47689     0.00776     0.71847     0.67335
  in kB       4.00381     2.32381     2.97574     0.00244     0.22560     0.21143
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      5.14 kB
  Total+kin.     6.072       4.433       4.902      -0.173      -0.008       0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.33368138 eV

  energy  without entropy=     -460.08666632  energy(sigma->0) =     -460.21017385
 
 d Force = 0.7260282E-01[ 0.530E-01, 0.922E-01]  d Energy = 0.7259013E-01 0.127E-04
 d Force = 0.1547804E+00[ 0.116E+00, 0.193E+00]  d Ewald  = 0.1547824E+00-0.202E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.333681  see above
  kinetic energy EKIN   =         9.906674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.80 K)
  nose potential ES     =       -11.106958
  nose kinetic   EPS    =         0.197894
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336071 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5655
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        804.53        793.24

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.014
     LOOP+:  cpu time    5.8734: real time    6.2236


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4946: real time    1.4949
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6698: real time    1.7074

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.7290384E-01  (-0.1370765E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661678 magnetization 

  free energy =  -0.460406585228E+03  energy without entropy=  -0.460159001202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1191: real time    1.1193
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3080: real time    1.3260

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.4625248E-05  (-0.4570495E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6155
  0.6155

  free energy =  -0.460406589853E+03  energy without entropy=  -0.460159007359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9387: real time    0.9389
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0526: real time    1.0842

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1768012E-07  (-0.1085730E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661155 magnetization 

  free energy =  -0.460406589871E+03  energy without entropy=  -0.460159008385E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -620.00092  -632.62322  -625.98345     0.00948    -1.08324     1.38480
  Hartree     7.78180     2.26786     5.74440    -0.37630    -0.63616     0.75719
  E(xc)    -439.77217  -439.73853  -439.72901    -0.02722    -0.00799     0.01800
  Local      15.22038    28.16861    20.31712     0.13935     1.83485    -1.35143
  n-local   377.82367   377.82367   377.82367     0.00000     0.00000     0.00000
  augment    17.18836    17.18836    17.18836     0.00000     0.00000     0.00000
  Kinetic   622.29813   622.21123   621.93252     0.28070     0.71843    -0.19038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.62776     7.38649     9.38211     0.02601     0.82588     0.61817
  in kB       3.96511     2.31935     2.94598     0.00817     0.25932     0.19411
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.19 kB
  Total+kin.     6.106       4.524       4.948      -0.182       0.002      -0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.40658987 eV

  energy  without entropy=     -460.15900839  energy(sigma->0) =     -460.28279913
 
 d Force = 0.7293499E-01[ 0.525E-01, 0.934E-01]  d Energy = 0.7290849E-01 0.265E-04
 d Force = 0.1625549E+00[ 0.122E+00, 0.203E+00]  d Ewald  = 0.1625551E+00-0.286E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.406590  see above
  kinetic energy EKIN   =        10.294990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.86 K)
  nose potential ES     =       -11.410876
  nose kinetic   EPS    =         0.184081
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338395 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5730
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        803.83        794.14

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.014
     LOOP+:  cpu time    6.0172: real time    6.4025


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5867: real time    1.5869
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8045

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7119126E-01  (-0.1420428E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0659318 magnetization 

  free energy =  -0.460477781111E+03  energy without entropy=  -0.460229591792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1164
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0468: real time    1.0472
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2380: real time    1.2569

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7669293E-05  (-0.7651212E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0658744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6500
  0.6500

  free energy =  -0.460477788780E+03  energy without entropy=  -0.460229603099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9277: real time    0.9279
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0511: real time    1.0762

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8297093E-07  (-0.1318878E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0658744 magnetization 

  free energy =  -0.460477788863E+03  energy without entropy=  -0.460229601713E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -620.06121  -632.63392  -626.07885     0.05839    -0.99356     1.36373
  Hartree     7.72355     2.24630     5.73215    -0.35905    -0.62130     0.77932
  E(xc)    -439.75589  -439.73063  -439.71875    -0.02531    -0.00644     0.01911
  Local      15.41061    28.23956    20.31644     0.13458     1.84891    -1.38496
  n-local   377.77508   377.77508   377.77508     0.00000     0.00000     0.00000
  augment    17.18644    17.18644    17.18644     0.00000     0.00000     0.00000
  Kinetic   622.13800   622.20416   621.97954     0.23369     0.70004    -0.21383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.50509     7.37550     9.28056     0.04230     0.92765     0.56337
  in kB       3.92659     2.31590     2.91409     0.01328     0.29128     0.17690
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.25 kB
  Total+kin.     6.139       4.618       4.991      -0.191       0.012      -0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47778886 eV

  energy  without entropy=     -460.22960171  energy(sigma->0) =     -460.35369529
 
 d Force = 0.7118721E-01[ 0.500E-01, 0.924E-01]  d Energy = 0.7119899E-01-0.118E-04
 d Force = 0.1663829E+00[ 0.125E+00, 0.208E+00]  d Ewald  = 0.1663813E+00 0.159E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.477789  see above
  kinetic energy EKIN   =        10.676520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.71 K)
  nose potential ES     =       -11.699022
  nose kinetic   EPS    =         0.159573
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340718 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.5557
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        804.30        794.18

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time    6.0441: real time    6.4082


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5573: real time    1.5577
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7321: real time    1.7725

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6730361E-01  (-0.1410003E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0657033 magnetization 

  free energy =  -0.460545092387E+03  energy without entropy=  -0.460296271412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1116
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0680: real time    1.0682
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2560: real time    1.2723

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9389970E-05  (-0.9345218E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0656496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  0.6760

  free energy =  -0.460545101777E+03  energy without entropy=  -0.460296281238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9540: real time    0.9543
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0808: real time    1.0962

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.9666064E-07  (-0.1605458E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0656496 magnetization 

  free energy =  -0.460545101874E+03  energy without entropy=  -0.460296282333E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.13197  -632.64207  -626.16616     0.10518    -0.89756     1.33947
  Hartree     7.65709     2.22968     5.71944    -0.34242    -0.60208     0.79772
  E(xc)    -439.74019  -439.72167  -439.70984    -0.02328    -0.00493     0.02012
  Local      15.61479    28.29820    20.31701     0.13425     1.84959    -1.41192
  n-local   377.73767   377.73767   377.73767     0.00000     0.00000     0.00000
  augment    17.18468    17.18468    17.18468     0.00000     0.00000     0.00000
  Kinetic   621.98582   622.20788   622.01299     0.18266     0.67749    -0.23677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.39639     7.38288     9.18430     0.05639     1.02251     0.50864
  in kB       3.89246     2.31822     2.88387     0.01771     0.32107     0.15971
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.31 kB
  Total+kin.     6.173       4.715       5.033      -0.201       0.021      -0.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54510187 eV

  energy  without entropy=     -460.29628233  energy(sigma->0) =     -460.42069210
 
 d Force = 0.6729461E-01[ 0.452E-01, 0.894E-01]  d Energy = 0.6731301E-01-0.184E-04
 d Force = 0.1662043E+00[ 0.123E+00, 0.210E+00]  d Ewald  = 0.1662009E+00 0.339E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.545102  see above
  kinetic energy EKIN   =        11.036996
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.91 K)
  nose potential ES     =       -11.961989
  nose kinetic   EPS    =         0.127164
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342931 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5521
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        803.87        793.71

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time    6.0547: real time    6.4055


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1216
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5334: real time    1.5336
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7084: real time    1.7490

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.6129821E-01  (-0.1307277E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0655094 magnetization 

  free energy =  -0.460606399983E+03  energy without entropy=  -0.460356927126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6759929E-05  (-0.6704854E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0654575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.460606406743E+03  energy without entropy=  -0.460356940607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9964: real time    0.9966
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1272: real time    1.1464

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5576476E-07  (-0.1317746E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0654575 magnetization 

  free energy =  -0.460606406799E+03  energy without entropy=  -0.460356937356E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.21181  -632.64725  -626.24325     0.14946    -0.79578     1.31242
  Hartree     7.58268     2.21852     5.70729    -0.32663    -0.57853     0.81246
  E(xc)    -439.72604  -439.71157  -439.70295    -0.02110    -0.00349     0.02100
  Local      15.83042    28.34256    20.31712     0.13824     1.83639    -1.43298
  n-local   377.70300   377.70300   377.70300     0.00000     0.00000     0.00000
  augment    17.18320    17.18320    17.18320     0.00000     0.00000     0.00000
  Kinetic   621.84444   622.22493   622.03166     0.12804     0.65061    -0.25921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.29440     7.40189     9.08458     0.06802     1.10920     0.45369
  in kB       3.86043     2.32419     2.85255     0.02136     0.34829     0.14246
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.36 kB
  Total+kin.     6.203       4.810       5.068      -0.210       0.029      -0.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60640680 eV

  energy  without entropy=     -460.35693736  energy(sigma->0) =     -460.48167208
 
 d Force = 0.6131498E-01[ 0.386E-01, 0.841E-01]  d Energy = 0.6130493E-01 0.101E-04
 d Force = 0.1621311E+00[ 0.117E+00, 0.207E+00]  d Ewald  = 0.1621255E+00 0.563E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.606407  see above
  kinetic energy EKIN   =        11.361500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.00 K)
  nose potential ES     =       -12.190887
  nose kinetic   EPS    =         0.090880
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344914 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3801: real time    0.5715
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.09        794.22

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time    6.0971: real time    6.4831


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5372: real time    1.5374
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7120: real time    1.7483

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5348588E-01  (-0.1200521E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0653519 magnetization 

  free energy =  -0.460659892627E+03  energy without entropy=  -0.460409770990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2765

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6985385E-05  (-0.6966574E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0653000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6122
  0.6122

  free energy =  -0.460659899612E+03  energy without entropy=  -0.460409779102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9568: real time    0.9570
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0815: real time    1.0967

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6901928E-07  (-0.1331733E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0653000 magnetization 

  free energy =  -0.460659899681E+03  energy without entropy=  -0.460409780018E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3331: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.29941  -632.64916  -626.30818     0.19088    -0.68883     1.28290
  Hartree     7.50171     2.21359     5.69561    -0.31177    -0.55072     0.82346
  E(xc)    -439.71416  -439.70107  -439.69837    -0.01878    -0.00209     0.02178
  Local      16.05394    28.37060    20.31620     0.14617     1.80886    -1.44856
  n-local   377.67477   377.67477   377.67477     0.00000     0.00000     0.00000
  augment    17.18198    17.18198    17.18198     0.00000     0.00000     0.00000
  Kinetic   621.71622   622.25751   622.03437     0.07044     0.61956    -0.28139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.20356     7.43674     8.98489     0.07693     1.18678     0.39818
  in kB       3.83191     2.33513     2.82125     0.02416     0.37265     0.12503
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.41 kB
  total pressure  =      5.41 kB
  Total+kin.     6.227       4.900       5.095      -0.218       0.036      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65989968 eV

  energy  without entropy=     -460.40978002  energy(sigma->0) =     -460.53483985
 
 d Force = 0.5348865E-01[ 0.301E-01, 0.769E-01]  d Energy = 0.5349288E-01-0.423E-05
 d Force = 0.1544406E+00[ 0.109E+00, 0.200E+00]  d Ewald  = 0.1544328E+00 0.786E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.659900  see above
  kinetic energy EKIN   =        11.635493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  361.51 K)
  nose potential ES     =       -12.377719
  nose kinetic   EPS    =         0.055507
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346619 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.5585
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.48        794.10

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time    6.0486: real time    6.4076


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5875: real time    1.5877
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7626: real time    1.7982

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4417806E-01  (-0.1180696E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0652215 magnetization 

  free energy =  -0.460704077677E+03  energy without entropy=  -0.460453320554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2738

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9718896E-05  (-0.9684364E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0651749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6145

  free energy =  -0.460704087396E+03  energy without entropy=  -0.460453332453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0406: real time    1.0408
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1670: real time    1.1827

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7942253E-07  (-0.1848966E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0651749 magnetization 

  free energy =  -0.460704087476E+03  energy without entropy=  -0.460453331928E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.39353  -632.64756  -626.35924     0.22909    -0.57740     1.25113
  Hartree     7.41415     2.21528     5.68511    -0.29797    -0.51883     0.83087
  E(xc)    -439.70490  -439.69133  -439.69573    -0.01637    -0.00066     0.02249
  Local      16.28343    28.38110    20.31286     0.15765     1.76689    -1.45945
  n-local   377.65412   377.65412   377.65412     0.00000     0.00000     0.00000
  augment    17.18099    17.18099    17.18099     0.00000     0.00000     0.00000
  Kinetic   621.60308   622.30715   622.02034     0.01063     0.58449    -0.30332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.12584     7.48826     8.88695     0.08303     1.25449     0.34172
  in kB       3.80751     2.35131     2.79050     0.02607     0.39391     0.10730
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.46 kB
  total pressure  =      5.45 kB
  Total+kin.     6.242       4.984       5.110      -0.224       0.043      -0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70408748 eV

  energy  without entropy=     -460.45333193  energy(sigma->0) =     -460.57870970
 
 d Force = 0.4420075E-01[ 0.205E-01, 0.679E-01]  d Energy = 0.4418779E-01 0.130E-04
 d Force = 0.1435911E+00[ 0.967E-01, 0.190E+00]  d Ewald  = 0.1435808E+00 0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.704087  see above
  kinetic energy EKIN   =        11.845954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.05 K)
  nose potential ES     =       -12.515733
  nose kinetic   EPS    =         0.025936
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347930 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.5470
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6406.48 KBytes
  max/ min on nodes  :        803.71        795.35

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time    6.1656: real time    6.5148


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5887: real time    1.5890
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7632: real time    1.7997

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3379459E-01  (-0.1189284E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0651132 magnetization 

  free energy =  -0.460737881986E+03  energy without entropy=  -0.460486520722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1118482E-04  (-0.1115018E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0650748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5931
  0.5931

  free energy =  -0.460737893171E+03  energy without entropy=  -0.460486530651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0644: real time    1.0646
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1855: real time    1.2038

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9748828E-07  (-0.1962474E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0650748 magnetization 

  free energy =  -0.460737893269E+03  energy without entropy=  -0.460486532661E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.49310  -632.64234  -626.39509     0.26384    -0.46228     1.21726
  Hartree     7.32136     2.22378     5.67564    -0.28531    -0.48304     0.83472
  E(xc)    -439.69817  -439.68357  -439.69400    -0.01390     0.00074     0.02316
  Local      16.51588    28.37323    20.30678     0.17210     1.71054    -1.46612
  n-local   377.65152   377.65152   377.65152     0.00000     0.00000     0.00000
  augment    17.18018    17.18018    17.18018     0.00000     0.00000     0.00000
  Kinetic   621.50643   622.37491   621.98882    -0.05045     0.54568    -0.32519
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.07262     7.56621     8.80236     0.08627     1.31164     0.28383
  in kB       3.79080     2.37579     2.76394     0.02709     0.41186     0.08912
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.50 kB
  total pressure  =      5.48 kB
  Total+kin.     6.252       5.060       5.116      -0.230       0.051      -0.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73789327 eV

  energy  without entropy=     -460.48653266  energy(sigma->0) =     -460.61221296
 
 d Force = 0.3378866E-01[ 0.969E-02, 0.579E-01]  d Energy = 0.3380579E-01-0.171E-04
 d Force = 0.1302194E+00[ 0.827E-01, 0.178E+00]  d Ewald  = 0.1302069E+00 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.737893  see above
  kinetic energy EKIN   =        11.982371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.29 K)
  nose potential ES     =       -12.599743
  nose kinetic   EPS    =         0.006444
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348822 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5580
    FEWALD:  cpu time    0.0234: real time    0.0261

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        803.71        795.20

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time    6.1961: real time    6.5635


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5701: real time    1.5703
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7452: real time    1.7834

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2259977E-01  (-0.1145311E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0650348 magnetization 

  free energy =  -0.460760492942E+03  energy without entropy=  -0.460508570012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1108
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1063: real time    1.1066
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2926: real time    1.3102

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1062547E-04  (-0.1057948E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0650144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.5982

  free energy =  -0.460760503568E+03  energy without entropy=  -0.460508582932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1090
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0977: real time    1.0983
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2113: real time    1.2368

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.9491305E-07  (-0.1917671E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0650144 magnetization 

  free energy =  -0.460760503662E+03  energy without entropy=  -0.460508581472E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.59723  -632.63350  -626.41488     0.29491    -0.34428     1.18135
  Hartree     7.22340     2.23908     5.66771    -0.27392    -0.44375     0.83508
  E(xc)    -439.69352  -439.67875  -439.69197    -0.01145     0.00201     0.02370
  Local      16.75000    28.34675    20.29714     0.18897     1.64040    -1.46919
  n-local   377.64122   377.64122   377.64122     0.00000     0.00000     0.00000
  augment    17.17969    17.17969    17.17969     0.00000     0.00000     0.00000
  Kinetic   621.42740   622.46131   621.93977    -0.11169     0.50343    -0.34695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.01948     7.64432     8.70718     0.08681     1.35781     0.22400
  in kB       3.77411     2.40031     2.73405     0.02726     0.42635     0.07034
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.52 kB
  total pressure  =      5.49 kB
  Total+kin.     6.245       5.119       5.103      -0.233       0.059      -0.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76050366 eV

  energy  without entropy=     -460.50858147  energy(sigma->0) =     -460.63454257
 
 d Force = 0.2261872E-01[-0.158E-02, 0.468E-01]  d Energy = 0.2261039E-01 0.833E-05
 d Force = 0.1150918E+00[ 0.672E-01, 0.163E+00]  d Ewald  = 0.1150774E+00 0.144E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.760504  see above
  kinetic energy EKIN   =        12.037689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.00 K)
  nose potential ES     =       -12.626389
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349188 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3767: real time    0.5514
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6405.08 KBytes
  max/ min on nodes  :        804.14        796.33

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time    6.2315: real time    6.5972


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5590: real time    1.5593
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7334: real time    1.7735

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1118787E-01  (-0.1122980E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0650115 magnetization 

  free energy =  -0.460771691442E+03  energy without entropy=  -0.460519262877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1350278E-04  (-0.1348051E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0649999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  0.6643

  free energy =  -0.460771704945E+03  energy without entropy=  -0.460519277469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0887: real time    1.0889
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2140: real time    1.2323

 eigenvalue-minimisations  :   564
 total energy-change (2. order) :-0.1319668E-06  (-0.2242669E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0649999 magnetization 

  free energy =  -0.460771705077E+03  energy without entropy=  -0.460519276947E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2288: real time    0.2289
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.70525  -632.62115  -626.41826     0.32215    -0.22428     1.14337
  Hartree     7.12195     2.26103     5.66109    -0.26399    -0.40137     0.83208
  E(xc)    -439.69039  -439.67745  -439.68895    -0.00907     0.00317     0.02406
  Local      16.98319    28.30181    20.28426     0.20767     1.55728    -1.46904
  n-local   377.65121   377.65121   377.65121     0.00000     0.00000     0.00000
  augment    17.17956    17.17956    17.17956     0.00000     0.00000     0.00000
  Kinetic   621.36670   622.56631   621.87324    -0.17189     0.45809    -0.36873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.99548     7.74983     8.63066     0.08488     1.39289     0.16173
  in kB       3.76657     2.43344     2.71002     0.02665     0.43737     0.05078
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.52 kB
  total pressure  =      5.49 kB
  Total+kin.     6.230       5.167       5.079      -0.234       0.067      -0.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77170508 eV

  energy  without entropy=     -460.51927695  energy(sigma->0) =     -460.64549101
 
 d Force = 0.1119150E-01[-0.130E-01, 0.354E-01]  d Energy = 0.1120141E-01-0.992E-05
 d Force = 0.9906836E-01[ 0.512E-01, 0.147E+00]  d Ewald  = 0.9905204E-01 0.163E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.771705  see above
  kinetic energy EKIN   =        12.009105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.12 K)
  nose potential ES     =       -12.594309
  nose kinetic   EPS    =         0.007856
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349052 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5649
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        804.30        796.25

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time    6.1804: real time    6.5466


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5888: real time    1.5890
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7640: real time    1.8016

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2383806E-04  (-0.1110653E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0650339 magnetization 

  free energy =  -0.460771728783E+03  energy without entropy=  -0.460518858443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0612: real time    1.0614
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1448328E-04  (-0.1443629E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0650297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5710
  0.5710

  free energy =  -0.460771743266E+03  energy without entropy=  -0.460518873997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1025: real time    1.1027
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2266: real time    1.2433

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.1013764E-06  (-0.2448993E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0650297 magnetization 

  free energy =  -0.460771743367E+03  energy without entropy=  -0.460518873252E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.81674  -632.60552  -626.40543     0.34549    -0.10312     1.10322
  Hartree     7.01666     2.28941     5.65600    -0.25550    -0.35637     0.82604
  E(xc)    -439.68830  -439.67966  -439.68506    -0.00680     0.00435     0.02423
  Local      17.21553    28.23878    20.26828     0.22738     1.46227    -1.46644
  n-local   377.66674   377.66674   377.66674     0.00000     0.00000     0.00000
  augment    17.17980    17.17980    17.17980     0.00000     0.00000     0.00000
  Kinetic   621.32374   622.68926   621.78979    -0.22979     0.41015    -0.39022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.98593     7.86732     8.55863     0.08078     1.41727     0.09683
  in kB       3.76358     2.47033     2.68741     0.02537     0.44502     0.03041
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.51 kB
  total pressure  =      5.48 kB
  Total+kin.     6.203       5.200       5.041      -0.233       0.076      -0.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77174337 eV

  energy  without entropy=     -460.51887325  energy(sigma->0) =     -460.64530831
 
 d Force = 0.3366083E-04[-0.239E-01, 0.239E-01]  d Energy = 0.3829075E-04-0.463E-05
 d Force = 0.8304977E-01[ 0.356E-01, 0.131E+00]  d Ewald  = 0.8303193E-01 0.178E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.771743  see above
  kinetic energy EKIN   =        11.898364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  369.68 K)
  nose potential ES     =       -12.504206
  nose kinetic   EPS    =         0.029182
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348403 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3805: real time    0.5517
    FEWALD:  cpu time    0.0239: real time    0.0246

 real space projection operators:
  total allocation   :       6406.52 KBytes
  max/ min on nodes  :        804.88        797.42

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time    6.2239: real time    6.5750


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1239
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6069: real time    1.6074
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7821: real time    1.8263

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1040033E-01  (-0.1135076E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651000 magnetization 

  free energy =  -0.460761342940E+03  energy without entropy=  -0.460508099015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1187
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0494: real time    1.0496
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2397: real time    1.2606

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1378980E-04  (-0.1380918E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  0.7941

  free energy =  -0.460761356730E+03  energy without entropy=  -0.460508110401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1314: real time    1.1316
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2779

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1351550E-06  (-0.2116693E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651017 magnetization 

  free energy =  -0.460761356865E+03  energy without entropy=  -0.460508110806E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -620.93152  -632.58694  -626.37713     0.36491     0.01831     1.06078
  Hartree     6.90915     2.32364     5.65166    -0.24834    -0.30937     0.81702
  E(xc)    -439.68709  -439.68464  -439.68103    -0.00470     0.00558     0.02434
  Local      17.44552    28.15869    20.25068     0.24721     1.35686    -1.46143
  n-local   377.69527   377.69527   377.69527     0.00000     0.00000     0.00000
  augment    17.18038    17.18038    17.18038     0.00000     0.00000     0.00000
  Kinetic   621.29737   622.82875   621.69039    -0.28442     0.36012    -0.41148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.99758     8.00365     8.49874     0.07465     1.43150     0.02924
  in kB       3.76723     2.51314     2.66860     0.02344     0.44949     0.00918
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.48 kB
  total pressure  =      5.46 kB
  Total+kin.     6.167       5.219       4.990      -0.229       0.086      -0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76135686 eV

  energy  without entropy=     -460.50811081  energy(sigma->0) =     -460.63473384
 
 d Force =-0.1035244E-01[-0.339E-01, 0.132E-01]  d Energy =-0.1038650E-01 0.341E-04
 d Force = 0.6792826E-01[ 0.212E-01, 0.115E+00]  d Ewald  = 0.6790950E-01 0.188E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.761357  see above
  kinetic energy EKIN   =        11.711569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.87 K)
  nose potential ES     =       -12.358808
  nose kinetic   EPS    =         0.061346
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347249 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5616
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6406.48 KBytes
  max/ min on nodes  :        804.45        797.46

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time    6.2722: real time    6.6473


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5539: real time    1.5541
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7283: real time    1.7659

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1959510E-01  (-0.1207534E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0651853 magnetization 

  free energy =  -0.460741761628E+03  energy without entropy=  -0.460488210273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1146916E-04  (-0.1143506E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0652037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.460741773097E+03  energy without entropy=  -0.460488217689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1120
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0117: real time    1.0120
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1238: real time    1.1530

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.7660628E-07  (-0.2117097E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0652037 magnetization 

  free energy =  -0.460741773174E+03  energy without entropy=  -0.460488218980E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.04963  -632.56583  -626.33461     0.38043     0.13921     1.01590
  Hartree     6.79874     2.36346     5.64831    -0.24253    -0.26093     0.80532
  E(xc)    -439.68689  -439.69113  -439.67775    -0.00282     0.00679     0.02442
  Local      17.67444    28.06256    20.23207     0.26654     1.24261    -1.45460
  n-local   377.72664   377.72664   377.72664     0.00000     0.00000     0.00000
  augment    17.18121    17.18121    17.18121     0.00000     0.00000     0.00000
  Kinetic   621.28576   622.98285   621.57635    -0.33452     0.30872    -0.43205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.01879     8.14828     8.44072     0.06710     1.43640    -0.04101
  in kB       3.77389     2.55856     2.65038     0.02107     0.45103    -0.01288
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.43 kB
  total pressure  =      5.42 kB
  Total+kin.     6.120       5.225       4.926      -0.223       0.096      -0.271


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74177317 eV

  energy  without entropy=     -460.48821898  energy(sigma->0) =     -460.61499608
 
 d Force =-0.1957393E-01[-0.425E-01, 0.339E-02]  d Energy =-0.1958369E-01 0.977E-05
 d Force = 0.5450032E-01[ 0.875E-02, 0.100E+00]  d Ewald  = 0.5448058E-01 0.197E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.741773  see above
  kinetic energy EKIN   =        11.458502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.01 K)
  nose potential ES     =       -12.162716
  nose kinetic   EPS    =         0.100265
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345723 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5711
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        803.55        796.80

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.991
     LOOP+:  cpu time    6.0880: real time    6.4690


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6008: real time    1.6011
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7757: real time    1.8129

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2715741E-01  (-0.1009274E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0653028 magnetization 

  free energy =  -0.460714615691E+03  energy without entropy=  -0.460460819482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2776

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1388143E-04  (-0.1387853E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0653261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.460714629572E+03  energy without entropy=  -0.460460832383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0178: real time    1.0180
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1411: real time    1.1589

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9912674E-07  (-0.2303277E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0653261 magnetization 

  free energy =  -0.460714629672E+03  energy without entropy=  -0.460460831805E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.17131  -632.54266  -626.27953     0.39215     0.25880     0.96844
  Hartree     6.68719     2.40752     5.64509    -0.23823    -0.21141     0.79119
  E(xc)    -439.68796  -439.69793  -439.67592    -0.00121     0.00790     0.02449
  Local      17.90147    27.95285    20.21419     0.28503     1.12095    -1.44604
  n-local   377.75942   377.75942   377.75942     0.00000     0.00000     0.00000
  augment    17.18219    17.18219    17.18219     0.00000     0.00000     0.00000
  Kinetic   621.28657   623.14897   621.44932    -0.37935     0.25638    -0.45214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.04608     8.29886     8.38327     0.05838     1.43263    -0.11407
  in kB       3.78246     2.60584     2.63234     0.01833     0.44984    -0.03582
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.37 kB
  total pressure  =      5.38 kB
  Total+kin.     6.063       5.217       4.851      -0.215       0.107      -0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71462967 eV

  energy  without entropy=     -460.46083180  energy(sigma->0) =     -460.58773074
 
 d Force =-0.2714061E-01[-0.493E-01,-0.495E-02]  d Energy =-0.2714350E-01 0.289E-05
 d Force = 0.4344295E-01[-0.107E-02, 0.880E-01]  d Ewald  = 0.4342383E-01 0.191E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0107

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.714630  see above
  kinetic energy EKIN   =        11.151849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.48 K)
  nose potential ES     =       -11.922167
  nose kinetic   EPS    =         0.141057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343891 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5611
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        803.91        796.45

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time    6.1574: real time    6.5310


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5696: real time    1.5699
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7445: real time    1.7813

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3285344E-01  (-0.8307319E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0654220 magnetization 

  free energy =  -0.460681776135E+03  energy without entropy=  -0.460427795539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2767

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8074950E-05  (-0.8054590E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0654555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.460681784210E+03  energy without entropy=  -0.460427798456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0871: real time    1.0874
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2054: real time    1.2305

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7696599E-08  (-0.1548141E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0654555 magnetization 

  free energy =  -0.460681784217E+03  energy without entropy=  -0.460427799986E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.29697  -632.51793  -626.21386     0.40015     0.37636     0.91826
  Hartree     6.57353     2.45546     5.64180    -0.23542    -0.16166     0.77476
  E(xc)    -439.69047  -439.70437  -439.67576     0.00009     0.00895     0.02445
  Local      18.12885    27.83120    20.19824     0.30228     0.99390    -1.43596
  n-local   377.79256   377.79256   377.79256     0.00000     0.00000     0.00000
  augment    17.18324    17.18324    17.18324     0.00000     0.00000     0.00000
  Kinetic   621.29714   623.32422   621.31114    -0.41804     0.20366    -0.47139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.07640     8.45289     8.32587     0.04907     1.42120    -0.18988
  in kB       3.79198     2.65420     2.61432     0.01541     0.44626    -0.05962
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      5.32 kB
  Total+kin.     5.998       5.199       4.767      -0.205       0.118      -0.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68178422 eV

  energy  without entropy=     -460.42779999  energy(sigma->0) =     -460.55479210
 
 d Force =-0.3283223E-01[-0.543E-01,-0.114E-01]  d Energy =-0.3284545E-01 0.132E-04
 d Force = 0.3527820E-01[-0.782E-02, 0.784E-01]  d Ewald  = 0.3525915E-01 0.190E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.681784  see above
  kinetic energy EKIN   =        10.805909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.73 K)
  nose potential ES     =       -11.644718
  nose kinetic   EPS    =         0.178769
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341825 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6068
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        804.26        796.45

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time    6.1983: real time    6.6134


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5824: real time    1.5826
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7572: real time    1.7970

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3660652E-01  (-0.8039619E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0655507 magnetization 

  free energy =  -0.460645177690E+03  energy without entropy=  -0.460391059607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0734: real time    1.0736
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2837

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8958082E-05  (-0.8933887E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0655922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837

  free energy =  -0.460645186648E+03  energy without entropy=  -0.460391063637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9638: real time    0.9639
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0907: real time    1.1081

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4393041E-07  (-0.1593737E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0655922 magnetization 

  free energy =  -0.460645186692E+03  energy without entropy=  -0.460391063959E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -621.42710  -632.49214  -626.13983     0.40452     0.49122     0.86527
  Hartree     6.45939     2.50593     5.63772    -0.23408    -0.11208     0.75624
  E(xc)    -439.69435  -439.71056  -439.67700     0.00108     0.00993     0.02425
  Local      18.35617    27.70066    20.18590     0.31811     0.86301    -1.42426
  n-local   377.83058   377.83058   377.83058     0.00000     0.00000     0.00000
  augment    17.18435    17.18435    17.18435     0.00000     0.00000     0.00000
  Kinetic   621.31509   623.50510   621.16420    -0.45022     0.15111    -0.48983
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.11264     8.61242     8.27443     0.03940     1.40319    -0.26832
  in kB       3.80336     2.70430     2.59817     0.01237     0.44060    -0.08425
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.26 kB
  Total+kin.     5.928       5.175       4.678      -0.193       0.128      -0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64518669 eV

  energy  without entropy=     -460.39106396  energy(sigma->0) =     -460.51812533
 
 d Force =-0.3660668E-01[-0.572E-01,-0.160E-01]  d Energy =-0.3659753E-01-0.915E-05
 d Force = 0.3033070E-01[-0.112E-01, 0.719E-01]  d Ewald  = 0.3031197E-01 0.187E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.645187  see above
  kinetic energy EKIN   =        10.435398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.22 K)
  nose potential ES     =       -11.338898
  nose kinetic   EPS    =         0.209045
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339641 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5710
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        803.44        796.41

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.985
     LOOP+:  cpu time    6.0842: real time    6.4891


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5818: real time    1.5822
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7564: real time    1.7930

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3836084E-01  (-0.8178708E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0656947 magnetization 

  free energy =  -0.460606825810E+03  energy without entropy=  -0.460352611541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1090
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2581: real time    1.2722

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9525028E-05  (-0.9522822E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0657371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7239
  0.7239

  free energy =  -0.460606835335E+03  energy without entropy=  -0.460352613999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1109
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9661: real time    0.9663
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0952: real time    1.1070

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.4624917E-07  (-0.1612881E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0657371 magnetization 

  free energy =  -0.460606835381E+03  energy without entropy=  -0.460352617460E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.56229  -632.46579  -626.05975     0.40537     0.60280     0.80942
  Hartree     6.34353     2.55847     5.63267    -0.23416    -0.06331     0.73596
  E(xc)    -439.69920  -439.71705  -439.67892     0.00177     0.01080     0.02388
  Local      18.58601    27.56344    20.17829     0.33229     0.73012    -1.41133
  n-local   377.87584   377.87584   377.87584     0.00000     0.00000     0.00000
  augment    17.18554    17.18554    17.18554     0.00000     0.00000     0.00000
  Kinetic   621.33753   623.68848   621.01079    -0.47526     0.09931    -0.50698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.15548     8.77743     8.23296     0.03001     1.37973    -0.34903
  in kB       3.81681     2.75611     2.58515     0.00942     0.43324    -0.10960
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.20 kB
  Total+kin.     5.858       5.149       4.589      -0.180       0.138      -0.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60683538 eV

  energy  without entropy=     -460.35261746  energy(sigma->0) =     -460.47972642
 
 d Force =-0.3832562E-01[-0.581E-01,-0.186E-01]  d Energy =-0.3835131E-01 0.257E-04
 d Force = 0.2877458E-01[-0.112E-01, 0.688E-01]  d Ewald  = 0.2875702E-01 0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.606835  see above
  kinetic energy EKIN   =        10.054668
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.39 K)
  nose potential ES     =       -11.013844
  nose kinetic   EPS    =         0.228650
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337362 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5640
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        804.02        796.72

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.985
     LOOP+:  cpu time    6.0972: real time    6.4545


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5933: real time    1.5935
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7679: real time    1.8053

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3802206E-01  (-0.8418445E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0658417 magnetization 

  free energy =  -0.460568813278E+03  energy without entropy=  -0.460314533332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1138
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9072534E-05  (-0.9065937E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0658765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834

  free energy =  -0.460568822350E+03  energy without entropy=  -0.460314542044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9730: real time    0.9732
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0989: real time    1.1189

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2578781E-07  (-0.1488006E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0658765 magnetization 

  free energy =  -0.460568822376E+03  energy without entropy=  -0.460314541009E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3333: real time    0.3334
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.70309  -632.43934  -625.97598     0.40278     0.71056     0.75069
  Hartree     6.22752     2.61188     5.62548    -0.23560    -0.01570     0.71405
  E(xc)    -439.70439  -439.72438  -439.68069     0.00223     0.01149     0.02340
  Local      18.81796    27.42260    20.17747     0.34488     0.59683    -1.39697
  n-local   377.91584   377.91584   377.91584     0.00000     0.00000     0.00000
  augment    17.18670    17.18670    17.18670     0.00000     0.00000     0.00000
  Kinetic   621.36204   623.87061   620.85301    -0.49334     0.04842    -0.52291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.19109     8.93243     8.19034     0.02094     1.35161    -0.43174
  in kB       3.82800     2.80478     2.57176     0.00657     0.42441    -0.13557
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.13 kB
  Total+kin.     5.786       5.117       4.500      -0.166       0.147      -0.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56882238 eV

  energy  without entropy=     -460.31454101  energy(sigma->0) =     -460.44168169
 
 d Force =-0.3801539E-01[-0.569E-01,-0.191E-01]  d Energy =-0.3801301E-01-0.239E-05
 d Force = 0.3060520E-01[-0.780E-02, 0.690E-01]  d Ewald  = 0.3058906E-01 0.161E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.568822  see above
  kinetic energy EKIN   =         9.676880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.66 K)
  nose potential ES     =       -10.678946
  nose kinetic   EPS    =         0.235775
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335114 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5779
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        803.44        797.27

    ORTHCH:  cpu time    0.1032: real time    0.1032
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
     LOOP+:  cpu time    6.1086: real time    6.4822


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5609: real time    1.5611
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7360: real time    1.7727

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3571243E-01  (-0.7963177E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0659574 magnetization 

  free energy =  -0.460533109920E+03  energy without entropy=  -0.460278794303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7725081E-05  (-0.7685859E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0659984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571

  free energy =  -0.460533117645E+03  energy without entropy=  -0.460278796517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1082
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9048: real time    0.9052
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0281: real time    1.0423

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1120998E-07  (-0.1430923E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0659984 magnetization 

  free energy =  -0.460533117657E+03  energy without entropy=  -0.460278799433E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.85005  -632.41322  -625.89083     0.39682     0.81403     0.68910
  Hartree     6.11014     2.66575     5.61621    -0.23844     0.03022     0.69070
  E(xc)    -439.70915  -439.73259  -439.68147     0.00252     0.01197     0.02282
  Local      19.05450    27.28022    20.18419     0.35608     0.46483    -1.38132
  n-local   377.95200   377.95200   377.95200     0.00000     0.00000     0.00000
  augment    17.18774    17.18774    17.18774     0.00000     0.00000     0.00000
  Kinetic   621.38596   624.04852   620.69274    -0.50419    -0.00120    -0.53719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.21965     9.07692     8.14909     0.01278     1.31986    -0.51589
  in kB       3.83696     2.85015     2.55881     0.00401     0.41443    -0.16199
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      5.07 kB
  Total+kin.     5.713       5.084       4.412      -0.151       0.155      -0.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53311766 eV

  energy  without entropy=     -460.27879943  energy(sigma->0) =     -460.40595854
 
 d Force =-0.3573282E-01[-0.538E-01,-0.177E-01]  d Energy =-0.3570472E-01-0.281E-04
 d Force = 0.3569504E-01[-0.119E-02, 0.726E-01]  d Ewald  = 0.3568026E-01 0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.533118  see above
  kinetic energy EKIN   =         9.313566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.37 K)
  nose potential ES     =       -10.343528
  nose kinetic   EPS    =         0.230126
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332954 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5879
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        803.16        796.80

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
     LOOP+:  cpu time    6.0060: real time    6.3796


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1308
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5667: real time    1.5669
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7422: real time    1.7929

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3157972E-01  (-0.7688971E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0660548 magnetization 

  free energy =  -0.460501537922E+03  energy without entropy=  -0.460247201291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0821: real time    1.0846
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2728: real time    1.2943

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9999520E-05  (-0.1000348E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0660973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6522
  0.6522

  free energy =  -0.460501547922E+03  energy without entropy=  -0.460247209863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0965: real time    1.0967
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2142: real time    1.2394

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1019912E-06  (-0.1801940E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0660973 magnetization 

  free energy =  -0.460501548024E+03  energy without entropy=  -0.460247208905E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.00363  -632.38777  -625.80648     0.38753     0.91278     0.62470
  Hartree     5.99281     2.71876     5.60413    -0.24273     0.07423     0.66598
  E(xc)    -439.71284  -439.74114  -439.68062     0.00267     0.01227     0.02217
  Local      19.29515    27.13929    20.20001     0.36634     0.33539    -1.36398
  n-local   377.97779   377.97779   377.97779     0.00000     0.00000     0.00000
  augment    17.18858    17.18858    17.18858     0.00000     0.00000     0.00000
  Kinetic   621.40726   624.21906   620.53177    -0.50824    -0.04938    -0.55002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.23362     9.20307     8.10368     0.00557     1.28530    -0.60115
  in kB       3.84135     2.88976     2.54455     0.00175     0.40358    -0.18876
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.01 kB
  Total+kin.     5.640       5.049       4.328      -0.135       0.161      -0.361


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50154802 eV

  energy  without entropy=     -460.24720891  energy(sigma->0) =     -460.37437846
 
 d Force =-0.3154683E-01[-0.488E-01,-0.143E-01]  d Energy =-0.3156963E-01 0.228E-04
 d Force = 0.4380782E-01[ 0.834E-02, 0.793E-01]  d Ewald  = 0.4379450E-01 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.501548  see above
  kinetic energy EKIN   =         8.974435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.83 K)
  nose potential ES     =       -10.016555
  nose kinetic   EPS    =         0.212813
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330855 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5634
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        802.70        797.03

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.984
     LOOP+:  cpu time    6.2176: real time    6.6092


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1156
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5719: real time    1.5726
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7477: real time    1.7830

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2575856E-01  (-0.7621591E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0661246 magnetization 

  free energy =  -0.460475789359E+03  energy without entropy=  -0.460221442692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1060731E-04  (-0.1059235E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0661607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5872
  0.5872

  free energy =  -0.460475799966E+03  energy without entropy=  -0.460221447595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1141
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9743: real time    0.9745
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1015: real time    1.1166

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4615958E-07  (-0.1857682E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0661607 magnetization 

  free energy =  -0.460475800012E+03  energy without entropy=  -0.460221450753E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -622.16422  -632.36331  -625.72496     0.37496     1.00644     0.55757
  Hartree     5.87428     2.77083     5.58910    -0.24840     0.11591     0.64009
  E(xc)    -439.71511  -439.74912  -439.67778     0.00267     0.01249     0.02140
  Local      19.54220    27.00117    20.22581     0.37591     0.20987    -1.34495
  n-local   378.00396   378.00396   378.00396     0.00000     0.00000     0.00000
  augment    17.18909    17.18909    17.18909     0.00000     0.00000     0.00000
  Kinetic   621.42354   624.38004   620.37154    -0.50554    -0.09584    -0.56105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.24225     9.32118     8.06528    -0.00040     1.24888    -0.68695
  in kB       3.84406     2.92684     2.53249    -0.00013     0.39215    -0.21570
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.95 kB
  Total+kin.     5.571       5.018       4.251      -0.119       0.166      -0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47580001 eV

  energy  without entropy=     -460.22145075  energy(sigma->0) =     -460.34862538
 
 d Force =-0.2572347E-01[-0.422E-01,-0.921E-02]  d Energy =-0.2574801E-01 0.245E-04
 d Force = 0.5461543E-01[ 0.204E-01, 0.888E-01]  d Ewald  = 0.5460398E-01 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.475800  see above
  kinetic energy EKIN   =         8.667199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.29 K)
  nose potential ES     =        -9.706399
  nose kinetic   EPS    =         0.186092
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328908 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5746
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.07        797.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.985
     LOOP+:  cpu time    6.1034: real time    6.4744


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0273
     EDDAV:  cpu time    1.5939: real time    1.5942
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7694: real time    1.8081

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1847070E-01  (-0.7909980E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0661459 magnetization 

  free energy =  -0.460457329271E+03  energy without entropy=  -0.460202972197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0596: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1036055E-04  (-0.1037741E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0661764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.460457339631E+03  energy without entropy=  -0.460202982400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1083
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0180: real time    1.0182
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1419: real time    1.1552

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7537574E-07  (-0.1651389E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0661764 magnetization 

  free energy =  -0.460457339707E+03  energy without entropy=  -0.460202981132E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.33206  -632.34008  -625.64808     0.35912     1.09468     0.48781
  Hartree     5.75599     2.82066     5.57060    -0.25542     0.15506     0.61304
  E(xc)    -439.71592  -439.75549  -439.67280     0.00246     0.01267     0.02053
  Local      19.79487    26.86833    20.26281     0.38530     0.08939    -1.32377
  n-local   378.02070   378.02070   378.02070     0.00000     0.00000     0.00000
  augment    17.18919    17.18919    17.18919     0.00000     0.00000     0.00000
  Kinetic   621.43316   624.52921   620.21328    -0.49678    -0.14053    -0.57041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.23444     9.42104     8.02420    -0.00531     1.21127    -0.77280
  in kB       3.84161     2.95820     2.51960    -0.00167     0.38034    -0.24266
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.89 kB
  Total+kin.     5.505       4.989       4.181      -0.103       0.170      -0.387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45733971 eV

  energy  without entropy=     -460.20298113  energy(sigma->0) =     -460.33016042
 
 d Force =-0.1847910E-01[-0.343E-01,-0.264E-02]  d Energy =-0.1846031E-01-0.188E-04
 d Force = 0.6774068E-01[ 0.347E-01, 0.101E+00]  d Ewald  = 0.6773083E-01 0.985E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.457340  see above
  kinetic energy EKIN   =         8.397777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.91 K)
  nose potential ES     =        -9.420646
  nose kinetic   EPS    =         0.153012
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327197 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5504
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.50        797.15

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.986
     LOOP+:  cpu time    6.1567: real time    6.4952


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1277
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5732: real time    1.5735
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7486: real time    1.7961

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1006767E-01  (-0.8523218E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661187 magnetization 

  free energy =  -0.460447271959E+03  energy without entropy=  -0.460192902157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1448: real time    0.1625
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0849: real time    1.0851
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3224: real time    1.3409

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1246465E-04  (-0.1243261E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5887
  0.5887

  free energy =  -0.460447284424E+03  energy without entropy=  -0.460192908044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9740: real time    0.9742
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0964: real time    1.1142

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8612960E-07  (-0.2037283E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661440 magnetization 

  free energy =  -0.460447284510E+03  energy without entropy=  -0.460192911450E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3334: real time    0.3335
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.50725  -632.31827  -625.57746     0.34002     1.17718     0.41552
  Hartree     5.63663     2.86875     5.54832    -0.26380     0.19142     0.58510
  E(xc)    -439.71531  -439.75938  -439.66571     0.00199     0.01285     0.01956
  Local      20.05508    26.74121    20.31195     0.39498    -0.02504    -1.30063
  n-local   378.03193   378.03193   378.03193     0.00000     0.00000     0.00000
  augment    17.18887    17.18887    17.18887     0.00000     0.00000     0.00000
  Kinetic   621.43463   624.66505   620.05808    -0.48208    -0.18322    -0.57766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.21309     9.50668     7.98449    -0.00888     1.17319    -0.85812
  in kB       3.83490     2.98509     2.50713    -0.00279     0.36838    -0.26945
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.84 kB
  Total+kin.     5.442       4.965       4.119      -0.086       0.172      -0.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44728451 eV

  energy  without entropy=     -460.19291145  energy(sigma->0) =     -460.32009798
 
 d Force =-0.1006989E-01[-0.254E-01, 0.527E-02]  d Energy =-0.1005520E-01-0.147E-04
 d Force = 0.8277575E-01[ 0.506E-01, 0.115E+00]  d Ewald  = 0.8276714E-01 0.861E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1952


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.447285  see above
  kinetic energy EKIN   =         8.170492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.85 K)
  nose potential ES     =        -9.165948
  nose kinetic   EPS    =         0.117031
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325710 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6544
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        803.32        797.38

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.987
     LOOP+:  cpu time    6.2558: real time    6.6999


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5743: real time    1.5744
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7498: real time    1.7870

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.8128316E-03  (-0.7427700E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0660433 magnetization 

  free energy =  -0.460446471592E+03  energy without entropy=  -0.460192071535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1082
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2556: real time    1.2733

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1038742E-04  (-0.1036660E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0660694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  0.7229

  free energy =  -0.460446481980E+03  energy without entropy=  -0.460192083792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1795: real time    0.2582
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9433: real time    0.9435
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1509: real time    1.2303

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8336292E-07  (-0.1734872E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0660694 magnetization 

  free energy =  -0.460446482063E+03  energy without entropy=  -0.460192081339E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.68975  -632.29800  -625.51451     0.31766     1.25365     0.34086
  Hartree     5.51771     2.91352     5.52196    -0.27345     0.22485     0.55618
  E(xc)    -439.71329  -439.76030  -439.65671     0.00126     0.01301     0.01856
  Local      20.32138    26.62243    20.37409     0.40547    -0.13253    -1.27497
  n-local   378.03686   378.03686   378.03686     0.00000     0.00000     0.00000
  augment    17.18822    17.18822    17.18822     0.00000     0.00000     0.00000
  Kinetic   621.42739   624.78580   619.90703    -0.46230    -0.22395    -0.58301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.17701     9.57703     7.94544    -0.01135     1.13503    -0.94239
  in kB       3.82358     3.00718     2.49486    -0.00356     0.35640    -0.29591
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.69 kB
  total pressure  =      4.80 kB
  Total+kin.     5.384       4.946       4.065      -0.070       0.173      -0.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44648206 eV

  energy  without entropy=     -460.19208134  energy(sigma->0) =     -460.31928170
 
 d Force =-0.8072122E-03[-0.157E-01, 0.141E-01]  d Energy =-0.8024470E-03-0.477E-05
 d Force = 0.9929100E-01[ 0.679E-01, 0.131E+00]  d Ewald  = 0.9928391E-01 0.709E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.446482  see above
  kinetic energy EKIN   =         7.988285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.19 K)
  nose potential ES     =        -8.947919
  nose kinetic   EPS    =         0.081645
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324471 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5702
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        803.01        797.15

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
     LOOP+:  cpu time    6.1479: real time    6.5831


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1255
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5924: real time    1.5929
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0052: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7689: real time    1.8148

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9147626E-02  (-0.7008389E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0659400 magnetization 

  free energy =  -0.460455629606E+03  energy without entropy=  -0.460201185743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1128
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0499: real time    1.0504
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2566

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8892172E-05  (-0.8884015E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0659515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7186
  0.7186

  free energy =  -0.460455638498E+03  energy without entropy=  -0.460201191820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2131: real time    0.2242
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9857: real time    0.9859
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2270: real time    1.2386

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6534538E-07  (-0.1475175E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0659515 magnetization 

  free energy =  -0.460455638564E+03  energy without entropy=  -0.460201194095E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0589
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2261: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.87938  -632.27935  -625.46039     0.29203     1.32380     0.26395
  Hartree     5.39821     2.95579     5.49165    -0.28458     0.25516     0.52630
  E(xc)    -439.70965  -439.75824  -439.64616     0.00029     0.01314     0.01752
  Local      20.59472    26.51192    20.44946     0.41759    -0.23233    -1.24671
  n-local   378.02516   378.02516   378.02516     0.00000     0.00000     0.00000
  augment    17.18720    17.18720    17.18720     0.00000     0.00000     0.00000
  Kinetic   621.41083   624.89027   619.76077    -0.43750    -0.26255    -0.58598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.11559     9.62125     7.89619    -0.01217     1.09722    -1.02492
  in kB       3.80429     3.02107     2.47940    -0.00382     0.34453    -0.32182
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.76 kB
  Total+kin.     5.328       4.930       4.018      -0.053       0.172      -0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45563856 eV

  energy  without entropy=     -460.20119410  energy(sigma->0) =     -460.32841633
 
 d Force = 0.9165795E-02[-0.537E-02, 0.237E-01]  d Energy = 0.9156501E-02 0.929E-05
 d Force = 0.1168545E+00[ 0.860E-01, 0.148E+00]  d Ewald  = 0.1168488E+00 0.566E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2180


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.455639  see above
  kinetic energy EKIN   =         7.853139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.99 K)
  nose potential ES     =        -8.771057
  nose kinetic   EPS    =         0.050052
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323504 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.6775
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        803.48        797.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.990
     LOOP+:  cpu time    6.3432: real time    6.8462


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6015: real time    1.6020
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7769: real time    1.8133

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1960156E-01  (-0.6607580E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0657689 magnetization 

  free energy =  -0.460475240063E+03  energy without entropy=  -0.460220724479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1494: real time    0.1633
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3135: real time    1.3284

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9167106E-05  (-0.9136866E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0657802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6938
  0.6938

  free energy =  -0.460475249230E+03  energy without entropy=  -0.460220734521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2841: real time    0.2904
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9615: real time    0.9618
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    1.2738: real time    1.2810

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4462800E-07  (-0.1534868E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0657802 magnetization 

  free energy =  -0.460475249274E+03  energy without entropy=  -0.460220732048E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.07572  -632.26234  -625.41609     0.26314     1.38735     0.18495
  Hartree     5.27942     2.99434     5.45702    -0.29711     0.28231     0.49560
  E(xc)    -439.70393  -439.75348  -439.63447    -0.00086     0.01322     0.01647
  Local      20.87340    26.41176    20.53871     0.43189    -0.32386    -1.21562
  n-local   378.00432   378.00432   378.00432     0.00000     0.00000     0.00000
  augment    17.18578    17.18578    17.18578     0.00000     0.00000     0.00000
  Kinetic   621.38475   624.97688   619.62028    -0.40853    -0.29890    -0.58675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.03652     9.64577     7.84405    -0.01147     1.06011    -1.10534
  in kB       3.77946     3.02877     2.46303    -0.00360     0.33288    -0.34708
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.63 kB
  total pressure  =      4.72 kB
  Total+kin.     5.275       4.918       3.978      -0.037       0.171      -0.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47524927 eV

  energy  without entropy=     -460.22073205  energy(sigma->0) =     -460.34799066
 
 d Force = 0.1962424E-01[ 0.530E-02, 0.339E-01]  d Energy = 0.1961071E-01 0.135E-04
 d Force = 0.1350438E+00[ 0.105E+00, 0.166E+00]  d Ewald  = 0.1350389E+00 0.497E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1934


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.475249  see above
  kinetic energy EKIN   =         7.766219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.29 K)
  nose potential ES     =        -8.638700
  nose kinetic   EPS    =         0.024888
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322843 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5687
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        804.34        796.99

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.992
     LOOP+:  cpu time    7.0313: real time    7.3682


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.6049: real time    1.6052
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7806: real time    1.8167

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3027504E-01  (-0.6274496E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0655514 magnetization 

  free energy =  -0.460505524272E+03  energy without entropy=  -0.460250904633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1174: real time    0.1259
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2809: real time    1.2903

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7792705E-05  (-0.7788438E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0655590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193

  free energy =  -0.460505532065E+03  energy without entropy=  -0.460250908823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1400: real time    0.1487
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9347: real time    0.9349
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1032: real time    1.1138

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.5783477E-07  (-0.1257026E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0655590 magnetization 

  free energy =  -0.460505532122E+03  energy without entropy=  -0.460250911270E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.27825  -632.24694  -625.38240     0.23103     1.44402     0.10400
  Hartree     5.16082     3.02975     5.41824    -0.31111     0.30609     0.46404
  E(xc)    -439.69557  -439.74637  -439.62201    -0.00214     0.01326     0.01539
  Local      21.15719    26.32200    20.64186     0.44893    -0.40648    -1.18153
  n-local   377.97434   377.97434   377.97434     0.00000     0.00000     0.00000
  augment    17.18397    17.18397    17.18397     0.00000     0.00000     0.00000
  Kinetic   621.34951   625.04449   619.48626    -0.37547    -0.33283    -0.58499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.94052     9.64975     7.78878    -0.00875     1.02406    -1.18309
  in kB       3.74932     3.03002     2.44567    -0.00275     0.32156    -0.37149
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.70 kB
  Total+kin.     5.227       4.912       3.947      -0.020       0.168      -0.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50553212 eV

  energy  without entropy=     -460.25091127  energy(sigma->0) =     -460.37822170
 
 d Force = 0.3027729E-01[ 0.161E-01, 0.445E-01]  d Energy = 0.3028285E-01-0.556E-05
 d Force = 0.1534385E+00[ 0.123E+00, 0.184E+00]  d Ewald  = 0.1534346E+00 0.393E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.505532  see above
  kinetic energy EKIN   =         7.727980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.10 K)
  nose potential ES     =        -8.552996
  nose kinetic   EPS    =         0.008023
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322524 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5567
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.83        796.52

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    6.1903: real time    6.5410


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5946: real time    1.5950
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7701: real time    1.8094

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.4095894E-01  (-0.7274412E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0652911 magnetization 

  free energy =  -0.460546491001E+03  energy without entropy=  -0.460291726174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1122
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0584: real time    1.0586
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2354: real time    1.2645

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1112352E-04  (-0.1110710E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0652917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006

  free energy =  -0.460546502124E+03  energy without entropy=  -0.460291738357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1075
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9736: real time    0.9738
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0989: real time    1.1104

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9041241E-07  (-0.1712582E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0652917 magnetization 

  free energy =  -0.460546502215E+03  energy without entropy=  -0.460291736441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.48620  -632.23312  -625.35989     0.19575     1.49351     0.02127
  Hartree     5.04346     3.06111     5.37517    -0.32659     0.32649     0.43169
  E(xc)    -439.68406  -439.73725  -439.60898    -0.00345     0.01327     0.01430
  Local      21.44406    26.24414    20.75906     0.46951    -0.47975    -1.14418
  n-local   377.93354   377.93354   377.93354     0.00000     0.00000     0.00000
  augment    17.18180    17.18180    17.18180     0.00000     0.00000     0.00000
  Kinetic   621.30572   625.09194   619.35966    -0.33935    -0.36424    -0.58089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.82682     9.63066     7.72887    -0.00413     0.98928    -1.25780
  in kB       3.71362     3.02402     2.42686    -0.00130     0.31063    -0.39495
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.67 kB
  Total+kin.     5.183       4.909       3.924      -0.003       0.163      -0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54650221 eV

  energy  without entropy=     -460.29173644  energy(sigma->0) =     -460.41911933
 
 d Force = 0.4096198E-01[ 0.268E-01, 0.551E-01]  d Energy = 0.4097009E-01-0.811E-05
 d Force = 0.1716273E+00[ 0.141E+00, 0.202E+00]  d Ewald  = 0.1716240E+00 0.332E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.546502  see above
  kinetic energy EKIN   =         7.738412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.43 K)
  nose potential ES     =        -8.514887
  nose kinetic   EPS    =         0.000436
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322541 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3742: real time    0.5573
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        803.91        796.48

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    6.0914: real time    6.4570


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1235
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5758: real time    1.5763
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0618
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7518: real time    1.7992

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.5149338E-01  (-0.7310043E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0649831 magnetization 

  free energy =  -0.460597995500E+03  energy without entropy=  -0.460343040057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1144
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9681336E-05  (-0.9652364E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0649769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108

  free energy =  -0.460598005182E+03  energy without entropy=  -0.460343046229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1100
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9832: real time    0.9834
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1067: real time    1.1221

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6709342E-07  (-0.1465276E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0649769 magnetization 

  free energy =  -0.460598005249E+03  energy without entropy=  -0.460343048512E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2261: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.69863  -632.22081  -625.34898     0.15737     1.53552    -0.06306
  Hartree     4.92691     3.08941     5.32792    -0.34360     0.34334     0.39860
  E(xc)    -439.66906  -439.72633  -439.59539    -0.00479     0.01328     0.01320
  Local      21.73336    26.17762    20.88998     0.49414    -0.54315    -1.10358
  n-local   377.88434   377.88434   377.88434     0.00000     0.00000     0.00000
  augment    17.17926    17.17926    17.17926     0.00000     0.00000     0.00000
  Kinetic   621.25386   625.11830   619.24156    -0.30006    -0.39296    -0.57406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.69855     9.59030     7.66719     0.00307     0.95604    -1.32891
  in kB       3.67334     3.01135     2.40749     0.00096     0.30020    -0.41728
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.66 kB
  Total+kin.     5.144       4.912       3.910       0.015       0.158      -0.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59800525 eV

  energy  without entropy=     -460.34304851  energy(sigma->0) =     -460.47052688
 
 d Force = 0.5150420E-01[ 0.373E-01, 0.657E-01]  d Energy = 0.5150303E-01 0.117E-05
 d Force = 0.1892052E+00[ 0.158E+00, 0.220E+00]  d Ewald  = 0.1892024E+00 0.287E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.598005  see above
  kinetic energy EKIN   =         7.797074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.25 K)
  nose potential ES     =        -8.524117
  nose kinetic   EPS    =         0.002167
  ---------------------------------------------------
  total energy   ETOTAL =      -461.322881 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3740: real time    0.5488
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        803.95        796.99

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.1024: real time    6.4602


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1191
    SETDIJ:  cpu time    0.0274: real time    0.0276
     EDDAV:  cpu time    1.5431: real time    1.5434
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7206: real time    1.7596

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.6168264E-01  (-0.6927779E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0646289 magnetization 

  free energy =  -0.460659687820E+03  energy without entropy=  -0.460404485594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0844: real time    1.0846
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2939

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8094908E-05  (-0.8065279E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0646167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.6548

  free energy =  -0.460659695915E+03  energy without entropy=  -0.460404494054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1077
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9294: real time    0.9297
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0533: real time    1.0655

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7015069E-07  (-0.1387712E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0646167 magnetization 

  free energy =  -0.460659695985E+03  energy without entropy=  -0.460404492803E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.91433  -632.20992  -625.34991     0.11603     1.56974    -0.14879
  Hartree     4.81237     3.11363     5.27673    -0.36221     0.35665     0.36473
  E(xc)    -439.65057  -439.71370  -439.58092    -0.00609     0.01328     0.01210
  Local      22.02245    26.12394    21.03401     0.52363    -0.59639    -1.05933
  n-local   377.82663   377.82663   377.82663     0.00000     0.00000     0.00000
  augment    17.17637    17.17637    17.17637     0.00000     0.00000     0.00000
  Kinetic   621.19475   625.12273   619.13300    -0.25868    -0.41880    -0.56479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.55619     9.52818     7.60443     0.01269     0.92448    -1.39608
  in kB       3.62864     2.99184     2.38779     0.00398     0.29029    -0.43837
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.64 kB
  Total+kin.     5.110       4.919       3.905       0.033       0.152      -0.490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65969599 eV

  energy  without entropy=     -460.40449280  energy(sigma->0) =     -460.53209439
 
 d Force = 0.6168687E-01[ 0.473E-01, 0.761E-01]  d Energy = 0.6169074E-01-0.386E-05
 d Force = 0.2057504E+00[ 0.175E+00, 0.237E+00]  d Ewald  = 0.2057479E+00 0.249E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.659696  see above
  kinetic energy EKIN   =         7.903047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.54 K)
  nose potential ES     =        -8.579236
  nose kinetic   EPS    =         0.012336
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323548 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5611
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        803.63        796.76

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.001
     LOOP+:  cpu time    6.0273: real time    6.4056


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1182
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5847: real time    1.5849
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7608: real time    1.7982

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7132262E-01  (-0.7837995E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0642352 magnetization 

  free energy =  -0.460731018532E+03  energy without entropy=  -0.460475511090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2617: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1036091E-04  (-0.1034074E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0642174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  0.7467

  free energy =  -0.460731028893E+03  energy without entropy=  -0.460475517885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9411: real time    0.9415
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0654: real time    1.0822

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7988547E-07  (-0.1657015E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0642174 magnetization 

  free energy =  -0.460731028973E+03  energy without entropy=  -0.460475520327E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.13191  -632.20038  -625.36273     0.07189     1.59584    -0.23573
  Hartree     4.70007     3.13486     5.22179    -0.38242     0.36631     0.33006
  E(xc)    -439.62895  -439.69931  -439.56508    -0.00733     0.01326     0.01099
  Local      22.30972    26.08211    21.19039     0.55843    -0.63910    -1.01123
  n-local   377.75552   377.75552   377.75552     0.00000     0.00000     0.00000
  augment    17.17319    17.17319    17.17319     0.00000     0.00000     0.00000
  Kinetic   621.12924   625.10478   619.03543    -0.21511    -0.44157    -0.55282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.39539     9.43927     7.53701     0.02545     0.89473    -1.45874
  in kB       3.57815     2.96393     2.36662     0.00799     0.28095    -0.45804
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.64 kB
  Total+kin.     5.080       4.929       3.907       0.053       0.145      -0.500


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73102897 eV

  energy  without entropy=     -460.47552033  energy(sigma->0) =     -460.60327465
 
 d Force = 0.7131486E-01[ 0.567E-01, 0.860E-01]  d Energy = 0.7133299E-01-0.181E-04
 d Force = 0.2208756E+00[ 0.189E+00, 0.253E+00]  d Ewald  = 0.2208732E+00 0.244E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.731029  see above
  kinetic energy EKIN   =         8.054881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.26 K)
  nose potential ES     =        -8.677626
  nose kinetic   EPS    =         0.029237
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324537 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5529
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        803.28        796.84

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.003
     LOOP+:  cpu time    6.0832: real time    6.4306


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5648: real time    1.5650
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7402: real time    1.7740

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.8023642E-01  (-0.8033995E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0638100 magnetization 

  free energy =  -0.460811265312E+03  energy without entropy=  -0.460555385368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2646

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1044052E-04  (-0.1042112E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0637871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.6950

  free energy =  -0.460811275752E+03  energy without entropy=  -0.460555394165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9294: real time    0.9296
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0543: real time    1.0721

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1039061E-06  (-0.1635717E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0637871 magnetization 

  free energy =  -0.460811275856E+03  energy without entropy=  -0.460555393660E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.34972  -632.19212  -625.38735     0.02518     1.61347    -0.32364
  Hartree     4.59090     3.15212     5.16348    -0.40433     0.37236     0.29473
  E(xc)    -439.60496  -439.68306  -439.54738    -0.00849     0.01317     0.00986
  Local      22.59254    26.05334    21.35807     0.59937    -0.67120    -0.95911
  n-local   377.67550   377.67550   377.67550     0.00000     0.00000     0.00000
  augment    17.16977    17.16977    17.16977     0.00000     0.00000     0.00000
  Kinetic   621.05857   625.06385   618.94990    -0.17052    -0.46100    -0.53854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.22111     9.32790     7.47050     0.04121     0.86680    -1.51670
  in kB       3.52342     2.92896     2.34573     0.01294     0.27217    -0.47624
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.64 kB
  Total+kin.     5.055       4.942       3.918       0.072       0.137      -0.509


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81127586 eV

  energy  without entropy=     -460.55539366  energy(sigma->0) =     -460.68333476
 
 d Force = 0.8025730E-01[ 0.654E-01, 0.952E-01]  d Energy = 0.8024688E-01 0.104E-04
 d Force = 0.2341657E+00[ 0.201E+00, 0.267E+00]  d Ewald  = 0.2341637E+00 0.204E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.811276  see above
  kinetic energy EKIN   =         8.250535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.34 K)
  nose potential ES     =        -8.815538
  nose kinetic   EPS    =         0.050498
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325782 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5546
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        803.67        797.27

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
     LOOP+:  cpu time    6.0302: real time    6.3804


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5723: real time    1.5725
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7486: real time    1.7893

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.8833508E-01  (-0.7603918E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0633568 magnetization 

  free energy =  -0.460899610827E+03  energy without entropy=  -0.460643284418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1152
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8957017E-05  (-0.8932228E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0633243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6820
  0.6820

  free energy =  -0.460899619784E+03  energy without entropy=  -0.460643292018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1099
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0627: real time    1.0629
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1873: real time    1.2018

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9789755E-07  (-0.1598252E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0633243 magnetization 

  free energy =  -0.460899619882E+03  energy without entropy=  -0.460643293327E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2957: real time    0.2957
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.56585  -632.18508  -625.42347    -0.02380     1.62229    -0.41226
  Hartree     4.48548     3.16655     5.10192    -0.42790     0.37470     0.25877
  E(xc)    -439.57963  -439.66475  -439.52757    -0.00960     0.01300     0.00870
  Local      22.86854    26.03628    21.53606     0.64678    -0.69249    -0.90296
  n-local   377.59546   377.59546   377.59546     0.00000     0.00000     0.00000
  augment    17.16608    17.16608    17.16608     0.00000     0.00000     0.00000
  Kinetic   620.98365   624.99992   618.87784    -0.12473    -0.47682    -0.52181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.04223     9.20296     7.41482     0.06075     0.84069    -1.56956
  in kB       3.46725     2.88972     2.32825     0.01907     0.26398    -0.49284
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.65 kB
  Total+kin.     5.037       4.961       3.940       0.093       0.129      -0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89961988 eV

  energy  without entropy=     -460.64329333  energy(sigma->0) =     -460.77145660
 
 d Force = 0.8834769E-01[ 0.730E-01, 0.104E+00]  d Energy = 0.8834403E-01 0.367E-05
 d Force = 0.2452153E+00[ 0.212E+00, 0.279E+00]  d Ewald  = 0.2452130E+00 0.235E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.899620  see above
  kinetic energy EKIN   =         8.487171
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.69 K)
  nose potential ES     =        -8.988140
  nose kinetic   EPS    =         0.073300
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327288 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5651
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        803.09        797.58

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.1754: real time    6.5471


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6108: real time    1.6110
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7865: real time    1.8234

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.9532383E-01  (-0.8010201E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0628725 magnetization 

  free energy =  -0.460994943612E+03  energy without entropy=  -0.460738094134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0705: real time    1.0712
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2807

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1065939E-04  (-0.1062589E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0628378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867

  free energy =  -0.460994954272E+03  energy without entropy=  -0.460738106587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1098
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9616: real time    0.9619
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0857: real time    1.1004

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1103672E-06  (-0.1794506E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0628378 magnetization 

  free energy =  -0.460994954382E+03  energy without entropy=  -0.460738105475E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.77817  -632.17925  -625.47060    -0.07468     1.62194    -0.50130
  Hartree     4.38478     3.17748     5.03793    -0.45324     0.37350     0.22226
  E(xc)    -439.55404  -439.64405  -439.50579    -0.01069     0.01274     0.00755
  Local      23.13458    26.03136    21.72257     0.70141    -0.70315    -0.84258
  n-local   377.50885   377.50885   377.50885     0.00000     0.00000     0.00000
  augment    17.16221    17.16221    17.16221     0.00000     0.00000     0.00000
  Kinetic   620.90590   624.91324   618.82056    -0.07886    -0.48876    -0.50297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.85262     9.05836     7.36424     0.08394     0.81626    -1.61704
  in kB       3.40772     2.84432     2.31237     0.02636     0.25631    -0.50775
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.66 kB
  Total+kin.     5.025       4.983       3.971       0.115       0.120      -0.523


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99495438 eV

  energy  without entropy=     -460.73810548  energy(sigma->0) =     -460.86652993
 
 d Force = 0.9531881E-01[ 0.795E-01, 0.111E+00]  d Energy = 0.9533450E-01-0.157E-04
 d Force = 0.2536146E+00[ 0.219E+00, 0.288E+00]  d Ewald  = 0.2536123E+00 0.236E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.994954  see above
  kinetic energy EKIN   =         8.760850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.19 K)
  nose potential ES     =        -9.189588
  nose kinetic   EPS    =         0.094657
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329035 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5523
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        803.16        796.45

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    6.1195: real time    6.4683


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6041: real time    1.6043
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7799: real time    1.8159

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1010354E+00  (-0.8425527E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0623865 magnetization 

  free energy =  -0.461095989702E+03  energy without entropy=  -0.460838539771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1120
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1366833E-04  (-0.1363366E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0623404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.461096003370E+03  energy without entropy=  -0.460838552070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9623: real time    0.9625
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0890: real time    1.1064

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1297713E-06  (-0.2042292E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0623404 magnetization 

  free energy =  -0.461096003500E+03  energy without entropy=  -0.460838553365E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.98430  -632.17462  -625.52810    -0.12701     1.61208    -0.59044
  Hartree     4.28981     3.18614     4.97165    -0.48023     0.36864     0.18521
  E(xc)    -439.52909  -439.62069  -439.48270    -0.01180     0.01241     0.00646
  Local      23.38753    26.03688    21.91633     0.76338    -0.70320    -0.77802
  n-local   377.41313   377.41313   377.41313     0.00000     0.00000     0.00000
  augment    17.15825    17.15825    17.15825     0.00000     0.00000     0.00000
  Kinetic   620.82661   624.80447   618.77956    -0.03269    -0.49654    -0.48197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.65044     8.89207     7.31664     0.11164     0.79339    -1.65877
  in kB       3.34423     2.79210     2.29742     0.03506     0.24913    -0.52085
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.68 kB
  Total+kin.     5.015       5.006       4.009       0.137       0.109      -0.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09600350 eV

  energy  without entropy=     -460.83855337  energy(sigma->0) =     -460.96727843
 
 d Force = 0.1010210E+00[ 0.847E-01, 0.117E+00]  d Energy = 0.1010491E+00-0.281E-04
 d Force = 0.2589903E+00[ 0.223E+00, 0.295E+00]  d Ewald  = 0.2589879E+00 0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.096004  see above
  kinetic energy EKIN   =         9.066425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.69 K)
  nose potential ES     =        -9.413125
  nose kinetic   EPS    =         0.111724
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330980 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5657
    FEWALD:  cpu time    0.0242: real time    0.0246

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        803.67        796.02

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    6.1144: real time    6.4673


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1191
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.6033: real time    1.6035
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7793: real time    1.8179

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1053127E+00  (-0.7994449E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0618901 magnetization 

  free energy =  -0.461201316078E+03  energy without entropy=  -0.460943184296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0702: real time    1.0706
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1102452E-04  (-0.1098212E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0618420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6541
  0.6541

  free energy =  -0.461201327103E+03  energy without entropy=  -0.460943195458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0846: real time    1.0848
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2083: real time    1.2261

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1216845E-06  (-0.1786267E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0618420 magnetization 

  free energy =  -0.461201327224E+03  energy without entropy=  -0.460943194945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0601
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3335: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.18164  -632.17127  -625.59510    -0.18025     1.59240    -0.67934
  Hartree     4.20114     3.19196     4.90413    -0.50891     0.36030     0.14789
  E(xc)    -439.50535  -439.59484  -439.45933    -0.01284     0.01208     0.00545
  Local      23.62425    26.05300    22.11509     0.83317    -0.69312    -0.70950
  n-local   377.32103   377.32103   377.32103     0.00000     0.00000     0.00000
  augment    17.15429    17.15429    17.15429     0.00000     0.00000     0.00000
  Kinetic   620.74733   624.67438   618.75605     0.01267    -0.49976    -0.45915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.44956     8.71705     7.28467     0.14383     0.77190    -1.69465
  in kB       3.28116     2.73715     2.28738     0.04516     0.24238    -0.53212
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.70 kB
  Total+kin.     5.013       5.032       4.058       0.161       0.099      -0.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20132722 eV

  energy  without entropy=     -460.94319495  energy(sigma->0) =     -461.07226108
 
 d Force = 0.1053522E+00[ 0.885E-01, 0.122E+00]  d Energy = 0.1053237E+00 0.284E-04
 d Force = 0.2609817E+00[ 0.224E+00, 0.298E+00]  d Ewald  = 0.2609790E+00 0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.201327  see above
  kinetic energy EKIN   =         9.397390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.97 K)
  nose potential ES     =        -9.651208
  nose kinetic   EPS    =         0.122133
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333012 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.5746
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        803.79        796.64

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    6.2303: real time    6.6142


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1200
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5693: real time    1.5696
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7447: real time    1.7841

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1081768E+00  (-0.7254764E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613930 magnetization 

  free energy =  -0.461309503914E+03  energy without entropy=  -0.461050610990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.2119
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0828: real time    1.0832
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2810: real time    1.3890

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9119642E-05  (-0.9092953E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.461309513033E+03  energy without entropy=  -0.461050620014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.1302: real time    1.1306
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2426: real time    1.2777

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1139806E-06  (-0.1805505E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613381 magnetization 

  free energy =  -0.461309513147E+03  energy without entropy=  -0.461050620714E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.36743  -632.16933  -625.67053    -0.23378     1.56262    -0.76761
  Hartree     4.12041     3.19613     4.83558    -0.53928     0.34843     0.11025
  E(xc)    -439.48293  -439.56735  -439.43686    -0.01373     0.01178     0.00449
  Local      23.84048    26.07800    22.31717     0.91077    -0.67317    -0.63707
  n-local   377.22592   377.22592   377.22592     0.00000     0.00000     0.00000
  augment    17.15026    17.15026    17.15026     0.00000     0.00000     0.00000
  Kinetic   620.66959   624.52386   618.75133     0.05756    -0.49809    -0.43461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.24479     8.52600     7.26138     0.18155     0.75158    -1.72455
  in kB       3.21686     2.67716     2.28007     0.05701     0.23599    -0.54151
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.73 kB
  Total+kin.     5.014       5.059       4.113       0.185       0.087      -0.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30951315 eV

  energy  without entropy=     -461.05062071  energy(sigma->0) =     -461.18006693
 
 d Force = 0.1081919E+00[ 0.907E-01, 0.126E+00]  d Energy = 0.1081859E+00 0.595E-05
 d Force = 0.2592830E+00[ 0.220E+00, 0.298E+00]  d Ewald  = 0.2592802E+00 0.281E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2202


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.309513  see above
  kinetic energy EKIN   =         9.745713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.79 K)
  nose potential ES     =        -9.895667
  nose kinetic   EPS    =         0.124302
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335166 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3778: real time    0.5636
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        803.28        797.73

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    6.2484: real time    6.8685


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5961: real time    1.5964
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7725: real time    1.8150

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1094106E+00  (-0.8322331E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0608945 magnetization 

  free energy =  -0.461418923651E+03  energy without entropy=  -0.461159195992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0287
     EDDAV:  cpu time    1.0737: real time    1.0739
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2672: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1338424E-04  (-0.1334298E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0608346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.461418937036E+03  energy without entropy=  -0.461159209501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1205
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9819: real time    0.9822
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1105: real time    1.1319

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1329918E-06  (-0.2165137E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0608346 magnetization 

  free energy =  -0.461418937169E+03  energy without entropy=  -0.461159209327E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.53880  -632.16901  -625.75314    -0.28689     1.52251    -0.85486
  Hartree     4.04803     3.19827     4.76721    -0.57119     0.33333     0.07258
  E(xc)    -439.46181  -439.53967  -439.41625    -0.01435     0.01151     0.00354
  Local      24.03306    26.11186    22.51977     0.99627    -0.64410    -0.56105
  n-local   377.13391   377.13391   377.13391     0.00000     0.00000     0.00000
  augment    17.14622    17.14622    17.14622     0.00000     0.00000     0.00000
  Kinetic   620.59501   624.35407   618.76627     0.10094    -0.49118    -0.40881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04412     8.32416     7.25249     0.22478     0.73207    -1.74861
  in kB       3.15385     2.61378     2.27728     0.07058     0.22987    -0.54906
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.76 kB
  Total+kin.     5.021       5.084       4.175       0.211       0.076      -0.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41893717 eV

  energy  without entropy=     -461.15920933  energy(sigma->0) =     -461.28907325
 
 d Force = 0.1094096E+00[ 0.913E-01, 0.127E+00]  d Energy = 0.1094240E+00-0.144E-04
 d Force = 0.2536494E+00[ 0.213E+00, 0.294E+00]  d Ewald  = 0.2536464E+00 0.300E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.418937  see above
  kinetic energy EKIN   =        10.101766
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.86 K)
  nose potential ES     =       -10.137907
  nose kinetic   EPS    =         0.117692
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337385 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5647
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        803.63        798.20

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    6.1417: real time    6.5209


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1191
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5944: real time    1.5946
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7700: real time    1.8092

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1088977E+00  (-0.8275999E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0603977 magnetization 

  free energy =  -0.461527834686E+03  energy without entropy=  -0.461267203647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0829: real time    1.0832
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2708: real time    1.2891

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1236443E-04  (-0.1229491E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0603443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014

  free energy =  -0.461527847051E+03  energy without entropy=  -0.461267214664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9422: real time    0.9424
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0654: real time    1.0817

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1002845E-06  (-0.2083832E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0603443 magnetization 

  free energy =  -0.461527847151E+03  energy without entropy=  -0.461267215703E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3333: real time    0.3334
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.69286  -632.17054  -625.84150    -0.33881     1.47193    -0.94068
  Hartree     3.98555     3.19950     4.69942    -0.60461     0.31515     0.03501
  E(xc)    -439.44199  -439.51351  -439.39806    -0.01470     0.01121     0.00258
  Local      24.19799    26.15277    22.72066     1.08945    -0.60656    -0.48188
  n-local   377.04184   377.04184   377.04184     0.00000     0.00000     0.00000
  augment    17.14227    17.14227    17.14227     0.00000     0.00000     0.00000
  Kinetic   620.52488   624.16710   618.80207     0.14277    -0.47880    -0.38209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84619     8.10794     7.25521     0.27411     0.71293    -1.76706
  in kB       3.09170     2.54589     2.27813     0.08607     0.22386    -0.55486
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.79 kB
  Total+kin.     5.030       5.104       4.241       0.237       0.063      -0.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52784715 eV

  energy  without entropy=     -461.26721570  energy(sigma->0) =     -461.39753143
 
 d Force = 0.1089162E+00[ 0.902E-01, 0.128E+00]  d Energy = 0.1089100E+00 0.622E-05
 d Force = 0.2439499E+00[ 0.202E+00, 0.286E+00]  d Ewald  = 0.2439469E+00 0.306E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.527847  see above
  kinetic energy EKIN   =        10.454450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.81 K)
  nose potential ES     =       -10.369143
  nose kinetic   EPS    =         0.102968
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339572 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3795: real time    0.5669
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        804.14        798.28

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time    6.0903: real time    6.4532


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5478: real time    1.5480
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7241: real time    1.7595

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1066875E+00  (-0.7878323E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0599328 magnetization 

  free energy =  -0.461634534575E+03  energy without entropy=  -0.461372940404E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1096
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.1055: real time    1.1057
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2933: real time    1.3090

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.7635705E-05  (-0.7590824E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0598767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418

  free energy =  -0.461634542211E+03  energy without entropy=  -0.461372948464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1117
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0417: real time    1.0419
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1663: real time    1.1829

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6726395E-07  (-0.1539011E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0598767 magnetization 

  free energy =  -0.461634542278E+03  energy without entropy=  -0.461372948553E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3333: real time    0.3335
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.82681  -632.17426  -625.93399    -0.38871     1.41083    -1.02470
  Hartree     3.93334     3.19955     4.63358    -0.63929     0.29416    -0.00216
  E(xc)    -439.42375  -439.49013  -439.38239    -0.01483     0.01081     0.00165
  Local      24.33262    26.20010    22.91669     1.19001    -0.56140    -0.40007
  n-local   376.95054   376.95054   376.95054     0.00000     0.00000     0.00000
  augment    17.13850    17.13850    17.13850     0.00000     0.00000     0.00000
  Kinetic   620.46047   623.96571   618.85890     0.18209    -0.46080    -0.35483
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65342     7.87853     7.27034     0.32927     0.69360    -1.78011
  in kB       3.03117     2.47385     2.28288     0.10339     0.21779    -0.55896
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.82 kB
  Total+kin.     5.041       5.116       4.309       0.263       0.051      -0.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63454228 eV

  energy  without entropy=     -461.37294855  energy(sigma->0) =     -461.50374542
 
 d Force = 0.1066735E+00[ 0.874E-01, 0.126E+00]  d Energy = 0.1066951E+00-0.217E-04
 d Force = 0.2301620E+00[ 0.187E+00, 0.273E+00]  d Ewald  = 0.2301594E+00 0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.634542  see above
  kinetic energy EKIN   =        10.791505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.29 K)
  nose potential ES     =       -10.580676
  nose kinetic   EPS    =         0.082005
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341709 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3791: real time    0.5794
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        803.28        797.19

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    6.1788: real time    6.5403


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5857: real time    1.5859
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7614: real time    1.7978

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1026887E+00  (-0.9579629E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0595019 magnetization 

  free energy =  -0.461737230950E+03  energy without entropy=  -0.461474630099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0841: real time    1.0843
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2689: real time    1.2876

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1184812E-04  (-0.1178260E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0594493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  0.6442

  free energy =  -0.461737242798E+03  energy without entropy=  -0.461474643218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1064
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9899: real time    0.9902
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1072: real time    1.1256

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.8142069E-07  (-0.2123997E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0594493 magnetization 

  free energy =  -0.461737242879E+03  energy without entropy=  -0.461474643128E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.93807  -632.18053  -626.02885    -0.43573     1.33927    -1.10653
  Hartree     3.89303     3.19958     4.56996    -0.67506     0.27052    -0.03883
  E(xc)    -439.40749  -439.46967  -439.36913    -0.01480     0.01022     0.00080
  Local      24.43368    26.25137    23.10577     1.29730    -0.50936    -0.31624
  n-local   376.85338   376.85338   376.85338     0.00000     0.00000     0.00000
  augment    17.13502    17.13502    17.13502     0.00000     0.00000     0.00000
  Kinetic   620.40206   623.75377   618.93678     0.21917    -0.43718    -0.32735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.46011     7.63143     7.29144     0.39089     0.67346    -1.78815
  in kB       2.97047     2.39626     2.28951     0.12274     0.21147    -0.56148
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      4.85 kB
  Total+kin.     5.049       5.116       4.373       0.290       0.037      -0.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73724288 eV

  energy  without entropy=     -461.47464313  energy(sigma->0) =     -461.60594300
 
 d Force = 0.1027008E+00[ 0.829E-01, 0.123E+00]  d Energy = 0.1027006E+00 0.202E-06
 d Force = 0.2124000E+00[ 0.168E+00, 0.257E+00]  d Ewald  = 0.2123977E+00 0.227E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.737243  see above
  kinetic energy EKIN   =        11.100032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.87 K)
  nose potential ES     =       -10.764196
  nose kinetic   EPS    =         0.057736
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343670 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3779: real time    0.5418
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6395.08 KBytes
  max/ min on nodes  :        802.89        797.07

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    6.1225: real time    6.4579


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6001: real time    1.6004
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7757: real time    1.8141

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.9716883E-01  (-0.1030317E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0591190 magnetization 

  free energy =  -0.461834411628E+03  energy without entropy=  -0.461570777399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1127
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0691: real time    1.0693
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2747

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1380291E-04  (-0.1377106E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0590639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.6624

  free energy =  -0.461834425431E+03  energy without entropy=  -0.461570793449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1363
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0529: real time    1.0531
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1726: real time    1.2187

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.1515236E-06  (-0.2307433E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0590639 magnetization 

  free energy =  -0.461834425582E+03  energy without entropy=  -0.461570793086E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0665
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2253: real time    0.2258
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.02440  -632.18975  -626.12427    -0.47897     1.25749    -1.18584
  Hartree     3.86406     3.19944     4.51011    -0.71166     0.24459    -0.07465
  E(xc)    -439.39357  -439.45111  -439.35822    -0.01457     0.00936     0.00006
  Local      24.50052    26.30509    23.28480     1.41066    -0.45158    -0.23120
  n-local   376.77268   376.77268   376.77268     0.00000     0.00000     0.00000
  augment    17.13191    17.13191    17.13191     0.00000     0.00000     0.00000
  Kinetic   620.34959   623.53586   619.03456     0.25309    -0.40804    -0.29990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28929     7.39262     7.34009     0.45854     0.65183    -1.79154
  in kB       2.91683     2.32128     2.30478     0.14398     0.20467    -0.56254
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      4.87 kB
  Total+kin.     5.058       5.109       4.440       0.317       0.024      -0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83442558 eV

  energy  without entropy=     -461.57079309  energy(sigma->0) =     -461.70260933
 
 d Force = 0.9716996E-01[ 0.769E-01, 0.117E+00]  d Energy = 0.9718270E-01-0.127E-04
 d Force = 0.1909585E+00[ 0.145E+00, 0.237E+00]  d Ewald  = 0.1909573E+00 0.116E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.834426  see above
  kinetic energy EKIN   =        11.367292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.18 K)
  nose potential ES     =       -10.912095
  nose kinetic   EPS    =         0.033814
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345414 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3757: real time    0.5383
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6395.74 KBytes
  max/ min on nodes  :        802.34        796.84

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time    6.1906: real time    6.5543


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1174
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5790: real time    1.5792
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7542: real time    1.7926

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9026690E-01  (-0.1043686E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0587712 magnetization 

  free energy =  -0.461924692329E+03  energy without entropy=  -0.461660019353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1113
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2642

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1006202E-04  (-0.1002226E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0587225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854

  free energy =  -0.461924702391E+03  energy without entropy=  -0.461660031317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1115
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0947: real time    1.0948
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2177: real time    1.2339

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.9750920E-07  (-0.2003414E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0587225 magnetization 

  free energy =  -0.461924702489E+03  energy without entropy=  -0.461660031224E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.08405  -632.20232  -626.21834    -0.51760     1.16586    -1.26234
  Hartree     3.84839     3.20011     4.45390    -0.74880     0.21671    -0.10950
  E(xc)    -439.38195  -439.43300  -439.34979    -0.01415     0.00829    -0.00054
  Local      24.53053    26.35835    23.45262     1.52892    -0.38923    -0.14573
  n-local   376.70471   376.70471   376.70471     0.00000     0.00000     0.00000
  augment    17.12917    17.12917    17.12917     0.00000     0.00000     0.00000
  Kinetic   620.30233   623.31754   619.15055     0.28433    -0.37356    -0.27277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.13763     7.16307     7.41133     0.53269     0.62808    -1.79087
  in kB       2.86921     2.24920     2.32715     0.16726     0.19722    -0.56233
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.41 kB
  total pressure  =      4.89 kB
  Total+kin.     5.066       5.092       4.505       0.344       0.010      -0.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92470249 eV

  energy  without entropy=     -461.66003122  energy(sigma->0) =     -461.79236686
 
 d Force = 0.9025134E-01[ 0.696E-01, 0.111E+00]  d Energy = 0.9027691E-01-0.256E-04
 d Force = 0.1662931E+00[ 0.120E+00, 0.213E+00]  d Ewald  = 0.1662924E+00 0.782E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.924702  see above
  kinetic energy EKIN   =        11.581496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.83 K)
  nose potential ES     =       -11.017786
  nose kinetic   EPS    =         0.014128
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346864 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3771: real time    0.5184
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6397.07 KBytes
  max/ min on nodes  :        801.88        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time    6.1962: real time    6.5104


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1160
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5585: real time    1.5589
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7348: real time    1.7706

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.8207877E-01  (-0.1170440E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0584781 magnetization 

  free energy =  -0.462006781164E+03  energy without entropy=  -0.461741087153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0695: real time    1.0697
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2813

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1471365E-04  (-0.1467320E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0584376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930

  free energy =  -0.462006795878E+03  energy without entropy=  -0.461741103633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1123
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0503: real time    1.0505
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1739: real time    1.1905

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1504304E-06  (-0.2492109E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0584376 magnetization 

  free energy =  -0.462006796028E+03  energy without entropy=  -0.461741104123E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.11586  -632.21863  -626.30926    -0.55079     1.06494    -1.33579
  Hartree     3.84453     3.20117     4.40309    -0.78620     0.18731    -0.14290
  E(xc)    -439.37219  -439.41447  -439.34407    -0.01357     0.00710    -0.00096
  Local      24.52494    26.40994    23.60637     1.65109    -0.32357    -0.06092
  n-local   376.64723   376.64723   376.64723     0.00000     0.00000     0.00000
  augment    17.12688    17.12688    17.12688     0.00000     0.00000     0.00000
  Kinetic   620.26027   623.10406   619.28208     0.31221    -0.33424    -0.24626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.00432     6.94470     7.50083     0.61274     0.60156    -1.78682
  in kB       2.82735     2.18063     2.35526     0.19240     0.18889    -0.56106
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.44 kB
  total pressure  =      4.90 kB
  Total+kin.     5.070       5.063       4.564       0.370      -0.003      -0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00679603 eV

  energy  without entropy=     -461.74110412  energy(sigma->0) =     -461.87395008
 
 d Force = 0.8210607E-01[ 0.612E-01, 0.103E+00]  d Energy = 0.8209354E-01 0.125E-04
 d Force = 0.1390238E+00[ 0.919E-01, 0.186E+00]  d Ewald  = 0.1390242E+00-0.438E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1924


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.006796  see above
  kinetic energy EKIN   =        11.732647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.53 K)
  nose potential ES     =       -11.075990
  nose kinetic   EPS    =         0.002236
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347903 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3799: real time    0.5297
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6395.43 KBytes
  max/ min on nodes  :        801.76        797.42

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time    6.1650: real time    6.4734


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5848: real time    1.5851
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7608: real time    1.7951

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7300461E-01  (-0.1206540E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0582440 magnetization 

  free energy =  -0.462079800486E+03  energy without entropy=  -0.461813128621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0593: real time    1.0595
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1312818E-04  (-0.1308737E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0582036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.462079813614E+03  energy without entropy=  -0.461813145554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1098
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0345: real time    1.0347
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1556: real time    1.1721

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1010994E-06  (-0.2305940E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0582036 magnetization 

  free energy =  -0.462079813715E+03  energy without entropy=  -0.461813144218E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.11939  -632.23899  -626.39526    -0.57783     0.95548    -1.40603
  Hartree     3.85393     3.20374     4.35738    -0.82352     0.15683    -0.17481
  E(xc)    -439.36381  -439.39602  -439.34133    -0.01288     0.00587    -0.00119
  Local      24.48261    26.45732    23.74539     1.77571    -0.25589     0.02253
  n-local   376.59369   376.59369   376.59369     0.00000     0.00000     0.00000
  augment    17.12499    17.12499    17.12499     0.00000     0.00000     0.00000
  Kinetic   620.22238   622.90076   619.42623     0.33733    -0.29049    -0.22070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88291     6.73399     7.59960     0.69880     0.57180    -1.78021
  in kB       2.78923     2.11447     2.38627     0.21942     0.17954    -0.55898
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.47 kB
  total pressure  =      4.90 kB
  Total+kin.     5.066       5.019       4.613       0.396      -0.017      -0.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.07981371 eV

  energy  without entropy=     -461.81314422  energy(sigma->0) =     -461.94647897
 
 d Force = 0.7296193E-01[ 0.519E-01, 0.940E-01]  d Energy = 0.7301769E-01-0.558E-04
 d Force = 0.1099062E+00[ 0.624E-01, 0.157E+00]  d Ewald  = 0.1099075E+00-0.130E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.079814  see above
  kinetic energy EKIN   =        11.813405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.04 K)
  nose potential ES     =       -11.082985
  nose kinetic   EPS    =         0.000809
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348584 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3787: real time    0.5496
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        802.15        797.30

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time    6.1440: real time    6.4925


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5951: real time    1.5954
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7711: real time    1.8084

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.6314429E-01  (-0.1249645E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0580510 magnetization 

  free energy =  -0.462142957907E+03  energy without entropy=  -0.461875377324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1100510E-04  (-0.1094760E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0580296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.6907

  free energy =  -0.462142968912E+03  energy without entropy=  -0.461875389872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0076: real time    1.0079
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1318: real time    1.1478

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5491347E-07  (-0.2024442E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0580296 magnetization 

  free energy =  -0.462142968967E+03  energy without entropy=  -0.461875390132E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.09499  -632.26369  -626.47476    -0.59810     0.83837    -1.47297
  Hartree     3.87471     3.20716     4.31816    -0.86039     0.12554    -0.20494
  E(xc)    -439.35663  -439.37931  -439.34148    -0.01209     0.00462    -0.00125
  Local      24.40638    26.50006    23.86762     1.90140    -0.18721     0.10360
  n-local   376.55690   376.55690   376.55690     0.00000     0.00000     0.00000
  augment    17.12362    17.12362    17.12362     0.00000     0.00000     0.00000
  Kinetic   620.18839   622.71255   619.57953     0.35911    -0.24316    -0.19614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78689     6.54579     7.71809     0.78993     0.53815    -1.77170
  in kB       2.75908     2.05538     2.42348     0.24804     0.16898    -0.55631
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.48 kB
  total pressure  =      4.89 kB
  Total+kin.     5.057       4.962       4.654       0.421      -0.030      -0.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.14296897 eV

  energy  without entropy=     -461.87539013  energy(sigma->0) =     -462.00917955
 
 d Force = 0.6311041E-01[ 0.420E-01, 0.842E-01]  d Energy = 0.6315525E-01-0.448E-04
 d Force = 0.7979887E-01[ 0.323E-01, 0.127E+00]  d Ewald  = 0.7980122E-01-0.235E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.142969  see above
  kinetic energy EKIN   =        11.819769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.23 K)
  nose potential ES     =       -11.036778
  nose kinetic   EPS    =         0.011180
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348799 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3783: real time    0.5691
    FEWALD:  cpu time    0.0243: real time    0.0253

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        802.15        797.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    6.1411: real time    6.5018


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5215: real time    1.5216
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6971: real time    1.7342

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5295691E-01  (-0.1229136E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0579309 magnetization 

  free energy =  -0.462195925823E+03  energy without entropy=  -0.461927528536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0845: real time    1.0847
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2785: real time    1.2965

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7343539E-05  (-0.7289906E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0579146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550

  free energy =  -0.462195933167E+03  energy without entropy=  -0.461927541850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0089: real time    1.0091
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1322: real time    1.1508

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3517926E-08  (-0.1731450E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0579146 magnetization 

  free energy =  -0.462195933170E+03  energy without entropy=  -0.461927539237E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.04380  -632.29287  -626.54639    -0.61115     0.71469    -1.53657
  Hartree     3.90759     3.21224     4.28468    -0.89645     0.09374    -0.23324
  E(xc)    -439.35118  -439.36653  -439.34414    -0.01121     0.00333    -0.00121
  Local      24.29721    26.53643    23.97321     2.02652    -0.11849     0.18156
  n-local   376.52523   376.52523   376.52523     0.00000     0.00000     0.00000
  augment    17.12269    17.12269    17.12269     0.00000     0.00000     0.00000
  Kinetic   620.15703   622.54393   619.73840     0.37823    -0.19312    -0.17278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70327     6.36963     7.84220     0.88594     0.50014    -1.76225
  in kB       2.73282     2.00006     2.46245     0.27819     0.15704    -0.55334
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.47 kB
  total pressure  =      4.87 kB
  Total+kin.     5.038       4.890       4.683       0.446      -0.044      -0.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.19593317 eV

  energy  without entropy=     -461.92753924  energy(sigma->0) =     -462.06173620
 
 d Force = 0.5296272E-01[ 0.319E-01, 0.740E-01]  d Energy = 0.5296420E-01-0.149E-05
 d Force = 0.4961294E-01[ 0.238E-02, 0.968E-01]  d Ewald  = 0.4961667E-01-0.373E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.195933  see above
  kinetic energy EKIN   =        11.751544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.11 K)
  nose potential ES     =       -10.937214
  nose kinetic   EPS    =         0.033092
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348511 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3800: real time    0.5513
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        802.38        797.81

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time    6.0850: real time    6.4378


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1152
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5977: real time    1.5981
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7739: real time    1.8080

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.4282648E-01  (-0.1379982E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0578585 magnetization 

  free energy =  -0.462238759651E+03  energy without entropy=  -0.461969666833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0681: real time    1.0683
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2756

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1158593E-04  (-0.1156892E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0578459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6974
  0.6974

  free energy =  -0.462238771237E+03  energy without entropy=  -0.461969679740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1351: real time    0.1713
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9858: real time    0.9860
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1489: real time    1.1850

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.8604229E-07  (-0.1919298E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0578459 magnetization 

  free energy =  -0.462238771323E+03  energy without entropy=  -0.461969680334E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.96774  -632.32658  -626.60901    -0.61665     0.58560    -1.59686
  Hartree     3.95012     3.21849     4.25806    -0.93132     0.06200    -0.25946
  E(xc)    -439.34849  -439.35942  -439.34859    -0.01024     0.00198    -0.00118
  Local      24.15998    26.56619    24.06094     2.14959    -0.05087     0.25544
  n-local   376.51062   376.51062   376.51062     0.00000     0.00000     0.00000
  augment    17.12210    17.12210    17.12210     0.00000     0.00000     0.00000
  Kinetic   620.12766   622.39841   619.89847     0.39442    -0.14156    -0.15059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64274     6.21830     7.98110     0.98580     0.45715    -1.75265
  in kB       2.71382     1.95254     2.50606     0.30954     0.14355    -0.55033
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.45 kB
  total pressure  =      4.84 kB
  Total+kin.     5.013       4.807       4.702       0.470      -0.058      -0.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.23877132 eV

  energy  without entropy=     -461.96968033  energy(sigma->0) =     -462.10422583
 
 d Force = 0.4280636E-01[ 0.219E-01, 0.637E-01]  d Energy = 0.4283815E-01-0.318E-04
 d Force = 0.2025752E-01[-0.264E-01, 0.669E-01]  d Ewald  = 0.2026222E-01-0.470E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.238771  see above
  kinetic energy EKIN   =        11.612224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.79 K)
  nose potential ES     =       -10.785972
  nose kinetic   EPS    =         0.064703
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347817 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3798: real time    0.5837
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        802.27        797.30

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time    6.1563: real time    6.5581


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5857: real time    1.5859
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7620: real time    1.7991

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3292264E-01  (-0.1402907E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0578260 magnetization 

  free energy =  -0.462271693878E+03  energy without entropy=  -0.462002040401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1169916E-04  (-0.1164999E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0578281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  0.6360

  free energy =  -0.462271705577E+03  energy without entropy=  -0.462002055574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1096
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9744: real time    0.9746
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0981: real time    1.1128

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4290314E-07  (-0.2010066E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0578281 magnetization 

  free energy =  -0.462271705620E+03  energy without entropy=  -0.462002053338E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.86939  -632.36472  -626.66181    -0.61446     0.45238    -1.65394
  Hartree     4.00264     3.22648     4.23731    -0.96476     0.03070    -0.28359
  E(xc)    -439.34952  -439.35852  -439.35405    -0.00927     0.00059    -0.00120
  Local      23.99727    26.58790    24.13198     2.26919     0.01482     0.32470
  n-local   376.50162   376.50162   376.50162     0.00000     0.00000     0.00000
  augment    17.12190    17.12190    17.12190     0.00000     0.00000     0.00000
  Kinetic   620.09869   622.27964   620.05609     0.40826    -0.08954    -0.12963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59171     6.08281     8.12155     1.08896     0.40895    -1.74366
  in kB       2.69779     1.91000     2.55016     0.34193     0.12841    -0.54751
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.41 kB
  total pressure  =      4.80 kB
  Total+kin.     4.977       4.712       4.709       0.493      -0.072      -0.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.27170562 eV

  energy  without entropy=     -462.00205334  energy(sigma->0) =     -462.13687948
 
 d Force = 0.3294928E-01[ 0.124E-01, 0.535E-01]  d Energy = 0.3293430E-01 0.150E-04
 d Force =-0.7423619E-02[-0.532E-01, 0.384E-01]  d Ewald  =-0.7418534E-02-0.509E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.271706  see above
  kinetic energy EKIN   =        11.408678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.46 K)
  nose potential ES     =       -10.586485
  nose kinetic   EPS    =         0.102830
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346683 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3787: real time    0.5480
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        802.81        797.89

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time    6.1113: real time    6.4500


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1175
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5465: real time    1.5468
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7221: real time    1.7587

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2381259E-01  (-0.1315894E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0578333 magnetization 

  free energy =  -0.462295518167E+03  energy without entropy=  -0.462025454257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1098
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0711: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8907105E-05  (-0.8899991E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0578479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926

  free energy =  -0.462295527074E+03  energy without entropy=  -0.462025461295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1118
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0071: real time    1.0074
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1330: real time    1.1477

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6875871E-07  (-0.1585858E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0578479 magnetization 

  free energy =  -0.462295527143E+03  energy without entropy=  -0.462025462751E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.75193  -632.40703  -626.70427    -0.60458     0.31635    -1.70791
  Hartree     4.06205     3.23559     4.22312    -0.99637     0.00010    -0.30539
  E(xc)    -439.35475  -439.36299  -439.36003    -0.00832    -0.00080    -0.00129
  Local      23.81535    26.60172    24.18629     2.38382     0.07799     0.38859
  n-local   376.50374   376.50374   376.50374     0.00000     0.00000     0.00000
  augment    17.12202    17.12202    17.12202     0.00000     0.00000     0.00000
  Kinetic   620.06982   622.18908   620.20701     0.41956    -0.03834    -0.10968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.55479     5.97063     8.26639     1.19412     0.35529    -1.73568
  in kB       2.68620     1.87477     2.59564     0.37495     0.11156    -0.54500
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      4.75 kB
  Total+kin.     4.934       4.610       4.707       0.516      -0.086      -0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.29552714 eV

  energy  without entropy=     -462.02546275  energy(sigma->0) =     -462.16049495
 
 d Force = 0.2380396E-01[ 0.368E-02, 0.439E-01]  d Energy = 0.2382152E-01-0.176E-04
 d Force =-0.3267000E-01[-0.774E-01, 0.120E-01]  d Ewald  =-0.3266449E-01-0.551E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.295527  see above
  kinetic energy EKIN   =        11.150632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.44 K)
  nose potential ES     =       -10.343768
  nose kinetic   EPS    =         0.143411
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345252 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3746: real time    0.5432
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        803.12        797.58

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time    6.0861: real time    6.4338


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1176
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5790: real time    1.5794
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7550: real time    1.7919

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1560583E-01  (-0.1291756E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0578846 magnetization 

  free energy =  -0.462311132903E+03  energy without entropy=  -0.462040810008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1101
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0796: real time    1.0799
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2673: real time    1.2848

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9661768E-05  (-0.9613169E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0579068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  0.6171

  free energy =  -0.462311142564E+03  energy without entropy=  -0.462040823498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9489: real time    0.9491
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0733: real time    1.0897

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2067600E-07  (-0.1792597E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0579068 magnetization 

  free energy =  -0.462311142585E+03  energy without entropy=  -0.462040820695E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2935: real time    0.2936
    FORHAR:  cpu time    0.2253: real time    0.2254
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.61899  -632.45318  -626.73621    -0.58715     0.17883    -1.75892
  Hartree     4.12855     3.24600     4.21443    -1.02595    -0.02966    -0.32496
  E(xc)    -439.36374  -439.37115  -439.36635    -0.00739    -0.00214    -0.00136
  Local      23.61721    26.60716    24.22582     2.49218     0.13828     0.44690
  n-local   376.51030   376.51030   376.51030     0.00000     0.00000     0.00000
  augment    17.12246    17.12246    17.12246     0.00000     0.00000     0.00000
  Kinetic   620.04045   622.12807   620.34768     0.42904     0.01104    -0.09082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52476     5.87816     8.40664     1.30074     0.29636    -1.72917
  in kB       2.67677     1.84574     2.63968     0.40843     0.09306    -0.54296
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      4.69 kB
  Total+kin.     4.883       4.502       4.694       0.539      -0.100      -0.527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.31114259 eV

  energy  without entropy=     -462.04082070  energy(sigma->0) =     -462.17598164
 
 d Force = 0.1561173E-01[-0.402E-02, 0.352E-01]  d Energy = 0.1561544E-01-0.371E-05
 d Force =-0.5487773E-01[-0.983E-01,-0.115E-01]  d Ewald  =-0.5487137E-01-0.636E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2152


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.311143  see above
  kinetic energy EKIN   =        10.849698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.09 K)
  nose potential ES     =       -10.064182
  nose kinetic   EPS    =         0.182077
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343549 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3743: real time    0.5463
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        804.22        797.77

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time    6.0800: real time    6.4459


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    1.5691: real time    1.5694
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7457: real time    1.7825

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.8602644E-02  (-0.1238583E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0579701 magnetization 

  free energy =  -0.462319745209E+03  energy without entropy=  -0.462049318777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0673: real time    1.0677
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2762

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1199713E-04  (-0.1199706E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0579962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.462319757206E+03  energy without entropy=  -0.462049328575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9707: real time    0.9710
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0948: real time    1.1192

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8747202E-07  (-0.1977491E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0579962 magnetization 

  free energy =  -0.462319757293E+03  energy without entropy=  -0.462049331220E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.47441  -632.50269  -626.75767    -0.56244     0.04115    -1.80712
  Hartree     4.19890     3.25721     4.21160    -1.05316    -0.05829    -0.34241
  E(xc)    -439.37534  -439.38128  -439.37313    -0.00647    -0.00342    -0.00141
  Local      23.40938    26.60482    24.25132     2.59303     0.19530     0.49955
  n-local   376.52902   376.52902   376.52902     0.00000     0.00000     0.00000
  augment    17.12313    17.12313    17.12313     0.00000     0.00000     0.00000
  Kinetic   620.01092   622.09566   620.47495     0.43666     0.05745    -0.07294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51011     5.81439     8.54774     1.40762     0.23219    -1.72433
  in kB       2.67217     1.82571     2.68399     0.44199     0.07291    -0.54144
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.63 kB
  Total+kin.     4.829       4.394       4.675       0.561      -0.116      -0.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.31975729 eV

  energy  without entropy=     -462.04933122  energy(sigma->0) =     -462.18454426
 
 d Force = 0.8583605E-02[-0.104E-01, 0.276E-01]  d Energy = 0.8614708E-02-0.311E-04
 d Force =-0.7360835E-01[-0.116E+00,-0.316E-01]  d Ewald  =-0.7360199E-01-0.636E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.319757  see above
  kinetic energy EKIN   =        10.518483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.80 K)
  nose potential ES     =        -9.755144
  nose kinetic   EPS    =         0.214729
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341689 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5371
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6397.19 KBytes
  max/ min on nodes  :        803.20        796.88

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.984
     LOOP+:  cpu time    6.0855: real time    6.4354


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1237
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5732: real time    1.5735
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7495: real time    1.7920

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2848500E-02  (-0.1075738E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0580813 magnetization 

  free energy =  -0.462322605705E+03  energy without entropy=  -0.462052215715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1140
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0239: real time    1.0241
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2125: real time    1.2325

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1132187E-04  (-0.1127172E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0581127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716

  free energy =  -0.462322617027E+03  energy without entropy=  -0.462052231125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0038: real time    1.0039
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1355: real time    1.1546

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2781962E-07  (-0.2007510E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0581127 magnetization 

  free energy =  -0.462322617055E+03  energy without entropy=  -0.462052228409E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0608
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.32219  -632.55501  -626.76897    -0.53082    -0.09547    -1.85267
  Hartree     4.27291     3.26951     4.21331    -1.07789    -0.08567    -0.35789
  E(xc)    -439.38806  -439.39222  -439.38044    -0.00566    -0.00465    -0.00146
  Local      23.19517    26.59473    24.26525     2.68541     0.24885     0.54661
  n-local   376.54084   376.54084   376.54084     0.00000     0.00000     0.00000
  augment    17.12403    17.12403    17.12403     0.00000     0.00000     0.00000
  Kinetic   619.98074   622.09067   620.58678     0.44295     0.10011    -0.05605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49195     5.76104     8.66929     1.51399     0.16316    -1.72145
  in kB       2.66647     1.80896     2.72215     0.47539     0.05123    -0.54054
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.57 kB
  Total+kin.     4.769       4.284       4.646       0.583      -0.131      -0.536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.32261706 eV

  energy  without entropy=     -462.05222841  energy(sigma->0) =     -462.18742273
 
 d Force = 0.2847094E-02[-0.156E-01, 0.213E-01]  d Energy = 0.2859762E-02-0.127E-04
 d Force =-0.8859960E-01[-0.129E+00,-0.482E-01]  d Ewald  =-0.8859290E-01-0.670E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.322617  see above
  kinetic energy EKIN   =        10.169701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.97 K)
  nose potential ES     =        -9.424823
  nose kinetic   EPS    =         0.238045
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339694 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.5812
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        803.01        795.98

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.983
     LOOP+:  cpu time    6.0874: real time    6.5390


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5924: real time    1.5927
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7683: real time    1.8019

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1554593E-02  (-0.1001060E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0582201 magnetization 

  free energy =  -0.462321062434E+03  energy without entropy=  -0.462050839558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1122
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0835: real time    1.0837
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2751: real time    1.2902

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9509459E-05  (-0.9512916E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0582512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.7198

  free energy =  -0.462321071943E+03  energy without entropy=  -0.462050846324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1091
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9635: real time    0.9638
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0874: real time    1.1026

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7194376E-07  (-0.1349391E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0582512 magnetization 

  free energy =  -0.462321072015E+03  energy without entropy=  -0.462050848916E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16630  -632.60951  -626.77062    -0.49271    -0.22987    -1.89571
  Hartree     4.34749     3.28213     4.21991    -1.09996    -0.11169    -0.37132
  E(xc)    -439.40062  -439.40345  -439.38833    -0.00501    -0.00582    -0.00152
  Local      22.98062    26.57845    24.26824     2.76847     0.29886     0.58799
  n-local   376.56042   376.56042   376.56042     0.00000     0.00000     0.00000
  augment    17.12509    17.12509    17.12509     0.00000     0.00000     0.00000
  Kinetic   619.95116   622.10959   620.68168     0.44779     0.13807    -0.04008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48635     5.73123     8.78490     1.61858     0.08955    -1.72063
  in kB       2.66471     1.79960     2.75845     0.50823     0.02812    -0.54028
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.50 kB
  Total+kin.     4.709       4.179       4.613       0.604      -0.148      -0.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.32107202 eV

  energy  without entropy=     -462.05084892  energy(sigma->0) =     -462.18596047
 
 d Force =-0.1564666E-02[-0.194E-01, 0.163E-01]  d Energy =-0.1545040E-02-0.196E-04
 d Force =-0.9974344E-01[-0.139E+00,-0.609E-01]  d Ewald  =-0.9973698E-01-0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.321072  see above
  kinetic energy EKIN   =         9.815410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.96 K)
  nose potential ES     =        -9.081821
  nose kinetic   EPS    =         0.249830
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337652 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.5414
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6395.23 KBytes
  max/ min on nodes  :        802.97        796.05

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.983
     LOOP+:  cpu time    6.1235: real time    6.4536


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5412: real time    1.5417
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7173: real time    1.7569

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4599716E-02  (-0.8740580E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0583645 magnetization 

  free energy =  -0.462316472228E+03  energy without entropy=  -0.462046516795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0686: real time    1.0688
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7563015E-05  (-0.7514893E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0584000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6154
  0.6154

  free energy =  -0.462316479791E+03  energy without entropy=  -0.462046529791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8879: real time    0.8881
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0109: real time    1.0284

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.2988600E-08  (-0.1477423E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0584000 magnetization 

  free energy =  -0.462316479788E+03  energy without entropy=  -0.462046526447E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0830: real time    0.0830
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.01055  -632.66551  -626.76329    -0.44861    -0.36100    -1.93638
  Hartree     4.42275     3.29535     4.22968    -1.11929    -0.13621    -0.38295
  E(xc)    -439.41202  -439.41484  -439.39673    -0.00453    -0.00691    -0.00160
  Local      22.76839    26.55651    24.26302     2.84150     0.34524     0.62410
  n-local   376.58069   376.58069   376.58069     0.00000     0.00000     0.00000
  augment    17.12624    17.12624    17.12624     0.00000     0.00000     0.00000
  Kinetic   619.92183   622.14953   620.75899     0.45174     0.17097    -0.02504
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48584     5.71648     8.88712     1.72080     0.01209    -1.72187
  in kB       2.66455     1.79497     2.79055     0.54033     0.00380    -0.54067
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.44 kB
  Total+kin.     4.650       4.079       4.577       0.625      -0.165      -0.549


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.31647979 eV

  energy  without entropy=     -462.04652645  energy(sigma->0) =     -462.18150312
 
 d Force =-0.4591657E-02[-0.218E-01, 0.126E-01]  d Energy =-0.4592228E-02 0.570E-06
 d Force =-0.1070839E+00[-0.144E+00,-0.697E-01]  d Ewald  =-0.1070774E+00-0.652E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.316480  see above
  kinetic energy EKIN   =         9.466573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.12 K)
  nose potential ES     =        -8.734879
  nose kinetic   EPS    =         0.249191
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335594 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3789: real time    0.5666
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        803.24        796.37

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.982
     LOOP+:  cpu time    5.9916: real time    6.3473


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5077: real time    1.5078
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6832: real time    1.7220

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.6266099E-02  (-0.8865494E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0585069 magnetization 

  free energy =  -0.462310213692E+03  energy without entropy=  -0.462040614296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0706: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7463962E-05  (-0.7476847E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0585460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  0.7530

  free energy =  -0.462310221156E+03  energy without entropy=  -0.462040619516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1034
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8837: real time    0.8839
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9997: real time    1.0162

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3824107E-07  (-0.1183567E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0585460 magnetization 

  free energy =  -0.462310221194E+03  energy without entropy=  -0.462040622529E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85851  -632.72232  -626.74774    -0.39900    -0.48795    -1.97483
  Hartree     4.49592     3.30868     4.24294    -1.13563    -0.15916    -0.39287
  E(xc)    -439.42172  -439.42640  -439.40550    -0.00408    -0.00786    -0.00167
  Local      22.56383    26.53040    24.25010     2.90378     0.38803     0.65516
  n-local   376.60353   376.60353   376.60353     0.00000     0.00000     0.00000
  augment    17.12738    17.12738    17.12738     0.00000     0.00000     0.00000
  Kinetic   619.89378   622.20618   620.81841     0.45459     0.19821    -0.01088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49271     5.71595     8.97762     1.81965    -0.06874    -1.72508
  in kB       2.66671     1.79481     2.81897     0.57137    -0.02158    -0.54168
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.37 kB
  Total+kin.     4.594       3.988       4.539       0.646      -0.183      -0.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.31022119 eV

  energy  without entropy=     -462.04062253  energy(sigma->0) =     -462.17542186
 
 d Force =-0.6280530E-02[-0.229E-01, 0.103E-01]  d Energy =-0.6258593E-02-0.219E-04
 d Force =-0.1107978E+00[-0.147E+00,-0.749E-01]  d Ewald  =-0.1107915E+00-0.629E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.310221  see above
  kinetic energy EKIN   =         9.132679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.75 K)
  nose potential ES     =        -8.392606
  nose kinetic   EPS    =         0.236539
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333609 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.5607
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6393.87 KBytes
  max/ min on nodes  :        803.20        795.78

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.982
     LOOP+:  cpu time    5.9362: real time    6.2955


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1238
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5624: real time    1.5626
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7386: real time    1.7812

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6782999E-02  (-0.9752863E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0586454 magnetization 

  free energy =  -0.462303438157E+03  energy without entropy=  -0.462034252286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0586: real time    1.0589
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9424079E-05  (-0.9369892E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0586864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106

  free energy =  -0.462303447582E+03  energy without entropy=  -0.462034265037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9230: real time    0.9232
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0484: real time    1.0662

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1485205E-07  (-0.1665931E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0586864 magnetization 

  free energy =  -0.462303447596E+03  energy without entropy=  -0.462034262229E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.71341  -632.77923  -626.72478    -0.34443    -0.60987    -2.01114
  Hartree     4.56697     3.32239     4.25830    -1.14905    -0.18052    -0.40135
  E(xc)    -439.42937  -439.43815  -439.41442    -0.00361    -0.00867    -0.00171
  Local      22.36936    26.50064    24.23163     2.95494     0.42725     0.68176
  n-local   376.62454   376.62454   376.62454     0.00000     0.00000     0.00000
  augment    17.12848    17.12848    17.12848     0.00000     0.00000     0.00000
  Kinetic   619.86665   622.27622   620.86035     0.45675     0.21973     0.00234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50173     5.72340     9.05260     1.91460    -0.15207    -1.73010
  in kB       2.66954     1.79714     2.84251     0.60118    -0.04775    -0.54325
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.32 kB
  Total+kin.     4.541       3.904       4.501       0.667      -0.201      -0.563


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.30344760 eV

  energy  without entropy=     -462.03426223  energy(sigma->0) =     -462.16885491
 
 d Force =-0.6779565E-02[-0.228E-01, 0.926E-02]  d Energy =-0.6773598E-02-0.597E-05
 d Force =-0.1111527E+00[-0.146E+00,-0.767E-01]  d Ewald  =-0.1111466E+00-0.605E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.303448  see above
  kinetic energy EKIN   =         8.821547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.08 K)
  nose potential ES     =        -8.063244
  nose kinetic   EPS    =         0.213442
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331702 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5521
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        804.38        795.20

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.983
     LOOP+:  cpu time    6.0145: real time    6.3800


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5696: real time    1.5698
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7466: real time    1.7819

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6193244E-02  (-0.1011130E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0587782 magnetization 

  free energy =  -0.462297254338E+03  energy without entropy=  -0.462028520682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1109
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2594: real time    1.2747

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1008971E-04  (-0.1008746E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0588174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  0.8062

  free energy =  -0.462297264427E+03  energy without entropy=  -0.462028528029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1119
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9954: real time    0.9957
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1208: real time    1.1361

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7403969E-07  (-0.1483490E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0588174 magnetization 

  free energy =  -0.462297264501E+03  energy without entropy=  -0.462028531092E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.57816  -632.83552  -626.69527    -0.28542    -0.72608    -2.04541
  Hartree     4.63364     3.33576     4.27606    -1.15948    -0.20041    -0.40839
  E(xc)    -439.43483  -439.45000  -439.42323    -0.00318    -0.00930    -0.00170
  Local      22.18922    26.46896    24.20798     2.99468     0.46317     0.70409
  n-local   376.65320   376.65320   376.65320     0.00000     0.00000     0.00000
  augment    17.12950    17.12950    17.12950     0.00000     0.00000     0.00000
  Kinetic   619.84147   622.35513   620.88544     0.45818     0.23527     0.01471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52255     5.74554     9.12218     2.00478    -0.23733    -1.73670
  in kB       2.67608     1.80410     2.86436     0.62950    -0.07452    -0.54532
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.26 kB
  Total+kin.     4.496       3.831       4.466       0.687      -0.220      -0.571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.29726450 eV

  energy  without entropy=     -462.02853109  energy(sigma->0) =     -462.16289780
 
 d Force =-0.6196348E-02[-0.217E-01, 0.933E-02]  d Energy =-0.6183095E-02-0.133E-04
 d Force =-0.1084745E+00[-0.142E+00,-0.753E-01]  d Ewald  =-0.1084687E+00-0.582E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.297265  see above
  kinetic energy EKIN   =         8.539425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.32 K)
  nose potential ES     =        -7.754473
  nose kinetic   EPS    =         0.182379
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329934 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5600
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        804.61        795.78

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.984
     LOOP+:  cpu time    6.1052: real time    6.4671


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5730: real time    1.5733
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7506: real time    1.7862

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4657053E-02  (-0.9641669E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0589083 magnetization 

  free energy =  -0.462292607374E+03  energy without entropy=  -0.462024337233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0491: real time    1.0495
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2381: real time    1.2630

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9461274E-05  (-0.9430989E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0589348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.462292616836E+03  energy without entropy=  -0.462024351536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9444: real time    0.9446
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0684: real time    1.0910

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.5421407E-07  (-0.1594072E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0589348 magnetization 

  free energy =  -0.462292616890E+03  energy without entropy=  -0.462024347998E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2279: real time    0.2295
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.45527  -632.89050  -626.66003    -0.22247    -0.83597    -2.07772
  Hartree     4.69611     3.34934     4.29483    -1.16690    -0.21874    -0.41425
  E(xc)    -439.43802  -439.46171  -439.43161    -0.00288    -0.00973    -0.00165
  Local      22.02505    26.43547    24.18116     3.02273     0.49579     0.72278
  n-local   376.68061   376.68061   376.68061     0.00000     0.00000     0.00000
  augment    17.13041    17.13041    17.13041     0.00000     0.00000     0.00000
  Kinetic   619.81792   622.43983   620.89482     0.45910     0.24495     0.02627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54531     5.77196     9.17870     2.08958    -0.32371    -1.74457
  in kB       2.68322     1.81239     2.88211     0.65613    -0.10164    -0.54779
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.22 kB
  Total+kin.     4.457       3.768       4.434       0.707      -0.240      -0.580


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.29261689 eV

  energy  without entropy=     -462.02434800  energy(sigma->0) =     -462.15848244
 
 d Force =-0.4650363E-02[-0.197E-01, 0.104E-01]  d Energy =-0.4647611E-02-0.275E-05
 d Force =-0.1031475E+00[-0.135E+00,-0.711E-01]  d Ewald  =-0.1031422E+00-0.538E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.292617  see above
  kinetic energy EKIN   =         8.291124
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.60 K)
  nose potential ES     =        -7.473261
  nose kinetic   EPS    =         0.146430
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328324 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.5651
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        805.23        795.12

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.985
     LOOP+:  cpu time    6.0476: real time    6.4181


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5202: real time    1.5206
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6960: real time    1.7338

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2306860E-02  (-0.8787123E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0589984 magnetization 

  free energy =  -0.462290309976E+03  energy without entropy=  -0.462022502594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1112
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0478: real time    1.0482
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2312: real time    1.2533

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7002805E-05  (-0.6987664E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0590327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8207
  0.8207

  free energy =  -0.462290316979E+03  energy without entropy=  -0.462022507055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1084
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8596: real time    0.8599
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9830: real time    0.9963

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4266030E-07  (-0.1130756E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0590327 magnetization 

  free energy =  -0.462290317022E+03  energy without entropy=  -0.462022509941E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.34687  -632.94349  -626.61989    -0.15610    -0.93905    -2.10813
  Hartree     4.75273     3.36221     4.31484    -1.17132    -0.23558    -0.41904
  E(xc)    -439.43899  -439.47279  -439.43918    -0.00272    -0.00997    -0.00157
  Local      21.87996    26.40190    24.15138     3.03900     0.52532     0.73831
  n-local   376.69944   376.69944   376.69944     0.00000     0.00000     0.00000
  augment    17.13116    17.13116    17.13116     0.00000     0.00000     0.00000
  Kinetic   619.79661   622.52632   620.88958     0.45946     0.24859     0.03708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56255     5.79326     9.21585     2.16833    -0.41070    -1.75335
  in kB       2.68864     1.81908     2.89377     0.68085    -0.12896    -0.55055
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.18 kB
  Total+kin.     4.422       3.713       4.404       0.725      -0.260      -0.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.29031702 eV

  energy  without entropy=     -462.02250994  energy(sigma->0) =     -462.15641348
 
 d Force =-0.2309371E-02[-0.170E-01, 0.124E-01]  d Energy =-0.2299868E-02-0.950E-05
 d Force =-0.9557504E-01[-0.127E+00,-0.645E-01]  d Ewald  =-0.9556984E-01-0.520E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.290317  see above
  kinetic energy EKIN   =         8.080178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.05 K)
  nose potential ES     =        -7.225738
  nose kinetic   EPS    =         0.108953
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326924 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5577
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        805.23        795.23

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.987
     LOOP+:  cpu time    5.9007: real time    6.2466


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5465: real time    1.5469
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7222: real time    1.7601

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.7414930E-03  (-0.8309337E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0590797 magnetization 

  free energy =  -0.462291058472E+03  energy without entropy=  -0.462023689614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0613: real time    1.0615
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6066424E-05  (-0.6048596E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0591062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320

  free energy =  -0.462291064538E+03  energy without entropy=  -0.462023700124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1096
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9182: real time    0.9184
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0364: real time    1.0568

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2359229E-07  (-0.1076473E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0591062 magnetization 

  free energy =  -0.462291064562E+03  energy without entropy=  -0.462023696843E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.25472  -632.99377  -626.57558    -0.08675    -1.03488    -2.13671
  Hartree     4.80351     3.37549     4.33494    -1.17268    -0.25092    -0.42304
  E(xc)    -439.43798  -439.48276  -439.44556    -0.00264    -0.01005    -0.00149
  Local      21.75528    26.36741    24.12020     3.04327     0.55188     0.75132
  n-local   376.71280   376.71280   376.71280     0.00000     0.00000     0.00000
  augment    17.13171    17.13171    17.13171     0.00000     0.00000     0.00000
  Kinetic   619.77684   622.61234   620.87124     0.45945     0.24645     0.04719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.57594     5.81173     9.23825     2.24065    -0.49753    -1.76274
  in kB       2.69284     1.82488     2.90081     0.70356    -0.15622    -0.55350
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.15 kB
  Total+kin.     4.392       3.667       4.376       0.743      -0.281      -0.597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.29106456 eV

  energy  without entropy=     -462.02369684  energy(sigma->0) =     -462.15738070
 
 d Force = 0.7080814E-03[-0.136E-01, 0.151E-01]  d Energy = 0.7475403E-03-0.395E-04
 d Force =-0.8617131E-01[-0.116E+00,-0.559E-01]  d Ewald  =-0.8616687E-01-0.444E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.291065  see above
  kinetic energy EKIN   =         7.909115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.73 K)
  nose potential ES     =        -7.017113
  nose kinetic   EPS    =         0.073276
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325787 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.5764
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        804.84        795.12

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.988
     LOOP+:  cpu time    6.0011: real time    6.3687


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1167
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5058: real time    1.5059
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6821: real time    1.7192

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.4191961E-02  (-0.7729389E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0591352 magnetization 

  free energy =  -0.462295256499E+03  energy without entropy=  -0.462028297660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4534964E-05  (-0.4511141E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0591593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7484
  0.7484

  free energy =  -0.462295261034E+03  energy without entropy=  -0.462028297585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1122
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8265: real time    0.8267
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9502: real time    0.9664

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3362402E-08  (-0.8008908E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0591593 magnetization 

  free energy =  -0.462295261037E+03  energy without entropy=  -0.462028301092E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.18024  -633.04067  -626.52783    -0.01487    -1.12311    -2.16349
  Hartree     4.84734     3.38801     4.35544    -1.17099    -0.26490    -0.42630
  E(xc)    -439.43562  -439.49111  -439.45041    -0.00262    -0.00997    -0.00143
  Local      21.65313    26.33372    24.08756     3.03548     0.57574     0.76221
  n-local   376.71783   376.71783   376.71783     0.00000     0.00000     0.00000
  augment    17.13207    17.13207    17.13207     0.00000     0.00000     0.00000
  Kinetic   619.75917   622.69455   620.84123     0.45910     0.23852     0.05666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58220     5.82292     9.24440     2.30611    -0.58372    -1.77235
  in kB       2.69481     1.82839     2.90274     0.72412    -0.18329    -0.55652
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.12 kB
  Total+kin.     4.367       3.629       4.352       0.760      -0.301      -0.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.29526104 eV

  energy  without entropy=     -462.02830109  energy(sigma->0) =     -462.16178106
 
 d Force = 0.4206212E-02[-0.995E-02, 0.184E-01]  d Energy = 0.4196475E-02 0.974E-05
 d Force =-0.7535050E-01[-0.105E+00,-0.457E-01]  d Ewald  =-0.7534619E-01-0.431E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.295261  see above
  kinetic energy EKIN   =         7.779592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.71 K)
  nose potential ES     =        -6.851612
  nose kinetic   EPS    =         0.042419
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324862 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.6258
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        804.92        795.62

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.990
     LOOP+:  cpu time    5.8670: real time    6.2890


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1169
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    1.5255: real time    1.5258
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7033: real time    1.7385

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.7994464E-02  (-0.7338145E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0591697 magnetization 

  free energy =  -0.462303255497E+03  energy without entropy=  -0.462036657828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0833: real time    1.0835
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2720: real time    1.2977

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3991375E-05  (-0.3971401E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0591863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.462303259489E+03  energy without entropy=  -0.462036666446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1078
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8955: real time    0.8958
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0171: real time    1.0323

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.5670699E-08  (-0.6762636E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0591863 magnetization 

  free energy =  -0.462303259483E+03  energy without entropy=  -0.462036662792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0677
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.12449  -633.08349  -626.47725     0.05911    -1.20342    -2.18851
  Hartree     4.88411     3.40109     4.37561    -1.16636    -0.27757    -0.42909
  E(xc)    -439.43272  -439.49757  -439.45345    -0.00268    -0.00972    -0.00140
  Local      21.57451    26.29952    24.05437     3.01565     0.59715     0.77161
  n-local   376.72555   376.72555   376.72555     0.00000     0.00000     0.00000
  augment    17.13223    17.13223    17.13223     0.00000     0.00000     0.00000
  Kinetic   619.74279   622.77138   620.80131     0.45866     0.22499     0.06564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59047     5.83722     9.24689     2.36438    -0.66856    -1.78176
  in kB       2.69740     1.83289     2.90352     0.74241    -0.20993    -0.55947
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.10 kB
  Total+kin.     4.350       3.602       4.335       0.776      -0.322      -0.615


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.30325948 eV

  energy  without entropy=     -462.03666279  energy(sigma->0) =     -462.16996114
 
 d Force = 0.7979000E-02[-0.602E-02, 0.220E-01]  d Energy = 0.7998446E-02-0.194E-04
 d Force =-0.6351152E-01[-0.927E-01,-0.344E-01]  d Ewald  =-0.6350820E-01-0.332E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.303259  see above
  kinetic energy EKIN   =         7.692573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.00 K)
  nose potential ES     =        -6.732432
  nose kinetic   EPS    =         0.018871
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324248 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5602
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6405.66 KBytes
  max/ min on nodes  :        804.84        796.33

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.993
     LOOP+:  cpu time    5.9876: real time    6.3470


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5173: real time    1.5175
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6927: real time    1.7295

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1190778E-01  (-0.6662563E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0591769 magnetization 

  free energy =  -0.462315167272E+03  energy without entropy=  -0.462048884768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1173: real time    1.1175
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.3049: real time    1.3238

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.5037085E-05  (-0.5004658E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0591871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.462315172309E+03  energy without entropy=  -0.462048885719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1498: real time    0.1682
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9394: real time    0.9396
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1175: real time    1.1362

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2593106E-07  (-0.9859630E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0591871 magnetization 

  free energy =  -0.462315172335E+03  energy without entropy=  -0.462048889177E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.08824  -633.12155  -626.42440     0.13480    -1.27555    -2.21181
  Hartree     4.91366     3.41366     4.39532    -1.15879    -0.28885    -0.43145
  E(xc)    -439.43020  -439.50187  -439.45450    -0.00286    -0.00932    -0.00143
  Local      21.52006    26.26612    24.02086     2.98372     0.61617     0.77988
  n-local   376.73113   376.73113   376.73113     0.00000     0.00000     0.00000
  augment    17.13219    17.13219    17.13219     0.00000     0.00000     0.00000
  Kinetic   619.72777   622.84063   620.75294     0.45829     0.20592     0.07423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59488     5.84881     9.24206     2.41515    -0.75162    -1.79058
  in kB       2.69879     1.83652     2.90200     0.75836    -0.23601    -0.56224
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.08 kB
  Total+kin.     4.340       3.586       4.324       0.791      -0.342      -0.624


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.31517233 eV

  energy  without entropy=     -462.04888918  energy(sigma->0) =     -462.18203076
 
 d Force = 0.1190893E-01[-0.200E-02, 0.258E-01]  d Energy = 0.1191285E-01-0.392E-05
 d Force =-0.5104412E-01[-0.799E-01,-0.222E-01]  d Ewald  =-0.5104144E-01-0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.315172  see above
  kinetic energy EKIN   =         7.648563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.64 K)
  nose potential ES     =        -6.661724
  nose kinetic   EPS    =         0.004416
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323918 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3783: real time    0.5680
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6406.21 KBytes
  max/ min on nodes  :        804.30        796.99

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.995
     LOOP+:  cpu time    6.0921: real time    6.4646


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5551: real time    1.5553
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7308: real time    1.7707

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1580343E-01  (-0.6790147E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591528 magnetization 

  free energy =  -0.462330975735E+03  energy without entropy=  -0.462064948175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6597923E-05  (-0.6584019E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7144
  0.7144

  free energy =  -0.462330982333E+03  energy without entropy=  -0.462064960673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8683: real time    0.8686
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9966: real time    1.0154

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.4162575E-07  (-0.9914423E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591589 magnetization 

  free energy =  -0.462330982374E+03  energy without entropy=  -0.462064956800E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.07194  -633.15414  -626.36979     0.21178    -1.33925    -2.23342
  Hartree     4.93533     3.42712     4.41431    -1.14829    -0.29884    -0.43353
  E(xc)    -439.42856  -439.50383  -439.45354    -0.00319    -0.00880    -0.00149
  Local      21.49081    26.23186    23.98736     2.93965     0.63304     0.78749
  n-local   376.72593   376.72593   376.72593     0.00000     0.00000     0.00000
  augment    17.13195    17.13195    17.13195     0.00000     0.00000     0.00000
  Kinetic   619.71362   622.90110   620.69788     0.45817     0.18149     0.08259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58565     5.84851     9.22262     2.45811    -0.83236    -1.79836
  in kB       2.69589     1.83643     2.89590     0.77185    -0.26136    -0.56469
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.08 kB
  Total+kin.     4.333       3.576       4.318       0.804      -0.363      -0.632


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.33098237 eV

  energy  without entropy=     -462.06495680  energy(sigma->0) =     -462.19796959
 
 d Force = 0.1580772E-01[ 0.188E-02, 0.297E-01]  d Energy = 0.1581004E-01-0.232E-05
 d Force =-0.3832373E-01[-0.671E-01,-0.955E-02]  d Ewald  =-0.3832156E-01-0.217E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.330982  see above
  kinetic energy EKIN   =         7.647637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.61 K)
  nose potential ES     =        -6.640574
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =      -461.323892 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3789: real time    0.5606
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6405.20 KBytes
  max/ min on nodes  :        804.69        797.70

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.997
     LOOP+:  cpu time    5.9706: real time    6.3399


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1406
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5434: real time    1.5436
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7195: real time    1.7788

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1951761E-01  (-0.6321618E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591022 magnetization 

  free energy =  -0.462350499944E+03  energy without entropy=  -0.462084677058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4614448E-05  (-0.4593207E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6692
  0.6692

  free energy =  -0.462350504558E+03  energy without entropy=  -0.462084678525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1100
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8440: real time    0.8443
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9679: real time    0.9830

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2075740E-07  (-0.7567457E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591020 magnetization 

  free energy =  -0.462350504579E+03  energy without entropy=  -0.462084681328E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.07576  -633.18054  -626.31385     0.28968    -1.39425    -2.25338
  Hartree     4.94979     3.44033     4.43230    -1.13497    -0.30754    -0.43540
  E(xc)    -439.42783  -439.50337  -439.45064    -0.00368    -0.00816    -0.00155
  Local      21.48604    26.19783    23.95420     2.88348     0.64787     0.79475
  n-local   376.71187   376.71187   376.71187     0.00000     0.00000     0.00000
  augment    17.13149    17.13149    17.13149     0.00000     0.00000     0.00000
  Kinetic   619.70046   622.95140   620.63769     0.45860     0.15180     0.09090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56458     5.83753     9.19157     2.49310    -0.91028    -1.80467
  in kB       2.68928     1.83298     2.88615     0.78283    -0.28583    -0.56666
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.60 kB
  total pressure  =      4.07 kB
  Total+kin.     4.330       3.573       4.317       0.816      -0.383      -0.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.35050458 eV

  energy  without entropy=     -462.08468133  energy(sigma->0) =     -462.21759295
 
 d Force = 0.1951722E-01[ 0.552E-02, 0.335E-01]  d Energy = 0.1952220E-01-0.498E-05
 d Force =-0.2571255E-01[-0.546E-01, 0.313E-02]  d Ewald  =-0.2571136E-01-0.119E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.350505  see above
  kinetic energy EKIN   =         7.689520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.91 K)
  nose potential ES     =        -6.669005
  nose kinetic   EPS    =         0.005815
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324175 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5591
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        804.30        797.97

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    5.9195: real time    6.2867


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1154
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4356: real time    1.4358
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6114: real time    1.6456

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.2290020E-01  (-0.6170264E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590252 magnetization 

  free energy =  -0.462373404756E+03  energy without entropy=  -0.462107724319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.1165: real time    1.1167
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3070: real time    1.3261

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.3883679E-05  (-0.3861778E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832

  free energy =  -0.462373408640E+03  energy without entropy=  -0.462107731952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9389: real time    0.9391
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0660: real time    1.0865

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2852403E-07  (-0.8506924E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590163 magnetization 

  free energy =  -0.462373408668E+03  energy without entropy=  -0.462107728353E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.09958  -633.20002  -626.25699     0.36809    -1.44033    -2.27171
  Hartree     4.95615     3.45493     4.44924    -1.11881    -0.31506    -0.43722
  E(xc)    -439.42750  -439.50065  -439.44603    -0.00435    -0.00737    -0.00157
  Local      21.50646    26.16190    23.92147     2.81518     0.66088     0.80211
  n-local   376.69186   376.69186   376.69186     0.00000     0.00000     0.00000
  augment    17.13082    17.13082    17.13082     0.00000     0.00000     0.00000
  Kinetic   619.68785   622.99113   620.57373     0.45979     0.11714     0.09947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53457     5.81849     9.15262     2.51989    -0.98475    -1.80892
  in kB       2.67985     1.82700     2.87392     0.79125    -0.30921    -0.56800
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.62 kB
  total pressure  =      4.08 kB
  Total+kin.     4.332       3.579       4.322       0.827      -0.402      -0.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.37340867 eV

  energy  without entropy=     -462.10772835  energy(sigma->0) =     -462.24056851
 
 d Force = 0.2290224E-01[ 0.875E-02, 0.371E-01]  d Energy = 0.2290409E-01-0.185E-05
 d Force =-0.1356509E-01[-0.426E-01, 0.155E-01]  d Ewald  =-0.1356457E-01-0.520E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.373409  see above
  kinetic energy EKIN   =         7.773612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.52 K)
  nose potential ES     =        -6.745982
  nose kinetic   EPS    =         0.021025
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324754 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5566
    FEWALD:  cpu time    0.0236: real time    0.0247

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        804.41        798.12

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
     LOOP+:  cpu time    5.9715: real time    6.3243


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5636: real time    1.5640
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7750

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2579665E-01  (-0.6451818E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0589134 magnetization 

  free energy =  -0.462399205294E+03  energy without entropy=  -0.462133615118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1098
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0500: real time    1.0502
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2387: real time    1.2533

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6814614E-05  (-0.6798157E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0589025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843

  free energy =  -0.462399212109E+03  energy without entropy=  -0.462133616740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8854: real time    0.8856
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0082: real time    1.0253

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5007723E-07  (-0.1039154E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0589025 magnetization 

  free energy =  -0.462399212159E+03  energy without entropy=  -0.462133620245E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3353: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.14300  -633.21181  -626.19956     0.44660    -1.47725    -2.28848
  Hartree     4.95542     3.46994     4.46496    -1.09988    -0.32132    -0.43919
  E(xc)    -439.42688  -439.49604  -439.43990    -0.00523    -0.00639    -0.00152
  Local      21.55046    26.12475    23.88937     2.73479     0.67205     0.80998
  n-local   376.67222   376.67222   376.67222     0.00000     0.00000     0.00000
  augment    17.12994    17.12994    17.12994     0.00000     0.00000     0.00000
  Kinetic   619.67606   623.01961   620.50741     0.46210     0.07769     0.10859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50272     5.79712     9.11294     2.53838    -1.05522    -1.81062
  in kB       2.66985     1.82029     2.86146     0.79705    -0.33134    -0.56853
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.09 kB
  Total+kin.     4.340       3.594       4.335       0.836      -0.421      -0.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.39921216 eV

  energy  without entropy=     -462.13362025  energy(sigma->0) =     -462.26641620
 
 d Force = 0.2578841E-01[ 0.114E-01, 0.402E-01]  d Energy = 0.2580349E-01-0.151E-04
 d Force =-0.2219635E-02[-0.317E-01, 0.273E-01]  d Ewald  =-0.2219834E-02 0.199E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.399212  see above
  kinetic energy EKIN   =         7.898905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.41 K)
  nose potential ES     =        -6.869428
  nose kinetic   EPS    =         0.044107
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325628 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3784: real time    0.5643
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        804.02        797.58

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.004
     LOOP+:  cpu time    5.9775: real time    6.3333


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5540: real time    1.5549
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7297: real time    1.7677

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2804753E-01  (-0.6197086E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0587837 magnetization 

  free energy =  -0.462427259637E+03  energy without entropy=  -0.462161702104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5155544E-05  (-0.5132536E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0587656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435

  free energy =  -0.462427264792E+03  energy without entropy=  -0.462161711270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8601: real time    0.8603
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9721: real time    1.0014

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3357036E-07  (-0.8689313E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0587656 magnetization 

  free energy =  -0.462427264826E+03  energy without entropy=  -0.462161707450E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.20535  -633.21514  -626.14188     0.52479    -1.50475    -2.30371
  Hartree     4.94671     3.48695     4.47966    -1.07826    -0.32641    -0.44129
  E(xc)    -439.42536  -439.49007  -439.43244    -0.00631    -0.00523    -0.00140
  Local      21.61819    26.08415    23.85761     2.64251     0.68162     0.81859
  n-local   376.64280   376.64280   376.64280     0.00000     0.00000     0.00000
  augment    17.12886    17.12886    17.12886     0.00000     0.00000     0.00000
  Kinetic   619.66487   623.03687   620.44038     0.46562     0.03369     0.11855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45922     5.76293     9.06350     2.54835    -1.12109    -1.80926
  in kB       2.65619     1.80956     2.84593     0.80018    -0.35202    -0.56811
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.11 kB
  Total+kin.     4.352       3.615       4.354       0.843      -0.439      -0.664


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.42726483 eV

  energy  without entropy=     -462.16170745  energy(sigma->0) =     -462.29448614
 
 d Force = 0.2802821E-01[ 0.133E-01, 0.427E-01]  d Energy = 0.2805267E-01-0.245E-04
 d Force = 0.7989146E-02[-0.221E-01, 0.381E-01]  d Ewald  = 0.7987851E-02 0.129E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.427265  see above
  kinetic energy EKIN   =         8.063917
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.54 K)
  nose potential ES     =        -7.036249
  nose kinetic   EPS    =         0.072827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326770 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3801: real time    0.5771
    FEWALD:  cpu time    0.0238: real time    0.0246

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        804.30        796.99

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    5.9399: real time    6.3226


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5348: real time    1.5350
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7113: real time    1.7493

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2943576E-01  (-0.5500186E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0586353 magnetization 

  free energy =  -0.462456700555E+03  energy without entropy=  -0.462191132050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0710: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5337621E-05  (-0.5303359E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0586161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.6474

  free energy =  -0.462456705892E+03  energy without entropy=  -0.462191132791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9713: real time    0.9715
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0941: real time    1.1099

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3559308E-07  (-0.9911566E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0586161 magnetization 

  free energy =  -0.462456705928E+03  energy without entropy=  -0.462191136152E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.28565  -633.20923  -626.08424     0.60221    -1.52258    -2.31745
  Hartree     4.93153     3.50486     4.49300    -1.05409    -0.33023    -0.44362
  E(xc)    -439.42272  -439.48325  -439.42377    -0.00761    -0.00390    -0.00121
  Local      21.70713    26.04068    23.82650     2.53848     0.68953     0.82825
  n-local   376.61858   376.61858   376.61858     0.00000     0.00000     0.00000
  augment    17.12767    17.12767    17.12767     0.00000     0.00000     0.00000
  Kinetic   619.65448   623.04312   620.37412     0.47089    -0.01456     0.12962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.41953     5.73094     9.02038     2.54987    -1.18174    -1.80441
  in kB       2.64373     1.79951     2.83239     0.80066    -0.37107    -0.56659
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.13 kB
  Total+kin.     4.372       3.646       4.382       0.850      -0.456      -0.670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.45670593 eV

  energy  without entropy=     -462.19113615  energy(sigma->0) =     -462.32392104
 
 d Force = 0.2945107E-01[ 0.144E-01, 0.445E-01]  d Energy = 0.2944110E-01 0.997E-05
 d Force = 0.1674620E-01[-0.140E-01, 0.475E-01]  d Ewald  = 0.1674402E-01 0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.456706  see above
  kinetic energy EKIN   =         8.266532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.84 K)
  nose potential ES     =        -7.242369
  nose kinetic   EPS    =         0.104435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328109 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3787: real time    0.5615
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        804.06        797.93

    ORTHCH:  cpu time    0.1016: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
     LOOP+:  cpu time    6.0508: real time    6.4178


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5635: real time    1.5638
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7395: real time    1.7779

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2988663E-01  (-0.5736375E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0584851 magnetization 

  free energy =  -0.462486592524E+03  energy without entropy=  -0.462220962765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0729: real time    1.0734
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6201777E-05  (-0.6198380E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0584582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  0.7165

  free energy =  -0.462486598726E+03  energy without entropy=  -0.462220972282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1151
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8903: real time    0.8906
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0047: real time    1.0344

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6835717E-07  (-0.9522267E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0584582 magnetization 

  free energy =  -0.462486598794E+03  energy without entropy=  -0.462220969120E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.38263  -633.19328  -626.02694     0.67836    -1.53051    -2.32978
  Hartree     4.90901     3.52559     4.50526    -1.02735    -0.33291    -0.44628
  E(xc)    -439.41906  -439.47597  -439.41405    -0.00914    -0.00241    -0.00101
  Local      21.81704    25.99141    23.79564     2.42281     0.69614     0.83932
  n-local   376.59540   376.59540   376.59540     0.00000     0.00000     0.00000
  augment    17.12641    17.12641    17.12641     0.00000     0.00000     0.00000
  Kinetic   619.64441   623.03922   620.31025     0.47810    -0.06675     0.14203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37908     5.69729     8.98048     2.54279    -1.23644    -1.79571
  in kB       2.63103     1.78894     2.81986     0.79843    -0.38824    -0.56385
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.17 kB
  Total+kin.     4.398       3.685       4.420       0.854      -0.472      -0.676


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.48659879 eV

  energy  without entropy=     -462.22096912  energy(sigma->0) =     -462.35378396
 
 d Force = 0.2989726E-01[ 0.144E-01, 0.454E-01]  d Energy = 0.2989287E-01 0.440E-05
 d Force = 0.2373758E-01[-0.792E-02, 0.554E-01]  d Ewald  = 0.2373423E-01 0.336E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.486599  see above
  kinetic energy EKIN   =         8.503851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.21 K)
  nose potential ES     =        -7.482786
  nose kinetic   EPS    =         0.135882
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329651 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3795: real time    0.5632
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        803.67        798.44

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
     LOOP+:  cpu time    5.9859: real time    6.3635


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5404: real time    1.5407
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7159: real time    1.7542

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2930830E-01  (-0.5684743E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0583255 magnetization 

  free energy =  -0.462515907028E+03  energy without entropy=  -0.462250184868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0839: real time    1.0842
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2716: real time    1.2920

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4528619E-05  (-0.4490610E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0582931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.6085

  free energy =  -0.462515911556E+03  energy without entropy=  -0.462250183757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8670: real time    0.8672
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    1.0080

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2079605E-07  (-0.8804621E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0582931 magnetization 

  free energy =  -0.462515911577E+03  energy without entropy=  -0.462250187899E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.49471  -633.16654  -625.97027     0.75272    -1.52826    -2.34075
  Hartree     4.88107     3.54809     4.51602    -0.99829    -0.33443    -0.44931
  E(xc)    -439.41460  -439.46837  -439.40357    -0.01089    -0.00078    -0.00086
  Local      21.94447    25.93655    23.76540     2.29595     0.70151     0.85208
  n-local   376.56134   376.56134   376.56134     0.00000     0.00000     0.00000
  augment    17.12510    17.12510    17.12510     0.00000     0.00000     0.00000
  Kinetic   619.63504   623.02594   620.25006     0.48785    -0.12253     0.15603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32623     5.65062     8.93260     2.52735    -1.28448    -1.78282
  in kB       2.61443     1.77429     2.80483     0.79359    -0.40333    -0.55980
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.21 kB
  Total+kin.     4.426       3.729       4.461       0.858      -0.487      -0.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.51591158 eV

  energy  without entropy=     -462.25018790  energy(sigma->0) =     -462.38304974
 
 d Force = 0.2932185E-01[ 0.133E-01, 0.453E-01]  d Energy = 0.2931278E-01 0.906E-05
 d Force = 0.2867570E-01[-0.397E-02, 0.613E-01]  d Ewald  = 0.2867145E-01 0.425E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.515912  see above
  kinetic energy EKIN   =         8.772120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.55 K)
  nose potential ES     =        -7.751637
  nose kinetic   EPS    =         0.164076
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331353 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.5630
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        802.93        798.36

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
     LOOP+:  cpu time    5.9622: real time    6.3322


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5267: real time    1.5269
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7024: real time    1.7401

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2758434E-01  (-0.5972892E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0581597 magnetization 

  free energy =  -0.462543495900E+03  energy without entropy=  -0.462277649279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1110
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2641

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6404374E-05  (-0.6400163E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0581213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717

  free energy =  -0.462543502304E+03  energy without entropy=  -0.462277658614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1079
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0282: real time    1.0284
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.1493: real time    1.1668

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7782955E-07  (-0.1190941E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0581213 magnetization 

  free energy =  -0.462543502382E+03  energy without entropy=  -0.462277655004E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.61997  -633.12827  -625.91454     0.82472    -1.51559    -2.35046
  Hartree     4.84679     3.57425     4.52586    -0.96695    -0.33480    -0.45277
  E(xc)    -439.40920  -439.46050  -439.39284    -0.01280     0.00095    -0.00080
  Local      22.08878    25.87290    23.73525     2.15834     0.70578     0.86682
  n-local   376.53164   376.53164   376.53164     0.00000     0.00000     0.00000
  augment    17.12374    17.12374    17.12374     0.00000     0.00000     0.00000
  Kinetic   619.62583   623.00514   620.19459     0.50026    -0.18139     0.17187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.27611     5.60740     8.89221     2.50356    -1.32504    -1.76534
  in kB       2.59869     1.76072     2.79215     0.78612    -0.41606    -0.55432
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.25 kB
  Total+kin.     4.460       3.781       4.511       0.860      -0.500      -0.685


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.54350238 eV

  energy  without entropy=     -462.27765500  energy(sigma->0) =     -462.41057869
 
 d Force = 0.2758145E-01[ 0.110E-01, 0.441E-01]  d Energy = 0.2759080E-01-0.936E-05
 d Force = 0.3128199E-01[-0.247E-02, 0.650E-01]  d Ewald  = 0.3127669E-01 0.529E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.543502  see above
  kinetic energy EKIN   =         9.066441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.69 K)
  nose potential ES     =        -8.042300
  nose kinetic   EPS    =         0.186164
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333198 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3790: real time    0.5636
    FEWALD:  cpu time    0.0244: real time    0.0245

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        802.97        797.89

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.014
     LOOP+:  cpu time    6.0789: real time    6.4555


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5980: real time    1.5982
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7736: real time    1.8114

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2454011E-01  (-0.6816973E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0579892 magnetization 

  free energy =  -0.462568042410E+03  energy without entropy=  -0.462302059253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1113
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2658

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7401591E-05  (-0.7377284E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0579576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  0.6721

  free energy =  -0.462568049811E+03  energy without entropy=  -0.462302061659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8899: real time    0.8902
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0134: real time    1.0290

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6706159E-07  (-0.1172790E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0579576 magnetization 

  free energy =  -0.462568049878E+03  energy without entropy=  -0.462302065835E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.75619  -633.07786  -625.86007     0.89375    -1.49229    -2.35898
  Hartree     4.80849     3.60284     4.53429    -0.93358    -0.33384    -0.45676
  E(xc)    -439.40243  -439.45246  -439.38252    -0.01485     0.00275    -0.00085
  Local      22.24546    25.80070    23.70583     2.01059     0.70878     0.88391
  n-local   376.50205   376.50205   376.50205     0.00000     0.00000     0.00000
  augment    17.12246    17.12246    17.12246     0.00000     0.00000     0.00000
  Kinetic   619.61757   622.97823   620.14481     0.51584    -0.24278     0.18976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22592     5.56447     8.85535     2.47174    -1.35738    -1.74293
  in kB       2.58294     1.74724     2.78058     0.77613    -0.42622    -0.54728
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.30 kB
  Total+kin.     4.497       3.839       4.567       0.861      -0.512      -0.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.56804988 eV

  energy  without entropy=     -462.30206584  energy(sigma->0) =     -462.43505786
 
 d Force = 0.2454236E-01[ 0.743E-02, 0.417E-01]  d Energy = 0.2454750E-01-0.514E-05
 d Force = 0.3133115E-01[-0.361E-02, 0.663E-01]  d Ewald  = 0.3132533E-01 0.582E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0107

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.568050  see above
  kinetic energy EKIN   =         9.380622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.45 K)
  nose potential ES     =        -8.347509
  nose kinetic   EPS    =         0.199816
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335121 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3800: real time    0.5716
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.89        798.44

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.015
     LOOP+:  cpu time    6.0224: real time    6.3961


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4953: real time    1.4955
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6712: real time    1.7086

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.2020536E-01  (-0.6392980E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0578540 magnetization 

  free energy =  -0.462588255174E+03  energy without entropy=  -0.462322128100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1064
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0839: real time    1.0841
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2725: real time    1.2851

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5226583E-05  (-0.5193792E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0578106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  0.5967

  free energy =  -0.462588260401E+03  energy without entropy=  -0.462322139960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1153
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8500: real time    0.8502
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9745: real time    0.9928

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2083107E-07  (-0.1025570E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0578106 magnetization 

  free energy =  -0.462588260422E+03  energy without entropy=  -0.462322134693E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.90078  -633.01475  -625.80722     0.95918    -1.45816    -2.36638
  Hartree     4.76520     3.63589     4.54208    -0.89833    -0.33170    -0.46125
  E(xc)    -439.39385  -439.44470  -439.37337    -0.01701     0.00462    -0.00098
  Local      22.41331    25.71667    23.67649     1.85350     0.71079     0.90350
  n-local   376.48261   376.48261   376.48261     0.00000     0.00000     0.00000
  augment    17.12130    17.12130    17.12130     0.00000     0.00000     0.00000
  Kinetic   619.61001   622.94767   620.10163     0.53450    -0.30617     0.20976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18630     5.53320     8.83203     2.43185    -1.38061    -1.71535
  in kB       2.57049     1.73742     2.77325     0.76360    -0.43351    -0.53862
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.36 kB
  Total+kin.     4.540       3.905       4.631       0.860      -0.522      -0.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.58826042 eV

  energy  without entropy=     -462.32213469  energy(sigma->0) =     -462.45519756
 
 d Force = 0.2020068E-01[ 0.252E-02, 0.379E-01]  d Energy = 0.2021054E-01-0.986E-05
 d Force = 0.2865029E-01[-0.753E-02, 0.648E-01]  d Ewald  = 0.2864384E-01 0.645E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.588260  see above
  kinetic energy EKIN   =         9.707187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.60 K)
  nose potential ES     =        -8.659509
  nose kinetic   EPS    =         0.203492
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337089 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3786: real time    0.5572
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        803.12        798.05

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.015
     LOOP+:  cpu time    5.8963: real time    6.2446


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5923: real time    1.5926
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7680: real time    1.8080

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1451569E-01  (-0.7144690E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0577271 magnetization 

  free energy =  -0.462602776086E+03  energy without entropy=  -0.462336524508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2830

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8394108E-05  (-0.8363561E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0576809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614

  free energy =  -0.462602784481E+03  energy without entropy=  -0.462336528147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0763: real time    1.0765
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1999: real time    1.2165

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6607934E-07  (-0.1449448E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0576809 magnetization 

  free energy =  -0.462602784547E+03  energy without entropy=  -0.462336532601E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.05086  -632.93861  -625.75639     1.02032    -1.41309    -2.37274
  Hartree     4.71968     3.67227     4.54851    -0.86145    -0.32819    -0.46628
  E(xc)    -439.38365  -439.43791  -439.36606    -0.01931     0.00657    -0.00115
  Local      22.58687    25.62096    23.64824     1.68801     0.71163     0.92578
  n-local   376.46256   376.46256   376.46256     0.00000     0.00000     0.00000
  augment    17.12030    17.12030    17.12030     0.00000     0.00000     0.00000
  Kinetic   619.60410   622.91526   620.06542     0.55691    -0.37084     0.23193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.14750     5.50333     8.81109     2.38447    -1.39393    -1.68245
  in kB       2.55831     1.72804     2.76668     0.74872    -0.43769    -0.52829
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.42 kB
  Total+kin.     4.584       3.974       4.698       0.858      -0.530      -0.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.60278455 eV

  energy  without entropy=     -462.33653260  energy(sigma->0) =     -462.46965857
 
 d Force = 0.1450627E-01[-0.379E-02, 0.328E-01]  d Energy = 0.1452412E-01-0.179E-04
 d Force = 0.2311874E-01[-0.143E-01, 0.606E-01]  d Ewald  = 0.2311183E-01 0.690E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.602785  see above
  kinetic energy EKIN   =        10.037315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.85 K)
  nose potential ES     =        -8.970239
  nose kinetic   EPS    =         0.196653
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339056 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.5442
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        803.63        797.62

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.016
     LOOP+:  cpu time    6.2257: real time    6.5591


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1171
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5822: real time    1.5825
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7577: real time    1.7948

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.7481019E-02  (-0.7836600E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0576201 magnetization 

  free energy =  -0.462610265500E+03  energy without entropy=  -0.462343912444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8079060E-05  (-0.8076151E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  0.7547

  free energy =  -0.462610273579E+03  energy without entropy=  -0.462343926614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9841: real time    0.9843
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1089: real time    1.1224

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8163079E-07  (-0.1227020E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575743 magnetization 

  free energy =  -0.462610273661E+03  energy without entropy=  -0.462343922066E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0657
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.20328  -632.84927  -625.70804     1.07645    -1.35703    -2.37811
  Hartree     4.67098     3.71377     4.55457    -0.82323    -0.32363    -0.47184
  E(xc)    -439.37269  -439.43278  -439.36103    -0.02178     0.00859    -0.00132
  Local      22.76466    25.51065    23.62015     1.51535     0.71174     0.95093
  n-local   376.44538   376.44538   376.44538     0.00000     0.00000     0.00000
  augment    17.11949    17.11949    17.11949     0.00000     0.00000     0.00000
  Kinetic   619.59922   622.88396   620.03698     0.58280    -0.43622     0.25614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11226     5.47971     8.79601     2.32958    -1.39655    -1.64421
  in kB       2.54725     1.72063     2.76194     0.73149    -0.43852    -0.51628
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.48 kB
  Total+kin.     4.628       4.045       4.766       0.855      -0.535      -0.685


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.61027366 eV

  energy  without entropy=     -462.34392207  energy(sigma->0) =     -462.47709786
 
 d Force = 0.7466012E-02[-0.114E-01, 0.263E-01]  d Energy = 0.7489114E-02-0.231E-04
 d Force = 0.1472232E-01[-0.240E-01, 0.534E-01]  d Ewald  = 0.1471532E-01 0.699E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.610274  see above
  kinetic energy EKIN   =        10.360989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.91 K)
  nose potential ES     =        -9.271555
  nose kinetic   EPS    =         0.179873
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340967 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3787: real time    0.5974
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        803.12        797.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.015
     LOOP+:  cpu time    6.1063: real time    6.4965


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5521: real time    1.5524
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7276: real time    1.7644

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.8652879E-03  (-0.7670186E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575430 magnetization 

  free energy =  -0.462609408291E+03  energy without entropy=  -0.462343008062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0830: real time    1.0832
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2734: real time    1.2944

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7946772E-05  (-0.7896080E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5929
  0.5929

  free energy =  -0.462609416238E+03  energy without entropy=  -0.462343010374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1023
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9221: real time    0.9227
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0536

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5082347E-07  (-0.1560088E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575007 magnetization 

  free energy =  -0.462609416289E+03  energy without entropy=  -0.462343015996E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.35465  -632.74681  -625.66264     1.12688    -1.29005    -2.38255
  Hartree     4.62231     3.75911     4.55934    -0.78408    -0.31781    -0.47791
  E(xc)    -439.36240  -439.42973  -439.35843    -0.02448     0.01063    -0.00146
  Local      22.94055    25.38622    23.59346     1.33690     0.71090     0.97900
  n-local   376.43577   376.43577   376.43577     0.00000     0.00000     0.00000
  augment    17.11893    17.11893    17.11893     0.00000     0.00000     0.00000
  Kinetic   619.59644   622.85585   620.01660     0.61260    -0.50155     0.28231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08546     5.46784     8.79153     2.26782    -1.38788    -1.60060
  in kB       2.53883     1.71690     2.76054     0.71209    -0.43579    -0.50259
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.54 kB
  Total+kin.     4.672       4.118       4.835       0.850      -0.538      -0.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.60941629 eV

  energy  without entropy=     -462.34301600  energy(sigma->0) =     -462.47621614
 
 d Force =-0.8645260E-03[-0.203E-01, 0.186E-01]  d Energy =-0.8573719E-03-0.715E-05
 d Force = 0.3524663E-02[-0.364E-01, 0.435E-01]  d Ewald  = 0.3517428E-02 0.724E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.609416  see above
  kinetic energy EKIN   =        10.667310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.43 K)
  nose potential ES     =        -9.555473
  nose kinetic   EPS    =         0.154840
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342739 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3740: real time    0.5572
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        802.58        797.54

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.015
     LOOP+:  cpu time    6.0237: real time    6.3779


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1212
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.5696: real time    1.5699
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7453: real time    1.7857

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1028292E-01  (-0.8156270E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575011 magnetization 

  free energy =  -0.462599133322E+03  energy without entropy=  -0.462332745521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0689: real time    1.0691
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9088661E-05  (-0.9090275E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  0.7304

  free energy =  -0.462599142411E+03  energy without entropy=  -0.462332758624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9621: real time    0.9625
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0869: real time    1.1027

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9679752E-07  (-0.1563904E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574584 magnetization 

  free energy =  -0.462599142508E+03  energy without entropy=  -0.462332754233E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.50148  -632.63160  -625.62073     1.17087    -1.21232    -2.38607
  Hartree     4.57234     3.80994     4.56389    -0.74423    -0.31071    -0.48436
  E(xc)    -439.35397  -439.42889  -439.35817    -0.02735     0.01269    -0.00154
  Local      23.11331    25.24513    23.56732     1.15427     0.70918     1.00992
  n-local   376.43549   376.43549   376.43549     0.00000     0.00000     0.00000
  augment    17.11860    17.11860    17.11860     0.00000     0.00000     0.00000
  Kinetic   619.59504   622.83393   620.00453     0.64573    -0.56617     0.31003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06786     5.47111     8.79945     2.19930    -1.36733    -1.55202
  in kB       2.53330     1.71793     2.76302     0.69058    -0.42934    -0.48733
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.60 kB
  Total+kin.     4.714       4.191       4.904       0.843      -0.538      -0.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.59914251 eV

  energy  without entropy=     -462.33275423  energy(sigma->0) =     -462.46594837
 
 d Force =-0.1028837E-01[-0.302E-01, 0.961E-02]  d Energy =-0.1027378E-01-0.146E-04
 d Force =-0.1028423E-01[-0.513E-01, 0.308E-01]  d Ewald  =-0.1029126E-01 0.703E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.599143  see above
  kinetic energy EKIN   =        10.945044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.06 K)
  nose potential ES     =        -9.814437
  nose kinetic   EPS    =         0.124200
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344335 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3736: real time    0.5506
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.73        797.54

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time    6.0765: real time    6.4373


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5538: real time    1.5541
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7300: real time    1.7692

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2061729E-01  (-0.8793168E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574851 magnetization 

  free energy =  -0.462578525122E+03  energy without entropy=  -0.462312235868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7493926E-05  (-0.7455171E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6257
  0.6257

  free energy =  -0.462578532616E+03  energy without entropy=  -0.462312235561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0098: real time    1.0100
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1339: real time    1.1512

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3365085E-07  (-0.1368009E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574510 magnetization 

  free energy =  -0.462578532649E+03  energy without entropy=  -0.462312241107E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2957: real time    0.2958
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.64020  -632.50433  -625.58286     1.20775    -1.12415    -2.38865
  Hartree     4.52475     3.86477     4.56722    -0.70409    -0.30237    -0.49118
  E(xc)    -439.34791  -439.42995  -439.35999    -0.03035     0.01477    -0.00156
  Local      23.27618    25.08851    23.54330     0.96909     0.70654     1.04366
  n-local   376.43715   376.43715   376.43715     0.00000     0.00000     0.00000
  augment    17.11857    17.11857    17.11857     0.00000     0.00000     0.00000
  Kinetic   619.59634   622.82024   620.00027     0.68230    -0.62937     0.33908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05338     5.48346     8.81216     2.12469    -1.33459    -1.49865
  in kB       2.52876     1.72180     2.76702     0.66715    -0.41906    -0.47057
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      4.66 kB
  Total+kin.     4.750       4.259       4.966       0.835      -0.535      -0.667


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.57853265 eV

  energy  without entropy=     -462.31224111  energy(sigma->0) =     -462.44538688
 
 d Force =-0.2062691E-01[-0.410E-01,-0.271E-03]  d Energy =-0.2060986E-01-0.171E-04
 d Force =-0.2639853E-01[-0.684E-01, 0.156E-01]  d Ewald  =-0.2640491E-01 0.638E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1937


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.578533  see above
  kinetic energy EKIN   =        11.183183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.46 K)
  nose potential ES     =       -10.041600
  nose kinetic   EPS    =         0.091265
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345685 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3790: real time    0.5599
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        803.01        798.16

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time    6.1401: real time    6.4974


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5321: real time    1.5324
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7080: real time    1.7461

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3170021E-01  (-0.9063625E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575218 magnetization 

  free energy =  -0.462546832404E+03  energy without entropy=  -0.462280727998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0692: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2465: real time    1.2762

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7374530E-05  (-0.7334563E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.6640

  free energy =  -0.462546839779E+03  energy without entropy=  -0.462280741640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9200: real time    0.9201
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0460: real time    1.0636

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3963760E-07  (-0.1384576E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574926 magnetization 

  free energy =  -0.462546839819E+03  energy without entropy=  -0.462280735801E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.76738  -632.36604  -625.54959     1.23685    -1.02604    -2.39022
  Hartree     4.47834     3.92488     4.57044    -0.66413    -0.29283    -0.49824
  E(xc)    -439.34423  -439.43253  -439.36362    -0.03342     0.01687    -0.00151
  Local      23.42783    24.91484    23.52067     0.78354     0.70307     1.08003
  n-local   376.45720   376.45720   376.45720     0.00000     0.00000     0.00000
  augment    17.11890    17.11890    17.11890     0.00000     0.00000     0.00000
  Kinetic   619.60003   622.81738   620.00377     0.72150    -0.69051     0.36888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05921     5.52314     8.84628     2.04434    -1.28944    -1.44106
  in kB       2.53059     1.73426     2.77773     0.64192    -0.40488    -0.45249
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      4.71 kB
  Total+kin.     4.784       4.326       5.026       0.824      -0.530      -0.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.54683982 eV

  energy  without entropy=     -462.28073580  energy(sigma->0) =     -462.41378781
 
 d Force =-0.3170723E-01[-0.524E-01,-0.110E-01]  d Energy =-0.3169283E-01-0.144E-04
 d Force =-0.4438091E-01[-0.872E-01,-0.152E-02]  d Ewald  =-0.4438608E-01 0.516E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.546840  see above
  kinetic energy EKIN   =        11.371609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.31 K)
  nose potential ES     =       -10.231093
  nose kinetic   EPS    =         0.059601
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346722 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3749: real time    0.5544
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        802.97        798.28

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time    5.9748: real time    6.3492


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1220
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5464: real time    1.5467
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7226: real time    1.7633

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.4312501E-01  (-0.1006114E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0576070 magnetization 

  free energy =  -0.462503714768E+03  energy without entropy=  -0.462237905255E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0689: real time    1.0692
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2842

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8989159E-05  (-0.8955794E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.462503723757E+03  energy without entropy=  -0.462237905684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8980: real time    0.8982
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0231: real time    1.0398

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4814547E-07  (-0.1638263E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0575815 magnetization 

  free energy =  -0.462503723805E+03  energy without entropy=  -0.462237911674E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87974  -632.21806  -625.52151     1.25761    -0.91860    -2.39066
  Hartree     4.43603     3.98895     4.57254    -0.62471    -0.28217    -0.50540
  E(xc)    -439.34313  -439.43635  -439.36883    -0.03659     0.01901    -0.00138
  Local      23.56264    24.72578    23.50109     0.59952     0.69873     1.11871
  n-local   376.48128   376.48128   376.48128     0.00000     0.00000     0.00000
  augment    17.11959    17.11959    17.11959     0.00000     0.00000     0.00000
  Kinetic   619.60703   622.82661   620.01424     0.76315    -0.74898     0.39901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07220     5.57630     8.88691     1.95898    -1.23202    -1.37971
  in kB       2.53467     1.75096     2.79048     0.61512    -0.38685    -0.43323
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.40 kB
  total pressure  =      4.76 kB
  Total+kin.     4.810       4.384       5.076       0.812      -0.521      -0.643


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.50372381 eV

  energy  without entropy=     -462.23791167  energy(sigma->0) =     -462.37081774
 
 d Force =-0.4314461E-01[-0.640E-01,-0.223E-01]  d Energy =-0.4311601E-01-0.286E-04
 d Force =-0.6368852E-01[-0.107E+00,-0.202E-01]  d Ewald  =-0.6369290E-01 0.438E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1957


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.503724  see above
  kinetic energy EKIN   =        11.502020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.36 K)
  nose potential ES     =       -10.378270
  nose kinetic   EPS    =         0.032562
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347412 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3741: real time    0.5636
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        803.05        798.79

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time    5.9677: real time    6.3529


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5245: real time    1.5247
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7003: real time    1.7390

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.5463435E-01  (-0.1047941E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0577390 magnetization 

  free energy =  -0.462449089411E+03  energy without entropy=  -0.462183670643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0724: real time    1.0727
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2834

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6343844E-05  (-0.6320198E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0577176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.462449095755E+03  energy without entropy=  -0.462183680972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9742: real time    0.9744
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0890: real time    1.1172

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2920115E-07  (-0.1193297E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0577176 magnetization 

  free energy =  -0.462449095784E+03  energy without entropy=  -0.462183676230E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.97437  -632.06208  -625.49917     1.26954    -0.80264    -2.38977
  Hartree     4.39692     4.05757     4.57448    -0.58620    -0.27050    -0.51236
  E(xc)    -439.34524  -439.44146  -439.37539    -0.03984     0.02115    -0.00119
  Local      23.67941    24.52132    23.48399     0.41932     0.69360     1.15918
  n-local   376.51163   376.51163   376.51163     0.00000     0.00000     0.00000
  augment    17.12067    17.12067    17.12067     0.00000     0.00000     0.00000
  Kinetic   619.61702   622.84947   620.03147     0.80610    -0.80443     0.42875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09455     5.64562     8.93619     1.86892    -1.16282    -1.31540
  in kB       2.54168     1.77272     2.80596     0.58684    -0.36512    -0.41303
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.42 kB
  total pressure  =      4.79 kB
  Total+kin.     4.828       4.433       5.116       0.796      -0.509      -0.628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.44909578 eV

  energy  without entropy=     -462.18367623  energy(sigma->0) =     -462.31638601
 
 d Force =-0.5463165E-01[-0.757E-01,-0.336E-01]  d Energy =-0.5462802E-01-0.363E-05
 d Force =-0.8369042E-01[-0.128E+00,-0.398E-01]  d Ewald  =-0.8369302E-01 0.260E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.449096  see above
  kinetic energy EKIN   =        11.568515
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.43 K)
  nose potential ES     =       -10.479920
  nose kinetic   EPS    =         0.012821
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347680 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5492
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        802.54        798.55

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time    6.0426: real time    6.3964


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5190: real time    1.5192
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6945: real time    1.7317

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.6594176E-01  (-0.1120129E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0579132 magnetization 

  free energy =  -0.462383153993E+03  energy without entropy=  -0.462118229062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2740

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6423959E-05  (-0.6364812E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0579026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  0.6323

  free energy =  -0.462383160417E+03  energy without entropy=  -0.462118227596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1921: real time    0.2346
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9667: real time    0.9669
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1870: real time    1.2292

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.6383743E-08  (-0.1406921E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0579026 magnetization 

  free energy =  -0.462383160423E+03  energy without entropy=  -0.462118233297E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.04881  -631.90004  -625.48307     1.27227    -0.67909    -2.38730
  Hartree     4.36347     4.12937     4.57522    -0.54899    -0.25772    -0.51896
  E(xc)    -439.35141  -439.44794  -439.38314    -0.04313     0.02322    -0.00100
  Local      23.77388    24.30397    23.47087     0.24496     0.68747     1.20090
  n-local   376.55544   376.55544   376.55544     0.00000     0.00000     0.00000
  augment    17.12215    17.12215    17.12215     0.00000     0.00000     0.00000
  Kinetic   619.63038   622.88630   620.05500     0.84988    -0.85654     0.45762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.13361     5.73775     9.00099     1.77499    -1.08266    -1.24874
  in kB       2.55395     1.80165     2.82631     0.55735    -0.33996    -0.39210
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.43 kB
  total pressure  =      4.82 kB
  Total+kin.     4.839       4.474       5.147       0.778      -0.494      -0.611


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.38316042 eV

  energy  without entropy=     -462.11823330  energy(sigma->0) =     -462.25069686
 
 d Force =-0.6590424E-01[-0.870E-01,-0.448E-01]  d Energy =-0.6593536E-01 0.311E-04
 d Force =-0.1037036E+00[-0.148E+00,-0.597E-01]  d Ewald  =-0.1037046E+00 0.108E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.383160  see above
  kinetic energy EKIN   =        11.568059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.41 K)
  nose potential ES     =       -10.534403
  nose kinetic   EPS    =         0.002009
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347495 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3806: real time    0.5564
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        802.03        798.24

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time    6.1255: real time    6.5180


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5502: real time    1.5505
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7260: real time    1.7622

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7661083E-01  (-0.1241195E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0581358 magnetization 

  free energy =  -0.462306549591E+03  energy without entropy=  -0.462042197856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1174
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0617: real time    1.0619
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2531: real time    1.2723

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9529380E-05  (-0.9505677E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0581314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482

  free energy =  -0.462306559120E+03  energy without entropy=  -0.462042214191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9858: real time    0.9860
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1121: real time    1.1299

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7497374E-07  (-0.1713297E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0581314 magnetization 

  free energy =  -0.462306559195E+03  energy without entropy=  -0.462042208627E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.10116  -631.73411  -625.47362     1.26554    -0.54903    -2.38296
  Hartree     4.33467     4.20460     4.57568    -0.51341    -0.24400    -0.52495
  E(xc)    -439.36217  -439.45588  -439.39214    -0.04629     0.02513    -0.00080
  Local      23.84595    24.07490    23.46109     0.07854     0.68041     1.24315
  n-local   376.60380   376.60380   376.60380     0.00000     0.00000     0.00000
  augment    17.12401    17.12401    17.12401     0.00000     0.00000     0.00000
  Kinetic   619.64646   622.93720   620.08474     0.89339    -0.90506     0.48499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18006     5.84303     9.07207     1.67777    -0.99255    -1.18056
  in kB       2.56853     1.83471     2.84862     0.52682    -0.31166    -0.37069
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.42 kB
  total pressure  =      4.84 kB
  Total+kin.     4.841       4.503       5.165       0.757      -0.475      -0.592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.30655919 eV

  energy  without entropy=     -462.04220863  energy(sigma->0) =     -462.17438391
 
 d Force =-0.7660872E-01[-0.976E-01,-0.556E-01]  d Energy =-0.7660123E-01-0.749E-05
 d Force =-0.1230261E+00[-0.167E+00,-0.792E-01]  d Ewald  =-0.1230255E+00-0.619E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.306559  see above
  kinetic energy EKIN   =        11.500853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.33 K)
  nose potential ES     =       -10.541731
  nose kinetic   EPS    =         0.000500
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346937 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5594
    FEWALD:  cpu time    0.0238: real time    0.0247

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        802.15        798.36

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time    6.0814: real time    6.4336


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5922: real time    1.5924
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.7679: real time    1.8123

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.8631057E-01  (-0.1273644E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0583912 magnetization 

  free energy =  -0.462220248545E+03  energy without entropy=  -0.461956547855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1079
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0710: real time    1.0711
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2688

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7967277E-05  (-0.7932357E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0583980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  0.6302

  free energy =  -0.462220256512E+03  energy without entropy=  -0.461956548811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1136
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0403: real time    1.0405
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1657: real time    1.1829

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2201932E-07  (-0.1463920E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0583980 magnetization 

  free energy =  -0.462220256534E+03  energy without entropy=  -0.461956553945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.13019  -631.56658  -625.47117     1.24925    -0.41363    -2.37636
  Hartree     4.31255     4.28159     4.57458    -0.47975    -0.22950    -0.53024
  E(xc)    -439.37722  -439.46533  -439.40257    -0.04923     0.02682    -0.00058
  Local      23.89266    23.83768    23.45639    -0.07830     0.67243     1.28526
  n-local   376.66378   376.66378   376.66378     0.00000     0.00000     0.00000
  augment    17.12621    17.12621    17.12621     0.00000     0.00000     0.00000
  Kinetic   619.66533   623.00125   620.11994     0.93624    -0.94982     0.51065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.24161     5.96711     9.15566     1.57822    -0.89370    -1.11127
  in kB       2.58786     1.87367     2.87487     0.49556    -0.28062    -0.34894
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.40 kB
  total pressure  =      4.84 kB
  Total+kin.     4.836       4.522       5.172       0.734      -0.454      -0.571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.22025653 eV

  energy  without entropy=     -461.95655395  energy(sigma->0) =     -462.08840524
 
 d Force =-0.8631948E-01[-0.107E+00,-0.656E-01]  d Energy =-0.8630266E-01-0.168E-04
 d Force =-0.1409550E+00[-0.184E+00,-0.975E-01]  d Ewald  =-0.1409525E+00-0.256E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.220257  see above
  kinetic energy EKIN   =        11.370415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  353.27 K)
  nose potential ES     =       -10.503561
  nose kinetic   EPS    =         0.007399
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346003 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5397
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        802.30        798.98

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    6.1736: real time    6.5162


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4389: real time    1.4390
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6140: real time    1.6507

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.9476477E-01  (-0.1143987E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0586853 magnetization 

  free energy =  -0.462125491740E+03  energy without entropy=  -0.461862486387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4873382E-05  (-0.4858602E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0587026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.6436

  free energy =  -0.462125496613E+03  energy without entropy=  -0.461862496441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8540: real time    0.8545
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9837: real time    0.9988

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4015419E-08  (-0.9514109E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0587026 magnetization 

  free energy =  -0.462125496617E+03  energy without entropy=  -0.461862491430E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3333: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.13530  -631.39984  -625.47592     1.22341    -0.27412    -2.36710
  Hartree     4.29563     4.36044     4.57296    -0.44834    -0.21424    -0.53452
  E(xc)    -439.39540  -439.47638  -439.41457    -0.05193     0.02832    -0.00034
  Local      23.91530    23.59438    23.45592    -0.22366     0.66334     1.32622
  n-local   376.73143   376.73143   376.73143     0.00000     0.00000     0.00000
  augment    17.12871    17.12871    17.12871     0.00000     0.00000     0.00000
  Kinetic   619.68638   623.07736   620.16059     0.97744    -0.99080     0.53421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31525     6.10460     9.24762     1.47693    -0.78750    -1.04153
  in kB       2.61098     1.91684     2.90375     0.46375    -0.24727    -0.32704
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      4.84 kB
  Total+kin.     4.824       4.531       5.169       0.708      -0.430      -0.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.12549662 eV

  energy  without entropy=     -461.86249143  energy(sigma->0) =     -461.99399402
 
 d Force =-0.9477162E-01[-0.115E+00,-0.743E-01]  d Energy =-0.9475992E-01-0.117E-04
 d Force =-0.1568747E+00[-0.200E+00,-0.114E+00]  d Ewald  =-0.1568707E+00-0.399E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.125497  see above
  kinetic energy EKIN   =        11.183148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.45 K)
  nose potential ES     =       -10.423106
  nose kinetic   EPS    =         0.020730
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344725 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5471
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        801.91        798.52

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time    5.8287: real time    6.1856


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5311: real time    1.5313
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7070: real time    1.7434

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1017527E+00  (-0.1056505E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0590188 magnetization 

  free energy =  -0.462023743888E+03  energy without entropy=  -0.461761471844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0833: real time    1.0835
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2742: real time    1.2910

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6551145E-05  (-0.6507584E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0590467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.462023750439E+03  energy without entropy=  -0.461761470375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8717: real time    0.8719
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9846: real time    1.0147

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6766641E-09  (-0.1263112E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0590467 magnetization 

  free energy =  -0.462023750440E+03  energy without entropy=  -0.461761475361E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.11661  -631.23624  -625.48796     1.18816    -0.13179    -2.35470
  Hartree     4.28549     4.43957     4.56962    -0.41930    -0.19829    -0.53763
  E(xc)    -439.41533  -439.48916  -439.42808    -0.05445     0.02965    -0.00012
  Local      23.91235    23.34896    23.46120    -0.35636     0.65295     1.36509
  n-local   376.80086   376.80086   376.80086     0.00000     0.00000     0.00000
  augment    17.13154    17.13154    17.13154     0.00000     0.00000     0.00000
  Kinetic   619.70954   623.16391   620.20583     1.01675    -1.02787     0.55558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39635     6.24796     9.34153     1.37479    -0.67536    -0.97178
  in kB       2.63645     1.96186     2.93323     0.43168    -0.21206    -0.30514
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      4.83 kB
  Total+kin.     4.807       4.528       5.155       0.679      -0.404      -0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.02375044 eV

  energy  without entropy=     -461.76147536  energy(sigma->0) =     -461.89261290
 
 d Force =-0.1017433E+00[-0.122E+00,-0.817E-01]  d Energy =-0.1017462E+00 0.285E-05
 d Force =-0.1702598E+00[-0.212E+00,-0.128E+00]  d Ewald  =-0.1702542E+00-0.557E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.023750  see above
  kinetic energy EKIN   =        10.947802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.14 K)
  nose potential ES     =       -10.304984
  nose kinetic   EPS    =         0.037778
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343153 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3763: real time    0.5520
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.30        797.58

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.9477: real time    6.3051


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5896: real time    1.5899
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7655: real time    1.8033

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1069646E+00  (-0.1017069E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0593874 magnetization 

  free energy =  -0.461916785838E+03  energy without entropy=  -0.461655249499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0681: real time    1.0684
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9134885E-05  (-0.9117610E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0594170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

  free energy =  -0.461916794973E+03  energy without entropy=  -0.461655263527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1111
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9822: real time    0.9824
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.1069: real time    1.1229

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3765945E-07  (-0.1642543E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0594170 magnetization 

  free energy =  -0.461916795010E+03  energy without entropy=  -0.461655258534E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.07488  -631.07802  -625.50723     1.14373     0.01208    -2.33869
  Hartree     4.28026     4.51885     4.56573    -0.39288    -0.18181    -0.53923
  E(xc)    -439.43580  -439.50357  -439.44284    -0.05682     0.03086     0.00012
  Local      23.88651    23.10404    23.47105    -0.47510     0.64115     1.40081
  n-local   376.87721   376.87721   376.87721     0.00000     0.00000     0.00000
  augment    17.13459    17.13459    17.13459     0.00000     0.00000     0.00000
  Kinetic   619.73374   623.25915   620.25543     1.05341    -1.06105     0.57456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49013     6.40076     9.44245     1.27234    -0.55877    -0.90243
  in kB       2.66590     2.00984     2.96493     0.39951    -0.17545    -0.28336
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      4.81 kB
  Total+kin.     4.787       4.517       5.134       0.648      -0.375      -0.500


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.91679501 eV

  energy  without entropy=     -461.65525853  energy(sigma->0) =     -461.78602677
 
 d Force =-0.1069745E+00[-0.126E+00,-0.875E-01]  d Energy =-0.1069554E+00-0.191E-04
 d Force =-0.1807045E+00[-0.222E+00,-0.140E+00]  d Ewald  =-0.1806972E+00-0.735E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.916795  see above
  kinetic energy EKIN   =        10.674865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.66 K)
  nose potential ES     =       -10.154994
  nose kinetic   EPS    =         0.055531
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341392 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3784: real time    0.5530
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        802.19        797.34

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time    6.1154: real time    6.4701


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5913: real time    1.5915
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7668: real time    1.8037

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1103595E+00  (-0.8960156E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0597728 magnetization 

  free energy =  -0.461806435445E+03  energy without entropy=  -0.461545632887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2826

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7133467E-05  (-0.7118334E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0598031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.461806442579E+03  energy without entropy=  -0.461545632685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9631: real time    0.9636
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0936: real time    1.1123

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8880306E-08  (-0.1294952E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0598031 magnetization 

  free energy =  -0.461806442587E+03  energy without entropy=  -0.461545638224E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2273: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01143  -630.92724  -625.53353     1.09049     0.15624    -2.31856
  Hartree     4.28154     4.59657     4.55958    -0.36911    -0.16486    -0.53920
  E(xc)    -439.45603  -439.51934  -439.45843    -0.05900     0.03198     0.00038
  Local      23.83726    22.86377    23.48721    -0.57939     0.62774     1.43251
  n-local   376.96047   376.96047   376.96047     0.00000     0.00000     0.00000
  augment    17.13776    17.13776    17.13776     0.00000     0.00000     0.00000
  Kinetic   619.75862   623.36072   620.30845     1.08755    -1.09019     0.59132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59670     6.56121     9.55002     1.17054    -0.43910    -0.83354
  in kB       2.69936     2.06022     2.99870     0.36755    -0.13788    -0.26173
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.79 kB
  Total+kin.     4.767       4.501       5.106       0.616      -0.345      -0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80644259 eV

  energy  without entropy=     -461.54563822  energy(sigma->0) =     -461.67604041
 
 d Force =-0.1103734E+00[-0.129E+00,-0.914E-01]  d Energy =-0.1103524E+00-0.210E-04
 d Force =-0.1879333E+00[-0.228E+00,-0.148E+00]  d Ewald  =-0.1879249E+00-0.841E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1970


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0179

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.806443  see above
  kinetic energy EKIN   =        10.375691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.37 K)
  nose potential ES     =        -9.979867
  nose kinetic   EPS    =         0.071126
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339493 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3776: real time    0.5568
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        801.68        797.89

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.1079: real time    6.4771


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4911: real time    1.4917
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6667: real time    1.7025

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1119400E+00  (-0.7872958E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0601606 magnetization 

  free energy =  -0.461694502555E+03  energy without entropy=  -0.461434401190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0676: real time    1.0679
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2576: real time    1.2813

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4896015E-05  (-0.4856268E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0601976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.461694507451E+03  energy without entropy=  -0.461434410886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1052: real time    0.1236
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8556: real time    0.8559
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9891: real time    1.0081

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.1399758E-07  (-0.1087667E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0601976 magnetization 

  free energy =  -0.461694507437E+03  energy without entropy=  -0.461434406452E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.92810  -630.78579  -625.56651     1.02884     0.29947    -2.29384
  Hartree     4.28668     4.67272     4.55295    -0.34820    -0.14755    -0.53735
  E(xc)    -439.47552  -439.53605  -439.47453    -0.06091     0.03305     0.00072
  Local      23.76905    22.63046    23.50756    -0.66843     0.61268     1.45928
  n-local   377.04079   377.04079   377.04079     0.00000     0.00000     0.00000
  augment    17.14100    17.14100    17.14100     0.00000     0.00000     0.00000
  Kinetic   619.78300   623.46658   620.36478     1.11862    -1.11544     0.60581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70540     6.71822     9.65454     1.06992    -0.31780    -0.76537
  in kB       2.73349     2.10952     3.03152     0.33596    -0.09979    -0.24032
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.77 kB
  Total+kin.     4.746       4.477       5.074       0.581      -0.313      -0.447


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69450744 eV

  energy  without entropy=     -461.43440645  energy(sigma->0) =     -461.56445694
 
 d Force =-0.1119581E+00[-0.130E+00,-0.935E-01]  d Energy =-0.1119352E+00-0.229E-04
 d Force =-0.1918002E+00[-0.231E+00,-0.153E+00]  d Ewald  =-0.1917909E+00-0.928E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.694507  see above
  kinetic energy EKIN   =        10.061731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.61 K)
  nose potential ES     =        -9.786979
  nose kinetic   EPS    =         0.082234
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337522 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5626
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        802.19        798.40

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9048: real time    6.2638


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5086: real time    1.5090
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6843: real time    1.7254

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1117377E+00  (-0.7467618E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0605553 magnetization 

  free energy =  -0.461582769754E+03  energy without entropy=  -0.461323332781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0831: real time    1.0834
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2769: real time    1.2972

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6317413E-05  (-0.6290089E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0605975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521

  free energy =  -0.461582776072E+03  energy without entropy=  -0.461323333427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    0.9187: real time    0.9191
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0416: real time    1.0635

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5276434E-08  (-0.1256482E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0605975 magnetization 

  free energy =  -0.461582776077E+03  energy without entropy=  -0.461323337778E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2939: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.82714  -630.65526  -625.60573     0.95925     0.44066    -2.26404
  Hartree     4.29705     4.74584     4.54412    -0.33008    -0.13002    -0.53362
  E(xc)    -439.49402  -439.55317  -439.49075    -0.06248     0.03407     0.00112
  Local      23.68230    22.40775    23.53364    -0.74227     0.59586     1.48035
  n-local   377.12960   377.12960   377.12960     0.00000     0.00000     0.00000
  augment    17.14427    17.14427    17.14427     0.00000     0.00000     0.00000
  Kinetic   619.80649   623.57452   620.42351     1.14691    -1.13673     0.61842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82707     6.88206     9.76717     0.97134    -0.19616    -0.69777
  in kB       2.77170     2.16096     3.06689     0.30500    -0.06159    -0.21910
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.74 kB
  Total+kin.     4.728       4.453       5.041       0.546      -0.280      -0.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58277608 eV

  energy  without entropy=     -461.32333778  energy(sigma->0) =     -461.45305693
 
 d Force =-0.1117594E+00[-0.130E+00,-0.939E-01]  d Energy =-0.1117314E+00-0.281E-04
 d Force =-0.1922952E+00[-0.230E+00,-0.155E+00]  d Ewald  =-0.1922850E+00-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.582776  see above
  kinetic energy EKIN   =         9.743964
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.74 K)
  nose potential ES     =        -9.584076
  nose kinetic   EPS    =         0.087343
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335545 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5878
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        802.07        798.32

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    5.9987: real time    6.4594


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5640: real time    1.5642
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7416: real time    1.7777

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1098110E+00  (-0.7160356E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609590 magnetization 

  free energy =  -0.461472965042E+03  energy without entropy=  -0.461214130989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0615: real time    1.0619
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2545: real time    1.2711

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7031272E-05  (-0.7006431E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365

  free energy =  -0.461472972073E+03  energy without entropy=  -0.461214143803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9067: real time    0.9069
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0350: real time    1.0516

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.4092726E-10  (-0.1312261E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609986 magnetization 

  free energy =  -0.461472972073E+03  energy without entropy=  -0.461214139059E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.71108  -630.53697  -625.65057     0.88226     0.57878    -2.22871
  Hartree     4.31033     4.81582     4.53459    -0.31473    -0.11233    -0.52785
  E(xc)    -439.51132  -439.57021  -439.50678    -0.06369     0.03504     0.00156
  Local      23.58162    22.19766    23.56351    -0.80082     0.57722     1.49493
  n-local   377.21063   377.21063   377.21063     0.00000     0.00000     0.00000
  augment    17.14755    17.14755    17.14755     0.00000     0.00000     0.00000
  Kinetic   619.82798   623.68279   620.48425     1.17217    -1.15411     0.62919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94421     7.03578     9.87169     0.87519    -0.07540    -0.63088
  in kB       2.80848     2.20923     3.09970     0.27481    -0.02368    -0.19810
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.71 kB
  Total+kin.     4.712       4.424       5.005       0.510      -0.247      -0.393


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47297207 eV

  energy  without entropy=     -461.21413906  energy(sigma->0) =     -461.34355557
 
 d Force =-0.1097967E+00[-0.127E+00,-0.926E-01]  d Energy =-0.1098040E+00 0.735E-05
 d Force =-0.1895094E+00[-0.226E+00,-0.153E+00]  d Ewald  =-0.1894986E+00-0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.472972  see above
  kinetic energy EKIN   =         9.432503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.06 K)
  nose potential ES     =        -9.378998
  nose kinetic   EPS    =         0.085887
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333579 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6061
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        802.46        797.58

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.0330: real time    6.5062


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1150
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5636: real time    1.5639
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7397: real time    1.7749

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1061687E+00  (-0.6835512E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613456 magnetization 

  free energy =  -0.461366803366E+03  energy without entropy=  -0.461108511052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0594: real time    1.0597
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7420679E-05  (-0.7407123E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901

  free energy =  -0.461366810787E+03  energy without entropy=  -0.461108513110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9056: real time    0.9059
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0319: real time    1.0517

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2243087E-07  (-0.1240900E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613844 magnetization 

  free energy =  -0.461366810809E+03  energy without entropy=  -0.461108517269E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0678
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.58268  -630.43196  -625.70035     0.79840     0.71289    -2.18746
  Hartree     4.32763     4.88147     4.52261    -0.30201    -0.09451    -0.51993
  E(xc)    -439.52739  -439.58676  -439.52225    -0.06454     0.03593     0.00200
  Local      23.46793    22.00319    23.59864    -0.84453     0.55657     1.50229
  n-local   377.29244   377.29244   377.29244     0.00000     0.00000     0.00000
  augment    17.15070    17.15070    17.15070     0.00000     0.00000     0.00000
  Kinetic   619.84722   623.78911   620.54576     1.19482    -1.16751     0.63854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06435     7.18669     9.97606     0.78213     0.04336    -0.56454
  in kB       2.84620     2.25662     3.13248     0.24559     0.01362    -0.17727
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.69 kB
  Total+kin.     4.699       4.396       4.970       0.473      -0.213      -0.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36681081 eV

  energy  without entropy=     -461.10851727  energy(sigma->0) =     -461.23766404
 
 d Force =-0.1062052E+00[-0.123E+00,-0.895E-01]  d Energy =-0.1061613E+00-0.440E-04
 d Force =-0.1836445E+00[-0.219E+00,-0.148E+00]  d Ewald  =-0.1836336E+00-0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.366811  see above
  kinetic energy EKIN   =         9.136229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.86 K)
  nose potential ES     =        -9.179429
  nose kinetic   EPS    =         0.078252
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331758 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5580
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.66        796.37

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    6.0129: real time    6.3697


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1181
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5822: real time    1.5824
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7584: real time    1.7959

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1011598E+00  (-0.6371579E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617141 magnetization 

  free energy =  -0.461265650962E+03  energy without entropy=  -0.461007816093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0477: real time    1.0480
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2378: real time    1.2556

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5867585E-05  (-0.5832039E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.461265656830E+03  energy without entropy=  -0.461007827530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8827: real time    0.8829
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0121: real time    1.0319

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1008675E-07  (-0.1009169E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617586 magnetization 

  free energy =  -0.461265656820E+03  energy without entropy=  -0.461007823774E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.44481  -630.34097  -625.75426     0.70821     0.84218    -2.13990
  Hartree     4.34627     4.94259     4.51013    -0.29193    -0.07668    -0.50976
  E(xc)    -439.54216  -439.60255  -439.53676    -0.06503     0.03667     0.00239
  Local      23.34630    21.82608    23.63644    -0.87348     0.53396     1.50187
  n-local   377.36647   377.36647   377.36647     0.00000     0.00000     0.00000
  augment    17.15376    17.15376    17.15376     0.00000     0.00000     0.00000
  Kinetic   619.86362   623.89177   620.60770     1.21455    -1.17705     0.64661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.17797     7.32566    10.07199     0.69232     0.15909    -0.49879
  in kB       2.88188     2.30025     3.16260     0.21739     0.04995    -0.15662
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.67 kB
  Total+kin.     4.690       4.368       4.937       0.437      -0.180      -0.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26565682 eV

  energy  without entropy=     -461.00782377  energy(sigma->0) =     -461.13674030
 
 d Force =-0.1011765E+00[-0.117E+00,-0.849E-01]  d Energy =-0.1011540E+00-0.225E-04
 d Force =-0.1749470E+00[-0.209E+00,-0.140E+00]  d Ewald  =-0.1749357E+00-0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.265657  see above
  kinetic energy EKIN   =         8.862630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.36 K)
  nose potential ES     =        -8.992682
  nose kinetic   EPS    =         0.065654
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330055 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5454
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.27        795.98

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
     LOOP+:  cpu time    6.0033: real time    6.3486


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5194: real time    1.5206
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6951: real time    1.7347

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.9485982E-01  (-0.5344589E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620809 magnetization 

  free energy =  -0.461170797011E+03  energy without entropy=  -0.460913339479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2727

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4692187E-05  (-0.4683818E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0621206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  0.6678

  free energy =  -0.461170801704E+03  energy without entropy=  -0.460913341759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1129
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8214: real time    0.8216
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9461: real time    0.9631

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.4979483E-08  (-0.8222378E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0621206 magnetization 

  free energy =  -0.461170801709E+03  energy without entropy=  -0.460913344896E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.30039  -630.26450  -625.81143     0.61225     0.96593    -2.08575
  Hartree     4.36748     4.99841     4.49551    -0.28441    -0.05887    -0.49743
  E(xc)    -439.55574  -439.61756  -439.55002    -0.06522     0.03723     0.00270
  Local      23.21765    21.66829    23.67813    -0.88827     0.50931     1.49327
  n-local   377.43550   377.43550   377.43550     0.00000     0.00000     0.00000
  augment    17.15670    17.15670    17.15670     0.00000     0.00000     0.00000
  Kinetic   619.87724   623.98929   620.66891     1.23187    -1.18267     0.65375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28695     7.45464    10.16181     0.60622     0.27094    -0.43347
  in kB       2.91610     2.34075     3.19080     0.19035     0.08508    -0.13611
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.64 kB
  Total+kin.     4.686       4.342       4.907       0.400      -0.147      -0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17080171 eV

  energy  without entropy=     -460.91334490  energy(sigma->0) =     -461.04207330
 
 d Force =-0.9487050E-01[-0.111E+00,-0.791E-01]  d Energy =-0.9485511E-01-0.154E-04
 d Force =-0.1637424E+00[-0.197E+00,-0.130E+00]  d Ewald  =-0.1637308E+00-0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.170802  see above
  kinetic energy EKIN   =         8.617852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.75 K)
  nose potential ES     =        -8.825511
  nose kinetic   EPS    =         0.049941
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328520 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5597
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        801.45        795.47

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
     LOOP+:  cpu time    5.8765: real time    6.2251


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5832: real time    1.5837
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7590: real time    1.7934

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.8737264E-01  (-0.6497917E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0624230 magnetization 

  free energy =  -0.461083429064E+03  energy without entropy=  -0.460826252192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1073: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2713: real time    1.2898

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5768616E-05  (-0.5734960E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0624527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.461083434832E+03  energy without entropy=  -0.460826264344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1113: real time    0.1272
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9199: real time    0.9204
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0597: real time    1.0763

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.5092261E-08  (-0.1115953E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0624527 magnetization 

  free energy =  -0.461083434827E+03  energy without entropy=  -0.460826260455E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0680
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.15232  -630.20275  -625.87088     0.51104     1.08353    -2.02474
  Hartree     4.38867     5.04882     4.48066    -0.27931    -0.04114    -0.48280
  E(xc)    -439.56823  -439.63184  -439.56192    -0.06512     0.03759     0.00292
  Local      23.08678    21.53092    23.72107    -0.88950     0.48256     1.47601
  n-local   377.50162   377.50162   377.50162     0.00000     0.00000     0.00000
  augment    17.15939    17.15939    17.15939     0.00000     0.00000     0.00000
  Kinetic   619.88768   624.08016   620.72856     1.24661    -1.18432     0.66003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39210     7.57484    10.24701     0.52372     0.37822    -0.36858
  in kB       2.94912     2.37850     3.21755     0.16445     0.11876    -0.11573
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.63 kB
  Total+kin.     4.688       4.319       4.881       0.364      -0.114      -0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08343483 eV

  energy  without entropy=     -460.82626045  energy(sigma->0) =     -460.95484764
 
 d Force =-0.8741860E-01[-0.103E+00,-0.721E-01]  d Energy =-0.8736688E-01-0.517E-04
 d Force =-0.1503788E+00[-0.183E+00,-0.118E+00]  d Ewald  =-0.1503673E+00-0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.083435  see above
  kinetic energy EKIN   =         8.406824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.20 K)
  nose potential ES     =        -8.683959
  nose kinetic   EPS    =         0.033338
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327232 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5902
    FEWALD:  cpu time    0.0237: real time    0.0245

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.19        794.88

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.993
     LOOP+:  cpu time    6.0890: real time    6.4671


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5861: real time    1.5862
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7613: real time    1.8020

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7906077E-01  (-0.7261809E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627271 magnetization 

  free energy =  -0.461004374064E+03  energy without entropy=  -0.460747385482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0505: real time    1.0507
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2384: real time    1.2565

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6880090E-05  (-0.6863958E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655

  free energy =  -0.461004380944E+03  energy without entropy=  -0.460747389748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9133: real time    0.9135
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0259: real time    1.0542

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.2713932E-07  (-0.1154747E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627593 magnetization 

  free energy =  -0.461004380971E+03  energy without entropy=  -0.460747393043E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.00344  -630.15571  -625.93159     0.40512     1.19444    -1.95667
  Hartree     4.41114     5.09324     4.46374    -0.27643    -0.02355    -0.46597
  E(xc)    -439.57963  -439.64535  -439.57246    -0.06480     0.03775     0.00305
  Local      22.95429    21.41532    23.76664    -0.87807     0.45375     1.44992
  n-local   377.56079   377.56079   377.56079     0.00000     0.00000     0.00000
  augment    17.16188    17.16188    17.16188     0.00000     0.00000     0.00000
  Kinetic   619.89544   624.16338   620.78546     1.25929    -1.18200     0.66575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48898     7.68206    10.32295     0.44510     0.48039    -0.30392
  in kB       2.97954     2.41216     3.24140     0.13976     0.15084    -0.09543
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.62 kB
  Total+kin.     4.696       4.300       4.859       0.329      -0.083      -0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00438097 eV

  energy  without entropy=     -460.74739304  energy(sigma->0) =     -460.87588701
 
 d Force =-0.7904894E-01[-0.941E-01,-0.640E-01]  d Energy =-0.7905386E-01 0.491E-05
 d Force =-0.1352197E+00[-0.167E+00,-0.103E+00]  d Ewald  =-0.1352086E+00-0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.004381  see above
  kinetic energy EKIN   =         8.233308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.80 K)
  nose potential ES     =        -8.573237
  nose kinetic   EPS    =         0.018183
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326127 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5587
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        801.99        795.16

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    6.0177: real time    6.3845


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5391: real time    1.5393
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7145: real time    1.7534

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.6996976E-01  (-0.6824680E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630113 magnetization 

  free energy =  -0.460934411185E+03  energy without entropy=  -0.460677505694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2577: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5045473E-05  (-0.5029882E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  0.5950

  free energy =  -0.460934416231E+03  energy without entropy=  -0.460677514730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9946: real time    0.9949
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1218: real time    1.1369

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.3448804E-08  (-0.1045446E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630335 magnetization 

  free energy =  -0.460934416234E+03  energy without entropy=  -0.460677512149E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85649  -630.12315  -625.99247     0.29499     1.29827    -1.88144
  Hartree     4.43210     5.13171     4.44721    -0.27562    -0.00610    -0.44684
  E(xc)    -439.58988  -439.65795  -439.58186    -0.06428     0.03768     0.00309
  Local      22.82486    21.32195    23.81156    -0.85468     0.42281     1.41475
  n-local   377.62051   377.62051   377.62051     0.00000     0.00000     0.00000
  augment    17.16409    17.16409    17.16409     0.00000     0.00000     0.00000
  Kinetic   619.90064   624.23768   620.83897     1.26965    -1.17572     0.67092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58433     7.78335    10.39651     0.37006     0.57694    -0.23952
  in kB       3.00948     2.44397     3.26450     0.11620     0.18116    -0.07521
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.61 kB
  Total+kin.     4.712       4.287       4.844       0.294      -0.054      -0.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93441623 eV

  energy  without entropy=     -460.67751215  energy(sigma->0) =     -460.80596419
 
 d Force =-0.6999798E-01[-0.848E-01,-0.552E-01]  d Energy =-0.6996474E-01-0.332E-04
 d Force =-0.1186359E+00[-0.150E+00,-0.871E-01]  d Ewald  =-0.1186248E+00-0.111E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.934416  see above
  kinetic energy EKIN   =         8.100058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.66 K)
  nose potential ES     =        -8.497629
  nose kinetic   EPS    =         0.006664
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325324 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5574
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        802.03        795.82

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    6.0701: real time    6.4501


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5266: real time    1.5272
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7048: real time    1.7394

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.6041058E-01  (-0.6816811E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0632576 magnetization 

  free energy =  -0.460874005654E+03  energy without entropy=  -0.460617083997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0462: real time    1.0464
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2429: real time    1.2611

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4417870E-05  (-0.4393584E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0632790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909

  free energy =  -0.460874010072E+03  energy without entropy=  -0.460617085497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8639: real time    0.8645
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9887: real time    1.0052

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.6332812E-08  (-0.8237000E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0632790 magnetization 

  free energy =  -0.460874010078E+03  energy without entropy=  -0.460617088640E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.71409  -630.10465  -626.05237     0.18116     1.39467    -1.79899
  Hartree     4.45319     5.16375     4.42918    -0.27685     0.01117    -0.42561
  E(xc)    -439.59887  -439.66936  -439.59036    -0.06364     0.03741     0.00300
  Local      22.69846    21.25159    23.85718    -0.82013     0.38983     1.37059
  n-local   377.67120   377.67120   377.67120     0.00000     0.00000     0.00000
  augment    17.16606    17.16606    17.16606     0.00000     0.00000     0.00000
  Kinetic   619.90406   624.30240   620.88807     1.27802    -1.16556     0.67575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66851     7.86950    10.45746     0.29857     0.66752    -0.17526
  in kB       3.03591     2.47102     3.28364     0.09375     0.20960    -0.05503
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      4.62 kB
  Total+kin.     4.734       4.278       4.834       0.259      -0.025      -0.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87401008 eV

  energy  without entropy=     -460.61708864  energy(sigma->0) =     -460.74554936
 
 d Force =-0.6041891E-01[-0.751E-01,-0.458E-01]  d Energy =-0.6040616E-01-0.128E-04
 d Force =-0.1010130E+00[-0.132E+00,-0.698E-01]  d Ewald  =-0.1010024E+00-0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.874010  see above
  kinetic energy EKIN   =         8.009057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.84 K)
  nose potential ES     =        -8.460427
  nose kinetic   EPS    =         0.000596
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324783 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3741: real time    0.5656
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        801.88        796.13

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    5.9131: real time    6.2668


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1956: real time    1.1961
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3715: real time    1.4115

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.5045890E-01  (-0.6573336E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0634803 magnetization 

  free energy =  -0.460823551168E+03  energy without entropy=  -0.460566507279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0706: real time    1.0709
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2790

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2029885E-05  (-0.2015979E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0634914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7107
  0.7107

  free energy =  -0.460823553198E+03  energy without entropy=  -0.460566513159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8079: real time    0.8081
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9396: real time    0.9563

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2856268E-07  (-0.4780383E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0634914 magnetization 

  free energy =  -0.460823553169E+03  energy without entropy=  -0.460566510724E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.57875  -630.09960  -626.11005     0.06414     1.48338    -1.70938
  Hartree     4.47197     5.18955     4.41202    -0.27982     0.02817    -0.40226
  E(xc)    -439.60650  -439.67922  -439.59825    -0.06288     0.03696     0.00278
  Local      22.57909    21.20412    23.90020    -0.77536     0.35487     1.31747
  n-local   377.71117   377.71117   377.71117     0.00000     0.00000     0.00000
  augment    17.16776    17.16776    17.16776     0.00000     0.00000     0.00000
  Kinetic   619.90634   624.35672   620.93208     1.28412    -1.15152     0.68019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73957     7.93901    10.50343     0.23019     0.75186    -0.11120
  in kB       3.05822     2.49285     3.29807     0.07228     0.23608    -0.03492
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.62 kB
  Total+kin.     4.761       4.272       4.827       0.225       0.001      -0.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82355317 eV

  energy  without entropy=     -460.56651072  energy(sigma->0) =     -460.69503195
 
 d Force =-0.5046442E-01[-0.650E-01,-0.359E-01]  d Energy =-0.5045691E-01-0.751E-05
 d Force =-0.8272413E-01[-0.114E+00,-0.516E-01]  d Ewald  =-0.8271356E-01-0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1967


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.823553  see above
  kinetic energy EKIN   =         7.961654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.36 K)
  nose potential ES     =        -8.463877
  nose kinetic   EPS    =         0.001243
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324533 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5489
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        801.95        796.21

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    5.5598: real time    5.8924


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1172
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.3299: real time    1.3301
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5059: real time    1.5427

 eigenvalue-minimisations  :   724
 total energy-change (2. order) : 0.4033341E-01  (-0.6644222E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636618 magnetization 

  free energy =  -0.460783219791E+03  energy without entropy=  -0.460525954756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0848: real time    1.0850
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2767: real time    1.2955

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2321285E-05  (-0.2290004E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.460783222112E+03  energy without entropy=  -0.460525955297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8064: real time    0.8066
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9351: real time    0.9491

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1243961E-07  (-0.5165179E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636669 magnetization 

  free energy =  -0.460783222100E+03  energy without entropy=  -0.460525957309E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.45278  -630.10723  -626.16426    -0.05560     1.56423    -1.61272
  Hartree     4.48987     5.20884     4.39392    -0.28446     0.04496    -0.37692
  E(xc)    -439.61281  -439.68714  -439.60571    -0.06203     0.03636     0.00245
  Local      22.46670    21.17966    23.94166    -0.72123     0.31782     1.25551
  n-local   377.73795   377.73795   377.73795     0.00000     0.00000     0.00000
  augment    17.16917    17.16917    17.16917     0.00000     0.00000     0.00000
  Kinetic   619.90835   624.40012   620.96999     1.28806    -1.13361     0.68435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.79495     7.98988    10.53123     0.16475     0.82976    -0.04732
  in kB       3.07561     2.50882     3.30680     0.05173     0.26054    -0.01486
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.63 kB
  Total+kin.     4.792       4.270       4.824       0.192       0.026      -0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78322210 eV

  energy  without entropy=     -460.52595731  energy(sigma->0) =     -460.65458970
 
 d Force =-0.4034713E-01[-0.549E-01,-0.258E-01]  d Energy =-0.4033107E-01-0.161E-04
 d Force =-0.6414017E-01[-0.952E-01,-0.331E-01]  d Ewald  =-0.6413043E-01-0.974E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.783222  see above
  kinetic energy EKIN   =         7.958597
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.27 K)
  nose potential ES     =        -8.509151
  nose kinetic   EPS    =         0.009184
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324592 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5610
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        801.84        796.84

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    5.7094: real time    6.0453


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1164
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.3737: real time    1.3738
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5493: real time    1.5859

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.3028047E-01  (-0.6863450E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0638086 magnetization 

  free energy =  -0.460752941641E+03  energy without entropy=  -0.460495353096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0966: real time    1.0980
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2912: real time    1.3088

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2443557E-05  (-0.2421485E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0638103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852

  free energy =  -0.460752944084E+03  energy without entropy=  -0.460495359763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1123
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8313: real time    0.8316
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9577: real time    0.9720

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2350453E-07  (-0.5846297E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0638103 magnetization 

  free energy =  -0.460752944061E+03  energy without entropy=  -0.460495357697E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.33840  -630.12659  -626.21367    -0.17753     1.63709    -1.50925
  Hartree     4.50454     5.22190     4.37757    -0.29050     0.06156    -0.34968
  E(xc)    -439.61796  -439.69279  -439.61277    -0.06106     0.03563     0.00207
  Local      22.36489    21.17763    23.97783    -0.65871     0.27862     1.18497
  n-local   377.75853   377.75853   377.75853     0.00000     0.00000     0.00000
  augment    17.17033    17.17033    17.17033     0.00000     0.00000     0.00000
  Kinetic   619.91119   624.43187   621.00177     1.28943    -1.11188     0.68817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84163     8.02940    10.54811     0.10162     0.90102     0.01627
  in kB       3.09027     2.52123     3.31210     0.03191     0.28292     0.00511
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.64 kB
  Total+kin.     4.831       4.274       4.826       0.158       0.049      -0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75294406 eV

  energy  without entropy=     -460.49535770  energy(sigma->0) =     -460.62415088
 
 d Force =-0.3026461E-01[-0.449E-01,-0.156E-01]  d Energy =-0.3027804E-01 0.134E-04
 d Force =-0.4563171E-01[-0.769E-01,-0.144E-01]  d Ewald  =-0.4562225E-01-0.946E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.752944  see above
  kinetic energy EKIN   =         8.000096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.56 K)
  nose potential ES     =        -8.596324
  nose kinetic   EPS    =         0.024251
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324921 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5280
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.70        796.60

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.003
     LOOP+:  cpu time    5.7772: real time    6.0905


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4827: real time    1.4829
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6588: real time    1.6941

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.2040127E-01  (-0.7052054E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639269 magnetization 

  free energy =  -0.460732542811E+03  energy without entropy=  -0.460474541546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0503: real time    1.0505
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2593

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3448341E-05  (-0.3435276E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6256
  0.6256

  free energy =  -0.460732546259E+03  energy without entropy=  -0.460474543377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.2027
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8181: real time    0.8183
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9385: real time    1.0486

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.8594270E-08  (-0.6833687E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639209 magnetization 

  free energy =  -0.460732546268E+03  energy without entropy=  -0.460474545437E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3357: real time    0.3358
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.23762  -630.15657  -626.25689    -0.30116     1.70192    -1.39931
  Hartree     4.51769     5.22864     4.36106    -0.29780     0.07794    -0.32077
  E(xc)    -439.62228  -439.69608  -439.61928    -0.05997     0.03480     0.00165
  Local      22.27294    21.19758    24.00973    -0.58874     0.23727     1.10625
  n-local   377.77819   377.77819   377.77819     0.00000     0.00000     0.00000
  augment    17.17121    17.17121    17.17121     0.00000     0.00000     0.00000
  Kinetic   619.91608   624.45181   621.02647     1.28830    -1.08635     0.69161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88472     8.06328    10.55900     0.04063     0.96559     0.07943
  in kB       3.10380     2.53187     3.31552     0.01276     0.30319     0.02494
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      4.67 kB
  Total+kin.     4.878       4.286       4.835       0.125       0.069      -0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73254627 eV

  energy  without entropy=     -460.47454544  energy(sigma->0) =     -460.60354585
 
 d Force =-0.2040134E-01[-0.352E-01,-0.560E-02]  d Energy =-0.2039779E-01-0.354E-05
 d Force =-0.2757304E-01[-0.592E-01, 0.408E-02]  d Ewald  =-0.2756452E-01-0.852E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.732546  see above
  kinetic energy EKIN   =         8.085838
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.22 K)
  nose potential ES     =        -8.724372
  nose kinetic   EPS    =         0.045523
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325557 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5475
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        802.15        796.64

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.005
     LOOP+:  cpu time    5.8283: real time    6.2607


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5063: real time    1.5069
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6818: real time    1.7201

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1090626E-01  (-0.7155078E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0640127 magnetization 

  free energy =  -0.460721639999E+03  energy without entropy=  -0.460463135620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1177
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2834

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3700394E-05  (-0.3670798E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0639987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6018
  0.6018

  free energy =  -0.460721643699E+03  energy without entropy=  -0.460463141840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1089
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8185: real time    0.8187
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9433: real time    0.9566

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.8427833E-08  (-0.7053520E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0639987 magnetization 

  free energy =  -0.460721643691E+03  energy without entropy=  -0.460463140596E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3359
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.15231  -630.19594  -626.29250    -0.42591     1.75874    -1.28337
  Hartree     4.52713     5.22936     4.34718    -0.30610     0.09408    -0.29025
  E(xc)    -439.62611  -439.69709  -439.62500    -0.05871     0.03384     0.00119
  Local      22.19396    21.23860    24.03330    -0.51239     0.19380     1.01976
  n-local   377.78578   377.78578   377.78578     0.00000     0.00000     0.00000
  augment    17.17182    17.17182    17.17182     0.00000     0.00000     0.00000
  Kinetic   619.92454   624.45920   621.04411     1.28410    -1.05712     0.69455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91332     8.08024    10.55319    -0.01902     1.02335     0.14188
  in kB       3.11278     2.53719     3.31370    -0.00597     0.32133     0.04455
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.69 kB
  Total+kin.     4.930       4.301       4.847       0.092       0.088      -0.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72164369 eV

  energy  without entropy=     -460.46314060  energy(sigma->0) =     -460.59239214
 
 d Force =-0.1090994E-01[-0.260E-01, 0.413E-02]  d Energy =-0.1090258E-01-0.736E-05
 d Force =-0.1033137E-01[-0.425E-01, 0.219E-01]  d Ewald  =-0.1032338E-01-0.798E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.721644  see above
  kinetic energy EKIN   =         8.214971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.23 K)
  nose potential ES     =        -8.891177
  nose kinetic   EPS    =         0.071379
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326471 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5716
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        802.70        796.84

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    5.8785: real time    6.2486


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4398: real time    1.4404
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6159: real time    1.6534

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1984185E-02  (-0.7146477E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0640670 magnetization 

  free energy =  -0.460719659515E+03  energy without entropy=  -0.460460577025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0602: real time    1.0607
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3409708E-05  (-0.3394586E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0640453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.460719662924E+03  energy without entropy=  -0.460460580138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8341: real time    0.8343
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9640: real time    0.9799

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1847411E-07  (-0.6356737E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0640453 magnetization 

  free energy =  -0.460719662943E+03  energy without entropy=  -0.460460581097E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.08414  -630.24329  -626.31904    -0.55122     1.80762    -1.16203
  Hartree     4.53456     5.22412     4.33430    -0.31532     0.11005    -0.25840
  E(xc)    -439.62972  -439.69619  -439.62965    -0.05726     0.03269     0.00063
  Local      22.12685    21.29976    24.04910    -0.43062     0.14806     0.92614
  n-local   377.78969   377.78969   377.78969     0.00000     0.00000     0.00000
  augment    17.17218    17.17218    17.17218     0.00000     0.00000     0.00000
  Kinetic   619.93824   624.45406   621.05398     1.27685    -1.02425     0.69687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93617     8.08884    10.53907    -0.07758     1.07417     0.20321
  in kB       3.11995     2.53989     3.30926    -0.02436     0.33729     0.06381
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.73 kB
  Total+kin.     4.990       4.323       4.866       0.058       0.105      -0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71966294 eV

  energy  without entropy=     -460.46058110  energy(sigma->0) =     -460.59012202
 
 d Force =-0.1977737E-02[-0.174E-01, 0.134E-01]  d Energy =-0.1980748E-02 0.301E-05
 d Force = 0.5714056E-02[-0.272E-01, 0.386E-01]  d Ewald  = 0.5721193E-02-0.714E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1967


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.719663  see above
  kinetic energy EKIN   =         8.385966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.55 K)
  nose potential ES     =        -9.093550
  nose kinetic   EPS    =         0.099622
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327626 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5417
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        802.77        796.64

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
     LOOP+:  cpu time    5.8161: real time    6.1389


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.3797: real time    1.3799
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5563: real time    1.5932

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.6238161E-02  (-0.7052238E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640874 magnetization 

  free energy =  -0.460725901086E+03  energy without entropy=  -0.460466173670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1145
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3096133E-05  (-0.3061468E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6077
  0.6077

  free energy =  -0.460725904182E+03  energy without entropy=  -0.460466180474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8088: real time    0.8090
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9331: real time    0.9490

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1151420E-08  (-0.7190896E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640586 magnetization 

  free energy =  -0.460725904181E+03  energy without entropy=  -0.460466178709E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.03459  -630.29708  -626.33501    -0.67647     1.84869    -1.03606
  Hartree     4.53800     5.21354     4.32513    -0.32517     0.12578    -0.22543
  E(xc)    -439.63316  -439.69395  -439.63304    -0.05555     0.03132    -0.00004
  Local      22.07414    21.37943    24.05306    -0.34458     0.10005     0.82613
  n-local   377.78100   377.78100   377.78100     0.00000     0.00000     0.00000
  augment    17.17226    17.17226    17.17226     0.00000     0.00000     0.00000
  Kinetic   619.95884   624.43600   621.05633     1.26592    -0.98786     0.69843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94499     8.07970    10.50824    -0.13585     1.11799     0.26304
  in kB       3.12272     2.53702     3.29958    -0.04266     0.35105     0.08259
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.76 kB
  Total+kin.     5.054       4.347       4.888       0.024       0.120      -0.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72590418 eV

  energy  without entropy=     -460.46617871  energy(sigma->0) =     -460.59604144
 
 d Force = 0.6221564E-02[-0.955E-02, 0.220E-01]  d Energy = 0.6241238E-02-0.197E-04
 d Force = 0.2021321E-01[-0.136E-01, 0.540E-01]  d Ewald  = 0.2021966E-01-0.645E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.725904  see above
  kinetic energy EKIN   =         8.596486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.09 K)
  nose potential ES     =        -9.327270
  nose kinetic   EPS    =         0.127657
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329031 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5541
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.62        797.62

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
     LOOP+:  cpu time    5.7081: real time    6.0637


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1216
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4621: real time    1.4624
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6389: real time    1.6798

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1346133E-01  (-0.7233147E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640799 magnetization 

  free energy =  -0.460739365508E+03  energy without entropy=  -0.460478944870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0627: real time    1.0632
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2430: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4211832E-05  (-0.4185239E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863

  free energy =  -0.460739369720E+03  energy without entropy=  -0.460478950732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8341: real time    0.8343
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9497: real time    0.9783

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.2946581E-07  (-0.8298497E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640486 magnetization 

  free energy =  -0.460739369749E+03  energy without entropy=  -0.460478950318E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0598
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3336: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2939: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.00492  -630.35564  -626.33893    -0.80096     1.88218    -0.90635
  Hartree     4.53944     5.19769     4.31787    -0.33555     0.14139    -0.19161
  E(xc)    -439.63631  -439.69110  -439.63513    -0.05362     0.02973    -0.00080
  Local      22.03398    21.47629    24.04593    -0.25533     0.04955     0.72058
  n-local   377.77678   377.77678   377.77678     0.00000     0.00000     0.00000
  augment    17.17214    17.17214    17.17214     0.00000     0.00000     0.00000
  Kinetic   619.98842   624.40529   621.05058     1.25124    -0.94796     0.69901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95803     8.06997    10.47775    -0.19423     1.15490     0.32082
  in kB       3.12682     2.53397     3.29001    -0.06099     0.36264     0.10074
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.81 kB
  Total+kin.     5.128       4.380       4.917      -0.010       0.134      -0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73936975 eV

  energy  without entropy=     -460.47895032  energy(sigma->0) =     -460.60916003
 
 d Force = 0.1348677E-01[-0.279E-02, 0.298E-01]  d Energy = 0.1346557E-01 0.212E-04
 d Force = 0.3279486E-01[-0.202E-02, 0.676E-01]  d Ewald  = 0.3280082E-01-0.596E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.739370  see above
  kinetic energy EKIN   =         8.843189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.75 K)
  nose potential ES     =        -9.587138
  nose kinetic   EPS    =         0.152726
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330592 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5677
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.42        797.66

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
     LOOP+:  cpu time    5.8067: real time    6.1961


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1219
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5648: real time    1.5650
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7408: real time    1.7829

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1961463E-01  (-0.7792332E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0640594 magnetization 

  free energy =  -0.460758984354E+03  energy without entropy=  -0.460497835865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0634: real time    1.0636
       DOS:  cpu time    0.0026: real time    0.0050
    CHARGE:  cpu time    0.0592: real time    0.0695
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2845

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6769653E-05  (-0.6745548E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0640208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  0.5842

  free energy =  -0.460758991124E+03  energy without entropy=  -0.460497845615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9096: real time    0.9098
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0353: real time    1.0490

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4693720E-07  (-0.1213372E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0640208 magnetization 

  free energy =  -0.460758991171E+03  energy without entropy=  -0.460497844053E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.99613  -630.41714  -626.32935    -0.92400     1.90839    -0.77400
  Hartree     4.53666     5.17744     4.31572    -0.34625     0.15687    -0.15723
  E(xc)    -439.63889  -439.68829  -439.63606    -0.05148     0.02794    -0.00162
  Local      22.00868    21.58807    24.02319    -0.16403    -0.00354     0.61048
  n-local   377.76014   377.76014   377.76014     0.00000     0.00000     0.00000
  augment    17.17187    17.17187    17.17187     0.00000     0.00000     0.00000
  Kinetic   620.02905   624.36178   621.03713     1.23231    -0.90466     0.69846
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95988     8.04237    10.43115    -0.25346     1.18499     0.37609
  in kB       3.12740     2.52530     3.27537    -0.07958     0.37209     0.11809
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.86 kB
  Total+kin.     5.205       4.414       4.949      -0.046       0.145       0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75899117 eV

  energy  without entropy=     -460.49784405  energy(sigma->0) =     -460.62841761
 
 d Force = 0.1961855E-01[ 0.278E-02, 0.365E-01]  d Energy = 0.1962142E-01-0.287E-05
 d Force = 0.4312387E-01[ 0.715E-02, 0.791E-01]  d Ewald  = 0.4312872E-01-0.484E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.758991  see above
  kinetic energy EKIN   =         9.121535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.40 K)
  nose potential ES     =        -9.867062
  nose kinetic   EPS    =         0.172179
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332340 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5542
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        802.54        797.15

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
     LOOP+:  cpu time    6.0145: real time    6.3815


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5914: real time    1.5918
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7668: real time    1.8056

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2446052E-01  (-0.8989622E-04)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0640267 magnetization 

  free energy =  -0.460783451644E+03  energy without entropy=  -0.460521560688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2536: real time    1.2706

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7386339E-05  (-0.7352799E-05)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0639865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5930
  0.5930

  free energy =  -0.460783459030E+03  energy without entropy=  -0.460521569594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9497: real time    0.9499
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0751: real time    1.0897

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5162747E-07  (-0.1179990E-06)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0639865 magnetization 

  free energy =  -0.460783459082E+03  energy without entropy=  -0.460521568899E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.00896  -630.47968  -626.30486    -1.04479     1.92767    -0.64025
  Hartree     4.53212     5.15298     4.31659    -0.35704     0.17219    -0.12268
  E(xc)    -439.64055  -439.68596  -439.63602    -0.04924     0.02599    -0.00241
  Local      21.99551    21.71291    23.98601    -0.07200    -0.05934     0.49710
  n-local   377.74286   377.74286   377.74286     0.00000     0.00000     0.00000
  augment    17.17157    17.17157    17.17157     0.00000     0.00000     0.00000
  Kinetic   620.08298   624.30634   621.01544     1.20908    -0.85803     0.69654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96404     8.00953    10.38011    -0.31398     1.20848     0.42830
  in kB       3.12870     2.51499     3.25935    -0.09859     0.37946     0.13448
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.91 kB
  Total+kin.     5.288       4.453       4.986      -0.082       0.156       0.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78345908 eV

  energy  without entropy=     -460.52156890  energy(sigma->0) =     -460.65251399
 
 d Force = 0.2447678E-01[ 0.703E-02, 0.419E-01]  d Energy = 0.2446791E-01 0.887E-05
 d Force = 0.5088544E-01[ 0.136E-01, 0.881E-01]  d Ewald  = 0.5088895E-01-0.351E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.783459  see above
  kinetic energy EKIN   =         9.425656
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.85 K)
  nose potential ES     =       -10.160172
  nose kinetic   EPS    =         0.183774
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334201 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5948
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        803.24        796.68

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.013
     LOOP+:  cpu time    6.0902: real time    6.4879


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1166
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.6070: real time    1.6072
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7829: real time    1.8198

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2802238E-01  (-0.9103817E-04)
 number of electron     250.0000032 magnetization 
 augmentation part        2.0639947 magnetization 

  free energy =  -0.460811481406E+03  energy without entropy=  -0.460548853632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0371: real time    1.0373
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.2272: real time    1.2472

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7678561E-05  (-0.7663368E-05)
 number of electron     250.0000032 magnetization 
 augmentation part        2.0639484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.6336

  free energy =  -0.460811489084E+03  energy without entropy=  -0.460548862107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9774: real time    0.9776
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1065: real time    1.1244

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.8887810E-07  (-0.1347069E-06)
 number of electron     250.0000032 magnetization 
 augmentation part        2.0639484 magnetization 

  free energy =  -0.460811489173E+03  energy without entropy=  -0.460548862178E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.04386  -630.54124  -626.26420    -1.16247     1.94052    -0.50651
  Hartree     4.52393     5.12528     4.32354    -0.36769     0.18742    -0.08843
  E(xc)    -439.64093  -439.68410  -439.63522    -0.04696     0.02396    -0.00317
  Local      21.99610    21.84787    23.93020     0.01951    -0.11808     0.38191
  n-local   377.72245   377.72245   377.72245     0.00000     0.00000     0.00000
  augment    17.17124    17.17124    17.17124     0.00000     0.00000     0.00000
  Kinetic   620.15193   624.23962   620.98594     1.18130    -0.80830     0.69303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96936     7.96962    10.32246    -0.37632     1.22552     0.47683
  in kB       3.13038     2.50246     3.24125    -0.11816     0.38481     0.14972
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.97 kB
  Total+kin.     5.377       4.494       5.025      -0.119       0.165       0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81148917 eV

  energy  without entropy=     -460.54886218  energy(sigma->0) =     -460.68017568
 
 d Force = 0.2802244E-01[ 0.100E-01, 0.460E-01]  d Energy = 0.2803009E-01-0.765E-05
 d Force = 0.5580352E-01[ 0.172E-01, 0.944E-01]  d Ewald  = 0.5580611E-01-0.259E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1950


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.811489  see above
  kinetic energy EKIN   =         9.748320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.88 K)
  nose potential ES     =       -10.458961
  nose kinetic   EPS    =         0.185965
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336165 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5898
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        802.42        797.30

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    6.1145: real time    6.4989


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6063: real time    1.6066
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7824: real time    1.8172

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3013306E-01  (-0.9548909E-04)
 number of electron     250.0000035 magnetization 
 augmentation part        2.0639567 magnetization 

  free energy =  -0.460841622141E+03  energy without entropy=  -0.460578284654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1058602E-04  (-0.1053171E-04)
 number of electron     250.0000035 magnetization 
 augmentation part        2.0639139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.460841632727E+03  energy without entropy=  -0.460578296966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1162
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0069: real time    1.0072
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1335: real time    1.1536

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1021840E-06  (-0.1918471E-06)
 number of electron     250.0000035 magnetization 
 augmentation part        2.0639139 magnetization 

  free energy =  -0.460841632829E+03  energy without entropy=  -0.460578295809E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.10093  -630.59976  -626.20627    -1.27616     1.94749    -0.37435
  Hartree     4.51468     5.09475     4.33440    -0.37800     0.20258    -0.05486
  E(xc)    -439.63991  -439.68235  -439.63382    -0.04466     0.02189    -0.00392
  Local      22.00731    21.99030    23.85721     0.10911    -0.17991     0.26649
  n-local   377.70417   377.70417   377.70417     0.00000     0.00000     0.00000
  augment    17.17095    17.17095    17.17095     0.00000     0.00000     0.00000
  Kinetic   620.23744   624.16313   620.94852     1.14894    -0.75570     0.68761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98222     7.92970    10.26367    -0.44078     1.23635     0.52096
  in kB       3.13441     2.48992     3.22279    -0.13840     0.38821     0.16358
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.03 kB
  Total+kin.     5.469       4.539       5.068      -0.157       0.172       0.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84163283 eV

  energy  without entropy=     -460.57829581  energy(sigma->0) =     -460.70996432
 
 d Force = 0.3014384E-01[ 0.115E-01, 0.488E-01]  d Energy = 0.3014366E-01 0.180E-06
 d Force = 0.5766377E-01[ 0.177E-01, 0.976E-01]  d Ewald  = 0.5766499E-01-0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.841633  see above
  kinetic energy EKIN   =        10.080792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.20 K)
  nose potential ES     =       -10.755466
  nose kinetic   EPS    =         0.178147
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338160 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5581
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        802.89        797.23

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    6.1514: real time    6.5162


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6043: real time    1.6044
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7814: real time    1.8184

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3081590E-01  (-0.1025212E-03)
 number of electron     250.0000036 magnetization 
 augmentation part        2.0639296 magnetization 

  free energy =  -0.460872448625E+03  energy without entropy=  -0.460608446910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2529: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1136722E-04  (-0.1134407E-04)
 number of electron     250.0000036 magnetization 
 augmentation part        2.0638823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.460872459992E+03  energy without entropy=  -0.460608459352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9966: real time    0.9969
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1215: real time    1.1429

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1219350E-06  (-0.1932157E-06)
 number of electron     250.0000036 magnetization 
 augmentation part        2.0638823 magnetization 

  free energy =  -0.460872460114E+03  energy without entropy=  -0.460608459466E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.17992  -630.65317  -626.13021    -1.38491     1.94922    -0.24545
  Hartree     4.50206     5.06249     4.35273    -0.38783     0.21779    -0.02240
  E(xc)    -439.63763  -439.68010  -439.63199    -0.04232     0.01979    -0.00470
  Local      22.03112    22.13673    23.76263     0.19560    -0.24512     0.15246
  n-local   377.68457   377.68457   377.68457     0.00000     0.00000     0.00000
  augment    17.17068    17.17068    17.17068     0.00000     0.00000     0.00000
  Kinetic   620.34033   624.07783   620.90418     1.11190    -0.70058     0.68009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99971     7.88754    10.20110    -0.50755     1.24109     0.55999
  in kB       3.13990     2.47668     3.20314    -0.15937     0.38970     0.17584
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.09 kB
  Total+kin.     5.562       4.585       5.112      -0.196       0.179       0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87246011 eV

  energy  without entropy=     -460.60845947  energy(sigma->0) =     -460.74045979
 
 d Force = 0.3080567E-01[ 0.116E-01, 0.500E-01]  d Energy = 0.3082729E-01-0.216E-04
 d Force = 0.5634820E-01[ 0.150E-01, 0.977E-01]  d Ewald  = 0.5634832E-01-0.117E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.872460  see above
  kinetic energy EKIN   =        10.412959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.53 K)
  nose potential ES     =       -11.041484
  nose kinetic   EPS    =         0.160821
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340165 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5555
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        804.10        797.58

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time    6.1575: real time    6.5121


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5938: real time    1.5940
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7696: real time    1.8068

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2994553E-01  (-0.1090768E-03)
 number of electron     250.0000033 magnetization 
 augmentation part        2.0639065 magnetization 

  free energy =  -0.460902405526E+03  energy without entropy=  -0.460637802110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1110
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0601: real time    1.0606
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9962508E-05  (-0.9920719E-05)
 number of electron     250.0000033 magnetization 
 augmentation part        2.0638620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5513
  0.5513

  free energy =  -0.460902415489E+03  energy without entropy=  -0.460637816635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0423: real time    1.0434
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1723: real time    1.1895

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9522637E-07  (-0.1843426E-06)
 number of electron     250.0000033 magnetization 
 augmentation part        2.0638620 magnetization 

  free energy =  -0.460902415584E+03  energy without entropy=  -0.460637813272E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.28020  -630.69946  -626.03547    -1.48774     1.94647    -0.12156
  Hartree     4.48922     5.02894     4.37574    -0.39700     0.23301     0.00833
  E(xc)    -439.63466  -439.67684  -439.62985    -0.03990     0.01763    -0.00553
  Local      22.06356    22.28414    23.64900     0.27751    -0.31384     0.04193
  n-local   377.67699   377.67699   377.67699     0.00000     0.00000     0.00000
  augment    17.17048    17.17048    17.17048     0.00000     0.00000     0.00000
  Kinetic   620.46128   623.98586   620.85312     1.07050    -0.64318     0.67014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03517     7.85860    10.14853    -0.57663     1.24009     0.59330
  in kB       3.15104     2.46760     3.18663    -0.18106     0.38939     0.18630
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.15 kB
  Total+kin.     5.658       4.634       5.159      -0.235       0.186       0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90241558 eV

  energy  without entropy=     -460.63781327  energy(sigma->0) =     -460.77011443
 
 d Force = 0.2995368E-01[ 0.100E-01, 0.499E-01]  d Energy = 0.2995547E-01-0.179E-05
 d Force = 0.5183119E-01[ 0.909E-02, 0.946E-01]  d Ewald  = 0.5182996E-01 0.124E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.902416  see above
  kinetic energy EKIN   =        10.733519
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.48 K)
  nose potential ES     =       -11.308822
  nose kinetic   EPS    =         0.135640
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342079 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5654
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        803.71        797.46

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.012
     LOOP+:  cpu time    6.1866: real time    6.5447


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5920: real time    1.5923
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7678: real time    1.8086

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2753668E-01  (-0.1123960E-03)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0639031 magnetization 

  free energy =  -0.460929952172E+03  energy without entropy=  -0.460664824381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9145935E-05  (-0.9117771E-05)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0638590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706

  free energy =  -0.460929961318E+03  energy without entropy=  -0.460664834128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1081
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9897: real time    0.9905
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1072: real time    1.1292

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1027270E-06  (-0.1694922E-06)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0638590 magnetization 

  free energy =  -0.460929961420E+03  energy without entropy=  -0.460664834301E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.40075  -630.73674  -625.92185    -1.58368     1.94006    -0.00450
  Hartree     4.47400     4.99544     4.40661    -0.40535     0.24823     0.03688
  E(xc)    -439.63187  -439.67247  -439.62768    -0.03742     0.01535    -0.00633
  Local      22.10625    22.42862    23.51277     0.35369    -0.38613    -0.06328
  n-local   377.66345   377.66345   377.66345     0.00000     0.00000     0.00000
  augment    17.17041    17.17041    17.17041     0.00000     0.00000     0.00000
  Kinetic   620.59995   623.88908   620.79694     1.02487    -0.58396     0.65766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06996     7.82629    10.08915    -0.64790     1.23354     0.62042
  in kB       3.16196     2.45745     3.16799    -0.20344     0.38733     0.19481
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.21 kB
  Total+kin.     5.748       4.680       5.201      -0.274       0.192       0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92996142 eV

  energy  without entropy=     -460.66483430  energy(sigma->0) =     -460.79739786
 
 d Force = 0.2755050E-01[ 0.705E-02, 0.480E-01]  d Energy = 0.2754584E-01 0.466E-05
 d Force = 0.4421739E-01[ 0.210E-03, 0.882E-01]  d Ewald  = 0.4421492E-01 0.247E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.929961  see above
  kinetic energy EKIN   =        11.030385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.71 K)
  nose potential ES     =       -11.549575
  nose kinetic   EPS    =         0.105304
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343847 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5598
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.05        797.89

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time    6.1238: real time    6.4850


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1176
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.6019: real time    1.6024
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7779: real time    1.8151

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2372104E-01  (-0.1255992E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0639197 magnetization 

  free energy =  -0.460953682360E+03  energy without entropy=  -0.460688113555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1299158E-04  (-0.1296784E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0638736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659

  free energy =  -0.460953695351E+03  energy without entropy=  -0.460688132213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1150: real time    1.1151
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2347: real time    1.2609

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1348585E-06  (-0.2309827E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0638736 magnetization 

  free energy =  -0.460953695486E+03  energy without entropy=  -0.460688128324E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.54017  -630.76328  -625.78963    -1.67176     1.93087     0.10395
  Hartree     4.45981     4.96213     4.44217    -0.41267     0.26348     0.06264
  E(xc)    -439.63024  -439.66739  -439.62584    -0.03499     0.01291    -0.00697
  Local      22.15482    22.56750    23.35748     0.42270    -0.46212    -0.16102
  n-local   377.65160   377.65160   377.65160     0.00000     0.00000     0.00000
  augment    17.17047    17.17047    17.17047     0.00000     0.00000     0.00000
  Kinetic   620.75561   623.78989   620.73618     0.97557    -0.52319     0.64239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11040     7.79943    10.03094    -0.72114     1.22195     0.64100
  in kB       3.17466     2.44902     3.14971    -0.22644     0.38369     0.20127
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      5.26 kB
  Total+kin.     5.830       4.723       5.239      -0.313       0.198       0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95369549 eV

  energy  without entropy=     -460.68812832  energy(sigma->0) =     -460.82091191
 
 d Force = 0.2369910E-01[ 0.261E-02, 0.448E-01]  d Energy = 0.2373407E-01-0.350E-04
 d Force = 0.3375027E-01[-0.114E-01, 0.789E-01]  d Ewald  = 0.3374667E-01 0.360E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.953695  see above
  kinetic energy EKIN   =        11.291379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.82 K)
  nose potential ES     =       -11.756423
  nose kinetic   EPS    =         0.073292
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345448 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5627
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        803.63        797.54

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time    6.2426: real time    6.6233


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5564: real time    1.5566
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7322: real time    1.7733

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1852192E-01  (-0.1205840E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0639549 magnetization 

  free energy =  -0.460972217267E+03  energy without entropy=  -0.460706304053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1177
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2633: real time    1.2837

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9531076E-05  (-0.9483564E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0639167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.6548

  free energy =  -0.460972226798E+03  energy without entropy=  -0.460706313065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0937: real time    1.0939
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2139: real time    1.2365

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6758501E-07  (-0.1991452E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0639167 magnetization 

  free energy =  -0.460972226866E+03  energy without entropy=  -0.460706314302E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.69671  -630.77762  -625.63956    -1.75105     1.91983     0.20212
  Hartree     4.44392     4.93058     4.48577    -0.41873     0.27889     0.08522
  E(xc)    -439.63061  -439.66236  -439.62475    -0.03269     0.01030    -0.00739
  Local      22.21125    22.69684    23.18025     0.48349    -0.54185    -0.24954
  n-local   377.65256   377.65256   377.65256     0.00000     0.00000     0.00000
  augment    17.17077    17.17077    17.17077     0.00000     0.00000     0.00000
  Kinetic   620.92677   623.69002   620.67336     0.92301    -0.46160     0.62444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.16645     7.78930     9.98691    -0.79597     1.20556     0.65485
  in kB       3.19226     2.44584     3.13588    -0.24993     0.37855     0.20562
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.39 kB
  total pressure  =      5.31 kB
  Total+kin.     5.905       4.763       5.275      -0.351       0.204       0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97222687 eV

  energy  without entropy=     -460.70631430  energy(sigma->0) =     -460.83927058
 
 d Force = 0.1853813E-01[-0.299E-02, 0.401E-01]  d Energy = 0.1853138E-01 0.675E-05
 d Force = 0.2081151E-01[-0.253E-01, 0.669E-01]  d Ewald  = 0.2080693E-01 0.458E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.972227  see above
  kinetic energy EKIN   =        11.504986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.45 K)
  nose potential ES     =       -11.922933
  nose kinetic   EPS    =         0.043446
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346728 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5551
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        803.28        797.07

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time    6.1979: real time    6.5664


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5163: real time    1.5165
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6931: real time    1.7303

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1228838E-01  (-0.1193154E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0640303 magnetization 

  free energy =  -0.460984515180E+03  energy without entropy=  -0.460718348481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1168
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0608: real time    1.0612
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2729

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6717416E-05  (-0.6680386E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0639933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644

  free energy =  -0.460984521897E+03  energy without entropy=  -0.460718362661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.8827: real time    0.8828
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0085: real time    1.0234

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1047874E-07  (-0.1526513E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0639933 magnetization 

  free energy =  -0.460984521908E+03  energy without entropy=  -0.460718357531E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86829  -630.77863  -625.47291    -1.82073     1.90789     0.28847
  Hartree     4.43043     4.90053     4.53354    -0.42349     0.29431     0.10409
  E(xc)    -439.63356  -439.65830  -439.62475    -0.03059     0.00753    -0.00761
  Local      22.27026    22.81481    22.98627     0.53494    -0.62504    -0.32675
  n-local   377.65525   377.65525   377.65525     0.00000     0.00000     0.00000
  augment    17.17134    17.17134    17.17134     0.00000     0.00000     0.00000
  Kinetic   621.11164   623.59197   620.60921     0.86808    -0.39947     0.60366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22556     7.78547     9.94645    -0.87179     1.18522     0.66186
  in kB       3.21082     2.44463     3.12318    -0.27374     0.37216     0.20782
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.43 kB
  total pressure  =      5.36 kB
  Total+kin.     5.966       4.797       5.303      -0.387       0.209       0.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98452191 eV

  energy  without entropy=     -460.71835753  energy(sigma->0) =     -460.85143972
 
 d Force = 0.1228720E-01[-0.964E-02, 0.342E-01]  d Energy = 0.1229504E-01-0.784E-05
 d Force = 0.5925721E-02[-0.408E-01, 0.527E-01]  d Ewald  = 0.5920047E-02 0.567E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.984522  see above
  kinetic energy EKIN   =        11.661218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  362.31 K)
  nose potential ES     =       -12.043842
  nose kinetic   EPS    =         0.019465
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347681 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5492
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        803.52        797.19

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time    5.9545: real time    6.2903


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5974: real time    1.5976
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7734: real time    1.8113

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.5266214E-02  (-0.1181397E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641356 magnetization 

  free energy =  -0.460989788111E+03  energy without entropy=  -0.460723464685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0623: real time    1.0626
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2713

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7088358E-05  (-0.7055886E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7122
  0.7122

  free energy =  -0.460989795199E+03  energy without entropy=  -0.460723469954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1086: real time    0.1270
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9629: real time    0.9631
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0999: real time    1.1186

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1313856E-07  (-0.1525761E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641065 magnetization 

  free energy =  -0.460989795212E+03  energy without entropy=  -0.460723472118E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3333: real time    0.3337
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.05257  -630.76551  -625.29148    -1.88004     1.89595     0.36171
  Hartree     4.41608     4.87400     4.58825    -0.42688     0.30976     0.11880
  E(xc)    -439.63949  -439.65600  -439.62615    -0.02868     0.00465    -0.00767
  Local      22.33451    22.91752    22.77398     0.57637    -0.71142    -0.39097
  n-local   377.66934   377.66934   377.66934     0.00000     0.00000     0.00000
  augment    17.17220    17.17220    17.17220     0.00000     0.00000     0.00000
  Kinetic   621.30734   623.49737   620.54623     0.81138    -0.33756     0.58026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29592     7.79744     9.92088    -0.94786     1.16138     0.66213
  in kB       3.23291     2.44839     3.11515    -0.29763     0.36467     0.20791
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.46 kB
  total pressure  =      5.39 kB
  Total+kin.     6.013       4.824       5.325      -0.422       0.216       0.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98979521 eV

  energy  without entropy=     -460.72347212  energy(sigma->0) =     -460.85663367
 
 d Force = 0.5289977E-02[-0.168E-01, 0.274E-01]  d Energy = 0.5273305E-02 0.167E-04
 d Force =-0.1025424E-01[-0.574E-01, 0.369E-01]  d Ewald  =-0.1026100E-01 0.676E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.989795  see above
  kinetic energy EKIN   =        11.752503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.14 K)
  nose potential ES     =       -12.115300
  nose kinetic   EPS    =         0.004377
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348215 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5720
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        803.67        796.99

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time    6.1252: real time    6.4839


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5723: real time    1.5725
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7473: real time    1.7917

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2072223E-02  (-0.1136454E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642731 magnetization 

  free energy =  -0.460987722976E+03  energy without entropy=  -0.460721322398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2631

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6032598E-05  (-0.6010227E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752

  free energy =  -0.460987729009E+03  energy without entropy=  -0.460721334535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9296: real time    0.9298
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0604: real time    1.0739

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.8689767E-08  (-0.1206759E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642477 magnetization 

  free energy =  -0.460987729000E+03  energy without entropy=  -0.460721330659E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24706  -630.73791  -625.09758    -1.92842     1.88488     0.42082
  Hartree     4.40508     4.84998     4.64566    -0.42885     0.32518     0.12897
  E(xc)    -439.64863  -439.65614  -439.62917    -0.02700     0.00171    -0.00760
  Local      22.39861    23.00471    22.54987     0.60697    -0.80061    -0.44053
  n-local   377.68547   377.68547   377.68547     0.00000     0.00000     0.00000
  augment    17.17332    17.17332    17.17332     0.00000     0.00000     0.00000
  Kinetic   621.51128   623.40764   620.48519     0.75418    -0.27614     0.55421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36657     7.81557     9.90126    -1.02313     1.13503     0.65588
  in kB       3.25510     2.45409     3.10899    -0.32126     0.35640     0.20595
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.47 kB
  total pressure  =      5.41 kB
  Total+kin.     6.043       4.841       5.336      -0.454       0.222       0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98772900 eV

  energy  without entropy=     -460.72133066  energy(sigma->0) =     -460.85452983
 
 d Force =-0.2075567E-02[-0.243E-01, 0.201E-01]  d Energy =-0.2066212E-02-0.935E-05
 d Force =-0.2700034E-01[-0.743E-01, 0.203E-01]  d Ewald  =-0.2700772E-01 0.739E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.987729  see above
  kinetic energy EKIN   =        11.774349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  365.82 K)
  nose potential ES     =       -12.135058
  nose kinetic   EPS    =         0.000085
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348352 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5545
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        803.55        796.95

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time    6.0467: real time    6.3890


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4976: real time    1.4982
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6738: real time    1.7115

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.9541278E-02  (-0.1077537E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0644317 magnetization 

  free energy =  -0.460978187730E+03  energy without entropy=  -0.460711793623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1104
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0738: real time    1.0739
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5725278E-05  (-0.5680010E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0644218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293

  free energy =  -0.460978193455E+03  energy without entropy=  -0.460711795333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8469: real time    0.8472
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9656: real time    0.9931

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.2462002E-07  (-0.1191246E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0644218 magnetization 

  free energy =  -0.460978193431E+03  energy without entropy=  -0.460711799569E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.44916  -630.69590  -624.89398    -1.96541     1.87543     0.46511
  Hartree     4.39409     4.83052     4.70802    -0.42926     0.34057     0.13435
  E(xc)    -439.66089  -439.65920  -439.63394    -0.02553    -0.00121    -0.00737
  Local      22.46538    23.07334    22.31378     0.62635    -0.89191    -0.47428
  n-local   377.71189   377.71189   377.71189     0.00000     0.00000     0.00000
  augment    17.17473    17.17473    17.17473     0.00000     0.00000     0.00000
  Kinetic   621.72000   623.32372   620.42856     0.69719    -0.21623     0.52604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.44455     7.84762     9.89758    -1.09666     1.10665     0.64385
  in kB       3.27958     2.46415     3.10783    -0.34435     0.34749     0.20217
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.46 kB
  total pressure  =      5.41 kB
  Total+kin.     6.055       4.849       5.340      -0.483       0.229       0.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97819343 eV

  energy  without entropy=     -460.71179957  energy(sigma->0) =     -460.84499650
 
 d Force =-0.9521223E-02[-0.317E-01, 0.126E-01]  d Energy =-0.9535569E-02 0.143E-04
 d Force =-0.4352282E-01[-0.906E-01, 0.360E-02]  d Ewald  =-0.4353109E-01 0.828E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.978193  see above
  kinetic energy EKIN   =        11.725657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.31 K)
  nose potential ES     =       -12.102577
  nose kinetic   EPS    =         0.007079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348035 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5498
    FEWALD:  cpu time    0.0244: real time    0.0245

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        803.44        797.15

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    5.8845: real time    6.2383


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6105: real time    1.6107
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7859: real time    1.8250

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1663690E-01  (-0.1082492E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0646294 magnetization 

  free energy =  -0.460961556559E+03  energy without entropy=  -0.460695231706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8005405E-05  (-0.8022251E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0646230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043

  free energy =  -0.460961564564E+03  energy without entropy=  -0.460695243567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9568: real time    0.9570
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0825: real time    1.0972

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.5956826E-07  (-0.1442577E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0646230 magnetization 

  free energy =  -0.460961564624E+03  energy without entropy=  -0.460695241167E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65623  -630.63993  -624.68380    -1.99076     1.86824     0.49422
  Hartree     4.38686     4.81408     4.77134    -0.42825     0.35572     0.13478
  E(xc)    -439.67582  -439.66547  -439.64045    -0.02422    -0.00409    -0.00696
  Local      22.53008    23.12468    22.07255     0.63443    -0.98447    -0.49141
  n-local   377.73769   377.73769   377.73769     0.00000     0.00000     0.00000
  augment    17.17636    17.17636    17.17636     0.00000     0.00000     0.00000
  Kinetic   621.93043   623.24625   620.37690     0.64165    -0.15817     0.49603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.51787     7.88218     9.89910    -1.16715     1.07722     0.62667
  in kB       3.30260     2.47500     3.10831    -0.36649     0.33825     0.19677
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.45 kB
  total pressure  =      5.41 kB
  Total+kin.     6.048       4.845       5.333      -0.509       0.236       0.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96156462 eV

  energy  without entropy=     -460.69524117  energy(sigma->0) =     -460.82840290
 
 d Force =-0.1662263E-01[-0.385E-01, 0.527E-02]  d Energy =-0.1662881E-01 0.618E-05
 d Force =-0.5905739E-01[-0.106E+00,-0.124E-01]  d Ewald  =-0.5906590E-01 0.851E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.961565  see above
  kinetic energy EKIN   =        11.608949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.68 K)
  nose potential ES     =       -12.019058
  nose kinetic   EPS    =         0.024359
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347314 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5524
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        803.36        796.64

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time    6.1182: real time    6.4690


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1232
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6159: real time    1.6161
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7918: real time    1.8353

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2307425E-01  (-0.1147909E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0648414 magnetization 

  free energy =  -0.460938490312E+03  energy without entropy=  -0.460672291732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2833

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9090580E-05  (-0.9067750E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0648451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6665
  0.6665

  free energy =  -0.460938499403E+03  energy without entropy=  -0.460672301861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0838: real time    1.0840
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2081: real time    1.2264

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4230560E-07  (-0.1836061E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0648451 magnetization 

  free energy =  -0.460938499445E+03  energy without entropy=  -0.460672302860E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.86572  -630.57087  -624.47049    -2.00440     1.86379     0.50815
  Hartree     4.37994     4.80265     4.83738    -0.42573     0.37064     0.13025
  E(xc)    -439.69249  -439.67488  -439.64853    -0.02304    -0.00684    -0.00640
  Local      22.59583    23.15666    21.82703     0.63120    -1.07744    -0.49160
  n-local   377.77111   377.77111   377.77111     0.00000     0.00000     0.00000
  augment    17.17814    17.17814    17.17814     0.00000     0.00000     0.00000
  Kinetic   622.13865   623.17554   620.33218     0.58842    -0.10299     0.46484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.59395     7.92686     9.91532    -1.23354     1.04716     0.60524
  in kB       3.32650     2.48903     3.11340    -0.38733     0.32881     0.19004
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.42 kB
  total pressure  =      5.39 kB
  Total+kin.     6.023       4.833       5.319      -0.531       0.243       0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93849944 eV

  energy  without entropy=     -460.67230286  energy(sigma->0) =     -460.80540115
 
 d Force =-0.2306772E-01[-0.447E-01,-0.146E-02]  d Energy =-0.2306518E-01-0.254E-05
 d Force =-0.7288101E-01[-0.119E+00,-0.270E-01]  d Ewald  =-0.7288953E-01 0.852E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.938499  see above
  kinetic energy EKIN   =        11.430046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.13 K)
  nose potential ES     =       -11.887375
  nose kinetic   EPS    =         0.049601
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346228 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5502
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6394.30 KBytes
  max/ min on nodes  :        802.97        795.51

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time    6.2556: real time    6.6061


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0276: real time    0.0279
     EDDAV:  cpu time    1.6050: real time    1.6052
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7823: real time    1.8211

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2854271E-01  (-0.1156767E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0650711 magnetization 

  free energy =  -0.460909956691E+03  energy without entropy=  -0.460643923304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0597
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9256740E-05  (-0.9249532E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0650845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  0.6639

  free energy =  -0.460909965948E+03  energy without entropy=  -0.460643939559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9454: real time    0.9457
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0735: real time    1.0885

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4750473E-07  (-0.1600940E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0650845 magnetization 

  free energy =  -0.460909965995E+03  energy without entropy=  -0.460643936214E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.07519  -630.48988  -624.25762    -2.00644     1.86243     0.50721
  Hartree     4.37716     4.79421     4.90169    -0.42183     0.38509     0.12073
  E(xc)    -439.70966  -439.68695  -439.65786    -0.02198    -0.00940    -0.00576
  Local      22.65812    23.17179    21.58495     0.61695    -1.16975    -0.47460
  n-local   377.80155   377.80155   377.80155     0.00000     0.00000     0.00000
  augment    17.18003    17.18003    17.18003     0.00000     0.00000     0.00000
  Kinetic   622.34145   623.11161   620.29456     0.53865    -0.05094     0.43274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.66196     7.97086     9.93582    -1.29465     1.01742     0.58032
  in kB       3.34785     2.50285     3.11984    -0.40652     0.31947     0.18222
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.37 kB
  total pressure  =      5.36 kB
  Total+kin.     5.982       4.810       5.295      -0.550       0.250       0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90996600 eV

  energy  without entropy=     -460.64393621  energy(sigma->0) =     -460.77695110
 
 d Force =-0.2854427E-01[-0.497E-01,-0.743E-02]  d Energy =-0.2853345E-01-0.108E-04
 d Force =-0.8437854E-01[-0.129E+00,-0.395E-01]  d Ewald  =-0.8438753E-01 0.899E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.909966  see above
  kinetic energy EKIN   =        11.197558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.90 K)
  nose potential ES     =       -11.711938
  nose kinetic   EPS    =         0.079511
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344835 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5626
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6393.87 KBytes
  max/ min on nodes  :        802.97        795.62

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time    6.1040: real time    6.4569


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1213
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5482: real time    1.5484
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7243: real time    1.7645

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3276048E-01  (-0.1009001E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0653065 magnetization 

  free energy =  -0.460877205473E+03  energy without entropy=  -0.460611371169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0284
     EDDAV:  cpu time    1.0700: real time    1.0704
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2843

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8214849E-05  (-0.8203275E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0653287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6762
  0.6762

  free energy =  -0.460877213687E+03  energy without entropy=  -0.460611378928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1120
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    0.9216: real time    0.9219
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0475: real time    1.0639

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.4229923E-07  (-0.1491747E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0653287 magnetization 

  free energy =  -0.460877213730E+03  energy without entropy=  -0.460611380543E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0628
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.28239  -630.39842  -624.04881    -1.99716     1.86428     0.49199
  Hartree     4.37485     4.79062     4.96562    -0.41669     0.39896     0.10633
  E(xc)    -439.72607  -439.70083  -439.66815    -0.02108    -0.01170    -0.00511
  Local      22.72052    23.16877    21.34801     0.59247    -1.26025    -0.44087
  n-local   377.84189   377.84189   377.84189     0.00000     0.00000     0.00000
  augment    17.18193    17.18193    17.18193     0.00000     0.00000     0.00000
  Kinetic   622.53539   623.05390   620.26484     0.49284    -0.00298     0.40056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.73462     8.02637     9.97384    -1.34962     0.98830     0.55290
  in kB       3.37067     2.52028     3.13178    -0.42378     0.31033     0.17361
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      5.33 kB
  Total+kin.     5.928       4.782       5.267      -0.564       0.257       0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87721373 eV

  energy  without entropy=     -460.61138054  energy(sigma->0) =     -460.74429714
 
 d Force =-0.3276361E-01[-0.533E-01,-0.122E-01]  d Energy =-0.3275227E-01-0.113E-04
 d Force =-0.9306613E-01[-0.137E+00,-0.493E-01]  d Ewald  =-0.9307471E-01 0.858E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.877214  see above
  kinetic energy EKIN   =        10.922179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.35 K)
  nose potential ES     =       -11.498476
  nose kinetic   EPS    =         0.110317
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343194 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5573
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6394.53 KBytes
  max/ min on nodes  :        803.63        794.92

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time    6.0318: real time    6.3915


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5455: real time    1.5457
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7220: real time    1.7588

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.3560960E-01  (-0.9734813E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0655409 magnetization 

  free energy =  -0.460841604090E+03  energy without entropy=  -0.460575980781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1145
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0588: real time    1.0590
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6171752E-05  (-0.6195239E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0655703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183

  free energy =  -0.460841610262E+03  energy without entropy=  -0.460575988470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0066: real time    1.0068
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1274: real time    1.1460

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.2304341E-07  (-0.1149990E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0655703 magnetization 

  free energy =  -0.460841610285E+03  energy without entropy=  -0.460575988725E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.48529  -630.29812  -623.84760    -1.97700     1.86936     0.46335
  Hartree     4.37644     4.78958     5.02531    -0.41054     0.41205     0.08732
  E(xc)    -439.74078  -439.71539  -439.67914    -0.02047    -0.01379    -0.00441
  Local      22.77916    23.15094    21.12340     0.55855    -1.34786    -0.39102
  n-local   377.88560   377.88560   377.88560     0.00000     0.00000     0.00000
  augment    17.18380    17.18380    17.18380     0.00000     0.00000     0.00000
  Kinetic   622.71794   623.00210   620.24229     0.45191     0.04077     0.36865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.80536     8.08700    10.02217    -1.39754     0.96053     0.52388
  in kB       3.39288     2.53931     3.14696    -0.43883     0.30161     0.16450
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.28 kB
  Total+kin.     5.865       4.749       5.235      -0.575       0.264       0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84161028 eV

  energy  without entropy=     -460.57598873  energy(sigma->0) =     -460.70879950
 
 d Force =-0.3560556E-01[-0.556E-01,-0.156E-01]  d Energy =-0.3560345E-01-0.211E-05
 d Force =-0.9859622E-01[-0.141E+00,-0.561E-01]  d Ewald  =-0.9860436E-01 0.814E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.841610  see above
  kinetic energy EKIN   =        10.615724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.82 K)
  nose potential ES     =       -11.253776
  nose kinetic   EPS    =         0.138296
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341367 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5541
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6394.14 KBytes
  max/ min on nodes  :        803.05        794.69

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time    6.0875: real time    6.4462


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1179
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.5367: real time    1.5370
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7122: real time    1.7498

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3703473E-01  (-0.9797233E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0657679 magnetization 

  free energy =  -0.460804575533E+03  energy without entropy=  -0.460539165231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0680: real time    1.0682
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2734

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6674493E-05  (-0.6629119E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0658027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6021
  0.6021

  free energy =  -0.460804582208E+03  energy without entropy=  -0.460539173652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9081: real time    0.9084
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0378: real time    1.0535

 eigenvalue-minimisations  :   436
 total energy-change (2. order) : 0.2058505E-07  (-0.1402042E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0658027 magnetization 

  free energy =  -0.460804582187E+03  energy without entropy=  -0.460539173841E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2257: real time    0.2260
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.68209  -630.19073  -623.65739    -1.94653     1.87748     0.42229
  Hartree     4.37827     4.79247     5.08221    -0.40340     0.42429     0.06395
  E(xc)    -439.75329  -439.72956  -439.69058    -0.02017    -0.01569    -0.00366
  Local      22.83780    23.11801    20.91244     0.51603    -1.43138    -0.32610
  n-local   377.92552   377.92552   377.92552     0.00000     0.00000     0.00000
  augment    17.18563    17.18563    17.18563     0.00000     0.00000     0.00000
  Kinetic   622.88636   622.95542   620.22707     0.41606     0.07949     0.33786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.86671     8.14527    10.07340    -1.43801     0.93419     0.49435
  in kB       3.41214     2.55761     3.16304    -0.45154     0.29334     0.15522
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.23 kB
  Total+kin.     5.792       4.711       5.199      -0.581       0.270       0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80458219 eV

  energy  without entropy=     -460.53917384  energy(sigma->0) =     -460.67187801
 
 d Force =-0.3705213E-01[-0.564E-01,-0.177E-01]  d Energy =-0.3702810E-01-0.240E-04
 d Force =-0.1007927E+00[-0.142E+00,-0.597E-01]  d Ewald  =-0.1008006E+00 0.794E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.804582  see above
  kinetic energy EKIN   =        10.290275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.71 K)
  nose potential ES     =       -10.985397
  nose kinetic   EPS    =         0.160248
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339455 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3751: real time    0.5499
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6395.66 KBytes
  max/ min on nodes  :        802.93        794.10

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
     LOOP+:  cpu time    5.9884: real time    6.3361


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5797: real time    1.5800
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0617
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7553: real time    1.7978

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3706313E-01  (-0.9084229E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0659881 magnetization 

  free energy =  -0.460767519075E+03  energy without entropy=  -0.460502312467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0682: real time    1.0684
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8759274E-05  (-0.8762166E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0660281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.460767527834E+03  energy without entropy=  -0.460502321431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9158: real time    0.9160
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0432: real time    1.0599

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5681750E-07  (-0.1375731E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0660281 magnetization 

  free energy =  -0.460767527891E+03  energy without entropy=  -0.460502321738E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2253: real time    0.2256
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.87123  -630.07804  -623.48130    -1.90642     1.88834     0.36996
  Hartree     4.38342     4.79715     5.13261    -0.39543     0.43536     0.03653
  E(xc)    -439.76352  -439.74251  -439.70213    -0.02022    -0.01745    -0.00281
  Local      22.89318    23.07355    20.72179     0.46578    -1.50953    -0.24718
  n-local   377.96757   377.96757   377.96757     0.00000     0.00000     0.00000
  augment    17.18741    17.18741    17.18741     0.00000     0.00000     0.00000
  Kinetic   623.03897   622.91340   620.21790     0.38593     0.11319     0.30854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.92430     8.20704    10.13236    -1.47036     0.90990     0.46505
  in kB       3.43022     2.57701     3.18156    -0.46169     0.28571     0.14602
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.18 kB
  Total+kin.     5.715       4.673       5.163      -0.585       0.276       0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76752789 eV

  energy  without entropy=     -460.50232174  energy(sigma->0) =     -460.63492481
 
 d Force =-0.3707699E-01[-0.558E-01,-0.183E-01]  d Energy =-0.3705430E-01-0.227E-04
 d Force =-0.9963799E-01[-0.139E+00,-0.600E-01]  d Ewald  =-0.9964559E-01 0.760E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.767528  see above
  kinetic energy EKIN   =         9.957537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.38 K)
  nose potential ES     =       -10.701363
  nose kinetic   EPS    =         0.173858
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337496 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3746: real time    0.5374
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6393.36 KBytes
  max/ min on nodes  :        802.38        793.55

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.985
     LOOP+:  cpu time    6.0525: real time    6.4087


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1168
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.6029: real time    1.6031
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7794: real time    1.8158

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3565251E-01  (-0.8654229E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0662015 magnetization 

  free energy =  -0.460731875324E+03  energy without entropy=  -0.460466849985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0485: real time    1.0487
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0053: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2375: real time    1.2620

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1003889E-04  (-0.1001344E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0662385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578

  free energy =  -0.460731885363E+03  energy without entropy=  -0.460466861499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1132
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9604: real time    0.9610
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0882: real time    1.1031

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3569039E-07  (-0.1675137E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0662385 magnetization 

  free energy =  -0.460731885398E+03  energy without entropy=  -0.460466860256E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.05138  -629.96184  -623.32211    -1.85742     1.90152     0.30759
  Hartree     4.38848     4.80491     5.17787    -0.38682     0.44520     0.00547
  E(xc)    -439.77173  -439.75386  -439.71335    -0.02053    -0.01909    -0.00189
  Local      22.94886    23.01765    20.55243     0.40901    -1.58128    -0.15576
  n-local   377.99680   377.99680   377.99680     0.00000     0.00000     0.00000
  augment    17.18907    17.18907    17.18907     0.00000     0.00000     0.00000
  Kinetic   623.17418   622.87494   620.21400     0.36151     0.14141     0.28130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.96279     8.25617    10.18322    -1.49426     0.88776     0.43671
  in kB       3.44231     2.59243     3.19753    -0.46920     0.27876     0.13713
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.13 kB
  Total+kin.     5.631       4.630       5.123      -0.585       0.282       0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73188540 eV

  energy  without entropy=     -460.46686026  energy(sigma->0) =     -460.59937283
 
 d Force =-0.3562955E-01[-0.537E-01,-0.176E-01]  d Energy =-0.3564249E-01 0.129E-04
 d Force =-0.9523203E-01[-0.133E+00,-0.570E-01]  d Ewald  =-0.9523886E-01 0.684E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.731885  see above
  kinetic energy EKIN   =         9.628358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.15 K)
  nose potential ES     =       -10.409883
  nose kinetic   EPS    =         0.177897
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335513 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5793
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6394.69 KBytes
  max/ min on nodes  :        802.85        792.73

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.984
     LOOP+:  cpu time    6.0872: real time    6.4876


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5097: real time    1.5099
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6858: real time    1.7238

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.3279962E-01  (-0.7794457E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0663854 magnetization 

  free energy =  -0.460699085741E+03  energy without entropy=  -0.460434212505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2019: real time    0.2319
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0365: real time    1.0367
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3314: real time    1.3631

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5832442E-05  (-0.5841855E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0664181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023

  free energy =  -0.460699091573E+03  energy without entropy=  -0.460434216077E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1079
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8725: real time    0.8727
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9980: real time    1.0090

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2110028E-07  (-0.1023735E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0664181 magnetization 

  free energy =  -0.460699091595E+03  energy without entropy=  -0.460434218428E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.22140  -629.84387  -623.18227    -1.80035     1.91649     0.23640
  Hartree     4.39659     4.81328     5.21484    -0.37780     0.45359    -0.02877
  E(xc)    -439.77822  -439.76356  -439.72375    -0.02109    -0.02056    -0.00092
  Local      23.00146    22.95441    20.40980     0.34666    -1.64559    -0.05318
  n-local   378.02986   378.02986   378.02986     0.00000     0.00000     0.00000
  augment    17.19046    17.19046    17.19046     0.00000     0.00000     0.00000
  Kinetic   623.29104   622.83915   620.21380     0.34329     0.16435     0.25627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.99831     8.30824    10.24125    -1.50930     0.86828     0.40979
  in kB       3.45346     2.60878     3.21575    -0.47392     0.27264     0.12868
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.08 kB
  Total+kin.     5.548       4.591       5.087      -0.581       0.287       0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69909159 eV

  energy  without entropy=     -460.43421843  energy(sigma->0) =     -460.56665501
 
 d Force =-0.3279298E-01[-0.502E-01,-0.154E-01]  d Energy =-0.3279380E-01 0.825E-06
 d Force =-0.8778673E-01[-0.125E+00,-0.509E-01]  d Ewald  =-0.8779299E-01 0.626E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2169


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.699092  see above
  kinetic energy EKIN   =         9.312291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.33 K)
  nose potential ES     =       -10.119079
  nose kinetic   EPS    =         0.172278
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333602 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3739: real time    0.5664
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6395.12 KBytes
  max/ min on nodes  :        803.44        793.05

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.984
     LOOP+:  cpu time    5.9996: real time    6.3843


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5883: real time    1.5885
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7642: real time    1.8012

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2873100E-01  (-0.8585478E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0665215 magnetization 

  free energy =  -0.460670360571E+03  energy without entropy=  -0.460405602334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2579: real time    1.2740

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7447128E-05  (-0.7442737E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0665588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7465
  0.7465

  free energy =  -0.460670368018E+03  energy without entropy=  -0.460405611577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1236
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9511: real time    0.9513
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0812: real time    1.1041

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2127626E-07  (-0.1239088E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0665588 magnetization 

  free energy =  -0.460670368039E+03  energy without entropy=  -0.460405610300E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38034  -629.72572  -623.06387    -1.73604     1.93268     0.15761
  Hartree     4.40411     4.82383     5.24506    -0.36860     0.46039    -0.06583
  E(xc)    -439.78323  -439.77168  -439.73281    -0.02184    -0.02183     0.00008
  Local      23.05487    22.88359    20.29402     0.27997    -1.70150     0.05898
  n-local   378.05443   378.05443   378.05443     0.00000     0.00000     0.00000
  augment    17.19158    17.19158    17.19158     0.00000     0.00000     0.00000
  Kinetic   623.38860   622.80529   620.21639     0.33098     0.18165     0.23398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.01852     8.34983    10.29332    -1.51552     0.85140     0.38483
  in kB       3.45981     2.62184     3.23210    -0.47587     0.26734     0.12084
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.02 kB
  Total+kin.     5.464       4.553       5.052      -0.575       0.292       0.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67036804 eV

  energy  without entropy=     -460.40561030  energy(sigma->0) =     -460.53798917
 
 d Force =-0.2871805E-01[-0.456E-01,-0.119E-01]  d Energy =-0.2872356E-01 0.550E-05
 d Force =-0.7760689E-01[-0.113E+00,-0.420E-01]  d Ewald  =-0.7761257E-01 0.568E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.670368  see above
  kinetic energy EKIN   =         9.017374
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.17 K)
  nose potential ES     =        -9.836753
  nose kinetic   EPS    =         0.157957
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331790 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3754: real time    0.5682
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6395.98 KBytes
  max/ min on nodes  :        803.63        793.48

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.985
     LOOP+:  cpu time    6.0920: real time    6.4613


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1190
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5191: real time    1.5193
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6958: real time    1.7341

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2360140E-01  (-0.8422598E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0666292 magnetization 

  free energy =  -0.460646766621E+03  energy without entropy=  -0.460382084583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0672: real time    1.0675
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3588496E-05  (-0.3576882E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0666614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319

  free energy =  -0.460646770210E+03  energy without entropy=  -0.460382084205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1173
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8376: real time    0.8380
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9499: real time    0.9823

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1699209E-07  (-0.6615169E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0666614 magnetization 

  free energy =  -0.460646770193E+03  energy without entropy=  -0.460382086992E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2156: real time    0.2157
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2263: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.52739  -629.60889  -622.96858    -1.66535     1.94946     0.07240
  Hartree     4.41439     4.83375     5.26573    -0.35932     0.46539    -0.10519
  E(xc)    -439.78690  -439.77816  -439.74002    -0.02279    -0.02289     0.00110
  Local      23.10542    22.80960    20.20954     0.20970    -1.74819     0.17924
  n-local   378.07267   378.07267   378.07267     0.00000     0.00000     0.00000
  augment    17.19237    17.19237    17.19237     0.00000     0.00000     0.00000
  Kinetic   623.46669   622.77271   620.21984     0.32499     0.19372     0.21440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.02576     8.38256    10.34006    -1.51276     0.83750     0.36196
  in kB       3.46208     2.63212     3.24677    -0.47501     0.26297     0.11366
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.97 kB
  Total+kin.     5.382       4.517       5.019      -0.567       0.296       0.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64677019 eV

  energy  without entropy=     -460.38208699  energy(sigma->0) =     -460.51442859
 
 d Force =-0.2358819E-01[-0.399E-01,-0.723E-02]  d Energy =-0.2359785E-01 0.966E-05
 d Force =-0.6505111E-01[-0.995E-01,-0.306E-01]  d Ewald  =-0.6505664E-01 0.554E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.646770  see above
  kinetic energy EKIN   =         8.750102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.86 K)
  nose potential ES     =        -9.570183
  nose kinetic   EPS    =         0.136735
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330115 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5547
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        803.87        793.24

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.985
     LOOP+:  cpu time    5.8718: real time    6.2514


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1823: real time    1.1826
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3583: real time    1.3989

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1754609E-01  (-0.8870243E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0666869 magnetization 

  free energy =  -0.460629224116E+03  energy without entropy=  -0.460364570348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1069
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0808: real time    1.0810
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2577: real time    1.2812

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2191647E-05  (-0.2174310E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0667175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163

  free energy =  -0.460629226308E+03  energy without entropy=  -0.460364575610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8063: real time    0.8065
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9364: real time    0.9501

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2269098E-07  (-0.4682639E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0667175 magnetization 

  free energy =  -0.460629226285E+03  energy without entropy=  -0.460364573150E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.66183  -629.49477  -622.89773    -1.58914     1.96617    -0.01812
  Hartree     4.42392     4.84470     5.27857    -0.35016     0.46851    -0.14652
  E(xc)    -439.78930  -439.78279  -439.74496    -0.02393    -0.02368     0.00214
  Local      23.15664    22.73197    20.15559     0.13708    -1.78492     0.30604
  n-local   378.08268   378.08268   378.08268     0.00000     0.00000     0.00000
  augment    17.19280    17.19280    17.19280     0.00000     0.00000     0.00000
  Kinetic   623.52522   622.74088   620.22295     0.32494     0.20031     0.19796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.01864     8.40399    10.37842    -1.50120     0.82639     0.34150
  in kB       3.45985     2.63885     3.25882    -0.47138     0.25949     0.10723
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.93 kB
  Total+kin.     5.303       4.485       4.989      -0.555       0.300       0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62922629 eV

  energy  without entropy=     -460.36457315  energy(sigma->0) =     -460.49689972
 
 d Force =-0.1754980E-01[-0.334E-01,-0.168E-02]  d Energy =-0.1754391E-01-0.589E-05
 d Force =-0.5052038E-01[-0.840E-01,-0.170E-01]  d Ewald  =-0.5052536E-01 0.498E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.629226  see above
  kinetic energy EKIN   =         8.515563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.57 K)
  nose potential ES     =        -9.325968
  nose kinetic   EPS    =         0.111000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328632 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5642
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.75        793.01

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.986
     LOOP+:  cpu time    5.5348: real time    5.8947


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1189
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.2414: real time    1.2417
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4170: real time    1.4559

 eigenvalue-minimisations  :   668
 total energy-change (2. order) : 0.1081996E-01  (-0.9524526E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0667020 magnetization 

  free energy =  -0.460618406349E+03  energy without entropy=  -0.460353741737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1121
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2754

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2431788E-05  (-0.2417767E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0667282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6919
  0.6919

  free energy =  -0.460618408781E+03  energy without entropy=  -0.460353741217E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8263: real time    0.8265
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9434: real time    0.9736

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1615990E-07  (-0.5102212E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0667282 magnetization 

  free energy =  -0.460618408764E+03  energy without entropy=  -0.460353743854E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.78303  -629.38456  -622.85228    -1.50826     1.98213    -0.11293
  Hartree     4.43558     4.85433     5.28146    -0.34129     0.46955    -0.18933
  E(xc)    -439.79039  -439.78516  -439.74723    -0.02529    -0.02418     0.00320
  Local      23.20525    22.65432    20.13532     0.06302    -1.81109     0.43781
  n-local   378.08696   378.08696   378.08696     0.00000     0.00000     0.00000
  augment    17.19286    17.19286    17.19286     0.00000     0.00000     0.00000
  Kinetic   623.56462   622.70954   620.22397     0.33106     0.20189     0.18450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.00037     8.41681    10.40958    -1.48076     0.81830     0.32325
  in kB       3.45411     2.64288     3.26860    -0.46496     0.25695     0.10150
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.88 kB
  Total+kin.     5.229       4.457       4.962      -0.542       0.304       0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61840876 eV

  energy  without entropy=     -460.35374385  energy(sigma->0) =     -460.48607631
 
 d Force =-0.1080163E-01[-0.263E-01, 0.471E-02]  d Energy =-0.1081752E-01 0.159E-04
 d Force =-0.3445079E-01[-0.671E-01,-0.177E-02]  d Ewald  =-0.3445513E-01 0.434E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.618409  see above
  kinetic energy EKIN   =         8.317546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.42 K)
  nose potential ES     =        -9.109899
  nose kinetic   EPS    =         0.083430
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327332 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5554
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        803.48        792.85

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.987
     LOOP+:  cpu time    5.5945: real time    5.9587


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5345: real time    1.5348
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7108: real time    1.7464

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3514299E-02  (-0.1019669E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0666654 magnetization 

  free energy =  -0.460614894482E+03  energy without entropy=  -0.460350173946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4309746E-05  (-0.4312252E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0666856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.460614898791E+03  energy without entropy=  -0.460350182714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8421: real time    0.8423
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9724: real time    0.9879

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.6350092E-08  (-0.7051851E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0666856 magnetization 

  free energy =  -0.460614898798E+03  energy without entropy=  -0.460350179827E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.89039  -629.27937  -622.83283    -1.42355     1.99666    -0.21107
  Hartree     4.44671     4.86398     5.27595    -0.33287     0.46843    -0.23335
  E(xc)    -439.79009  -439.78482  -439.74657    -0.02684    -0.02436     0.00427
  Local      23.25370    22.57630    20.14753    -0.01154    -1.82612     0.57325
  n-local   378.07890   378.07890   378.07890     0.00000     0.00000     0.00000
  augment    17.19248    17.19248    17.19248     0.00000     0.00000     0.00000
  Kinetic   623.58527   622.67842   620.22177     0.34295     0.19843     0.17421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.96508     8.41440    10.42573    -1.45186     0.81303     0.30732
  in kB       3.44303     2.64212     3.27367    -0.45588     0.25529     0.09650
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.84 kB
  Total+kin.     5.158       4.432       4.938      -0.526       0.308       0.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61489880 eV

  energy  without entropy=     -460.35017983  energy(sigma->0) =     -460.48253931
 
 d Force =-0.3527270E-02[-0.187E-01, 0.116E-01]  d Energy =-0.3509967E-02-0.173E-04
 d Force =-0.1728276E-01[-0.493E-01, 0.148E-01]  d Ewald  =-0.1728653E-01 0.377E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.614899  see above
  kinetic energy EKIN   =         8.158744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.49 K)
  nose potential ES     =        -8.926866
  nose kinetic   EPS    =         0.056721
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326300 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5607
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        803.95        793.09

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
     LOOP+:  cpu time    5.9199: real time    6.2632


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4877: real time    1.4879
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6645: real time    1.7031

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.4091037E-02  (-0.1004256E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0665747 magnetization 

  free energy =  -0.460618989828E+03  energy without entropy=  -0.460354177720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1103
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3763570E-05  (-0.3735592E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0665914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6044
  0.6044

  free energy =  -0.460618993592E+03  energy without entropy=  -0.460354177844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8271: real time    0.8274
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9548: real time    0.9684

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1618673E-07  (-0.6769864E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0665914 magnetization 

  free energy =  -0.460618993575E+03  energy without entropy=  -0.460354181497E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.98329  -629.18015  -622.83968    -1.33582     2.00910    -0.31167
  Hartree     4.45964     4.87159     5.26066    -0.32508     0.46502    -0.27803
  E(xc)    -439.78827  -439.78143  -439.74272    -0.02856    -0.02422     0.00536
  Local      23.29897    22.50105    20.19390    -0.08572    -1.82961     0.71083
  n-local   378.06124   378.06124   378.06124     0.00000     0.00000     0.00000
  augment    17.19167    17.19167    17.19167     0.00000     0.00000     0.00000
  Kinetic   623.58806   622.64725   620.21501     0.36065     0.19027     0.16686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.91654     8.39974    10.42860    -1.41454     0.81056     0.29335
  in kB       3.42779     2.63751     3.27457    -0.44416     0.25452     0.09211
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.69 kB
  total pressure  =      4.81 kB
  Total+kin.     5.093       4.413       4.917      -0.509       0.312       0.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61899358 eV

  energy  without entropy=     -460.35418150  energy(sigma->0) =     -460.48658754
 
 d Force = 0.4076068E-02[-0.109E-01, 0.190E-01]  d Energy = 0.4094778E-02-0.187E-04
 d Force = 0.5409942E-03[-0.311E-01, 0.321E-01]  d Ewald  = 0.5374275E-03 0.357E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.618994  see above
  kinetic energy EKIN   =         8.040934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.83 K)
  nose potential ES     =        -8.780789
  nose kinetic   EPS    =         0.033326
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325523 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5586
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        804.06        793.20

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
     LOOP+:  cpu time    5.8573: real time    6.2270


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4427: real time    1.4429
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6187: real time    1.6571

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1178816E-01  (-0.9471272E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0664390 magnetization 

  free energy =  -0.460630781753E+03  energy without entropy=  -0.460365836987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0707: real time    1.0709
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2627: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2923638E-05  (-0.2904611E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0664515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6318
  0.6318

  free energy =  -0.460630784677E+03  energy without entropy=  -0.460365844693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8295: real time    0.8301
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9636: real time    0.9775

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.6333266E-08  (-0.5168358E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0664515 magnetization 

  free energy =  -0.460630784671E+03  energy without entropy=  -0.460365841860E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0605
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.06114  -629.08774  -622.87283    -1.24587     2.01877    -0.41395
  Hartree     4.47239     4.87836     5.23690    -0.31811     0.45929    -0.32313
  E(xc)    -439.78461  -439.77495  -439.73553    -0.03041    -0.02375     0.00638
  Local      23.34250    22.42822    20.27302    -0.15862    -1.82120     0.84946
  n-local   378.03238   378.03238   378.03238     0.00000     0.00000     0.00000
  augment    17.19049    17.19049    17.19049     0.00000     0.00000     0.00000
  Kinetic   623.57398   622.61621   620.20272     0.38377     0.17750     0.16252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.85449     8.37148    10.41565    -1.36925     0.81060     0.28129
  in kB       3.40830     2.62864     3.27051    -0.42994     0.25453     0.08832
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.78 kB
  Total+kin.     5.033       4.398       4.898      -0.490       0.315       0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63078467 eV

  energy  without entropy=     -460.36584186  energy(sigma->0) =     -460.49831327
 
 d Force = 0.1179153E-01[-0.303E-02, 0.266E-01]  d Energy = 0.1179110E-01 0.439E-06
 d Force = 0.1858257E-01[-0.128E-01, 0.499E-01]  d Ewald  = 0.1857950E-01 0.307E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.630785  see above
  kinetic energy EKIN   =         7.965112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.47 K)
  nose potential ES     =        -8.674579
  nose kinetic   EPS    =         0.015252
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325000 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5586
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        804.49        793.32

    ORTHCH:  cpu time    0.1016: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
     LOOP+:  cpu time    5.8934: real time    6.2394


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1157
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4526: real time    1.4530
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6281: real time    1.6632

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.1946179E-01  (-0.8851522E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0662587 magnetization 

  free energy =  -0.460650246471E+03  energy without entropy=  -0.460385140906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2724

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3111058E-05  (-0.3085933E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0662642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  0.6382

  free energy =  -0.460650249582E+03  energy without entropy=  -0.460385140776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8148: real time    0.8150
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9404: real time    0.9548

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.7928975E-08  (-0.5648055E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0662642 magnetization 

  free energy =  -0.460650249590E+03  energy without entropy=  -0.460385143824E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.12332  -629.00286  -622.93196    -1.15449     2.02505    -0.51718
  Hartree     4.48703     4.88262     5.20375    -0.31209     0.45110    -0.36817
  E(xc)    -439.77877  -439.76564  -439.72500    -0.03237    -0.02302     0.00730
  Local      23.38127    22.36041    20.38551    -0.22949    -1.80065     0.98774
  n-local   377.99780   377.99780   377.99780     0.00000     0.00000     0.00000
  augment    17.18892    17.18892    17.18892     0.00000     0.00000     0.00000
  Kinetic   623.54451   622.58508   620.18379     0.41220     0.16051     0.16094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.78595     8.33484    10.39132    -1.31623     0.81299     0.27063
  in kB       3.38678     2.61714     3.26287    -0.41330     0.25528     0.08498
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.75 kB
  Total+kin.     4.982       4.389       4.884      -0.469       0.319      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65024959 eV

  energy  without entropy=     -460.38514382  energy(sigma->0) =     -460.51769671
 
 d Force = 0.1947707E-01[ 0.473E-02, 0.342E-01]  d Energy = 0.1946492E-01 0.122E-04
 d Force = 0.3642222E-01[ 0.515E-02, 0.677E-01]  d Ewald  = 0.3641949E-01 0.273E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1946


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.650250  see above
  kinetic energy EKIN   =         7.931701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.43 K)
  nose potential ES     =        -8.610107
  nose kinetic   EPS    =         0.003906
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324750 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5600
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        805.12        793.32

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.993
     LOOP+:  cpu time    5.8036: real time    6.1432


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5692: real time    1.5694
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7448: real time    1.7911

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2689445E-01  (-0.8658574E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660279 magnetization 

  free energy =  -0.460677144032E+03  energy without entropy=  -0.460411841372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0588: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2323: real time    1.2582

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5809103E-05  (-0.5797670E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  0.7586

  free energy =  -0.460677149841E+03  energy without entropy=  -0.460411852441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9281: real time    0.9284
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0419: real time    1.0703

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4847016E-07  (-0.9687882E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660276 magnetization 

  free energy =  -0.460677149889E+03  energy without entropy=  -0.460411849335E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.16913  -628.92613  -623.01651    -1.06244     2.02734    -0.62070
  Hartree     4.50183     4.88544     5.16293    -0.30709     0.44044    -0.41296
  E(xc)    -439.77041  -439.75396  -439.71137    -0.03441    -0.02204     0.00806
  Local      23.41610    22.29725    20.52898    -0.29762    -1.76780     1.12469
  n-local   377.94939   377.94939   377.94939     0.00000     0.00000     0.00000
  augment    17.18697    17.18697    17.18697     0.00000     0.00000     0.00000
  Kinetic   623.50095   622.55391   620.15758     0.44550     0.13950     0.16216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.70422     8.28138    10.34648    -1.25606     0.81744     0.26125
  in kB       3.36112     2.60035     3.24879    -0.39440     0.25668     0.08203
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.73 kB
  Total+kin.     4.935       4.385       4.870      -0.446       0.322      -0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67714989 eV

  energy  without entropy=     -460.41184934  energy(sigma->0) =     -460.54449961
 
 d Force = 0.2689281E-01[ 0.121E-01, 0.417E-01]  d Energy = 0.2690030E-01-0.749E-05
 d Force = 0.5363847E-01[ 0.222E-01, 0.850E-01]  d Ewald  = 0.5363586E-01 0.261E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.677150  see above
  kinetic energy EKIN   =         7.940540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.71 K)
  nose potential ES     =        -8.588199
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324807 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5673
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        804.30        793.91

    ORTHCH:  cpu time    0.1027: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.995
     LOOP+:  cpu time    6.0128: real time    6.4051


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5869: real time    1.5871
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7634: real time    1.7987

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3383568E-01  (-0.8832872E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0657524 magnetization 

  free energy =  -0.460710985519E+03  energy without entropy=  -0.460445464994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0609: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7265062E-05  (-0.7246318E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0657489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6683
  0.6683

  free energy =  -0.460710992784E+03  energy without entropy=  -0.460445470188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9301: real time    0.9302
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0602: real time    1.0732

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7040899E-07  (-0.1057229E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0657489 magnetization 

  free energy =  -0.460710992855E+03  energy without entropy=  -0.460445472969E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.19785  -628.85810  -623.12563    -0.97048     2.02505    -0.72388
  Hartree     4.51930     4.88511     5.11327    -0.30330     0.42727    -0.45705
  E(xc)    -439.75935  -439.74042  -439.69512    -0.03655    -0.02084     0.00869
  Local      23.44321    22.24117    20.70381    -0.36233    -1.72267     1.25912
  n-local   377.89318   377.89318   377.89318     0.00000     0.00000     0.00000
  augment    17.18469    17.18469    17.18469     0.00000     0.00000     0.00000
  Kinetic   623.44501   622.52283   620.12356     0.48352     0.11497     0.16586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.61670     8.21697    10.28627    -1.18914     0.82378     0.25273
  in kB       3.33364     2.58013     3.22988    -0.37339     0.25867     0.07936
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.67 kB
  total pressure  =      4.71 kB
  Total+kin.     4.897       4.386       4.860      -0.423       0.326      -0.022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71099285 eV

  energy  without entropy=     -460.44547297  energy(sigma->0) =     -460.57823291
 
 d Force = 0.3386297E-01[ 0.190E-01, 0.488E-01]  d Energy = 0.3384297E-01 0.200E-04
 d Force = 0.6981551E-01[ 0.381E-01, 0.102E+00]  d Ewald  = 0.6981322E-01 0.229E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.710993  see above
  kinetic energy EKIN   =         7.990987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.28 K)
  nose potential ES     =        -8.608635
  nose kinetic   EPS    =         0.003518
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325124 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5954
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        804.30        794.14

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    6.0588: real time    6.4483


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6117: real time    1.6120
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7880: real time    1.8243

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4022725E-01  (-0.8297832E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0654343 magnetization 

  free energy =  -0.460751220035E+03  energy without entropy=  -0.460485454020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0498: real time    1.0500
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2399: real time    1.2595

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6564135E-05  (-0.6547384E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0654219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.5982

  free energy =  -0.460751226599E+03  energy without entropy=  -0.460485465153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1069: real time    0.1257
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9170: real time    0.9172
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0523: real time    1.0723

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4798449E-07  (-0.9213165E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0654219 magnetization 

  free energy =  -0.460751226647E+03  energy without entropy=  -0.460485462646E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.20870  -628.79921  -623.25822    -0.87935     2.01767    -0.82615
  Hartree     4.53740     4.88298     5.05724    -0.30088     0.41165    -0.50018
  E(xc)    -439.74578  -439.72540  -439.67700    -0.03877    -0.01943     0.00918
  Local      23.46358    22.19130    20.90619    -0.42284    -1.66539     1.38996
  n-local   377.83252   377.83252   377.83252     0.00000     0.00000     0.00000
  augment    17.18203    17.18203    17.18203     0.00000     0.00000     0.00000
  Kinetic   623.37803   622.49217   620.08152     0.52571     0.08710     0.17206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.52759     8.14490    10.21279    -1.11613     0.83161     0.24487
  in kB       3.30566     2.55749     3.20681    -0.35046     0.26112     0.07689
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      4.70 kB
  Total+kin.     4.868       4.394       4.852      -0.398       0.329      -0.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75122665 eV

  energy  without entropy=     -460.48546265  energy(sigma->0) =     -460.61834465
 
 d Force = 0.4023066E-01[ 0.251E-01, 0.554E-01]  d Energy = 0.4023379E-01-0.313E-05
 d Force = 0.8454832E-01[ 0.523E-01, 0.117E+00]  d Ewald  = 0.8454660E-01 0.172E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.751227  see above
  kinetic energy EKIN   =         8.081930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.10 K)
  nose potential ES     =        -8.670171
  nose kinetic   EPS    =         0.013729
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325739 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5602
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        804.53        793.79

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0728: real time    6.4377


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5867: real time    1.5869
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7629: real time    1.7993

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4570716E-01  (-0.7718431E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650720 magnetization 

  free energy =  -0.460796933761E+03  energy without entropy=  -0.460530907840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0725: real time    1.0727
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5288833E-05  (-0.5254472E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.460796939049E+03  energy without entropy=  -0.460530910623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8664: real time    0.8666
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    1.0073

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3976493E-07  (-0.8316751E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650582 magnetization 

  free energy =  -0.460796939089E+03  energy without entropy=  -0.460530913737E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.20085  -628.74982  -623.41287    -0.78978     2.00470    -0.92694
  Hartree     4.55864     4.87756     4.99382    -0.29992     0.39358    -0.54201
  E(xc)    -439.73013  -439.70908  -439.65786    -0.04112    -0.01783     0.00954
  Local      23.47322    22.14966    21.13575    -0.47863    -1.59618     1.51628
  n-local   377.75665   377.75665   377.75665     0.00000     0.00000     0.00000
  augment    17.17908    17.17908    17.17908     0.00000     0.00000     0.00000
  Kinetic   623.30199   622.46222   620.03156     0.57181     0.05643     0.18049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42711     8.05478    10.11463    -1.03764     0.84070     0.23737
  in kB       3.27411     2.52920     3.17599    -0.32582     0.26398     0.07453
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.70 kB
  Total+kin.     4.844       4.404       4.844      -0.373       0.332      -0.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79693909 eV

  energy  without entropy=     -460.53091374  energy(sigma->0) =     -460.66392641
 
 d Force = 0.4572066E-01[ 0.302E-01, 0.612E-01]  d Energy = 0.4571244E-01 0.822E-05
 d Force = 0.9742868E-01[ 0.645E-01, 0.130E+00]  d Ewald  = 0.9742726E-01 0.142E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.796939  see above
  kinetic energy EKIN   =         8.211623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.13 K)
  nose potential ES     =        -8.770560
  nose kinetic   EPS    =         0.029274
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326602 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.5640
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6403.87 KBytes
  max/ min on nodes  :        804.45        794.26

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    6.0060: real time    6.3594


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1223
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5641: real time    1.5646
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7396: real time    1.7819

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5017122E-01  (-0.7676191E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0646835 magnetization 

  free energy =  -0.460847110270E+03  energy without entropy=  -0.460580805470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0495: real time    1.0497
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2306: real time    1.2563

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5844312E-05  (-0.5802285E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0646638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6271
  0.6271

  free energy =  -0.460847116115E+03  energy without entropy=  -0.460580816256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8953: real time    0.8955
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0233: real time    1.0406

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3600508E-07  (-0.9665686E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0646638 magnetization 

  free energy =  -0.460847116151E+03  energy without entropy=  -0.460580813526E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.17348  -628.71020  -623.58791    -0.70250     1.98574    -1.02571
  Hartree     4.58190     4.86983     4.92513    -0.30049     0.37313    -0.58226
  E(xc)    -439.71301  -439.69147  -439.63861    -0.04358    -0.01607     0.00977
  Local      23.47197    22.11545    21.38855    -0.52910    -1.51545     1.63712
  n-local   377.68516   377.68516   377.68516     0.00000     0.00000     0.00000
  augment    17.17593    17.17593    17.17593     0.00000     0.00000     0.00000
  Kinetic   623.21847   622.43350   619.97411     0.62122     0.02333     0.19110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33543     7.96670    10.01085    -0.95446     0.85068     0.23002
  in kB       3.24532     2.50154     3.14340    -0.29970     0.26711     0.07223
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.70 kB
  Total+kin.     4.833       4.424       4.840      -0.347       0.335      -0.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84711615 eV

  energy  without entropy=     -460.58081353  energy(sigma->0) =     -460.71396484
 
 d Force = 0.5019045E-01[ 0.344E-01, 0.660E-01]  d Energy = 0.5017706E-01 0.134E-04
 d Force = 0.1080591E+00[ 0.743E-01, 0.142E+00]  d Ewald  = 0.1080582E+00 0.986E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.847116  see above
  kinetic energy EKIN   =         8.377729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.29 K)
  nose potential ES     =        -8.906599
  nose kinetic   EPS    =         0.048291
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327695 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5734
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        804.10        794.57

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9824: real time    6.3809


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5524: real time    1.5527
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7285: real time    1.7644

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.5342655E-01  (-0.7395946E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0642746 magnetization 

  free energy =  -0.460900542663E+03  energy without entropy=  -0.460633953733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0814: real time    1.0816
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2936

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5334089E-05  (-0.5297328E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0642503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140

  free energy =  -0.460900547997E+03  energy without entropy=  -0.460633956855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8960: real time    0.8963
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0179: real time    1.0365

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4961339E-07  (-0.8672526E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0642503 magnetization 

  free energy =  -0.460900548047E+03  energy without entropy=  -0.460633959735E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.12574  -628.68054  -623.78137    -0.61822     1.96043    -1.12192
  Hartree     4.60912     4.85859     4.85083    -0.30268     0.35035    -0.62060
  E(xc)    -439.69493  -439.67250  -439.61992    -0.04614    -0.01415     0.00987
  Local      23.45625    22.09029    21.66288    -0.57369    -1.42376     1.75152
  n-local   377.60318   377.60318   377.60318     0.00000     0.00000     0.00000
  augment    17.17265    17.17265    17.17265     0.00000     0.00000     0.00000
  Kinetic   623.12965   622.40627   619.90981     0.67352    -0.01147     0.20361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23869     7.86645     9.88657    -0.86721     0.86141     0.22248
  in kB       3.21494     2.47006     3.10438    -0.27230     0.27048     0.06986
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.70 kB
  Total+kin.     4.828       4.447       4.836      -0.320       0.337      -0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90054805 eV

  energy  without entropy=     -460.63395973  energy(sigma->0) =     -460.76725389
 
 d Force = 0.5346672E-01[ 0.372E-01, 0.698E-01]  d Energy = 0.5343190E-01 0.348E-04
 d Force = 0.1160467E+00[ 0.813E-01, 0.151E+00]  d Ewald  = 0.1160464E+00 0.292E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.900548  see above
  kinetic energy EKIN   =         8.577175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.49 K)
  nose potential ES     =        -9.074187
  nose kinetic   EPS    =         0.068585
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328975 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5645
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        804.92        794.02

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    6.0061: real time    6.3827


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5302: real time    1.5304
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7059: real time    1.7438

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.5541539E-01  (-0.7457781E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638534 magnetization 

  free energy =  -0.460955963383E+03  energy without entropy=  -0.460689080375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1610
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2565: real time    1.3153

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6651974E-05  (-0.6624834E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.460955970035E+03  energy without entropy=  -0.460689092991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1070: real time    0.1307
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8883: real time    0.8885
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0237: real time    1.0482

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5197944E-07  (-0.1092936E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638204 magnetization 

  free energy =  -0.460955970087E+03  energy without entropy=  -0.460689089980E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.05680  -628.66092  -623.99097    -0.53767     1.92850    -1.21505
  Hartree     4.63947     4.84499     4.77333    -0.30656     0.32545    -0.65678
  E(xc)    -439.67599  -439.65228  -439.60211    -0.04870    -0.01209     0.00987
  Local      23.42539    22.07311    21.95376    -0.61180    -1.32193     1.85858
  n-local   377.51598   377.51598   377.51598     0.00000     0.00000     0.00000
  augment    17.16926    17.16926    17.16926     0.00000     0.00000     0.00000
  Kinetic   623.03722   622.38134   619.83969     0.72805    -0.04754     0.21807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14304     7.75999     9.74745    -0.77669     0.87238     0.21469
  in kB       3.18491     2.43663     3.06070    -0.24388     0.27393     0.06741
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.71 kB
  Total+kin.     4.831       4.476       4.833      -0.294       0.339      -0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95597009 eV

  energy  without entropy=     -460.68908998  energy(sigma->0) =     -460.82253003
 
 d Force = 0.5542027E-01[ 0.387E-01, 0.722E-01]  d Energy = 0.5542204E-01-0.177E-05
 d Force = 0.1210267E+00[ 0.851E-01, 0.157E+00]  d Ewald  = 0.1210273E+00-0.615E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.955970  see above
  kinetic energy EKIN   =         8.806059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.60 K)
  nose potential ES     =        -9.268398
  nose kinetic   EPS    =         0.087844
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330465 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3809: real time    0.6155
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        805.16        793.79

    ORTHCH:  cpu time    0.1016: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
     LOOP+:  cpu time    5.9856: real time    6.4497


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6044: real time    1.6047
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7807: real time    1.8190

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5594954E-01  (-0.6954241E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634203 magnetization 

  free energy =  -0.461011919570E+03  energy without entropy=  -0.460744748324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1213: real time    0.1376
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0701: real time    1.0704
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2844: real time    1.3025

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5200523E-05  (-0.5160775E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0633834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6484
  0.6484

  free energy =  -0.461011924771E+03  energy without entropy=  -0.460744751126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8724: real time    0.8727
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9980: real time    1.0174

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4083040E-07  (-0.7789777E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0633834 magnetization 

  free energy =  -0.461011924812E+03  energy without entropy=  -0.460744754025E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.96588  -628.65135  -624.21412    -0.46157     1.88979    -1.30457
  Hartree     4.67495     4.82782     4.69248    -0.31217     0.29850    -0.69042
  E(xc)    -439.65610  -439.63119  -439.58509    -0.05117    -0.00994     0.00982
  Local      23.37557    22.06558    22.25848    -0.64301    -1.21083     1.95741
  n-local   377.42559   377.42559   377.42559     0.00000     0.00000     0.00000
  augment    17.16582    17.16582    17.16582     0.00000     0.00000     0.00000
  Kinetic   622.94358   622.35867   619.76522     0.78416    -0.08412     0.23422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05204     7.64945     9.59688    -0.68376     0.88340     0.20646
  in kB       3.15634     2.40192     3.01342    -0.21470     0.27739     0.06483
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.73 kB
  Total+kin.     4.842       4.508       4.830      -0.267       0.340      -0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01192481 eV

  energy  without entropy=     -460.74475403  energy(sigma->0) =     -460.87833942
 
 d Force = 0.5597048E-01[ 0.387E-01, 0.733E-01]  d Energy = 0.5595472E-01 0.158E-04
 d Force = 0.1226606E+00[ 0.854E-01, 0.160E+00]  d Ewald  = 0.1226620E+00-0.142E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.011925  see above
  kinetic energy EKIN   =         9.059570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.48 K)
  nose potential ES     =        -9.483583
  nose kinetic   EPS    =         0.103861
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332076 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3804: real time    0.6233
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        805.08        794.30

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
     LOOP+:  cpu time    6.0567: real time    6.4995


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5031: real time    1.5033
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6785: real time    1.7161

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.5492867E-01  (-0.6922215E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0629864 magnetization 

  free energy =  -0.461066853445E+03  energy without entropy=  -0.460799394414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0822: real time    1.0824
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2701: real time    1.2842

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5354067E-05  (-0.5320504E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0629452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792

  free energy =  -0.461066858799E+03  energy without entropy=  -0.460799403280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1116
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9174: real time    0.9179
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0345: real time    1.0590

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4604772E-07  (-0.9372543E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0629452 magnetization 

  free energy =  -0.461066858845E+03  energy without entropy=  -0.460799401104E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.85233  -628.65172  -624.44797    -0.39062     1.84423    -1.38996
  Hartree     4.71493     4.80836     4.61081    -0.31960     0.26985    -0.72128
  E(xc)    -439.63524  -439.60995  -439.56844    -0.05349    -0.00772     0.00976
  Local      23.30589    22.06664    22.57112    -0.66676    -1.09167     2.04716
  n-local   377.34463   377.34463   377.34463     0.00000     0.00000     0.00000
  augment    17.16236    17.16236    17.16236     0.00000     0.00000     0.00000
  Kinetic   622.85045   622.33864   619.68848     0.84112    -0.12068     0.25203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.97920     7.54747     9.44950    -0.58935     0.89402     0.19771
  in kB       3.13346     2.36990     2.96714    -0.18505     0.28072     0.06208
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.75 kB
  Total+kin.     4.866       4.548       4.832      -0.242       0.341      -0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06685885 eV

  energy  without entropy=     -460.79940110  energy(sigma->0) =     -460.93312997
 
 d Force = 0.5492350E-01[ 0.370E-01, 0.728E-01]  d Energy = 0.5493403E-01-0.105E-04
 d Force = 0.1206537E+00[ 0.820E-01, 0.159E+00]  d Ewald  = 0.1206558E+00-0.210E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.066859  see above
  kinetic energy EKIN   =         9.331757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.93 K)
  nose potential ES     =        -9.713482
  nose kinetic   EPS    =         0.114771
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333812 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5720
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        805.35        794.53

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.9773: real time    6.3463


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4328: real time    1.4332
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6084: real time    1.6480

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.5216834E-01  (-0.6746190E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0625635 magnetization 

  free energy =  -0.461119027143E+03  energy without entropy=  -0.460851294977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1039: real time    1.1041
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2906: real time    1.3083

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.3589907E-05  (-0.3536802E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0625233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.461119030733E+03  energy without entropy=  -0.460851296396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8841: real time    0.8843
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0116: real time    1.0255

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1553417E-07  (-0.7273096E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0625233 magnetization 

  free energy =  -0.461119030748E+03  energy without entropy=  -0.460851299426E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.71564  -628.66180  -624.68933    -0.32552     1.79192    -1.47070
  Hartree     4.76111     4.78542     4.52845    -0.32884     0.23978    -0.74902
  E(xc)    -439.61385  -439.58940  -439.55165    -0.05564    -0.00543     0.00969
  Local      23.21300    22.07788    22.88791    -0.68267    -0.96586     2.12696
  n-local   377.26606   377.26606   377.26606     0.00000     0.00000     0.00000
  augment    17.15902    17.15902    17.15902     0.00000     0.00000     0.00000
  Kinetic   622.76035   622.32119   619.61172     0.89813    -0.15639     0.27132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91855     7.44687     9.30069    -0.49455     0.90402     0.18826
  in kB       3.11442     2.33831     2.92041    -0.15529     0.28386     0.05911
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.77 kB
  Total+kin.     4.898       4.592       4.834      -0.217       0.341      -0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11903075 eV

  energy  without entropy=     -460.85129943  energy(sigma->0) =     -460.98516509
 
 d Force = 0.5216489E-01[ 0.336E-01, 0.707E-01]  d Energy = 0.5217190E-01-0.702E-05
 d Force = 0.1147616E+00[ 0.747E-01, 0.155E+00]  d Ewald  = 0.1147645E+00-0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.119031  see above
  kinetic energy EKIN   =         9.615542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.75 K)
  nose potential ES     =        -9.951377
  nose kinetic   EPS    =         0.119268
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335597 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.5681
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        806.02        794.69

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9040: real time    6.2609


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1193
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5292: real time    1.5295
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7055: real time    1.7440

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4764473E-01  (-0.7120879E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621729 magnetization 

  free energy =  -0.461166675464E+03  energy without entropy=  -0.460898687610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1158: real time    0.1308
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0699: real time    1.0701
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2785: real time    1.2953

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4762953E-05  (-0.4729633E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536

  free energy =  -0.461166680227E+03  energy without entropy=  -0.460898695607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8377: real time    0.8379
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9657: real time    0.9818

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3085552E-07  (-0.8263557E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621258 magnetization 

  free energy =  -0.461166680258E+03  energy without entropy=  -0.460898693770E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2260: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.55555  -628.68127  -624.93481    -0.26695     1.73308    -1.54625
  Hartree     4.81316     4.76020     4.44795    -0.33992     0.20864    -0.77351
  E(xc)    -439.59296  -439.57022  -439.53442    -0.05761    -0.00303     0.00958
  Local      23.09602    22.09808    23.20230    -0.69031    -0.83498     2.19621
  n-local   377.18932   377.18932   377.18932     0.00000     0.00000     0.00000
  augment    17.15586    17.15586    17.15586     0.00000     0.00000     0.00000
  Kinetic   622.67446   622.30665   619.53811     0.95420    -0.19045     0.29213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86882     7.34712     9.15281    -0.40059     0.91326     0.17816
  in kB       3.09880     2.30699     2.87398    -0.12578     0.28676     0.05594
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.80 kB
  Total+kin.     4.937       4.636       4.838      -0.193       0.341      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16668026 eV

  energy  without entropy=     -460.89869377  energy(sigma->0) =     -461.03268701
 
 d Force = 0.4764828E-01[ 0.285E-01, 0.668E-01]  d Energy = 0.4764951E-01-0.123E-05
 d Force = 0.1048351E+00[ 0.633E-01, 0.146E+00]  d Ewald  = 0.1048392E+00-0.415E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.166680  see above
  kinetic energy EKIN   =         9.902792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.67 K)
  nose potential ES     =       -10.190265
  nose kinetic   EPS    =         0.116772
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337381 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3751: real time    0.5636
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        805.35        794.96

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9225: real time    6.2815


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.3939: real time    1.3941
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5688: real time    1.6074

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.4134163E-01  (-0.7411870E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618078 magnetization 

  free energy =  -0.461208021857E+03  energy without entropy=  -0.460939811119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0674: real time    1.0676
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2566: real time    1.2746

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2913429E-05  (-0.2868450E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0617612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  0.6447

  free energy =  -0.461208024771E+03  energy without entropy=  -0.460939811961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8496: real time    0.8498
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9766: real time    0.9913

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1211265E-07  (-0.5381249E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0617612 magnetization 

  free energy =  -0.461208024783E+03  energy without entropy=  -0.460939814535E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2257: real time    0.2261
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.37201  -628.70969  -625.18077    -0.21551     1.66811    -1.61613
  Hartree     4.87234     4.73193     4.36997    -0.35270     0.17675    -0.79436
  E(xc)    -439.57378  -439.55290  -439.51678    -0.05942    -0.00052     0.00939
  Local      22.95254    22.12811    23.50948    -0.68947    -0.70087     2.25405
  n-local   377.11768   377.11768   377.11768     0.00000     0.00000     0.00000
  augment    17.15296    17.15296    17.15296     0.00000     0.00000     0.00000
  Kinetic   622.59469   622.29490   619.47082     1.00828    -0.22190     0.31419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.83293     7.25149     9.01186    -0.30882     0.92157     0.16714
  in kB       3.08753     2.27696     2.82972    -0.09697     0.28937     0.05248
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.84 kB
  Total+kin.     4.983       4.681       4.842      -0.170       0.339      -0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20802478 eV

  energy  without entropy=     -460.93981454  energy(sigma->0) =     -461.07391966
 
 d Force = 0.4135153E-01[ 0.215E-01, 0.612E-01]  d Energy = 0.4134452E-01 0.700E-05
 d Force = 0.9083860E-01[ 0.478E-01, 0.134E+00]  d Ewald  = 0.9084353E-01-0.492E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.208025  see above
  kinetic energy EKIN   =        10.184447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.43 K)
  nose potential ES     =       -10.423058
  nose kinetic   EPS    =         0.107527
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339109 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3748: real time    0.5640
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        805.43        794.57

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.7710: real time    6.1328


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1286
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4188: real time    1.4190
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5953: real time    1.6438

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.3325928E-01  (-0.7880355E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614839 magnetization 

  free energy =  -0.461241284051E+03  energy without entropy=  -0.460972886300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0571: real time    1.0573
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2645

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3655349E-05  (-0.3606814E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  0.6093

  free energy =  -0.461241287706E+03  energy without entropy=  -0.460972893949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9191: real time    0.9193
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0314: real time    1.0666

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1129638E-07  (-0.7790181E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614365 magnetization 

  free energy =  -0.461241287718E+03  energy without entropy=  -0.460972891354E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.16534  -628.74652  -625.42347    -0.17180     1.59757    -1.67984
  Hartree     4.93843     4.70155     4.29680    -0.36715     0.14461    -0.81145
  E(xc)    -439.55708  -439.53792  -439.49935    -0.06104     0.00199     0.00905
  Local      22.78199    22.16687    23.80292    -0.67985    -0.56555     2.29998
  n-local   377.05362   377.05362   377.05362     0.00000     0.00000     0.00000
  augment    17.15038    17.15038    17.15038     0.00000     0.00000     0.00000
  Kinetic   622.52194   622.28620   619.41328     1.05925    -0.24987     0.33747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81245     7.16270     8.88268    -0.22060     0.92874     0.15522
  in kB       3.08111     2.24908     2.78916    -0.06927     0.29162     0.04874
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.87 kB
  Total+kin.     5.033       4.725       4.847      -0.149       0.337      -0.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24128772 eV

  energy  without entropy=     -460.97289135  energy(sigma->0) =     -461.10708954
 
 d Force = 0.3325788E-01[ 0.128E-01, 0.537E-01]  d Energy = 0.3326294E-01-0.505E-05
 d Force = 0.7285375E-01[ 0.284E-01, 0.117E+00]  d Ewald  = 0.7285995E-01-0.620E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.241288  see above
  kinetic energy EKIN   =        10.450752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.70 K)
  nose potential ES     =       -10.642808
  nose kinetic   EPS    =         0.092600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340744 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3787: real time    0.5883
    FEWALD:  cpu time    0.0236: real time    0.0243

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        805.47        794.57

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.8642: real time    6.2813


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4843: real time    1.4845
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6602: real time    1.6964

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.2347397E-01  (-0.8463286E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612060 magnetization 

  free energy =  -0.461264761676E+03  energy without entropy=  -0.460996228071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0609: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2753

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4344847E-05  (-0.4308206E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0611631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7246
  0.7246

  free energy =  -0.461264766021E+03  energy without entropy=  -0.460996230985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8396: real time    0.8398
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9657: real time    0.9824

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3246259E-07  (-0.7834438E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0611631 magnetization 

  free energy =  -0.461264766054E+03  energy without entropy=  -0.460996232775E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.93625  -628.79109  -625.65911    -0.13631     1.52221    -1.73694
  Hartree     5.01241     4.66837     4.22929    -0.38321     0.11269    -0.82447
  E(xc)    -439.54290  -439.52597  -439.48322    -0.06248     0.00434     0.00854
  Local      22.58260    22.21516    24.07765    -0.66129    -0.43122     2.33339
  n-local   377.00025   377.00025   377.00025     0.00000     0.00000     0.00000
  augment    17.14823    17.14823    17.14823     0.00000     0.00000     0.00000
  Kinetic   622.45811   622.28002   619.36884     1.10599    -0.27347     0.36160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81095     7.08348     8.77043    -0.13730     0.93456     0.14211
  in kB       3.08063     2.22421     2.75391    -0.04311     0.29345     0.04462
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.90 kB
  Total+kin.     5.088       4.765       4.852      -0.131       0.335      -0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26476605 eV

  energy  without entropy=     -460.99623277  energy(sigma->0) =     -461.13049941
 
 d Force = 0.2347273E-01[ 0.243E-02, 0.445E-01]  d Energy = 0.2347834E-01-0.560E-05
 d Force = 0.5110916E-01[ 0.530E-02, 0.969E-01]  d Ewald  = 0.5111634E-01-0.718E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.264766  see above
  kinetic energy EKIN   =        10.691726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.19 K)
  nose potential ES     =       -10.842947
  nose kinetic   EPS    =         0.073772
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342214 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3797: real time    0.5921
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        805.27        794.73

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    5.8531: real time    6.2635


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4178: real time    1.4181
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5934: real time    1.6324

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.1217351E-01  (-0.8324576E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609882 magnetization 

  free energy =  -0.461276939528E+03  energy without entropy=  -0.461008324286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2659

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3996611E-05  (-0.3932971E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.5812

  free energy =  -0.461276943525E+03  energy without entropy=  -0.461008334837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1085
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8511: real time    0.8513
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9750: real time    0.9890

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1034778E-07  (-0.9297486E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609496 magnetization 

  free energy =  -0.461276943515E+03  energy without entropy=  -0.461008330603E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0051: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.68585  -628.84265  -625.88396    -0.10946     1.44296    -1.78708
  Hartree     5.09383     4.63367     4.16946    -0.40071     0.08154    -0.83340
  E(xc)    -439.53072  -439.51789  -439.46963    -0.06373     0.00639     0.00788
  Local      22.35460    22.27147    24.32759    -0.63385    -0.30013     2.35404
  n-local   376.96449   376.96449   376.96449     0.00000     0.00000     0.00000
  augment    17.14656    17.14656    17.14656     0.00000     0.00000     0.00000
  Kinetic   622.40378   622.27652   619.34098     1.14754    -0.29198     0.38642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.83519     7.02067     8.68400    -0.06021     0.93878     0.12786
  in kB       3.08825     2.20449     2.72677    -0.01891     0.29478     0.04015
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.94 kB
  Total+kin.     5.146       4.803       4.858      -0.114       0.331      -0.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27694351 eV

  energy  without entropy=     -461.00833060  energy(sigma->0) =     -461.14263706
 
 d Force = 0.1215504E-01[-0.945E-02, 0.338E-01]  d Energy = 0.1217746E-01-0.224E-04
 d Force = 0.2599369E-01[-0.210E-01, 0.730E-01]  d Ewald  = 0.2600179E-01-0.810E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.276944  see above
  kinetic energy EKIN   =        10.897676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.59 K)
  nose potential ES     =       -11.017532
  nose kinetic   EPS    =         0.053322
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343477 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.5929
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        805.12        794.92

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    5.7963: real time    6.1967


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4021: real time    1.4024
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5794: real time    1.6170

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.4475294E-03  (-0.8628646E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608394 magnetization 

  free energy =  -0.461276495996E+03  energy without entropy=  -0.461007874810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1087
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0491: real time    1.0493
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2353: real time    1.2518

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3901836E-05  (-0.3857283E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  0.6360

  free energy =  -0.461276499897E+03  energy without entropy=  -0.461007875558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1128
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8722: real time    0.8724
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9980: real time    1.0133

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1880562E-07  (-0.7917911E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608089 magnetization 

  free energy =  -0.461276499916E+03  energy without entropy=  -0.461007877885E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.41571  -628.90038  -626.09442    -0.09158     1.36089    -1.82994
  Hartree     5.18315     4.59647     4.11814    -0.41944     0.05168    -0.83797
  E(xc)    -439.52058  -439.51425  -439.45949    -0.06476     0.00809     0.00710
  Local      22.09768    22.33681    24.54817    -0.59787    -0.17470     2.36149
  n-local   376.93815   376.93815   376.93815     0.00000     0.00000     0.00000
  augment    17.14547    17.14547    17.14547     0.00000     0.00000     0.00000
  Kinetic   622.36021   622.27505   619.33261     1.18298    -0.30456     0.41162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.87687     6.96583     8.61713     0.00933     0.94141     0.11228
  in kB       3.10133     2.18727     2.70578     0.00293     0.29560     0.03526
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      4.97 kB
  Total+kin.     5.205       4.833       4.862      -0.101       0.327      -0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27649992 eV

  energy  without entropy=     -461.00787789  energy(sigma->0) =     -461.14218890
 
 d Force =-0.4602107E-03[-0.225E-01, 0.216E-01]  d Energy =-0.4435984E-03-0.166E-04
 d Force =-0.1952512E-02[-0.499E-01, 0.460E-01]  d Ewald  =-0.1943870E-02-0.864E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.276500  see above
  kinetic energy EKIN   =        11.059814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.62 K)
  nose potential ES     =       -11.161485
  nose kinetic   EPS    =         0.033718
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344453 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.6073
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        805.70        794.02

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.7943: real time    6.2093


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3934: real time    1.3938
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5688: real time    1.6065

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.1400586E-01  (-0.9584258E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0607728 magnetization 

  free energy =  -0.461262494042E+03  energy without entropy=  -0.460993943045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0592: real time    1.0596
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3639806E-05  (-0.3585437E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0607449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.461262497682E+03  energy without entropy=  -0.460993951025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8106: real time    0.8107
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9311: real time    0.9540

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.3499417E-07  (-0.9101695E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0607449 magnetization 

  free energy =  -0.461262497647E+03  energy without entropy=  -0.460993946819E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12790  -628.96341  -626.28718    -0.08287     1.27725    -1.86531
  Hartree     5.27989     4.55800     4.07693    -0.43921     0.02364    -0.83834
  E(xc)    -439.51350  -439.51500  -439.45328    -0.06550     0.00948     0.00619
  Local      21.81341    22.40936    24.73436    -0.55371    -0.05722     2.35587
  n-local   376.92509   376.92509   376.92509     0.00000     0.00000     0.00000
  augment    17.14500    17.14500    17.14500     0.00000     0.00000     0.00000
  Kinetic   622.32708   622.27617   619.34652     1.21160    -0.31072     0.43705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93759     6.92371     8.57596     0.07030     0.94243     0.09546
  in kB       3.12040     2.17404     2.69285     0.02207     0.29592     0.02997
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      4.99 kB
  Total+kin.     5.262       4.853       4.863      -0.089       0.323      -0.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26249765 eV

  energy  without entropy=     -460.99394682  energy(sigma->0) =     -461.12822223
 
 d Force =-0.1401937E-01[-0.364E-01, 0.835E-02]  d Energy =-0.1400227E-01-0.171E-04
 d Force =-0.3202972E-01[-0.807E-01, 0.166E-01]  d Ewald  =-0.3202043E-01-0.929E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.262498  see above
  kinetic energy EKIN   =        11.170928
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.07 K)
  nose potential ES     =       -11.270810
  nose kinetic   EPS    =         0.017276
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345104 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5319
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        806.02        793.40

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time    5.7297: real time    6.0599


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4473: real time    1.4475
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6224: real time    1.6584

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.2813526E-01  (-0.1112710E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607773 magnetization 

  free energy =  -0.461234362419E+03  energy without entropy=  -0.460965975580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1140
    SETDIJ:  cpu time    0.0265: real time    0.0310
     EDDAV:  cpu time    1.0607: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2731

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4660903E-05  (-0.4625745E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172

  free energy =  -0.461234367080E+03  energy without entropy=  -0.460965977400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8554: real time    0.8556
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9821: real time    0.9973

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1259377E-07  (-0.9064225E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607547 magnetization 

  free energy =  -0.461234367092E+03  energy without entropy=  -0.460965979496E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.82485  -629.03089  -626.45934    -0.08341     1.19338    -1.89308
  Hartree     5.38383     4.51745     4.04647    -0.45980    -0.00208    -0.83436
  E(xc)    -439.51133  -439.51917  -439.45114    -0.06592     0.01064     0.00518
  Local      21.50361    22.48946    24.88261    -0.50199     0.05000     2.33708
  n-local   376.92668   376.92668   376.92668     0.00000     0.00000     0.00000
  augment    17.14512    17.14512    17.14512     0.00000     0.00000     0.00000
  Kinetic   622.30430   622.27956   619.38468     1.23280    -0.30988     0.46229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01586     6.89671     8.56358     0.12168     0.94206     0.07712
  in kB       3.14498     2.16556     2.68896     0.03821     0.29581     0.02421
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.01 kB
  Total+kin.     5.316       4.865       4.863      -0.081       0.318      -0.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23436709 eV

  energy  without entropy=     -460.96597950  energy(sigma->0) =     -461.10017329
 
 d Force =-0.2817995E-01[-0.508E-01,-0.559E-02]  d Energy =-0.2813055E-01-0.494E-04
 d Force =-0.6342897E-01[-0.113E+00,-0.143E-01]  d Ewald  =-0.6341932E-01-0.966E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1413: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.234367  see above
  kinetic energy EKIN   =        11.225889
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.78 K)
  nose potential ES     =       -11.342768
  nose kinetic   EPS    =         0.005818
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345428 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3742: real time    0.5476
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        805.94        794.02

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time    5.8273: real time    6.1693


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3500: real time    1.3503
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5262: real time    1.5643

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.4254435E-01  (-0.1152203E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0608554 magnetization 

  free energy =  -0.461191822731E+03  energy without entropy=  -0.460923694064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1128
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0591: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2414: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4086942E-05  (-0.4025950E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0608472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6371
  0.6371

  free energy =  -0.461191826818E+03  energy without entropy=  -0.460923704747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8749: real time    0.8751
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0018: real time    1.0205

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.3251853E-07  (-0.9951572E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0608472 magnetization 

  free energy =  -0.461191826785E+03  energy without entropy=  -0.460923699503E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0664
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.50942  -629.10196  -626.60846    -0.09313     1.11068    -1.91325
  Hartree     5.49420     4.47603     4.02761    -0.48097    -0.02500    -0.82620
  E(xc)    -439.51568  -439.52542  -439.45330    -0.06603     0.01159     0.00412
  Local      21.17132    22.57516    24.98981    -0.44339     0.14487     2.30549
  n-local   376.95102   376.95102   376.95102     0.00000     0.00000     0.00000
  augment    17.14589    17.14589    17.14589     0.00000     0.00000     0.00000
  Kinetic   622.29059   622.28603   619.44876     1.24622    -0.30179     0.48709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11644     6.89526     8.58984     0.16270     0.94035     0.05724
  in kB       3.17656     2.16511     2.69721     0.05109     0.29527     0.01797
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.03 kB
  Total+kin.     5.366       4.870       4.864      -0.075       0.313      -0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19182679 eV

  energy  without entropy=     -460.92369950  energy(sigma->0) =     -461.05776314
 
 d Force =-0.4253846E-01[-0.652E-01,-0.199E-01]  d Energy =-0.4254031E-01 0.185E-05
 d Force =-0.9525204E-01[-0.145E+00,-0.460E-01]  d Ewald  =-0.9524220E-01-0.983E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.191827  see above
  kinetic energy EKIN   =        11.222099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.66 K)
  nose potential ES     =       -11.376005
  nose kinetic   EPS    =         0.000408
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345324 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3791: real time    0.5498
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        805.74        794.14

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time    5.7646: real time    6.1244


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1208
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.3346: real time    1.3348
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5101: real time    1.5499

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.5673306E-01  (-0.1184085E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0610288 magnetization 

  free energy =  -0.461135093760E+03  energy without entropy=  -0.460867330337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0599: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3563376E-05  (-0.3532166E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0610268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.461135097323E+03  energy without entropy=  -0.460867332786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1120
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8389: real time    0.8391
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9623: real time    0.9798

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5869879E-08  (-0.8029252E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0610268 magnetization 

  free energy =  -0.461135097317E+03  energy without entropy=  -0.460867333948E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.18478  -629.17582  -626.73268    -0.11183     1.03060    -1.92594
  Hartree     5.61030     4.43295     4.02064    -0.50244    -0.04466    -0.81400
  E(xc)    -439.52682  -439.53281  -439.46009    -0.06584     0.01223     0.00309
  Local      20.81959    22.66678    25.05425    -0.37877     0.22551     2.26145
  n-local   376.98180   376.98180   376.98180     0.00000     0.00000     0.00000
  augment    17.14733    17.14733    17.14733     0.00000     0.00000     0.00000
  Kinetic   622.28564   622.29541   619.53917     1.25169    -0.28632     0.51108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22157     6.90414     8.63893     0.19282     0.93736     0.03569
  in kB       3.20957     2.16790     2.71262     0.06055     0.29433     0.01121
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.04 kB
  Total+kin.     5.407       4.862       4.860      -0.072       0.308      -0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13509732 eV

  energy  without entropy=     -460.86733395  energy(sigma->0) =     -461.00121563
 
 d Force =-0.5671288E-01[-0.794E-01,-0.340E-01]  d Energy =-0.5672947E-01 0.166E-04
 d Force =-0.1265584E+00[-0.176E+00,-0.774E-01]  d Ewald  =-0.1265491E+00-0.924E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.135097  see above
  kinetic energy EKIN   =        11.159674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.73 K)
  nose potential ES     =       -11.370613
  nose kinetic   EPS    =         0.001205
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344832 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.5744
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        805.74        793.63

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    5.7082: real time    6.0744


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4999: real time    1.5002
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6757: real time    1.7129

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.7027084E-01  (-0.1211811E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0612844 magnetization 

  free energy =  -0.461064826481E+03  energy without entropy=  -0.460797526060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0489: real time    1.0491
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2317: real time    1.2603

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5856487E-05  (-0.5803167E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0612880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5601
  0.5601

  free energy =  -0.461064832337E+03  energy without entropy=  -0.460797539223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9193: real time    0.9195
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0479: real time    1.0611

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.2116258E-07  (-0.1318789E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0612880 magnetization 

  free energy =  -0.461064832316E+03  energy without entropy=  -0.460797533501E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85434  -629.25179  -626.83074    -0.13919     0.95457    -1.93139
  Hartree     5.73109     4.38925     4.02551    -0.52382    -0.06073    -0.79798
  E(xc)    -439.54333  -439.54154  -439.47182    -0.06534     0.01244     0.00210
  Local      20.45214    22.76292    25.07533    -0.30918     0.29049     2.20562
  n-local   377.03557   377.03557   377.03557     0.00000     0.00000     0.00000
  augment    17.14943    17.14943    17.14943     0.00000     0.00000     0.00000
  Kinetic   622.28805   622.30812   619.65551     1.24938    -0.26374     0.53401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.34711     6.94047     8.72729     0.21186     0.93303     0.01236
  in kB       3.24899     2.17931     2.74037     0.06652     0.29297     0.00388
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      5.05 kB
  Total+kin.     5.444       4.849       4.858      -0.072       0.302      -0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06483232 eV

  energy  without entropy=     -460.79753350  energy(sigma->0) =     -460.93118291
 
 d Force =-0.7026780E-01[-0.927E-01,-0.478E-01]  d Energy =-0.7026500E-01-0.279E-05
 d Force =-0.1564162E+00[-0.205E+00,-0.108E+00]  d Ewald  =-0.1564073E+00-0.889E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1952


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.064832  see above
  kinetic energy EKIN   =        11.041499
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.05 K)
  nose potential ES     =       -11.328132
  nose kinetic   EPS    =         0.007460
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344005 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5938
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        806.05        793.40

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time    5.9488: real time    6.3350


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5009: real time    1.5012
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6794: real time    1.7183

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.8273300E-01  (-0.1177861E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0616099 magnetization 

  free energy =  -0.460982099335E+03  energy without entropy=  -0.460715366115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0706: real time    1.0707
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2776

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5108480E-05  (-0.5112824E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0616212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939

  free energy =  -0.460982104444E+03  energy without entropy=  -0.460715367591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1200
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9071: real time    0.9073
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0371: real time    1.0553

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7265044E-08  (-0.9886397E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0616212 magnetization 

  free energy =  -0.460982104451E+03  energy without entropy=  -0.460715370119E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.52167  -629.32925  -626.90200    -0.17471     0.88395    -1.92993
  Hartree     5.85542     4.34413     4.04246    -0.54496    -0.07291    -0.77828
  E(xc)    -439.56319  -439.55268  -439.48847    -0.06451     0.01217     0.00105
  Local      20.07272    22.86445    25.05281    -0.23556     0.33859     2.13860
  n-local   377.10129   377.10129   377.10129     0.00000     0.00000     0.00000
  augment    17.15209    17.15209    17.15209     0.00000     0.00000     0.00000
  Kinetic   622.29768   622.32312   619.79660     1.23948    -0.23432     0.55546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.48285     6.99165     8.84327     0.21973     0.92747    -0.01309
  in kB       3.29161     2.19537     2.77678     0.06900     0.29123    -0.00411
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      5.05 kB
  Total+kin.     5.473       4.827       4.855      -0.074       0.297      -0.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98210445 eV

  energy  without entropy=     -460.71537012  energy(sigma->0) =     -460.84873729
 
 d Force =-0.8280379E-01[-0.105E+00,-0.606E-01]  d Energy =-0.8272787E-01-0.759E-04
 d Force =-0.1839535E+00[-0.232E+00,-0.136E+00]  d Ewald  =-0.1839450E+00-0.853E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.982104  see above
  kinetic energy EKIN   =        10.872980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.82 K)
  nose potential ES     =       -11.251475
  nose kinetic   EPS    =         0.017663
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342936 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5524
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        805.90        794.18

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time    5.9588: real time    6.3131


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1205
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4966: real time    1.4968
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6722: real time    1.7120

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.9397043E-01  (-0.1136491E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620072 magnetization 

  free energy =  -0.460888134015E+03  energy without entropy=  -0.460622053918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0607: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5217232E-05  (-0.5143322E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5267
  0.5267

  free energy =  -0.460888139233E+03  energy without entropy=  -0.460622066420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8886: real time    0.8888
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0136: real time    1.0296

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.3571449E-07  (-0.1244197E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620304 magnetization 

  free energy =  -0.460888139197E+03  energy without entropy=  -0.460622059994E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3329: real time    0.3337
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2941: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.19037  -629.40773  -626.94643    -0.21781     0.81996    -1.92202
  Hartree     5.98230     4.29859     4.07050    -0.56555    -0.08100    -0.75533
  E(xc)    -439.58470  -439.56763  -439.50958    -0.06338     0.01149    -0.00013
  Local      19.68548    22.97015    24.98844    -0.15909     0.36896     2.06137
  n-local   377.17572   377.17572   377.17572     0.00000     0.00000     0.00000
  augment    17.15541    17.15541    17.15541     0.00000     0.00000     0.00000
  Kinetic   622.31298   622.34101   619.96055     1.22261    -0.19874     0.57532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.62533     7.05404     8.98311     0.21678     0.92068    -0.04080
  in kB       3.33635     2.21496     2.82069     0.06807     0.28909    -0.01281
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.05 kB
  Total+kin.     5.496       4.796       4.851      -0.079       0.292      -0.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88813920 eV

  energy  without entropy=     -460.62205999  energy(sigma->0) =     -460.75509960
 
 d Force =-0.9395839E-01[-0.116E+00,-0.722E-01]  d Energy =-0.9396525E-01 0.686E-05
 d Force =-0.2083934E+00[-0.255E+00,-0.161E+00]  d Ewald  =-0.2083858E+00-0.763E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.888139  see above
  kinetic energy EKIN   =        10.661613
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.25 K)
  nose potential ES     =       -11.144796
  nose kinetic   EPS    =         0.029800
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341522 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.5535
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        805.35        794.84

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    5.9299: real time    6.2864


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5064: real time    1.5071
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6820: real time    1.7203

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1034813E+00  (-0.1104759E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0624748 magnetization 

  free energy =  -0.460784657962E+03  energy without entropy=  -0.460519316302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0589: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2394: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6727858E-05  (-0.6726843E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0625005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957

  free energy =  -0.460784664690E+03  energy without entropy=  -0.460519320372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1116: real time    0.2063
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9069: real time    0.9071
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0470: real time    1.1424

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6593837E-09  (-0.1395818E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0625005 magnetization 

  free energy =  -0.460784664690E+03  energy without entropy=  -0.460519323350E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.86398  -629.48686  -626.96459    -0.26780     0.76372    -1.90818
  Hartree     6.11005     4.25176     4.10963    -0.58541    -0.08486    -0.72938
  E(xc)    -439.60728  -439.58713  -439.53441    -0.06200     0.01052    -0.00145
  Local      19.29528    23.08095    24.88349    -0.08072     0.38100     1.97470
  n-local   377.26016   377.26016   377.26016     0.00000     0.00000     0.00000
  augment    17.15923    17.15923    17.15923     0.00000     0.00000     0.00000
  Kinetic   622.33310   622.36064   620.14508     1.19919    -0.15743     0.59352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.77508     7.12726     9.14710     0.20326     0.91295    -0.07078
  in kB       3.38337     2.23796     2.87218     0.06382     0.28666    -0.02223
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.04 kB
  Total+kin.     5.513       4.758       4.849      -0.085       0.288      -0.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78466469 eV

  energy  without entropy=     -460.51932335  energy(sigma->0) =     -460.65199402
 
 d Force =-0.1034816E+00[-0.125E+00,-0.822E-01]  d Energy =-0.1034745E+00-0.706E-05
 d Force =-0.2291180E+00[-0.275E+00,-0.183E+00]  d Ewald  =-0.2291111E+00-0.692E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.784665  see above
  kinetic energy EKIN   =        10.416367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.63 K)
  nose potential ES     =       -11.013306
  nose kinetic   EPS    =         0.041688
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339916 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5710
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        804.96        794.49

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.9631: real time    6.4291


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1233
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5811: real time    1.5813
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7569: real time    1.7990

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1111672E+00  (-0.1060104E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0629896 magnetization 

  free energy =  -0.460673497494E+03  energy without entropy=  -0.460408960173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0593: real time    1.0595
       DOS:  cpu time    0.0024: real time    0.0049
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6021158E-05  (-0.5997652E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6252
  0.6252

  free energy =  -0.460673503515E+03  energy without entropy=  -0.460408972337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9535: real time    0.9537
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0827: real time    1.0982

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1102762E-08  (-0.1239520E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630227 magnetization 

  free energy =  -0.460673503514E+03  energy without entropy=  -0.460408967511E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.54589  -629.56638  -626.95752    -0.32389     0.71614    -1.88900
  Hartree     6.23808     4.20430     4.15822    -0.60416    -0.08451    -0.70080
  E(xc)    -439.63111  -439.61081  -439.56198    -0.06044     0.00930    -0.00278
  Local      18.90627    23.19567    24.74156    -0.00172     0.37466     1.87961
  n-local   377.35597   377.35597   377.35597     0.00000     0.00000     0.00000
  augment    17.16349    17.16349    17.16349     0.00000     0.00000     0.00000
  Kinetic   622.35608   622.38288   620.34687     1.17005    -0.11133     0.61012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.93141     7.21364     9.33513     0.17984     0.90426    -0.10286
  in kB       3.43246     2.26508     2.93122     0.05647     0.28394    -0.03230
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.03 kB
  Total+kin.     5.525       4.717       4.849      -0.094       0.284      -0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67350351 eV

  energy  without entropy=     -460.40896751  energy(sigma->0) =     -460.54123551
 
 d Force =-0.1111672E+00[-0.132E+00,-0.904E-01]  d Energy =-0.1111612E+00-0.601E-05
 d Force =-0.2456467E+00[-0.290E+00,-0.201E+00]  d Ewald  =-0.2456405E+00-0.626E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.673504  see above
  kinetic energy EKIN   =        10.147078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.26 K)
  nose potential ES     =       -10.863054
  nose kinetic   EPS    =         0.051311
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338168 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5460
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        804.49        795.66

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0817: real time    6.4398


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5619: real time    1.5624
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7385: real time    1.7729

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1168098E+00  (-0.1009489E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635534 magnetization 

  free energy =  -0.460556693689E+03  energy without entropy=  -0.460293021279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0492: real time    1.0494
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2288: real time    1.2597

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5683698E-05  (-0.5665164E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.460556699373E+03  energy without entropy=  -0.460293022610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8558: real time    0.8560
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9842: real time    0.9988

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.1152466E-07  (-0.1126324E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635885 magnetization 

  free energy =  -0.460556699361E+03  energy without entropy=  -0.460293025519E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2959: real time    0.3010
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.23927  -629.64617  -626.92666    -0.38521     0.67796    -1.86511
  Hartree     6.36372     4.15584     4.21570    -0.62161    -0.07989    -0.66994
  E(xc)    -439.65640  -439.63724  -439.59137    -0.05877     0.00779    -0.00408
  Local      18.52459    23.31434    24.56563     0.07696     0.35002     1.77708
  n-local   377.46354   377.46354   377.46354     0.00000     0.00000     0.00000
  augment    17.16807    17.16807    17.16807     0.00000     0.00000     0.00000
  Kinetic   622.38055   622.40700   620.56280     1.13584    -0.06113     0.62524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.09329     7.31389     9.54621     0.14721     0.89475    -0.13681
  in kB       3.48329     2.29656     2.99751     0.04622     0.28095    -0.04296
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.02 kB
  Total+kin.     5.534       4.676       4.855      -0.105       0.280      -0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55669936 eV

  energy  without entropy=     -460.29302552  energy(sigma->0) =     -460.42486244
 
 d Force =-0.1168390E+00[-0.137E+00,-0.967E-01]  d Energy =-0.1168042E+00-0.349E-04
 d Force =-0.2576808E+00[-0.301E+00,-0.215E+00]  d Ewald  =-0.2576755E+00-0.537E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.556699  see above
  kinetic energy EKIN   =         9.863900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.47 K)
  nose potential ES     =       -10.700681
  nose kinetic   EPS    =         0.057111
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336369 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5471
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        803.01        796.21

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9412: real time    6.3078


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1190
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5517: real time    1.5520
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7266: real time    1.7655

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1203530E+00  (-0.1020464E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0641494 magnetization 

  free energy =  -0.460436346402E+03  energy without entropy=  -0.460173573535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7105058E-05  (-0.7121777E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0641891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6547
  0.6547

  free energy =  -0.460436353507E+03  energy without entropy=  -0.460173583903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9118: real time    0.9120
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0415: real time    1.0534

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3523792E-07  (-0.1333055E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0641891 magnetization 

  free energy =  -0.460436353543E+03  energy without entropy=  -0.460173581183E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.94703  -629.72620  -626.87382    -0.45087     0.64975    -1.83715
  Hartree     6.48727     4.10673     4.28054    -0.63761    -0.07123    -0.63724
  E(xc)    -439.68287  -439.66465  -439.62182    -0.05700     0.00597    -0.00534
  Local      18.15315    23.43604    24.36012     0.15444     0.30780     1.66816
  n-local   377.57448   377.57448   377.57448     0.00000     0.00000     0.00000
  augment    17.17292    17.17292    17.17292     0.00000     0.00000     0.00000
  Kinetic   622.40438   622.43391   620.78926     1.09738    -0.00801     0.63915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.25081     7.42172     9.77018     0.10635     0.88429    -0.17242
  in kB       3.53275     2.33042     3.06783     0.03339     0.27767    -0.05414
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.01 kB
  Total+kin.     5.540       4.634       4.865      -0.118       0.277      -0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.43635354 eV

  energy  without entropy=     -460.17358118  energy(sigma->0) =     -460.30496736
 
 d Force =-0.1203628E+00[-0.140E+00,-0.101E+00]  d Energy =-0.1203458E+00-0.170E-04
 d Force =-0.2650592E+00[-0.307E+00,-0.223E+00]  d Ewald  =-0.2650545E+00-0.464E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.436354  see above
  kinetic energy EKIN   =         9.576796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.55 K)
  nose potential ES     =       -10.533173
  nose kinetic   EPS    =         0.058199
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334533 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5527
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        802.27        796.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0179: real time    6.3658


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5159: real time    1.5161
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6913: real time    1.7306

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1216426E+00  (-0.9931184E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0647670 magnetization 

  free energy =  -0.460314710866E+03  energy without entropy=  -0.460052866942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2363: real time    1.2727

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5546153E-05  (-0.5534094E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5890
  0.5890

  free energy =  -0.460314716412E+03  energy without entropy=  -0.460052869666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9086: real time    0.9088
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0246: real time    1.0517

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.6817118E-08  (-0.1101383E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648047 magnetization 

  free energy =  -0.460314716405E+03  energy without entropy=  -0.460052871836E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.67176  -629.80650  -626.80102    -0.51990     0.63187    -1.80579
  Hartree     6.60626     4.05651     4.35190    -0.65186    -0.05865    -0.60311
  E(xc)    -439.70969  -439.69148  -439.65285    -0.05514     0.00384    -0.00661
  Local      17.79726    23.56099    24.12897     0.22969     0.24876     1.55407
  n-local   377.68772   377.68772   377.68772     0.00000     0.00000     0.00000
  augment    17.17784    17.17784    17.17784     0.00000     0.00000     0.00000
  Kinetic   622.42634   622.46268   621.02266     1.05534     0.04724     0.65201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.40249     7.53627    10.00372     0.05813     0.87306    -0.20943
  in kB       3.58037     2.36639     3.14116     0.01825     0.27414    -0.06576
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.01 kB
  Total+kin.     5.542       4.594       4.879      -0.132       0.274      -0.249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.31471640 eV

  energy  without entropy=     -460.05287184  energy(sigma->0) =     -460.18379412
 
 d Force =-0.1216621E+00[-0.140E+00,-0.103E+00]  d Energy =-0.1216371E+00-0.250E-04
 d Force =-0.2677807E+00[-0.308E+00,-0.228E+00]  d Ewald  =-0.2677768E+00-0.387E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.314716  see above
  kinetic energy EKIN   =         9.295139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.80 K)
  nose potential ES     =       -10.367614
  nose kinetic   EPS    =         0.054449
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332743 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5466
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        802.85        797.81

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9399: real time    6.3148


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5334: real time    1.5336
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7093: real time    1.7487

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1208062E+00  (-0.9942960E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0653783 magnetization 

  free energy =  -0.460193910229E+03  energy without entropy=  -0.459933003393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2674: real time    1.2890

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6033689E-05  (-0.6061760E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0654179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  0.7014

  free energy =  -0.460193916263E+03  energy without entropy=  -0.459933011249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8720: real time    0.8726
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9864: real time    1.0169

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2896149E-07  (-0.1070960E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0654179 magnetization 

  free energy =  -0.460193916292E+03  energy without entropy=  -0.459933009594E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.41569  -629.88718  -626.71042    -0.59135     0.62451    -1.77167
  Hartree     6.72101     4.00551     4.42808    -0.66422    -0.04242    -0.56787
  E(xc)    -439.73601  -439.71671  -439.68417    -0.05320     0.00145    -0.00790
  Local      17.45912    23.68866    23.87703     0.30195     0.17400     1.43587
  n-local   377.81600   377.81600   377.81600     0.00000     0.00000     0.00000
  augment    17.18273    17.18273    17.18273     0.00000     0.00000     0.00000
  Kinetic   622.44476   622.49344   621.25937     1.01040     0.10354     0.66407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.56043     7.67096    10.25713     0.00357     0.86108    -0.24749
  in kB       3.62997     2.40868     3.22074     0.00112     0.27038    -0.07771
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.00 kB
  Total+kin.     5.548       4.563       4.903      -0.148       0.272      -0.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.19391629 eV

  energy  without entropy=     -459.93300959  energy(sigma->0) =     -460.06346294
 
 d Force =-0.1208297E+00[-0.139E+00,-0.103E+00]  d Energy =-0.1208001E+00-0.296E-04
 d Force =-0.2659866E+00[-0.305E+00,-0.227E+00]  d Ewald  =-0.2659833E+00-0.324E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.193916  see above
  kinetic energy EKIN   =         9.027330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.47 K)
  nose potential ES     =       -10.210955
  nose kinetic   EPS    =         0.046496
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331045 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5552
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6406.05 KBytes
  max/ min on nodes  :        803.32        798.16

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9548: real time    6.3277


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1201
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5738: real time    1.5741
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7491: real time    1.7882

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1180743E+00  (-0.1064334E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0659813 magnetization 

  free energy =  -0.460075842002E+03  energy without entropy=  -0.459815872872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1115
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2647

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1090655E-04  (-0.1087045E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0660284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5794
  0.5794

  free energy =  -0.460075852909E+03  energy without entropy=  -0.459815879840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9746: real time    0.9747
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1045: real time    1.1211

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4762978E-07  (-0.1969713E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0660284 magnetization 

  free energy =  -0.460075852956E+03  energy without entropy=  -0.459815882768E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.18077  -629.96836  -626.60427    -0.66425     0.62769    -1.73542
  Hartree     6.82896     3.95334     4.50846    -0.67460    -0.02279    -0.53188
  E(xc)    -439.76138  -439.73988  -439.71553    -0.05115    -0.00111    -0.00916
  Local      17.14359    23.81939    23.60803     0.37059     0.08462     1.31472
  n-local   377.93378   377.93378   377.93378     0.00000     0.00000     0.00000
  augment    17.18760    17.18760    17.18760     0.00000     0.00000     0.00000
  Kinetic   622.45873   622.52524   621.49660     0.96304     0.16032     0.67553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.69901     7.79961    10.50317    -0.05636     0.84872    -0.28621
  in kB       3.67348     2.44907     3.29799    -0.01770     0.26650    -0.08987
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      5.00 kB
  Total+kin.     5.549       4.533       4.929      -0.165       0.270      -0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.07585296 eV

  energy  without entropy=     -459.81588277  energy(sigma->0) =     -459.94586786
 
 d Force =-0.1180705E+00[-0.136E+00,-0.101E+00]  d Energy =-0.1180633E+00-0.717E-05
 d Force =-0.2599093E+00[-0.297E+00,-0.223E+00]  d Ewald  =-0.2599063E+00-0.302E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.075853  see above
  kinetic energy EKIN   =         8.780580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.81 K)
  nose potential ES     =       -10.069806
  nose kinetic   EPS    =         0.035619
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329460 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3818: real time    0.5703
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6407.34 KBytes
  max/ min on nodes  :        803.48        798.52

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0926: real time    6.4525


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.5913: real time    1.5915
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7662: real time    1.8041

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1134924E+00  (-0.1008838E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0665918 magnetization 

  free energy =  -0.459962360501E+03  energy without entropy=  -0.459703309733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0605: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2668

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8390572E-05  (-0.8409952E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0666290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939

  free energy =  -0.459962368892E+03  energy without entropy=  -0.459703319206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1207
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.9655: real time    0.9657
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0966: real time    1.1147

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4061394E-07  (-0.1439384E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0666290 magnetization 

  free energy =  -0.459962368933E+03  energy without entropy=  -0.459703318767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.96856  -630.05016  -626.48482    -0.73763     0.64133    -1.69763
  Hartree     6.93092     3.90039     4.59122    -0.68282    -0.00007    -0.49563
  E(xc)    -439.78578  -439.76111  -439.74666    -0.04898    -0.00377    -0.01037
  Local      16.85177    23.95259    23.32697     0.43500    -0.01803     1.19176
  n-local   378.05078   378.05078   378.05078     0.00000     0.00000     0.00000
  augment    17.19237    17.19237    17.19237     0.00000     0.00000     0.00000
  Kinetic   622.46680   622.55822   621.73100     0.91384     0.21656     0.68671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.82681     7.93159    10.74938    -0.12058     0.83602    -0.32517
  in kB       3.71361     2.49052     3.37530    -0.03786     0.26251    -0.10210
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      5.01 kB
  Total+kin.     5.551       4.511       4.962      -0.183       0.269      -0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.96236893 eV

  energy  without entropy=     -459.70331877  energy(sigma->0) =     -459.83284385
 
 d Force =-0.1135302E+00[-0.130E+00,-0.966E-01]  d Energy =-0.1134840E+00-0.462E-04
 d Force =-0.2498649E+00[-0.286E+00,-0.214E+00]  d Ewald  =-0.2498628E+00-0.210E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.962369  see above
  kinetic energy EKIN   =         8.560975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.98 K)
  nose potential ES     =        -9.950258
  nose kinetic   EPS    =         0.023564
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328088 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5650
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6406.64 KBytes
  max/ min on nodes  :        803.71        798.36

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1055: real time    6.4706


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5487: real time    1.5491
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7236: real time    1.7598

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1073077E+00  (-0.8563033E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0671823 magnetization 

  free energy =  -0.459855061174E+03  energy without entropy=  -0.459596904487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1249
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2770

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6436406E-05  (-0.6426826E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0672154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  0.6842

  free energy =  -0.459855067610E+03  energy without entropy=  -0.459596907161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8571: real time    0.8572
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9813: real time    0.9963

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1139324E-07  (-0.1177379E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0672154 magnetization 

  free energy =  -0.459855067622E+03  energy without entropy=  -0.459596909972E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -621.78037  -630.13271  -626.35425    -0.81052     0.66517    -1.65887
  Hartree     7.02442     3.84631     4.67586    -0.68878     0.02535    -0.45932
  E(xc)    -439.80944  -439.78080  -439.77722    -0.04669    -0.00648    -0.01155
  Local      16.58784    24.08867    23.03715     0.49471    -0.13257     1.06808
  n-local   378.15931   378.15931   378.15931     0.00000     0.00000     0.00000
  augment    17.19704    17.19704    17.19704     0.00000     0.00000     0.00000
  Kinetic   622.46813   622.59132   621.96046     0.86301     0.27205     0.69778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.93544     8.05764    10.98686    -0.18828     0.82351    -0.36388
  in kB       3.74772     2.53010     3.44987    -0.05912     0.25858    -0.11426
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      5.01 kB
  Total+kin.     5.551       4.493       4.999      -0.202       0.269      -0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.85506762 eV

  energy  without entropy=     -459.59690997  energy(sigma->0) =     -459.72598880
 
 d Force =-0.1073223E+00[-0.124E+00,-0.909E-01]  d Energy =-0.1073013E+00-0.209E-04
 d Force =-0.2362123E+00[-0.271E+00,-0.201E+00]  d Ewald  =-0.2362105E+00-0.185E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2207


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.855068  see above
  kinetic energy EKIN   =         8.373574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.16 K)
  nose potential ES     =        -9.857733
  nose kinetic   EPS    =         0.012326
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326901 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.6039
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        803.67        798.91

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9396: real time    6.3548


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5388: real time    1.5392
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0581: real time    0.0585
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7130: real time    1.7514

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.9960088E-01  (-0.7850209E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0677449 magnetization 

  free energy =  -0.459755466735E+03  energy without entropy=  -0.459498161945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1051: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0731: real time    1.0733
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2704: real time    1.2885

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5992280E-05  (-0.5988424E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0677727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042

  free energy =  -0.459755472727E+03  energy without entropy=  -0.459498168259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8566: real time    0.8568
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9832: real time    0.9994

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1592480E-07  (-0.1047206E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0677727 magnetization 

  free energy =  -0.459755472743E+03  energy without entropy=  -0.459498167851E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.61718  -630.21610  -626.21470    -0.88199     0.69886    -1.61965
  Hartree     7.11062     3.79174     4.76046    -0.69235     0.05329    -0.42335
  E(xc)    -439.83244  -439.79946  -439.80675    -0.04430    -0.00921    -0.01273
  Local      16.35204    24.22678    22.74327     0.54921    -0.25764     0.94477
  n-local   378.26086   378.26086   378.26086     0.00000     0.00000     0.00000
  augment    17.20148    17.20148    17.20148     0.00000     0.00000     0.00000
  Kinetic   622.46143   622.62457   622.18238     0.81086     0.32596     0.70909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.02531     8.17836    11.21551    -0.25859     0.81127    -0.40188
  in kB       3.77594     2.56800     3.52167    -0.08120     0.25474    -0.12619
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      5.02 kB
  Total+kin.     5.551       4.482       5.041      -0.222       0.268      -0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.75547274 eV

  energy  without entropy=     -459.49816785  energy(sigma->0) =     -459.62682030
 
 d Force =-0.9960471E-01[-0.116E+00,-0.836E-01]  d Energy =-0.9959488E-01-0.983E-05
 d Force =-0.2193495E+00[-0.253E+00,-0.185E+00]  d Ewald  =-0.2193482E+00-0.133E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.755473  see above
  kinetic energy EKIN   =         8.222480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.47 K)
  nose potential ES     =        -9.796859
  nose kinetic   EPS    =         0.003906
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325945 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6055
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        803.24        798.63

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9423: real time    6.3505


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5780: real time    1.5794
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7532: real time    1.7906

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.9048644E-01  (-0.7758514E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0682585 magnetization 

  free energy =  -0.459664986290E+03  energy without entropy=  -0.459408482448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2564: real time    1.2781

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7119170E-05  (-0.7110901E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0682835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863

  free energy =  -0.459664993409E+03  energy without entropy=  -0.459408487443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9062: real time    0.9065
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0332: real time    1.0516

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2279830E-07  (-0.1228595E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0682835 magnetization 

  free energy =  -0.459664993432E+03  energy without entropy=  -0.459408488905E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.47973  -630.30037  -626.06817    -0.95116     0.74196    -1.58049
  Hartree     7.18716     3.73610     4.84513    -0.69352     0.08335    -0.38806
  E(xc)    -439.85449  -439.81755  -439.83480    -0.04181    -0.01197    -0.01396
  Local      16.14777    24.36749    22.44770     0.59833    -0.39176     0.82300
  n-local   378.35553   378.35553   378.35553     0.00000     0.00000     0.00000
  augment    17.20554    17.20554    17.20554     0.00000     0.00000     0.00000
  Kinetic   622.44579   622.65671   622.39515     0.75738     0.37817     0.72066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.09609     8.29196    11.43459    -0.33078     0.79975    -0.43885
  in kB       3.79817     2.60367     3.59046    -0.10386     0.25112    -0.13780
  external pressure =        3.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      5.04 kB
  Total+kin.     5.552       4.477       5.089      -0.243       0.269      -0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.66499343 eV

  energy  without entropy=     -459.40848890  energy(sigma->0) =     -459.53674117
 
 d Force =-0.9050878E-01[-0.106E+00,-0.749E-01]  d Energy =-0.9047931E-01-0.295E-04
 d Force =-0.1997110E+00[-0.233E+00,-0.167E+00]  d Ewald  =-0.1997105E+00-0.520E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.664993  see above
  kinetic energy EKIN   =         8.110997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.00 K)
  nose potential ES     =        -9.771366
  nose kinetic   EPS    =         0.000086
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325276 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5575
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        803.40        798.75

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    6.0271: real time    6.3984


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5634: real time    1.5637
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7379: real time    1.7768

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.8031276E-01  (-0.7691434E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0687192 magnetization 

  free energy =  -0.459584680653E+03  energy without entropy=  -0.459328912640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2659

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8277120E-05  (-0.8291627E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0687454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.459584688930E+03  energy without entropy=  -0.459328922767E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9064: real time    0.9066
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0299: real time    1.0487

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6593336E-07  (-0.1337799E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0687454 magnetization 

  free energy =  -0.459584688996E+03  energy without entropy=  -0.459328921743E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3335: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.36848  -630.38549  -625.91655    -1.01712     0.79395    -1.54183
  Hartree     7.25569     3.68005     4.92784    -0.69218     0.11516    -0.35378
  E(xc)    -439.87494  -439.83526  -439.86095    -0.03925    -0.01474    -0.01523
  Local      15.97402    24.50986    22.15502     0.64172    -0.53329     0.70390
  n-local   378.44490   378.44490   378.44490     0.00000     0.00000     0.00000
  augment    17.20921    17.20921    17.20921     0.00000     0.00000     0.00000
  Kinetic   622.42062   622.68783   622.59666     0.70272     0.42813     0.73266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.14952     8.39961    11.64463    -0.40410     0.78920    -0.47428
  in kB       3.81494     2.63747     3.65641    -0.12689     0.24781    -0.14892
  external pressure =        3.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.69 kB
  total pressure  =      5.06 kB
  Total+kin.     5.554       4.480       5.143      -0.264       0.270      -0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.58468900 eV

  energy  without entropy=     -459.32892174  energy(sigma->0) =     -459.45680537
 
 d Force =-0.8032002E-01[-0.957E-01,-0.649E-01]  d Energy =-0.8030444E-01-0.156E-04
 d Force =-0.1777363E+00[-0.210E+00,-0.145E+00]  d Ewald  =-0.1777358E+00-0.510E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.584689  see above
  kinetic energy EKIN   =         8.041596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.85 K)
  nose potential ES     =        -9.784008
  nose kinetic   EPS    =         0.002221
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324879 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.5681
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        803.32        798.52

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    6.0005: real time    6.3833


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1177
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5705: real time    1.5707
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7457: real time    1.7841

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6922572E-01  (-0.7448630E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0691399 magnetization 

  free energy =  -0.459515463207E+03  energy without entropy=  -0.459260360988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0965: real time    1.0968
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2756: real time    1.3048

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8202157E-05  (-0.8198037E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0691601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.459515471409E+03  energy without entropy=  -0.459260367105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0296: real time    1.0298
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1591: real time    1.1741

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.5223728E-07  (-0.1457080E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0691601 magnetization 

  free energy =  -0.459515471461E+03  energy without entropy=  -0.459260368810E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.28371  -630.47136  -625.76158    -1.07906     0.85422    -1.50412
  Hartree     7.31361     3.62339     5.00886    -0.68826     0.14827    -0.32077
  E(xc)    -439.89288  -439.85246  -439.88493    -0.03663    -0.01751    -0.01652
  Local      15.83394    24.65389    21.86707     0.67922    -0.68066     0.58868
  n-local   378.52259   378.52259   378.52259     0.00000     0.00000     0.00000
  augment    17.21251    17.21251    17.21251     0.00000     0.00000     0.00000
  Kinetic   622.38533   622.71698   622.78606     0.64681     0.47602     0.74502
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.17990     8.49406    11.83910    -0.47792     0.78034    -0.50772
  in kB       3.82448     2.66713     3.71747    -0.15007     0.24503    -0.15942
  external pressure =        3.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      5.08 kB
  Total+kin.     5.556       4.489       5.202      -0.285       0.272      -0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.51547146 eV

  energy  without entropy=     -459.26036881  energy(sigma->0) =     -459.38792014
 
 d Force =-0.6922110E-01[-0.843E-01,-0.541E-01]  d Energy =-0.6921753E-01-0.356E-05
 d Force =-0.1538790E+00[-0.186E+00,-0.122E+00]  d Ewald  =-0.1538791E+00 0.906E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.515471  see above
  kinetic energy EKIN   =         8.016123
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.06 K)
  nose potential ES     =        -9.836499
  nose kinetic   EPS    =         0.011078
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324769 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.5538
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.27 KBytes
  max/ min on nodes  :        803.09        798.16

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
     LOOP+:  cpu time    6.1573: real time    6.5414


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5855: real time    1.5858
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7611: real time    1.7971

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.5733524E-01  (-0.7524452E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0695068 magnetization 

  free energy =  -0.459458136172E+03  energy without entropy=  -0.459203615472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0609: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9700105E-05  (-0.9706260E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0695157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6127

  free energy =  -0.459458145872E+03  energy without entropy=  -0.459203626505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9111: real time    0.9113
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0272: real time    1.0509

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.8738516E-07  (-0.1589675E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0695157 magnetization 

  free energy =  -0.459458145960E+03  energy without entropy=  -0.459203626184E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.22544  -630.55778  -625.60483    -1.13616     0.92213    -1.46779
  Hartree     7.36299     3.56667     5.08642    -0.68174     0.18242    -0.28936
  E(xc)    -439.90740  -439.86870  -439.90644    -0.03401    -0.02027    -0.01781
  Local      15.72550    24.79860    21.58779     0.71065    -0.83230     0.47843
  n-local   378.59306   378.59306   378.59306     0.00000     0.00000     0.00000
  augment    17.21534    17.21534    17.21534     0.00000     0.00000     0.00000
  Kinetic   622.33972   622.74428   622.96151     0.58971     0.52139     0.75782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.19227     8.57998    12.02136    -0.55155     0.77337    -0.53871
  in kB       3.82837     2.69411     3.77470    -0.17319     0.24284    -0.16916
  external pressure =        3.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      5.11 kB
  Total+kin.     5.561       4.506       5.267      -0.307       0.276      -0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.45814596 eV

  energy  without entropy=     -459.20362618  energy(sigma->0) =     -459.33088607
 
 d Force =-0.5731900E-01[-0.723E-01,-0.423E-01]  d Energy =-0.5732550E-01 0.650E-05
 d Force =-0.1285872E+00[-0.160E+00,-0.968E-01]  d Ewald  =-0.1285877E+00 0.429E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.458146  see above
  kinetic energy EKIN   =         8.035937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.67 K)
  nose potential ES     =        -9.929468
  nose kinetic   EPS    =         0.026726
  ---------------------------------------------------
  total energy   ETOTAL =      -461.324951 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3737: real time    0.5608
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        803.71        797.58

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.0278: real time    6.3928


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5670: real time    1.5672
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7419: real time    1.7762

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4488007E-01  (-0.8025676E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0698017 magnetization 

  free energy =  -0.459413265801E+03  energy without entropy=  -0.459159239618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0683: real time    1.0687
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2755

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1220582E-04  (-0.1218947E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0698047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185

  free energy =  -0.459413278007E+03  energy without entropy=  -0.459159249674E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9384: real time    0.9386
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0652: real time    1.0833

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1029966E-06  (-0.1847208E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0698047 magnetization 

  free energy =  -0.459413278110E+03  energy without entropy=  -0.459159251487E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.19354  -630.64446  -625.44775    -1.18764     0.99696    -1.43324
  Hartree     7.40173     3.50982     5.16094    -0.67267     0.21716    -0.25985
  E(xc)    -439.91777  -439.88329  -439.92514    -0.03142    -0.02301    -0.01906
  Local      15.65090    24.94360    21.31852     0.73593    -0.98655     0.37444
  n-local   378.65749   378.65749   378.65749     0.00000     0.00000     0.00000
  augment    17.21765    17.21765    17.21765     0.00000     0.00000     0.00000
  Kinetic   622.28342   622.76902   623.12240     0.53132     0.56441     0.77089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.18839     8.65832    12.19262    -0.62449     0.76897    -0.56682
  in kB       3.82715     2.71871     3.82848    -0.19609     0.24146    -0.17798
  external pressure =        3.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.69 kB
  total pressure  =      5.15 kB
  Total+kin.     5.569       4.531       5.338      -0.330       0.280      -0.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.41327811 eV

  energy  without entropy=     -459.15925149  energy(sigma->0) =     -459.28626480
 
 d Force =-0.4489843E-01[-0.599E-01,-0.299E-01]  d Energy =-0.4486785E-01-0.306E-04
 d Force =-0.1023076E+00[-0.134E+00,-0.705E-01]  d Ewald  =-0.1023082E+00 0.639E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.413278  see above
  kinetic energy EKIN   =         8.101752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.72 K)
  nose potential ES     =       -10.062427
  nose kinetic   EPS    =         0.048482
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325471 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5741
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.53 KBytes
  max/ min on nodes  :        803.59        797.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
     LOOP+:  cpu time    6.0386: real time    6.4310


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1229
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5627: real time    1.5631
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7378: real time    1.7808

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3215837E-01  (-0.7471573E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0700349 magnetization 

  free energy =  -0.459381119640E+03  energy without entropy=  -0.459127487913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2842

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7491246E-05  (-0.7490151E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0700320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199

  free energy =  -0.459381127131E+03  energy without entropy=  -0.459127496583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9110: real time    0.9112
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0372: real time    1.0525

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.6868459E-07  (-0.1328569E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0700320 magnetization 

  free energy =  -0.459381127200E+03  energy without entropy=  -0.459127495656E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.18762  -630.73099  -625.29164    -1.23275     1.07797    -1.40088
  Hartree     7.43155     3.45357     5.23071    -0.66090     0.25210    -0.23266
  E(xc)    -439.92368  -439.89556  -439.94058    -0.02887    -0.02569    -0.02024
  Local      15.60800    25.08744    21.06282     0.75474    -1.14165     0.27791
  n-local   378.71032   378.71032   378.71032     0.00000     0.00000     0.00000
  augment    17.21948    17.21948    17.21948     0.00000     0.00000     0.00000
  Kinetic   622.21686   622.79147   623.26736     0.47155     0.60472     0.78417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.16342     8.72424    12.34698    -0.69624     0.76746    -0.59169
  in kB       3.81931     2.73941     3.87694    -0.21862     0.24098    -0.18579
  external pressure =        3.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      5.18 kB
  Total+kin.     5.578       4.563       5.414      -0.352       0.285      -0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.38112720 eV

  energy  without entropy=     -459.12749566  energy(sigma->0) =     -459.25431143
 
 d Force =-0.3218629E-01[-0.472E-01,-0.171E-01]  d Energy =-0.3215091E-01-0.354E-04
 d Force =-0.7548729E-01[-0.107E+00,-0.435E-01]  d Ewald  =-0.7548845E-01 0.116E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.381127  see above
  kinetic energy EKIN   =         8.213662
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.19 K)
  nose potential ES     =       -10.233750
  nose kinetic   EPS    =         0.074929
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326287 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5364
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        802.62        797.73

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
     LOOP+:  cpu time    6.0257: real time    6.3728


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1245
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5869: real time    1.5873
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8057

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1933406E-01  (-0.8980043E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0702056 magnetization 

  free energy =  -0.459361793072E+03  energy without entropy=  -0.459108454897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1192
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0716: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1063667E-04  (-0.1061618E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0701977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.459361803709E+03  energy without entropy=  -0.459108465347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1183
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9524: real time    0.9526
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0814: real time    1.0995

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8904362E-07  (-0.1696739E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0701977 magnetization 

  free energy =  -0.459361803798E+03  energy without entropy=  -0.459108466564E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.20715  -630.81684  -625.13768    -1.27081     1.16431    -1.37111
  Hartree     7.45060     3.39797     5.29660    -0.64661     0.28695    -0.20788
  E(xc)    -439.92518  -439.90502  -439.95238    -0.02634    -0.02829    -0.02132
  Local      15.59842    25.22935    20.82096     0.76716    -1.29601     0.18996
  n-local   378.74945   378.74945   378.74945     0.00000     0.00000     0.00000
  augment    17.22082    17.22082    17.22082     0.00000     0.00000     0.00000
  Kinetic   622.13986   622.81113   623.39688     0.41031     0.64267     0.79726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.11533     8.77537    12.48315    -0.76629     0.76963    -0.61309
  in kB       3.80421     2.75546     3.91970    -0.24061     0.24166    -0.19251
  external pressure =        3.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      5.23 kB
  Total+kin.     5.587       4.601       5.495      -0.374       0.291      -0.245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.36180380 eV

  energy  without entropy=     -459.10846656  energy(sigma->0) =     -459.23513518
 
 d Force =-0.1934385E-01[-0.346E-01,-0.413E-02]  d Energy =-0.1932340E-01-0.204E-04
 d Force =-0.4859153E-01[-0.810E-01,-0.162E-01]  d Ewald  =-0.4859308E-01 0.155E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1939


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.361804  see above
  kinetic energy EKIN   =         8.371123
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.09 K)
  nose potential ES     =       -10.440674
  nose kinetic   EPS    =         0.103993
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327362 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5340
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        803.01        798.32

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
     LOOP+:  cpu time    6.1025: real time    6.4332


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1185
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5535: real time    1.5537
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7285: real time    1.7664

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6625536E-02  (-0.8634045E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0703216 magnetization 

  free energy =  -0.459355178173E+03  energy without entropy=  -0.459102024080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0595
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6651793E-05  (-0.6648553E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0703023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101

  free energy =  -0.459355184824E+03  energy without entropy=  -0.459102032696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1154
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9067: real time    0.9070
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0368: real time    1.0514

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4861886E-07  (-0.1195432E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0703023 magnetization 

  free energy =  -0.459355184873E+03  energy without entropy=  -0.459102031078E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.25135  -630.90135  -624.98687    -1.30116     1.25515    -1.34433
  Hartree     7.46118     3.34391     5.35683    -0.62980     0.32132    -0.18603
  E(xc)    -439.92277  -439.91157  -439.96021    -0.02379    -0.03074    -0.02227
  Local      15.61902    25.36755    20.59612     0.77305    -1.44775     0.11194
  n-local   378.77854   378.77854   378.77854     0.00000     0.00000     0.00000
  augment    17.22165    17.22165    17.22165     0.00000     0.00000     0.00000
  Kinetic   622.05335   622.82867   623.50957     0.34782     0.67787     0.80997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.04813     8.81591    12.60414    -0.83388     0.77585    -0.63071
  in kB       3.78311     2.76819     3.95769    -0.26184     0.24362    -0.19804
  external pressure =        3.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      5.28 kB
  Total+kin.     5.599       4.646       5.581      -0.396       0.299      -0.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.35518487 eV

  energy  without entropy=     -459.10203108  energy(sigma->0) =     -459.22860798
 
 d Force =-0.6646078E-02[-0.222E-01, 0.888E-02]  d Energy =-0.6618925E-02-0.272E-04
 d Force =-0.2208116E-01[-0.551E-01, 0.109E-01]  d Ewald  =-0.2208321E-01 0.205E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.355185  see above
  kinetic energy EKIN   =         8.572695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.35 K)
  nose potential ES     =       -10.679311
  nose kinetic   EPS    =         0.133101
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328699 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5394
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        803.36        798.83

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.013
     LOOP+:  cpu time    6.0124: real time    6.3432


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5526: real time    1.5528
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7276: real time    1.7634

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.5573397E-02  (-0.9152399E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0703846 magnetization 

  free energy =  -0.459360758222E+03  energy without entropy=  -0.459107677637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1155
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2445: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7099951E-05  (-0.7082111E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0703626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.459360765322E+03  energy without entropy=  -0.459107682629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8945: real time    0.8947
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0204: real time    1.0447

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5521179E-07  (-0.1322740E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0703626 magnetization 

  free energy =  -0.459360765377E+03  energy without entropy=  -0.459107684904E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -621.31926  -630.98375  -624.84015    -1.32322     1.34956    -1.32096
  Hartree     7.46139     3.29131     5.41256    -0.61055     0.35476    -0.16727
  E(xc)    -439.91715  -439.91542  -439.96399    -0.02121    -0.03306    -0.02306
  Local      15.67093    25.50127    20.38801     0.77234    -1.59512     0.04501
  n-local   378.79602   378.79602   378.79602     0.00000     0.00000     0.00000
  augment    17.22214    17.22214    17.22214     0.00000     0.00000     0.00000
  Kinetic   621.95782   622.84371   623.60633     0.28392     0.71087     0.82183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.96041     8.84379    12.70943    -0.89871     0.78701    -0.64445
  in kB       3.75556     2.77695     3.99075    -0.28220     0.24712    -0.20236
  external pressure =        3.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      5.33 kB
  Total+kin.     5.611       4.697       5.672      -0.417       0.308      -0.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.36076538 eV

  energy  without entropy=     -459.10768490  energy(sigma->0) =     -459.23422514
 
 d Force = 0.5588786E-02[-0.104E-01, 0.215E-01]  d Energy = 0.5580504E-02 0.828E-05
 d Force = 0.3588708E-02[-0.302E-01, 0.374E-01]  d Ewald  = 0.3586158E-02 0.255E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.360765  see above
  kinetic energy EKIN   =         8.815815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.90 K)
  nose potential ES     =       -10.944683
  nose kinetic   EPS    =         0.159405
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330229 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5813
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        802.30        798.91

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.014
     LOOP+:  cpu time    5.9660: real time    6.3733


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5857: real time    1.5860
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7600: real time    1.8012

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1726529E-01  (-0.1025037E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0704131 magnetization 

  free energy =  -0.459378030615E+03  energy without entropy=  -0.459124909578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0577: real time    1.0581
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8178222E-05  (-0.8165945E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0703775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6282
  0.6282

  free energy =  -0.459378038793E+03  energy without entropy=  -0.459124920569E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1157
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9411: real time    0.9413
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0686: real time    1.0858

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7302515E-07  (-0.1430179E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0703775 magnetization 

  free energy =  -0.459378038866E+03  energy without entropy=  -0.459124918810E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0051: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.40965  -631.06312  -624.69832    -1.33650     1.44658    -1.30141
  Hartree     7.45370     3.24144     5.46207    -0.58893     0.38687    -0.15201
  E(xc)    -439.90925  -439.91710  -439.96392    -0.01862    -0.03523    -0.02370
  Local      15.75022    25.62821    20.19940     0.76490    -1.73613    -0.00959
  n-local   378.80640   378.80640   378.80640     0.00000     0.00000     0.00000
  augment    17.22226    17.22226    17.22226     0.00000     0.00000     0.00000
  Kinetic   621.85487   622.85679   623.68618     0.21892     0.74124     0.83258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.85706     8.86338    12.80257    -0.96023     0.80333    -0.65413
  in kB       3.72311     2.78310     4.02000    -0.30151     0.25224    -0.20540
  external pressure =        3.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      5.38 kB
  Total+kin.     5.625       4.756       5.769      -0.438       0.318      -0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.37803887 eV

  energy  without entropy=     -459.12491881  energy(sigma->0) =     -459.25147884
 
 d Force = 0.1725138E-01[ 0.914E-03, 0.336E-01]  d Energy = 0.1727349E-01-0.221E-04
 d Force = 0.2794542E-01[-0.681E-02, 0.627E-01]  d Ewald  = 0.2794273E-01 0.269E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.378039  see above
  kinetic energy EKIN   =         9.096779
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.63 K)
  nose potential ES     =       -11.230788
  nose kinetic   EPS    =         0.180057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331990 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3743: real time    0.5532
    FEWALD:  cpu time    0.0230: real time    0.0242

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        802.50        798.95

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.015
     LOOP+:  cpu time    6.0669: real time    6.4201


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5832: real time    1.5834
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7570: real time    1.7966

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2821036E-01  (-0.1090585E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0703843 magnetization 

  free energy =  -0.459406249153E+03  energy without entropy=  -0.459152980940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1620: real time    0.2516
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0480: real time    1.0482
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3019: real time    1.3925

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8651916E-05  (-0.8632393E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0703413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6137
  0.6137

  free energy =  -0.459406257805E+03  energy without entropy=  -0.459152986941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1186
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8937: real time    0.8939
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0176: real time    1.0400

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.7999324E-07  (-0.1462771E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0703413 magnetization 

  free energy =  -0.459406257885E+03  energy without entropy=  -0.459152989293E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.52105  -631.13846  -624.56211    -1.34058     1.54521    -1.28610
  Hartree     7.43661     3.19420     5.50659    -0.56514     0.41735    -0.14046
  E(xc)    -439.89995  -439.91722  -439.96064    -0.01602    -0.03734    -0.02421
  Local      15.85700    25.74745    20.02958     0.75077    -1.86910    -0.05079
  n-local   378.80827   378.80827   378.80827     0.00000     0.00000     0.00000
  augment    17.22199    17.22199    17.22199     0.00000     0.00000     0.00000
  Kinetic   621.74539   622.86745   623.75002     0.15305     0.76940     0.84174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.73677     8.87219    12.88222    -1.01793     0.82551    -0.65982
  in kB       3.68534     2.78586     4.04501    -0.31963     0.25921    -0.20718
  external pressure =        3.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.44 kB
  Total+kin.     5.638       4.820       5.869      -0.458       0.329      -0.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.40625789 eV

  energy  without entropy=     -459.15298929  energy(sigma->0) =     -459.27962359
 
 d Force = 0.2823557E-01[ 0.114E-01, 0.450E-01]  d Energy = 0.2821902E-01 0.166E-04
 d Force = 0.5052209E-01[ 0.146E-01, 0.864E-01]  d Ewald  = 0.5051907E-01 0.302E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.406258  see above
  kinetic energy EKIN   =         9.410525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.38 K)
  nose potential ES     =       -11.530689
  nose kinetic   EPS    =         0.192540
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333883 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5639
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6407.50 KBytes
  max/ min on nodes  :        802.89        798.63

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.015
     LOOP+:  cpu time    6.0666: real time    6.5216


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5908: real time    1.5911
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7660: real time    1.8028

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3823530E-01  (-0.1082240E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0702948 magnetization 

  free energy =  -0.459444493101E+03  energy without entropy=  -0.459190967613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9513361E-05  (-0.9484554E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0702477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5648
  0.5648

  free energy =  -0.459444502615E+03  energy without entropy=  -0.459190980259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0964: real time    1.0966
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2226: real time    1.2393

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.9242513E-07  (-0.1827139E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0702477 magnetization 

  free energy =  -0.459444502707E+03  energy without entropy=  -0.459190977834E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.65171  -631.20866  -624.43212    -1.33517     1.64438    -1.27544
  Hartree     7.41248     3.15098     5.54482    -0.53937     0.44582    -0.13290
  E(xc)    -439.89008  -439.91619  -439.95498    -0.01344    -0.03938    -0.02455
  Local      15.98682    25.85641    19.88061     0.72995    -1.99201    -0.07765
  n-local   378.80469   378.80469   378.80469     0.00000     0.00000     0.00000
  augment    17.22124    17.22124    17.22124     0.00000     0.00000     0.00000
  Kinetic   621.63129   622.87630   623.79744     0.08679     0.79502     0.84897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.60324     8.87328    12.95023    -1.07124     0.85384    -0.66158
  in kB       3.64341     2.78621     4.06637    -0.33637     0.26811    -0.20774
  external pressure =        3.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.50 kB
  Total+kin.     5.652       4.888       5.973      -0.477       0.342      -0.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.44450271 eV

  energy  without entropy=     -459.19097783  energy(sigma->0) =     -459.31774027
 
 d Force = 0.3822655E-01[ 0.208E-01, 0.557E-01]  d Energy = 0.3824482E-01-0.183E-04
 d Force = 0.7086671E-01[ 0.337E-01, 0.108E+00]  d Ewald  = 0.7086340E-01 0.330E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.444503  see above
  kinetic energy EKIN   =         9.750204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.93 K)
  nose potential ES     =       -11.836643
  nose kinetic   EPS    =         0.194998
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335944 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5884
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6409.22 KBytes
  max/ min on nodes  :        803.01        798.52

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.015
     LOOP+:  cpu time    6.2317: real time    6.6326


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5961: real time    1.5964
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7711: real time    1.8095

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.4702572E-01  (-0.1159925E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0701506 magnetization 

  free energy =  -0.459491528337E+03  energy without entropy=  -0.459237648028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1151209E-04  (-0.1149126E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0701047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.459491539850E+03  energy without entropy=  -0.459237656855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1111
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9761: real time    0.9763
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1013: real time    1.1151

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1286166E-06  (-0.1931369E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0701047 magnetization 

  free energy =  -0.459491539978E+03  energy without entropy=  -0.459237659316E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.79962  -631.27256  -624.30888    -1.32009     1.74302    -1.26985
  Hartree     7.38026     3.11199     5.57783    -0.51176     0.47184    -0.12964
  E(xc)    -439.88020  -439.91396  -439.94788    -0.01088    -0.04130    -0.02468
  Local      16.13870    25.95367    19.75171     0.70247    -2.10299    -0.08911
  n-local   378.79108   378.79108   378.79108     0.00000     0.00000     0.00000
  augment    17.22008    17.22008    17.22008     0.00000     0.00000     0.00000
  Kinetic   621.51411   622.88325   623.82952     0.02059     0.81839     0.85374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.45291     8.86206    13.00197    -1.11967     0.88896    -0.65954
  in kB       3.59621     2.78268     4.08261    -0.35158     0.27913    -0.20709
  external pressure =        3.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.57 kB
  Total+kin.     5.663       4.959       6.077      -0.494       0.356      -0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.49153998 eV

  energy  without entropy=     -459.23765932  energy(sigma->0) =     -459.36459965
 
 d Force = 0.4703146E-01[ 0.290E-01, 0.650E-01]  d Energy = 0.4703727E-01-0.581E-05
 d Force = 0.8857245E-01[ 0.500E-01, 0.127E+00]  d Ewald  = 0.8856895E-01 0.350E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.491540  see above
  kinetic energy EKIN   =        10.107162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.02 K)
  nose potential ES     =       -12.140267
  nose kinetic   EPS    =         0.186561
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338084 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3749: real time    0.5596
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6408.44 KBytes
  max/ min on nodes  :        802.97        798.44

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.015
     LOOP+:  cpu time    6.1064: real time    6.4665


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5913: real time    1.5915
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8064

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.5446232E-01  (-0.1280829E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0699669 magnetization 

  free energy =  -0.459546002170E+03  energy without entropy=  -0.459291670197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0562: real time    1.0564
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1286123E-04  (-0.1283096E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0699209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.6230

  free energy =  -0.459546015031E+03  energy without entropy=  -0.459291687366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1147
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0311: real time    1.0313
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1569: real time    1.1740

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1260546E-06  (-0.2168451E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0699209 magnetization 

  free energy =  -0.459546015157E+03  energy without entropy=  -0.459291683920E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.96253  -631.32894  -624.19287    -1.29534     1.84002    -1.26970
  Hartree     7.34229     3.07860     5.60437    -0.48272     0.49515    -0.13090
  E(xc)    -439.87053  -439.90996  -439.93999    -0.00836    -0.04299    -0.02456
  Local      16.30775    26.03660    19.64447     0.66867    -2.20035    -0.08454
  n-local   378.76337   378.76337   378.76337     0.00000     0.00000     0.00000
  augment    17.21859    17.21859    17.21859     0.00000     0.00000     0.00000
  Kinetic   621.39642   622.88897   623.84643    -0.04487     0.83915     0.85565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.28388     8.83575    13.03288    -1.16262     0.93098    -0.65404
  in kB       3.54313     2.77442     4.09232    -0.36506     0.29233    -0.20537
  external pressure =        3.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.63 kB
  Total+kin.     5.668       5.029       6.178      -0.509       0.371      -0.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.54601516 eV

  energy  without entropy=     -459.29168392  energy(sigma->0) =     -459.41884954
 
 d Force = 0.5447397E-01[ 0.358E-01, 0.732E-01]  d Energy = 0.5447518E-01-0.121E-05
 d Force = 0.1032755E+00[ 0.633E-01, 0.143E+00]  d Ewald  = 0.1032718E+00 0.370E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.546015  see above
  kinetic energy EKIN   =        10.470913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.33 K)
  nose potential ES     =       -12.432753
  nose kinetic   EPS    =         0.167592
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340264 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5820
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6407.81 KBytes
  max/ min on nodes  :        802.58        798.63

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.014
     LOOP+:  cpu time    6.1667: real time    6.5419


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1229
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6025: real time    1.6027
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7782: real time    1.8205

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.6032582E-01  (-0.1151716E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0697591 magnetization 

  free energy =  -0.459606340850E+03  energy without entropy=  -0.459351477921E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0714: real time    1.0717
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2688: real time    1.2896

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1262977E-04  (-0.1258991E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0697130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.459606353480E+03  energy without entropy=  -0.459351486473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1071
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0621: real time    1.0624
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1876: real time    1.1942

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1238350E-06  (-0.2114985E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0697130 magnetization 

  free energy =  -0.459606353604E+03  energy without entropy=  -0.459351489450E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.13789  -631.37661  -624.08448    -1.26107     1.93427    -1.27536
  Hartree     7.29789     3.05049     5.62618    -0.45270     0.51543    -0.13678
  E(xc)    -439.86085  -439.90336  -439.93164    -0.00596    -0.04439    -0.02420
  Local      16.49208    26.10452    19.55691     0.62899    -2.28254    -0.06339
  n-local   378.73094   378.73094   378.73094     0.00000     0.00000     0.00000
  augment    17.21692    17.21692    17.21692     0.00000     0.00000     0.00000
  Kinetic   621.28016   622.89304   623.85008    -0.10897     0.85756     0.85429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.10776     8.80446    13.05341    -1.19971     0.98033    -0.64544
  in kB       3.48783     2.76459     4.09876    -0.37671     0.30782    -0.20267
  external pressure =        3.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.68 kB
  Total+kin.     5.670       5.099       6.276      -0.522       0.386      -0.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.60635360 eV

  energy  without entropy=     -459.35148945  energy(sigma->0) =     -459.47892153
 
 d Force = 0.6033207E-01[ 0.410E-01, 0.797E-01]  d Energy = 0.6033845E-01-0.637E-05
 d Force = 0.1146717E+00[ 0.732E-01, 0.156E+00]  d Ewald  = 0.1146678E+00 0.397E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.606354  see above
  kinetic energy EKIN   =        10.829244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.46 K)
  nose potential ES     =       -12.705130
  nose kinetic   EPS    =         0.139809
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342431 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5417
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.62 KBytes
  max/ min on nodes  :        802.46        798.01

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time    6.2313: real time    6.5714


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6084: real time    1.6086
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7839: real time    1.8251

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.6464770E-01  (-0.1224482E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0695347 magnetization 

  free energy =  -0.459671001176E+03  energy without entropy=  -0.459415528759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1172
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0604: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1477508E-04  (-0.1472951E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0694860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.459671015951E+03  energy without entropy=  -0.459415546828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0293: real time    1.0295
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1617: real time    1.1772

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1404987E-06  (-0.2411652E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0694860 magnetization 

  free energy =  -0.459671016092E+03  energy without entropy=  -0.459415543760E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.32302  -631.41446  -623.98409    -1.21760     2.02467    -1.28711
  Hartree     7.24970     3.02924     5.64187    -0.42190     0.53243    -0.14739
  E(xc)    -439.85062  -439.89368  -439.92276    -0.00375    -0.04543    -0.02368
  Local      16.68604    26.15481    19.49045     0.58374    -2.34806    -0.02559
  n-local   378.69058   378.69058   378.69058     0.00000     0.00000     0.00000
  augment    17.21510    17.21510    17.21510     0.00000     0.00000     0.00000
  Kinetic   621.16842   622.89607   623.84063    -0.17109     0.87321     0.84942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.92471     8.76616    13.06029    -1.23060     1.03682    -0.63436
  in kB       3.43035     2.75257     4.10092    -0.38641     0.32556    -0.19919
  external pressure =        3.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      5.73 kB
  Total+kin.     5.665       5.165       6.369      -0.533       0.403      -0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.67101609 eV

  energy  without entropy=     -459.41554376  energy(sigma->0) =     -459.54327993
 
 d Force = 0.6465127E-01[ 0.447E-01, 0.846E-01]  d Energy = 0.6466249E-01-0.112E-04
 d Force = 0.1225884E+00[ 0.797E-01, 0.165E+00]  d Ewald  = 0.1225849E+00 0.352E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.671016  see above
  kinetic energy EKIN   =        11.168820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.01 K)
  nose potential ES     =       -12.948560
  nose kinetic   EPS    =         0.106239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344517 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3776: real time    0.5284
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        802.27        798.32

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time    6.1841: real time    6.5255


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5787: real time    1.5791
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7544: real time    1.7897

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6733451E-01  (-0.1345061E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0692967 magnetization 

  free energy =  -0.459738350462E+03  energy without entropy=  -0.459482214154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2112492E-04  (-0.2110195E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0692443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305

  free energy =  -0.459738371587E+03  energy without entropy=  -0.459482231411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1108
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0828: real time    1.0830
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2104: real time    1.2230

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2367833E-06  (-0.3245871E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0692443 magnetization 

  free energy =  -0.459738371824E+03  energy without entropy=  -0.459482235443E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.51503  -631.44151  -623.89199    -1.16547     2.11018    -1.30515
  Hartree     7.19685     3.01451     5.65315    -0.39070     0.54589    -0.16286
  E(xc)    -439.83905  -439.88119  -439.91324    -0.00177    -0.04614    -0.02300
  Local      16.88763    26.18724    19.44273     0.53343    -2.39573     0.02905
  n-local   378.65153   378.65153   378.65153     0.00000     0.00000     0.00000
  augment    17.21312    17.21312    17.21312     0.00000     0.00000     0.00000
  Kinetic   621.06335   622.89705   623.82025    -0.23045     0.88632     0.84078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.74692     8.72926    13.06407    -1.25495     1.10052    -0.62118
  in kB       3.37453     2.74098     4.10211    -0.39405     0.34556    -0.19505
  external pressure =        3.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.37 kB
  total pressure  =      5.78 kB
  Total+kin.     5.655       5.227       6.455      -0.540       0.420      -0.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.73837182 eV

  energy  without entropy=     -459.48223544  energy(sigma->0) =     -459.61030363
 
 d Force = 0.6735030E-01[ 0.467E-01, 0.880E-01]  d Energy = 0.6735573E-01-0.543E-05
 d Force = 0.1269606E+00[ 0.828E-01, 0.171E+00]  d Ewald  = 0.1269575E+00 0.313E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.738372  see above
  kinetic energy EKIN   =        11.475645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.54 K)
  nose potential ES     =       -13.154674
  nose kinetic   EPS    =         0.070967
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346433 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3814: real time    0.5714
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.90 KBytes
  max/ min on nodes  :        802.42        797.89

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time    6.2121: real time    6.5858


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6093: real time    1.6095
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7849: real time    1.8228

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.6835796E-01  (-0.1206186E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0690408 magnetization 

  free energy =  -0.459806729546E+03  energy without entropy=  -0.459549882453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1089
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0619: real time    1.0621
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2644

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1483053E-04  (-0.1477897E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0689964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106

  free energy =  -0.459806744376E+03  energy without entropy=  -0.459549902552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0843: real time    1.0845
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2123: real time    1.2285

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1284393E-06  (-0.2665267E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0689964 magnetization 

  free energy =  -0.459806744505E+03  energy without entropy=  -0.459549898355E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.71097  -631.45697  -623.80849    -1.10537     2.18981    -1.32959
  Hartree     7.14223     3.00783     5.65867    -0.35982     0.55586    -0.18299
  E(xc)    -439.82562  -439.86719  -439.90311    -0.00001    -0.04654    -0.02214
  Local      17.09082    26.19991    19.41471     0.47921    -2.42480     0.09969
  n-local   378.61297   378.61297   378.61297     0.00000     0.00000     0.00000
  augment    17.21108    17.21108    17.21108     0.00000     0.00000     0.00000
  Kinetic   620.96771   622.89634   623.78987    -0.28621     0.89652     0.82837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.57673     8.69247    13.06422    -1.27220     1.17085    -0.60667
  in kB       3.32109     2.72943     4.10216    -0.39947     0.36765    -0.19049
  external pressure =        3.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.43 kB
  total pressure  =      5.82 kB
  Total+kin.     5.639       5.282       6.532      -0.545       0.436      -0.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.80674450 eV

  energy  without entropy=     -459.54989836  energy(sigma->0) =     -459.67832143
 
 d Force = 0.6837026E-01[ 0.472E-01, 0.895E-01]  d Energy = 0.6837268E-01-0.242E-05
 d Force = 0.1279001E+00[ 0.825E-01, 0.173E+00]  d Ewald  = 0.1278974E+00 0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.806745  see above
  kinetic energy EKIN   =        11.735868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.63 K)
  nose potential ES     =       -13.315908
  nose kinetic   EPS    =         0.038685
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348098 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3795: real time    0.5479
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6405.47 KBytes
  max/ min on nodes  :        802.54        797.81

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time    6.2447: real time    6.5790


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6122: real time    1.6127
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7880: real time    1.8249

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.6781794E-01  (-0.1293328E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0687948 magnetization 

  free energy =  -0.459874562311E+03  energy without entropy=  -0.459616980334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1268
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0831: real time    1.0834
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2672: real time    1.3039

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1532800E-04  (-0.1530985E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0687481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.6907

  free energy =  -0.459874577639E+03  energy without entropy=  -0.459616990407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1292: real time    1.1295
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2725

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1560684E-06  (-0.2613887E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0687481 magnetization 

  free energy =  -0.459874577795E+03  energy without entropy=  -0.459616994275E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.90792  -631.46029  -623.73387    -1.03817     2.26270    -1.36041
  Hartree     7.08498     3.00827     5.66061    -0.32963     0.56215    -0.20770
  E(xc)    -439.81050  -439.85368  -439.89275     0.00155    -0.04665    -0.02110
  Local      17.29363    26.19387    19.40325     0.42180    -2.43476     0.18581
  n-local   378.57166   378.57166   378.57166     0.00000     0.00000     0.00000
  augment    17.20901    17.20901    17.20901     0.00000     0.00000     0.00000
  Kinetic   620.88351   622.89294   623.75156    -0.33772     0.90406     0.81215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41289     8.65029    13.05798    -1.28217     1.24750    -0.59124
  in kB       3.26964     2.71619     4.10020    -0.40260     0.39172    -0.18565
  external pressure =        3.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.48 kB
  total pressure  =      5.84 kB
  Total+kin.     5.612       5.324       6.596      -0.546       0.453      -0.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.87457780 eV

  energy  without entropy=     -459.61699428  energy(sigma->0) =     -459.74578604
 
 d Force = 0.6782329E-01[ 0.462E-01, 0.895E-01]  d Energy = 0.6783329E-01-0.100E-04
 d Force = 0.1256563E+00[ 0.793E-01, 0.172E+00]  d Ewald  = 0.1256542E+00 0.206E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.874578  see above
  kinetic energy EKIN   =        11.936896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.87 K)
  nose potential ES     =       -13.425850
  nose kinetic   EPS    =         0.014091
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349441 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3792: real time    0.5643
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6406.37 KBytes
  max/ min on nodes  :        802.38        798.63

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time    6.3045: real time    6.6750


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1178
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5992: real time    1.5994
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7758: real time    1.8122

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.6587788E-01  (-0.1242578E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0685322 magnetization 

  free energy =  -0.459940455519E+03  energy without entropy=  -0.459682115114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2750

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1345223E-04  (-0.1337889E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0684961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.459940468971E+03  energy without entropy=  -0.459682134614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0099: real time    1.0100
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1358: real time    1.1506

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.7383278E-07  (-0.2560004E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0684961 magnetization 

  free energy =  -0.459940469045E+03  energy without entropy=  -0.459682129707E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.10307  -631.45126  -623.66841    -0.96492     2.32808    -1.39746
  Hartree     7.02766     3.01724     5.65716    -0.30069     0.56492    -0.23677
  E(xc)    -439.79474  -439.84255  -439.88255     0.00289    -0.04648    -0.01993
  Local      17.49090    26.16792    19.40960     0.36249    -2.42556     0.28621
  n-local   378.53402   378.53402   378.53402     0.00000     0.00000     0.00000
  augment    17.20696    17.20696    17.20696     0.00000     0.00000     0.00000
  Kinetic   620.81270   622.88671   623.70642    -0.38455     0.90841     0.79219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26294     8.60755    13.05171    -1.28479     1.32937    -0.57576
  in kB       3.22256     2.70277     4.09823    -0.40342     0.41742    -0.18079
  external pressure =        3.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.52 kB
  total pressure  =      5.86 kB
  Total+kin.     5.577       5.354       6.646      -0.544       0.470      -0.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.94046904 eV

  energy  without entropy=     -459.68212971  energy(sigma->0) =     -459.81129938
 
 d Force = 0.6584234E-01[ 0.438E-01, 0.879E-01]  d Energy = 0.6589125E-01-0.489E-04
 d Force = 0.1206568E+00[ 0.736E-01, 0.168E+00]  d Ewald  = 0.1206553E+00 0.149E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.940469  see above
  kinetic energy EKIN   =        12.068388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.96 K)
  nose potential ES     =       -13.479549
  nose kinetic   EPS    =         0.001208
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350422 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3802: real time    0.5582
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        803.05        798.71

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time    6.1648: real time    6.5302


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5863: real time    1.5868
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7615: real time    1.7993

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6270221E-01  (-0.1157879E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0682742 magnetization 

  free energy =  -0.460003171181E+03  energy without entropy=  -0.459744076468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2765

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1420187E-04  (-0.1419489E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0682526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  0.7711

  free energy =  -0.460003185382E+03  energy without entropy=  -0.459744084765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1108
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0638: real time    1.0640
       DOS:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.1918: real time    1.2055

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1481435E-06  (-0.2349817E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0682526 magnetization 

  free energy =  -0.460003185531E+03  energy without entropy=  -0.459744089265E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2184: real time    0.2184
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.29385  -631.42997  -623.61239    -0.88674     2.38536    -1.44044
  Hartree     6.96954     3.03325     5.65073    -0.27362     0.56420    -0.26972
  E(xc)    -439.77981  -439.83473  -439.87256     0.00392    -0.04605    -0.01864
  Local      17.68134    26.12419    19.43021     0.30263    -2.39755     0.39936
  n-local   378.49243   378.49243   378.49243     0.00000     0.00000     0.00000
  augment    17.20500    17.20500    17.20500     0.00000     0.00000     0.00000
  Kinetic   620.75660   622.87663   623.65656    -0.42630     0.90982     0.76875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11976     8.55532    13.03849    -1.28011     1.41579    -0.56069
  in kB       3.17760     2.68637     4.09408    -0.40195     0.44456    -0.17605
  external pressure =        3.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.54 kB
  total pressure  =      5.86 kB
  Total+kin.     5.529       5.364       6.676      -0.538       0.486      -0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.00318553 eV

  energy  without entropy=     -459.74408927  energy(sigma->0) =     -459.87363740
 
 d Force = 0.6270877E-01[ 0.405E-01, 0.850E-01]  d Energy = 0.6271649E-01-0.771E-05
 d Force = 0.1134708E+00[ 0.659E-01, 0.161E+00]  d Ewald  = 0.1134697E+00 0.110E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.003186  see above
  kinetic energy EKIN   =        12.123282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  376.66 K)
  nose potential ES     =       -13.473765
  nose kinetic   EPS    =         0.002759
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350910 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3794: real time    0.5968
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6405.20 KBytes
  max/ min on nodes  :        803.28        798.87

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time    6.2022: real time    6.6156


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6144: real time    1.6147
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7903: real time    1.8298

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5870140E-01  (-0.1069812E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0680348 magnetization 

  free energy =  -0.460061886779E+03  energy without entropy=  -0.459802040792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2699

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1114667E-04  (-0.1109025E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0680212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6979
  0.6979

  free energy =  -0.460061897926E+03  energy without entropy=  -0.459802059136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0959: real time    1.0961
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2111: real time    1.2400

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4985213E-07  (-0.2095187E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0680212 magnetization 

  free energy =  -0.460061897975E+03  energy without entropy=  -0.459802053826E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.47800  -631.39689  -623.56609    -0.80482     2.43411    -1.48891
  Hartree     6.91262     3.05748     5.63958    -0.24876     0.56028    -0.30622
  E(xc)    -439.76684  -439.82990  -439.86255     0.00459    -0.04538    -0.01717
  Local      17.86132    26.06219    19.46613     0.24365    -2.35155     0.52354
  n-local   378.45483   378.45483   378.45483     0.00000     0.00000     0.00000
  augment    17.20316    17.20316    17.20316     0.00000     0.00000     0.00000
  Kinetic   620.71600   622.86320   623.60278    -0.46298     0.90791     0.74219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99160     8.50257    13.02634    -1.26832     1.50537    -0.54658
  in kB       3.13736     2.66980     4.09026    -0.39825     0.47269    -0.17162
  external pressure =        3.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.54 kB
  total pressure  =      5.84 kB
  Total+kin.     5.471       5.358       6.690      -0.528       0.502      -0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.06189798 eV

  energy  without entropy=     -459.80205383  energy(sigma->0) =     -459.93197590
 
 d Force = 0.5868103E-01[ 0.363E-01, 0.811E-01]  d Energy = 0.5871244E-01-0.314E-04
 d Force = 0.1047727E+00[ 0.571E-01, 0.152E+00]  d Ewald  = 0.1047724E+00 0.364E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2166


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.061898  see above
  kinetic energy EKIN   =        12.098402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.89 K)
  nose potential ES     =       -13.407146
  nose kinetic   EPS    =         0.019698
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350944 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3800: real time    0.5485
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6405.98 KBytes
  max/ min on nodes  :        803.55        798.87

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time    6.2450: real time    6.6159


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5633: real time    1.5637
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7772

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5413732E-01  (-0.9478009E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0678175 magnetization 

  free energy =  -0.460116035250E+03  energy without entropy=  -0.459855467955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7727735E-05  (-0.7710855E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0678115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  0.7269

  free energy =  -0.460116042978E+03  energy without entropy=  -0.459855471600E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.9170: real time    0.9172
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0434: real time    1.0598

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4601452E-07  (-0.1508596E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0678115 magnetization 

  free energy =  -0.460116043024E+03  energy without entropy=  -0.459855474946E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.65368  -631.35281  -623.52980    -0.72038     2.47406    -1.54227
  Hartree     6.85619     3.08763     5.62582    -0.22662     0.55332    -0.34572
  E(xc)    -439.75622  -439.82684  -439.85274     0.00487    -0.04443    -0.01553
  Local      18.03040    25.98547    19.51433     0.18702    -2.28883     0.65685
  n-local   378.42169   378.42169   378.42169     0.00000     0.00000     0.00000
  augment    17.20149    17.20149    17.20149     0.00000     0.00000     0.00000
  Kinetic   620.69116   622.84535   623.54673    -0.49437     0.90299     0.71277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.87953     8.45048    13.01603    -1.24947     1.59712    -0.53390
  in kB       3.10217     2.65345     4.08703    -0.39233     0.50149    -0.16764
  external pressure =        3.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.53 kB
  total pressure  =      5.81 kB
  Total+kin.     5.403       5.336       6.685      -0.516       0.517      -0.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.11604302 eV

  energy  without entropy=     -459.85547495  energy(sigma->0) =     -459.98575898
 
 d Force = 0.5413707E-01[ 0.318E-01, 0.764E-01]  d Energy = 0.5414505E-01-0.798E-05
 d Force = 0.9531189E-01[ 0.479E-01, 0.143E+00]  d Ewald  = 0.9531221E-01-0.317E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2152


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.116043  see above
  kinetic energy EKIN   =        11.994849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.67 K)
  nose potential ES     =       -13.280303
  nose kinetic   EPS    =         0.051016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350481 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.3806: real time    0.5542
    FEWALD:  cpu time    0.0233: real time    0.0249

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        803.52        798.67

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time    6.0305: real time    6.3932


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5807: real time    1.5809
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7564: real time    1.7949

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4948149E-01  (-0.1158676E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0676149 magnetization 

  free energy =  -0.460165524472E+03  energy without entropy=  -0.459904259061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0601: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2659

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1586290E-04  (-0.1579324E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0676191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512

  free energy =  -0.460165540334E+03  energy without entropy=  -0.459904282583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1186: real time    1.1187
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2453: real time    1.2645

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.7891231E-07  (-0.2765891E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0676191 magnetization 

  free energy =  -0.460165540413E+03  energy without entropy=  -0.459904276202E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.81952  -631.29885  -623.50377    -0.63460     2.50514    -1.59980
  Hartree     6.80195     3.12464     5.60797    -0.20753     0.54381    -0.38777
  E(xc)    -439.74770  -439.82415  -439.84367     0.00492    -0.04310    -0.01387
  Local      18.18612    25.89418    19.57597     0.13433    -2.21119     0.79728
  n-local   378.38749   378.38749   378.38749     0.00000     0.00000     0.00000
  augment    17.19996    17.19996    17.19996     0.00000     0.00000     0.00000
  Kinetic   620.68204   622.82339   623.48853    -0.52088     0.89478     0.68087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77884     8.39518    13.00100    -1.22376     1.68944    -0.52330
  in kB       3.07055     2.63608     4.08231    -0.38426     0.53048    -0.16431
  external pressure =        3.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.50 kB
  total pressure  =      5.76 kB
  Total+kin.     5.324       5.295       6.661      -0.500       0.531      -0.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.16554041 eV

  energy  without entropy=     -459.90427620  energy(sigma->0) =     -460.03490831
 
 d Force = 0.4946591E-01[ 0.273E-01, 0.716E-01]  d Energy = 0.4949739E-01-0.315E-04
 d Force = 0.8585473E-01[ 0.389E-01, 0.133E+00]  d Ewald  = 0.8585546E-01-0.731E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1943


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.165540  see above
  kinetic energy EKIN   =        11.817874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  367.18 K)
  nose potential ES     =       -13.095788
  nose kinetic   EPS    =         0.093850
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349604 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3788: real time    0.5297
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6405.62 KBytes
  max/ min on nodes  :        802.62        797.97

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
     LOOP+:  cpu time    6.2247: real time    6.5601


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5924: real time    1.5926
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7684: real time    1.8046

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4503520E-01  (-0.1029730E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0674303 magnetization 

  free energy =  -0.460210575533E+03  energy without entropy=  -0.459948654847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1079: real time    1.1082
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2978: real time    1.3150

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1309541E-04  (-0.1306395E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0674450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158

  free energy =  -0.460210588629E+03  energy without entropy=  -0.459948661577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1204: real time    1.1209
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2665

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1037947E-06  (-0.2225922E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0674450 magnetization 

  free energy =  -0.460210588732E+03  energy without entropy=  -0.459948665656E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0725: real time    0.0725
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.97464  -631.23636  -623.48828    -0.54860     2.52742    -1.66069
  Hartree     6.74891     3.16612     5.58803    -0.19180     0.53203    -0.43171
  E(xc)    -439.74073  -439.82079  -439.83586     0.00489    -0.04142    -0.01222
  Local      18.32923    25.79238    19.64848     0.08696    -2.12057     0.94273
  n-local   378.35760   378.35760   378.35760     0.00000     0.00000     0.00000
  augment    17.19858    17.19858    17.19858     0.00000     0.00000     0.00000
  Kinetic   620.68828   622.79622   623.42874    -0.54268     0.88358     0.64675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69574     8.34227    12.98580    -1.19123     1.78105    -0.51515
  in kB       3.04446     2.61947     4.07754    -0.37405     0.55925    -0.16176
  external pressure =        3.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.45 kB
  total pressure  =      5.70 kB
  Total+kin.     5.240       5.240       6.620      -0.481       0.545      -0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21058873 eV

  energy  without entropy=     -459.94866566  energy(sigma->0) =     -460.07962719
 
 d Force = 0.4501795E-01[ 0.233E-01, 0.667E-01]  d Energy = 0.4504832E-01-0.304E-04
 d Force = 0.7712749E-01[ 0.310E-01, 0.123E+00]  d Ewald  = 0.7712848E-01-0.990E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2179


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.210589  see above
  kinetic energy EKIN   =        11.576319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.67 K)
  nose potential ES     =       -12.857958
  nose kinetic   EPS    =         0.143884
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348344 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3785: real time    0.5654
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6406.80 KBytes
  max/ min on nodes  :        802.93        797.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time    6.3177: real time    6.6999


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1242
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5744: real time    1.5747
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7509: real time    1.7942

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4119297E-01  (-0.9954915E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0672605 magnetization 

  free energy =  -0.460251781599E+03  energy without entropy=  -0.459989235447E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0938: real time    1.0940
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2885: real time    1.3066

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1172429E-04  (-0.1165492E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0672794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.460251793324E+03  energy without entropy=  -0.459989251754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0134: real time    1.0136
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1455: real time    1.1638

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.4995672E-07  (-0.2447713E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0672794 magnetization 

  free energy =  -0.460251793373E+03  energy without entropy=  -0.459989246608E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.11863  -631.16689  -623.48353    -0.46337     2.54114    -1.72401
  Hartree     6.69788     3.21259     5.56430    -0.17970     0.51851    -0.47691
  E(xc)    -439.73488  -439.81639  -439.82914     0.00486    -0.03948    -0.01053
  Local      18.45917    25.68127    19.73321     0.04640    -2.01925     1.09089
  n-local   378.33133   378.33133   378.33133     0.00000     0.00000     0.00000
  augment    17.19725    17.19725    17.19725     0.00000     0.00000     0.00000
  Kinetic   620.70867   622.76391   623.36721    -0.56044     0.86936     0.61083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62929     8.29159    12.96913    -1.15225     1.87028    -0.50973
  in kB       3.02359     2.60355     4.07230    -0.36181     0.58727    -0.16006
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.40 kB
  total pressure  =      5.63 kB
  Total+kin.     5.150       5.173       6.564      -0.460       0.559      -0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.25179337 eV

  energy  without entropy=     -459.98924661  energy(sigma->0) =     -460.12051999
 
 d Force = 0.4119561E-01[ 0.200E-01, 0.624E-01]  d Energy = 0.4120464E-01-0.903E-05
 d Force = 0.6978169E-01[ 0.247E-01, 0.115E+00]  d Ewald  = 0.6978282E-01-0.114E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.251793  see above
  kinetic energy EKIN   =        11.281841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.52 K)
  nose potential ES     =       -12.572766
  nose kinetic   EPS    =         0.195965
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346754 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3796: real time    0.5459
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.27 KBytes
  max/ min on nodes  :        803.91        797.07

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.985
     LOOP+:  cpu time    6.1763: real time    6.5473


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1207
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6072: real time    1.6076
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7825: real time    1.8260

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3810363E-01  (-0.1016274E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0670894 magnetization 

  free energy =  -0.460289896957E+03  energy without entropy=  -0.460026771704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1101486E-04  (-0.1104024E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0671212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8598
  0.8598

  free energy =  -0.460289907972E+03  energy without entropy=  -0.460026777209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1226
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9780: real time    0.9782
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1064: real time    1.1296

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1071385E-06  (-0.1841652E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0671212 magnetization 

  free energy =  -0.460289908079E+03  energy without entropy=  -0.460026781065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.25159  -631.09210  -623.48970    -0.37977     2.54665    -1.78884
  Hartree     6.64808     3.26140     5.53900    -0.17161     0.50360    -0.52278
  E(xc)    -439.73017  -439.81104  -439.82258     0.00476    -0.03743    -0.00876
  Local      18.57746    25.56554    19.82728     0.01403    -1.90944     1.23981
  n-local   378.29910   378.29910   378.29910     0.00000     0.00000     0.00000
  augment    17.19598    17.19598    17.19598     0.00000     0.00000     0.00000
  Kinetic   620.74206   622.72564   623.30407    -0.57452     0.85233     0.57338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56942     8.23303    12.94167    -1.10711     1.95572    -0.50719
  in kB       3.00479     2.58517     4.06368    -0.34763     0.61410    -0.15926
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      5.55 kB
  Total+kin.     5.056       5.092       6.494      -0.436       0.571      -0.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.28990808 eV

  energy  without entropy=     -460.02678106  energy(sigma->0) =     -460.15834457
 
 d Force = 0.3812038E-01[ 0.174E-01, 0.589E-01]  d Energy = 0.3811471E-01 0.568E-05
 d Force = 0.6434810E-01[ 0.205E-01, 0.108E+00]  d Ewald  = 0.6434944E-01-0.134E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2174


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.289908  see above
  kinetic energy EKIN   =        10.947661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.14 K)
  nose potential ES     =       -12.247468
  nose kinetic   EPS    =         0.244796
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344919 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3783: real time    0.5437
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.51 KBytes
  max/ min on nodes  :        803.59        796.05

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
     LOOP+:  cpu time    6.1390: real time    6.5118


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6043: real time    1.6048
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7800: real time    1.8168

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3597012E-01  (-0.9627387E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0669331 magnetization 

  free energy =  -0.460325878092E+03  energy without entropy=  -0.460062204502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0384: real time    1.0388
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2295: real time    1.2454

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7580625E-05  (-0.7492681E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0669689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  0.6392

  free energy =  -0.460325885673E+03  energy without entropy=  -0.460062222073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1114
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0298: real time    1.0301
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1573: real time    1.1708

 eigenvalue-minimisations  :   520
 total energy-change (2. order) : 0.3275272E-07  (-0.1737288E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0669689 magnetization 

  free energy =  -0.460325885640E+03  energy without entropy=  -0.460062214983E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.37399  -631.01373  -623.50688    -0.29851     2.54442    -1.85422
  Hartree     6.59984     3.31317     5.50992    -0.16736     0.48786    -0.56877
  E(xc)    -439.72677  -439.80503  -439.81505     0.00451    -0.03529    -0.00697
  Local      18.68486    25.44650    19.93253    -0.00925    -1.79352     1.38767
  n-local   378.27220   378.27220   378.27220     0.00000     0.00000     0.00000
  augment    17.19476    17.19476    17.19476     0.00000     0.00000     0.00000
  Kinetic   620.78642   622.68130   623.23930    -0.58590     0.83244     0.53443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52583     8.17767    12.91529    -1.05650     2.03591    -0.50785
  in kB       2.99111     2.56778     4.05540    -0.33174     0.63928    -0.15946
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.46 kB
  Total+kin.     4.963       5.005       6.414      -0.411       0.583      -0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.32588564 eV

  energy  without entropy=     -460.06221498  energy(sigma->0) =     -460.19405031
 
 d Force = 0.3596658E-01[ 0.158E-01, 0.561E-01]  d Energy = 0.3597756E-01-0.110E-04
 d Force = 0.6120739E-01[ 0.188E-01, 0.104E+00]  d Ewald  = 0.6120899E-01-0.160E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.325886  see above
  kinetic energy EKIN   =        10.587635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.95 K)
  nose potential ES     =       -11.890302
  nose kinetic   EPS    =         0.285607
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342945 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3787: real time    0.5583
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        804.06        795.51

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.981
     LOOP+:  cpu time    6.1602: real time    6.5026


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5211: real time    1.5217
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6968: real time    1.7360

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3492771E-01  (-0.9797678E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0667825 magnetization 

  free energy =  -0.460360813384E+03  energy without entropy=  -0.460096640257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1227
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0478: real time    1.0480
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2451: real time    1.2627

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6345098E-05  (-0.6294469E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0668224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  0.6664

  free energy =  -0.460360819729E+03  energy without entropy=  -0.460096641180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8677: real time    0.8679
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9923: real time    1.0067

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.1418812E-09  (-0.1355425E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0668224 magnetization 

  free energy =  -0.460360819729E+03  energy without entropy=  -0.460096644164E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.48662  -630.93347  -623.53513    -0.22013     2.53497    -1.91920
  Hartree     6.55265     3.36519     5.47916    -0.16702     0.47166    -0.61441
  E(xc)    -439.72465  -439.79838  -439.80589     0.00412    -0.03310    -0.00516
  Local      18.78319    25.32896    20.04632    -0.02254    -1.67379     1.53291
  n-local   378.23771   378.23771   378.23771     0.00000     0.00000     0.00000
  augment    17.19359    17.19359    17.19359     0.00000     0.00000     0.00000
  Kinetic   620.84028   622.63004   623.17286    -0.59502     0.80993     0.49411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48467     8.11214    12.87714    -1.00058     2.10967    -0.51175
  in kB       2.97818     2.54721     4.04342    -0.31418     0.66244    -0.16069
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.37 kB
  Total+kin.     4.870       4.910       6.325      -0.384       0.594      -0.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.36081973 eV

  energy  without entropy=     -460.09664416  energy(sigma->0) =     -460.22873195
 
 d Force = 0.3494147E-01[ 0.155E-01, 0.544E-01]  d Energy = 0.3493409E-01 0.738E-05
 d Force = 0.6061077E-01[ 0.196E-01, 0.102E+00]  d Ewald  = 0.6061235E-01-0.158E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.360820  see above
  kinetic energy EKIN   =        10.215413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.39 K)
  nose potential ES     =       -11.510145
  nose kinetic   EPS    =         0.314682
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340869 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3772: real time    0.5478
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        804.26        795.55

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.980
     LOOP+:  cpu time    5.9158: real time    6.2512


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1205
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5929: real time    1.5932
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7685: real time    1.8095

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3510128E-01  (-0.1143897E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0666327 magnetization 

  free energy =  -0.460395921007E+03  energy without entropy=  -0.460131274584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0440: real time    1.0443
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2314: real time    1.2507

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1193043E-04  (-0.1186657E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0666711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5632
  0.5632

  free energy =  -0.460395932938E+03  energy without entropy=  -0.460131294048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9598: real time    0.9600
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0845: real time    1.1015

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5510628E-08  (-0.2116418E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0666711 magnetization 

  free energy =  -0.460395932943E+03  energy without entropy=  -0.460131287617E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0670
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2959: real time    0.2962
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.59055  -630.85292  -623.57441    -0.14501     2.51891    -1.98291
  Hartree     6.50602     3.41781     5.44511    -0.17050     0.45549    -0.65911
  E(xc)    -439.72323  -439.79083  -439.79530     0.00369    -0.03083    -0.00330
  Local      18.87445    25.21416    20.17014    -0.02525    -1.55258     1.67392
  n-local   378.20818   378.20818   378.20818     0.00000     0.00000     0.00000
  augment    17.19238    17.19238    17.19238     0.00000     0.00000     0.00000
  Kinetic   620.90142   622.57179   623.10411    -0.60267     0.78498     0.45243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45718     8.04908    12.83872    -0.93974     2.17597    -0.51897
  in kB       2.96955     2.52741     4.03135    -0.29508     0.68325    -0.16296
  external pressure =        3.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.28 kB
  Total+kin.     4.781       4.815       6.234      -0.357       0.603      -0.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39593294 eV

  energy  without entropy=     -460.13128762  energy(sigma->0) =     -460.26361028
 
 d Force = 0.3509018E-01[ 0.163E-01, 0.539E-01]  d Energy = 0.3511321E-01-0.230E-04
 d Force = 0.6264118E-01[ 0.231E-01, 0.102E+00]  d Ewald  = 0.6264277E-01-0.159E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.395933  see above
  kinetic energy EKIN   =         9.843609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.84 K)
  nose potential ES     =       -11.116178
  nose kinetic   EPS    =         0.329702
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338800 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3745: real time    0.5269
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.52        795.66

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.980
     LOOP+:  cpu time    6.0731: real time    6.4016


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5523: real time    1.5528
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7282: real time    1.7648

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3647066E-01  (-0.1089187E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0664706 magnetization 

  free energy =  -0.460432403595E+03  energy without entropy=  -0.460167324638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1114
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0676: real time    1.0678
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2734

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1131312E-04  (-0.1129266E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0665113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.460432414908E+03  energy without entropy=  -0.460167332548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9925: real time    0.9928
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1164: real time    1.1322

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4871390E-07  (-0.1814592E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0665113 magnetization 

  free energy =  -0.460432414957E+03  energy without entropy=  -0.460167334680E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.68699  -630.77359  -623.62457    -0.07339     2.49686    -2.04451
  Hartree     6.46010     3.46913     5.40917    -0.17781     0.43960    -0.70251
  E(xc)    -439.72162  -439.78195  -439.78415     0.00332    -0.02846    -0.00139
  Local      18.95995    25.10551    20.30248    -0.01679    -1.43183     1.80955
  n-local   378.17179   378.17179   378.17179     0.00000     0.00000     0.00000
  augment    17.19109    17.19109    17.19109     0.00000     0.00000     0.00000
  Kinetic   620.96838   622.50642   623.03223    -0.60939     0.75796     0.40947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.43122     7.97692    12.78655    -0.87407     2.23413    -0.52939
  in kB       2.96140     2.50475     4.01497    -0.27446     0.70151    -0.16623
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      5.18 kB
  Total+kin.     4.696       4.717       6.138      -0.328       0.612      -0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.43241496 eV

  energy  without entropy=     -460.16733468  energy(sigma->0) =     -460.29987482
 
 d Force = 0.3647857E-01[ 0.184E-01, 0.546E-01]  d Energy = 0.3648201E-01-0.345E-05
 d Force = 0.6727077E-01[ 0.292E-01, 0.105E+00]  d Ewald  = 0.6727190E-01-0.112E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.1929


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.432415  see above
  kinetic energy EKIN   =         9.483384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.64 K)
  nose potential ES     =       -10.717576
  nose kinetic   EPS    =         0.329868
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336738 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.5221
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.52        796.41

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.979
     LOOP+:  cpu time    6.0853: real time    6.3963


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1152
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.4726: real time    1.4729
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6487: real time    1.6845

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.3904275E-01  (-0.8907984E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0662931 magnetization 

  free energy =  -0.460471457656E+03  energy without entropy=  -0.460205972931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0491: real time    1.0492
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2371: real time    1.2562

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5039384E-05  (-0.5012622E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0663319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

  free energy =  -0.460471462695E+03  energy without entropy=  -0.460205983652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8636: real time    0.8640
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9876: real time    1.0034

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1625813E-07  (-0.1078458E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0663319 magnetization 

  free energy =  -0.460471462679E+03  energy without entropy=  -0.460205978982E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0605
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.77728  -630.69680  -623.68540    -0.00540     2.46948    -2.10324
  Hartree     6.41354     3.51908     5.37000    -0.18878     0.42438    -0.74411
  E(xc)    -439.71888  -439.77135  -439.77340     0.00310    -0.02600     0.00050
  Local      19.04258    25.00436    20.44464     0.00298    -1.31354     1.93870
  n-local   378.13301   378.13301   378.13301     0.00000     0.00000     0.00000
  augment    17.18964    17.18964    17.18964     0.00000     0.00000     0.00000
  Kinetic   621.03903   622.43344   622.95691    -0.61588     0.72922     0.36507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41013     7.89987    12.72390    -0.80398     2.28354    -0.54307
  in kB       2.95478     2.48056     3.99530    -0.25245     0.71703    -0.17052
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.09 kB
  Total+kin.     4.618       4.620       6.041      -0.299       0.620      -0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47146268 eV

  energy  without entropy=     -460.20597898  energy(sigma->0) =     -460.33872083
 
 d Force = 0.3901697E-01[ 0.215E-01, 0.565E-01]  d Energy = 0.3904772E-01-0.308E-04
 d Force = 0.7435164E-01[ 0.377E-01, 0.111E+00]  d Ewald  = 0.7435257E-01-0.922E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1950


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.471463  see above
  kinetic energy EKIN   =         9.144083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.10 K)
  nose potential ES     =       -10.323227
  nose kinetic   EPS    =         0.315832
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334775 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.5591
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        804.10        796.45

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.980
     LOOP+:  cpu time    5.8546: real time    6.1972


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5640: real time    1.5642
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7395: real time    1.7764

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4260435E-01  (-0.9412155E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0660926 magnetization 

  free energy =  -0.460514067046E+03  energy without entropy=  -0.460248216183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0599: real time    1.0604
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2629

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8431744E-05  (-0.8392777E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0661351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

  free energy =  -0.460514075477E+03  energy without entropy=  -0.460248220632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8757: real time    0.8759
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0031: real time    1.0202

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1662511E-07  (-0.1361083E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0661351 magnetization 

  free energy =  -0.460514075494E+03  energy without entropy=  -0.460248222333E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86281  -630.62374  -623.75661     0.05900     2.43742    -2.15842
  Hartree     6.36711     3.56601     5.32923    -0.20324     0.41014    -0.78376
  E(xc)    -439.71435  -439.75884  -439.76338     0.00302    -0.02347     0.00232
  Local      19.12292    24.91353    20.59487     0.03414    -1.19944     2.06070
  n-local   378.09854   378.09854   378.09854     0.00000     0.00000     0.00000
  augment    17.18806    17.18806    17.18806     0.00000     0.00000     0.00000
  Kinetic   621.11218   622.35317   622.87719    -0.62248     0.69913     0.31921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40017     7.82523    12.65641    -0.72957     2.32377    -0.55996
  in kB       2.95165     2.45712     3.97411    -0.22908     0.72966    -0.17583
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      5.01 kB
  Total+kin.     4.549       4.530       5.947      -0.269       0.626      -0.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51407549 eV

  energy  without entropy=     -460.24822233  energy(sigma->0) =     -460.38114891
 
 d Force = 0.4260062E-01[ 0.257E-01, 0.595E-01]  d Energy = 0.4261282E-01-0.122E-04
 d Force = 0.8366466E-01[ 0.483E-01, 0.119E+00]  d Ewald  = 0.8366588E-01-0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.514075  see above
  kinetic energy EKIN   =         8.833204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.44 K)
  nose potential ES     =        -9.941508
  nose kinetic   EPS    =         0.289476
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332903 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5700
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6405.66 KBytes
  max/ min on nodes  :        803.59        796.84

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.980
     LOOP+:  cpu time    5.9795: real time    6.3505


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1234
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5393: real time    1.5395
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7155: real time    1.7578

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.4717103E-01  (-0.8549867E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0658812 magnetization 

  free energy =  -0.460561246511E+03  energy without entropy=  -0.460295057063E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1225
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0593: real time    1.0596
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2759

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4500506E-05  (-0.4467725E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0659149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015

  free energy =  -0.460561251012E+03  energy without entropy=  -0.460295065115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8661: real time    0.8662
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9830: real time    1.0084

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.2394972E-07  (-0.8692795E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0659149 magnetization 

  free energy =  -0.460561250988E+03  energy without entropy=  -0.460295061009E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2263: real time    0.2321
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.94493  -630.55536  -623.83780     0.11991     2.40132    -2.20946
  Hartree     6.31937     3.61023     5.28532    -0.22090     0.39706    -0.82110
  E(xc)    -439.70772  -439.74447  -439.75360     0.00308    -0.02093     0.00410
  Local      19.20394    24.83367    20.75444     0.07645    -1.09099     2.17478
  n-local   378.05572   378.05572   378.05572     0.00000     0.00000     0.00000
  augment    17.18629    17.18629    17.18629     0.00000     0.00000     0.00000
  Kinetic   621.18585   622.26533   622.79298    -0.62974     0.66810     0.27169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.38703     7.73992    12.57187    -0.65121     2.35455    -0.57998
  in kB       2.94752     2.43033     3.94756    -0.20448     0.73933    -0.18211
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.93 kB
  Total+kin.     4.487       4.443       5.854      -0.240       0.630      -0.249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56125099 eV

  energy  without entropy=     -460.29506101  energy(sigma->0) =     -460.42815600
 
 d Force = 0.4717037E-01[ 0.309E-01, 0.635E-01]  d Energy = 0.4717549E-01-0.512E-05
 d Force = 0.9492128E-01[ 0.607E-01, 0.129E+00]  d Ewald  = 0.9492258E-01-0.130E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2237


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.561251  see above
  kinetic energy EKIN   =         8.556574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.85 K)
  nose potential ES     =        -9.580094
  nose kinetic   EPS    =         0.253604
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331168 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5851
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6405.78 KBytes
  max/ min on nodes  :        803.79        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.981
     LOOP+:  cpu time    5.9509: real time    6.3734


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.3550: real time    1.3552
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5310: real time    1.5721

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.5256076E-01  (-0.8261537E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0656350 magnetization 

  free energy =  -0.460613811770E+03  energy without entropy=  -0.460347318241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1138
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0818: real time    1.0820
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2729: real time    1.2888

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2335618E-05  (-0.2315214E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0656625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7212
  0.7212

  free energy =  -0.460613814105E+03  energy without entropy=  -0.460347317336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8160: real time    0.8162
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9448: real time    0.9557

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.3221021E-07  (-0.5181262E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0656625 magnetization 

  free energy =  -0.460613814073E+03  energy without entropy=  -0.460347319004E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02492  -630.49248  -623.92848     0.17751     2.36184    -2.25585
  Hartree     6.27111     3.65043     5.23975    -0.24153     0.38542    -0.85602
  E(xc)    -439.69914  -439.72849  -439.74299     0.00326    -0.01843     0.00588
  Local      19.28614    24.76694    20.92136     0.12963    -0.98961     2.28061
  n-local   378.00525   378.00525   378.00525     0.00000     0.00000     0.00000
  augment    17.18429    17.18429    17.18429     0.00000     0.00000     0.00000
  Kinetic   621.25868   622.16995   622.70409    -0.63796     0.63653     0.22252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36991     7.64439    12.47177    -0.56909     2.37575    -0.60287
  in kB       2.94215     2.40034     3.91613    -0.17870     0.74598    -0.18930
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.85 kB
  Total+kin.     4.431       4.360       5.763      -0.210       0.633      -0.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61381407 eV

  energy  without entropy=     -460.34731900  energy(sigma->0) =     -460.48056654
 
 d Force = 0.5253916E-01[ 0.367E-01, 0.684E-01]  d Energy = 0.5256309E-01-0.239E-04
 d Force = 0.1077887E+00[ 0.745E-01, 0.141E+00]  d Ewald  = 0.1077898E+00-0.107E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.613814  see above
  kinetic energy EKIN   =         8.318424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.45 K)
  nose potential ES     =        -9.245815
  nose kinetic   EPS    =         0.211577
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329628 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5706
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6406.25 KBytes
  max/ min on nodes  :        804.06        796.33

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.982
     LOOP+:  cpu time    5.7378: real time    6.1158


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1253
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4969: real time    1.4972
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6719: real time    1.7176

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.5847172E-01  (-0.8323370E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0653592 magnetization 

  free energy =  -0.460672285824E+03  energy without entropy=  -0.460405518232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3661475E-05  (-0.3619225E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0653866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107

  free energy =  -0.460672289486E+03  energy without entropy=  -0.460405523714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8319: real time    0.8321
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9573: real time    0.9787

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1499347E-07  (-0.7296761E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0653866 magnetization 

  free energy =  -0.460672289471E+03  energy without entropy=  -0.460405521500E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.10397  -630.43571  -624.02811     0.23207     2.31960    -2.29716
  Hartree     6.22108     3.68691     5.19127    -0.26490     0.37529    -0.88821
  E(xc)    -439.68900  -439.71116  -439.73044     0.00353    -0.01601     0.00767
  Local      19.37204    24.71367    21.09637     0.19324    -0.89625     2.37762
  n-local   377.95036   377.95036   377.95036     0.00000     0.00000     0.00000
  augment    17.18211    17.18211    17.18211     0.00000     0.00000     0.00000
  Kinetic   621.32910   622.06714   622.61083    -0.64740     0.60481     0.17156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35023     7.54184    12.36091    -0.48346     2.38743    -0.62852
  in kB       2.93597     2.36813     3.88132    -0.15181     0.74965    -0.19736
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.78 kB
  Total+kin.     4.383       4.284       5.677      -0.179       0.635      -0.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67228947 eV

  energy  without entropy=     -460.40552150  energy(sigma->0) =     -460.53890549
 
 d Force = 0.5847170E-01[ 0.430E-01, 0.740E-01]  d Energy = 0.5847540E-01-0.369E-05
 d Force = 0.1219062E+00[ 0.894E-01, 0.154E+00]  d Ewald  = 0.1219076E+00-0.149E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.672289  see above
  kinetic energy EKIN   =         8.121604
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.33 K)
  nose potential ES     =        -8.944552
  nose kinetic   EPS    =         0.166963
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328275 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5497
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6407.54 KBytes
  max/ min on nodes  :        804.41        797.11

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.984
     LOOP+:  cpu time    5.8635: real time    6.2229


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5191: real time    1.5193
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6949: real time    1.7312

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6489103E-01  (-0.8335088E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650635 magnetization 

  free energy =  -0.460737180518E+03  energy without entropy=  -0.460470173851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1107
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0602: real time    1.0605
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2660

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3901461E-05  (-0.3906447E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7397
  0.7397

  free energy =  -0.460737184419E+03  energy without entropy=  -0.460470173764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8157: real time    0.8159
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9422: real time    0.9578

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.4898993E-08  (-0.7099455E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650808 magnetization 

  free energy =  -0.460737184424E+03  energy without entropy=  -0.460470176132E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.18314  -630.38550  -624.13605     0.28389     2.27522    -2.33302
  Hartree     6.17008     3.71873     5.14129    -0.29075     0.36685    -0.91774
  E(xc)    -439.67780  -439.69278  -439.71522     0.00386    -0.01374     0.00942
  Local      19.46186    24.67521    21.27747     0.26669    -0.81189     2.46582
  n-local   377.89144   377.89144   377.89144     0.00000     0.00000     0.00000
  augment    17.17971    17.17971    17.17971     0.00000     0.00000     0.00000
  Kinetic   621.39608   621.95702   622.51324    -0.65818     0.57331     0.11884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32672     7.43234    12.24039    -0.39449     2.38975    -0.65669
  in kB       2.92859     2.33375     3.84347    -0.12387     0.75038    -0.20620
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      4.72 kB
  Total+kin.     4.343       4.215       5.596      -0.149       0.635      -0.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73718442 eV

  energy  without entropy=     -460.47017613  energy(sigma->0) =     -460.60368028
 
 d Force = 0.6488162E-01[ 0.498E-01, 0.800E-01]  d Energy = 0.6489495E-01-0.133E-04
 d Force = 0.1369037E+00[ 0.105E+00, 0.169E+00]  d Ewald  = 0.1369052E+00-0.152E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.737184  see above
  kinetic energy EKIN   =         7.967975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.56 K)
  nose potential ES     =        -8.681166
  nose kinetic   EPS    =         0.123207
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327169 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5546
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        804.02        796.33

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.985
     LOOP+:  cpu time    5.8627: real time    6.2137


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3537: real time    1.3539
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.5303: real time    1.5690

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.7157844E-01  (-0.7724306E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0647297 magnetization 

  free energy =  -0.460808762855E+03  energy without entropy=  -0.460541543391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0595: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2446: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2341560E-05  (-0.2300517E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0647422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.460808765197E+03  energy without entropy=  -0.460541548737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8059: real time    0.8062
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9313: real time    0.9438

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3353807E-07  (-0.5774550E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0647422 magnetization 

  free energy =  -0.460808765163E+03  energy without entropy=  -0.460541546454E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0666
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26332  -630.34213  -624.25163     0.33330     2.22931    -2.36314
  Hartree     6.11697     3.74640     5.08852    -0.31882     0.36012    -0.94436
  E(xc)    -439.66589  -439.67351  -439.69708     0.00424    -0.01165     0.01111
  Local      19.55755    24.65125    21.46549     0.34930    -0.73709     2.54486
  n-local   377.81882   377.81882   377.81882     0.00000     0.00000     0.00000
  augment    17.17705    17.17705    17.17705     0.00000     0.00000     0.00000
  Kinetic   621.45846   621.83979   622.41160    -0.67040     0.54234     0.06423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28815     7.30617    12.10127    -0.30238     2.38303    -0.68729
  in kB       2.91647     2.29413     3.79979    -0.09495     0.74827    -0.21581
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.66 kB
  Total+kin.     4.307       4.150       5.519      -0.119       0.633      -0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80876516 eV

  energy  without entropy=     -460.54154645  energy(sigma->0) =     -460.67515581
 
 d Force = 0.7156964E-01[ 0.566E-01, 0.865E-01]  d Energy = 0.7158074E-01-0.111E-04
 d Force = 0.1523937E+00[ 0.121E+00, 0.184E+00]  d Ewald  = 0.1523955E+00-0.179E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.808765  see above
  kinetic energy EKIN   =         7.858530
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.16 K)
  nose potential ES     =        -8.459450
  nose kinetic   EPS    =         0.083363
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326322 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5695
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        803.91        796.72

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.987
     LOOP+:  cpu time    5.6951: real time    6.0462


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1163
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.2105: real time    1.2109
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3867: real time    1.4218

 eigenvalue-minimisations  :   644
 total energy-change (2. order) :-0.7831549E-01  (-0.7489085E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0643654 magnetization 

  free energy =  -0.460887080687E+03  energy without entropy=  -0.460619681644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0813: real time    1.0814
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2702: real time    1.2893

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2465929E-05  (-0.2439516E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0643718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.6651

  free energy =  -0.460887083152E+03  energy without entropy=  -0.460619681964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8265: real time    0.8267
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9520: real time    0.9665

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.8974894E-08  (-0.5621174E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0643718 magnetization 

  free energy =  -0.460887083143E+03  energy without entropy=  -0.460619683751E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.34522  -630.30576  -624.37408     0.38069     2.18245    -2.38729
  Hartree     6.06261     3.76914     5.03453    -0.34875     0.35525    -0.96819
  E(xc)    -439.65333  -439.65345  -439.67626     0.00468    -0.00978     0.01273
  Local      19.65888    24.64256    21.65825     0.44016    -0.67252     2.61487
  n-local   377.73981   377.73981   377.73981     0.00000     0.00000     0.00000
  augment    17.17414    17.17414    17.17414     0.00000     0.00000     0.00000
  Kinetic   621.51557   621.71601   622.30603    -0.68406     0.51227     0.00791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24096     7.17095    11.95092    -0.20727     2.36767    -0.71996
  in kB       2.90166     2.25168     3.75258    -0.06508     0.74345    -0.22607
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.61 kB
  Total+kin.     4.277       4.092       5.447      -0.088       0.630      -0.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88708314 eV

  energy  without entropy=     -460.61968375  energy(sigma->0) =     -460.75338345
 
 d Force = 0.7831143E-01[ 0.635E-01, 0.931E-01]  d Energy = 0.7831798E-01-0.656E-05
 d Force = 0.1679671E+00[ 0.137E+00, 0.199E+00]  d Ewald  = 0.1679693E+00-0.223E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.887083  see above
  kinetic energy EKIN   =         7.793556
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.14 K)
  nose potential ES     =        -8.282108
  nose kinetic   EPS    =         0.049883
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325752 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5735
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        803.36        796.41

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.989
     LOOP+:  cpu time    5.5954: real time    5.9528


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5282: real time    1.5283
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7040: real time    1.7416

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.8496266E-01  (-0.7150826E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0639664 magnetization 

  free energy =  -0.460972045808E+03  energy without entropy=  -0.460704491314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3636456E-05  (-0.3618720E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0639692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6314
  0.6314

  free energy =  -0.460972049445E+03  energy without entropy=  -0.460704497194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8187: real time    0.8188
       DOS:  cpu time    0.0023: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.9427: real time    0.9620

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1215358E-07  (-0.6736574E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0639692 magnetization 

  free energy =  -0.460972049457E+03  energy without entropy=  -0.460704495664E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0772: real time    0.0772
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3335: real time    0.3365
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2970
    FORHAR:  cpu time    0.2265: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.42937  -630.27638  -624.50256     0.42644     2.13524    -2.40529
  Hartree     6.00625     3.78745     4.97821    -0.38027     0.35221    -0.98905
  E(xc)    -439.64001  -439.63256  -439.65335     0.00524    -0.00814     0.01429
  Local      19.76689    24.64844    21.85643     0.53842    -0.61846     2.67564
  n-local   377.65691   377.65691   377.65691     0.00000     0.00000     0.00000
  augment    17.17096    17.17096    17.17096     0.00000     0.00000     0.00000
  Kinetic   621.56685   621.58608   622.19684    -0.69913     0.48330    -0.05008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.18699     7.02941    11.79196    -0.10931     2.34415    -0.75450
  in kB       2.88471     2.20723     3.70267    -0.03432     0.73606    -0.23691
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.63 kB
  total pressure  =      4.56 kB
  Total+kin.     4.254       4.042       5.383      -0.058       0.626      -0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97204946 eV

  energy  without entropy=     -460.70449566  energy(sigma->0) =     -460.83827256
 
 d Force = 0.8497512E-01[ 0.702E-01, 0.998E-01]  d Energy = 0.8496631E-01 0.880E-05
 d Force = 0.1832406E+00[ 0.152E+00, 0.214E+00]  d Ewald  = 0.1832430E+00-0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1947


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.972049  see above
  kinetic energy EKIN   =         7.772855
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.50 K)
  nose potential ES     =        -8.150743
  nose kinetic   EPS    =         0.024475
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325462 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.5463
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        803.67        795.74

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.991
     LOOP+:  cpu time    5.8850: real time    6.2746


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5255: real time    1.5257
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7019: real time    1.7400

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.9134507E-01  (-0.6986836E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635392 magnetization 

  free energy =  -0.461063394519E+03  energy without entropy=  -0.460795708997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1248
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0593: real time    1.0595
       DOS:  cpu time    0.0025: real time    0.0042
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2867

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4053302E-05  (-0.4037023E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584

  free energy =  -0.461063398573E+03  energy without entropy=  -0.460795711692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8282: real time    0.8300
       DOS:  cpu time    0.0022: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.9366: real time    0.9705

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1446779E-07  (-0.7412886E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635323 magnetization 

  free energy =  -0.461063398587E+03  energy without entropy=  -0.460795712979E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2982
    FORHAR:  cpu time    0.2272: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.51611  -630.25390  -624.63612     0.47095     2.08823    -2.41702
  Hartree     5.94871     3.80099     4.92089    -0.41308     0.35103    -1.00707
  E(xc)    -439.62565  -439.61075  -439.62912     0.00595    -0.00674     0.01581
  Local      19.88089    24.66882    22.05808     0.64307    -0.57520     2.72730
  n-local   377.56834   377.56834   377.56834     0.00000     0.00000     0.00000
  augment    17.16750    17.16750    17.16750     0.00000     0.00000     0.00000
  Kinetic   621.61196   621.45086   622.08413    -0.71544     0.45578    -0.10943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12415     6.88037    11.62222    -0.00855     2.31311    -0.79040
  in kB       2.86498     2.16043     3.64937    -0.00269     0.72632    -0.24819
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.63 kB
  total pressure  =      4.52 kB
  Total+kin.     4.237       3.999       5.323      -0.028       0.620      -0.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06339859 eV

  energy  without entropy=     -460.79571298  energy(sigma->0) =     -460.92955578
 
 d Force = 0.9135886E-01[ 0.766E-01, 0.106E+00]  d Energy = 0.9134913E-01 0.973E-05
 d Force = 0.1978121E+00[ 0.166E+00, 0.229E+00]  d Ewald  = 0.1978147E+00-0.262E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.3011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0142

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.063399  see above
  kinetic energy EKIN   =         7.795763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.21 K)
  nose potential ES     =        -8.065866
  nose kinetic   EPS    =         0.008026
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325475 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3821: real time    1.0823
    FEWALD:  cpu time    0.0236: real time    0.0259

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        803.87        796.25

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.993
     LOOP+:  cpu time    5.8725: real time    7.0009


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.2190
    SETDIJ:  cpu time    0.0261: real time    0.0284
     EDDAV:  cpu time    1.3651: real time    1.3700
       DOS:  cpu time    0.0024: real time    0.0051
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.5403: real time    1.6955

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.9726917E-01  (-0.6955076E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0630751 magnetization 

  free energy =  -0.461160667740E+03  energy without entropy=  -0.460892866672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1384
    SETDIJ:  cpu time    0.0261: real time    0.0303
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0025: real time    0.0040
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2936

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2428462E-05  (-0.2414973E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0630606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7099
  0.7099

  free energy =  -0.461160670168E+03  energy without entropy=  -0.460892871301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0302
     EDDAV:  cpu time    0.8162: real time    0.8174
       DOS:  cpu time    0.0023: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.9256: real time    0.9669

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.6352366E-08  (-0.4438687E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0630606 magnetization 

  free energy =  -0.461160670175E+03  energy without entropy=  -0.460892870197E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2961
    FORHAR:  cpu time    0.2275: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.60556  -630.23808  -624.77377     0.51463     2.04201    -2.42242
  Hartree     5.88937     3.81037     4.86171    -0.44692     0.35172    -1.02215
  E(xc)    -439.60994  -439.58787  -439.60434     0.00685    -0.00556     0.01732
  Local      20.00143    24.70252    22.26342     0.75309    -0.54283     2.76978
  n-local   377.48153   377.48153   377.48153     0.00000     0.00000     0.00000
  augment    17.16375    17.16375    17.16375     0.00000     0.00000     0.00000
  Kinetic   621.65043   621.31118   621.96856    -0.73280     0.42988    -0.16985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05954     6.73191    11.44938     0.09485     2.27521    -0.82733
  in kB       2.84469     2.11382     3.59510     0.02978     0.71442    -0.25978
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.64 kB
  total pressure  =      4.49 kB
  Total+kin.     4.227       3.966       5.273       0.003       0.613      -0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16067017 eV

  energy  without entropy=     -460.89287020  energy(sigma->0) =     -461.02677019
 
 d Force = 0.9727120E-01[ 0.823E-01, 0.112E+00]  d Energy = 0.9727159E-01-0.383E-06
 d Force = 0.2112828E+00[ 0.180E+00, 0.243E+00]  d Ewald  = 0.2112855E+00-0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2749


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.160670  see above
  kinetic energy EKIN   =         7.861191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.24 K)
  nose potential ES     =        -8.026910
  nose kinetic   EPS    =         0.000591
  ---------------------------------------------------
  total energy   ETOTAL =      -461.325798 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3769: real time    0.5899
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        804.65        796.64

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.995
     LOOP+:  cpu time    5.6817: real time    6.4633


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.2685
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    1.4674: real time    1.4737
       DOS:  cpu time    0.0025: real time    0.0044
    CHARGE:  cpu time    0.0600: real time    0.0627
    MIXING:  cpu time    0.0042: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    1.6432: real time    1.8518

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.1024544E+00  (-0.6672289E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0625769 magnetization 

  free energy =  -0.461263124575E+03  energy without entropy=  -0.460995221100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1295
    SETDIJ:  cpu time    0.0260: real time    0.0277
     EDDAV:  cpu time    1.0427: real time    1.0437
       DOS:  cpu time    0.0023: real time    0.0095
    CHARGE:  cpu time    0.0592: real time    0.0624
    MIXING:  cpu time    0.0045: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    1.2158: real time    1.2846

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3430641E-05  (-0.3401807E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0625623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6203
  0.6203

  free energy =  -0.461263128005E+03  energy without entropy=  -0.460995224188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1389
    SETDIJ:  cpu time    0.0260: real time    0.0276
     EDDAV:  cpu time    0.7935: real time    0.7967
       DOS:  cpu time    0.0022: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.9021: real time    0.9639

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.1748776E-07  (-0.6096676E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0625623 magnetization 

  free energy =  -0.461263128023E+03  energy without entropy=  -0.460995225222E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2145: real time    0.2145
    FORNL :  cpu time    0.3332: real time    0.3339
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2976
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.69766  -630.22861  -624.91442     0.55789     1.99712    -2.42146
  Hartree     5.82921     3.81539     4.80220    -0.48146     0.35426    -1.03446
  E(xc)    -439.59255  -439.56376  -439.57958     0.00793    -0.00462     0.01879
  Local      20.12732    24.74898    22.47009     0.86728    -0.52139     2.80327
  n-local   377.38852   377.38852   377.38852     0.00000     0.00000     0.00000
  augment    17.15978    17.15978    17.15978     0.00000     0.00000     0.00000
  Kinetic   621.68206   621.16851   621.85060    -0.75086     0.40582    -0.23088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98519     6.57732    11.26570     0.20079     2.23119    -0.86474
  in kB       2.82134     2.06528     3.53742     0.06305     0.70059    -0.27153
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.66 kB
  total pressure  =      4.46 kB
  Total+kin.     4.223       3.941       5.227       0.033       0.605      -0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26312802 eV

  energy  without entropy=     -460.99522522  energy(sigma->0) =     -461.12917662
 
 d Force = 0.1024891E+00[ 0.873E-01, 0.118E+00]  d Energy = 0.1024578E+00 0.312E-04
 d Force = 0.2232656E+00[ 0.191E+00, 0.255E+00]  d Ewald  = 0.2232689E+00-0.328E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.3247


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0223

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.263128  see above
  kinetic energy EKIN   =         7.967570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.55 K)
  nose potential ES     =        -8.032260
  nose kinetic   EPS    =         0.001436
  ---------------------------------------------------
  total energy   ETOTAL =      -461.326382 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3747: real time    0.5702
    FEWALD:  cpu time    0.0230: real time    0.0248

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        804.38        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.997
     LOOP+:  cpu time    5.7294: real time    6.5998


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.2017
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5378: real time    1.5388
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7138: real time    1.8367

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1068368E+00  (-0.6920665E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0620599 magnetization 

  free energy =  -0.461369964833E+03  energy without entropy=  -0.461101961201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0322: real time    1.0324
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2162: real time    1.2438

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4952849E-05  (-0.4933681E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0620386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7034
  0.7034

  free energy =  -0.461369969786E+03  energy without entropy=  -0.461101967835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8324: real time    0.8326
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9761

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.3559489E-07  (-0.7814823E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0620386 magnetization 

  free energy =  -0.461369969822E+03  energy without entropy=  -0.461101967267E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79213  -630.22504  -625.05688     0.60112     1.95409    -2.41420
  Hartree     5.76785     3.81670     4.74147    -0.51637     0.35855    -1.04390
  E(xc)    -439.57332  -439.53840  -439.55522     0.00915    -0.00387     0.02022
  Local      20.25852    24.80661    22.67812     0.98443    -0.51067     2.82777
  n-local   377.28238   377.28238   377.28238     0.00000     0.00000     0.00000
  augment    17.15558    17.15558    17.15558     0.00000     0.00000     0.00000
  Kinetic   621.70655   621.02408   621.73110    -0.76934     0.38365    -0.29216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89393     6.41041    11.06505     0.30899     2.18176    -0.90226
  in kB       2.79269     2.01287     3.47442     0.09702     0.68507    -0.28331
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.68 kB
  total pressure  =      4.44 kB
  Total+kin.     4.221       3.921       5.185       0.064       0.596      -0.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36996982 eV

  energy  without entropy=     -461.10196727  energy(sigma->0) =     -461.23596854
 
 d Force = 0.1068272E+00[ 0.913E-01, 0.122E+00]  d Energy = 0.1068418E+00-0.146E-04
 d Force = 0.2333604E+00[ 0.200E+00, 0.266E+00]  d Ewald  = 0.2333637E+00-0.325E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.369970  see above
  kinetic energy EKIN   =         8.112828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.06 K)
  nose potential ES     =        -8.079287
  nose kinetic   EPS    =         0.009144
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327285 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3751: real time    0.5779
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        804.18        795.70

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    5.8630: real time    6.3873


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5525: real time    1.5529
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7279: real time    1.7645

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1101327E+00  (-0.6144239E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0615247 magnetization 

  free energy =  -0.461480102497E+03  energy without entropy=  -0.461211993354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0468: real time    1.0470
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2561

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4851364E-05  (-0.4829382E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0614969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.461480107348E+03  energy without entropy=  -0.461211998044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1250
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8292: real time    0.8294
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9556: real time    0.9824

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3541572E-07  (-0.8374203E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0614969 magnetization 

  free energy =  -0.461480107384E+03  energy without entropy=  -0.461211998804E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0067
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.88848  -630.22682  -625.19993     0.64469     1.91346    -2.40074
  Hartree     5.70638     3.81431     4.68120    -0.55132     0.36458    -1.05068
  E(xc)    -439.55221  -439.51193  -439.53141     0.01047    -0.00328     0.02160
  Local      20.39344    24.87435    22.88473     1.10321    -0.51054     2.84359
  n-local   377.18225   377.18225   377.18225     0.00000     0.00000     0.00000
  augment    17.15122    17.15122    17.15122     0.00000     0.00000     0.00000
  Kinetic   621.72358   620.87966   621.61105    -0.78774     0.36355    -0.35306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80469     6.25155    10.86761     0.41931     2.12777    -0.93929
  in kB       2.76467     1.96298     3.41243     0.13166     0.66812    -0.29494
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.43 kB
  Total+kin.     4.226       3.912       5.151       0.094       0.587      -0.375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48010738 eV

  energy  without entropy=     -461.21199880  energy(sigma->0) =     -461.34605309
 
 d Force = 0.1101427E+00[ 0.943E-01, 0.126E+00]  d Energy = 0.1101376E+00 0.518E-05
 d Force = 0.2411828E+00[ 0.207E+00, 0.275E+00]  d Ewald  = 0.2411860E+00-0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.4863


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.480107  see above
  kinetic energy EKIN   =         8.294329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.70 K)
  nose potential ES     =        -8.164404
  nose kinetic   EPS    =         0.021763
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328420 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5553
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        803.91        796.41

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    5.9141: real time    6.6000


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5452: real time    1.5454
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7210: real time    1.7589

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1121875E+00  (-0.5806251E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0609791 magnetization 

  free energy =  -0.461592294832E+03  energy without entropy=  -0.461324061459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0616: real time    1.0620
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2667

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4683781E-05  (-0.4655747E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0609469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6221
  0.6221

  free energy =  -0.461592299515E+03  energy without entropy=  -0.461324067961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8507: real time    0.8509
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9772: real time    0.9926

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4243839E-07  (-0.8126675E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0609469 magnetization 

  free energy =  -0.461592299558E+03  energy without entropy=  -0.461324067474E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.98599  -630.23333  -625.34225     0.68896     1.87573    -2.38124
  Hartree     5.64445     3.80923     4.62037    -0.58587     0.37223    -1.05480
  E(xc)    -439.52943  -439.48470  -439.50810     0.01184    -0.00280     0.02291
  Local      20.53175    24.94987    23.08979     1.22216    -0.52065     2.85082
  n-local   377.08788   377.08788   377.08788     0.00000     0.00000     0.00000
  augment    17.14679    17.14679    17.14679     0.00000     0.00000     0.00000
  Kinetic   621.73280   620.73706   621.49182    -0.80567     0.34550    -0.41304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71675     6.10130    10.67480     0.53142     2.07001    -0.97535
  in kB       2.73705     1.91581     3.35188     0.16686     0.64998    -0.30626
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.43 kB
  Total+kin.     4.240       3.913       5.126       0.124       0.578      -0.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59229956 eV

  energy  without entropy=     -461.32406747  energy(sigma->0) =     -461.45818352
 
 d Force = 0.1121918E+00[ 0.958E-01, 0.129E+00]  d Energy = 0.1121922E+00-0.420E-06
 d Force = 0.2463393E+00[ 0.212E+00, 0.281E+00]  d Ewald  = 0.2463426E+00-0.332E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1931


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.592300  see above
  kinetic energy EKIN   =         8.508644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.36 K)
  nose potential ES     =        -8.283129
  nose kinetic   EPS    =         0.037004
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329780 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.5334
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        804.22        796.33

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    5.9304: real time    6.2522


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5494: real time    1.5496
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7257: real time    1.7660

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1128564E+00  (-0.6028076E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0604319 magnetization 

  free energy =  -0.461705155962E+03  energy without entropy=  -0.461436770396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0489: real time    1.0495
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2366: real time    1.2549

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6240466E-05  (-0.6219289E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0603934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7000
  0.7000

  free energy =  -0.461705162203E+03  energy without entropy=  -0.461436778138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8669: real time    0.8671
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9919: real time    1.0069

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.6423807E-07  (-0.1011899E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0603934 magnetization 

  free energy =  -0.461705162267E+03  energy without entropy=  -0.461436777990E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.08374  -630.24387  -625.48244     0.73425     1.84136    -2.35592
  Hartree     5.58338     3.80138     4.56102    -0.61973     0.38141    -1.05647
  E(xc)    -439.50546  -439.45730  -439.48516     0.01320    -0.00242     0.02410
  Local      20.67136    25.03192    23.28977     1.33989    -0.54063     2.84985
  n-local   376.98365   376.98365   376.98365     0.00000     0.00000     0.00000
  augment    17.14234    17.14234    17.14234     0.00000     0.00000     0.00000
  Kinetic   621.73373   620.59850   621.37478    -0.82245     0.32964    -0.47129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61377     5.94514    10.47248     0.64516     2.00935    -1.00974
  in kB       2.70472     1.86677     3.28835     0.20258     0.63093    -0.31706
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.43 kB
  Total+kin.     4.254       3.920       5.105       0.154       0.568      -0.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.70516227 eV

  energy  without entropy=     -461.43677799  energy(sigma->0) =     -461.57097013
 
 d Force = 0.1128623E+00[ 0.960E-01, 0.130E+00]  d Energy = 0.1128627E+00-0.362E-06
 d Force = 0.2484701E+00[ 0.213E+00, 0.284E+00]  d Ewald  = 0.2484734E+00-0.329E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1948


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.705162  see above
  kinetic energy EKIN   =         8.751543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.91 K)
  nose potential ES     =        -8.430169
  nose kinetic   EPS    =         0.052464
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331324 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.5378
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        803.83        796.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9415: real time    6.2601


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5178: real time    1.5180
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0052: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.6945: real time    1.7333

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1120495E+00  (-0.6037847E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0598796 magnetization 

  free energy =  -0.461817211700E+03  energy without entropy=  -0.461548632571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0469: real time    1.0471
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2356: real time    1.2544

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5083034E-05  (-0.5047133E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0598396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6003

  free energy =  -0.461817216783E+03  energy without entropy=  -0.461548640322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1121
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8205: real time    0.8207
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9322: real time    0.9598

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.3271407E-07  (-0.8260600E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0598396 magnetization 

  free energy =  -0.461817216816E+03  energy without entropy=  -0.461548639783E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18058  -630.25765  -625.61908     0.78083     1.81081    -2.32508
  Hartree     5.52305     3.79203     4.50207    -0.65259     0.39198    -1.05572
  E(xc)    -439.48107  -439.43033  -439.46243     0.01451    -0.00216     0.02513
  Local      20.81143    25.11761    23.48442     1.45497    -0.56994     2.84091
  n-local   376.87766   376.87766   376.87766     0.00000     0.00000     0.00000
  augment    17.13791    17.13791    17.13791     0.00000     0.00000     0.00000
  Kinetic   621.72585   620.46630   621.26153    -0.83757     0.31579    -0.52715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50276     5.79203    10.27058     0.76016     1.94649    -1.04191
  in kB       2.66986     1.81870     3.22496     0.23869     0.61120    -0.32716
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.43 kB
  Total+kin.     4.271       3.933       5.089       0.185       0.559      -0.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81721682 eV

  energy  without entropy=     -461.54863978  energy(sigma->0) =     -461.68292830
 
 d Force = 0.1120800E+00[ 0.947E-01, 0.129E+00]  d Energy = 0.1120545E+00 0.255E-04
 d Force = 0.2472583E+00[ 0.210E+00, 0.284E+00]  d Ewald  = 0.2472618E+00-0.352E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1928


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.817217  see above
  kinetic energy EKIN   =         9.017886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.18 K)
  nose potential ES     =        -8.599527
  nose kinetic   EPS    =         0.065868
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332989 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5198
    FEWALD:  cpu time    0.0239: real time    0.0254

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        803.55        796.33

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.8475: real time    6.1684


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1178
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5236: real time    1.5238
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6996: real time    1.7377

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1095905E+00  (-0.6220004E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0593360 magnetization 

  free energy =  -0.461926807271E+03  energy without entropy=  -0.461657984596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1148
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0480: real time    1.0482
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2385: real time    1.2559

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4336388E-05  (-0.4306532E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0592901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.6585

  free energy =  -0.461926811607E+03  energy without entropy=  -0.461657990441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8389: real time    0.8390
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9636: real time    0.9782

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3010109E-07  (-0.7392114E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0592901 magnetization 

  free energy =  -0.461926811637E+03  energy without entropy=  -0.461657990312E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.27520  -630.27381  -625.75071     0.82894     1.78447    -2.28907
  Hartree     5.46481     3.78117     4.44555    -0.68407     0.40381    -1.05281
  E(xc)    -439.45716  -439.40439  -439.43985     0.01571    -0.00204     0.02597
  Local      20.94956    25.20525    23.67016     1.56587    -0.60795     2.82449
  n-local   376.77784   376.77784   376.77784     0.00000     0.00000     0.00000
  augment    17.13352    17.13352    17.13352     0.00000     0.00000     0.00000
  Kinetic   621.70869   620.34310   621.15347    -0.85029     0.30406    -0.57974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39057     5.65119    10.07849     0.87615     1.88234    -1.07117
  in kB       2.63463     1.77447     3.16464     0.27511     0.59105    -0.33635
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.44 kB
  Total+kin.     4.292       3.955       5.080       0.215       0.550      -0.422


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92681164 eV

  energy  without entropy=     -461.65799031  energy(sigma->0) =     -461.79240097
 
 d Force = 0.1096078E+00[ 0.916E-01, 0.128E+00]  d Energy = 0.1095948E+00 0.129E-04
 d Force = 0.2424184E+00[ 0.204E+00, 0.281E+00]  d Ewald  = 0.2424216E+00-0.320E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.926812  see above
  kinetic energy EKIN   =         9.301359
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.99 K)
  nose potential ES     =        -8.784629
  nose kinetic   EPS    =         0.075312
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334770 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5259
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        803.01        795.90

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.8991: real time    6.2588


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3479: real time    1.3481
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5238: real time    1.5603

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.1053303E+00  (-0.6376756E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0588061 magnetization 

  free energy =  -0.462032141892E+03  energy without entropy=  -0.461763016131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0791: real time    1.0793
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2669: real time    1.2843

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2710808E-05  (-0.2676720E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0587621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.462032144603E+03  energy without entropy=  -0.461763020697E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8050: real time    0.8052
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9301: real time    0.9527

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1182343E-07  (-0.5659925E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0587621 magnetization 

  free energy =  -0.462032144615E+03  energy without entropy=  -0.461763020734E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0667
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.36612  -630.29147  -625.87589     0.87873     1.76267    -2.24831
  Hartree     5.40868     3.77007     4.39077    -0.71381     0.41676    -1.04779
  E(xc)    -439.43462  -439.37983  -439.41758     0.01678    -0.00215     0.02661
  Local      21.08450    25.29168    23.84629     1.67106    -0.65392     2.80091
  n-local   376.68384   376.68384   376.68384     0.00000     0.00000     0.00000
  augment    17.12932    17.12932    17.12932     0.00000     0.00000     0.00000
  Kinetic   621.68219   620.23141   621.05240    -0.86003     0.29421    -0.62826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.27630     5.52354     9.89766     0.99274     1.81757    -1.09684
  in kB       2.59875     1.73439     3.10786     0.31172     0.57072    -0.34441
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.46 kB
  Total+kin.     4.315       3.983       5.078       0.245       0.541      -0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.03214461 eV

  energy  without entropy=     -461.76302073  energy(sigma->0) =     -461.89758267
 
 d Force = 0.1053239E+00[ 0.866E-01, 0.124E+00]  d Energy = 0.1053330E+00-0.910E-05
 d Force = 0.2337489E+00[ 0.194E+00, 0.274E+00]  d Ewald  = 0.2337519E+00-0.303E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.032145  see above
  kinetic energy EKIN   =         9.594520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.10 K)
  nose potential ES     =        -8.978477
  nose kinetic   EPS    =         0.079474
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336627 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5520
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        802.46        796.21

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.7121: real time    6.0510


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5172: real time    1.5173
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6928: real time    1.7292

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.9930717E-01  (-0.7235774E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0583083 magnetization 

  free energy =  -0.462131451770E+03  energy without entropy=  -0.461861956678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0579: real time    1.0584
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2640

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5329573E-05  (-0.5306487E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0582599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6056
  0.6056

  free energy =  -0.462131457100E+03  energy without entropy=  -0.461861965611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8558: real time    0.8560
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9800: real time    0.9976

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4560343E-07  (-0.9195961E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0582599 magnetization 

  free energy =  -0.462131457145E+03  energy without entropy=  -0.461861964272E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0606
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.45172  -630.30966  -625.99322     0.93032     1.74569    -2.20331
  Hartree     5.35594     3.75891     4.33954    -0.74140     0.43063    -1.04091
  E(xc)    -439.41409  -439.35690  -439.39611     0.01768    -0.00253     0.02710
  Local      21.21380    25.37471    24.00952     1.76897    -0.70693     2.77080
  n-local   376.59854   376.59854   376.59854     0.00000     0.00000     0.00000
  augment    17.12533    17.12533    17.12533     0.00000     0.00000     0.00000
  Kinetic   621.64563   620.13410   620.96000    -0.86612     0.28627    -0.67184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16193     5.41353     9.73209     1.10945     1.75312    -1.11817
  in kB       2.56284     1.69985     3.05587     0.34837     0.55048    -0.35110
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.48 kB
  Total+kin.     4.339       4.019       5.082       0.274       0.533      -0.440


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.13145715 eV

  energy  without entropy=     -461.86196427  energy(sigma->0) =     -461.99671071
 
 d Force = 0.9929379E-01[ 0.801E-01, 0.119E+00]  d Energy = 0.9931253E-01-0.187E-04
 d Force = 0.2211219E+00[ 0.180E+00, 0.262E+00]  d Ewald  = 0.2211245E+00-0.264E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.131457  see above
  kinetic energy EKIN   =         9.889017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.25 K)
  nose potential ES     =        -9.173836
  nose kinetic   EPS    =         0.077780
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338496 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5371
    FEWALD:  cpu time    0.0236: real time    0.0242

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        803.05        795.55

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9017: real time    6.2210


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5348: real time    1.5350
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7103: real time    1.7490

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.9150494E-01  (-0.7757763E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0578391 magnetization 

  free energy =  -0.462222962037E+03  energy without entropy=  -0.461953031279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0510: real time    1.0513
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2281: real time    1.2586

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.5207003E-05  (-0.5180493E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0577949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749

  free energy =  -0.462222967244E+03  energy without entropy=  -0.461953037720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1052: real time    0.1175
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9264: real time    0.9266
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0597: real time    1.0736

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5426318E-07  (-0.8705421E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0577949 magnetization 

  free energy =  -0.462222967298E+03  energy without entropy=  -0.461953038195E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.53031  -630.32746  -626.10137     0.98372     1.73370    -2.15462
  Hartree     5.30664     3.74920     4.29114    -0.76648     0.44515    -1.03232
  E(xc)    -439.39575  -439.33576  -439.37609     0.01842    -0.00316     0.02750
  Local      21.33601    25.45073    24.15937     1.85815    -0.76592     2.73467
  n-local   376.51258   376.51258   376.51258     0.00000     0.00000     0.00000
  augment    17.12162    17.12162    17.12162     0.00000     0.00000     0.00000
  Kinetic   621.59887   620.05397   620.87780    -0.86804     0.27998    -0.70972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03818     5.31341     9.57356     1.22577     1.68975    -1.13450
  in kB       2.52398     1.66841     3.00609     0.38489     0.53058    -0.35623
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.50 kB
  Total+kin.     4.360       4.056       5.087       0.304       0.525      -0.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.22296730 eV

  energy  without entropy=     -461.95303820  energy(sigma->0) =     -462.08800275
 
 d Force = 0.9152726E-01[ 0.717E-01, 0.111E+00]  d Energy = 0.9151015E-01 0.171E-04
 d Force = 0.2045345E+00[ 0.162E+00, 0.247E+00]  d Ewald  = 0.2045365E+00-0.196E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.222967  see above
  kinetic energy EKIN   =        10.175652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.15 K)
  nose potential ES     =        -9.363441
  nose kinetic   EPS    =         0.070479
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340277 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5457
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        803.01        796.09

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9908: real time    6.3358


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1234
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4838: real time    1.4840
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.6617: real time    1.7041

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.8203943E-01  (-0.8324668E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0574199 magnetization 

  free energy =  -0.462305006676E+03  energy without entropy=  -0.462034574109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1115
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0359: real time    1.0361
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2263: real time    1.2417

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4732501E-05  (-0.4709791E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0573738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.462305011408E+03  energy without entropy=  -0.462034583797E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8942: real time    0.8944
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.0063: real time    1.0420

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4920457E-07  (-0.8922803E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0573738 magnetization 

  free energy =  -0.462305011457E+03  energy without entropy=  -0.462034581614E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.60016  -630.34391  -626.19918     1.03888     1.72682    -2.10286
  Hartree     5.26208     3.74080     4.24775    -0.78870     0.46014    -1.02227
  E(xc)    -439.37923  -439.31664  -439.35817     0.01901    -0.00402     0.02783
  Local      21.44849    25.51793    24.29236     1.93715    -0.82989     2.69319
  n-local   376.44076   376.44076   376.44076     0.00000     0.00000     0.00000
  augment    17.11826    17.11826    17.11826     0.00000     0.00000     0.00000
  Kinetic   621.54151   619.99380   620.80746    -0.86509     0.27537    -0.74115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92023     5.23951     9.43776     1.34125     1.62842    -1.14526
  in kB       2.48695     1.64520     2.96345     0.42115     0.51132    -0.35961
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.53 kB
  Total+kin.     4.381       4.099       5.096       0.334       0.517      -0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.30501146 eV

  energy  without entropy=     -462.03458161  energy(sigma->0) =     -462.16979654
 
 d Force = 0.8203993E-01[ 0.616E-01, 0.102E+00]  d Energy = 0.8204416E-01-0.423E-05
 d Force = 0.1841073E+00[ 0.140E+00, 0.228E+00]  d Ewald  = 0.1841089E+00-0.161E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.305011  see above
  kinetic energy EKIN   =        10.444638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.51 K)
  nose potential ES     =        -9.540220
  nose kinetic   EPS    =         0.058624
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341969 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5900
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        803.55        795.70

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.8809: real time    6.2907


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5388: real time    1.5390
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7143: real time    1.7516

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.7099690E-01  (-0.8874113E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0570503 magnetization 

  free energy =  -0.462376008309E+03  energy without entropy=  -0.462105022348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1128
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0350: real time    1.0352
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2155: real time    1.2422

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6218675E-05  (-0.6179338E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0570101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  0.5905

  free energy =  -0.462376014528E+03  energy without entropy=  -0.462105029378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9034: real time    0.9036
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0311: real time    1.0476

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5232323E-07  (-0.1096126E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0570101 magnetization 

  free energy =  -0.462376014580E+03  energy without entropy=  -0.462105030245E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.65960  -630.35813  -626.28563     1.09565     1.72502    -2.04870
  Hartree     5.22225     3.73545     4.20815    -0.80787     0.47536    -1.01091
  E(xc)    -439.36398  -439.29999  -439.34280     0.01947    -0.00498     0.02807
  Local      21.54988    25.57255    24.40883     2.00491    -0.89766     2.64706
  n-local   376.37867   376.37867   376.37867     0.00000     0.00000     0.00000
  augment    17.11536    17.11536    17.11536     0.00000     0.00000     0.00000
  Kinetic   621.47360   619.95633   620.74991    -0.85701     0.27207    -0.76558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.80469     5.18876     9.32102     1.45516     1.56981    -1.15007
  in kB       2.45067     1.62927     2.92679     0.45692     0.49292    -0.36112
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.55 kB
  Total+kin.     4.400       4.143       5.107       0.363       0.510      -0.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.37601458 eV

  energy  without entropy=     -462.10503025  energy(sigma->0) =     -462.24052241
 
 d Force = 0.7101639E-01[ 0.501E-01, 0.919E-01]  d Energy = 0.7100312E-01 0.133E-04
 d Force = 0.1601054E+00[ 0.115E+00, 0.205E+00]  d Ewald  = 0.1601064E+00-0.103E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1925


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.376015  see above
  kinetic energy EKIN   =        10.686136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.01 K)
  nose potential ES     =        -9.697539
  nose kinetic   EPS    =         0.043947
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343471 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5200
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.81        795.59

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time    5.9401: real time    6.2696


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5136: real time    1.5137
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6895: real time    1.7275

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.5868706E-01  (-0.8658387E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0567430 magnetization 

  free energy =  -0.462434701592E+03  energy without entropy=  -0.462163122987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1085
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0350: real time    1.0352
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2189: real time    1.2371

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4957954E-05  (-0.4952150E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0567056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7073
  0.7073

  free energy =  -0.462434706550E+03  energy without entropy=  -0.462163133271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1108
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8534: real time    0.8536
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9767: real time    0.9916

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4320373E-07  (-0.8745050E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0567056 magnetization 

  free energy =  -0.462434706593E+03  energy without entropy=  -0.462163130353E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2958: real time    0.2959
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.70705  -630.36929  -626.35995     1.15379     1.72821    -1.99286
  Hartree     5.18827     3.73293     4.17459    -0.82369     0.49061    -0.99859
  E(xc)    -439.34961  -439.28646  -439.33017     0.01976    -0.00596     0.02813
  Local      21.63790    25.61316    24.50557     2.06030    -0.96821     2.59717
  n-local   376.32676   376.32676   376.32676     0.00000     0.00000     0.00000
  augment    17.11293    17.11293    17.11293     0.00000     0.00000     0.00000
  Kinetic   621.39487   619.94359   620.70656    -0.84335     0.27016    -0.78250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.69258     5.16215     9.22481     1.56682     1.51482    -1.14867
  in kB       2.41547     1.62091     2.89658     0.49198     0.47565    -0.36068
  external pressure =        2.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.57 kB
  Total+kin.     4.413       4.187       5.117       0.392       0.504      -0.455


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.43470659 eV

  energy  without entropy=     -462.16313035  energy(sigma->0) =     -462.29891847
 
 d Force = 0.5867494E-01[ 0.374E-01, 0.800E-01]  d Energy = 0.5869201E-01-0.171E-04
 d Force = 0.1329449E+00[ 0.869E-01, 0.179E+00]  d Ewald  = 0.1329447E+00 0.208E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1940


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.434707  see above
  kinetic energy EKIN   =        10.890764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.37 K)
  nose potential ES     =        -9.829442
  nose kinetic   EPS    =         0.028614
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344771 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5192
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        802.58        796.80

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    5.8770: real time    6.1675


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5217: real time    1.5219
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6975: real time    1.7309

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4529777E-01  (-0.8825160E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0565024 magnetization 

  free energy =  -0.462480004320E+03  energy without entropy=  -0.462207823413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0360: real time    1.0369
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0053: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2264: real time    1.2418

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5793597E-05  (-0.5761710E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0564705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095

  free energy =  -0.462480010114E+03  energy without entropy=  -0.462207827687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9818: real time    0.9820
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1088: real time    1.1240

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4018284E-07  (-0.1152595E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0564705 magnetization 

  free energy =  -0.462480010154E+03  energy without entropy=  -0.462207830099E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.74116  -630.37665  -626.42167     1.21299     1.73617    -1.93607
  Hartree     5.15989     3.73499     4.14563    -0.83580     0.50557    -0.98545
  E(xc)    -439.33626  -439.27676  -439.32019     0.01984    -0.00688     0.02796
  Local      21.71193    25.63640    24.58353     2.10235    -1.04023     2.54427
  n-local   376.29031   376.29031   376.29031     0.00000     0.00000     0.00000
  augment    17.11104    17.11104    17.11104     0.00000     0.00000     0.00000
  Kinetic   621.30539   619.95739   620.67817    -0.82422     0.26939    -0.79169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58965     5.16523     9.15532     1.67517     1.46402    -1.14098
  in kB       2.38315     1.62188     2.87477     0.52600     0.45970    -0.35827
  external pressure =        2.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      4.59 kB
  Total+kin.     4.423       4.230       5.127       0.421       0.497      -0.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.48001015 eV

  energy  without entropy=     -462.20783010  energy(sigma->0) =     -462.34392013
 
 d Force = 0.4530191E-01[ 0.237E-01, 0.669E-01]  d Energy = 0.4530356E-01-0.165E-05
 d Force = 0.1031919E+00[ 0.564E-01, 0.150E+00]  d Ewald  = 0.1031913E+00 0.692E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.480010  see above
  kinetic energy EKIN   =        11.050202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.32 K)
  nose potential ES     =        -9.930885
  nose kinetic   EPS    =         0.014922
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345771 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3743: real time    0.5570
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.62        797.66

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time    6.0219: real time    6.3628


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1223
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.3529: real time    1.3531
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5292: real time    1.5710

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.3126094E-01  (-0.9236665E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0563255 magnetization 

  free energy =  -0.462511271056E+03  energy without entropy=  -0.462238501173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0558: real time    1.0560
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2741

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3028580E-05  (-0.3012934E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0562961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991

  free energy =  -0.462511274084E+03  energy without entropy=  -0.462238508747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8196: real time    0.8199
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9446: real time    0.9600

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1186936E-07  (-0.6608580E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0562961 magnetization 

  free energy =  -0.462511274072E+03  energy without entropy=  -0.462238505532E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2146: real time    0.2146
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.76082  -630.37960  -626.47061     1.27286     1.74856    -1.87906
  Hartree     5.13812     3.74101     4.12324    -0.84412     0.52001    -0.97181
  E(xc)    -439.32473  -439.27145  -439.31280     0.01965    -0.00775     0.02755
  Local      21.77029    25.64167    24.64033     2.13051    -1.11254     2.48938
  n-local   376.27146   376.27146   376.27146     0.00000     0.00000     0.00000
  augment    17.10963    17.10963    17.10963     0.00000     0.00000     0.00000
  Kinetic   621.20514   619.99857   620.66538    -0.79952     0.26974    -0.79303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.49761     5.19979     9.11512     1.77939     1.41801    -1.12697
  in kB       2.35424     1.63273     2.86214     0.55873     0.44526    -0.35387
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      4.61 kB
  Total+kin.     4.427       4.271       5.136       0.449       0.492      -0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.51127407 eV

  energy  without entropy=     -462.23850553  energy(sigma->0) =     -462.37488980
 
 d Force = 0.3123308E-01[ 0.950E-02, 0.530E-01]  d Energy = 0.3126392E-01-0.308E-04
 d Force = 0.7155086E-01[ 0.243E-01, 0.119E+00]  d Ewald  = 0.7154956E-01 0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2238


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.511274  see above
  kinetic energy EKIN   =        11.157788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.67 K)
  nose potential ES     =        -9.997937
  nose kinetic   EPS    =         0.004952
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346471 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5480
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.12        798.36

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time    5.7040: real time    6.0732


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5031: real time    1.5033
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6796: real time    1.7185

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1679605E-01  (-0.1067253E-03)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0562018 magnetization 

  free energy =  -0.462528070137E+03  energy without entropy=  -0.462254764653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0479: real time    1.0481
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2385: real time    1.2550

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5584212E-05  (-0.5585315E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0561886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.462528075721E+03  energy without entropy=  -0.462254768091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1065
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9156: real time    0.9157
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0369: real time    1.0507

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4944832E-07  (-0.1062488E-06)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0561886 magnetization 

  free energy =  -0.462528075770E+03  energy without entropy=  -0.462254770501E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.76524  -630.37769  -626.50694     1.33295     1.76496    -1.82255
  Hartree     5.12222     3.75274     4.10593    -0.84861     0.53369    -0.95773
  E(xc)    -439.31610  -439.27069  -439.30811     0.01918    -0.00856     0.02691
  Local      21.81338    25.62626    24.67755     2.14458    -1.18400     2.43320
  n-local   376.26278   376.26278   376.26278     0.00000     0.00000     0.00000
  augment    17.10875    17.10875    17.10875     0.00000     0.00000     0.00000
  Kinetic   621.09465   620.06778   620.66819    -0.76970     0.27103    -0.78667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40895     5.25844     9.09666     1.87841     1.37712    -1.10684
  in kB       2.32641     1.65115     2.85635     0.58982     0.43242    -0.34755
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      4.62 kB
  Total+kin.     4.422       4.306       5.140       0.476       0.486      -0.445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.52807577 eV

  energy  without entropy=     -462.25477050  energy(sigma->0) =     -462.39142314
 
 d Force = 0.1678464E-01[-0.508E-02, 0.386E-01]  d Energy = 0.1680170E-01-0.171E-04
 d Force = 0.3883205E-01[-0.869E-02, 0.864E-01]  d Ewald  = 0.3882977E-01 0.228E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.528076  see above
  kinetic energy EKIN   =        11.208977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.26 K)
  nose potential ES     =       -10.027946
  nose kinetic   EPS    =         0.000248
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346798 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5762
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        803.12        798.01

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time    5.9509: real time    6.3120


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5096: real time    1.5100
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6864: real time    1.7227

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2310298E-02  (-0.1142484E-03)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0561540 magnetization 

  free energy =  -0.462530386019E+03  energy without entropy=  -0.462256627000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0480: real time    1.0484
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2386: real time    1.2547

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6719534E-05  (-0.6714830E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0561519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930

  free energy =  -0.462530392739E+03  energy without entropy=  -0.462256639787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9163: real time    0.9165
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0429: real time    1.0592

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5461561E-07  (-0.1187854E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0561519 magnetization 

  free energy =  -0.462530392793E+03  energy without entropy=  -0.462256635549E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.75403  -630.37060  -626.53113     1.39277     1.78484    -1.76722
  Hartree     5.11322     3.76888     4.09552    -0.84920     0.54640    -0.94353
  E(xc)    -439.31142  -439.27437  -439.30668     0.01845    -0.00934     0.02604
  Local      21.83993    25.59101    24.69379     2.14443    -1.25356     2.37676
  n-local   376.26961   376.26961   376.26961     0.00000     0.00000     0.00000
  augment    17.10846    17.10846    17.10846     0.00000     0.00000     0.00000
  Kinetic   620.97488   620.16444   620.68650    -0.73512     0.27332    -0.77314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32916     5.34595     9.10457     1.97134     1.34166    -1.08109
  in kB       2.30135     1.67862     2.85883     0.61900     0.42128    -0.33946
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      4.63 kB
  Total+kin.     4.410       4.337       5.141       0.502       0.480      -0.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.53039279 eV

  energy  without entropy=     -462.25663555  energy(sigma->0) =     -462.39351417
 
 d Force = 0.2324214E-02[-0.195E-01, 0.241E-01]  d Energy = 0.2317023E-02 0.719E-05
 d Force = 0.5905684E-02[-0.416E-01, 0.534E-01]  d Ewald  = 0.5902531E-02 0.315E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1949


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.530393  see above
  kinetic energy EKIN   =        11.201743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.03 K)
  nose potential ES     =       -10.019651
  nose kinetic   EPS    =         0.001574
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346726 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3781: real time    0.5492
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.46        798.95

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time    5.9569: real time    6.2957


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4866: real time    1.4869
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6635: real time    1.7014

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1177408E-01  (-0.1163024E-03)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0561878 magnetization 

  free energy =  -0.462518618657E+03  energy without entropy=  -0.462244529851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0792: real time    1.0795
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2910

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4962910E-05  (-0.4957598E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0561893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  0.6914

  free energy =  -0.462518623620E+03  energy without entropy=  -0.462244530182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1255
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9274: real time    0.9277
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0820

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6125902E-08  (-0.9149482E-07)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0561893 magnetization 

  free energy =  -0.462518623626E+03  energy without entropy=  -0.462244533609E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2122: real time    0.2122
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.72719  -630.35820  -626.54404     1.45181     1.80761    -1.71366
  Hartree     5.10984     3.79127     4.08988    -0.84590     0.55792    -0.92920
  E(xc)    -439.31115  -439.28213  -439.30933     0.01753    -0.01007     0.02494
  Local      21.85131    25.53393    24.69214     2.13025    -1.32021     2.32063
  n-local   376.28531   376.28531   376.28531     0.00000     0.00000     0.00000
  augment    17.10876    17.10876    17.10876     0.00000     0.00000     0.00000
  Kinetic   620.84708   620.28757   620.71938    -0.69652     0.27649    -0.75296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.25247     5.45501     9.13062     2.05717     1.31174    -1.05025
  in kB       2.27727     1.71287     2.86701     0.64595     0.41189    -0.32978
  external pressure =        2.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      4.63 kB
  Total+kin.     4.388       4.360       5.135       0.527       0.474      -0.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.51862363 eV

  energy  without entropy=     -462.24453361  energy(sigma->0) =     -462.38157862
 
 d Force =-0.1177707E-01[-0.335E-01, 0.993E-02]  d Energy =-0.1176917E-01-0.791E-05
 d Force =-0.2632926E-01[-0.734E-01, 0.208E-01]  d Ewald  =-0.2633266E-01 0.341E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.518624  see above
  kinetic energy EKIN   =        11.136753
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.01 K)
  nose potential ES     =        -9.973229
  nose kinetic   EPS    =         0.008798
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346302 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3752: real time    0.5488
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        802.15        797.58

    ORTHCH:  cpu time    0.1016: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time    5.9649: real time    6.3320


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4966: real time    1.4968
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6733: real time    1.7114

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.2510405E-01  (-0.1150924E-03)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0562900 magnetization 

  free energy =  -0.462493519569E+03  energy without entropy=  -0.462219238117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0429: real time    1.0432
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2376: real time    1.2567

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4903246E-05  (-0.4870071E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0563007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5973
  0.5973

  free energy =  -0.462493524472E+03  energy without entropy=  -0.462219250288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8713: real time    0.8715
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9954: real time    1.0137

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4433787E-09  (-0.9957233E-07)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0563007 magnetization 

  free energy =  -0.462493524472E+03  energy without entropy=  -0.462219244551E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0696: real time    0.0696
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2915: real time    0.2917
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.68515  -630.34053  -626.54675     1.50954     1.83258    -1.66239
  Hartree     5.11255     3.81830     4.09057    -0.83888     0.56809    -0.91500
  E(xc)    -439.31493  -439.29353  -439.31675     0.01644    -0.01075     0.02365
  Local      21.84721    25.45710    24.67220     2.10267    -1.38307     2.26566
  n-local   376.30772   376.30772   376.30772     0.00000     0.00000     0.00000
  augment    17.10966    17.10966    17.10966     0.00000     0.00000     0.00000
  Kinetic   620.71310   620.43486   620.76562    -0.65464     0.28063    -0.72702
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.17867     5.58209     9.17079     2.13514     1.28747    -1.01511
  in kB       2.25410     1.75277     2.87962     0.67043     0.40427    -0.31875
  external pressure =        2.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      4.62 kB
  Total+kin.     4.356       4.375       5.122       0.551       0.468      -0.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.49352447 eV

  energy  without entropy=     -462.21924455  energy(sigma->0) =     -462.35638451
 
 d Force =-0.2511224E-01[-0.465E-01,-0.375E-02]  d Energy =-0.2509915E-01-0.131E-04
 d Force =-0.5700000E-01[-0.103E+00,-0.105E-01]  d Ewald  =-0.5700382E-01 0.381E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.493524  see above
  kinetic energy EKIN   =        11.017357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.30 K)
  nose potential ES     =        -9.890283
  nose kinetic   EPS    =         0.020913
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345538 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3785: real time    0.5472
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        801.76        797.93

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    5.8859: real time    6.2380


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1184
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5304: real time    1.5306
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7078: real time    1.7458

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3721822E-01  (-0.1051754E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0564547 magnetization 

  free energy =  -0.462456306247E+03  energy without entropy=  -0.462182004893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1121
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0593: real time    1.0595
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0599: real time    0.0611
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8256231E-05  (-0.8260966E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0564779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7349
  0.7349

  free energy =  -0.462456314504E+03  energy without entropy=  -0.462182005901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9175: real time    0.9177
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0361: real time    1.0613

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5905576E-07  (-0.1449604E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0564779 magnetization 

  free energy =  -0.462456314563E+03  energy without entropy=  -0.462182010421E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.62871  -630.31779  -626.54062     1.56546     1.85904    -1.61386
  Hartree     5.11999     3.85148     4.09538    -0.82847     0.57671    -0.90102
  E(xc)    -439.32177  -439.30809  -439.32902     0.01519    -0.01144     0.02226
  Local      21.82944    25.35978    24.63779     2.06271    -1.44131     2.21243
  n-local   376.34984   376.34984   376.34984     0.00000     0.00000     0.00000
  augment    17.11108    17.11108    17.11108     0.00000     0.00000     0.00000
  Kinetic   620.57487   620.60387   620.82314    -0.61047     0.28576    -0.69632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12325     5.73868     9.23610     2.20442     1.26877    -0.97651
  in kB       2.23670     1.80194     2.90013     0.69219     0.39839    -0.30663
  external pressure =        2.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      4.60 kB
  Total+kin.     4.321       4.387       5.107       0.573       0.461      -0.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.45631456 eV

  energy  without entropy=     -462.18201042  energy(sigma->0) =     -462.31916249
 
 d Force =-0.3719376E-01[-0.581E-01,-0.163E-01]  d Energy =-0.3720991E-01 0.161E-04
 d Force =-0.8531440E-01[-0.131E+00,-0.397E-01]  d Ewald  =-0.8531889E-01 0.449E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.456315  see above
  kinetic energy EKIN   =        10.849423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.09 K)
  nose potential ES     =        -9.773755
  nose kinetic   EPS    =         0.036208
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344439 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3784: real time    0.5410
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        802.15        797.54

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9705: real time    6.3411


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1268
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5762: real time    1.5766
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0613: real time    0.0620
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7535: real time    1.8021

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4777840E-01  (-0.1085638E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0566820 magnetization 

  free energy =  -0.462408536099E+03  energy without entropy=  -0.462134377489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0472: real time    1.0474
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2437: real time    1.2579

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8915143E-05  (-0.8925124E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0567076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6741
  0.6741

  free energy =  -0.462408545014E+03  energy without entropy=  -0.462134392784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9198: real time    0.9203
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0459: real time    1.0625

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6226537E-07  (-0.1549367E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0567076 magnetization 

  free energy =  -0.462408545077E+03  energy without entropy=  -0.462134387102E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.55905  -630.29030  -626.52718     1.61909     1.88624    -1.56837
  Hartree     5.13225     3.88861     4.10573    -0.81464     0.58357    -0.88718
  E(xc)    -439.33046  -439.32535  -439.34548     0.01380    -0.01218     0.02088
  Local      21.79866    25.24554    24.58881     2.01112    -1.49421     2.16124
  n-local   376.40061   376.40061   376.40061     0.00000     0.00000     0.00000
  augment    17.11293    17.11293    17.11293     0.00000     0.00000     0.00000
  Kinetic   620.43405   620.79067   620.89071    -0.56487     0.29213    -0.66199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.07751     5.91124     9.31465     2.26449     1.25555    -0.93543
  in kB       2.22234     1.85613     2.92479     0.71105     0.39424    -0.29372
  external pressure =        2.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.59 kB
  Total+kin.     4.281       4.393       5.086       0.593       0.455      -0.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.40854508 eV

  energy  without entropy=     -462.13438710  energy(sigma->0) =     -462.27146609
 
 d Force =-0.4778943E-01[-0.682E-01,-0.273E-01]  d Energy =-0.4776949E-01-0.199E-04
 d Force =-0.1105908E+00[-0.155E+00,-0.661E-01]  d Ewald  =-0.1105954E+00 0.452E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2158


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.408545  see above
  kinetic energy EKIN   =        10.640672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.60 K)
  nose potential ES     =        -9.627786
  nose kinetic   EPS    =         0.052535
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343124 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5939
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.03        796.68

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0342: real time    6.4520


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5560: real time    1.5562
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7332: real time    1.7737

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.5665965E-01  (-0.1132679E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0569549 magnetization 

  free energy =  -0.462351885369E+03  energy without entropy=  -0.462078048592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0922: real time    1.0924
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2819: real time    1.3069

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.7035223E-05  (-0.7021919E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0569874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592

  free energy =  -0.462351892404E+03  energy without entropy=  -0.462078049303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9603: real time    0.9605
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0831: real time    1.1030

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3948981E-07  (-0.1170091E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0569874 magnetization 

  free energy =  -0.462351892444E+03  energy without entropy=  -0.462078053328E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.47764  -630.25849  -626.50810     1.66998     1.91345    -1.52615
  Hartree     5.14762     3.93125     4.11921    -0.79779     0.58859    -0.87362
  E(xc)    -439.34003  -439.34487  -439.36482     0.01234    -0.01302     0.01955
  Local      21.75759    25.11429    24.52947     1.94913    -1.54130     2.11255
  n-local   376.45304   376.45304   376.45304     0.00000     0.00000     0.00000
  augment    17.11520    17.11520    17.11520     0.00000     0.00000     0.00000
  Kinetic   620.29277   620.99196   620.96594    -0.51879     0.29977    -0.62508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.03705     6.09088     9.39845     2.31486     1.24750    -0.89276
  in kB       2.20963     1.91253     2.95111     0.72686     0.39171    -0.28032
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.56 kB
  Total+kin.     4.235       4.392       5.060       0.610       0.448      -0.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.35189244 eV

  energy  without entropy=     -462.07805333  energy(sigma->0) =     -462.21497289
 
 d Force =-0.5664931E-01[-0.765E-01,-0.368E-01]  d Energy =-0.5665263E-01 0.333E-05
 d Force =-0.1322864E+00[-0.176E+00,-0.890E-01]  d Ewald  =-0.1322909E+00 0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1920


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.351892  see above
  kinetic energy EKIN   =        10.400181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.13 K)
  nose potential ES     =        -9.457523
  nose kinetic   EPS    =         0.067645
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341590 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5296
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        802.46        794.96

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0731: real time    6.4090


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0274
     EDDAV:  cpu time    1.5371: real time    1.5373
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7136: real time    1.7506

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.6356041E-01  (-0.1084831E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0572640 magnetization 

  free energy =  -0.462288331994E+03  energy without entropy=  -0.462014970457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0366: real time    1.0368
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2296: real time    1.2467

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7235508E-05  (-0.7235309E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0572982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116

  free energy =  -0.462288339230E+03  energy without entropy=  -0.462014984382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9392: real time    0.9394
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0637: real time    1.0775

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3435707E-07  (-0.1305643E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0572982 magnetization 

  free energy =  -0.462288339264E+03  energy without entropy=  -0.462014979347E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.38621  -630.22290  -626.48510     1.71776     1.93992    -1.48728
  Hartree     5.16617     3.97704     4.13665    -0.77820     0.59167    -0.86029
  E(xc)    -439.35010  -439.36613  -439.38573     0.01083    -0.01392     0.01830
  Local      21.70733    24.97027    24.46046     1.87798    -1.58225     2.06646
  n-local   376.51452   376.51452   376.51452     0.00000     0.00000     0.00000
  augment    17.11769    17.11769    17.11769     0.00000     0.00000     0.00000
  Kinetic   620.15291   621.20300   621.04730    -0.47304     0.30891    -0.58674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.01081     6.28200     9.49430     2.35533     1.24433    -0.84956
  in kB       2.20139     1.97255     2.98121     0.73957     0.39072    -0.26676
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.54 kB
  Total+kin.     4.189       4.388       5.032       0.625       0.442      -0.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.28833926 eV

  energy  without entropy=     -462.01497935  energy(sigma->0) =     -462.15165931
 
 d Force =-0.6358992E-01[-0.828E-01,-0.444E-01]  d Energy =-0.6355318E-01-0.367E-04
 d Force =-0.1500182E+00[-0.192E+00,-0.108E+00]  d Ewald  =-0.1500225E+00 0.432E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1896


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.288339  see above
  kinetic energy EKIN   =        10.137768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.98 K)
  nose potential ES     =        -9.268895
  nose kinetic   EPS    =         0.079504
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339963 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3760: real time    0.5176
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.89        795.39

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9934: real time    6.2969


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5561: real time    1.5566
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7323: real time    1.7665

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6859981E-01  (-0.9992861E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0575964 magnetization 

  free energy =  -0.462219739416E+03  energy without entropy=  -0.461947007511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0661: real time    1.0663
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2719

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8203956E-05  (-0.8176809E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0576389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5916
  0.5916

  free energy =  -0.462219747620E+03  energy without entropy=  -0.461947006619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9249: real time    0.9251
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0524: real time    1.0681

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3899413E-07  (-0.1437941E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0576389 magnetization 

  free energy =  -0.462219747659E+03  energy without entropy=  -0.461947012638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2148: real time    0.2149
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.28662  -630.18409  -626.45991     1.76211     1.96493    -1.45176
  Hartree     5.18627     4.02688     4.15625    -0.75623     0.59275    -0.84704
  E(xc)    -439.36075  -439.38855  -439.40720     0.00931    -0.01479     0.01710
  Local      21.65095    24.81439    24.38531     1.79899    -1.61682     2.02281
  n-local   376.58806   376.58806   376.58806     0.00000     0.00000     0.00000
  augment    17.12041    17.12041    17.12041     0.00000     0.00000     0.00000
  Kinetic   620.01607   621.42002   621.13284    -0.42841     0.31957    -0.54781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.00289     6.48563     9.60426     2.38577     1.24563    -0.80670
  in kB       2.19890     2.03648     3.01573     0.74913     0.39113    -0.25330
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.51 kB
  Total+kin.     4.146       4.384       5.005       0.637       0.435      -0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.21974766 eV

  energy  without entropy=     -461.94701264  energy(sigma->0) =     -462.08338015
 
 d Force =-0.6862581E-01[-0.872E-01,-0.500E-01]  d Energy =-0.6859161E-01-0.342E-04
 d Force =-0.1635718E+00[-0.204E+00,-0.123E+00]  d Ewald  =-0.1635758E+00 0.401E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1896


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.219748  see above
  kinetic energy EKIN   =         9.863289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.45 K)
  nose potential ES     =        -9.068377
  nose kinetic   EPS    =         0.086577
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338259 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3801: real time    0.5222
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.97        796.21

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0268: real time    6.3220


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5839: real time    1.5841
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.7954

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7169649E-01  (-0.9909989E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0579606 magnetization 

  free energy =  -0.462148051126E+03  energy without entropy=  -0.461876059742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1156
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0595: real time    1.0598
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2531: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1117886E-04  (-0.1120196E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0580037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.462148062304E+03  energy without entropy=  -0.461876076492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1173
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9601: real time    0.9603
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0889: real time    1.1063

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9187988E-07  (-0.1793847E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0580037 magnetization 

  free energy =  -0.462148062396E+03  energy without entropy=  -0.461876071483E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18086  -630.14265  -626.43424     1.80275     1.98779    -1.41948
  Hartree     5.20776     4.07880     4.17850    -0.73221     0.59172    -0.83387
  E(xc)    -439.37225  -439.41150  -439.42868     0.00775    -0.01562     0.01598
  Local      21.59003    24.65065    24.30502     1.71348    -1.64480     1.98152
  n-local   376.66317   376.66317   376.66317     0.00000     0.00000     0.00000
  augment    17.12329    17.12329    17.12329     0.00000     0.00000     0.00000
  Kinetic   619.88368   621.63862   621.22132    -0.38541     0.33184    -0.50919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.00334     6.68889     9.71689     2.40636     1.25093    -0.76505
  in kB       2.19904     2.10031     3.05110     0.75560     0.39279    -0.24022
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.49 kB
  Total+kin.     4.104       4.378       4.978       0.647       0.429      -0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.14806240 eV

  energy  without entropy=     -461.87607148  energy(sigma->0) =     -462.01206694
 
 d Force =-0.7174026E-01[-0.897E-01,-0.538E-01]  d Energy =-0.7168526E-01-0.550E-04
 d Force =-0.1728767E+00[-0.212E+00,-0.134E+00]  d Ewald  =-0.1728799E+00 0.323E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1958


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.148062  see above
  kinetic energy EKIN   =         9.586239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.84 K)
  nose potential ES     =        -8.862738
  nose kinetic   EPS    =         0.088003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336558 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5605
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        803.79        796.33

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0945: real time    6.4549


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6029: real time    1.6034
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7791: real time    1.8193

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.7292166E-01  (-0.1003436E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0583418 magnetization 

  free energy =  -0.462075140644E+03  energy without entropy=  -0.461803993574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0600: real time    1.0601
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0052: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2724

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1263345E-04  (-0.1264300E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0583843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625

  free energy =  -0.462075153278E+03  energy without entropy=  -0.461803998272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1109
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0172: real time    1.0174
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1422: real time    1.1575

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1062258E-06  (-0.2024598E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0583843 magnetization 

  free energy =  -0.462075153384E+03  energy without entropy=  -0.461804004374E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.07089  -630.09917  -626.40967     1.83948     2.00785    -1.39023
  Hartree     5.22880     4.13391     4.20150    -0.70653     0.58843    -0.82071
  E(xc)    -439.38476  -439.43451  -439.44973     0.00615    -0.01639     0.01493
  Local      21.52794    24.47976    24.22312     1.62281    -1.66588     1.94225
  n-local   376.74103   376.74103   376.74103     0.00000     0.00000     0.00000
  augment    17.12631    17.12631    17.12631     0.00000     0.00000     0.00000
  Kinetic   619.75686   621.85523   621.31094    -0.34444     0.34566    -0.47142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.01379     6.89106     9.83200     2.41747     1.25967    -0.72518
  in kB       2.20233     2.16379     3.08724     0.75909     0.39554    -0.22771
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.46 kB
  Total+kin.     4.065       4.372       4.953       0.653       0.423      -0.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.07515338 eV

  energy  without entropy=     -461.80400437  energy(sigma->0) =     -461.93957888
 
 d Force =-0.7291820E-01[-0.902E-01,-0.556E-01]  d Energy =-0.7290901E-01-0.919E-05
 d Force =-0.1780142E+00[-0.216E+00,-0.140E+00]  d Ewald  =-0.1780170E+00 0.284E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.075153  see above
  kinetic energy EKIN   =         9.315443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.43 K)
  nose potential ES     =        -8.658815
  nose kinetic   EPS    =         0.083681
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334845 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5492
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.36        795.35

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1653: real time    6.5229


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5627: real time    1.5629
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7395: real time    1.7763

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7225514E-01  (-0.8817444E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0587240 magnetization 

  free energy =  -0.462002898141E+03  energy without entropy=  -0.461732655748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0810: real time    1.0812
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2735: real time    1.2904

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7604668E-05  (-0.7590099E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0587627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.6433

  free energy =  -0.462002905745E+03  energy without entropy=  -0.461732669540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9339: real time    0.9341
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0609: real time    1.0831

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.3018840E-07  (-0.1415528E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0587627 magnetization 

  free energy =  -0.462002905776E+03  energy without entropy=  -0.461732664032E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.95866  -630.05420  -626.38771     1.87214     2.02449    -1.36376
  Hartree     5.24960     4.18942     4.22600    -0.67954     0.58287    -0.80735
  E(xc)    -439.39825  -439.45716  -439.46988     0.00451    -0.01715     0.01398
  Local      21.46577    24.30656    24.14004     1.52828    -1.67998     1.90454
  n-local   376.81005   376.81005   376.81005     0.00000     0.00000     0.00000
  augment    17.12932    17.12932    17.12932     0.00000     0.00000     0.00000
  Kinetic   619.63667   622.06540   621.40075    -0.30585     0.36085    -0.43522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.02302     7.07790     9.93709     2.41954     1.27108    -0.68782
  in kB       2.20522     2.22246     3.12024     0.75974     0.39912    -0.21598
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.44 kB
  Total+kin.     4.028       4.363       4.926       0.657       0.417      -0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00290578 eV

  energy  without entropy=     -461.73266403  energy(sigma->0) =     -461.86778490
 
 d Force =-0.7228392E-01[-0.890E-01,-0.555E-01]  d Energy =-0.7224761E-01-0.363E-04
 d Force =-0.1791748E+00[-0.215E+00,-0.143E+00]  d Ewald  =-0.1791764E+00 0.161E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.002906  see above
  kinetic energy EKIN   =         9.058714
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.45 K)
  nose potential ES     =        -8.463291
  nose kinetic   EPS    =         0.074244
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333239 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5550
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        803.40        794.14

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0724: real time    6.4271


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5959: real time    1.5961
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7729: real time    1.8099

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.6997420E-01  (-0.9436993E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0590935 magnetization 

  free energy =  -0.461932931542E+03  energy without entropy=  -0.461663643933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8646708E-05  (-0.8632868E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0591338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655

  free energy =  -0.461932940188E+03  energy without entropy=  -0.461663644335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1117
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9447: real time    0.9449
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0703: real time    1.0859

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.3953210E-07  (-0.1434742E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0591338 magnetization 

  free energy =  -0.461932940228E+03  energy without entropy=  -0.461663651053E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.84601  -630.00822  -626.36969     1.90063     2.03714    -1.33973
  Hartree     5.26836     4.24683     4.25028    -0.65152     0.57511    -0.79369
  E(xc)    -439.41245  -439.47918  -439.48840     0.00291    -0.01792     0.01312
  Local      21.40685    24.13115    24.05872     1.43103    -1.68715     1.86790
  n-local   376.87964   376.87964   376.87964     0.00000     0.00000     0.00000
  augment    17.13230    17.13230    17.13230     0.00000     0.00000     0.00000
  Kinetic   619.52356   622.26639   621.48953    -0.26977     0.37720    -0.40093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.04075     7.25742    10.04089     2.41327     1.28438    -0.65332
  in kB       2.21079     2.27883     3.15283     0.75777     0.40329    -0.20514
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.42 kB
  Total+kin.     3.997       4.356       4.903       0.658       0.411      -0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.93294023 eV

  energy  without entropy=     -461.66365105  energy(sigma->0) =     -461.79829564
 
 d Force =-0.6998594E-01[-0.861E-01,-0.538E-01]  d Energy =-0.6996555E-01-0.204E-04
 d Force =-0.1766360E+00[-0.212E+00,-0.142E+00]  d Ewald  =-0.1766375E+00 0.155E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.932940  see above
  kinetic energy EKIN   =         8.822752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.12 K)
  nose potential ES     =        -8.282503
  nose kinetic   EPS    =         0.060951
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331740 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5611
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        802.93        794.26

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
     LOOP+:  cpu time    6.1075: real time    6.4665


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1163
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5560: real time    1.5562
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7351: real time    1.7690

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.6616467E-01  (-0.8769891E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0594552 magnetization 

  free energy =  -0.461866775516E+03  energy without entropy=  -0.461598453388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0831: real time    1.0833
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2768: real time    1.2939

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5954844E-05  (-0.5935628E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0594915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435

  free energy =  -0.461866781471E+03  energy without entropy=  -0.461598464773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8948: real time    0.8950
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0212: real time    1.0396

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1371518E-07  (-0.1048836E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0594915 magnetization 

  free energy =  -0.461866781485E+03  energy without entropy=  -0.461598460151E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.73470  -629.96166  -626.35681     1.92488     2.04525    -1.31774
  Hartree     5.28539     4.30363     4.27489    -0.62281     0.56507    -0.77953
  E(xc)    -439.42703  -439.50025  -439.50463     0.00143    -0.01870     0.01236
  Local      21.35212    23.95785    23.97945     1.33221    -1.68725     1.83177
  n-local   376.94882   376.94882   376.94882     0.00000     0.00000     0.00000
  augment    17.13514    17.13514    17.13514     0.00000     0.00000     0.00000
  Kinetic   619.41785   622.45482   621.57683    -0.23615     0.39440    -0.36886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.06610     7.42685    10.14221     2.39955     1.29876    -0.62201
  in kB       2.21875     2.33203     3.18465     0.75346     0.40781    -0.19531
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.40 kB
  Total+kin.     3.973       4.350       4.885       0.657       0.405      -0.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86678148 eV

  energy  without entropy=     -461.59846015  energy(sigma->0) =     -461.73262082
 
 d Force =-0.6619031E-01[-0.819E-01,-0.505E-01]  d Energy =-0.6615874E-01-0.316E-04
 d Force =-0.1707545E+00[-0.204E+00,-0.137E+00]  d Ewald  =-0.1707549E+00 0.391E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.866781  see above
  kinetic energy EKIN   =         8.613131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.61 K)
  nose potential ES     =        -8.122275
  nose kinetic   EPS    =         0.045513
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330412 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.5524
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6396.95 KBytes
  max/ min on nodes  :        802.19        793.75

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    6.0257: real time    6.3694


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5635: real time    1.5638
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7407: real time    1.7774

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6106454E-01  (-0.8318047E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0597950 magnetization 

  free energy =  -0.461805716927E+03  energy without entropy=  -0.461538361409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0705: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2648: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7070292E-05  (-0.7049452E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0598301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5911
  0.5911

  free energy =  -0.461805723998E+03  energy without entropy=  -0.461538361541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9167: real time    0.9169
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0438: real time    1.0604

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2315710E-07  (-0.1186311E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0598301 magnetization 

  free energy =  -0.461805724021E+03  energy without entropy=  -0.461538367554E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.62627  -629.91489  -626.35008     1.94488     2.04832    -1.29738
  Hartree     5.29899     4.36106     4.29872    -0.59377     0.55279    -0.76479
  E(xc)    -439.44166  -439.52004  -439.51816     0.00012    -0.01949     0.01168
  Local      21.30464    23.78667    23.90419     1.23301    -1.68039     1.79554
  n-local   377.01201   377.01201   377.01201     0.00000     0.00000     0.00000
  augment    17.13784    17.13784    17.13784     0.00000     0.00000     0.00000
  Kinetic   619.31945   622.62884   621.66172    -0.20495     0.41221    -0.33915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.09350     7.57999    10.23474     2.37930     1.31344    -0.59410
  in kB       2.22736     2.38011     3.21370     0.74710     0.41242    -0.18655
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.39 kB
  Total+kin.     3.956       4.346       4.870       0.653       0.399      -0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80572402 eV

  energy  without entropy=     -461.53836755  energy(sigma->0) =     -461.67204579
 
 d Force =-0.6108583E-01[-0.763E-01,-0.459E-01]  d Energy =-0.6105746E-01-0.284E-04
 d Force =-0.1619302E+00[-0.195E+00,-0.129E+00]  d Ewald  =-0.1619297E+00-0.518E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.805724  see above
  kinetic energy EKIN   =         8.434350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.05 K)
  nose potential ES     =        -7.987782
  nose kinetic   EPS    =         0.029882
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329275 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5809
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        802.11        793.75

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    6.0439: real time    6.4266


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5890: real time    1.5893
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7656: real time    1.8074

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.5480587E-01  (-0.8281725E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601113 magnetization 

  free energy =  -0.461750918127E+03  energy without entropy=  -0.461484500185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2652: real time    1.2776

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7716757E-05  (-0.7731855E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6234
  0.6234

  free energy =  -0.461750925844E+03  energy without entropy=  -0.461484511046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9156: real time    0.9158
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0389: real time    1.0626

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5075526E-07  (-0.1149671E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601404 magnetization 

  free energy =  -0.461750925895E+03  energy without entropy=  -0.461484508988E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.52215  -629.86816  -626.35035     1.96063     2.04588    -1.27818
  Hartree     5.30966     4.41696     4.32213    -0.56471     0.53828    -0.74922
  E(xc)    -439.45600  -439.53811  -439.52905    -0.00103    -0.02026     0.01107
  Local      21.26486    23.62108    23.83316     1.13454    -1.66660     1.75854
  n-local   377.07469   377.07469   377.07469     0.00000     0.00000     0.00000
  augment    17.14029    17.14029    17.14029     0.00000     0.00000     0.00000
  Kinetic   619.22852   622.78609   621.74375    -0.17603     0.43027    -0.31206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12837     7.72136    10.32313     2.35340     1.32758    -0.56985
  in kB       2.23831     2.42450     3.24146     0.73897     0.41686    -0.17893
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.38 kB
  Total+kin.     3.947       4.346       4.860       0.647       0.393      -0.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75092589 eV

  energy  without entropy=     -461.48450899  energy(sigma->0) =     -461.61771744
 
 d Force =-0.5481144E-01[-0.696E-01,-0.400E-01]  d Energy =-0.5479813E-01-0.133E-04
 d Force =-0.1505923E+00[-0.182E+00,-0.119E+00]  d Ewald  =-0.1505910E+00-0.139E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1948


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.750926  see above
  kinetic energy EKIN   =         8.289987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.57 K)
  nose potential ES     =        -7.883440
  nose kinetic   EPS    =         0.016035
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328344 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5610
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        802.70        792.73

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    6.0597: real time    6.4159


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5938: real time    1.5940
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7702: real time    1.8095

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4765825E-01  (-0.8279284E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0603937 magnetization 

  free energy =  -0.461703267598E+03  energy without entropy=  -0.461437754416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0798: real time    1.0802
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2699: real time    1.2885

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6667196E-05  (-0.6643940E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0604155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.461703274265E+03  energy without entropy=  -0.461437753116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1134
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8891: real time    0.8893
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0155: real time    1.0329

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1854505E-07  (-0.1119607E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0604155 magnetization 

  free energy =  -0.461703274284E+03  energy without entropy=  -0.461437759205E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.42352  -629.82166  -626.35830     1.97214     2.03750    -1.25965
  Hartree     5.31587     4.47267     4.34429    -0.53595     0.52143    -0.73269
  E(xc)    -439.46970  -439.55400  -439.53775    -0.00211    -0.02099     0.01051
  Local      21.23533    23.46059    23.76783     1.03791    -1.64575     1.72013
  n-local   377.12909   377.12909   377.12909     0.00000     0.00000     0.00000
  augment    17.14246    17.14246    17.14246     0.00000     0.00000     0.00000
  Kinetic   619.14482   622.92556   621.82200    -0.14927     0.44828    -0.28753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.16285     7.84321    10.39814     2.32272     1.34047    -0.54924
  in kB       2.24913     2.46276     3.26501     0.72933     0.42091    -0.17246
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.38 kB
  Total+kin.     3.944       4.348       4.854       0.639       0.386      -0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.70327428 eV

  energy  without entropy=     -461.43775920  energy(sigma->0) =     -461.57051674
 
 d Force =-0.4765311E-01[-0.623E-01,-0.330E-01]  d Energy =-0.4765161E-01-0.150E-05
 d Force =-0.1371782E+00[-0.168E+00,-0.106E+00]  d Ewald  =-0.1371761E+00-0.207E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2284


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.703274  see above
  kinetic energy EKIN   =         8.182679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.23 K)
  nose potential ES     =        -7.812812
  nose kinetic   EPS    =         0.005762
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327646 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5557
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        802.85        793.05

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    6.0464: real time    6.4243


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5872: real time    1.5875
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7639: real time    1.8012

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3991894E-01  (-0.8250610E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606397 magnetization 

  free energy =  -0.461663355322E+03  energy without entropy=  -0.461398686948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0564: real time    1.0566
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8908559E-05  (-0.8886519E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589

  free energy =  -0.461663364230E+03  energy without entropy=  -0.461398698811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1142
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0603: real time    1.0611
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1770: real time    1.2032

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7867447E-07  (-0.1548028E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606585 magnetization 

  free energy =  -0.461663364309E+03  energy without entropy=  -0.461398696519E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.33143  -629.77549  -626.37443     1.97945     2.02274    -1.24133
  Hartree     5.31827     4.52595     4.36571    -0.50775     0.50216    -0.71511
  E(xc)    -439.48232  -439.56733  -439.54493    -0.00322    -0.02164     0.00997
  Local      21.21606    23.30830    23.70801     0.94408    -1.61782     1.67976
  n-local   377.17995   377.17995   377.17995     0.00000     0.00000     0.00000
  augment    17.14439    17.14439    17.14439     0.00000     0.00000     0.00000
  Kinetic   619.06848   623.04593   621.89629    -0.12445     0.46590    -0.26567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20191     7.95021    10.46351     2.28811     1.35134    -0.53238
  in kB       2.26140     2.49636     3.28554     0.71846     0.42432    -0.16717
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.39 kB
  Total+kin.     3.951       4.353       4.853       0.629       0.379      -0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66336431 eV

  energy  without entropy=     -461.39869652  energy(sigma->0) =     -461.53103041
 
 d Force =-0.3989666E-01[-0.544E-01,-0.254E-01]  d Energy =-0.3990997E-01 0.133E-04
 d Force =-0.1221446E+00[-0.153E+00,-0.915E-01]  d Ewald  =-0.1221416E+00-0.301E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.663364  see above
  kinetic energy EKIN   =         8.114232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.10 K)
  nose potential ES     =        -7.778549
  nose kinetic   EPS    =         0.000486
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327195 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5620
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        803.55        792.81

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    6.1772: real time    6.5443


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5934: real time    1.5936
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7692: real time    1.8070

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3171527E-01  (-0.8333390E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608545 magnetization 

  free energy =  -0.461631648956E+03  energy without entropy=  -0.461367767479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1101
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0566: real time    1.0568
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2616

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8851170E-05  (-0.8822135E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  0.6676

  free energy =  -0.461631657807E+03  energy without entropy=  -0.461367770407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.9548: real time    0.9550
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0862: real time    1.1023

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.4720505E-07  (-0.1405448E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608655 magnetization 

  free energy =  -0.461631657854E+03  energy without entropy=  -0.461367776083E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24670  -629.72966  -626.39906     1.98262     2.00122    -1.22271
  Hartree     5.31540     4.57838     4.38580    -0.48033     0.48070    -0.69619
  E(xc)    -439.49334  -439.57791  -439.55117    -0.00434    -0.02224     0.00946
  Local      21.20915    23.16320    23.65455     0.85394    -1.58306     1.63667
  n-local   377.22072   377.22072   377.22072     0.00000     0.00000     0.00000
  augment    17.14606    17.14606    17.14606     0.00000     0.00000     0.00000
  Kinetic   618.99931   623.14694   621.96590    -0.10142     0.48272    -0.24640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.23908     8.03623    10.51130     2.25047     1.35933    -0.51918
  in kB       2.27307     2.52337     3.30054     0.70665     0.42683    -0.16302
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.69 kB
  total pressure  =      4.39 kB
  Total+kin.     3.965       4.361       4.854       0.617       0.371      -0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63165785 eV

  energy  without entropy=     -461.36777608  energy(sigma->0) =     -461.49971697
 
 d Force =-0.3171410E-01[-0.461E-01,-0.174E-01]  d Energy =-0.3170645E-01-0.764E-05
 d Force =-0.1059432E+00[-0.136E+00,-0.756E-01]  d Ewald  =-0.1059394E+00-0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1927


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.631658  see above
  kinetic energy EKIN   =         8.085837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.22 K)
  nose potential ES     =        -7.782340
  nose kinetic   EPS    =         0.001124
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327037 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5252
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        803.40        792.77

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    6.0933: real time    6.3983


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1115
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5345: real time    1.5347
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7106: real time    1.7429

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2331698E-01  (-0.7431459E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0610313 magnetization 

  free energy =  -0.461608340830E+03  energy without entropy=  -0.461345173995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0606: real time    0.0611
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5900967E-05  (-0.5893046E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0610371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6912
  0.6912

  free energy =  -0.461608346731E+03  energy without entropy=  -0.461345182232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1110
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8383: real time    0.8385
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9524: real time    0.9778

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3384412E-07  (-0.9716828E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0610371 magnetization 

  free energy =  -0.461608346765E+03  energy without entropy=  -0.461345180410E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16998  -629.68409  -626.43234     1.98167     1.97258    -1.20333
  Hartree     5.30850     4.62774     4.40498    -0.45396     0.45685    -0.67592
  E(xc)    -439.50235  -439.58580  -439.55679    -0.00542    -0.02279     0.00900
  Local      21.21361    23.02804    23.60700     0.76838    -1.54131     1.59044
  n-local   377.25123   377.25123   377.25123     0.00000     0.00000     0.00000
  augment    17.14745    17.14745    17.14745     0.00000     0.00000     0.00000
  Kinetic   618.93724   623.22821   622.03063    -0.07998     0.49832    -0.22976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.27421     8.10129    10.54067     2.21070     1.36366    -0.50958
  in kB       2.28410     2.54380     3.30977     0.69416     0.42819    -0.16001
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.69 kB
  total pressure  =      4.41 kB
  Total+kin.     3.986       4.371       4.858       0.604       0.362      -0.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60834676 eV

  energy  without entropy=     -461.34518041  energy(sigma->0) =     -461.47676359
 
 d Force =-0.2332282E-01[-0.377E-01,-0.895E-02]  d Energy =-0.2331109E-01-0.117E-04
 d Force =-0.8901948E-01[-0.119E+00,-0.588E-01]  d Ewald  =-0.8901503E-01-0.445E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1888


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.608347  see above
  kinetic energy EKIN   =         8.098082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.60 K)
  nose potential ES     =        -7.824888
  nose kinetic   EPS    =         0.007993
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327160 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3769: real time    0.5146
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        803.59        792.97

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
     LOOP+:  cpu time    5.8952: real time    6.1964


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5954: real time    1.5958
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7715: real time    1.8032

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1483681E-01  (-0.8132569E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0611681 magnetization 

  free energy =  -0.461593509923E+03  energy without entropy=  -0.461330987778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0674: real time    1.0677
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8081397E-05  (-0.8054563E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0611655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5860
  0.5860

  free energy =  -0.461593518004E+03  energy without entropy=  -0.461330990648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1128: real time    0.1304
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8941: real time    0.8943
       DOS:  cpu time    0.0022: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    1.0351: real time    1.0582

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2255456E-07  (-0.1239294E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0611655 magnetization 

  free energy =  -0.461593518026E+03  energy without entropy=  -0.461330995475E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3341: real time    0.3382
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.10171  -629.63862  -626.47427     1.97669     1.93648    -1.18271
  Hartree     5.29575     4.67594     4.42317    -0.42888     0.43081    -0.65415
  E(xc)    -439.50907  -439.59130  -439.56173    -0.00638    -0.02329     0.00860
  Local      21.23171    22.90111    23.56522     0.68821    -1.49275     1.54044
  n-local   377.28052   377.28052   377.28052     0.00000     0.00000     0.00000
  augment    17.14848    17.14848    17.14848     0.00000     0.00000     0.00000
  Kinetic   618.88179   623.29017   622.09004    -0.05995     0.51236    -0.21561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31598     8.15482    10.55994     2.16969     1.36360    -0.50344
  in kB       2.29721     2.56061     3.31582     0.68128     0.42817    -0.15808
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.70 kB
  total pressure  =      4.42 kB
  Total+kin.     4.018       4.387       4.868       0.590       0.352      -0.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59351803 eV

  energy  without entropy=     -461.33099548  energy(sigma->0) =     -461.46225675
 
 d Force =-0.1484902E-01[-0.292E-01,-0.468E-03]  d Energy =-0.1482874E-01-0.203E-04
 d Force =-0.7180220E-01[-0.102E+00,-0.415E-01]  d Ewald  =-0.7179744E-01-0.475E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.593518  see above
  kinetic energy EKIN   =         8.151074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.25 K)
  nose potential ES     =        -7.905890
  nose kinetic   EPS    =         0.020769
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327566 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5878
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        803.28        792.73

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    6.0503: real time    6.4457


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5702: real time    1.5705
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7469: real time    1.7875

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6537923E-02  (-0.8063634E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0612539 magnetization 

  free energy =  -0.461586980081E+03  energy without entropy=  -0.461325024060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0681: real time    1.0683
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7519341E-05  (-0.7516190E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0612481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840

  free energy =  -0.461586987600E+03  energy without entropy=  -0.461325033190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1096
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8797: real time    0.8799
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0035: real time    1.0184

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5739912E-07  (-0.1090950E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0612481 magnetization 

  free energy =  -0.461586987657E+03  energy without entropy=  -0.461325032602E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.04216  -629.59304  -626.52468     1.96771     1.89262    -1.16042
  Hartree     5.27863     4.72071     4.44076    -0.40524     0.40245    -0.63067
  E(xc)    -439.51353  -439.59492  -439.56567    -0.00717    -0.02375     0.00832
  Local      21.26198    22.78500    23.52836     0.61412    -1.43730     1.48607
  n-local   377.30347   377.30347   377.30347     0.00000     0.00000     0.00000
  augment    17.14914    17.14914    17.14914     0.00000     0.00000     0.00000
  Kinetic   618.83288   623.33281   622.14439    -0.04123     0.52453    -0.20408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.35892     8.19166    10.56428     2.12820     1.35855    -0.50079
  in kB       2.31070     2.57218     3.31718     0.66825     0.42658    -0.15725
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.45 kB
  Total+kin.     4.058       4.406       4.881       0.575       0.341      -0.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58698766 eV

  energy  without entropy=     -461.32503260  energy(sigma->0) =     -461.45601013
 
 d Force =-0.6549163E-02[-0.212E-01, 0.806E-02]  d Energy =-0.6530369E-02-0.188E-04
 d Force =-0.5472443E-01[-0.852E-01,-0.242E-01]  d Ewald  =-0.5471935E-01-0.508E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.586988  see above
  kinetic energy EKIN   =         8.244290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.15 K)
  nose potential ES     =        -8.024038
  nose kinetic   EPS    =         0.038503
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328233 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5450
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        803.36        793.20

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
     LOOP+:  cpu time    6.0040: real time    6.3396


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4749: real time    1.4752
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6515: real time    1.6903

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1300449E-02  (-0.6686222E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0613030 magnetization 

  free energy =  -0.461588288049E+03  energy without entropy=  -0.461326828018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1381: real time    1.1383
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3331: real time    1.3515

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.5155263E-05  (-0.5100927E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0612928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5604
  0.5604

  free energy =  -0.461588293204E+03  energy without entropy=  -0.461326829212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9287: real time    0.9289
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0552: real time    1.0695

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2073648E-09  (-0.1100546E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0612928 magnetization 

  free energy =  -0.461588293204E+03  energy without entropy=  -0.461326833522E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.99142  -629.54704  -626.58322     1.95482     1.84073    -1.13604
  Hartree     5.25582     4.76387     4.45791    -0.38333     0.37196    -0.60534
  E(xc)    -439.51605  -439.59736  -439.56819    -0.00781    -0.02415     0.00813
  Local      21.30579    22.67780    23.49568     0.54695    -1.37515     1.42683
  n-local   377.31902   377.31902   377.31902     0.00000     0.00000     0.00000
  augment    17.14951    17.14951    17.14951     0.00000     0.00000     0.00000
  Kinetic   618.79032   623.35727   622.19362    -0.02373     0.53446    -0.19509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40151     8.21158    10.55282     2.08690     1.34784    -0.50150
  in kB       2.32407     2.57843     3.31358     0.65529     0.42322    -0.15747
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.48 kB
  Total+kin.     4.106       4.429       4.898       0.558       0.328      -0.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58829320 eV

  energy  without entropy=     -461.32683352  energy(sigma->0) =     -461.45756336
 
 d Force = 0.1297771E-02[-0.136E-01, 0.162E-01]  d Energy = 0.1305546E-02-0.778E-05
 d Force =-0.3819919E-01[-0.691E-01,-0.726E-02]  d Ewald  =-0.3819375E-01-0.544E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1931


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.588293  see above
  kinetic energy EKIN   =         8.376496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.25 K)
  nose potential ES     =        -8.177029
  nose kinetic   EPS    =         0.059688
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329138 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5472
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        803.24        793.91

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.0331: real time    6.3673


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1262
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5378: real time    1.5381
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7142: real time    1.7592

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.8492661E-02  (-0.7839055E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0613233 magnetization 

  free energy =  -0.461596785865E+03  energy without entropy=  -0.461335747829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1141
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0689: real time    1.0692
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2581: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5888685E-05  (-0.5878836E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0613070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7266
  0.7266

  free energy =  -0.461596791753E+03  energy without entropy=  -0.461335757090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1096
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8818: real time    0.8820
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0058: real time    1.0201

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4217009E-07  (-0.9599030E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0613070 magnetization 

  free energy =  -0.461596791795E+03  energy without entropy=  -0.461335756108E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.94940  -629.50025  -626.64940     1.93807     1.78061    -1.10922
  Hartree     5.22877     4.80361     4.47497    -0.36330     0.33910    -0.57818
  E(xc)    -439.51716  -439.59925  -439.56902    -0.00834    -0.02447     0.00805
  Local      21.36151    22.58126    23.46611     0.48736    -1.30612     1.36250
  n-local   377.32793   377.32793   377.32793     0.00000     0.00000     0.00000
  augment    17.14962    17.14962    17.14962     0.00000     0.00000     0.00000
  Kinetic   618.75405   623.36440   622.23794    -0.00743     0.54188    -0.18874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44384     8.21583    10.52667     2.04635     1.33101    -0.50558
  in kB       2.33736     2.57977     3.30537     0.64255     0.41794    -0.15875
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.51 kB
  Total+kin.     4.161       4.455       4.918       0.541       0.314      -0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59679180 eV

  energy  without entropy=     -461.33575611  energy(sigma->0) =     -461.46627395
 
 d Force = 0.8479882E-02[-0.679E-02, 0.238E-01]  d Energy = 0.8498592E-02-0.187E-04
 d Force =-0.2263242E-01[-0.542E-01, 0.890E-02]  d Ewald  =-0.2262678E-01-0.564E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.596792  see above
  kinetic energy EKIN   =         8.545725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.51 K)
  nose potential ES     =        -8.361599
  nose kinetic   EPS    =         0.082387
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330279 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5480
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.63        794.73

    ORTHCH:  cpu time    0.1025: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
     LOOP+:  cpu time    5.9602: real time    6.3696


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5909: real time    1.5911
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7671: real time    1.8072

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1487344E-01  (-0.7524070E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0613170 magnetization 

  free energy =  -0.461611665190E+03  energy without entropy=  -0.461350986973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0586: real time    1.0589
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7777511E-05  (-0.7738346E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0612947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6228
  0.6228

  free energy =  -0.461611672967E+03  energy without entropy=  -0.461350993145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9184: real time    0.9186
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0468: real time    1.0622

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3461673E-07  (-0.1321769E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0612947 magnetization 

  free energy =  -0.461611673002E+03  energy without entropy=  -0.461350996254E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.91585  -629.45227  -626.72252     1.91752     1.71212    -1.07961
  Hartree     5.19608     4.84190     4.49238    -0.34514     0.30415    -0.54910
  E(xc)    -439.51738  -439.60111  -439.56817    -0.00878    -0.02470     0.00804
  Local      21.43033    22.49303    23.43834     0.43577    -1.23050     1.29275
  n-local   377.33100   377.33100   377.33100     0.00000     0.00000     0.00000
  augment    17.14955    17.14955    17.14955     0.00000     0.00000     0.00000
  Kinetic   618.72378   623.35583   622.27758     0.00764     0.54647    -0.18496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48602     8.20644    10.48667     2.00700     1.30754    -0.51288
  in kB       2.35061     2.57682     3.29281     0.63020     0.41057    -0.16104
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.55 kB
  Total+kin.     4.223       4.485       4.941       0.524       0.298      -0.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61167300 eV

  energy  without entropy=     -461.35099625  energy(sigma->0) =     -461.48133463
 
 d Force = 0.1486667E-01[-0.756E-03, 0.305E-01]  d Energy = 0.1488121E-01-0.145E-04
 d Force =-0.8412836E-02[-0.407E-01, 0.239E-01]  d Ewald  =-0.8406861E-02-0.597E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.611673  see above
  kinetic energy EKIN   =         8.749230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.83 K)
  nose potential ES     =        -8.573570
  nose kinetic   EPS    =         0.104397
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331616 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5654
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        803.83        795.86

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
     LOOP+:  cpu time    6.0554: real time    6.4162


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1239
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5762: real time    1.5766
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7531: real time    1.7962

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2034837E-01  (-0.7475255E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0612819 magnetization 

  free energy =  -0.461632021335E+03  energy without entropy=  -0.461371639150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0273
     EDDAV:  cpu time    1.0689: real time    1.0692
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6423363E-05  (-0.6408253E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0612512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.461632027758E+03  energy without entropy=  -0.461371648223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8960: real time    0.8963
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0222: real time    1.0383

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4468620E-07  (-0.1048010E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0612512 magnetization 

  free energy =  -0.461632027803E+03  energy without entropy=  -0.461371647768E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89035  -629.40265  -626.80174     1.89325     1.63520    -1.04695
  Hartree     5.15991     4.87642     4.51029    -0.32916     0.26715    -0.51803
  E(xc)    -439.51703  -439.60306  -439.56594    -0.00911    -0.02487     0.00810
  Local      21.50947    22.41507    23.41135     0.39284    -1.14845     1.21736
  n-local   377.33304   377.33304   377.33304     0.00000     0.00000     0.00000
  augment    17.14924    17.14924    17.14924     0.00000     0.00000     0.00000
  Kinetic   618.69959   623.33280   622.31266     0.02151     0.54811    -0.18396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53238     8.18936    10.43740     1.96933     1.27714    -0.52348
  in kB       2.36516     2.57146     3.27734     0.61837     0.40102    -0.16437
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.59 kB
  Total+kin.     4.293       4.519       4.969       0.505       0.280      -0.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63202780 eV

  energy  without entropy=     -461.37164777  energy(sigma->0) =     -461.50183779
 
 d Force = 0.2033420E-01[ 0.421E-02, 0.365E-01]  d Energy = 0.2035480E-01-0.206E-04
 d Force = 0.4095965E-02[-0.291E-01, 0.373E-01]  d Ewald  = 0.4102052E-02-0.609E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.632028  see above
  kinetic energy EKIN   =         8.983354
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.11 K)
  nose potential ES     =        -8.807917
  nose kinetic   EPS    =         0.123463
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333129 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5657
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        804.88        795.78

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    6.0305: real time    6.3950


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1213
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4369: real time    1.4371
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6140: real time    1.6558

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.2468258E-01  (-0.7542833E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0612158 magnetization 

  free energy =  -0.461656710336E+03  energy without entropy=  -0.461396572934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4131376E-05  (-0.4101554E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0611815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.461656714467E+03  energy without entropy=  -0.461396575173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8618: real time    0.8620
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9902: real time    1.0074

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4005869E-08  (-0.9172034E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0611815 magnetization 

  free energy =  -0.461656714471E+03  energy without entropy=  -0.461396578356E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.87236  -629.35093  -626.88602     1.86532     1.54988    -1.01105
  Hartree     5.11880     4.90949     4.52963    -0.31536     0.22827    -0.48495
  E(xc)    -439.51611  -439.60481  -439.56287    -0.00929    -0.02495     0.00821
  Local      21.59977    22.34425    23.38326     0.35891    -1.06021     1.13618
  n-local   377.33080   377.33080   377.33080     0.00000     0.00000     0.00000
  augment    17.14872    17.14872    17.14872     0.00000     0.00000     0.00000
  Kinetic   618.68133   623.29754   622.34336     0.03406     0.54658    -0.18558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57946     8.16357    10.37540     1.93363     1.23957    -0.53718
  in kB       2.37995     2.56336     3.25787     0.60716     0.38922    -0.16868
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.64 kB
  Total+kin.     4.369       4.557       4.998       0.486       0.261      -0.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65671447 eV

  energy  without entropy=     -461.39657836  energy(sigma->0) =     -461.52664641
 
 d Force = 0.2466859E-01[ 0.802E-02, 0.413E-01]  d Energy = 0.2468667E-01-0.181E-04
 d Force = 0.1455279E-01[-0.197E-01, 0.488E-01]  d Ewald  = 0.1455842E-01-0.563E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.656714  see above
  kinetic energy EKIN   =         9.243290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.18 K)
  nose potential ES     =        -9.058861
  nose kinetic   EPS    =         0.137509
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334775 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5454
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        804.53        795.55

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    5.8482: real time    6.1974


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1188
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5586: real time    1.5589
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7357: real time    1.7742

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2769772E-01  (-0.9911889E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611292 magnetization 

  free energy =  -0.461684412183E+03  energy without entropy=  -0.461424470365E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0589: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1232025E-04  (-0.1230292E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0610965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661

  free energy =  -0.461684424503E+03  energy without entropy=  -0.461424483422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9772: real time    0.9775
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1023: real time    1.1199

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1417784E-06  (-0.1866271E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0610965 magnetization 

  free energy =  -0.461684424645E+03  energy without entropy=  -0.461424484284E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3332: real time    0.3336
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86117  -629.29664  -626.97415     1.83381     1.45631    -0.97177
  Hartree     5.07487     4.93910     4.55045    -0.30384     0.18754    -0.44987
  E(xc)    -439.51451  -439.60568  -439.55952    -0.00928    -0.02494     0.00836
  Local      21.69813    22.28194    23.35301     0.33421    -0.96599     1.04916
  n-local   377.31819   377.31819   377.31819     0.00000     0.00000     0.00000
  augment    17.14807    17.14807    17.14807     0.00000     0.00000     0.00000
  Kinetic   618.66911   623.25196   622.37018     0.04526     0.54184    -0.19004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62119     8.12545    10.29473     1.90016     1.19477    -0.55415
  in kB       2.39305     2.55139     3.23254     0.59665     0.37516    -0.17400
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.69 kB
  Total+kin.     4.447       4.596       5.028       0.467       0.240      -0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68442464 eV

  energy  without entropy=     -461.42448428  energy(sigma->0) =     -461.55445446
 
 d Force = 0.2770592E-01[ 0.104E-01, 0.450E-01]  d Energy = 0.2771017E-01-0.425E-05
 d Force = 0.2265380E-01[-0.127E-01, 0.580E-01]  d Ewald  = 0.2265920E-01-0.540E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.684425  see above
  kinetic energy EKIN   =         9.523019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.88 K)
  nose potential ES     =        -9.319984
  nose kinetic   EPS    =         0.144883
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336506 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5360
    FEWALD:  cpu time    0.0239: real time    0.0248

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        804.57        796.29

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    6.0782: real time    6.4198


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5798: real time    1.5801
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7572: real time    1.7970

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2935761E-01  (-0.9142623E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0610397 magnetization 

  free energy =  -0.461713782118E+03  energy without entropy=  -0.461453994599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0815: real time    1.0817
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2668: real time    1.2881

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8826399E-05  (-0.8774277E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0610034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.461713790944E+03  energy without entropy=  -0.461454001154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0170: real time    1.0172
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1322: real time    1.1622

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4423737E-07  (-0.1609667E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0610034 magnetization 

  free energy =  -0.461713790989E+03  energy without entropy=  -0.461454004219E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0708: real time    0.0708
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85597  -629.23937  -627.06479     1.79881     1.35477    -0.92908
  Hartree     5.02684     4.96755     4.57391    -0.29460     0.14523    -0.41277
  E(xc)    -439.51221  -439.60491  -439.55644    -0.00909    -0.02482     0.00850
  Local      21.80494    22.22494    23.31830     0.31884    -0.86618     0.95640
  n-local   377.30935   377.30935   377.30935     0.00000     0.00000     0.00000
  augment    17.14733    17.14733    17.14733     0.00000     0.00000     0.00000
  Kinetic   618.66283   623.19844   622.39356     0.05502     0.53378    -0.19728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.67161     8.09183    10.20973     1.86898     1.14278    -0.57424
  in kB       2.40888     2.54083     3.20585     0.58686     0.35883    -0.18031
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.74 kB
  Total+kin.     4.530       4.639       5.060       0.447       0.218      -0.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71379099 eV

  energy  without entropy=     -461.45400422  energy(sigma->0) =     -461.58389760
 
 d Force = 0.2933200E-01[ 0.115E-01, 0.472E-01]  d Energy = 0.2936634E-01-0.343E-04
 d Force = 0.2816517E-01[-0.838E-02, 0.647E-01]  d Ewald  = 0.2816998E-01-0.481E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.713791  see above
  kinetic energy EKIN   =         9.815277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.96 K)
  nose potential ES     =        -9.584383
  nose kinetic   EPS    =         0.144574
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338323 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5538
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        804.06        795.43

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    6.1550: real time    6.5208


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1236
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5510: real time    1.5515
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7276: real time    1.7707

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2953452E-01  (-0.8123593E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0609532 magnetization 

  free energy =  -0.461743325463E+03  energy without entropy=  -0.461483651928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1090
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0693: real time    1.0695
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2735

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5847508E-05  (-0.5834385E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0609119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.461743331311E+03  energy without entropy=  -0.461483661959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1111
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    0.8771: real time    0.8776
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9994: real time    1.0192

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.5065658E-07  (-0.1103077E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0609119 magnetization 

  free energy =  -0.461743331361E+03  energy without entropy=  -0.461483660638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85588  -629.17875  -627.15643     1.76040     1.24570    -0.88305
  Hartree     4.97729     4.99275     4.59983    -0.28766     0.10152    -0.37383
  E(xc)    -439.50935  -439.60180  -439.55384    -0.00880    -0.02463     0.00857
  Local      21.91639    22.17455    23.27827     0.31279    -0.76133     0.85819
  n-local   377.29687   377.29687   377.29687     0.00000     0.00000     0.00000
  augment    17.14660    17.14660    17.14660     0.00000     0.00000     0.00000
  Kinetic   618.66270   623.13916   622.41410     0.06325     0.52253    -0.20745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72312     8.05788    10.11391     1.83998     1.08379    -0.59757
  in kB       2.42505     2.53017     3.17576     0.57775     0.34031    -0.18764
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.80 kB
  Total+kin.     4.615       4.685       5.091       0.427       0.195      -0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.74333136 eV

  energy  without entropy=     -461.48366064  energy(sigma->0) =     -461.61349600
 
 d Force = 0.2952761E-01[ 0.111E-01, 0.480E-01]  d Energy = 0.2954037E-01-0.128E-04
 d Force = 0.3091201E-01[-0.687E-02, 0.687E-01]  d Ewald  = 0.3091651E-01-0.449E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.743331  see above
  kinetic energy EKIN   =        10.111669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.16 K)
  nose potential ES     =        -9.844847
  nose kinetic   EPS    =         0.136381
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340128 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5189
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        804.34        795.66

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    5.9788: real time    6.2973


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.5756: real time    1.5759
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7523: real time    1.7877

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2821634E-01  (-0.9074697E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0608721 magnetization 

  free energy =  -0.461771547651E+03  energy without entropy=  -0.461511956553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1087
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0698: real time    1.0700
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2745

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1187921E-04  (-0.1186075E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0608296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.461771559530E+03  energy without entropy=  -0.461511968653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9846: real time    0.9848
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1075: real time    1.1259

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1035405E-06  (-0.2042982E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0608296 magnetization 

  free energy =  -0.461771559634E+03  energy without entropy=  -0.461511971133E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85994  -629.11450  -627.24743     1.71871     1.12972    -0.83384
  Hartree     4.92468     5.01702     4.62957    -0.28303     0.05665    -0.33308
  E(xc)    -439.50627  -439.59618  -439.55178    -0.00845    -0.02439     0.00854
  Local      22.03296    22.12761    23.23019     0.31592    -0.65198     0.75484
  n-local   377.28844   377.28844   377.28844     0.00000     0.00000     0.00000
  augment    17.14594    17.14594    17.14594     0.00000     0.00000     0.00000
  Kinetic   618.66853   623.07633   622.43273     0.06970     0.50819    -0.22033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78285     8.03317    10.01617     1.81285     1.01820    -0.62387
  in kB       2.44381     2.52241     3.14507     0.56923     0.31971    -0.19589
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.85 kB
  Total+kin.     4.702       4.733       5.122       0.407       0.171      -0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.77155963 eV

  energy  without entropy=     -461.51197113  energy(sigma->0) =     -461.64176538
 
 d Force = 0.2822918E-01[ 0.912E-02, 0.473E-01]  d Energy = 0.2822827E-01 0.904E-06
 d Force = 0.3080848E-01[-0.821E-02, 0.698E-01]  d Ewald  = 0.3081173E-01-0.325E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1931


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.771560  see above
  kinetic energy EKIN   =        10.402737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.21 K)
  nose potential ES     =       -10.094062
  nose kinetic   EPS    =         0.121006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341878 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5439
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        805.16        795.27

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time    6.1025: real time    6.4321


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5874: real time    1.5877
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7643: real time    1.8010

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2545168E-01  (-0.8990091E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0608046 magnetization 

  free energy =  -0.461797011213E+03  energy without entropy=  -0.461537466373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9519672E-05  (-0.9481025E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0607642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  0.6098

  free energy =  -0.461797020733E+03  energy without entropy=  -0.461537481228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0278
     EDDAV:  cpu time    0.9955: real time    0.9957
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1048: real time    1.1402

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5767879E-07  (-0.1682310E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0607642 magnetization 

  free energy =  -0.461797020791E+03  energy without entropy=  -0.461537478514E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86716  -629.04647  -627.33612     1.67385     1.00759    -0.78174
  Hartree     4.87208     5.03831     4.66234    -0.28044     0.01103    -0.29089
  E(xc)    -439.50343  -439.58862  -439.55015    -0.00807    -0.02412     0.00839
  Local      22.15019    22.08563    23.17370     0.32756    -0.53905     0.64707
  n-local   377.28506   377.28506   377.28506     0.00000     0.00000     0.00000
  augment    17.14545    17.14545    17.14545     0.00000     0.00000     0.00000
  Kinetic   618.68049   623.01183   622.45031     0.07426     0.49108    -0.23591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.85119     8.01969     9.91910     1.78716     0.94654    -0.65309
  in kB       2.46527     2.51818     3.11459     0.56117     0.29721    -0.20507
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.91 kB
  Total+kin.     4.788       4.783       5.153       0.386       0.147      -0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79702079 eV

  energy  without entropy=     -461.53747851  energy(sigma->0) =     -461.66724965
 
 d Force = 0.2545918E-01[ 0.577E-02, 0.451E-01]  d Energy = 0.2546116E-01-0.197E-05
 d Force = 0.2787498E-01[-0.123E-01, 0.681E-01]  d Ewald  = 0.2787712E-01-0.214E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2153


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.797021  see above
  kinetic energy EKIN   =        10.678305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.77 K)
  nose potential ES     =       -10.324850
  nose kinetic   EPS    =         0.100033
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343532 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5963
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.73        794.73

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    6.1163: real time    6.5376


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5717: real time    1.5720
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7477: real time    1.7881

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2139581E-01  (-0.9301758E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0607603 magnetization 

  free energy =  -0.461818416539E+03  energy without entropy=  -0.461558883489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1177
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0828: real time    1.0832
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2770: real time    1.2962

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7215459E-05  (-0.7188549E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0607149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.6001

  free energy =  -0.461818423754E+03  energy without entropy=  -0.461558888985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1197
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9232: real time    0.9236
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0546: real time    1.0750

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5059519E-07  (-0.1471468E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0607149 magnetization 

  free energy =  -0.461818423805E+03  energy without entropy=  -0.461558891831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3319: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.87661  -628.97462  -627.42076     1.62600     0.88027    -0.72711
  Hartree     4.81798     5.05885     4.69976    -0.27981    -0.03500    -0.24735
  E(xc)    -439.50130  -439.58039  -439.54886    -0.00764    -0.02382     0.00815
  Local      22.26848    22.04583    23.10584     0.34717    -0.42335     0.53531
  n-local   377.27648   377.27648   377.27648     0.00000     0.00000     0.00000
  augment    17.14510    17.14510    17.14510     0.00000     0.00000     0.00000
  Kinetic   618.69842   622.94714   622.46794     0.07671     0.47154    -0.25388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91705     8.00689     9.81401     1.76244     0.86964    -0.68489
  in kB       2.48595     2.51416     3.08160     0.55341     0.27307    -0.21505
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.96 kB
  Total+kin.     4.867       4.829       5.178       0.366       0.123      -0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81842380 eV

  energy  without entropy=     -461.55889183  energy(sigma->0) =     -461.68865782
 
 d Force = 0.2139683E-01[ 0.124E-02, 0.416E-01]  d Energy = 0.2140301E-01-0.618E-05
 d Force = 0.2224495E-01[-0.191E-01, 0.635E-01]  d Ewald  = 0.2224570E-01-0.747E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.818424  see above
  kinetic energy EKIN   =        10.928018
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.53 K)
  nose potential ES     =       -10.530414
  nose kinetic   EPS    =         0.075787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345033 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5568
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        804.69        795.00

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    6.0550: real time    6.4208


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5977: real time    1.5979
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7742: real time    1.8134

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1619373E-01  (-0.1190230E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0607137 magnetization 

  free energy =  -0.461834617485E+03  energy without entropy=  -0.461575049417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1208495E-04  (-0.1208981E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924

  free energy =  -0.461834629570E+03  energy without entropy=  -0.461575064819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9604: real time    0.9606
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0858: real time    1.1054

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1400526E-06  (-0.2022570E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606776 magnetization 

  free energy =  -0.461834629710E+03  energy without entropy=  -0.461575062978E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0627
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.88738  -628.89911  -627.49966     1.57532     0.74886    -0.67044
  Hartree     4.76527     5.07665     4.74105    -0.28093    -0.08111    -0.20265
  E(xc)    -439.50018  -439.57309  -439.54797    -0.00710    -0.02348     0.00787
  Local      22.38348    22.01008    23.02636     0.37376    -0.30590     0.42022
  n-local   377.27456   377.27456   377.27456     0.00000     0.00000     0.00000
  augment    17.14486    17.14486    17.14486     0.00000     0.00000     0.00000
  Kinetic   618.72246   622.88327   622.48671     0.07708     0.45013    -0.27417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.99158     8.00575     9.71443     1.73812     0.78849    -0.71917
  in kB       2.50935     2.51380     3.05033     0.54577     0.24759    -0.22582
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      5.00 kB
  Total+kin.     4.942       4.872       5.199       0.345       0.098      -0.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83462971 eV

  energy  without entropy=     -461.57506298  energy(sigma->0) =     -461.70484634
 
 d Force = 0.1619119E-01[-0.442E-02, 0.368E-01]  d Energy = 0.1620591E-01-0.147E-04
 d Force = 0.1417732E-01[-0.281E-01, 0.564E-01]  d Ewald  = 0.1417679E-01 0.538E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.834630  see above
  kinetic energy EKIN   =        11.141824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.17 K)
  nose potential ES     =       -10.704599
  nose kinetic   EPS    =         0.051079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346326 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5623
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        804.26        795.66

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time    6.0910: real time    6.4715


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1215
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5896: real time    1.5899
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7662: real time    1.8076

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1000855E-01  (-0.1221265E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0606895 magnetization 

  free energy =  -0.461844638117E+03  energy without entropy=  -0.461584989819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1111: real time    1.1113
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2989: real time    1.3185

 eigenvalue-minimisations  :   580
 total energy-change (2. order) :-0.1073304E-04  (-0.1070528E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0606568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174

  free energy =  -0.461844648850E+03  energy without entropy=  -0.461584997611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0414: real time    1.0416
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1678: real time    1.1873

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8928237E-07  (-0.2123656E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0606568 magnetization 

  free energy =  -0.461844648940E+03  energy without entropy=  -0.461585001414E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89873  -628.82026  -627.57120     1.52201     0.61463    -0.61228
  Hartree     4.71215     5.09417     4.78772    -0.28349    -0.12673    -0.15709
  E(xc)    -439.50010  -439.56801  -439.54782    -0.00641    -0.02304     0.00761
  Local      22.49595    21.97555    22.93285     0.40623    -0.18786     0.30269
  n-local   377.27469   377.27469   377.27469     0.00000     0.00000     0.00000
  augment    17.14474    17.14474    17.14474     0.00000     0.00000     0.00000
  Kinetic   618.75255   622.82158   622.50746     0.07526     0.42718    -0.29637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06975     8.01097     9.61695     1.71360     0.70418    -0.75545
  in kB       2.53390     2.51544     3.01972     0.53807     0.22111    -0.23721
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.04 kB
  Total+kin.     5.007       4.908       5.214       0.325       0.075      -0.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.84464894 eV

  energy  without entropy=     -461.58500141  energy(sigma->0) =     -461.71482518
 
 d Force = 0.9987539E-02[-0.110E-01, 0.310E-01]  d Energy = 0.1001923E-01-0.317E-04
 d Force = 0.4044575E-02[-0.390E-01, 0.471E-01]  d Ewald  = 0.4043460E-02 0.111E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.844649  see above
  kinetic energy EKIN   =        11.310566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.41 K)
  nose potential ES     =       -10.842133
  nose kinetic   EPS    =         0.028853
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347363 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5664
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        805.27        796.56

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time    6.2176: real time    6.5914


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5759: real time    1.5761
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7529: real time    1.7929

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2975461E-02  (-0.1228983E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606831 magnetization 

  free energy =  -0.461847624311E+03  energy without entropy=  -0.461587835624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0586: real time    1.0588
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2711

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1256417E-04  (-0.1251379E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.461847636876E+03  energy without entropy=  -0.461587854064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1076
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9778: real time    0.9780
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1003: real time    1.1147

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.9590622E-07  (-0.2377453E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606663 magnetization 

  free energy =  -0.461847636971E+03  energy without entropy=  -0.461587849959E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3347: real time    0.3352
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2940: real time    0.2945
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.91004  -628.73857  -627.63391     1.46631     0.47898    -0.55327
  Hartree     4.66182     5.10912     4.83825    -0.28723    -0.17163    -0.11107
  E(xc)    -439.50088  -439.56571  -439.54900    -0.00560    -0.02248     0.00742
  Local      22.60144    21.94452    22.82642     0.44326    -0.07025     0.18378
  n-local   377.29260   377.29260   377.29260     0.00000     0.00000     0.00000
  augment    17.14485    17.14485    17.14485     0.00000     0.00000     0.00000
  Kinetic   618.78888   622.76293   622.53097     0.07141     0.40339    -0.32028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16717     8.03825     9.53869     1.68814     0.61801    -0.79341
  in kB       2.56449     2.52401     2.99514     0.53008     0.19405    -0.24913
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.38 kB
  total pressure  =      5.08 kB
  Total+kin.     5.067       4.941       5.227       0.304       0.052      -0.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.84763697 eV

  energy  without entropy=     -461.58784996  energy(sigma->0) =     -461.71774347
 
 d Force = 0.2981133E-02[-0.183E-01, 0.243E-01]  d Energy = 0.2988032E-02-0.690E-05
 d Force =-0.7677310E-02[-0.513E-01, 0.360E-01]  d Ewald  =-0.7679664E-02 0.235E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.847637  see above
  kinetic energy EKIN   =        11.426645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  355.02 K)
  nose potential ES     =       -10.938858
  nose kinetic   EPS    =         0.011797
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348053 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5537
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.53 KBytes
  max/ min on nodes  :        804.77        796.99

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time    6.0796: real time    6.4464


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5746: real time    1.5747
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7532: real time    1.7895

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4513101E-02  (-0.1186974E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0607278 magnetization 

  free energy =  -0.461843123774E+03  energy without entropy=  -0.461583136407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1114
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0476: real time    1.0484
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2375: real time    1.2549

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1021637E-04  (-0.1020577E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0607139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840

  free energy =  -0.461843133991E+03  energy without entropy=  -0.461583143468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9624: real time    0.9625
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0853: real time    1.1041

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9261703E-07  (-0.1867205E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0607139 magnetization 

  free energy =  -0.461843134083E+03  energy without entropy=  -0.461583147133E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0683
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.92086  -628.65473  -627.68652     1.40849     0.34339    -0.49408
  Hartree     4.61244     5.12376     4.89420    -0.29194    -0.21520    -0.06490
  E(xc)    -439.50223  -439.56592  -439.55223    -0.00467    -0.02182     0.00735
  Local      22.70108    21.91448    22.70522     0.48365     0.04567     0.06448
  n-local   377.30452   377.30452   377.30452     0.00000     0.00000     0.00000
  augment    17.14524    17.14524    17.14524     0.00000     0.00000     0.00000
  Kinetic   618.83130   622.70807   622.55782     0.06551     0.37915    -0.34534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.25999     8.06392     9.45676     1.66103     0.53120    -0.83248
  in kB       2.59363     2.53207     2.96942     0.52156     0.16680    -0.26140
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.40 kB
  total pressure  =      5.10 kB
  Total+kin.     5.112       4.962       5.228       0.285       0.031      -0.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.84313408 eV

  energy  without entropy=     -461.58314713  energy(sigma->0) =     -461.71314061
 
 d Force =-0.4523938E-02[-0.260E-01, 0.169E-01]  d Energy =-0.4502888E-02-0.211E-04
 d Force =-0.2040367E-01[-0.644E-01, 0.236E-01]  d Ewald  =-0.2040710E-01 0.343E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.843134  see above
  kinetic energy EKIN   =        11.484689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.82 K)
  nose potential ES     =       -10.991913
  nose kinetic   EPS    =         0.001957
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348401 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.5635
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        804.77        797.42

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time    6.0716: real time    6.4362


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5105: real time    1.5114
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6875: real time    1.7278

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1212840E-01  (-0.1092680E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608151 magnetization 

  free energy =  -0.461831005594E+03  energy without entropy=  -0.461570748107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1116
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2667

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7156855E-05  (-0.7132333E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709

  free energy =  -0.461831012751E+03  energy without entropy=  -0.461570759083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9823: real time    0.9825
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1051: real time    1.1213

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3979676E-07  (-0.1402109E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608051 magnetization 

  free energy =  -0.461831012791E+03  energy without entropy=  -0.461570755413E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.93098  -628.56959  -627.72803     1.34883     0.20937    -0.43542
  Hartree     4.56675     5.13583     4.95343    -0.29702    -0.25697    -0.01893
  E(xc)    -439.50388  -439.56785  -439.55803    -0.00366    -0.02110     0.00742
  Local      22.79145    21.88785    22.57166     0.52551     0.15862    -0.05408
  n-local   377.32030   377.32030   377.32030     0.00000     0.00000     0.00000
  augment    17.14597    17.14597    17.14597     0.00000     0.00000     0.00000
  Kinetic   618.87967   622.65731   622.58807     0.05779     0.35497    -0.37133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35779     8.09833     9.38188     1.63145     0.44489    -0.87233
  in kB       2.62434     2.54287     2.94591     0.51228     0.13970    -0.27391
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.41 kB
  total pressure  =      5.11 kB
  Total+kin.     5.145       4.973       5.220       0.266       0.011      -0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83101279 eV

  energy  without entropy=     -461.57075541  energy(sigma->0) =     -461.70088410
 
 d Force =-0.1212252E-01[-0.335E-01, 0.930E-02]  d Energy =-0.1212129E-01-0.123E-05
 d Force =-0.3349875E-01[-0.776E-01, 0.106E-01]  d Ewald  =-0.3350322E-01 0.448E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.831013  see above
  kinetic energy EKIN   =        11.482077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.74 K)
  nose potential ES     =       -10.999867
  nose kinetic   EPS    =         0.000446
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348357 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5754
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        804.84        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    6.0342: real time    6.4121


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5393: real time    1.5395
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7162: real time    1.7557

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1943069E-01  (-0.1079986E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0609367 magnetization 

  free energy =  -0.461811582057E+03  energy without entropy=  -0.461550986945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2776

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7565479E-05  (-0.7540176E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0609309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  0.6447

  free energy =  -0.461811589622E+03  energy without entropy=  -0.461550988564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9390: real time    0.9391
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0526: real time    1.0830

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2313936E-07  (-0.1653919E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0609309 magnetization 

  free energy =  -0.461811589645E+03  energy without entropy=  -0.461550992902E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3334: real time    0.3335
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.94037  -628.48418  -627.75773     1.28764     0.07845    -0.37796
  Hartree     4.52271     5.14739     5.01750    -0.30227    -0.29646     0.02663
  E(xc)    -439.50575  -439.57069  -439.56642    -0.00261    -0.02037     0.00761
  Local      22.87444    21.86256    22.42451     0.56762     0.26734    -0.17099
  n-local   377.34218   377.34218   377.34218     0.00000     0.00000     0.00000
  augment    17.14698    17.14698    17.14698     0.00000     0.00000     0.00000
  Kinetic   618.93362   622.61060   622.62160     0.04848     0.33131    -0.39777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46232     8.14335     9.31713     1.59886     0.36027    -0.91249
  in kB       2.65717     2.55701     2.92557     0.50204     0.11312    -0.28652
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.40 kB
  total pressure  =      5.11 kB
  Total+kin.     5.165       4.974       5.203       0.247      -0.007      -0.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81158965 eV

  energy  without entropy=     -461.55099290  energy(sigma->0) =     -461.68129127
 
 d Force =-0.1942761E-01[-0.407E-01, 0.183E-02]  d Energy =-0.1942315E-01-0.446E-05
 d Force =-0.4632048E-01[-0.902E-01,-0.240E-02]  d Ewald  =-0.4632551E-01 0.503E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.811590  see above
  kinetic energy EKIN   =        11.419150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.79 K)
  nose potential ES     =       -10.962786
  nose kinetic   EPS    =         0.007278
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347947 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5424
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        805.08        796.91

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time    6.0241: real time    6.3686


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5595: real time    1.5602
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0609: real time    0.0616
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7365: real time    1.7763

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2606146E-01  (-0.1119054E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610768 magnetization 

  free energy =  -0.461785528163E+03  energy without entropy=  -0.461524519825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0578: real time    1.0582
       DOS:  cpu time    0.0024: real time    0.4822
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.7438

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1068538E-04  (-0.1068077E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.461785538849E+03  energy without entropy=  -0.461524535900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1122
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9289: real time    0.9291
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0526: real time    1.0694

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8824463E-07  (-0.1912449E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610785 magnetization 

  free energy =  -0.461785538937E+03  energy without entropy=  -0.461524531612E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.94924  -628.39958  -627.77523     1.22527    -0.04790    -0.32239
  Hartree     4.48277     5.15660     5.08409    -0.30728    -0.33323     0.07150
  E(xc)    -439.50804  -439.57396  -439.57669    -0.00159    -0.01964     0.00789
  Local      22.94755    21.84086    22.26690     0.60823     0.37065    -0.28524
  n-local   377.37135   377.37135   377.37135     0.00000     0.00000     0.00000
  augment    17.14815    17.14815    17.14815     0.00000     0.00000     0.00000
  Kinetic   618.99272   622.56757   622.65781     0.03796     0.30850    -0.42442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.57377     8.19950     9.26489     1.56259     0.27838    -0.95266
  in kB       2.69216     2.57464     2.90917     0.49065     0.08741    -0.29914
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.38 kB
  total pressure  =      5.11 kB
  Total+kin.     5.174       4.967       5.180       0.229      -0.023      -0.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78553894 eV

  energy  without entropy=     -461.52453161  energy(sigma->0) =     -461.65503527
 
 d Force =-0.2607550E-01[-0.470E-01,-0.511E-02]  d Energy =-0.2605071E-01-0.248E-04
 d Force =-0.5823084E-01[-0.102E+00,-0.147E-01]  d Ewald  =-0.5823631E-01 0.547E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.785539  see above
  kinetic energy EKIN   =        11.299167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.06 K)
  nose potential ES     =       -10.882220
  nose kinetic   EPS    =         0.021382
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347210 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5793
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        804.18        797.11

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    6.0297: real time    6.8965


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5501: real time    1.5503
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7273: real time    1.7693

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3186966E-01  (-0.1146214E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0612385 magnetization 

  free energy =  -0.461753669191E+03  energy without entropy=  -0.461492188142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8526266E-05  (-0.8486799E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0612490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6035
  0.6035

  free energy =  -0.461753677717E+03  energy without entropy=  -0.461492191111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1103
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9067: real time    0.9071
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0313: real time    1.0477

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2608749E-07  (-0.1757440E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0612490 magnetization 

  free energy =  -0.461753677743E+03  energy without entropy=  -0.461492195083E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.95797  -628.31698  -627.78045     1.16210    -0.16829    -0.26929
  Hartree     4.44469     5.16511     5.15437    -0.31178    -0.36686     0.11533
  E(xc)    -439.51115  -439.57762  -439.58762    -0.00062    -0.01893     0.00821
  Local      23.01352    21.82143    22.09836     0.64602     0.46739    -0.39588
  n-local   377.39996   377.39996   377.39996     0.00000     0.00000     0.00000
  augment    17.14952    17.14952    17.14952     0.00000     0.00000     0.00000
  Kinetic   619.05624   622.52794   622.69621     0.02650     0.28686    -0.45072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68333     8.25787     9.21887     1.52221     0.20017    -0.99234
  in kB       2.72656     2.59297     2.89472     0.47797     0.06285    -0.31159
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.09 kB
  Total+kin.     5.169       4.950       5.147       0.212      -0.037      -0.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75367774 eV

  energy  without entropy=     -461.49219508  energy(sigma->0) =     -461.62293641
 
 d Force =-0.3187143E-01[-0.525E-01,-0.112E-01]  d Energy =-0.3186119E-01-0.102E-04
 d Force =-0.6864894E-01[-0.112E+00,-0.257E-01]  d Ewald  =-0.6865476E-01 0.582E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.753678  see above
  kinetic energy EKIN   =        11.127881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.74 K)
  nose potential ES     =       -10.761125
  nose kinetic   EPS    =         0.040770
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346151 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3760: real time    0.5446
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.27 KBytes
  max/ min on nodes  :        804.10        797.81

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time    5.9887: real time    6.3670


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1244
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5651: real time    1.5657
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7422: real time    1.7861

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3652808E-01  (-0.1253748E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0614139 magnetization 

  free energy =  -0.461717149640E+03  energy without entropy=  -0.461455130479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0559: real time    1.0561
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2450: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9897582E-05  (-0.9873370E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0614315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6508
  0.6508

  free energy =  -0.461717159538E+03  energy without entropy=  -0.461455143947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1858: real time    1.2017

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6609571E-07  (-0.2009867E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0614315 magnetization 

  free energy =  -0.461717159604E+03  energy without entropy=  -0.461455139813E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2259: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.96709  -628.23758  -627.77364     1.09849    -0.28148    -0.21920
  Hartree     4.41069     5.17113     5.22559    -0.31529    -0.39706     0.15799
  E(xc)    -439.51568  -439.58194  -439.59786     0.00029    -0.01822     0.00852
  Local      23.07071    21.80666    21.92285     0.67929     0.55657    -0.50217
  n-local   377.43679   377.43679   377.43679     0.00000     0.00000     0.00000
  augment    17.15100    17.15100    17.15100     0.00000     0.00000     0.00000
  Kinetic   619.12344   622.49117   622.73587     0.01459     0.26663    -0.47642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79836     8.32575     9.18911     1.47737     0.12644    -1.03127
  in kB       2.76268     2.61428     2.88537     0.46389     0.03970    -0.32382
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      5.06 kB
  Total+kin.     5.156       4.926       5.111       0.195      -0.050      -0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71715960 eV

  energy  without entropy=     -461.45513981  energy(sigma->0) =     -461.58614971
 
 d Force =-0.3654037E-01[-0.567E-01,-0.164E-01]  d Energy =-0.3651814E-01-0.222E-04
 d Force =-0.7708738E-01[-0.119E+00,-0.350E-01]  d Ewald  =-0.7709335E-01 0.598E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.717160  see above
  kinetic energy EKIN   =        10.913189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.07 K)
  nose potential ES     =       -10.603724
  nose kinetic   EPS    =         0.062847
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344847 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3747: real time    0.5726
    FEWALD:  cpu time    0.0228: real time    0.0232

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.59        797.93

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time    6.1650: real time    6.6259


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5800: real time    1.5803
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0612: real time    0.0619
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.7971

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3990526E-01  (-0.1304521E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0615927 magnetization 

  free energy =  -0.461677254278E+03  energy without entropy=  -0.461414651854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1172
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0583: real time    1.0586
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2701

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1060791E-04  (-0.1059916E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  0.6664

  free energy =  -0.461677264886E+03  energy without entropy=  -0.461414655876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9609: real time    0.9613
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0870: real time    1.1016

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7880180E-07  (-0.1932620E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616179 magnetization 

  free energy =  -0.461677264965E+03  energy without entropy=  -0.461414659819E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.97725  -628.16255  -627.75534     1.03486    -0.38636    -0.17254
  Hartree     4.37828     5.17616     5.29914    -0.31766    -0.42347     0.19921
  E(xc)    -439.52211  -439.58710  -439.60641     0.00118    -0.01747     0.00876
  Local      23.12259    21.79549    21.74018     0.70706     0.63716    -0.60341
  n-local   377.47501   377.47501   377.47501     0.00000     0.00000     0.00000
  augment    17.15251    17.15251    17.15251     0.00000     0.00000     0.00000
  Kinetic   619.19335   622.45675   622.77564     0.00256     0.24809    -0.50108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91089     8.39477     9.16923     1.42800     0.05795    -1.06906
  in kB       2.79801     2.63595     2.87914     0.44839     0.01820    -0.33568
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.03 kB
  Total+kin.     5.132       4.894       5.070       0.179      -0.061      -0.431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67726496 eV

  energy  without entropy=     -461.41465982  energy(sigma->0) =     -461.54596239
 
 d Force =-0.3989001E-01[-0.596E-01,-0.202E-01]  d Energy =-0.3989464E-01 0.463E-05
 d Force =-0.8316564E-01[-0.124E+00,-0.420E-01]  d Ewald  =-0.8317150E-01 0.586E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.677265  see above
  kinetic energy EKIN   =        10.664474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.34 K)
  nose potential ES     =       -10.415309
  nose kinetic   EPS    =         0.084779
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343321 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.5562
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        803.95        798.16

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.0917: real time    6.4510


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5845: real time    1.5848
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7612: real time    1.8038

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4195393E-01  (-0.1173198E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617773 magnetization 

  free energy =  -0.461635310956E+03  energy without entropy=  -0.461372080215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1121: real time    0.1322
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0686: real time    1.0688
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2749: real time    1.2971

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9133948E-05  (-0.9136912E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0618083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054

  free energy =  -0.461635320089E+03  energy without entropy=  -0.461372090986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1265
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9446: real time    0.9448
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0703: real time    1.0993

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7300514E-07  (-0.1601742E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0618083 magnetization 

  free energy =  -0.461635320162E+03  energy without entropy=  -0.461372088218E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3259: real time    0.7600
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2964: real time    0.2967
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.98917  -628.09302  -627.72630     0.97159    -0.48200    -0.12964
  Hartree     4.34976     5.17827     5.37191    -0.31848    -0.44588     0.23885
  E(xc)    -439.53060  -439.59298  -439.61276     0.00203    -0.01665     0.00893
  Local      23.16767    21.79041    21.55520     0.72793     0.70836    -0.69909
  n-local   377.51267   377.51267   377.51267     0.00000     0.00000     0.00000
  augment    17.15402    17.15402    17.15402     0.00000     0.00000     0.00000
  Kinetic   619.26562   622.42413   622.81384    -0.00900     0.23135    -0.52467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01848     8.46200     9.15708     1.37407    -0.00481    -1.10561
  in kB       2.83180     2.65706     2.87532     0.43146    -0.00151    -0.34716
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.99 kB
  Total+kin.     5.100       4.856       5.025       0.164      -0.070      -0.437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63532016 eV

  energy  without entropy=     -461.37208822  energy(sigma->0) =     -461.50370419
 
 d Force =-0.4194819E-01[-0.611E-01,-0.228E-01]  d Energy =-0.4194480E-01-0.339E-05
 d Force =-0.8663698E-01[-0.127E+00,-0.466E-01]  d Ewald  =-0.8664231E-01 0.532E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.1958


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.635320  see above
  kinetic energy EKIN   =        10.391786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.87 K)
  nose potential ES     =       -10.202012
  nose kinetic   EPS    =         0.103883
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341663 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3756: real time    0.5771
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        803.44        797.81

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    6.0743: real time    6.9127


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1246
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5859: real time    1.5863
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7626: real time    1.8069

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4256160E-01  (-0.1111479E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619656 magnetization 

  free energy =  -0.461592758493E+03  energy without entropy=  -0.461328875418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0812: real time    1.0814
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2732: real time    1.2925

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8693320E-05  (-0.8673374E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6304
  0.6304

  free energy =  -0.461592767187E+03  energy without entropy=  -0.461328878015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0462: real time    1.0466
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1714: real time    1.1885

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3675314E-07  (-0.1816251E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619979 magnetization 

  free energy =  -0.461592767224E+03  energy without entropy=  -0.461328881250E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.00361  -628.03001  -627.68751     0.90909    -0.56765    -0.09075
  Hartree     4.32203     5.17930     5.44562    -0.31766    -0.46401     0.27688
  E(xc)    -439.54089  -439.59917  -439.61704     0.00279    -0.01573     0.00905
  Local      23.21022    21.78985    21.36783     0.74131     0.76945    -0.78895
  n-local   377.54860   377.54860   377.54860     0.00000     0.00000     0.00000
  augment    17.15550    17.15550    17.15550     0.00000     0.00000     0.00000
  Kinetic   619.33959   622.39291   622.84869    -0.01984     0.21653    -0.54687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.11994     8.52549     9.15020     1.31568    -0.06141    -1.14065
  in kB       2.86366     2.67700     2.87316     0.41312    -0.01928    -0.35816
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.95 kB
  Total+kin.     5.063       4.814       4.978       0.149      -0.078      -0.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59276722 eV

  energy  without entropy=     -461.32888125  energy(sigma->0) =     -461.46082424
 
 d Force =-0.4256180E-01[-0.611E-01,-0.240E-01]  d Energy =-0.4255294E-01-0.886E-05
 d Force =-0.8736507E-01[-0.126E+00,-0.484E-01]  d Ewald  =-0.8736995E-01 0.487E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2177


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.592767  see above
  kinetic energy EKIN   =        10.105437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.97 K)
  nose potential ES     =        -9.970557
  nose kinetic   EPS    =         0.117955
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339933 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5833
    FEWALD:  cpu time    0.0236: real time    0.0245

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        804.61        797.23

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time    6.2001: real time    6.6063


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5870: real time    1.5874
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7637: real time    1.8054

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4172859E-01  (-0.1109679E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621438 magnetization 

  free energy =  -0.461551038596E+03  energy without entropy=  -0.461286479505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0586: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2471: real time    1.2661

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8999407E-05  (-0.8983871E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.461551047596E+03  energy without entropy=  -0.461286491395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1083
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9953: real time    0.9960
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1195: real time    1.1341

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5459378E-07  (-0.1727102E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621813 magnetization 

  free energy =  -0.461551047650E+03  energy without entropy=  -0.461286488439E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02129  -627.97443  -627.64007     0.84772    -0.64273    -0.05600
  Hartree     4.29742     5.17732     5.51693    -0.31488    -0.47787     0.31324
  E(xc)    -439.55228  -439.60510  -439.61976     0.00340    -0.01477     0.00915
  Local      23.24867    21.79614    21.18354     0.74611     0.82007    -0.87272
  n-local   377.58625   377.58625   377.58625     0.00000     0.00000     0.00000
  augment    17.15693    17.15693    17.15693     0.00000     0.00000     0.00000
  Kinetic   619.41504   622.36268   622.87805    -0.02948     0.20356    -0.56776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.21925     8.58830     9.15037     1.25287    -0.11174    -1.17409
  in kB       2.89484     2.69672     2.87321     0.39340    -0.03509    -0.36866
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.91 kB
  Total+kin.     5.022       4.769       4.932       0.134      -0.084      -0.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55104765 eV

  energy  without entropy=     -461.28648844  energy(sigma->0) =     -461.41876804
 
 d Force =-0.4172629E-01[-0.597E-01,-0.237E-01]  d Energy =-0.4171957E-01-0.671E-05
 d Force =-0.8534450E-01[-0.123E+00,-0.475E-01]  d Ewald  =-0.8534876E-01 0.426E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.551048  see above
  kinetic energy EKIN   =         9.815370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.96 K)
  nose potential ES     =        -9.728009
  nose kinetic   EPS    =         0.125509
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338178 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5578
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        804.30        797.89

    ORTHCH:  cpu time    0.1013: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.988
     LOOP+:  cpu time    6.1192: real time    6.4855


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1229
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6081: real time    1.6086
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7857: real time    1.8279

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3951407E-01  (-0.1005407E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623159 magnetization 

  free energy =  -0.461511533525E+03  energy without entropy=  -0.461246297058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2443: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1074467E-04  (-0.1072054E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6375
  0.6375

  free energy =  -0.461511544270E+03  energy without entropy=  -0.461246303199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9725: real time    0.9727
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0988: real time    1.1138

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6721575E-07  (-0.1899560E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623504 magnetization 

  free energy =  -0.461511544337E+03  energy without entropy=  -0.461246305944E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.04287  -627.92704  -627.58520     0.78786    -0.70684    -0.02542
  Hartree     4.27292     5.17394     5.58756    -0.31005    -0.48743     0.34785
  E(xc)    -439.56384  -439.61028  -439.62166     0.00383    -0.01384     0.00928
  Local      23.28715    21.80780    21.00235     0.74199     0.85996    -0.95032
  n-local   377.61861   377.61861   377.61861     0.00000     0.00000     0.00000
  augment    17.15825    17.15825    17.15825     0.00000     0.00000     0.00000
  Kinetic   619.49131   622.33312   622.89998    -0.03786     0.19257    -0.58707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31003     8.64290     9.14839     1.18578    -0.15558    -1.20567
  in kB       2.92334     2.71387     2.87259     0.37233    -0.04885    -0.37858
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.86 kB
  Total+kin.     4.979       4.723       4.884       0.119      -0.088      -0.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51154434 eV

  energy  without entropy=     -461.24630594  energy(sigma->0) =     -461.37892514
 
 d Force =-0.3952308E-01[-0.569E-01,-0.221E-01]  d Energy =-0.3950331E-01-0.198E-04
 d Force =-0.8066529E-01[-0.117E+00,-0.440E-01]  d Ewald  =-0.8066922E-01 0.393E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.511544  see above
  kinetic energy EKIN   =         9.530705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.11 K)
  nose potential ES     =        -9.481522
  nose kinetic   EPS    =         0.125901
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336461 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3785: real time    0.5498
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        803.63        797.89

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.987
     LOOP+:  cpu time    6.1254: real time    6.4754


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6075: real time    1.6079
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7843: real time    1.8234

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3606638E-01  (-0.9132169E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624700 magnetization 

  free energy =  -0.461475477895E+03  energy without entropy=  -0.461209561965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0608: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1215495E-04  (-0.1214590E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7000
  0.7000

  free energy =  -0.461475490050E+03  energy without entropy=  -0.461209575479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9552: real time    0.9556
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0710: real time    1.0973

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.9733549E-07  (-0.1970350E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625031 magnetization 

  free energy =  -0.461475490147E+03  energy without entropy=  -0.461209573846E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.06896  -627.88849  -627.52415     0.72985    -0.75970     0.00103
  Hartree     4.25080     5.16731     5.65432    -0.30307    -0.49260     0.38076
  E(xc)    -439.57458  -439.61440  -439.62327     0.00407    -0.01302     0.00948
  Local      23.32415    21.82702    20.82931     0.72849     0.88880    -1.02171
  n-local   377.64337   377.64337   377.64337     0.00000     0.00000     0.00000
  augment    17.15943    17.15943    17.15943     0.00000     0.00000     0.00000
  Kinetic   619.56814   622.30397   622.91246    -0.04464     0.18338    -0.60489
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39086     8.68672     9.13997     1.11470    -0.19314    -1.23533
  in kB       2.94873     2.72762     2.86995     0.35001    -0.06065    -0.38789
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.82 kB
  Total+kin.     4.935       4.676       4.836       0.104      -0.092      -0.458


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47549015 eV

  energy  without entropy=     -461.20957385  energy(sigma->0) =     -461.34253200
 
 d Force =-0.3605581E-01[-0.529E-01,-0.192E-01]  d Energy =-0.3605419E-01-0.162E-05
 d Force =-0.7350692E-01[-0.109E+00,-0.379E-01]  d Ewald  =-0.7351016E-01 0.324E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.475490  see above
  kinetic energy EKIN   =         9.259484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.69 K)
  nose potential ES     =        -9.238122
  nose kinetic   EPS    =         0.119332
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334796 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5593
    FEWALD:  cpu time    0.0240: real time    0.0248

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        803.16        797.77

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.987
     LOOP+:  cpu time    6.0999: real time    6.4790


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5504: real time    1.5506
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7271: real time    1.7673

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3147494E-01  (-0.9457245E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625952 magnetization 

  free energy =  -0.461444015107E+03  energy without entropy=  -0.461177435006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0708: real time    1.0712
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2536: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1345111E-04  (-0.1346848E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271

  free energy =  -0.461444028558E+03  energy without entropy=  -0.461177446853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.9502: real time    0.9504
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0780: real time    1.0956

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1178109E-06  (-0.2024469E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626268 magnetization 

  free energy =  -0.461444028676E+03  energy without entropy=  -0.461177448074E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.10001  -627.85926  -627.45821     0.67400    -0.80115     0.02347
  Hartree     4.22762     5.15936     5.71968    -0.29401    -0.49330     0.41201
  E(xc)    -439.58358  -439.61731  -439.62487     0.00418    -0.01236     0.00976
  Local      23.36414    21.85192    20.66328     0.70574     0.90631    -1.08710
  n-local   377.66932   377.66932   377.66932     0.00000     0.00000     0.00000
  augment    17.16039    17.16039    17.16039     0.00000     0.00000     0.00000
  Kinetic   619.64471   622.27495   622.91434    -0.05004     0.17615    -0.62095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.47111     8.72788     9.13244     1.03987    -0.22435    -1.26281
  in kB       2.97392     2.74055     2.86758     0.32652    -0.07045    -0.39652
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.77 kB
  Total+kin.     4.894       4.632       4.792       0.089      -0.094      -0.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44402868 eV

  energy  without entropy=     -461.17744807  energy(sigma->0) =     -461.31073837
 
 d Force =-0.3148794E-01[-0.479E-01,-0.151E-01]  d Energy =-0.3146147E-01-0.265E-04
 d Force =-0.6411393E-01[-0.987E-01,-0.295E-01]  d Ewald  =-0.6411641E-01 0.248E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.444029  see above
  kinetic energy EKIN   =         9.008508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.89 K)
  nose potential ES     =        -9.004502
  nose kinetic   EPS    =         0.106759
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333264 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3802: real time    0.5738
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        802.93        797.62

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.987
     LOOP+:  cpu time    6.0456: real time    6.4323


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5514: real time    1.5517
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7282: real time    1.7661

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2602008E-01  (-0.8295624E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626926 magnetization 

  free energy =  -0.461418008473E+03  energy without entropy=  -0.461150784753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0620: real time    1.0623
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6328952E-05  (-0.6306473E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.461418014802E+03  energy without entropy=  -0.461150792768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8658: real time    0.8660
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9917: real time    1.0077

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1390163E-07  (-0.1247030E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627246 magnetization 

  free energy =  -0.461418014816E+03  energy without entropy=  -0.461150791285E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.13636  -627.83970  -627.38863     0.62061    -0.83117     0.04208
  Hartree     4.20634     5.14794     5.77969    -0.28268    -0.48976     0.44156
  E(xc)    -439.59014  -439.61895  -439.62631     0.00416    -0.01187     0.01014
  Local      23.40476    21.88496    20.50964     0.67339     0.91271    -1.14648
  n-local   377.68260   377.68260   377.68260     0.00000     0.00000     0.00000
  augment    17.16117    17.16117    17.16117     0.00000     0.00000     0.00000
  Kinetic   619.72061   622.24574   622.90434    -0.05383     0.17076    -0.63546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53749     8.75228     9.11102     0.96164    -0.24932    -1.28816
  in kB       2.99477     2.74821     2.86085     0.30195    -0.07829    -0.40448
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.73 kB
  Total+kin.     4.854       4.587       4.748       0.073      -0.095      -0.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41801482 eV

  energy  without entropy=     -461.15079128  energy(sigma->0) =     -461.28440305
 
 d Force =-0.2602622E-01[-0.420E-01,-0.100E-01]  d Energy =-0.2601386E-01-0.124E-04
 d Force =-0.5278727E-01[-0.865E-01,-0.191E-01]  d Ewald  =-0.5278944E-01 0.217E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1908


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.418015  see above
  kinetic energy EKIN   =         8.783290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.89 K)
  nose potential ES     =        -8.786857
  nose kinetic   EPS    =         0.089722
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331860 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5218
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.89        797.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
     LOOP+:  cpu time    5.9560: real time    6.2536


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5863: real time    1.5868
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7629: real time    1.7984

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1981862E-01  (-0.9871334E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627661 magnetization 

  free energy =  -0.461398196177E+03  energy without entropy=  -0.461130362115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8277037E-05  (-0.8249320E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104

  free energy =  -0.461398204454E+03  energy without entropy=  -0.461130370400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1067
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9180: real time    0.9182
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0392: real time    1.0533

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2711249E-07  (-0.1432461E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627912 magnetization 

  free energy =  -0.461398204482E+03  energy without entropy=  -0.461130370396E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2960
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.17822  -627.83000  -627.31660     0.56995    -0.84978     0.05708
  Hartree     4.18329     5.13516     5.83723    -0.26908    -0.48208     0.46945
  E(xc)    -439.59378  -439.61926  -439.62720     0.00399    -0.01151     0.01059
  Local      23.45071    21.92393    20.36622     0.63166     0.90792    -1.20016
  n-local   377.69133   377.69133   377.69133     0.00000     0.00000     0.00000
  augment    17.16169    17.16169    17.16169     0.00000     0.00000     0.00000
  Kinetic   619.79488   622.21607   622.88212    -0.05637     0.16762    -0.64819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.59841     8.76743     9.08331     0.88016    -0.26783    -1.31123
  in kB       3.01390     2.75297     2.85215     0.27637    -0.08410    -0.41172
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.69 kB
  Total+kin.     4.819       4.546       4.707       0.057      -0.095      -0.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39820448 eV

  energy  without entropy=     -461.13037040  energy(sigma->0) =     -461.26428744
 
 d Force =-0.1981157E-01[-0.354E-01,-0.424E-02]  d Energy =-0.1981033E-01-0.123E-05
 d Force =-0.3985798E-01[-0.728E-01,-0.690E-02]  d Ewald  =-0.3985931E-01 0.133E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.398204  see above
  kinetic energy EKIN   =         8.588197
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.83 K)
  nose potential ES     =        -8.590748
  nose kinetic   EPS    =         0.070138
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330618 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5633
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        802.50        797.38

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
     LOOP+:  cpu time    6.0349: real time    6.3903


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3547: real time    1.3551
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5316: real time    1.5707

 eigenvalue-minimisations  :   748
 total energy-change (2. order) : 0.1298568E-01  (-0.8877920E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0627971 magnetization 

  free energy =  -0.461385218774E+03  energy without entropy=  -0.461116814054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0821: real time    1.0823
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2711: real time    1.2890

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3618662E-05  (-0.3594551E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0628162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.7400

  free energy =  -0.461385222393E+03  energy without entropy=  -0.461116818000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.7688: real time    0.7691
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.8805: real time    0.9115

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.6222763E-08  (-0.7432941E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0628162 magnetization 

  free energy =  -0.461385222386E+03  energy without entropy=  -0.461116817833E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.22564  -627.83025  -627.24325     0.52226    -0.85708     0.06873
  Hartree     4.16147     5.11901     5.88865    -0.25321    -0.47012     0.49587
  E(xc)    -439.59429  -439.61820  -439.62702     0.00366    -0.01124     0.01111
  Local      23.49942    21.97098    20.23763     0.58073     0.89170    -1.24850
  n-local   377.69482   377.69482   377.69482     0.00000     0.00000     0.00000
  augment    17.16189    17.16189    17.16189     0.00000     0.00000     0.00000
  Kinetic   619.86668   622.18569   622.84726    -0.05768     0.16653    -0.65917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65284     8.77244     9.04847     0.79576    -0.28021    -1.33197
  in kB       3.03099     2.75454     2.84122     0.24987    -0.08799    -0.41824
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.66 kB
  Total+kin.     4.788       4.509       4.670       0.041      -0.093      -0.473


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38522239 eV

  energy  without entropy=     -461.11681783  energy(sigma->0) =     -461.25102011
 
 d Force =-0.1298930E-01[-0.283E-01, 0.229E-02]  d Energy =-0.1298210E-01-0.720E-05
 d Force =-0.2567981E-01[-0.580E-01, 0.666E-02]  d Ewald  =-0.2568044E-01 0.634E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.385222  see above
  kinetic energy EKIN   =         8.426559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.81 K)
  nose potential ES     =        -8.420989
  nose kinetic   EPS    =         0.050074
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329579 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3746: real time    0.5867
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        802.50        797.70

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    5.6963: real time    6.1410


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5408: real time    1.5410
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7178: real time    1.7587

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5766478E-02  (-0.1043814E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627749 magnetization 

  free energy =  -0.461379455915E+03  energy without entropy=  -0.461110529558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6403137E-05  (-0.6401568E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  0.7405

  free energy =  -0.461379462318E+03  energy without entropy=  -0.461110537706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1060
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9151: real time    0.9153
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0384: real time    1.0494

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3766127E-07  (-0.1079916E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627914 magnetization 

  free energy =  -0.461379462356E+03  energy without entropy=  -0.461110537283E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2941
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.27850  -627.84038  -627.16965     0.47775    -0.85324     0.07732
  Hartree     4.13750     5.10155     5.93699    -0.23523    -0.45415     0.52082
  E(xc)    -439.59174  -439.61568  -439.62534     0.00316    -0.01103     0.01164
  Local      23.55510    22.02375    20.12118     0.52113     0.86420    -1.29182
  n-local   377.69230   377.69230   377.69230     0.00000     0.00000     0.00000
  augment    17.16169    17.16169    17.16169     0.00000     0.00000     0.00000
  Kinetic   619.93454   622.15462   622.80010    -0.05824     0.16795    -0.66808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69940     8.76635     9.00577     0.70857    -0.28627    -1.35012
  in kB       3.04561     2.75263     2.82781     0.22249    -0.08989    -0.42394
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.63 kB
  Total+kin.     4.763       4.475       4.637       0.024      -0.091      -0.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37946236 eV

  energy  without entropy=     -461.11053728  energy(sigma->0) =     -461.24499982
 
 d Force =-0.5775456E-02[-0.208E-01, 0.928E-02]  d Energy =-0.5760031E-02-0.154E-04
 d Force =-0.1060930E-01[-0.425E-01, 0.213E-01]  d Ewald  =-0.1060971E-01 0.416E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.379462  see above
  kinetic energy EKIN   =         8.300730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.90 K)
  nose potential ES     =        -8.281574
  nose kinetic   EPS    =         0.031537
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328770 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3755: real time    0.5774
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        802.38        797.38

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
     LOOP+:  cpu time    5.9863: real time    6.3843


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5492: real time    1.5496
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7258: real time    1.7600

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1575395E-02  (-0.1055335E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627079 magnetization 

  free energy =  -0.461381037713E+03  energy without entropy=  -0.461111649517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1205: real time    0.1341
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1058: real time    1.1060
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0609: real time    0.0616
    MIXING:  cpu time    0.0045: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.3205: real time    1.3616

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.5300639E-05  (-0.5284256E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  0.7341

  free energy =  -0.461381043013E+03  energy without entropy=  -0.461111653711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1556
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9269: real time    0.9271
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0537: real time    1.0892

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2555453E-07  (-0.9439238E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627259 magnetization 

  free energy =  -0.461381043039E+03  energy without entropy=  -0.461111655050E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2957: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.33654  -627.86024  -627.09675     0.43664    -0.83842     0.08317
  Hartree     4.11455     5.08075     5.97857    -0.21518    -0.43432     0.54426
  E(xc)    -439.58642  -439.61160  -439.62182     0.00250    -0.01088     0.01218
  Local      23.61488    22.08425    20.02106     0.45321     0.82565    -1.33031
  n-local   377.67988   377.67988   377.67988     0.00000     0.00000     0.00000
  augment    17.16118    17.16118    17.16118     0.00000     0.00000     0.00000
  Kinetic   619.99759   622.12290   622.74120    -0.05815     0.17172    -0.67496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73362     8.74562     8.95181     0.61902    -0.28625    -1.36566
  in kB       3.05635     2.74612     2.81086     0.19437    -0.08988    -0.42882
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.60 kB
  Total+kin.     4.742       4.445       4.609       0.006      -0.087      -0.478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38104304 eV

  energy  without entropy=     -461.11165505  energy(sigma->0) =     -461.24634904
 
 d Force = 0.1578392E-02[-0.134E-01, 0.166E-01]  d Energy = 0.1580683E-02-0.229E-05
 d Force = 0.4988196E-02[-0.266E-01, 0.366E-01]  d Ewald  = 0.4988344E-02-0.147E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.381043  see above
  kinetic energy EKIN   =         8.212189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.15 K)
  nose potential ES     =        -8.175608
  nose kinetic   EPS    =         0.016277
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328186 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3753: real time    0.6369
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        801.37        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
     LOOP+:  cpu time    6.0827: real time    6.5657


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4848: real time    1.4858
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6611: real time    1.7056

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.8876391E-02  (-0.9692291E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0626153 magnetization 

  free energy =  -0.461389919404E+03  energy without entropy=  -0.461120134271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0571: real time    1.0573
       DOS:  cpu time    0.0023: real time    0.0419
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.3071

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3918412E-05  (-0.3911354E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0626248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6993
  0.6993

  free energy =  -0.461389923323E+03  energy without entropy=  -0.461120139718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1647
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8503: real time    0.8505
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9838: real time    1.0453

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4237791E-08  (-0.7696572E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0626248 magnetization 

  free energy =  -0.461389923318E+03  energy without entropy=  -0.461120138463E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2341
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.39930  -627.88954  -627.02543     0.39909    -0.81283     0.08659
  Hartree     4.08913     5.05874     6.01677    -0.19307    -0.41071     0.56637
  E(xc)    -439.57880  -439.60598  -439.61632     0.00175    -0.01081     0.01267
  Local      23.68293    22.14988    19.93378     0.37754     0.77601    -1.36450
  n-local   377.65780   377.65780   377.65780     0.00000     0.00000     0.00000
  augment    17.16037    17.16037    17.16037     0.00000     0.00000     0.00000
  Kinetic   620.05419   622.09094   622.67185    -0.05802     0.17832    -0.67944
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75481     8.71071     8.88733     0.52728    -0.28002    -1.37832
  in kB       3.06301     2.73516     2.79062     0.16557    -0.08793    -0.43279
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.58 kB
  Total+kin.     4.724       4.419       4.584      -0.012      -0.082      -0.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38992332 eV

  energy  without entropy=     -461.12013846  energy(sigma->0) =     -461.25503089
 
 d Force = 0.8870594E-02[-0.606E-02, 0.238E-01]  d Energy = 0.8880279E-02-0.969E-05
 d Force = 0.2074992E-01[-0.107E-01, 0.522E-01]  d Ewald  = 0.2075013E-01-0.218E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.389923  see above
  kinetic energy EKIN   =         8.161705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.58 K)
  nose potential ES     =        -8.105279
  nose kinetic   EPS    =         0.005640
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327857 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3747: real time    0.6079
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        801.99        797.46

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
     LOOP+:  cpu time    5.8790: real time    6.4557


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1238
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4000: real time    1.4004
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0609: real time    0.0613
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5768: real time    1.6207

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.1603072E-01  (-0.9732660E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624848 magnetization 

  free energy =  -0.461405954040E+03  energy without entropy=  -0.461135846773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1116: real time    0.1308
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0692: real time    1.0695
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2742: real time    1.2950

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2704686E-05  (-0.2668586E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.6787

  free energy =  -0.461405956744E+03  energy without entropy=  -0.461135847696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1032: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    0.7882: real time    0.7909
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9195: real time    0.9397

 eigenvalue-minimisations  :   348
 total energy-change (2. order) : 0.2046454E-07  (-0.5626092E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624871 magnetization 

  free energy =  -0.461405956724E+03  energy without entropy=  -0.461135849507E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.46621  -627.92793  -626.95645     0.36528    -0.77668     0.08791
  Hartree     4.06460     5.03396     6.04812    -0.16900    -0.38344     0.58718
  E(xc)    -439.56947  -439.59882  -439.60879     0.00096    -0.01083     0.01310
  Local      23.75590    22.22192    19.86296     0.29462     0.71551    -1.39470
  n-local   377.63434   377.63434   377.63434     0.00000     0.00000     0.00000
  augment    17.15926    17.15926    17.15926     0.00000     0.00000     0.00000
  Kinetic   620.10331   622.05896   622.59322    -0.05806     0.18758    -0.68144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77023     8.67020     8.82117     0.43380    -0.26787    -1.38795
  in kB       3.06785     2.72244     2.76984     0.13621    -0.08411    -0.43582
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.56 kB
  Total+kin.     4.713       4.398       4.567      -0.030      -0.075      -0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40595672 eV

  energy  without entropy=     -461.13584951  energy(sigma->0) =     -461.27090312
 
 d Force = 0.1602331E-01[ 0.110E-02, 0.309E-01]  d Energy = 0.1603341E-01-0.101E-04
 d Force = 0.3632508E-01[ 0.488E-02, 0.678E-01]  d Ewald  = 0.3632571E-01-0.636E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.405957  see above
  kinetic energy EKIN   =         8.149541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.20 K)
  nose potential ES     =        -8.071831
  nose kinetic   EPS    =         0.000462
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327785 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3743: real time    0.6058
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        801.64        797.73

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    5.7494: real time    6.1564


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5505: real time    1.5513
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7273: real time    1.7653

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2279306E-01  (-0.9923317E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0623175 magnetization 

  free energy =  -0.461428749806E+03  energy without entropy=  -0.461158398670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0687: real time    1.0691
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3986720E-05  (-0.3964453E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0623157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623

  free energy =  -0.461428753793E+03  energy without entropy=  -0.461158404396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.2335
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8317: real time    0.8319
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9492: real time    1.0944

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.7800736E-08  (-0.7034087E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0623157 magnetization 

  free energy =  -0.461428753801E+03  energy without entropy=  -0.461158403102E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2141: real time    0.2141
    FORNL :  cpu time    0.3353: real time    0.3357
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.53651  -627.97495  -626.89049     0.33536    -0.73020     0.08748
  Hartree     4.03797     5.00806     6.07564    -0.14308    -0.35268     0.60668
  E(xc)    -439.55900  -439.59022  -439.59923     0.00023    -0.01100     0.01345
  Local      23.83707    22.29826    19.80516     0.20513     0.64422    -1.42130
  n-local   377.60313   377.60313   377.60313     0.00000     0.00000     0.00000
  augment    17.15790    17.15790    17.15790     0.00000     0.00000     0.00000
  Kinetic   620.14333   622.02735   622.50699    -0.05881     0.19994    -0.68057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77240     8.61803     8.74761     0.33883    -0.24972    -1.39426
  in kB       3.06853     2.70606     2.74674     0.10639    -0.07841    -0.43780
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.55 kB
  Total+kin.     4.707       4.383       4.555      -0.049      -0.068      -0.483


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42875380 eV

  energy  without entropy=     -461.15840310  energy(sigma->0) =     -461.29357845
 
 d Force = 0.2279500E-01[ 0.769E-02, 0.379E-01]  d Energy = 0.2279708E-01-0.208E-05
 d Force = 0.5136722E-01[ 0.197E-01, 0.830E-01]  d Ewald  = 0.5136829E-01-0.106E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.428754  see above
  kinetic energy EKIN   =         8.175347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.00 K)
  nose potential ES     =        -8.075567
  nose kinetic   EPS    =         0.001015
  ---------------------------------------------------
  total energy   ETOTAL =      -461.327960 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5741
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        801.91        797.54

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.9279: real time    6.4196


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1227
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4942: real time    1.4946
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6719: real time    1.7140

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2903797E-01  (-0.9583672E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0621227 magnetization 

  free energy =  -0.461457791762E+03  energy without entropy=  -0.461187282775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0722: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0610: real time    0.0617
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2633: real time    1.2862

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3164141E-05  (-0.3138547E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0621171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7248
  0.7248

  free energy =  -0.461457794926E+03  energy without entropy=  -0.461187283505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8387: real time    0.8389
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9632: real time    0.9831

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5812581E-08  (-0.5872841E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0621171 magnetization 

  free energy =  -0.461457794932E+03  energy without entropy=  -0.461187285802E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.60929  -628.03005  -626.82814     0.30949    -0.67361     0.08566
  Hartree     4.01220     4.97984     6.09645    -0.11556    -0.31860     0.62488
  E(xc)    -439.54791  -439.58031  -439.58771    -0.00043    -0.01134     0.01375
  Local      23.92317    22.37970    19.76310     0.10985     0.56248    -1.44460
  n-local   377.56666   377.56666   377.56666     0.00000     0.00000     0.00000
  augment    17.15631    17.15631    17.15631     0.00000     0.00000     0.00000
  Kinetic   620.17336   621.99621   622.41500    -0.06045     0.21522    -0.67674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76300     8.55687     8.67018     0.24290    -0.22585    -1.39706
  in kB       3.06558     2.68685     2.72243     0.07627    -0.07092    -0.43868
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.54 kB
  Total+kin.     4.704       4.372       4.550      -0.068      -0.059      -0.483


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45779493 eV

  energy  without entropy=     -461.18728580  energy(sigma->0) =     -461.32254037
 
 d Force = 0.2905110E-01[ 0.138E-01, 0.443E-01]  d Energy = 0.2904113E-01 0.997E-05
 d Force = 0.6553436E-01[ 0.336E-01, 0.975E-01]  d Ewald  = 0.6553562E-01-0.127E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2225


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.457795  see above
  kinetic energy EKIN   =         8.238278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.96 K)
  nose potential ES     =        -8.115848
  nose kinetic   EPS    =         0.006993
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328373 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5656
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        801.56        797.89

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.8775: real time    6.2713


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1314
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4601: real time    1.4603
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6373: real time    1.6886

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.3463118E-01  (-0.9276259E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0619049 magnetization 

  free energy =  -0.461492426108E+03  energy without entropy=  -0.461221843821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1122
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3760116E-05  (-0.3750286E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0618907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.461492429868E+03  energy without entropy=  -0.461221850714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8166: real time    0.8168
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9421: real time    0.9574

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1811668E-07  (-0.6940673E-07)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0618907 magnetization 

  free energy =  -0.461492429886E+03  energy without entropy=  -0.461221848953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.68349  -628.09257  -626.76990     0.28779    -0.60716     0.08278
  Hartree     3.98483     4.95094     6.11347    -0.08651    -0.28139     0.64181
  E(xc)    -439.53666  -439.56930  -439.57443    -0.00100    -0.01189     0.01398
  Local      24.01655    22.46393    19.73321     0.00949     0.47056    -1.46496
  n-local   377.52103   377.52103   377.52103     0.00000     0.00000     0.00000
  augment    17.15449    17.15449    17.15449     0.00000     0.00000     0.00000
  Kinetic   620.19195   621.96625   622.31925    -0.06353     0.23380    -0.66957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73720     8.48327     8.58562     0.14624    -0.19609    -1.39597
  in kB       3.05748     2.66374     2.69588     0.04592    -0.06157    -0.43833
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.54 kB
  Total+kin.     4.704       4.365       4.549      -0.088      -0.049      -0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49242989 eV

  energy  without entropy=     -461.22184895  energy(sigma->0) =     -461.35713942
 
 d Force = 0.3464745E-01[ 0.191E-01, 0.502E-01]  d Energy = 0.3463495E-01 0.125E-04
 d Force = 0.7848762E-01[ 0.460E-01, 0.111E+00]  d Ewald  = 0.7848914E-01-0.152E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.492430  see above
  kinetic energy EKIN   =         8.336970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.03 K)
  nose potential ES     =        -8.191121
  nose kinetic   EPS    =         0.017560
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329021 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5683
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        801.21        797.73

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8266: real time    6.1960


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5536: real time    1.5539
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7299: real time    1.7716

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3940489E-01  (-0.9751098E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0616534 magnetization 

  free energy =  -0.461531834760E+03  energy without entropy=  -0.461261268876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0517: real time    1.0519
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2434: real time    1.2589

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6189782E-05  (-0.6157809E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0616385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  0.6574

  free energy =  -0.461531840950E+03  energy without entropy=  -0.461261274631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1113
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8911: real time    0.8913
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0162: real time    1.0321

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4614958E-07  (-0.1128861E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0616385 magnetization 

  free energy =  -0.461531840996E+03  energy without entropy=  -0.461261276815E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.75791  -628.16181  -626.71616     0.27038    -0.53111     0.07921
  Hartree     3.95895     4.92020     6.12386    -0.05607    -0.24123     0.65747
  E(xc)    -439.52550  -439.55744  -439.55974    -0.00157    -0.01260     0.01413
  Local      24.11341    22.55165    19.71783    -0.09518     0.36891    -1.48261
  n-local   377.47618   377.47618   377.47618     0.00000     0.00000     0.00000
  augment    17.15245    17.15245    17.15245     0.00000     0.00000     0.00000
  Kinetic   620.19832   621.93760   622.22188    -0.06826     0.25526    -0.65905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70442     8.40734     8.50482     0.04930    -0.16077    -1.39084
  in kB       3.04718     2.63990     2.67051     0.01548    -0.05048    -0.43672
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.54 kB
  Total+kin.     4.710       4.365       4.558      -0.107      -0.037      -0.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53184100 eV

  energy  without entropy=     -461.26127681  energy(sigma->0) =     -461.39655891
 
 d Force = 0.3939938E-01[ 0.236E-01, 0.552E-01]  d Energy = 0.3941111E-01-0.117E-04
 d Force = 0.8989668E-01[ 0.568E-01, 0.123E+00]  d Ewald  = 0.8989842E-01-0.174E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.531841  see above
  kinetic energy EKIN   =         8.469448
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.14 K)
  nose potential ES     =        -8.298948
  nose kinetic   EPS    =         0.031430
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329912 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5650
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        801.29        797.89

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    5.9817: real time    6.3311


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5158: real time    1.5163
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6927: real time    1.7290

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.4318112E-01  (-0.9745988E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0613845 magnetization 

  free energy =  -0.461575022068E+03  energy without entropy=  -0.461304557678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0617: real time    1.0618
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2727

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5155759E-05  (-0.5145795E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0613669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7187
  0.7187

  free energy =  -0.461575027224E+03  energy without entropy=  -0.461304566393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1113
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8646: real time    0.8648
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9912: real time    1.0052

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4763706E-07  (-0.8609032E-07)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0613669 magnetization 

  free energy =  -0.461575027271E+03  energy without entropy=  -0.461304564964E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83116  -628.23693  -626.66722     0.25738    -0.44574     0.07532
  Hartree     3.93197     4.88926     6.13092    -0.02447    -0.19829     0.67175
  E(xc)    -439.51453  -439.54496  -439.54418    -0.00219    -0.01347     0.01414
  Local      24.21575    22.64048    19.71275    -0.20321     0.25791    -1.49771
  n-local   377.42074   377.42074   377.42074     0.00000     0.00000     0.00000
  augment    17.15025    17.15025    17.15025     0.00000     0.00000     0.00000
  Kinetic   620.19170   621.91098   622.12524    -0.07511     0.27989    -0.64482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65323     8.31833     8.41701    -0.04761    -0.11971    -1.38133
  in kB       3.03111     2.61195     2.64294    -0.01495    -0.03759    -0.43374
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.55 kB
  Total+kin.     4.716       4.368       4.570      -0.127      -0.025      -0.478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57502727 eV

  energy  without entropy=     -461.30456496  energy(sigma->0) =     -461.43979612
 
 d Force = 0.4318595E-01[ 0.270E-01, 0.594E-01]  d Energy = 0.4318628E-01-0.324E-06
 d Force = 0.9944125E-01[ 0.655E-01, 0.133E+00]  d Ewald  = 0.9944294E-01-0.169E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.575027  see above
  kinetic energy EKIN   =         8.633108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.23 K)
  nose potential ES     =        -8.436059
  nose kinetic   EPS    =         0.046991
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330988 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5674
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        800.94        798.20

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.9306: real time    6.2777


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4835: real time    1.4838
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6607: real time    1.6964

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.4587879E-01  (-0.9307780E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0611061 magnetization 

  free energy =  -0.461620906011E+03  energy without entropy=  -0.461350629225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.1182: real time    1.1186
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3068: real time    1.3274

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.3722596E-05  (-0.3666889E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0610804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5758
  0.5758

  free energy =  -0.461620909733E+03  energy without entropy=  -0.461350630619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1157
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8733: real time    0.8736
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9981: real time    1.0159

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4010417E-08  (-0.7737936E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0610804 magnetization 

  free energy =  -0.461620909729E+03  energy without entropy=  -0.461350633221E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.90178  -628.31704  -626.62332     0.24886    -0.35138     0.07145
  Hartree     3.90754     4.85704     6.13177     0.00801    -0.15281     0.68470
  E(xc)    -439.50370  -439.53216  -439.52851    -0.00292    -0.01447     0.01401
  Local      24.31865    22.73094    19.72017    -0.31376     0.13824    -1.51049
  n-local   377.36380   377.36380   377.36380     0.00000     0.00000     0.00000
  augment    17.14792    17.14792    17.14792     0.00000     0.00000     0.00000
  Kinetic   620.17192   621.88640   622.03163    -0.08403     0.30714    -0.62701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.59287     8.22541     8.33198    -0.14384    -0.07328    -1.36735
  in kB       3.01216     2.58278     2.61624    -0.04517    -0.02301    -0.42935
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.56 kB
  Total+kin.     4.727       4.376       4.589      -0.146      -0.011      -0.475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62090973 eV

  energy  without entropy=     -461.35063322  energy(sigma->0) =     -461.48577148
 
 d Force = 0.4586453E-01[ 0.292E-01, 0.625E-01]  d Energy = 0.4588246E-01-0.179E-04
 d Force = 0.1068271E+00[ 0.720E-01, 0.142E+00]  d Ewald  = 0.1068292E+00-0.203E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.620910  see above
  kinetic energy EKIN   =         8.824607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.18 K)
  nose potential ES     =        -8.598412
  nose kinetic   EPS    =         0.062463
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332251 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5748
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        801.37        797.73

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9497: real time    6.3300


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5269: real time    1.5273
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7037: real time    1.7439

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4736178E-01  (-0.8593987E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0608105 magnetization 

  free energy =  -0.461668271515E+03  energy without entropy=  -0.461398257136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1217
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0481: real time    1.0483
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2342: real time    1.2655

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4939468E-05  (-0.4926806E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  0.6773

  free energy =  -0.461668276454E+03  energy without entropy=  -0.461398264822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1077
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8416: real time    0.8418
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9668: real time    0.9777

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5039783E-07  (-0.8810319E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607790 magnetization 

  free energy =  -0.461668276505E+03  energy without entropy=  -0.461398263955E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.96816  -628.40118  -626.58456     0.24491    -0.24840     0.06795
  Hartree     3.88321     4.82527     6.12948     0.04122    -0.10513     0.69623
  E(xc)    -439.49285  -439.51932  -439.51344    -0.00369    -0.01562     0.01374
  Local      24.42352    22.82047    19.73600    -0.42598     0.01060    -1.52107
  n-local   377.30710   377.30710   377.30710     0.00000     0.00000     0.00000
  augment    17.14547    17.14547    17.14547     0.00000     0.00000     0.00000
  Kinetic   620.13876   621.86462   621.94305    -0.09525     0.33709    -0.60545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52554     8.13093     8.25160    -0.23879    -0.02146    -1.34860
  in kB       2.99102     2.55311     2.59100    -0.07498    -0.00674    -0.42346
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.58 kB
  Total+kin.     4.741       4.388       4.615      -0.165       0.004      -0.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66827650 eV

  energy  without entropy=     -461.39826396  energy(sigma->0) =     -461.53327023
 
 d Force = 0.4733251E-01[ 0.302E-01, 0.645E-01]  d Energy = 0.4736678E-01-0.343E-04
 d Force = 0.1117539E+00[ 0.759E-01, 0.148E+00]  d Ewald  = 0.1117558E+00-0.185E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.668277  see above
  kinetic energy EKIN   =         9.039810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.86 K)
  nose potential ES     =        -8.781279
  nose kinetic   EPS    =         0.076078
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333667 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5609
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        801.64        798.63

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.8854: real time    6.2473


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1281
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5807: real time    1.5810
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7578: real time    1.8051

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4745314E-01  (-0.9431114E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0605038 magnetization 

  free energy =  -0.461715729590E+03  energy without entropy=  -0.461446053905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0498: real time    1.0503
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2309: real time    1.2616

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8719355E-05  (-0.8677164E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0604791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.461715738309E+03  energy without entropy=  -0.461446061349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1057
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9308: real time    0.9312
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0517: real time    1.0659

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7695235E-07  (-0.1459554E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0604791 magnetization 

  free energy =  -0.461715738386E+03  energy without entropy=  -0.461446063909E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.02863  -628.48827  -626.55098     0.24558    -0.13723     0.06516
  Hartree     3.86242     4.79310     6.12140     0.07486    -0.05542     0.70630
  E(xc)    -439.48182  -439.50672  -439.49947    -0.00445    -0.01688     0.01338
  Local      24.52524    22.90927    19.76204    -0.53897    -0.12428    -1.52950
  n-local   377.24944   377.24944   377.24944     0.00000     0.00000     0.00000
  augment    17.14303    17.14303    17.14303     0.00000     0.00000     0.00000
  Kinetic   620.09304   621.84582   621.86170    -0.10865     0.36901    -0.58027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45124     8.03419     8.17568    -0.33163     0.03520    -1.32493
  in kB       2.96768     2.52273     2.56716    -0.10413     0.01105    -0.41603
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.60 kB
  Total+kin.     4.757       4.405       4.647      -0.183       0.020      -0.465


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71573839 eV

  energy  without entropy=     -461.44606391  energy(sigma->0) =     -461.58090115
 
 d Force = 0.4746452E-01[ 0.298E-01, 0.651E-01]  d Energy = 0.4746188E-01 0.264E-05
 d Force = 0.1139860E+00[ 0.770E-01, 0.151E+00]  d Ewald  = 0.1139878E+00-0.181E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.715738  see above
  kinetic energy EKIN   =         9.273678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.13 K)
  nose potential ES     =        -8.979349
  nose kinetic   EPS    =         0.086261
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335148 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5869
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        801.45        798.32

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0330: real time    6.4347


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1233
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5735: real time    1.5740
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7497: real time    1.7932

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4618928E-01  (-0.1157174E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0602209 magnetization 

  free energy =  -0.461761927586E+03  energy without entropy=  -0.461492655298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1061: real time    0.1262
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0586: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2803

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8883844E-05  (-0.8866551E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0601875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589

  free energy =  -0.461761936470E+03  energy without entropy=  -0.461492667512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1115
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9631: real time    0.9633
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0896: real time    1.1043

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9569749E-07  (-0.1531622E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0601875 magnetization 

  free energy =  -0.461761936566E+03  energy without entropy=  -0.461492666831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0721: real time    0.0722
    FORLOC:  cpu time    0.2179: real time    0.2179
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.08145  -628.57722  -626.52254     0.25090    -0.01836     0.06341
  Hartree     3.84265     4.76219     6.11140     0.10875    -0.00410     0.71474
  E(xc)    -439.47041  -439.49460  -439.48678    -0.00512    -0.01822     0.01298
  Local      24.62488    22.99485    19.79320    -0.65188    -0.26539    -1.53584
  n-local   377.18782   377.18782   377.18782     0.00000     0.00000     0.00000
  augment    17.14069    17.14069    17.14069     0.00000     0.00000     0.00000
  Kinetic   620.03518   621.83072   621.78970    -0.12429     0.40280    -0.55135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36787     7.93296     8.10199    -0.42165     0.09673    -1.29606
  in kB       2.94151     2.49095     2.54402    -0.13240     0.03037    -0.40696
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.63 kB
  Total+kin.     4.775       4.423       4.681      -0.200       0.037      -0.458


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76193657 eV

  energy  without entropy=     -461.49266683  energy(sigma->0) =     -461.62730170
 
 d Force = 0.4620794E-01[ 0.280E-01, 0.644E-01]  d Energy = 0.4619818E-01 0.976E-05
 d Force = 0.1133284E+00[ 0.752E-01, 0.151E+00]  d Ewald  = 0.1133301E+00-0.175E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.761937  see above
  kinetic energy EKIN   =         9.520289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.79 K)
  nose potential ES     =        -9.186848
  nose kinetic   EPS    =         0.091809
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336687 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5639
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        801.56        798.16

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0888: real time    6.4573


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5773: real time    1.5775
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7536: real time    1.7951

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4354533E-01  (-0.9313824E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0599474 magnetization 

  free energy =  -0.461805481796E+03  energy without entropy=  -0.461536674943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1222
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0833: real time    1.0835
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0608: real time    0.0616
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2791: real time    1.3023

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8669406E-05  (-0.8648520E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0599090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.6609

  free energy =  -0.461805490465E+03  energy without entropy=  -0.461536685104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9743: real time    0.9745
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1031: real time    1.1220

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1100593E-06  (-0.1546737E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0599090 magnetization 

  free energy =  -0.461805490576E+03  energy without entropy=  -0.461536686294E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12490  -628.66686  -626.49908     0.26087     0.10758     0.06301
  Hartree     3.82813     4.73177     6.09605     0.14252     0.04858     0.72158
  E(xc)    -439.45848  -439.48314  -439.47520    -0.00573    -0.01957     0.01257
  Local      24.71619    23.07730    19.83189    -0.76380    -0.41171    -1.54010
  n-local   377.13202   377.13202   377.13202     0.00000     0.00000     0.00000
  augment    17.13846    17.13846    17.13846     0.00000     0.00000     0.00000
  Kinetic   619.96647   621.81934   621.72887    -0.14180     0.43760    -0.51912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28641     7.83741     8.04152    -0.50795     0.16248    -1.26206
  in kB       2.91593     2.46094     2.52503    -0.15949     0.05102    -0.39629
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.65 kB
  Total+kin.     4.796       4.445       4.722      -0.217       0.055      -0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80549058 eV

  energy  without entropy=     -461.53668629  energy(sigma->0) =     -461.67108843
 
 d Force = 0.4355944E-01[ 0.249E-01, 0.623E-01]  d Energy = 0.4355401E-01 0.543E-05
 d Force = 0.1096398E+00[ 0.703E-01, 0.149E+00]  d Ewald  = 0.1096413E+00-0.153E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.805491  see above
  kinetic energy EKIN   =         9.772891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.64 K)
  nose potential ES     =        -9.397691
  nose kinetic   EPS    =         0.092038
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338252 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5863
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        802.07        798.12

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.1256: real time    6.5211


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5574: real time    1.5577
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7342: real time    1.7758

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3956396E-01  (-0.8800858E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0596849 magnetization 

  free energy =  -0.461845054422E+03  energy without entropy=  -0.461576764429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1187
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0600: real time    1.0602
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2491: real time    1.2751

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7390110E-05  (-0.7359824E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0596410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6304
  0.6304

  free energy =  -0.461845061812E+03  energy without entropy=  -0.461576776609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9503: real time    0.9505
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0786: real time    1.0944

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8155939E-07  (-0.1351924E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0596410 magnetization 

  free energy =  -0.461845061894E+03  energy without entropy=  -0.461576775865E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2961
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.15729  -628.75602  -626.48039     0.27549     0.23990     0.06425
  Hartree     3.81601     4.70327     6.07961     0.17604     0.10215     0.72658
  E(xc)    -439.44596  -439.47249  -439.46450    -0.00627    -0.02092     0.01212
  Local      24.80030    23.15430    19.87259    -0.87392    -0.56208    -1.54219
  n-local   377.07536   377.07536   377.07536     0.00000     0.00000     0.00000
  augment    17.13636    17.13636    17.13636     0.00000     0.00000     0.00000
  Kinetic   619.88789   621.81250   621.68071    -0.16112     0.47329    -0.48353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20117     7.74179     7.98823    -0.58978     0.23236    -1.22278
  in kB       2.88916     2.43092     2.50830    -0.18519     0.07296    -0.38395
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.68 kB
  Total+kin.     4.817       4.468       4.764      -0.232       0.073      -0.439


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.84506189 eV

  energy  without entropy=     -461.57677587  energy(sigma->0) =     -461.71091888
 
 d Force = 0.3954115E-01[ 0.203E-01, 0.588E-01]  d Energy = 0.3957132E-01-0.302E-04
 d Force = 0.1028493E+00[ 0.623E-01, 0.143E+00]  d Ewald  = 0.1028510E+00-0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.845062  see above
  kinetic energy EKIN   =        10.023997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.44 K)
  nose potential ES     =        -9.605644
  nose kinetic   EPS    =         0.086878
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339830 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6055
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        802.38        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0546: real time    6.4743


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1172
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5905: real time    1.5909
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7674: real time    1.8040

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3415583E-01  (-0.1040561E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0594388 magnetization 

  free energy =  -0.461879217645E+03  energy without entropy=  -0.461611492287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1221
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0475: real time    1.0477
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2426: real time    1.2653

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1114957E-04  (-0.1111121E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0593966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679

  free energy =  -0.461879228794E+03  energy without entropy=  -0.461611507798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.9741: real time    0.9745
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1044: real time    1.1176

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1071098E-06  (-0.1888722E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0593966 magnetization 

  free energy =  -0.461879228901E+03  energy without entropy=  -0.461611508022E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2278: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.17702  -628.84351  -626.46615     0.29469     0.37777     0.06738
  Hartree     3.81055     4.67623     6.05862     0.20886     0.15625     0.72973
  E(xc)    -439.43292  -439.46280  -439.45463    -0.00674    -0.02224     0.01159
  Local      24.87059    23.22576    19.91780    -0.98133    -0.71513    -1.54206
  n-local   377.02467   377.02467   377.02467     0.00000     0.00000     0.00000
  augment    17.13444    17.13444    17.13444     0.00000     0.00000     0.00000
  Kinetic   619.80175   621.81017   621.64649    -0.18172     0.50890    -0.44505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12057     7.65345     7.94974    -0.66623     0.30554    -1.17841
  in kB       2.86385     2.40318     2.49621    -0.20920     0.09594    -0.37002
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.71 kB
  Total+kin.     4.840       4.491       4.808      -0.246       0.092      -0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.87922890 eV

  energy  without entropy=     -461.61150802  energy(sigma->0) =     -461.74536846
 
 d Force = 0.3415550E-01[ 0.144E-01, 0.539E-01]  d Energy = 0.3416701E-01-0.115E-04
 d Force = 0.9297537E-01[ 0.513E-01, 0.135E+00]  d Ewald  = 0.9297686E-01-0.149E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.879229  see above
  kinetic energy EKIN   =        10.265518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.94 K)
  nose potential ES     =        -9.804512
  nose kinetic   EPS    =         0.076902
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341321 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5761
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        801.99        797.15

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.1049: real time    6.4855


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1246
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6027: real time    1.6029
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7790: real time    1.8234

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2741512E-01  (-0.1310820E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0592260 magnetization 

  free energy =  -0.461906643919E+03  energy without entropy=  -0.461639526606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0583: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1639262E-04  (-0.1639541E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0591854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313

  free energy =  -0.461906660311E+03  energy without entropy=  -0.461639546881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0513: real time    1.0515
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1735: real time    1.1936

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2174074E-06  (-0.2523147E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0591854 magnetization 

  free energy =  -0.461906660529E+03  energy without entropy=  -0.461639547397E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18267  -628.92817  -626.45598     0.31840     0.52023     0.07265
  Hartree     3.80852     4.65188     6.03779     0.24081     0.21042     0.73082
  E(xc)    -439.41958  -439.45436  -439.44601    -0.00710    -0.02363     0.01096
  Local      24.92847    23.28971    19.96160    -1.08526    -0.86955    -1.53961
  n-local   376.97741   376.97741   376.97741     0.00000     0.00000     0.00000
  augment    17.13277    17.13277    17.13277     0.00000     0.00000     0.00000
  Kinetic   619.70968   621.81301   621.62741    -0.20335     0.54425    -0.40370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04309     7.57074     7.92349    -0.73649     0.38172    -1.12888
  in kB       2.83953     2.37721     2.48797    -0.23126     0.11986    -0.35447
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.74 kB
  Total+kin.     4.862       4.513       4.853      -0.258       0.112      -0.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90666053 eV

  energy  without entropy=     -461.63954740  energy(sigma->0) =     -461.77310396
 
 d Force = 0.2744594E-01[ 0.722E-02, 0.477E-01]  d Energy = 0.2743163E-01 0.143E-04
 d Force = 0.8014150E-01[ 0.373E-01, 0.123E+00]  d Ewald  = 0.8014294E-01-0.144E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0121

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.906661  see above
  kinetic energy EKIN   =        10.489051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.89 K)
  nose potential ES     =        -9.988337
  nose kinetic   EPS    =         0.063278
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342668 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3761: real time    0.5584
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        801.88        797.73

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    6.1837: real time    6.5677


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5075: real time    1.5078
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6842: real time    1.7235

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1948606E-01  (-0.1214577E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0590528 magnetization 

  free energy =  -0.461926146376E+03  energy without entropy=  -0.461659674952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0461: real time    1.0463
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2255: real time    1.2567

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7158504E-05  (-0.7117236E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0590176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942

  free energy =  -0.461926153534E+03  energy without entropy=  -0.461659685643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0034: real time    1.0041
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1288: real time    1.1460

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6232813E-07  (-0.1449339E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0590176 magnetization 

  free energy =  -0.461926153597E+03  energy without entropy=  -0.461659685229E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2142: real time    0.2142
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.17301  -629.00890  -626.44947     0.34649     0.66621     0.08023
  Hartree     3.81536     4.62927     6.01259     0.27151     0.26415     0.72988
  E(xc)    -439.40645  -439.44759  -439.43940    -0.00737    -0.02510     0.01020
  Local      24.96620    23.34664    20.00785    -1.18500    -1.02359    -1.53470
  n-local   376.93664   376.93664   376.93664     0.00000     0.00000     0.00000
  augment    17.13141    17.13141    17.13141     0.00000     0.00000     0.00000
  Kinetic   619.61428   621.82083   621.62407    -0.22523     0.57824    -0.36029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.97293     7.49682     7.91220    -0.79959     0.45990    -1.07467
  in kB       2.81750     2.35400     2.48443    -0.25107     0.14441    -0.33745
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.77 kB
  Total+kin.     4.883       4.533       4.896      -0.269       0.132      -0.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92615360 eV

  energy  without entropy=     -461.65968523  energy(sigma->0) =     -461.79291941
 
 d Force = 0.1949561E-01[-0.121E-02, 0.402E-01]  d Energy = 0.1949307E-01 0.254E-05
 d Force = 0.6455689E-01[ 0.207E-01, 0.108E+00]  d Ewald  = 0.6455788E-01-0.986E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.926154  see above
  kinetic energy EKIN   =        10.686265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.02 K)
  nose potential ES     =       -10.151608
  nose kinetic   EPS    =         0.047637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343859 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5610
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        801.91        797.27

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    6.0256: real time    6.3930


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5746: real time    1.5748
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0609: real time    0.0615
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7520: real time    1.7921

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1059523E-01  (-0.1155473E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0589259 magnetization 

  free energy =  -0.461936748769E+03  energy without entropy=  -0.461670956855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0606: real time    1.0609
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2713

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8516914E-05  (-0.8522743E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0588908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7338
  0.7338

  free energy =  -0.461936757286E+03  energy without entropy=  -0.461670968033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8999: real time    0.9000
       DOS:  cpu time    0.0023: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.0182: real time    1.0482

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.9576024E-07  (-0.1469221E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0588908 magnetization 

  free energy =  -0.461936757381E+03  energy without entropy=  -0.461670969024E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.14711  -629.08470  -626.44614     0.37879     0.81451     0.09028
  Hartree     3.82705     4.61027     5.98823     0.30074     0.31706     0.72674
  E(xc)    -439.39415  -439.44298  -439.43553    -0.00756    -0.02661     0.00930
  Local      24.98613    23.39397    20.05050    -1.27982    -1.17605    -1.52724
  n-local   376.90696   376.90696   376.90696     0.00000     0.00000     0.00000
  augment    17.13037    17.13037    17.13037     0.00000     0.00000     0.00000
  Kinetic   619.51737   621.83489   621.63622    -0.24687     0.61093    -0.31495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91513     7.43729     7.91913    -0.85471     0.53985    -1.01586
  in kB       2.79935     2.33531     2.48660    -0.26838     0.16951    -0.31898
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.80 kB
  Total+kin.     4.903       4.552       4.938      -0.278       0.151      -0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.93675738 eV

  energy  without entropy=     -461.67096902  energy(sigma->0) =     -461.80386320
 
 d Force = 0.1060406E-01[-0.104E-01, 0.316E-01]  d Energy = 0.1060378E-01 0.272E-06
 d Force = 0.4656111E-01[ 0.184E-02, 0.913E-01]  d Ewald  = 0.4656200E-01-0.895E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.936757  see above
  kinetic energy EKIN   =        10.849514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.09 K)
  nose potential ES     =       -10.289459
  nose kinetic   EPS    =         0.031867
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344835 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5597
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        801.88        797.58

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.0113: real time    6.3996


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0396: real time    1.0398
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2161: real time    1.2532

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.9689420E-03  (-0.1106243E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0588332 magnetization 

  free energy =  -0.461937726228E+03  energy without entropy=  -0.461672646477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0844: real time    1.0846
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.2915

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2396632E-05  (-0.2359909E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0588039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146

  free energy =  -0.461937728624E+03  energy without entropy=  -0.461672655123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8356: real time    0.8360
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9609: real time    0.9755

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.4082358E-07  (-0.6433674E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0588039 magnetization 

  free energy =  -0.461937728583E+03  energy without entropy=  -0.461672653371E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.10437  -629.15468  -626.44550     0.41511     0.96386     0.10288
  Hartree     3.84803     4.59415     5.96071     0.32833     0.36855     0.72135
  E(xc)    -439.38354  -439.44092  -439.43469    -0.00772    -0.02807     0.00831
  Local      24.98188    23.43217    20.09308    -1.36933    -1.32514    -1.51703
  n-local   376.88864   376.88864   376.88864     0.00000     0.00000     0.00000
  augment    17.12965    17.12965    17.12965     0.00000     0.00000     0.00000
  Kinetic   619.42165   621.85444   621.66395    -0.26762     0.64149    -0.26840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87044     7.39196     7.94434    -0.90124     0.62069    -0.95289
  in kB       2.78531     2.32107     2.49452    -0.28299     0.19490    -0.29921
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      4.82 kB
  Total+kin.     4.921       4.566       4.975      -0.284       0.171      -0.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.93772858 eV

  energy  without entropy=     -461.67265337  energy(sigma->0) =     -461.80519098
 
 d Force = 0.9839088E-03[-0.203E-01, 0.223E-01]  d Energy = 0.9712020E-03 0.127E-04
 d Force = 0.2660570E-01[-0.188E-01, 0.720E-01]  d Ewald  = 0.2660650E-01-0.796E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.937729  see above
  kinetic energy EKIN   =        10.972191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.90 K)
  nose potential ES     =       -10.397867
  nose kinetic   EPS    =         0.017860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345544 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.5588
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        801.99        797.30

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.4348: real time    5.7775


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1726: real time    1.1728
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.3496: real time    1.3854

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.9217942E-02  (-0.1196152E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0587862 magnetization 

  free energy =  -0.461928510682E+03  energy without entropy=  -0.461664177041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1139
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0386: real time    1.0388
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2342: real time    1.2480

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2583561E-05  (-0.2552295E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0587642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6730
  0.6730

  free energy =  -0.461928513266E+03  energy without entropy=  -0.461664180940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1079
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8421: real time    0.8423
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9672: real time    0.9783

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1974149E-07  (-0.6157247E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0587642 magnetization 

  free energy =  -0.461928513246E+03  energy without entropy=  -0.461664182888E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.04456  -629.21813  -626.44708     0.45517     1.11289     0.11807
  Hartree     3.87495     4.58167     5.93449     0.35395     0.41818     0.71357
  E(xc)    -439.37552  -439.44156  -439.43647    -0.00792    -0.02938     0.00727
  Local      24.95571    23.46019    20.13059    -1.45280    -1.46956    -1.50392
  n-local   376.87729   376.87729   376.87729     0.00000     0.00000     0.00000
  augment    17.12930    17.12930    17.12930     0.00000     0.00000     0.00000
  Kinetic   619.32876   621.88030   621.70651    -0.28691     0.66987    -0.22092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83442     7.35756     7.98313    -0.93851     0.70199    -0.88592
  in kB       2.77400     2.31027     2.50670    -0.29469     0.22043    -0.27818
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      4.84 kB
  Total+kin.     4.935       4.575       5.007      -0.289       0.191      -0.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92851325 eV

  energy  without entropy=     -461.66418289  energy(sigma->0) =     -461.79634807
 
 d Force =-0.9208303E-02[-0.307E-01, 0.123E-01]  d Energy =-0.9215337E-02 0.703E-05
 d Force = 0.5214786E-02[-0.407E-01, 0.511E-01]  d Ewald  = 0.5215158E-02-0.372E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.928513  see above
  kinetic energy EKIN   =        11.049092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.29 K)
  nose potential ES     =       -10.473807
  nose kinetic   EPS    =         0.007259
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345970 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5543
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        801.99        797.11

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time    5.5349: real time    5.8622


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.2336: real time    1.2340
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0624
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4105: real time    1.4515

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.1960815E-01  (-0.1143532E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0587891 magnetization 

  free energy =  -0.461908905119E+03  energy without entropy=  -0.461645345282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0588: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2684

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2864374E-05  (-0.2842891E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0587768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6987
  0.6987

  free energy =  -0.461908907983E+03  energy without entropy=  -0.461645351661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1189
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8498: real time    0.8502
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9770: real time    0.9969

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.6501978E-08  (-0.6066493E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0587768 magnetization 

  free energy =  -0.461908907976E+03  energy without entropy=  -0.461645350800E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.96785  -629.27452  -626.45039     0.49870     1.26017     0.13581
  Hartree     3.91157     4.57250     5.90579     0.37743     0.46547     0.70340
  E(xc)    -439.37111  -439.44469  -439.44004    -0.00824    -0.03052     0.00624
  Local      24.90257    23.47831    20.16680    -1.52987    -1.60770    -1.48778
  n-local   376.87555   376.87555   376.87555     0.00000     0.00000     0.00000
  augment    17.12936    17.12936    17.12936     0.00000     0.00000     0.00000
  Kinetic   619.24129   621.91207   621.76281    -0.30404     0.69544    -0.17322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80989     7.33709     8.03839    -0.96601     0.78286    -0.81556
  in kB       2.76630     2.30384     2.52405    -0.30333     0.24582    -0.25609
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      4.85 kB
  Total+kin.     4.944       4.577       5.031      -0.292       0.211      -0.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90890798 eV

  energy  without entropy=     -461.64535080  energy(sigma->0) =     -461.77712939
 
 d Force =-0.1960478E-01[-0.412E-01, 0.195E-02]  d Energy =-0.1960527E-01 0.485E-06
 d Force =-0.1700901E-01[-0.632E-01, 0.292E-01]  d Ewald  =-0.1700877E-01-0.239E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.3152


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0472

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.908908  see above
  kinetic energy EKIN   =        11.076981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.16 K)
  nose potential ES     =       -10.515383
  nose kinetic   EPS    =         0.001216
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346094 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.6979
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6393.83 KBytes
  max/ min on nodes  :        801.25        796.56

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.6180: real time    6.2723


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4000: real time    1.4003
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0609: real time    0.0618
    MIXING:  cpu time    0.0042: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.5770: real time    1.6263

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.2986641E-01  (-0.1090015E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0588509 magnetization 

  free energy =  -0.461879041573E+03  energy without entropy=  -0.461616289613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1261
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0380: real time    1.0385
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2128: real time    1.2523

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3816441E-05  (-0.3783175E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0588433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  0.6765

  free energy =  -0.461879045389E+03  energy without entropy=  -0.461616291340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1085
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8752: real time    0.8754
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9906: real time    1.0127

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1293574E-07  (-0.8406488E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0588433 magnetization 

  free energy =  -0.461879045376E+03  energy without entropy=  -0.461616294486E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.87481  -629.32351  -626.45502     0.54537     1.40428     0.15601
  Hartree     3.95490     4.56717     5.87823     0.39867     0.51006     0.69079
  E(xc)    -439.37102  -439.44979  -439.44468    -0.00868    -0.03153     0.00521
  Local      24.82496    23.48588    20.19814    -1.60026    -1.73832    -1.46854
  n-local   376.88169   376.88169   376.88169     0.00000     0.00000     0.00000
  augment    17.12985    17.12985    17.12985     0.00000     0.00000     0.00000
  Kinetic   619.16073   621.95018   621.83141    -0.31845     0.71827    -0.12566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79481     7.32999     8.10812    -0.98335     0.86277    -0.74219
  in kB       2.76156     2.30161     2.54595    -0.30877     0.27091    -0.23305
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      4.86 kB
  Total+kin.     4.947       4.573       5.049      -0.293       0.230      -0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.87904538 eV

  energy  without entropy=     -461.61629449  energy(sigma->0) =     -461.74766993
 
 d Force =-0.2987850E-01[-0.514E-01,-0.838E-02]  d Energy =-0.2986260E-01-0.159E-04
 d Force =-0.3942632E-01[-0.857E-01, 0.682E-02]  d Ewald  =-0.3942624E-01-0.810E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.879045  see above
  kinetic energy EKIN   =        11.054794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.47 K)
  nose potential ES     =       -10.521909
  nose kinetic   EPS    =         0.000242
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345918 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5513
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6395.82 KBytes
  max/ min on nodes  :        801.25        797.46

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time    5.7759: real time    6.1599


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4812: real time    1.4819
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6579: real time    1.6946

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.3969611E-01  (-0.9981236E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0589656 magnetization 

  free energy =  -0.461839349283E+03  energy without entropy=  -0.461577433938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1121
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0609: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3869292E-05  (-0.3845698E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0589624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597

  free energy =  -0.461839353152E+03  energy without entropy=  -0.461577441718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1083: real time    0.1388
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8513: real time    0.8515
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.9876: real time    1.0184

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.6388746E-08  (-0.7724109E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0589624 magnetization 

  free energy =  -0.461839353159E+03  energy without entropy=  -0.461577439692E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.76641  -629.36496  -626.46061     0.59482     1.54382     0.17852
  Hartree     4.00782     4.56531     5.84865     0.41749     0.55151     0.67575
  E(xc)    -439.37554  -439.45620  -439.45016    -0.00915    -0.03243     0.00417
  Local      24.71949    23.48356    20.22837    -1.66388    -1.86007    -1.44606
  n-local   376.90968   376.90968   376.90968     0.00000     0.00000     0.00000
  augment    17.13079    17.13079    17.13079     0.00000     0.00000     0.00000
  Kinetic   619.08891   621.99410   621.91046    -0.32957     0.73800    -0.07887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80325     7.35079     8.20569    -0.99029     0.94083    -0.66649
  in kB       2.76422     2.30814     2.57658    -0.31095     0.29542    -0.20928
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      4.86 kB
  Total+kin.     4.949       4.567       5.063      -0.291       0.248      -0.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83935316 eV

  energy  without entropy=     -461.57743969  energy(sigma->0) =     -461.70839643
 
 d Force =-0.3971191E-01[-0.611E-01,-0.183E-01]  d Energy =-0.3969222E-01-0.197E-04
 d Force =-0.6137790E-01[-0.107E+00,-0.153E-01]  d Ewald  =-0.6137780E-01-0.987E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.839353  see above
  kinetic energy EKIN   =        10.983707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.26 K)
  nose potential ES     =       -10.493931
  nose kinetic   EPS    =         0.004136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345442 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5537
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6395.31 KBytes
  max/ min on nodes  :        801.88        797.11

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    5.8844: real time    6.2389


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4658: real time    1.4662
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6429: real time    1.6812

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.4881090E-01  (-0.9328891E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0591265 magnetization 

  free energy =  -0.461790542249E+03  energy without entropy=  -0.461529503004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1070
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0621: real time    1.0624
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2631

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4153965E-05  (-0.4133690E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0591315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703

  free energy =  -0.461790546403E+03  energy without entropy=  -0.461529503790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1099
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8701: real time    0.8703
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9964: real time    1.0096

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.2369234E-08  (-0.8819989E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0591315 magnetization 

  free energy =  -0.461790546400E+03  energy without entropy=  -0.461529506724E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0674
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64396  -629.39893  -626.46686     0.64667     1.67744     0.20313
  Hartree     4.06711     4.56707     5.82013     0.43370     0.58957     0.65823
  E(xc)    -439.38430  -439.46344  -439.45692    -0.00959    -0.03323     0.00307
  Local      24.58958    23.47137    20.25513    -1.72047    -1.97215    -1.42020
  n-local   376.94177   376.94177   376.94177     0.00000     0.00000     0.00000
  augment    17.13215    17.13215    17.13215     0.00000     0.00000     0.00000
  Kinetic   619.02652   622.04399   621.99796    -0.33687     0.75489    -0.03315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.81738     7.38249     8.31188    -0.98656     1.01651    -0.58891
  in kB       2.76865     2.31810     2.60993    -0.30978     0.31918    -0.18492
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      4.86 kB
  Total+kin.     4.944       4.554       5.069      -0.287       0.266      -0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79054640 eV

  energy  without entropy=     -461.52950672  energy(sigma->0) =     -461.66002656
 
 d Force =-0.4879663E-01[-0.699E-01,-0.277E-01]  d Energy =-0.4880676E-01 0.101E-04
 d Force =-0.8222594E-01[-0.128E+00,-0.365E-01]  d Ewald  =-0.8222590E-01-0.352E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.790546  see above
  kinetic energy EKIN   =        10.867060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.63 K)
  nose potential ES     =       -10.433202
  nose kinetic   EPS    =         0.012035
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344653 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5570
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.12 KBytes
  max/ min on nodes  :        801.13        796.95

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8838: real time    6.2305


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1173
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4395: real time    1.4398
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6161: real time    1.6528

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.5691129E-01  (-0.9426083E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0593318 magnetization 

  free energy =  -0.461733635109E+03  energy without entropy=  -0.461473508017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1059: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0751: real time    1.0754
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2751: real time    1.2867

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4508852E-05  (-0.4502389E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0593429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.461733639618E+03  energy without entropy=  -0.461473514045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1122
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.8636: real time    0.8639
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    1.0060

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2139450E-07  (-0.8756328E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0593429 magnetization 

  free energy =  -0.461733639639E+03  energy without entropy=  -0.461473511923E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3358: real time    0.3359
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.50908  -629.42566  -626.47359     0.70051     1.80389     0.22960
  Hartree     4.13537     4.57201     5.78945     0.44737     0.62394     0.63837
  E(xc)    -439.39646  -439.47139  -439.46588    -0.00996    -0.03394     0.00190
  Local      24.43282    23.45034    20.28280    -1.77025    -2.07360    -1.39098
  n-local   376.98369   376.98369   376.98369     0.00000     0.00000     0.00000
  augment    17.13388    17.13388    17.13388     0.00000     0.00000     0.00000
  Kinetic   618.97469   622.09885   622.09184    -0.33988     0.76886     0.01090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84343     7.43023     8.43070    -0.97221     1.08915    -0.51020
  in kB       2.77683     2.33309     2.64723    -0.30527     0.34199    -0.16020
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.85 kB
  Total+kin.     4.936       4.536       5.069      -0.281       0.284      -0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73363964 eV

  energy  without entropy=     -461.47351192  energy(sigma->0) =     -461.60357578
 
 d Force =-0.5692257E-01[-0.777E-01,-0.361E-01]  d Energy =-0.5690676E-01-0.158E-04
 d Force =-0.1014016E+00[-0.147E+00,-0.563E-01]  d Ewald  =-0.1014022E+00 0.550E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.733640  see above
  kinetic energy EKIN   =        10.710034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.76 K)
  nose potential ES     =       -10.342596
  nose kinetic   EPS    =         0.022559
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343643 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5605
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        801.41        796.56

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    5.8576: real time    6.2113


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4443: real time    1.4447
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6216: real time    1.6599

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.6389719E-01  (-0.9464372E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0595786 magnetization 

  free energy =  -0.461669742428E+03  energy without entropy=  -0.461410571551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0622: real time    1.0625
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0613: real time    0.0618
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2719

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3943578E-05  (-0.3924306E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0595990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  0.6721

  free energy =  -0.461669746371E+03  energy without entropy=  -0.461410570877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1102
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8422: real time    0.8423
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9693: real time    0.9802

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1294939E-07  (-0.7986543E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0595990 magnetization 

  free energy =  -0.461669746358E+03  energy without entropy=  -0.461410574234E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.36365  -629.44553  -626.48073     0.75594     1.92205     0.25760
  Hartree     4.20912     4.58018     5.75955     0.45845     0.65449     0.61612
  E(xc)    -439.41087  -439.48024  -439.47793    -0.01033    -0.03457     0.00066
  Local      24.25359    23.42094    20.30959    -1.81320    -2.16398    -1.35818
  n-local   377.03848   377.03848   377.03848     0.00000     0.00000     0.00000
  augment    17.13598    17.13598    17.13598     0.00000     0.00000     0.00000
  Kinetic   618.93341   622.15860   622.18996    -0.33822     0.78035     0.05307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88457     7.49691     8.56342    -0.94735     1.15833    -0.43073
  in kB       2.78975     2.35403     2.68891    -0.29747     0.36372    -0.13525
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.84 kB
  Total+kin.     4.925       4.517       5.064      -0.273       0.300      -0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66974636 eV

  energy  without entropy=     -461.41057423  energy(sigma->0) =     -461.54016030
 
 d Force =-0.6390064E-01[-0.843E-01,-0.435E-01]  d Energy =-0.6389328E-01-0.736E-05
 d Force =-0.1184159E+00[-0.163E+00,-0.741E-01]  d Ewald  =-0.1184164E+00 0.487E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.669746  see above
  kinetic energy EKIN   =        10.519287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.83 K)
  nose potential ES     =       -10.225987
  nose kinetic   EPS    =         0.034026
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342420 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5654
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        801.64        797.30

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    5.8343: real time    6.1837


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5133: real time    1.5136
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6896: real time    1.7264

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.6950169E-01  (-0.9971542E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0598699 magnetization 

  free energy =  -0.461600244683E+03  energy without entropy=  -0.461342071510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1227
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0736: real time    1.0739
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0613: real time    0.0618
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2697: real time    1.2923

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5172924E-05  (-0.5170025E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0598916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208

  free energy =  -0.461600249856E+03  energy without entropy=  -0.461342078489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8799: real time    0.8801
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0075: real time    1.0229

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.2142042E-07  (-0.9474857E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0598916 magnetization 

  free energy =  -0.461600249878E+03  energy without entropy=  -0.461342076332E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1238: real time    0.1237
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.20971  -629.45906  -626.48828     0.81256     2.03095     0.28681
  Hartree     4.29077     4.59107     5.72705     0.46688     0.68105     0.59169
  E(xc)    -439.42643  -439.49035  -439.49340    -0.01080    -0.03513    -0.00062
  Local      24.05039    23.38446    20.34020    -1.84937    -2.24286    -1.32192
  n-local   377.09748   377.09748   377.09748     0.00000     0.00000     0.00000
  augment    17.13836    17.13836    17.13836     0.00000     0.00000     0.00000
  Kinetic   618.90291   622.22196   622.29053    -0.33152     0.78944     0.09291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93228     7.57243     8.70046    -0.91225     1.22345    -0.35113
  in kB       2.80473     2.37774     2.73194    -0.28645     0.38416    -0.11025
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.82 kB
  Total+kin.     4.911       4.493       5.054      -0.262       0.315      -0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60024988 eV

  energy  without entropy=     -461.34207633  energy(sigma->0) =     -461.47116310
 
 d Force =-0.6952294E-01[-0.895E-01,-0.495E-01]  d Energy =-0.6949648E-01-0.265E-04
 d Force =-0.1328683E+00[-0.176E+00,-0.894E-01]  d Ewald  =-0.1328686E+00 0.281E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.600250  see above
  kinetic energy EKIN   =        10.302560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.10 K)
  nose potential ES     =       -10.088076
  nose kinetic   EPS    =         0.044704
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341061 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5677
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.34        797.30

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.9683: real time    6.3559


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5497: real time    1.5503
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0606: real time    0.0615
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7271: real time    1.7720

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.7369423E-01  (-0.8415269E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0601917 magnetization 

  free energy =  -0.461526555630E+03  energy without entropy=  -0.461269428578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1102
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0610: real time    0.0615
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5607536E-05  (-0.5585146E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.6069

  free energy =  -0.461526561238E+03  energy without entropy=  -0.461269427792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9511: real time    0.9514
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0839: real time    1.1037

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4743924E-08  (-0.1095336E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602167 magnetization 

  free energy =  -0.461526561242E+03  energy without entropy=  -0.461269431546E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.04941  -629.46684  -626.49633     0.86996     2.12980     0.31686
  Hartree     4.37670     4.60465     5.69461     0.47265     0.70366     0.56502
  E(xc)    -439.44227  -439.50203  -439.51176    -0.01149    -0.03567    -0.00186
  Local      23.82847    23.34161    20.37311    -1.87878    -2.31023    -1.28198
  n-local   377.16465   377.16465   377.16465     0.00000     0.00000     0.00000
  augment    17.14099    17.14099    17.14099     0.00000     0.00000     0.00000
  Kinetic   618.88225   622.28836   622.39184    -0.31963     0.79660     0.13033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98988     7.65990     8.84561    -0.86730     1.28415    -0.27164
  in kB       2.82282     2.40520     2.77752    -0.27233     0.40322    -0.08529
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.80 kB
  Total+kin.     4.897       4.468       5.042      -0.249       0.330      -0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52656124 eV

  energy  without entropy=     -461.26943155  energy(sigma->0) =     -461.39799639
 
 d Force =-0.7369695E-01[-0.932E-01,-0.542E-01]  d Energy =-0.7368864E-01-0.831E-05
 d Force =-0.1444745E+00[-0.187E+00,-0.102E+00]  d Ewald  =-0.1444747E+00 0.123E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.526561  see above
  kinetic energy EKIN   =        10.068138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.81 K)
  nose potential ES     =        -9.934210
  nose kinetic   EPS    =         0.053054
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339579 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5396
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        802.42        797.81

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0667: real time    6.4232


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5320: real time    1.5322
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7089: real time    1.7477

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.7632941E-01  (-0.7567059E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0605348 magnetization 

  free energy =  -0.461450231832E+03  energy without entropy=  -0.461194188557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0499: real time    1.0502
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0608: real time    0.0617
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2246: real time    1.2631

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5935928E-05  (-0.5961182E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0605626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  0.7141

  free energy =  -0.461450237768E+03  energy without entropy=  -0.461194194740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1236
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8869: real time    0.8871
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0158: real time    1.0395

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4426283E-07  (-0.1041827E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0605626 magnetization 

  free energy =  -0.461450237812E+03  energy without entropy=  -0.461194192614E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.88493  -629.46953  -626.50506     0.92774     2.21797     0.34735
  Hartree     4.46924     4.62029     5.65876     0.47577     0.72226     0.53628
  E(xc)    -439.45788  -439.51537  -439.53188    -0.01242    -0.03620    -0.00299
  Local      23.58707    23.29383    20.41297    -1.90159    -2.36597    -1.23839
  n-local   377.23240   377.23240   377.23240     0.00000     0.00000     0.00000
  augment    17.14376    17.14376    17.14376     0.00000     0.00000     0.00000
  Kinetic   618.87087   622.35627   622.49260    -0.30248     0.80196     0.16505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04904     7.75015     8.99206    -0.81298     1.34002    -0.19271
  in kB       2.84139     2.43354     2.82350    -0.25527     0.42076    -0.06051
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.78 kB
  Total+kin.     4.881       4.441       5.027      -0.234       0.343      -0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45023781 eV

  energy  without entropy=     -461.19419261  energy(sigma->0) =     -461.32221521
 
 d Force =-0.7633200E-01[-0.953E-01,-0.574E-01]  d Energy =-0.7632343E-01-0.857E-05
 d Force =-0.1530681E+00[-0.194E+00,-0.112E+00]  d Ewald  =-0.1530687E+00 0.553E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.450238  see above
  kinetic energy EKIN   =         9.824435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.24 K)
  nose potential ES     =        -9.770170
  nose kinetic   EPS    =         0.057929
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338044 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5533
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        803.16        798.09

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9439: real time    6.3308


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5684: real time    1.5686
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7438: real time    1.7782

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7739602E-01  (-0.7653750E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0608868 magnetization 

  free energy =  -0.461372841751E+03  energy without entropy=  -0.461117922821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0618: real time    1.0622
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6402124E-05  (-0.6376802E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0609138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6136

  free energy =  -0.461372848153E+03  energy without entropy=  -0.461117921422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1102
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8959: real time    0.8962
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0213: real time    1.0379

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1733133E-07  (-0.1243651E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0609138 magnetization 

  free energy =  -0.461372848170E+03  energy without entropy=  -0.461117925334E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.71840  -629.46780  -626.51472     0.98553     2.29500     0.37790
  Hartree     4.56431     4.63802     5.62255     0.47637     0.73701     0.50554
  E(xc)    -439.47311  -439.53013  -439.55237    -0.01357    -0.03675    -0.00399
  Local      23.33248    23.24168    20.45770    -1.91799    -2.41042    -1.19107
  n-local   377.30580   377.30580   377.30580     0.00000     0.00000     0.00000
  augment    17.14657    17.14657    17.14657     0.00000     0.00000     0.00000
  Kinetic   618.86699   622.42476   622.59166    -0.28022     0.80613     0.19715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.11315     7.84741     9.14570    -0.74987     1.39097    -0.11447
  in kB       2.86152     2.46408     2.87174    -0.23546     0.43676    -0.03594
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.76 kB
  Total+kin.     4.865       4.414       5.013      -0.217       0.355      -0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37284817 eV

  energy  without entropy=     -461.11792533  energy(sigma->0) =     -461.24538675
 
 d Force =-0.7740808E-01[-0.958E-01,-0.590E-01]  d Energy =-0.7738964E-01-0.184E-04
 d Force =-0.1585932E+00[-0.199E+00,-0.118E+00]  d Ewald  =-0.1585937E+00 0.544E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.372848  see above
  kinetic energy EKIN   =         9.579595
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.63 K)
  nose potential ES     =        -9.601969
  nose kinetic   EPS    =         0.058709
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336513 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5605
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        803.16        798.52

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9976: real time    6.3540


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5422: real time    1.5426
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7182: real time    1.7589

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.7705566E-01  (-0.7191889E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0612368 magnetization 

  free energy =  -0.461295792493E+03  energy without entropy=  -0.461042020708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2708

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6388579E-05  (-0.6384629E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0612699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852

  free energy =  -0.461295798882E+03  energy without entropy=  -0.461042028254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9042: real time    0.9044
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0314: real time    1.0534

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3497553E-07  (-0.1160914E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0612699 magnetization 

  free energy =  -0.461295798917E+03  energy without entropy=  -0.461042025435E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.55191  -629.46232  -626.52559     1.04296     2.36062     0.40809
  Hartree     4.66446     4.65709     5.58208     0.47449     0.74799     0.47296
  E(xc)    -439.48806  -439.54563  -439.57210    -0.01487    -0.03730    -0.00489
  Local      23.06406    23.18663    20.51237    -1.92815    -2.44383    -1.13993
  n-local   377.37374   377.37374   377.37374     0.00000     0.00000     0.00000
  augment    17.14943    17.14943    17.14943     0.00000     0.00000     0.00000
  Kinetic   618.86981   622.49247   622.68790    -0.25289     0.80932     0.22653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.17004     7.93991     9.29634    -0.67846     1.43680    -0.03725
  in kB       2.87939     2.49313     2.91905    -0.21304     0.45116    -0.01170
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.74 kB
  Total+kin.     4.848       4.387       4.999      -0.198       0.366      -0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29579892 eV

  energy  without entropy=     -461.04202543  energy(sigma->0) =     -461.16891218
 
 d Force =-0.7704895E-01[-0.950E-01,-0.591E-01]  d Energy =-0.7704925E-01 0.300E-06
 d Force =-0.1610899E+00[-0.200E+00,-0.122E+00]  d Ewald  =-0.1610903E+00 0.436E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.295799  see above
  kinetic energy EKIN   =         9.341089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.22 K)
  nose potential ES     =        -9.435648
  nose kinetic   EPS    =         0.055355
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335003 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.5570
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        804.10        797.73

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9914: real time    6.3531


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5631: real time    1.5633
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7734

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.7533618E-01  (-0.7138360E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0615968 magnetization 

  free energy =  -0.461220462700E+03  energy without entropy=  -0.460967862942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0740: real time    1.0744
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2808

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8768460E-05  (-0.8749117E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0616268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292

  free energy =  -0.461220471468E+03  energy without entropy=  -0.460967863519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0654: real time    1.0657
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1906: real time    1.2079

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4711001E-07  (-0.1668441E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0616268 magnetization 

  free energy =  -0.461220471516E+03  energy without entropy=  -0.460967868122E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2940: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.38742  -629.45369  -626.53801     1.09966     2.41472     0.43752
  Hartree     4.76595     4.67749     5.54037     0.47016     0.75540     0.43854
  E(xc)    -439.50294  -439.56096  -439.59044    -0.01625    -0.03781    -0.00575
  Local      22.78782    23.12901    20.57483    -1.93217    -2.46672    -1.08486
  n-local   377.44670   377.44670   377.44670     0.00000     0.00000     0.00000
  augment    17.15230    17.15230    17.15230     0.00000     0.00000     0.00000
  Kinetic   618.87759   622.55855   622.78065    -0.22082     0.81199     0.25344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.22850     8.03791     9.45490    -0.59941     1.47757     0.03889
  in kB       2.89775     2.52390     2.96883    -0.18822     0.46396     0.01221
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.73 kB
  Total+kin.     4.834       4.363       4.990      -0.177       0.375      -0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22047152 eV

  energy  without entropy=     -460.96786812  energy(sigma->0) =     -461.09416982
 
 d Force =-0.7534156E-01[-0.928E-01,-0.579E-01]  d Energy =-0.7532740E-01-0.142E-04
 d Force =-0.1606965E+00[-0.199E+00,-0.123E+00]  d Ewald  =-0.1606971E+00 0.589E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.220472  see above
  kinetic energy EKIN   =         9.115593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.22 K)
  nose potential ES     =        -9.277092
  nose kinetic   EPS    =         0.048385
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333586 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3766: real time    0.5521
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        803.87        797.93

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1750: real time    6.5354


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5585: real time    1.5591
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7730

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7235657E-01  (-0.9003406E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619454 magnetization 

  free energy =  -0.461148114902E+03  energy without entropy=  -0.460896690497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2661

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1263840E-04  (-0.1264568E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492

  free energy =  -0.461148127541E+03  energy without entropy=  -0.460896703580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1071
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9623: real time    0.9625
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0860: real time    1.0987

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1159756E-06  (-0.1921187E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619788 magnetization 

  free energy =  -0.461148127657E+03  energy without entropy=  -0.460896700661E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.22675  -629.44245  -626.55233     1.15530     2.45732     0.46580
  Hartree     4.87106     4.69866     5.49379     0.46345     0.75942     0.40252
  E(xc)    -439.51790  -439.57507  -439.60732    -0.01769    -0.03824    -0.00663
  Local      22.50339    23.06977    20.64991    -1.93025    -2.47954    -1.02581
  n-local   377.51694   377.51694   377.51694     0.00000     0.00000     0.00000
  augment    17.15512    17.15512    17.15512     0.00000     0.00000     0.00000
  Kinetic   618.88938   622.62194   622.86899    -0.18417     0.81418     0.27785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27974     8.13342     9.61360    -0.51336     1.51313     0.11373
  in kB       2.91383     2.55389     3.01867    -0.16119     0.47512     0.03571
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.72 kB
  Total+kin.     4.820       4.341       4.985      -0.155       0.383      -0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14812766 eV

  energy  without entropy=     -460.89670066  energy(sigma->0) =     -461.02241416
 
 d Force =-0.7235530E-01[-0.894E-01,-0.553E-01]  d Energy =-0.7234386E-01-0.114E-04
 d Force =-0.1576046E+00[-0.195E+00,-0.120E+00]  d Ewald  =-0.1576050E+00 0.341E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.148128  see above
  kinetic energy EKIN   =         8.908931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.80 K)
  nose potential ES     =        -9.131868
  nose kinetic   EPS    =         0.038785
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332280 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3804: real time    0.5649
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        803.75        797.89

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0648: real time    6.4197


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5418: real time    1.5420
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7178: real time    1.7582

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.6820851E-01  (-0.8089324E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622902 magnetization 

  free energy =  -0.461079919031E+03  energy without entropy=  -0.460829667897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1127
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0600: real time    1.0602
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6556354E-05  (-0.6576470E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0623171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898

  free energy =  -0.461079925587E+03  energy without entropy=  -0.460829667094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1023
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8945: real time    0.8948
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0156: real time    1.0229

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2930256E-07  (-0.1220252E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0623171 magnetization 

  free energy =  -0.461079925617E+03  energy without entropy=  -0.460829670901E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.07155  -629.42904  -626.56887     1.20955     2.48858     0.49253
  Hartree     4.97583     4.72072     5.44568     0.45453     0.76036     0.36488
  E(xc)    -439.53298  -439.58716  -439.62309    -0.01917    -0.03855    -0.00752
  Local      22.21682    23.00898    20.73502    -1.92255    -2.48305    -0.96271
  n-local   377.58367   377.58367   377.58367     0.00000     0.00000     0.00000
  augment    17.15782    17.15782    17.15782     0.00000     0.00000     0.00000
  Kinetic   618.90350   622.68179   622.95238    -0.14342     0.81631     0.30019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32162     8.22529     9.77110    -0.42106     1.54366     0.18738
  in kB       2.92698     2.58274     3.06812    -0.13221     0.48471     0.05884
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.70 kB
  Total+kin.     4.809       4.322       4.984      -0.131       0.390      -0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07992562 eV

  energy  without entropy=     -460.82967090  energy(sigma->0) =     -460.95479826
 
 d Force =-0.6820906E-01[-0.848E-01,-0.516E-01]  d Energy =-0.6820204E-01-0.702E-05
 d Force =-0.1520641E+00[-0.188E+00,-0.116E+00]  d Ewald  =-0.1520648E+00 0.623E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.079926  see above
  kinetic energy EKIN   =         8.726008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.11 K)
  nose potential ES     =        -9.005077
  nose kinetic   EPS    =         0.027875
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331118 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5764
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        804.96        797.73

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
     LOOP+:  cpu time    5.9798: real time    6.3507


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5384: real time    1.5387
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7143: real time    1.7535

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.6307274E-01  (-0.8706917E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0626070 magnetization 

  free energy =  -0.461016852846E+03  energy without entropy=  -0.460767751896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1128
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6878482E-05  (-0.6852295E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0626340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549

  free energy =  -0.461016859725E+03  energy without entropy=  -0.460767762408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9321: real time    0.9323
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0574: real time    1.0737

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1842454E-07  (-0.1170853E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0626340 magnetization 

  free energy =  -0.461016859743E+03  energy without entropy=  -0.460767758624E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.92330  -629.41383  -626.58796     1.26207     2.50879     0.51733
  Hartree     5.08310     4.74307     5.39184     0.44331     0.75841     0.32579
  E(xc)    -439.54806  -439.59679  -439.63821    -0.02070    -0.03867    -0.00839
  Local      21.92693    22.94729    20.83535    -1.90909    -2.47774    -0.89550
  n-local   377.65383   377.65383   377.65383     0.00000     0.00000     0.00000
  augment    17.16035    17.16035    17.16035     0.00000     0.00000     0.00000
  Kinetic   618.91929   622.73745   623.02982    -0.09878     0.81841     0.32057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36064     8.31988     9.93353    -0.32319     1.56921     0.25980
  in kB       2.93924     2.61244     3.11912    -0.10148     0.49273     0.08158
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.70 kB
  Total+kin.     4.801       4.309       4.990      -0.105       0.395       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01685974 eV

  energy  without entropy=     -460.76775862  energy(sigma->0) =     -460.89230918
 
 d Force =-0.6308278E-01[-0.794E-01,-0.468E-01]  d Energy =-0.6306587E-01-0.169E-04
 d Force =-0.1443730E+00[-0.180E+00,-0.109E+00]  d Ewald  =-0.1443736E+00 0.665E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.016860  see above
  kinetic energy EKIN   =         8.570804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.29 K)
  nose potential ES     =        -8.901233
  nose kinetic   EPS    =         0.017147
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330142 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5736
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        804.34        797.66

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    6.0082: real time    6.3823


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.4724: real time    1.4727
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6491: real time    1.6872

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.5715648E-01  (-0.8911699E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629075 magnetization 

  free energy =  -0.460959703242E+03  energy without entropy=  -0.460711730007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1228
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2906

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3647636E-05  (-0.3629115E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  0.7114

  free energy =  -0.460959706890E+03  energy without entropy=  -0.460711726937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1222
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8508: real time    0.8510
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9791: real time    1.0016

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1231956E-07  (-0.7387247E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629289 magnetization 

  free energy =  -0.460959706877E+03  energy without entropy=  -0.460711730701E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2264: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.78332  -629.39707  -626.60985     1.31258     2.51831     0.53984
  Hartree     5.18901     4.76595     5.33598     0.43003     0.75382     0.28530
  E(xc)    -439.56286  -439.60405  -439.65295    -0.02227    -0.03860    -0.00919
  Local      21.63948    22.88457    20.94763    -1.89005    -2.46428    -0.82411
  n-local   377.71482   377.71482   377.71482     0.00000     0.00000     0.00000
  augment    17.16269    17.16269    17.16269     0.00000     0.00000     0.00000
  Kinetic   618.93540   622.78802   623.10121    -0.05088     0.82065     0.33932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.38373     8.40344    10.08803    -0.22060     1.58989     0.33116
  in kB       2.94649     2.63868     3.16764    -0.06927     0.49923     0.10398
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.70 kB
  Total+kin.     4.794       4.299       5.001      -0.079       0.398       0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95970688 eV

  energy  without entropy=     -460.71173070  energy(sigma->0) =     -460.83571879
 
 d Force =-0.5717249E-01[-0.732E-01,-0.411E-01]  d Energy =-0.5715287E-01-0.196E-04
 d Force =-0.1348448E+00[-0.170E+00,-0.100E+00]  d Ewald  =-0.1348455E+00 0.635E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.959707  see above
  kinetic energy EKIN   =         8.446420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.43 K)
  nose potential ES     =        -8.824171
  nose kinetic   EPS    =         0.008090
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329367 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5928
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        804.80        797.85

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8832: real time    6.2839


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5308: real time    1.5311
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7062: real time    1.7484

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.5063114E-01  (-0.9709125E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0631842 magnetization 

  free energy =  -0.460909075748E+03  energy without entropy=  -0.460662180669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0613: real time    1.0619
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2424: real time    1.2761

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4690128E-05  (-0.4668086E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0632029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614

  free energy =  -0.460909080438E+03  energy without entropy=  -0.460662189855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8841: real time    0.8843
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0011: real time    1.0341

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3005880E-09  (-0.8261086E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0632029 magnetization 

  free energy =  -0.460909080439E+03  energy without entropy=  -0.460662185495E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.65275  -629.37891  -626.63477     1.36073     2.51758     0.55969
  Hartree     5.29597     4.78875     5.27443     0.41453     0.74696     0.24363
  E(xc)    -439.57701  -439.60953  -439.66714    -0.02388    -0.03835    -0.00990
  Local      21.35337    22.82153    21.07609    -1.86527    -2.44349    -0.74858
  n-local   377.77008   377.77008   377.77008     0.00000     0.00000     0.00000
  augment    17.16489    17.16489    17.16489     0.00000     0.00000     0.00000
  Kinetic   618.95164   622.83270   623.16612    -0.00001     0.82286     0.35653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39469     8.47801    10.23821    -0.11390     1.60557     0.40138
  in kB       2.94993     2.66209     3.21479    -0.03577     0.50415     0.12603
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.70 kB
  Total+kin.     4.791       4.292       5.018      -0.052       0.401       0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90908044 eV

  energy  without entropy=     -460.66218550  energy(sigma->0) =     -460.78563297
 
 d Force =-0.5062273E-01[-0.665E-01,-0.348E-01]  d Energy =-0.5062644E-01 0.371E-05
 d Force =-0.1238162E+00[-0.158E+00,-0.894E-01]  d Ewald  =-0.1238169E+00 0.699E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.909080  see above
  kinetic energy EKIN   =         8.355216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.59 K)
  nose potential ES     =        -8.776959
  nose kinetic   EPS    =         0.002034
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328789 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5696
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        804.92        798.40

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9340: real time    6.3559


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4799: real time    1.4802
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6565: real time    1.6971

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.4359357E-01  (-0.1026460E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0634395 magnetization 

  free energy =  -0.460865486870E+03  energy without entropy=  -0.460619622056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1187: real time    1.1189
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3086: real time    1.3262

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.3587252E-05  (-0.3592187E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0634501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.460865490457E+03  energy without entropy=  -0.460619621041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9090: real time    0.9093
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0338: real time    1.0511

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2446995E-08  (-0.6638328E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0634501 magnetization 

  free energy =  -0.460865490460E+03  energy without entropy=  -0.460619623817E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.53255  -629.35942  -626.66283     1.40623     2.50714     0.57654
  Hartree     5.40089     4.81162     5.21043     0.39708     0.73815     0.20078
  E(xc)    -439.59003  -439.61417  -439.68036    -0.02548    -0.03802    -0.01054
  Local      21.07311    22.75802    21.21753    -1.83494    -2.41609    -0.66865
  n-local   377.82126   377.82126   377.82126     0.00000     0.00000     0.00000
  augment    17.16688    17.16688    17.16688     0.00000     0.00000     0.00000
  Kinetic   618.96720   622.87082   623.22440     0.05329     0.82507     0.37243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39528     8.54352    10.38581    -0.00382     1.61625     0.47056
  in kB       2.95011     2.68266     3.26114    -0.00120     0.50750     0.14775
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.71 kB
  Total+kin.     4.790       4.289       5.041      -0.024       0.401       0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86549046 eV

  energy  without entropy=     -460.61962382  energy(sigma->0) =     -460.74255714
 
 d Force =-0.4362036E-01[-0.593E-01,-0.279E-01]  d Energy =-0.4358998E-01-0.304E-04
 d Force =-0.1116392E+00[-0.146E+00,-0.776E-01]  d Ewald  =-0.1116398E+00 0.552E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.865490  see above
  kinetic energy EKIN   =         8.298859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.84 K)
  nose potential ES     =        -8.761851
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328477 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5554
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        804.57        798.55

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9849: real time    6.3513


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4855: real time    1.4857
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6617: real time    1.7019

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3630014E-01  (-0.1183811E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0636641 magnetization 

  free energy =  -0.460829190321E+03  energy without entropy=  -0.460584284520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0716: real time    1.0719
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2826

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4557538E-05  (-0.4548680E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0636729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5891
  0.5891

  free energy =  -0.460829194879E+03  energy without entropy=  -0.460584292833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9042: real time    0.9044
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0463

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2337811E-07  (-0.8862199E-07)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0636729 magnetization 

  free energy =  -0.460829194902E+03  energy without entropy=  -0.460584289108E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.42353  -629.33852  -626.69408     1.44877     2.48757     0.59005
  Hartree     5.50585     4.83418     5.14103     0.37763     0.72766     0.15688
  E(xc)    -439.60141  -439.61899  -439.69205    -0.02705    -0.03765    -0.01115
  Local      20.79757    22.69437    21.37505    -1.79901    -2.38274    -0.58423
  n-local   377.86896   377.86896   377.86896     0.00000     0.00000     0.00000
  augment    17.16870    17.16870    17.16870     0.00000     0.00000     0.00000
  Kinetic   618.98244   622.90185   623.27570     0.10871     0.82689     0.38699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.38709     8.59906    10.53181     0.10905     1.62173     0.53853
  in kB       2.94754     2.70010     3.30698     0.03424     0.50922     0.16910
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.72 kB
  Total+kin.     4.795       4.291       5.071       0.005       0.400       0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82919490 eV

  energy  without entropy=     -460.58428911  energy(sigma->0) =     -460.70674201
 
 d Force =-0.3628791E-01[-0.519E-01,-0.207E-01]  d Energy =-0.3629556E-01 0.765E-05
 d Force =-0.9866083E-01[-0.132E+00,-0.649E-01]  d Ewald  =-0.9866132E-01 0.496E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1948


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.829195  see above
  kinetic energy EKIN   =         8.278443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.21 K)
  nose potential ES     =        -8.780239
  nose kinetic   EPS    =         0.002623
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328367 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5826
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        804.38        798.52

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    5.9179: real time    6.3319


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5473: real time    1.5475
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7228: real time    1.7641

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2878891E-01  (-0.1175573E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0638596 magnetization 

  free energy =  -0.460800405970E+03  energy without entropy=  -0.460556388547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0599
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2718

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6207770E-05  (-0.6204919E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0638619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  0.6382

  free energy =  -0.460800412177E+03  energy without entropy=  -0.460556389788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9318: real time    0.9321
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0540: real time    1.0769

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3225932E-07  (-0.9953730E-07)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0638619 magnetization 

  free energy =  -0.460800412210E+03  energy without entropy=  -0.460556393400E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.32637  -629.31606  -626.72849     1.48803     2.45949     0.59992
  Hartree     5.60808     4.85678     5.06928     0.35633     0.71585     0.11193
  E(xc)    -439.61065  -439.62481  -439.70185    -0.02854    -0.03730    -0.01176
  Local      20.53070    22.62998    21.54536    -1.75753    -2.34424    -0.49517
  n-local   377.90096   377.90096   377.90096     0.00000     0.00000     0.00000
  augment    17.17024    17.17024    17.17024     0.00000     0.00000     0.00000
  Kinetic   618.99690   622.92533   623.31994     0.16572     0.82819     0.40031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35838     8.63093    10.66396     0.22400     1.62199     0.60524
  in kB       2.93853     2.71011     3.34848     0.07034     0.50930     0.19004
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.73 kB
  Total+kin.     4.800       4.293       5.106       0.033       0.397       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80041221 eV

  energy  without entropy=     -460.55639340  energy(sigma->0) =     -460.67840281
 
 d Force =-0.2879397E-01[-0.444E-01,-0.132E-01]  d Energy =-0.2878269E-01-0.113E-04
 d Force =-0.8522724E-01[-0.119E+00,-0.515E-01]  d Ewald  =-0.8522743E-01 0.198E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.800412  see above
  kinetic energy EKIN   =         8.294489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.71 K)
  nose potential ES     =        -8.832626
  nose kinetic   EPS    =         0.010029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328520 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5426
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        803.67        798.16

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    6.0192: real time    6.3684


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5153: real time    1.5157
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6905: real time    1.7300

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.2137292E-01  (-0.9418869E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0640237 magnetization 

  free energy =  -0.460779039261E+03  energy without entropy=  -0.460535820175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0715: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4943827E-05  (-0.4921853E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0640227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982

  free energy =  -0.460779044205E+03  energy without entropy=  -0.460535830654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1082
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8963: real time    0.8965
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0172: real time    1.0335

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2647130E-07  (-0.8485307E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0640227 magnetization 

  free energy =  -0.460779044232E+03  energy without entropy=  -0.460535826619E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.24156  -629.29179  -626.76587     1.52369     2.42357     0.60585
  Hartree     5.70979     4.87896     4.99240     0.33314     0.70306     0.06614
  E(xc)    -439.61734  -439.63201  -439.70965    -0.02997    -0.03693    -0.01234
  Local      20.27094    22.56494    21.73119    -1.71046    -2.30132    -0.40147
  n-local   377.92731   377.92731   377.92731     0.00000     0.00000     0.00000
  augment    17.17155    17.17155    17.17155     0.00000     0.00000     0.00000
  Kinetic   619.01144   622.94099   623.35659     0.22400     0.82848     0.41230
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32063     8.64846    10.79202     0.34040     1.61686     0.67049
  in kB       2.92667     2.71561     3.38869     0.10688     0.50769     0.21053
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.75 kB
  Total+kin.     4.810       4.297       5.147       0.062       0.391       0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77904423 eV

  energy  without entropy=     -460.53582662  energy(sigma->0) =     -460.65743543
 
 d Force =-0.2135606E-01[-0.371E-01,-0.561E-02]  d Energy =-0.2136798E-01 0.119E-04
 d Force =-0.7169125E-01[-0.106E+00,-0.379E-01]  d Ewald  =-0.7169136E-01 0.106E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.779044  see above
  kinetic energy EKIN   =         8.346911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.33 K)
  nose potential ES     =        -8.918616
  nose kinetic   EPS    =         0.021860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328889 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5865
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        803.87        798.01

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.9522: real time    6.3510


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1205
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.4843: real time    1.4847
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6603: real time    1.7009

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1414315E-01  (-0.8495053E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0641613 magnetization 

  free energy =  -0.460764901057E+03  energy without entropy=  -0.460522394645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3955214E-05  (-0.3932279E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0641531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6097
  0.6097

  free energy =  -0.460764905012E+03  energy without entropy=  -0.460522395553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8453: real time    0.8455
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9750: real time    0.9896

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1890749E-07  (-0.7820826E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0641531 magnetization 

  free energy =  -0.460764905031E+03  energy without entropy=  -0.460522398335E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3357
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.16949  -629.26538  -626.80595     1.55541     2.38053     0.60757
  Hartree     5.80819     4.90120     4.91363     0.30830     0.68961     0.01961
  E(xc)    -439.62129  -439.64040  -439.71568    -0.03134    -0.03650    -0.01286
  Local      20.02194    22.49821    21.92873    -1.65800    -2.25488    -0.30304
  n-local   377.94938   377.94938   377.94938     0.00000     0.00000     0.00000
  augment    17.17261    17.17261    17.17261     0.00000     0.00000     0.00000
  Kinetic   619.02621   622.94891   623.38567     0.28308     0.82757     0.42288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27606     8.65304    10.91689     0.45745     1.60632     0.73416
  in kB       2.91268     2.71705     3.42790     0.14364     0.50438     0.23052
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.77 kB
  Total+kin.     4.825       4.305       5.194       0.091       0.384       0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76490503 eV

  energy  without entropy=     -460.52239834  energy(sigma->0) =     -460.64365168
 
 d Force =-0.1415671E-01[-0.301E-01, 0.177E-02]  d Energy =-0.1413920E-01-0.175E-04
 d Force =-0.5840325E-01[-0.925E-01,-0.243E-01]  d Ewald  =-0.5840326E-01 0.636E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.764905  see above
  kinetic energy EKIN   =         8.435032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.07 K)
  nose potential ES     =        -9.036915
  nose kinetic   EPS    =         0.037270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329517 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5725
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        804.53        796.41

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
     LOOP+:  cpu time    5.8729: real time    6.2547


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5520: real time    1.5527
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7298: real time    1.7634

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7324704E-02  (-0.8853081E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642684 magnetization 

  free energy =  -0.460757580308E+03  energy without entropy=  -0.460515682263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0710: real time    1.0715
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6888263E-05  (-0.6862283E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.460757587196E+03  energy without entropy=  -0.460515695464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9188: real time    0.9190
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0455: real time    1.0617

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4346066E-07  (-0.1151463E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642568 magnetization 

  free energy =  -0.460757587240E+03  energy without entropy=  -0.460515690738E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.11040  -629.23643  -626.84831     1.58289     2.33111     0.60480
  Hartree     5.90542     4.92309     4.83058     0.28180     0.67594    -0.02745
  E(xc)    -439.62251  -439.64921  -439.72023    -0.03268    -0.03595    -0.01325
  Local      19.78197    22.42959    22.14001    -1.60012    -2.20587    -0.19998
  n-local   377.96432   377.96432   377.96432     0.00000     0.00000     0.00000
  augment    17.17347    17.17347    17.17347     0.00000     0.00000     0.00000
  Kinetic   619.04227   622.94903   623.40680     0.34257     0.82497     0.43182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.22304     8.64236    11.03514     0.57445     1.59021     0.79594
  in kB       2.89603     2.71370     3.46503     0.18038     0.49932     0.24992
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.80 kB
  Total+kin.     4.845       4.316       5.248       0.119       0.375       0.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75758724 eV

  energy  without entropy=     -460.51569074  energy(sigma->0) =     -460.63663899
 
 d Force =-0.7332626E-02[-0.235E-01, 0.881E-02]  d Energy =-0.7317791E-02-0.148E-04
 d Force =-0.4569078E-01[-0.802E-01,-0.112E-01]  d Ewald  =-0.4569073E-01-0.544E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.757587  see above
  kinetic energy EKIN   =         8.557585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.88 K)
  nose potential ES     =        -9.185347
  nose kinetic   EPS    =         0.054992
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330358 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3810: real time    0.5886
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        803.98        796.76

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
     LOOP+:  cpu time    6.0247: real time    6.4138


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5355: real time    1.5357
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7109: real time    1.7493

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.9631221E-03  (-0.8759253E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0643448 magnetization 

  free energy =  -0.460756624074E+03  energy without entropy=  -0.460515236254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0594: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2561: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6154669E-05  (-0.6149945E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0643265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.460756630229E+03  energy without entropy=  -0.460515237382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1186
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9519: real time    0.9521
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0803: real time    1.0982

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4931007E-07  (-0.9893891E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0643265 magnetization 

  free energy =  -0.460756630278E+03  energy without entropy=  -0.460515240928E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.06440  -629.20447  -626.89238     1.60577     2.27610     0.59734
  Hartree     5.99925     4.94485     4.74633     0.25371     0.66235    -0.07505
  E(xc)    -439.62132  -439.65746  -439.72341    -0.03402    -0.03524    -0.01344
  Local      19.55387    22.35806    22.36096    -1.53689    -2.15516    -0.09217
  n-local   377.97472   377.97472   377.97472     0.00000     0.00000     0.00000
  augment    17.17404    17.17404    17.17404     0.00000     0.00000     0.00000
  Kinetic   619.05997   622.94167   623.42014     0.40206     0.82032     0.43892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16462     8.61992    11.14889     0.69063     1.56838     0.85561
  in kB       2.87769     2.70665     3.50075     0.21686     0.49247     0.26866
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.84 kB
  Total+kin.     4.869       4.330       5.307       0.146       0.364       0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75663028 eV

  energy  without entropy=     -460.51524093  energy(sigma->0) =     -460.63593560
 
 d Force =-0.9777998E-03[-0.174E-01, 0.154E-01]  d Energy =-0.9569616E-03-0.208E-04
 d Force =-0.3387955E-01[-0.689E-01, 0.117E-02]  d Ewald  =-0.3387947E-01-0.793E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.756630  see above
  kinetic energy EKIN   =         8.712672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.70 K)
  nose potential ES     =        -9.360887
  nose kinetic   EPS    =         0.073442
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331403 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5771
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        803.59        796.52

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.0292: real time    6.4166


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4935: real time    1.4941
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6691: real time    1.7086

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4712023E-02  (-0.8819589E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0643849 magnetization 

  free energy =  -0.460761342252E+03  energy without entropy=  -0.460520348241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0797: real time    1.0800
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2882

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5048145E-05  (-0.5016667E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0643621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5796
  0.5796

  free energy =  -0.460761347300E+03  energy without entropy=  -0.460520358719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8364: real time    0.8368
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9595: real time    0.9894

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3029982E-07  (-0.9249920E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0643621 magnetization 

  free energy =  -0.460761347330E+03  energy without entropy=  -0.460520354417E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.03147  -629.16904  -626.93745     1.62374     2.21633     0.58498
  Hartree     6.09147     4.96621     4.65900     0.22411     0.64923    -0.12289
  E(xc)    -439.61828  -439.66421  -439.72502    -0.03538    -0.03437    -0.01335
  Local      19.33610    22.28320    22.59252    -1.46843    -2.10367     0.02018
  n-local   377.97747   377.97747   377.97747     0.00000     0.00000     0.00000
  augment    17.17433    17.17433    17.17433     0.00000     0.00000     0.00000
  Kinetic   619.08032   622.92728   623.42533     0.46114     0.81299     0.44379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.09844     8.58374    11.25468     0.80519     1.54051     0.91271
  in kB       2.85691     2.69529     3.53396     0.25283     0.48372     0.28659
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.87 kB
  Total+kin.     4.898       4.346       5.370       0.172       0.350       0.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76134733 eV

  energy  without entropy=     -460.52035442  energy(sigma->0) =     -460.64085087
 
 d Force = 0.4692617E-02[-0.121E-01, 0.215E-01]  d Energy = 0.4717052E-02-0.244E-04
 d Force =-0.2329271E-01[-0.590E-01, 0.124E-01]  d Ewald  =-0.2329213E-01-0.580E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.761347  see above
  kinetic energy EKIN   =         8.897564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.44 K)
  nose potential ES     =        -9.559705
  nose kinetic   EPS    =         0.090865
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332624 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5893
    FEWALD:  cpu time    0.0235: real time    0.0250

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        803.79        797.30

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.8851: real time    6.2851


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5635: real time    1.5640
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7397: real time    1.7787

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9453586E-02  (-0.9909846E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0643931 magnetization 

  free energy =  -0.460770800886E+03  energy without entropy=  -0.460530095309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0274
     EDDAV:  cpu time    1.0617: real time    1.0620
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2721

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8524156E-05  (-0.8500502E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0643745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  0.6382

  free energy =  -0.460770809410E+03  energy without entropy=  -0.460530100164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1146
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9410: real time    0.9414
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0634: real time    1.0852

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7097560E-07  (-0.1273643E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0643745 magnetization 

  free energy =  -0.460770809481E+03  energy without entropy=  -0.460530104224E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.01145  -629.12968  -626.98261     1.63649     2.15263     0.56760
  Hartree     6.18004     4.98757     4.57159     0.19321     0.63696    -0.17090
  E(xc)    -439.61415  -439.66893  -439.72470    -0.03677    -0.03338    -0.01297
  Local      19.13114    22.20390    22.83024    -1.39504    -2.05241     0.13697
  n-local   377.98025   377.98025   377.98025     0.00000     0.00000     0.00000
  augment    17.17442    17.17442    17.17442     0.00000     0.00000     0.00000
  Kinetic   619.10405   622.90681   623.42283     0.51947     0.80261     0.44614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.03280     8.54286    11.36052     0.91737     1.50641     0.96684
  in kB       2.83629     2.68245     3.56720     0.28805     0.47301     0.30359
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.91 kB
  Total+kin.     4.932       4.368       5.440       0.197       0.335       0.236


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77080948 eV

  energy  without entropy=     -460.53010422  energy(sigma->0) =     -460.65045685
 
 d Force = 0.9458926E-02[-0.778E-02, 0.267E-01]  d Energy = 0.9462151E-02-0.322E-05
 d Force =-0.1422470E-01[-0.508E-01, 0.223E-01]  d Ewald  =-0.1422383E-01-0.865E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.770809  see above
  kinetic energy EKIN   =         9.108579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.00 K)
  nose potential ES     =        -9.777237
  nose kinetic   EPS    =         0.105501
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333967 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5582
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        803.91        797.46

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    6.0512: real time    6.4256


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5341: real time    1.5345
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7093: real time    1.7463

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1325205E-01  (-0.9923847E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0643952 magnetization 

  free energy =  -0.460784061459E+03  energy without entropy=  -0.460543526029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1090
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0933: real time    1.0935
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2800: real time    1.2956

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6938229E-05  (-0.6907851E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0643666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6484
  0.6484

  free energy =  -0.460784068397E+03  energy without entropy=  -0.460543540735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1081
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9970: real time    0.9972
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1128: real time    1.1344

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4272442E-07  (-0.1141749E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0643666 magnetization 

  free energy =  -0.460784068440E+03  energy without entropy=  -0.460543535224E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -623.00407  -629.08592  -627.02682     1.64373     2.08588     0.54507
  Hartree     6.26671     5.00879     4.48280     0.16110     0.62599    -0.21874
  E(xc)    -439.60980  -439.67161  -439.72218    -0.03814    -0.03231    -0.01235
  Local      18.93720    22.11975    23.07386    -1.31696    -2.00248     0.25780
  n-local   377.97889   377.97889   377.97889     0.00000     0.00000     0.00000
  augment    17.17433    17.17433    17.17433     0.00000     0.00000     0.00000
  Kinetic   619.13241   622.88085   623.41268     0.57664     0.78863     0.44556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96418     8.49359    11.46207     1.02638     1.46572     1.01734
  in kB       2.81475     2.66698     3.59908     0.32228     0.46023     0.31944
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.96 kB
  Total+kin.     4.969       4.392       5.513       0.221       0.317       0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78406844 eV

  energy  without entropy=     -460.54353522  energy(sigma->0) =     -460.66380183
 
 d Force = 0.1321188E-01[-0.451E-02, 0.309E-01]  d Energy = 0.1325896E-01-0.471E-04
 d Force =-0.6929236E-02[-0.444E-01, 0.305E-01]  d Ewald  =-0.6928024E-02-0.121E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.784068  see above
  kinetic energy EKIN   =         9.341096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.22 K)
  nose potential ES     =       -10.008274
  nose kinetic   EPS    =         0.115779
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335468 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5645
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        804.49        797.46

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    6.0926: real time    6.4509


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5180: real time    1.5185
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.6936: real time    1.7329

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1584607E-01  (-0.1028151E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0643792 magnetization 

  free energy =  -0.460799914467E+03  energy without entropy=  -0.460559443116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0724: real time    1.0728
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7068669E-05  (-0.7036843E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0643481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.460799921536E+03  energy without entropy=  -0.460559445924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1183
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9411: real time    0.9413
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0534: real time    1.0903

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6940581E-07  (-0.1288540E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0643481 magnetization 

  free energy =  -0.460799921605E+03  energy without entropy=  -0.460559450647E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2944: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.00894  -629.03740  -627.06885     1.64520     2.01699     0.51739
  Hartree     6.34942     5.03013     4.39555     0.12807     0.61672    -0.26620
  E(xc)    -439.60600  -439.67276  -439.71754    -0.03943    -0.03118    -0.01155
  Local      18.75646    22.02998    23.31861    -1.23467    -1.95512     0.38220
  n-local   377.97653   377.97653   377.97653     0.00000     0.00000     0.00000
  augment    17.17416    17.17416    17.17416     0.00000     0.00000     0.00000
  Kinetic   619.16623   622.85076   623.39537     0.63223     0.77080     0.44182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89637     8.43991    11.56234     1.13140     1.41821     1.06365
  in kB       2.79346     2.65013     3.63057     0.35526     0.44532     0.33399
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.01 kB
  Total+kin.     5.010       4.420       5.590       0.243       0.296       0.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79992160 eV

  energy  without entropy=     -460.55945065  energy(sigma->0) =     -460.67968613
 
 d Force = 0.1586654E-01[-0.235E-02, 0.341E-01]  d Energy = 0.1585317E-01 0.134E-04
 d Force =-0.1625531E-02[-0.400E-01, 0.368E-01]  d Ewald  =-0.1623735E-02-0.180E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.799922  see above
  kinetic energy EKIN   =         9.589514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.94 K)
  nose potential ES     =       -10.247077
  nose kinetic   EPS    =         0.120497
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336988 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5425
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        804.38        797.30

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    5.9820: real time    6.3615


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5770: real time    1.5773
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7526: real time    1.7876

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1726104E-01  (-0.1136297E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0643535 magnetization 

  free energy =  -0.460817182575E+03  energy without entropy=  -0.460576656050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1078
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0482: real time    1.0484
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0056: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2272: real time    1.2508

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8890915E-05  (-0.8871314E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0643164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.460817191466E+03  energy without entropy=  -0.460576671091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9388: real time    0.9390
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0645: real time    1.0925

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7520021E-07  (-0.1403348E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0643164 magnetization 

  free energy =  -0.460817191541E+03  energy without entropy=  -0.460576666176E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2262: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.02554  -628.98384  -627.10732     1.64068     1.94687     0.48457
  Hartree     6.42988     5.05125     4.30894     0.09417     0.60955    -0.31284
  E(xc)    -439.60327  -439.67320  -439.71128    -0.04058    -0.03003    -0.01062
  Local      18.58674    21.93472    23.56345    -1.14836    -1.91158     0.50946
  n-local   377.96749   377.96749   377.96749     0.00000     0.00000     0.00000
  augment    17.17389    17.17389    17.17389     0.00000     0.00000     0.00000
  Kinetic   619.20702   622.81682   623.37104     0.68569     0.74879     0.43452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82472     8.37564    11.65472     1.23160     1.36361     1.10510
  in kB       2.77096     2.62995     3.65958     0.38672     0.42817     0.34700
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.06 kB
  Total+kin.     5.051       4.448       5.667       0.264       0.273       0.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81719154 eV

  energy  without entropy=     -460.57666618  energy(sigma->0) =     -460.69692886
 
 d Force = 0.1727429E-01[-0.154E-02, 0.361E-01]  d Energy = 0.1726994E-01 0.435E-05
 d Force = 0.1517004E-02[-0.379E-01, 0.410E-01]  d Ewald  = 0.1518613E-02-0.161E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.817192  see above
  kinetic energy EKIN   =         9.847161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.95 K)
  nose potential ES     =       -10.487514
  nose kinetic   EPS    =         0.118988
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338557 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3740: real time    0.5493
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        804.30        796.68

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    6.0504: real time    6.4062


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5438: real time    1.5441
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7193: real time    1.7600

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1735205E-01  (-0.1162936E-03)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0643104 magnetization 

  free energy =  -0.460834543517E+03  energy without entropy=  -0.460593856005E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0274
     EDDAV:  cpu time    1.0807: real time    1.0819
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2711: real time    1.2886

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6951309E-05  (-0.6913741E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0642785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890

  free energy =  -0.460834550469E+03  energy without entropy=  -0.460593855700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0060: real time    1.0069
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1345: real time    1.1526

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5542233E-07  (-0.1230837E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0642785 magnetization 

  free energy =  -0.460834550524E+03  energy without entropy=  -0.460593862013E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.05324  -628.92511  -627.14073     1.63004     1.87645     0.44675
  Hartree     6.50635     5.07203     4.22582     0.05961     0.60475    -0.35859
  E(xc)    -439.60173  -439.67378  -439.70434    -0.04151    -0.02887    -0.00959
  Local      18.42948    21.83386    23.80342    -1.05858    -1.87300     0.63908
  n-local   377.95788   377.95788   377.95788     0.00000     0.00000     0.00000
  augment    17.17360    17.17360    17.17360     0.00000     0.00000     0.00000
  Kinetic   619.25554   622.78097   623.34024     0.73670     0.72252     0.42367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75638     8.30796    11.74440     1.32627     1.30185     1.14131
  in kB       2.74950     2.60869     3.68773     0.41645     0.40878     0.35837
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.10 kB
  Total+kin.     5.093       4.477       5.745       0.283       0.248       0.283


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83455052 eV

  energy  without entropy=     -460.59386201  energy(sigma->0) =     -460.71420627
 
 d Force = 0.1735555E-01[-0.201E-02, 0.367E-01]  d Energy = 0.1735898E-01-0.343E-05
 d Force = 0.2387803E-02[-0.381E-01, 0.429E-01]  d Ewald  = 0.2390121E-02-0.232E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2149


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.834551  see above
  kinetic energy EKIN   =        10.106410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.00 K)
  nose potential ES     =       -10.723230
  nose kinetic   EPS    =         0.111240
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340130 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.5676
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6395.04 KBytes
  max/ min on nodes  :        804.73        796.80

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    6.1184: real time    6.4894


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5159: real time    1.5162
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6907: real time    1.7293

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1611338E-01  (-0.1175556E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0642783 magnetization 

  free energy =  -0.460850663844E+03  energy without entropy=  -0.460609696087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1111: real time    0.1273
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1096: real time    1.1101
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3132: real time    1.3316

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.7746928E-05  (-0.7725765E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0642409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863

  free energy =  -0.460850671591E+03  energy without entropy=  -0.460609714263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1220: real time    1.1223
       DOS:  cpu time    0.0022: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2804

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1024869E-06  (-0.1587072E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0642409 magnetization 

  free energy =  -0.460850671693E+03  energy without entropy=  -0.460609707443E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2956
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.09132  -628.86127  -627.16745     1.61320     1.80666     0.40413
  Hartree     6.58005     5.09300     4.14596     0.02467     0.60262    -0.40292
  E(xc)    -439.60120  -439.67517  -439.69780    -0.04218    -0.02767    -0.00849
  Local      18.28278    21.72686    24.03660    -0.96594    -1.84052     0.76996
  n-local   377.94508   377.94508   377.94508     0.00000     0.00000     0.00000
  augment    17.17333    17.17333    17.17333     0.00000     0.00000     0.00000
  Kinetic   619.31313   622.74432   623.30300     0.78467     0.69177     0.40913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69036     8.23467    11.82723     1.41442     1.23285     1.17181
  in kB       2.72877     2.58568     3.71374     0.44413     0.38711     0.36795
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.15 kB
  Total+kin.     5.133       4.505       5.821       0.300       0.221       0.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85067169 eV

  energy  without entropy=     -460.60970744  energy(sigma->0) =     -460.73018957
 
 d Force = 0.1612392E-01[-0.381E-02, 0.361E-01]  d Energy = 0.1612117E-01 0.275E-05
 d Force = 0.9617156E-03[-0.406E-01, 0.425E-01]  d Ewald  = 0.9644566E-03-0.274E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.850672  see above
  kinetic energy EKIN   =        10.358914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.85 K)
  nose potential ES     =       -10.947827
  nose kinetic   EPS    =         0.097938
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341646 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5414
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6395.39 KBytes
  max/ min on nodes  :        804.96        796.99

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    6.2343: real time    6.6128


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5759: real time    1.5761
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7525: real time    1.7940

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1356693E-01  (-0.1302749E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0642396 magnetization 

  free energy =  -0.460864238518E+03  energy without entropy=  -0.460622890906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1217
    SETDIJ:  cpu time    0.0259: real time    0.0267
     EDDAV:  cpu time    1.0840: real time    1.0842
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2700: real time    1.3004

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9359934E-05  (-0.9312804E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0642137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6326
  0.6326

  free energy =  -0.460864247878E+03  energy without entropy=  -0.460622898814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1068
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9687: real time    0.9691
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0837: real time    1.1053

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.6367873E-07  (-0.1559123E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0642137 magnetization 

  free energy =  -0.460864247941E+03  energy without entropy=  -0.460622902841E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.13895  -628.79258  -627.18583     1.59018     1.73836     0.35703
  Hartree     6.64943     5.11317     4.07145    -0.01047     0.60352    -0.44559
  E(xc)    -439.60134  -439.67771  -439.69253    -0.04261    -0.02642    -0.00732
  Local      18.14786    21.61481    24.25867    -0.87110    -1.81540     0.90100
  n-local   377.94155   377.94155   377.94155     0.00000     0.00000     0.00000
  augment    17.17317    17.17317    17.17317     0.00000     0.00000     0.00000
  Kinetic   619.38010   622.70932   623.25949     0.82950     0.65657     0.39112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64033     8.17023    11.91448     1.49550     1.15663     1.19625
  in kB       2.71306     2.56545     3.74114     0.46959     0.36318     0.37562
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.20 kB
  Total+kin.     5.175       4.536       5.895       0.315       0.192       0.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86424794 eV

  energy  without entropy=     -460.62290284  energy(sigma->0) =     -460.74357539
 
 d Force = 0.1358694E-01[-0.689E-02, 0.341E-01]  d Energy = 0.1357625E-01 0.107E-04
 d Force =-0.2688513E-02[-0.452E-01, 0.398E-01]  d Ewald  =-0.2684841E-02-0.367E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1927


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.864248  see above
  kinetic energy EKIN   =        10.595831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.21 K)
  nose potential ES     =       -11.155078
  nose kinetic   EPS    =         0.080439
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343056 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5606
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        804.65        797.23

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    6.1030: real time    6.4677


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5512: real time    1.5515
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7270: real time    1.7646

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9845293E-02  (-0.1284096E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0642349 magnetization 

  free energy =  -0.460874093171E+03  energy without entropy=  -0.460632257227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1121
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0835: real time    1.0838
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.2760: real time    1.2923

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7293755E-05  (-0.7284575E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0642038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709

  free energy =  -0.460874100465E+03  energy without entropy=  -0.460632274284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1190
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9066: real time    0.9068
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0342: real time    1.0552

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6659911E-07  (-0.1320798E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0642038 magnetization 

  free energy =  -0.460874100531E+03  energy without entropy=  -0.460632268870E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1227: real time    0.1227
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.19525  -628.71958  -627.19412     1.56111     1.67243     0.30588
  Hartree     6.71538     5.13339     4.00319    -0.04546     0.60770    -0.48617
  E(xc)    -439.60176  -439.68140  -439.68899    -0.04287    -0.02508    -0.00606
  Local      18.02319    21.49736    24.46623    -0.77491    -1.79873     1.03097
  n-local   377.94659   377.94659   377.94659     0.00000     0.00000     0.00000
  augment    17.17313    17.17313    17.17313     0.00000     0.00000     0.00000
  Kinetic   619.45704   622.67718   623.21061     0.87057     0.61704     0.36980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60682     8.11518    12.00516     1.56845     1.07335     1.21442
  in kB       2.70254     2.54816     3.76961     0.49249     0.33703     0.38133
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.25 kB
  Total+kin.     5.215       4.566       5.967       0.328       0.161       0.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87410053 eV

  energy  without entropy=     -460.63226887  energy(sigma->0) =     -460.75318470
 
 d Force = 0.9884025E-02[-0.110E-01, 0.308E-01]  d Energy = 0.9852590E-02 0.314E-04
 d Force =-0.8419254E-02[-0.518E-01, 0.350E-01]  d Ewald  =-0.8415213E-02-0.404E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.874101  see above
  kinetic energy EKIN   =        10.808314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.81 K)
  nose potential ES     =       -11.339139
  nose kinetic   EPS    =         0.060633
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344293 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5858
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.59 KBytes
  max/ min on nodes  :        804.49        796.56

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    6.0301: real time    6.4062


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5509: real time    1.5512
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7271: real time    1.7673

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.5145656E-02  (-0.1240778E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642374 magnetization 

  free energy =  -0.460879246121E+03  energy without entropy=  -0.460636831810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1082
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0838: real time    1.0840
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2860

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6202344E-05  (-0.6147945E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299

  free energy =  -0.460879252323E+03  energy without entropy=  -0.460636830434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1059
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0204: real time    1.0207
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1433: real time    1.1560

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2409661E-07  (-0.1302573E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642099 magnetization 

  free energy =  -0.460879252347E+03  energy without entropy=  -0.460636836329E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2272: real time    0.2306
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.25929  -628.64304  -627.19066     1.52621     1.60963     0.25123
  Hartree     6.77704     5.15215     3.94187    -0.07993     0.61532    -0.52435
  E(xc)    -439.60233  -439.68607  -439.68718    -0.04303    -0.02357    -0.00470
  Local      17.90933    21.37643    24.65641    -0.67844    -1.79138     1.15842
  n-local   377.94470   377.94470   377.94470     0.00000     0.00000     0.00000
  augment    17.17319    17.17319    17.17319     0.00000     0.00000     0.00000
  Kinetic   619.54333   622.65086   623.15605     0.90797     0.57330     0.34573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.57447     8.05673    12.08289     1.63278     0.98329     1.22632
  in kB       2.69238     2.52981     3.79402     0.51269     0.30875     0.38506
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.29 kB
  Total+kin.     5.247       4.592       6.030       0.340       0.129       0.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87925235 eV

  energy  without entropy=     -460.63683633  energy(sigma->0) =     -460.75804434
 
 d Force = 0.5148155E-02[-0.162E-01, 0.265E-01]  d Energy = 0.5151816E-02-0.366E-05
 d Force =-0.1596134E-01[-0.602E-01, 0.282E-01]  d Ewald  =-0.1595679E-01-0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1921


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.879252  see above
  kinetic energy EKIN   =        10.987923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.39 K)
  nose potential ES     =       -11.494773
  nose kinetic   EPS    =         0.040738
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345364 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.5766
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        804.45        796.84

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time    6.1299: real time    6.5018


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5946: real time    1.5948
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7707: real time    1.8066

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4866816E-03  (-0.1250579E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642615 magnetization 

  free energy =  -0.460878765642E+03  energy without entropy=  -0.460635670293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8394449E-05  (-0.8366831E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7000
  0.7000

  free energy =  -0.460878774036E+03  energy without entropy=  -0.460635682228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9867: real time    0.9869
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1170: real time    1.1298

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7516110E-07  (-0.1519333E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642386 magnetization 

  free energy =  -0.460878774111E+03  energy without entropy=  -0.460635680213E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.33013  -628.56403  -627.17386     1.48584     1.55069     0.19376
  Hartree     6.83468     5.17059     3.88934    -0.11350     0.62638    -0.55974
  E(xc)    -439.60329  -439.69144  -439.68687    -0.04310    -0.02187    -0.00319
  Local      17.80559    21.25185    24.82480    -0.58272    -1.79399     1.28191
  n-local   377.95523   377.95523   377.95523     0.00000     0.00000     0.00000
  augment    17.17340    17.17340    17.17340     0.00000     0.00000     0.00000
  Kinetic   619.63857   622.63160   623.09736     0.94112     0.52574     0.31936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56256     8.01571    12.16790     1.68764     0.88695     1.23209
  in kB       2.68864     2.51693     3.82072     0.52992     0.27850     0.38688
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      5.33 kB
  Total+kin.     5.276       4.617       6.087       0.349       0.096       0.293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87877411 eV

  energy  without entropy=     -460.63568021  energy(sigma->0) =     -460.75722716
 
 d Force =-0.5248071E-03[-0.222E-01, 0.212E-01]  d Energy =-0.4782361E-03-0.466E-04
 d Force =-0.2496430E-01[-0.698E-01, 0.199E-01]  d Ewald  =-0.2495929E-01-0.501E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.878774  see above
  kinetic energy EKIN   =        11.127072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.71 K)
  nose potential ES     =       -11.617550
  nose kinetic   EPS    =         0.023020
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346232 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5943
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        804.61        796.09

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time    6.1287: real time    6.5245


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5512: real time    1.5516
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7268: real time    1.7623

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6811208E-02  (-0.1280303E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0643143 magnetization 

  free energy =  -0.460871962828E+03  energy without entropy=  -0.460628104070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0964: real time    1.0966
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2885: real time    1.3065

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8563236E-05  (-0.8493026E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0642992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6000
  0.6000

  free energy =  -0.460871971391E+03  energy without entropy=  -0.460628109126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9623: real time    0.9625
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0809: real time    1.1089

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3826244E-07  (-0.1687266E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0642992 magnetization 

  free energy =  -0.460871971430E+03  energy without entropy=  -0.460628113582E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.40683  -628.48388  -627.14233     1.44046     1.49621     0.13425
  Hartree     6.88780     5.18665     3.84551    -0.14605     0.64086    -0.59190
  E(xc)    -439.60533  -439.69733  -439.68775    -0.04308    -0.01998    -0.00154
  Local      17.71239    21.12657    24.96956    -0.48879    -1.80689     1.39967
  n-local   377.97076   377.97076   377.97076     0.00000     0.00000     0.00000
  augment    17.17386    17.17386    17.17386     0.00000     0.00000     0.00000
  Kinetic   619.74129   622.62261   623.03427     0.97052     0.47455     0.29140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56247     7.98775    12.25241     1.73306     0.78475     1.23188
  in kB       2.68861     2.50815     3.84725     0.54418     0.24641     0.38681
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      5.36 kB
  Total+kin.     5.297       4.639       6.136       0.357       0.062       0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87197143 eV

  energy  without entropy=     -460.62811358  energy(sigma->0) =     -460.75004251
 
 d Force =-0.6803064E-02[-0.287E-01, 0.151E-01]  d Energy =-0.6802682E-02-0.382E-06
 d Force =-0.3499071E-01[-0.802E-01, 0.103E-01]  d Ewald  =-0.3498489E-01-0.582E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.871971  see above
  kinetic energy EKIN   =        11.219747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.59 K)
  nose potential ES     =       -11.704041
  nose kinetic   EPS    =         0.009498
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346768 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5832
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6396.95 KBytes
  max/ min on nodes  :        804.30        797.03

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0903: real time    6.4871


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1173
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5196: real time    1.5199
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6956: real time    1.7339

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1343282E-01  (-0.1346366E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0643994 magnetization 

  free energy =  -0.460858538573E+03  energy without entropy=  -0.460613830298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1102
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0855: real time    1.0857
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2715: real time    1.2899

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5600594E-05  (-0.5581011E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0643792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7274
  0.7274

  free energy =  -0.460858544174E+03  energy without entropy=  -0.460613844017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8609: real time    0.8615
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9856: real time    0.9999

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1191438E-07  (-0.1106126E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0643792 magnetization 

  free energy =  -0.460858544186E+03  energy without entropy=  -0.460613839611E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.48846  -628.40417  -627.09488     1.39060     1.44668     0.07359
  Hartree     6.93629     5.20169     3.81230    -0.17714     0.65875    -0.62042
  E(xc)    -439.60941  -439.70362  -439.68966    -0.04298    -0.01803     0.00028
  Local      17.62962    21.00053    25.08681    -0.39791    -1.83036     1.51011
  n-local   377.98827   377.98827   377.98827     0.00000     0.00000     0.00000
  augment    17.17450    17.17450    17.17450     0.00000     0.00000     0.00000
  Kinetic   619.85013   622.62523   622.96773     0.99593     0.42026     0.26239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56943     7.97094    12.33358     1.76851     0.67730     1.22595
  in kB       2.69080     2.50287     3.87274     0.55531     0.21267     0.38495
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      5.38 kB
  Total+kin.     5.308       4.656       6.173       0.363       0.028       0.283


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85854419 eV

  energy  without entropy=     -460.61383961  energy(sigma->0) =     -460.73619190
 
 d Force =-0.1343494E-01[-0.355E-01, 0.860E-02]  d Energy =-0.1342724E-01-0.769E-05
 d Force =-0.4552226E-01[-0.910E-01,-0.514E-04]  d Ewald  =-0.4551597E-01-0.629E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.858544  see above
  kinetic energy EKIN   =        11.261842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.90 K)
  nose potential ES     =       -11.751962
  nose kinetic   EPS    =         0.001663
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347002 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5607
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        803.98        797.46

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time    5.9380: real time    6.2914


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5725: real time    1.5728
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7486: real time    1.7846

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2023498E-01  (-0.1393143E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0644843 magnetization 

  free energy =  -0.460838309196E+03  energy without entropy=  -0.460592681496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1094
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0711: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2748

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8662544E-05  (-0.8611499E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0644798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.6085

  free energy =  -0.460838317858E+03  energy without entropy=  -0.460592690037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1065: real time    0.1260
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0421: real time    1.0429
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1766: real time    1.1982

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4885260E-07  (-0.1645724E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0644798 magnetization 

  free energy =  -0.460838317907E+03  energy without entropy=  -0.460592692996E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.57419  -628.32670  -627.03061     1.33693     1.40247     0.01274
  Hartree     6.97958     5.21377     3.78898    -0.20650     0.67982    -0.64514
  E(xc)    -439.61632  -439.71020  -439.69247    -0.04283    -0.01616     0.00221
  Local      17.55785    20.87698    25.17608    -0.31135    -1.86422     1.61177
  n-local   378.01523   378.01523   378.01523     0.00000     0.00000     0.00000
  augment    17.17530    17.17530    17.17530     0.00000     0.00000     0.00000
  Kinetic   619.96312   622.64243   622.89707     1.01799     0.36335     0.23309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58908     7.97531    12.41809     1.79423     0.56526     1.21468
  in kB       2.69697     2.50424     3.89928     0.56339     0.17749     0.38141
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.36 kB
  total pressure  =      5.39 kB
  Total+kin.     5.309       4.670       6.202       0.368      -0.006       0.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83831791 eV

  energy  without entropy=     -460.59269300  energy(sigma->0) =     -460.71550545
 
 d Force =-0.2023461E-01[-0.423E-01, 0.184E-02]  d Energy =-0.2022628E-01-0.833E-05
 d Force =-0.5602751E-01[-0.102E+00,-0.106E-01]  d Ewald  =-0.5602045E-01-0.706E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1447: real time    0.3302


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.838318  see above
  kinetic energy EKIN   =        11.251409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.58 K)
  nose potential ES     =       -11.760275
  nose kinetic   EPS    =         0.000271
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346913 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5822
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        804.02        797.62

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    6.1617: real time    6.6819


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.5917: real time    1.5924
       DOS:  cpu time    0.0025: real time    0.0040
    CHARGE:  cpu time    0.0600: real time    0.0617
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7676: real time    1.8125

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2695114E-01  (-0.1341954E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0646048 magnetization 

  free energy =  -0.460811366714E+03  energy without entropy=  -0.460564755264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0834: real time    1.0839
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2915

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7132601E-05  (-0.7098579E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0646088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006

  free energy =  -0.460811373847E+03  energy without entropy=  -0.460564765061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1134
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9080: real time    0.9086
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0315: real time    1.0517

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1552780E-07  (-0.1246827E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0646088 magnetization 

  free energy =  -0.460811373862E+03  energy without entropy=  -0.460564762195E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2279: real time    0.2284
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.66322  -628.25339  -626.94895     1.28015     1.36381    -0.04725
  Hartree     7.01776     5.22359     3.77717    -0.23381     0.70381    -0.66578
  E(xc)    -439.62646  -439.71696  -439.69623    -0.04265    -0.01443     0.00417
  Local      17.49688    20.75713    25.23452    -0.23031    -1.90818     1.70325
  n-local   378.04737   378.04737   378.04737     0.00000     0.00000     0.00000
  augment    17.17634    17.17634    17.17634     0.00000     0.00000     0.00000
  Kinetic   620.07855   622.67468   622.82361     1.03650     0.30467     0.20401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61574     7.99726    12.50232     1.80987     0.44968     1.19840
  in kB       2.70534     2.51114     3.92572     0.56830     0.14120     0.37630
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.40 kB
  Total+kin.     5.299       4.680       6.220       0.372      -0.040       0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81137386 eV

  energy  without entropy=     -460.56476220  energy(sigma->0) =     -460.68806803
 
 d Force =-0.2691419E-01[-0.489E-01,-0.489E-02]  d Energy =-0.2694405E-01 0.299E-04
 d Force =-0.6593641E-01[-0.111E+00,-0.207E-01]  d Ewald  =-0.6592901E-01-0.740E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.811374  see above
  kinetic energy EKIN   =        11.188901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.63 K)
  nose potential ES     =       -11.729238
  nose kinetic   EPS    =         0.005245
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346466 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3777: real time    0.5975
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6395.90 KBytes
  max/ min on nodes  :        804.10        797.42

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time    6.0434: real time    6.4982


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1264
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5064: real time    1.5070
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6826: real time    1.7288

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3325276E-01  (-0.1288476E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0647608 magnetization 

  free energy =  -0.460778121088E+03  energy without entropy=  -0.460530477611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1249
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0824: real time    1.0826
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2725: real time    1.3015

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4187547E-05  (-0.4131179E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0647686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6102
  0.6102

  free energy =  -0.460778125275E+03  energy without entropy=  -0.460530472665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1090
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8396: real time    0.8399
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9630: real time    0.9770

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4107687E-07  (-0.9926541E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0647686 magnetization 

  free energy =  -0.460778125234E+03  energy without entropy=  -0.460530478451E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.75487  -628.18629  -626.84969     1.22102     1.33080    -0.10536
  Hartree     7.05030     5.22943     3.77570    -0.25880     0.73032    -0.68223
  E(xc)    -439.63965  -439.72393  -439.70096    -0.04246    -0.01283     0.00604
  Local      17.44731    20.64433    25.26297    -0.15598    -1.96147     1.78337
  n-local   378.07770   378.07770   378.07770     0.00000     0.00000     0.00000
  augment    17.17762    17.17762    17.17762     0.00000     0.00000     0.00000
  Kinetic   620.19404   622.72426   622.74662     1.05232     0.24486     0.17576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64096     8.03164    12.57846     1.81610     0.33167     1.17758
  in kB       2.71326     2.52193     3.94963     0.57026     0.10414     0.36976
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      5.40 kB
  Total+kin.     5.277       4.684       6.226       0.374      -0.073       0.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77812523 eV

  energy  without entropy=     -460.53047845  energy(sigma->0) =     -460.65430184
 
 d Force =-0.3323508E-01[-0.551E-01,-0.113E-01]  d Energy =-0.3324863E-01 0.136E-04
 d Force =-0.7470748E-01[-0.120E+00,-0.299E-01]  d Ewald  =-0.7469957E-01-0.792E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.778125  see above
  kinetic energy EKIN   =        11.077095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.16 K)
  nose potential ES     =       -11.660391
  nose kinetic   EPS    =         0.015686
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345735 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5832
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        804.22        796.80

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    5.9013: real time    6.3072


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1215
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5874: real time    1.5876
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7631: real time    1.8045

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3899424E-01  (-0.1335023E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0649484 magnetization 

  free energy =  -0.460739131038E+03  energy without entropy=  -0.460490415080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0741: real time    1.0747
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2898

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9964079E-05  (-0.9936270E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0649636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704

  free energy =  -0.460739141002E+03  energy without entropy=  -0.460490429363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1108
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9632: real time    0.9634
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0847: real time    1.1027

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7216659E-07  (-0.1598691E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0649636 magnetization 

  free energy =  -0.460739141075E+03  energy without entropy=  -0.460490425959E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.84857  -628.12746  -626.73300     1.16035     1.30339    -0.16053
  Hartree     7.07702     5.23201     3.78565    -0.28126     0.75884    -0.69427
  E(xc)    -439.65517  -439.73117  -439.70674    -0.04223    -0.01131     0.00773
  Local      17.40939    20.54002    25.25997    -0.08932    -2.02315     1.85093
  n-local   378.11994   378.11994   378.11994     0.00000     0.00000     0.00000
  augment    17.17918    17.17918    17.17918     0.00000     0.00000     0.00000
  Kinetic   620.30743   622.79080   622.66754     1.06550     0.18500     0.14870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67772     8.09182    12.66105     1.81303     0.21277     1.15256
  in kB       2.72480     2.54083     3.97556     0.56929     0.06681     0.36190
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      5.39 kB
  Total+kin.     5.247       4.686       6.225       0.376      -0.105       0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73914107 eV

  energy  without entropy=     -460.49042596  energy(sigma->0) =     -460.61478352
 
 d Force =-0.3897550E-01[-0.607E-01,-0.173E-01]  d Energy =-0.3898416E-01 0.866E-05
 d Force =-0.8183412E-01[-0.126E+00,-0.376E-01]  d Ewald  =-0.8182564E-01-0.849E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.739141  see above
  kinetic energy EKIN   =        10.920870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.31 K)
  nose potential ES     =       -11.556490
  nose kinetic   EPS    =         0.030020
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344741 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5464
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        804.26        797.58

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time    6.1015: real time    6.4647


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5936: real time    1.5938
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7693: real time    1.8061

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4381875E-01  (-0.1254725E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0651706 magnetization 

  free energy =  -0.460695322254E+03  energy without entropy=  -0.460445528953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1095
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0836: real time    1.0840
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2664: real time    1.2869

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6791005E-05  (-0.6746956E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0651893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920

  free energy =  -0.460695329045E+03  energy without entropy=  -0.460445531426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0419: real time    1.0421
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1663: real time    1.1848

 eigenvalue-minimisations  :   528
 total energy-change (2. order) : 0.1092303E-07  (-0.1342312E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0651893 magnetization 

  free energy =  -0.460695329034E+03  energy without entropy=  -0.460445535298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.94382  -628.07893  -626.59941     1.09891     1.28141    -0.21176
  Hartree     7.09755     5.22960     3.80563    -0.30111     0.78894    -0.70170
  E(xc)    -439.67195  -439.73891  -439.71353    -0.04199    -0.00983     0.00918
  Local      17.38360    20.44767    25.22741    -0.03125    -2.09200     1.90483
  n-local   378.16798   378.16798   378.16798     0.00000     0.00000     0.00000
  augment    17.18098    17.18098    17.18098     0.00000     0.00000     0.00000
  Kinetic   620.41642   622.87516   622.58590     1.07697     0.12577     0.12329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71927     8.17206    12.74347     1.80152     0.09430     1.12385
  in kB       2.73785     2.56602     4.00144     0.56568     0.02961     0.35289
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.37 kB
  Total+kin.     5.209       4.687       6.215       0.377      -0.136       0.235


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69532903 eV

  energy  without entropy=     -460.44553530  energy(sigma->0) =     -460.57043217
 
 d Force =-0.4384177E-01[-0.651E-01,-0.225E-01]  d Energy =-0.4381204E-01-0.297E-04
 d Force =-0.8688503E-01[-0.130E+00,-0.435E-01]  d Ewald  =-0.8687611E-01-0.892E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.695329  see above
  kinetic energy EKIN   =        10.726926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.28 K)
  nose potential ES     =       -11.421386
  nose kinetic   EPS    =         0.046229
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343560 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5770
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        804.77        797.11

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.1917: real time    6.5759


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1175
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5748: real time    1.5751
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7515: real time    1.7877

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4760529E-01  (-0.1220606E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0654206 magnetization 

  free energy =  -0.460647723754E+03  energy without entropy=  -0.460396858535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0731: real time    1.0733
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6741817E-05  (-0.6703252E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0654407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6154
  0.6154

  free energy =  -0.460647730496E+03  energy without entropy=  -0.460396874187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9165: real time    0.9167
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0407: real time    1.0581

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2193974E-07  (-0.1358288E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0654407 magnetization 

  free energy =  -0.460647730518E+03  energy without entropy=  -0.460396868266E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.04022  -628.04260  -626.44983     1.03747     1.26458    -0.25808
  Hartree     7.11166     5.22316     3.83619    -0.31809     0.82004    -0.70468
  E(xc)    -439.68887  -439.74743  -439.72119    -0.04178    -0.00840     0.01044
  Local      17.37033    20.36839    25.16530     0.01736    -2.16660     1.94458
  n-local   378.21517   378.21517   378.21517     0.00000     0.00000     0.00000
  augment    17.18298    17.18298    17.18298     0.00000     0.00000     0.00000
  Kinetic   620.51907   622.97588   622.50284     1.08670     0.06819     0.09963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75864     8.26407    12.81997     1.78166    -0.02219     1.09190
  in kB       2.75021     2.59491     4.02546     0.55944    -0.00697     0.34285
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.35 kB
  Total+kin.     5.162       4.684       6.198       0.376      -0.166       0.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64773052 eV

  energy  without entropy=     -460.39686827  energy(sigma->0) =     -460.52229939
 
 d Force =-0.4761981E-01[-0.685E-01,-0.267E-01]  d Energy =-0.4759852E-01-0.213E-04
 d Force =-0.8952069E-01[-0.132E+00,-0.470E-01]  d Ewald  =-0.8951186E-01-0.883E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1972


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.647731  see above
  kinetic energy EKIN   =        10.503258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.33 K)
  nose potential ES     =       -11.259861
  nose kinetic   EPS    =         0.062140
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342193 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5477
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        804.34        796.95

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.0361: real time    6.3859


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5959: real time    1.5962
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7713: real time    1.8074

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.5015007E-01  (-0.1191215E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0656789 magnetization 

  free energy =  -0.460597580424E+03  energy without entropy=  -0.460345686858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0723: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9873694E-05  (-0.9876103E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0657040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  0.7516

  free energy =  -0.460597590297E+03  energy without entropy=  -0.460345691930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1083
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9857: real time    0.9861
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1105: real time    1.1231

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6681921E-07  (-0.1627404E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0657040 magnetization 

  free energy =  -0.460597590364E+03  energy without entropy=  -0.460345695832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.13746  -628.02025  -626.28545     0.97676     1.25250    -0.29864
  Hartree     7.11920     5.21072     3.87531    -0.33219     0.85158    -0.70312
  E(xc)    -439.70490  -439.75705  -439.72942    -0.04165    -0.00708     0.01152
  Local      17.37011    20.30598    25.07675     0.05592    -2.24529     1.96935
  n-local   378.26356   378.26356   378.26356     0.00000     0.00000     0.00000
  augment    17.18510    17.18510    17.18510     0.00000     0.00000     0.00000
  Kinetic   620.61279   623.09245   622.41826     1.09556     0.01309     0.07824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79690     8.36900    12.89262     1.75439    -0.13520     1.05735
  in kB       2.76222     2.62786     4.04828     0.55088    -0.04245     0.33201
  external pressure =        3.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.32 kB
  Total+kin.     5.110       4.679       6.174       0.376      -0.193       0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59759036 eV

  energy  without entropy=     -460.34569583  energy(sigma->0) =     -460.47164310
 
 d Force =-0.5015499E-01[-0.705E-01,-0.298E-01]  d Energy =-0.5014015E-01-0.148E-04
 d Force =-0.8950072E-01[-0.131E+00,-0.481E-01]  d Ewald  =-0.8949208E-01-0.864E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.597590  see above
  kinetic energy EKIN   =        10.258607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.73 K)
  nose potential ES     =       -11.077430
  nose kinetic   EPS    =         0.075717
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340696 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5435
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        804.49        797.23

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.1371: real time    6.4732


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5605: real time    1.5608
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7374: real time    1.7760

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.5132451E-01  (-0.1001729E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659402 magnetization 

  free energy =  -0.460546265785E+03  energy without entropy=  -0.460293393326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1075: real time    1.1077
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2985: real time    1.3150

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4640286E-05  (-0.4625823E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  0.6445

  free energy =  -0.460546270426E+03  energy without entropy=  -0.460293405393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9763: real time    0.9765
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1009: real time    1.1248

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.4581716E-07  (-0.9930378E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659631 magnetization 

  free energy =  -0.460546270380E+03  energy without entropy=  -0.460293399247E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2957
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.23531  -628.01343  -626.10774     0.91741     1.24472    -0.33270
  Hartree     7.11985     5.19330     3.92356    -0.34323     0.88294    -0.69726
  E(xc)    -439.71930  -439.76804  -439.73795    -0.04160    -0.00594     0.01247
  Local      17.38355    20.26121    24.96230     0.08397    -2.32627     1.97914
  n-local   378.31712   378.31712   378.31712     0.00000     0.00000     0.00000
  augment    17.18717    17.18717    17.18717     0.00000     0.00000     0.00000
  Kinetic   620.69602   623.22203   622.33340     1.10326    -0.03891     0.05896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83761     8.48789    12.96637     1.71981    -0.24346     1.02061
  in kB       2.77500     2.66519     4.07143     0.54002    -0.07645     0.32047
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.29 kB
  Total+kin.     5.055       4.675       6.148       0.374      -0.219       0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54627038 eV

  energy  without entropy=     -460.29339925  energy(sigma->0) =     -460.41983481
 
 d Force =-0.5134016E-01[-0.712E-01,-0.315E-01]  d Energy =-0.5131998E-01-0.202E-04
 d Force =-0.8668864E-01[-0.127E+00,-0.463E-01]  d Ewald  =-0.8667996E-01-0.868E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.546270  see above
  kinetic energy EKIN   =        10.001951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.76 K)
  nose potential ES     =       -10.880126
  nose kinetic   EPS    =         0.085314
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339133 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5638
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        804.69        797.73

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.1310: real time    6.5007


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5226: real time    1.5230
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6984: real time    1.7385

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.5122804E-01  (-0.9392849E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0661803 magnetization 

  free energy =  -0.460495042383E+03  energy without entropy=  -0.460241276874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6759378E-05  (-0.6678681E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0662113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5785
  0.5785

  free energy =  -0.460495049142E+03  energy without entropy=  -0.460241276113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1145
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9858: real time    0.9860
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1116: real time    1.1290

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.2359775E-07  (-0.1531796E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0662113 magnetization 

  free energy =  -0.460495049119E+03  energy without entropy=  -0.460241281714E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3361: real time    0.3363
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.33359  -628.02345  -625.91841     0.86001     1.24070    -0.35965
  Hartree     7.11353     5.16925     3.97862    -0.35126     0.91349    -0.68725
  E(xc)    -439.73153  -439.78057  -439.74655    -0.04164    -0.00493     0.01328
  Local      17.41120    20.23714    24.82593     0.10124    -2.40757     1.97369
  n-local   378.36787   378.36787   378.36787     0.00000     0.00000     0.00000
  augment    17.18917    17.18917    17.18917     0.00000     0.00000     0.00000
  Kinetic   620.76679   623.36360   622.24814     1.11068    -0.08730     0.04219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87194     8.61152    13.03329     1.67902    -0.34560     0.98225
  in kB       2.78578     2.70401     4.09245     0.52721    -0.10852     0.30843
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.26 kB
  Total+kin.     4.997       4.669       6.118       0.371      -0.243       0.189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49504912 eV

  energy  without entropy=     -460.24128171  energy(sigma->0) =     -460.36816542
 
 d Force =-0.5125599E-01[-0.707E-01,-0.318E-01]  d Energy =-0.5122126E-01-0.347E-04
 d Force =-0.8104336E-01[-0.120E+00,-0.418E-01]  d Ewald  =-0.8103514E-01-0.822E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.495049  see above
  kinetic energy EKIN   =         9.741913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.68 K)
  nose potential ES     =       -10.674282
  nose kinetic   EPS    =         0.089858
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337560 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5473
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        804.06        797.19

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.0448: real time    6.4093


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6005: real time    1.6008
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7762: real time    1.8156

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4994758E-01  (-0.1051994E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0664217 magnetization 

  free energy =  -0.460445101567E+03  energy without entropy=  -0.460190535520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0732: real time    1.0736
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6836925E-05  (-0.6831076E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0664565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126

  free energy =  -0.460445108404E+03  energy without entropy=  -0.460190543990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1214
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9192: real time    0.9196
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0485: real time    1.0711

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2762772E-07  (-0.1228902E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0664565 magnetization 

  free energy =  -0.460445108432E+03  energy without entropy=  -0.460190540176E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.43212  -628.05139  -625.71934     0.80505     1.23988    -0.37902
  Hartree     7.10007     5.13956     4.04046    -0.35627     0.94276    -0.67307
  E(xc)    -439.74132  -439.79449  -439.75513    -0.04176    -0.00397     0.01393
  Local      17.45362    20.23408    24.66931     0.10761    -2.48738     1.95289
  n-local   378.41885   378.41885   378.41885     0.00000     0.00000     0.00000
  augment    17.19111    17.19111    17.19111     0.00000     0.00000     0.00000
  Kinetic   620.82418   623.51449   622.16364     1.11760    -0.13176     0.02775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.90290     8.74073    13.09740     1.63223    -0.44048     0.94248
  in kB       2.79551     2.74458     4.11258     0.51252    -0.13831     0.29594
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.23 kB
  Total+kin.     4.940       4.664       6.088       0.368      -0.264       0.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44510843 eV

  energy  without entropy=     -460.19054018  energy(sigma->0) =     -460.31782430
 
 d Force =-0.4995686E-01[-0.689E-01,-0.310E-01]  d Energy =-0.4994069E-01-0.162E-04
 d Force =-0.7260608E-01[-0.111E+00,-0.345E-01]  d Ewald  =-0.7259821E-01-0.787E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.445108  see above
  kinetic energy EKIN   =         9.486491
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.74 K)
  nose potential ES     =       -10.466313
  nose kinetic   EPS    =         0.088940
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335991 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5672
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        804.22        797.46

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.0812: real time    6.4474


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.2267: real time    1.2272
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4018: real time    1.4419

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.4731629E-01  (-0.9579301E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0666540 magnetization 

  free energy =  -0.460397792112E+03  energy without entropy=  -0.460142542027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0832: real time    1.0835
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2759: real time    1.2962

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3071290E-05  (-0.3029001E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0666826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  0.6197

  free energy =  -0.460397795183E+03  energy without entropy=  -0.460142533458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8297: real time    0.8300
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9525: real time    0.9817

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.5545871E-07  (-0.7985504E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0666826 magnetization 

  free energy =  -0.460397795127E+03  energy without entropy=  -0.460142539742E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.53078  -628.09804  -625.51253     0.75293     1.24164    -0.39048
  Hartree     7.07931     5.10300     4.10730    -0.35822     0.97016    -0.65505
  E(xc)    -439.74866  -439.80941  -439.76363    -0.04196    -0.00305     0.01446
  Local      17.51138    20.25409    24.49620     0.10303    -2.56380     1.91707
  n-local   378.46544   378.46544   378.46544     0.00000     0.00000     0.00000
  augment    17.19287    17.19287    17.19287     0.00000     0.00000     0.00000
  Kinetic   620.86711   623.67290   622.07934     1.12441    -0.17220     0.01577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.92518     8.86936    13.15350     1.58020    -0.52724     0.90178
  in kB       2.80250     2.78497     4.13019     0.49618    -0.16555     0.28316
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.20 kB
  Total+kin.     4.882       4.660       6.058       0.364      -0.283       0.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39779513 eV

  energy  without entropy=     -460.14253974  energy(sigma->0) =     -460.27016743
 
 d Force =-0.4734614E-01[-0.657E-01,-0.290E-01]  d Energy =-0.4731330E-01-0.328E-04
 d Force =-0.6149689E-01[-0.985E-01,-0.245E-01]  d Ewald  =-0.6148998E-01-0.690E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.397795  see above
  kinetic energy EKIN   =         9.242998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.18 K)
  nose potential ES     =       -10.262521
  nose kinetic   EPS    =         0.082817
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334501 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5947
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        803.98        797.77

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    5.6008: real time    6.0125


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4767: real time    1.4771
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6519: real time    1.6892

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.4348205E-01  (-0.8878497E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0668505 magnetization 

  free energy =  -0.460354313136E+03  energy without entropy=  -0.460098490967E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2742

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4971628E-05  (-0.4935952E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0668768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330

  free energy =  -0.460354318107E+03  energy without entropy=  -0.460098501776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9441: real time    0.9443
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0638: real time    1.0855

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.2685601E-07  (-0.1143420E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0668768 magnetization 

  free energy =  -0.460354318080E+03  energy without entropy=  -0.460098495967E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.62945  -628.16397  -625.30005     0.70398     1.24540    -0.39385
  Hartree     7.05133     5.06055     4.17883    -0.35711     0.99517    -0.63351
  E(xc)    -439.75365  -439.82454  -439.77193    -0.04225    -0.00218     0.01486
  Local      17.58482    20.29686    24.30888     0.08764    -2.63485     1.86677
  n-local   378.51220   378.51220   378.51220     0.00000     0.00000     0.00000
  augment    17.19436    17.19436    17.19436     0.00000     0.00000     0.00000
  Kinetic   620.89498   623.83621   621.99560     1.13087    -0.20861     0.00612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94309     9.00019    13.20641     1.52313    -0.60508     0.86040
  in kB       2.80813     2.82606     4.14681     0.47826    -0.18999     0.27017
  external pressure =        3.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.17 kB
  Total+kin.     4.827       4.658       6.030       0.359      -0.300       0.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.35431808 eV

  energy  without entropy=     -460.09849597  energy(sigma->0) =     -460.22640702
 
 d Force =-0.4351210E-01[-0.615E-01,-0.256E-01]  d Energy =-0.4347705E-01-0.351E-04
 d Force =-0.4789435E-01[-0.839E-01,-0.119E-01]  d Ewald  =-0.4788793E-01-0.642E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.354318  see above
  kinetic energy EKIN   =         9.017781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.18 K)
  nose potential ES     =       -10.068916
  nose kinetic   EPS    =         0.072340
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333113 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3750: real time    0.5803
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        803.87        797.62

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.9422: real time    6.3418


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1168
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5492: real time    1.5494
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7243: real time    1.7611

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3866337E-01  (-0.9726297E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0670161 magnetization 

  free energy =  -0.460315654735E+03  energy without entropy=  -0.460059394056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0691: real time    1.0694
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2571: real time    1.2726

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5833700E-05  (-0.5807849E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0670460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.6449

  free energy =  -0.460315660569E+03  energy without entropy=  -0.460059394788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8534: real time    0.8536
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9813: real time    0.9968

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.5788479E-08  (-0.1127706E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0670460 magnetization 

  free energy =  -0.460315660563E+03  energy without entropy=  -0.460059399452E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0650
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.72799  -628.24945  -625.08403     0.65841     1.25053    -0.38909
  Hartree     7.01615     5.01083     4.25323    -0.35306     1.01731    -0.60868
  E(xc)    -439.75652  -439.83891  -439.77982    -0.04266    -0.00141     0.01508
  Local      17.67423    20.36424    24.11129     0.06175    -2.69874     1.80247
  n-local   378.54737   378.54737   378.54737     0.00000     0.00000     0.00000
  augment    17.19566    17.19566    17.19566     0.00000     0.00000     0.00000
  Kinetic   620.90778   624.00253   621.91186     1.13722    -0.24107    -0.00106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94519     9.12079    13.24407     1.46166    -0.67338     0.81873
  in kB       2.80879     2.86392     4.15863     0.45896    -0.21144     0.25708
  external pressure =        3.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      5.14 kB
  Total+kin.     4.773       4.655       6.002       0.353      -0.315       0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.31566056 eV

  energy  without entropy=     -460.05939945  energy(sigma->0) =     -460.18753001
 
 d Force =-0.3867774E-01[-0.562E-01,-0.211E-01]  d Energy =-0.3865752E-01-0.202E-04
 d Force =-0.3201672E-01[-0.671E-01, 0.304E-02]  d Ewald  =-0.3201098E-01-0.574E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0094

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.315661  see above
  kinetic energy EKIN   =         8.816056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.91 K)
  nose potential ES     =        -9.891057
  nose kinetic   EPS    =         0.058816
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331844 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3756: real time    0.5668
    FEWALD:  cpu time    0.0228: real time    0.0235

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        804.41        797.97

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.9378: real time    6.3039


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1200
    SETDIJ:  cpu time    0.0259: real time    0.0268
     EDDAV:  cpu time    1.4593: real time    1.4597
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6351: real time    1.6763

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.3286750E-01  (-0.9939695E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0671623 magnetization 

  free energy =  -0.460282793065E+03  energy without entropy=  -0.460026216547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0804: real time    1.0806
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2916

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4048014E-05  (-0.4015470E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0671880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5806
  0.5806

  free energy =  -0.460282797113E+03  energy without entropy=  -0.460026229230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8739: real time    0.8741
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0024: real time    1.0242

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4477033E-07  (-0.9312127E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0671880 magnetization 

  free energy =  -0.460282797068E+03  energy without entropy=  -0.460026222665E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.82626  -628.35453  -624.86657     0.61637     1.25645    -0.37628
  Hartree     6.97355     4.95520     4.33009    -0.34618     1.03623    -0.58078
  E(xc)    -439.75759  -439.85159  -439.78712    -0.04316    -0.00076     0.01507
  Local      17.78012    20.45504    23.90575     0.02582    -2.75385     1.72484
  n-local   378.57866   378.57866   378.57866     0.00000     0.00000     0.00000
  augment    17.19677    17.19677    17.19677     0.00000     0.00000     0.00000
  Kinetic   620.90569   624.16937   621.82833     1.14305    -0.26988    -0.00601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93946     9.23744    13.27441     1.39590    -0.73181     0.77684
  in kB       2.80699     2.90055     4.16816     0.43831    -0.22979     0.24393
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      5.12 kB
  Total+kin.     4.724       4.655       5.977       0.346      -0.327       0.139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.28279707 eV

  energy  without entropy=     -460.02622267  energy(sigma->0) =     -460.15450987
 
 d Force =-0.3288530E-01[-0.500E-01,-0.157E-01]  d Energy =-0.3286349E-01-0.218E-04
 d Force =-0.1411623E-01[-0.484E-01, 0.201E-01]  d Ewald  =-0.1411149E-01-0.473E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.282797  see above
  kinetic energy EKIN   =         8.642141
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.51 K)
  nose potential ES     =        -9.733923
  nose kinetic   EPS    =         0.043840
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330740 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3791: real time    0.5679
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        804.38        797.73

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.8998: real time    6.2713


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4571: real time    1.4573
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6326: real time    1.6714

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.2624282E-01  (-0.9171725E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0672824 magnetization 

  free energy =  -0.460256554296E+03  energy without entropy=  -0.459999796978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1101
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.1540: real time    1.1542
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3414: real time    1.3586

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3993994E-05  (-0.3951487E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0673036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6130
  0.6130

  free energy =  -0.460256558290E+03  energy without entropy=  -0.459999791286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8607: real time    0.8609
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9898: real time    1.0070

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.3379409E-07  (-0.9152162E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0673036 magnetization 

  free energy =  -0.460256558256E+03  energy without entropy=  -0.459999797422E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.92407  -628.47904  -624.64978     0.57794     1.26259    -0.35565
  Hartree     6.92384     4.89250     4.40782    -0.33655     1.05147    -0.55009
  E(xc)    -439.75722  -439.86186  -439.79352    -0.04373    -0.00020     0.01478
  Local      17.90235    20.57043    23.69596    -0.01973    -2.79859     1.63467
  n-local   378.60188   378.60188   378.60188     0.00000     0.00000     0.00000
  augment    17.19771    17.19771    17.19771     0.00000     0.00000     0.00000
  Kinetic   620.88917   624.33513   621.74405     1.14858    -0.29524    -0.00864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.92216     9.34524    13.29261     1.32651    -0.77996     0.73507
  in kB       2.80155     2.93440     4.17387     0.41652    -0.24491     0.23081
  external pressure =        3.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      5.10 kB
  Total+kin.     4.679       4.657       5.955       0.339      -0.338       0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.25655826 eV

  energy  without entropy=     -459.99979742  energy(sigma->0) =     -460.12817784
 
 d Force =-0.2625495E-01[-0.431E-01,-0.938E-02]  d Energy =-0.2623881E-01-0.161E-04
 d Force = 0.5523806E-02[-0.280E-01, 0.391E-01]  d Ewald  = 0.5527988E-02-0.418E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.256558  see above
  kinetic energy EKIN   =         8.499447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.07 K)
  nose potential ES     =        -9.601809
  nose kinetic   EPS    =         0.029101
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329819 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5715
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        803.32        797.27

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9494: real time    6.3141


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1346
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5416: real time    1.5421
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7168: real time    1.7742

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1890364E-01  (-0.8721295E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0673742 magnetization 

  free energy =  -0.460237654650E+03  energy without entropy=  -0.459980830140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1077
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2706

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5464512E-05  (-0.5443484E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0673899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6379
  0.6379

  free energy =  -0.460237660115E+03  energy without entropy=  -0.459980839119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1043
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8806: real time    0.8808
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0039: real time    1.0140

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.9230007E-08  (-0.1020789E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0673899 magnetization 

  free energy =  -0.460237660124E+03  energy without entropy=  -0.459980834908E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02121  -628.62259  -624.43571     0.54310     1.26840    -0.32751
  Hartree     6.86700     4.82402     4.48624    -0.32425     1.06286    -0.51705
  E(xc)    -439.75582  -439.86923  -439.79868    -0.04434     0.00031     0.01420
  Local      18.04106    20.70881    23.48394    -0.07435    -2.83171     1.53304
  n-local   378.61584   378.61584   378.61584     0.00000     0.00000     0.00000
  augment    17.19845    17.19845    17.19845     0.00000     0.00000     0.00000
  Kinetic   620.85871   624.49807   621.65879     1.15341    -0.31763    -0.00918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89254     9.44186    13.29738     1.25357    -0.81778     0.69349
  in kB       2.79225     2.96474     4.17537     0.39362    -0.25678     0.21776
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      5.08 kB
  Total+kin.     4.638       4.661       5.935       0.331      -0.346       0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23766012 eV

  energy  without entropy=     -459.98083491  energy(sigma->0) =     -460.10924752
 
 d Force =-0.1892475E-01[-0.355E-01,-0.234E-02]  d Energy =-0.1889813E-01-0.266E-04
 d Force = 0.2661379E-01[-0.636E-02, 0.596E-01]  d Ewald  = 0.2661724E-01-0.345E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.237660  see above
  kinetic energy EKIN   =         8.390569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.69 K)
  nose potential ES     =        -9.498237
  nose kinetic   EPS    =         0.016210
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329119 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.5511
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        802.85        797.50

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9711: real time    6.3151


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5338: real time    1.5339
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7089: real time    1.7459

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1095316E-01  (-0.7915264E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674320 magnetization 

  free energy =  -0.460226706958E+03  energy without entropy=  -0.459969936817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1031: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0612: real time    1.0614
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2753

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5057134E-05  (-0.5017606E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244

  free energy =  -0.460226712016E+03  energy without entropy=  -0.459969933877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1051: real time    0.1283
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8870: real time    0.8871
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0207: real time    1.0449

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.2357410E-07  (-0.9928428E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674437 magnetization 

  free energy =  -0.460226711992E+03  energy without entropy=  -0.459969940017E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.11740  -628.78456  -624.22639     0.51179     1.27337    -0.29230
  Hartree     6.80325     4.74891     4.56370    -0.30936     1.06993    -0.48201
  E(xc)    -439.75375  -439.87355  -439.80209    -0.04497     0.00079     0.01338
  Local      18.19602    20.87070    23.27329    -0.13750    -2.85177     1.42093
  n-local   378.62200   378.62200   378.62200     0.00000     0.00000     0.00000
  augment    17.19895    17.19895    17.19895     0.00000     0.00000     0.00000
  Kinetic   620.81518   624.65679   621.57133     1.15767    -0.33729    -0.00747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.85276     9.52775    13.28931     1.17763    -0.84497     0.65252
  in kB       2.77976     2.99171     4.17284     0.36978    -0.26532     0.20489
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      5.06 kB
  Total+kin.     4.602       4.667       5.919       0.323      -0.352       0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.22671199 eV

  energy  without entropy=     -459.96994002  energy(sigma->0) =     -460.09832600
 
 d Force =-0.1096814E-01[-0.273E-01, 0.540E-02]  d Energy =-0.1094813E-01-0.200E-04
 d Force = 0.4884255E-01[ 0.163E-01, 0.814E-01]  d Ewald  = 0.4884487E-01-0.232E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1928


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.226712  see above
  kinetic energy EKIN   =         8.317438
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.42 K)
  nose potential ES     =        -9.425896
  nose kinetic   EPS    =         0.006529
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328641 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3792: real time    0.5932
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        802.62        797.11

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.9873: real time    6.3710


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1159
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5403: real time    1.5407
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7159: real time    1.7519

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2470712E-02  (-0.7615263E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674497 magnetization 

  free energy =  -0.460224241304E+03  energy without entropy=  -0.459967625923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1209: real time    1.1211
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3022: real time    1.3277

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.4543169E-05  (-0.4530358E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335

  free energy =  -0.460224245847E+03  energy without entropy=  -0.459967638882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8853: real time    0.8855
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0115: real time    1.0352

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1480475E-07  (-0.9160203E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674544 magnetization 

  free energy =  -0.460224245832E+03  energy without entropy=  -0.459967633014E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.21234  -628.96414  -624.02376     0.48389     1.27700    -0.25054
  Hartree     6.73284     4.66848     4.63999    -0.29196     1.07257    -0.44528
  E(xc)    -439.75138  -439.87497  -439.80327    -0.04564     0.00127     0.01239
  Local      18.36682    21.05425    23.06584    -0.20842    -2.85784     1.29944
  n-local   378.61535   378.61535   378.61535     0.00000     0.00000     0.00000
  augment    17.19912    17.19912    17.19912     0.00000     0.00000     0.00000
  Kinetic   620.75954   624.80956   621.48135     1.16086    -0.35462    -0.00366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79846     9.59615    13.26312     1.09873    -0.86161     0.61235
  in kB       2.76271     3.01319     4.16461     0.34500    -0.27055     0.19228
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      5.05 kB
  Total+kin.     4.572       4.674       5.904       0.313      -0.356       0.109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.22424583 eV

  energy  without entropy=     -459.96763301  energy(sigma->0) =     -460.09593942
 
 d Force =-0.2474421E-02[-0.186E-01, 0.137E-01]  d Energy =-0.2466160E-02-0.826E-05
 d Force = 0.7188507E-01[ 0.396E-01, 0.104E+00]  d Ewald  = 0.7188695E-01-0.188E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1932


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.224246  see above
  kinetic energy EKIN   =         8.281399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.30 K)
  nose potential ES     =        -9.386592
  nose kinetic   EPS    =         0.001046
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328393 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3790: real time    0.5629
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.24        796.64

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0200: real time    6.3779


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1273
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5433: real time    1.5435
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7194: real time    1.7659

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.6415988E-02  (-0.7739768E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674109 magnetization 

  free energy =  -0.460230661835E+03  energy without entropy=  -0.459974306748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1140
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0605: real time    1.0606
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2690

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5274857E-05  (-0.5264831E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.460230667109E+03  energy without entropy=  -0.459974308271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1107
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8756: real time    0.8758
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9913: real time    1.0155

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2653405E-07  (-0.9223840E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674094 magnetization 

  free energy =  -0.460230667136E+03  energy without entropy=  -0.459974312378E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2264: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.30562  -629.16032  -623.82971     0.45921     1.27884    -0.20284
  Hartree     6.65596     4.58201     4.71373    -0.27227     1.07048    -0.40718
  E(xc)    -439.74897  -439.87388  -439.80179    -0.04641     0.00175     0.01128
  Local      18.55296    21.25958    22.86460    -0.28627    -2.84899     1.16967
  n-local   378.60193   378.60193   378.60193     0.00000     0.00000     0.00000
  augment    17.19884    17.19884    17.19884     0.00000     0.00000     0.00000
  Kinetic   620.69288   624.95500   621.38777     1.16303    -0.36970     0.00236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73649     9.65167    13.22388     1.01729    -0.86762     0.57328
  in kB       2.74325     3.03062     4.15229     0.31943    -0.27243     0.18001
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      5.04 kB
  Total+kin.     4.548       4.683       5.893       0.304      -0.359       0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23066714 eV

  energy  without entropy=     -459.97431238  energy(sigma->0) =     -460.10248976
 
 d Force = 0.6416308E-02[-0.965E-02, 0.225E-01]  d Energy = 0.6421304E-02-0.500E-05
 d Force = 0.9541186E-01[ 0.632E-01, 0.128E+00]  d Ewald  = 0.9541343E-01-0.157E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.230667  see above
  kinetic energy EKIN   =         8.283210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.35 K)
  nose potential ES     =        -9.381214
  nose kinetic   EPS    =         0.000280
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328391 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3800: real time    0.5511
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        803.24        797.42

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9487: real time    6.3121


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5418: real time    1.5420
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7175: real time    1.7551

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1541431E-01  (-0.8034555E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0673143 magnetization 

  free energy =  -0.460246081422E+03  energy without entropy=  -0.459990067883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1087
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0743: real time    1.0745
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2761

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5780475E-05  (-0.5781277E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0673112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673

  free energy =  -0.460246087202E+03  energy without entropy=  -0.459990078895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8513: real time    0.8515
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9811: real time    1.0048

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3929927E-07  (-0.9553234E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0673112 magnetization 

  free energy =  -0.460246087242E+03  energy without entropy=  -0.459990075055E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.39680  -629.37187  -623.64606     0.43752     1.27847    -0.14988
  Hartree     6.57305     4.49090     4.78476    -0.25042     1.06360    -0.36808
  E(xc)    -439.74659  -439.87074  -439.79732    -0.04729     0.00227     0.01006
  Local      18.75358    21.48443    22.67114    -0.37014    -2.82473     1.03293
  n-local   378.58207   378.58207   378.58207     0.00000     0.00000     0.00000
  augment    17.19811    17.19811    17.19811     0.00000     0.00000     0.00000
  Kinetic   620.61657   625.09190   621.29048     1.16371    -0.38281     0.01044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66851     9.69331    13.17170     0.93337    -0.86319     0.53546
  in kB       2.72191     3.04369     4.13591     0.29308    -0.27104     0.16814
  external pressure =        3.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      5.04 kB
  Total+kin.     4.532       4.695       5.886       0.294      -0.359       0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.24608724 eV

  energy  without entropy=     -459.99007505  energy(sigma->0) =     -460.11808115
 
 d Force = 0.1540983E-01[-0.722E-03, 0.315E-01]  d Energy = 0.1542011E-01-0.103E-04
 d Force = 0.1190700E+00[ 0.868E-01, 0.151E+00]  d Ewald  = 0.1190713E+00-0.130E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.246087  see above
  kinetic energy EKIN   =         8.322926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.59 K)
  nose potential ES     =        -9.409717
  nose kinetic   EPS    =         0.004234
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328645 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3795: real time    0.5929
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        803.40        797.73

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    5.9396: real time    6.3458


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1234
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5755: real time    1.5759
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7513: real time    1.7939

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2437763E-01  (-0.8192946E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0671740 magnetization 

  free energy =  -0.460270464835E+03  energy without entropy=  -0.460014873276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0607: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6879757E-05  (-0.6846422E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0671657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.460270471715E+03  energy without entropy=  -0.460014872103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9290: real time    0.9292
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0572: real time    1.0732

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2224488E-07  (-0.1269899E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0671657 magnetization 

  free energy =  -0.460270471737E+03  energy without entropy=  -0.460014878767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3331: real time    0.3333
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.48535  -629.59736  -623.47452     0.41854     1.27551    -0.09242
  Hartree     6.48450     4.39445     4.85194    -0.22650     1.05185    -0.32841
  E(xc)    -439.74411  -439.86600  -439.78966    -0.04827     0.00285     0.00873
  Local      18.96774    21.72848    22.48803    -0.45921    -2.78465     0.89055
  n-local   378.56131   378.56131   378.56131     0.00000     0.00000     0.00000
  augment    17.19697    17.19697    17.19697     0.00000     0.00000     0.00000
  Kinetic   620.53200   625.21966   621.18863     1.16294    -0.39403     0.02074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60156     9.72601    13.11120     0.84749    -0.84847     0.49919
  in kB       2.70089     3.05396     4.11691     0.26611    -0.26642     0.15675
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      5.04 kB
  Total+kin.     4.525       4.711       5.885       0.283      -0.358       0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27047174 eV

  energy  without entropy=     -460.01487877  energy(sigma->0) =     -460.14267525
 
 d Force = 0.2436306E-01[ 0.819E-02, 0.405E-01]  d Energy = 0.2438450E-01-0.214E-04
 d Force = 0.1424875E+00[ 0.110E+00, 0.175E+00]  d Ewald  = 0.1424888E+00-0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.270472  see above
  kinetic energy EKIN   =         8.400047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.99 K)
  nose potential ES     =        -9.471122
  nose kinetic   EPS    =         0.012392
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329155 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3789: real time    0.5981
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        804.22        798.12

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0482: real time    6.4587


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5837: real time    1.5842
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7595: real time    1.8027

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3316624E-01  (-0.7844360E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0669894 magnetization 

  free energy =  -0.460303637957E+03  energy without entropy=  -0.460048522304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1105
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0590: real time    1.0594
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2640

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8204639E-05  (-0.8192579E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0669741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  0.6639

  free energy =  -0.460303646162E+03  energy without entropy=  -0.460048535470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9283: real time    0.9286
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0533: real time    1.0676

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7169365E-07  (-0.1353787E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0669741 magnetization 

  free energy =  -0.460303646233E+03  energy without entropy=  -0.460048531383E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.57067  -629.83513  -623.31672     0.40197     1.26963    -0.03127
  Hartree     6.39080     4.29448     4.91533    -0.20069     1.03522    -0.28859
  E(xc)    -439.74116  -439.86001  -439.77885    -0.04927     0.00353     0.00726
  Local      19.19412    21.98868    22.31640    -0.55248    -2.72854     0.74416
  n-local   378.52086   378.52086   378.52086     0.00000     0.00000     0.00000
  augment    17.19542    17.19542    17.19542     0.00000     0.00000     0.00000
  Kinetic   620.44089   625.33741   621.08213     1.16015    -0.40363     0.03311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51877     9.73021    13.02308     0.75969    -0.82378     0.46467
  in kB       2.67489     3.05528     4.08924     0.23854    -0.25867     0.14591
  external pressure =        3.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      5.04 kB
  Total+kin.     4.522       4.724       5.882       0.272      -0.355       0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.30364623 eV

  energy  without entropy=     -460.04853138  energy(sigma->0) =     -460.17608881
 
 d Force = 0.3315981E-01[ 0.168E-01, 0.495E-01]  d Energy = 0.3317450E-01-0.147E-04
 d Force = 0.1652890E+00[ 0.132E+00, 0.198E+00]  d Ewald  = 0.1652900E+00-0.958E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1926


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.303646  see above
  kinetic energy EKIN   =         8.513508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.51 K)
  nose potential ES     =        -9.563523
  nose kinetic   EPS    =         0.023769
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329893 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3805: real time    0.5551
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        803.71        798.32

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
     LOOP+:  cpu time    6.0434: real time    6.3963


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5012: real time    1.5013
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6763: real time    1.7133

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.4163053E-01  (-0.7069621E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0667569 magnetization 

  free energy =  -0.460345276687E+03  energy without entropy=  -0.460090687712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1095
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0770: real time    1.0771
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2809

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.4849248E-05  (-0.4826078E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0667361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514

  free energy =  -0.460345281536E+03  energy without entropy=  -0.460090686650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9507: real time    0.9509
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0759: real time    1.0898

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2076968E-07  (-0.1008416E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0667361 magnetization 

  free energy =  -0.460345281557E+03  energy without entropy=  -0.460090692414E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65208  -630.08333  -623.17420     0.38747     1.26054     0.03268
  Hartree     6.29252     4.19047     4.97354    -0.17319     1.01364    -0.24908
  E(xc)    -439.73721  -439.85297  -439.76514    -0.05019     0.00432     0.00565
  Local      19.43117    22.26407    22.15908    -0.64900    -2.65639     0.59530
  n-local   378.47783   378.47783   378.47783     0.00000     0.00000     0.00000
  augment    17.19347    17.19347    17.19347     0.00000     0.00000     0.00000
  Kinetic   620.34500   625.44493   620.96984     1.15551    -0.41138     0.04783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.43921     9.72298    12.92293     0.67061    -0.78927     0.43237
  in kB       2.64991     3.05301     4.05779     0.21057    -0.24783     0.13576
  external pressure =        3.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      5.05 kB
  Total+kin.     4.529       4.740       5.882       0.261      -0.350       0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.34528156 eV

  energy  without entropy=     -460.09069241  energy(sigma->0) =     -460.21798699
 
 d Force = 0.4161822E-01[ 0.251E-01, 0.582E-01]  d Energy = 0.4163532E-01-0.171E-04
 d Force = 0.1870932E+00[ 0.154E+00, 0.221E+00]  d Ewald  = 0.1870942E+00-0.988E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.345282  see above
  kinetic energy EKIN   =         8.661546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.11 K)
  nose potential ES     =        -9.684120
  nose kinetic   EPS    =         0.037002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330853 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3800: real time    0.5538
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        803.24        798.24

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
     LOOP+:  cpu time    6.0039: real time    6.3505


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5582: real time    1.5586
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7336: real time    1.7739

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4950577E-01  (-0.7453435E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0664873 magnetization 

  free energy =  -0.460394787307E+03  energy without entropy=  -0.460140746642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0601: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.2730

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7623665E-05  (-0.7616163E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0664619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6987
  0.6987

  free energy =  -0.460394794931E+03  energy without entropy=  -0.460140763067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1078
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9343: real time    0.9345
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0554: real time    1.0699

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.5083621E-07  (-0.1238801E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0664619 magnetization 

  free energy =  -0.460394794982E+03  energy without entropy=  -0.460140757876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.72887  -630.33986  -623.04838     0.37468     1.24802     0.09850
  Hartree     6.19027     4.08413     5.02672    -0.14413     0.98721    -0.21023
  E(xc)    -439.73160  -439.84489  -439.74901    -0.05096     0.00520     0.00391
  Local      19.67725    22.55138    22.01684    -0.74762    -2.56845     0.44561
  n-local   378.41925   378.41925   378.41925     0.00000     0.00000     0.00000
  augment    17.19122    17.19122    17.19122     0.00000     0.00000     0.00000
  Kinetic   620.24607   625.54145   620.85225     1.14831    -0.41760     0.06471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35210     9.69120    12.79739     0.58029    -0.74562     0.40250
  in kB       2.62255     3.04303     4.01837     0.18221    -0.23412     0.12639
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      5.06 kB
  Total+kin.     4.542       4.754       5.882       0.250      -0.344       0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39479498 eV

  energy  without entropy=     -460.14075788  energy(sigma->0) =     -460.26777643
 
 d Force = 0.4957011E-01[ 0.327E-01, 0.664E-01]  d Energy = 0.4951342E-01 0.567E-04
 d Force = 0.2074945E+00[ 0.173E+00, 0.242E+00]  d Ewald  = 0.2074958E+00-0.126E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1938


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.394795  see above
  kinetic energy EKIN   =         8.841624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.70 K)
  nose potential ES     =        -9.829256
  nose kinetic   EPS    =         0.050489
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331939 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5512
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        804.26        798.44

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.0294: real time    6.3674


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1602: real time    1.1605
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.3360: real time    1.3740

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.5678292E-01  (-0.6800814E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0661766 magnetization 

  free energy =  -0.460451577855E+03  energy without entropy=  -0.460198105525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0724: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0044
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2473357E-05  (-0.2450855E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0661462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.460451580328E+03  energy without entropy=  -0.460198103464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8655: real time    0.8657
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9942: real time    1.0099

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1351555E-07  (-0.5502877E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0661462 magnetization 

  free energy =  -0.460451580314E+03  energy without entropy=  -0.460198108885E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80026  -630.60241  -622.94051     0.36321     1.23191     0.16522
  Hartree     6.08480     3.97510     5.07391    -0.11371     0.95610    -0.17252
  E(xc)    -439.72376  -439.83577  -439.73110    -0.05156     0.00613     0.00207
  Local      19.93032    22.84912    21.89166    -0.84726    -2.46532     0.29691
  n-local   378.35483   378.35483   378.35483     0.00000     0.00000     0.00000
  augment    17.18865    17.18865    17.18865     0.00000     0.00000     0.00000
  Kinetic   620.14597   625.62695   620.72880     1.13871    -0.42207     0.08391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26906     9.64498    12.65474     0.48939    -0.69325     0.37559
  in kB       2.59648     3.02852     3.97358     0.15367    -0.21768     0.11794
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      5.07 kB
  Total+kin.     4.564       4.770       5.882       0.239      -0.337       0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45158031 eV

  energy  without entropy=     -460.19810889  energy(sigma->0) =     -460.32484460
 
 d Force = 0.5679788E-01[ 0.396E-01, 0.740E-01]  d Energy = 0.5678533E-01 0.125E-04
 d Force = 0.2260717E+00[ 0.191E+00, 0.261E+00]  d Ewald  = 0.2260730E+00-0.129E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.451580  see above
  kinetic energy EKIN   =         9.050277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.19 K)
  nose potential ES     =        -9.994487
  nose kinetic   EPS    =         0.062549
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333243 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5604
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        803.87        798.67

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.5779: real time    5.9301


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.3421: real time    1.3424
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5178: real time    1.5538

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.6308049E-01  (-0.6780022E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0658380 magnetization 

  free energy =  -0.460514660818E+03  energy without entropy=  -0.460261740396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0624: real time    1.0630
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2701

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3282634E-05  (-0.3255069E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0658040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  0.6580

  free energy =  -0.460514664101E+03  energy without entropy=  -0.460261751944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8511: real time    0.8515
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9781: real time    0.9934

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3483365E-09  (-0.7462181E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0658040 magnetization 

  free energy =  -0.460514664101E+03  energy without entropy=  -0.460261746254E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86543  -630.86848  -622.85168     0.35270     1.21213     0.23185
  Hartree     5.97696     3.86542     5.11524    -0.08221     0.92047    -0.13641
  E(xc)    -439.71321  -439.82544  -439.71206    -0.05198     0.00707     0.00016
  Local      20.18825    23.15316    21.78413    -0.94657    -2.34775     0.15109
  n-local   378.28419   378.28419   378.28419     0.00000     0.00000     0.00000
  augment    17.18585    17.18585    17.18585     0.00000     0.00000     0.00000
  Kinetic   620.04651   625.70124   620.60038     1.12606    -0.42483     0.10523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.19163     9.58444    12.49455     0.39800    -0.63292     0.35192
  in kB       2.57217     3.00951     3.92328     0.12497    -0.19874     0.11050
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.09 kB
  Total+kin.     4.594       4.785       5.882       0.228      -0.328       0.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51466410 eV

  energy  without entropy=     -460.26174625  energy(sigma->0) =     -460.38820518
 
 d Force = 0.6310642E-01[ 0.454E-01, 0.808E-01]  d Energy = 0.6308379E-01 0.226E-04
 d Force = 0.2424214E+00[ 0.206E+00, 0.278E+00]  d Ewald  = 0.2424232E+00-0.180E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.514664  see above
  kinetic energy EKIN   =         9.283026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.42 K)
  nose potential ES     =       -10.174662
  nose kinetic   EPS    =         0.071619
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334680 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5613
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        803.20        798.32

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    5.7275: real time    6.0958


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4890: real time    1.4892
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6644: real time    1.7014

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.6832785E-01  (-0.6876713E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0654770 magnetization 

  free energy =  -0.460582991956E+03  energy without entropy=  -0.460330598721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1122
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0695: real time    1.0697
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2757

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4071769E-05  (-0.4044802E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0654432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.460582996027E+03  energy without entropy=  -0.460330599053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1097
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8786: real time    0.8787
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0034: real time    1.0167

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.2087381E-07  (-0.8053264E-07)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0654432 magnetization 

  free energy =  -0.460582996048E+03  energy without entropy=  -0.460330603757E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0627
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.92357  -631.13537  -622.78280     0.34277     1.18867     0.29735
  Hartree     5.86764     3.75492     5.14984    -0.04986     0.88065    -0.10247
  E(xc)    -439.69975  -439.81375  -439.69249    -0.05223     0.00797    -0.00180
  Local      20.44867    23.46145    21.69580    -1.04438    -2.21690     0.01025
  n-local   378.20744   378.20744   378.20744     0.00000     0.00000     0.00000
  augment    17.18290    17.18290    17.18290     0.00000     0.00000     0.00000
  Kinetic   619.94938   625.76460   620.46720     1.11049    -0.42565     0.12871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12122     9.51068    12.31640     0.30679    -0.56527     0.33203
  in kB       2.55006     2.98635     3.86734     0.09633    -0.17749     0.10426
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.10 kB
  Total+kin.     4.632       4.801       5.880       0.216      -0.318       0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58299605 eV

  energy  without entropy=     -460.33060376  energy(sigma->0) =     -460.45679990
 
 d Force = 0.6837297E-01[ 0.503E-01, 0.865E-01]  d Energy = 0.6833195E-01 0.410E-04
 d Force = 0.2561397E+00[ 0.219E+00, 0.293E+00]  d Ewald  = 0.2561417E+00-0.199E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.582996  see above
  kinetic energy EKIN   =         9.534373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.23 K)
  nose potential ES     =       -10.364036
  nose kinetic   EPS    =         0.076449
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336210 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3777: real time    0.5486
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        804.06        797.54

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    5.9151: real time    6.2648


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4435: real time    1.4438
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.6192: real time    1.6628

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.7249661E-01  (-0.6855722E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0651027 magnetization 

  free energy =  -0.460655492639E+03  energy without entropy=  -0.460403567008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1096
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0593: real time    1.0596
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2634

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3672461E-05  (-0.3646379E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0650602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6140
  0.6140

  free energy =  -0.460655496312E+03  energy without entropy=  -0.460403579933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8510: real time    0.8516
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9742: real time    0.9908

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3502464E-08  (-0.7323279E-07)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0650602 magnetization 

  free energy =  -0.460655496315E+03  energy without entropy=  -0.460403574264E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1231: real time    0.1231
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.97385  -631.40022  -622.73453     0.33307     1.16163     0.36069
  Hartree     5.75787     3.64568     5.17798    -0.01691     0.83701    -0.07108
  E(xc)    -439.68352  -439.80057  -439.67281    -0.05229     0.00880    -0.00376
  Local      20.70902    23.76954    21.62671    -1.13933    -2.07410    -0.12372
  n-local   378.12294   378.12294   378.12294     0.00000     0.00000     0.00000
  augment    17.17978    17.17978    17.17978     0.00000     0.00000     0.00000
  Kinetic   619.85596   625.81704   620.33057     1.09149    -0.42464     0.15409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05671     9.42269    12.11914     0.21602    -0.49131     0.31622
  in kB       2.52980     2.95872     3.80540     0.06783    -0.15427     0.09929
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      5.12 kB
  Total+kin.     4.676       4.815       5.875       0.205      -0.307       0.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65549632 eV

  energy  without entropy=     -460.40357426  energy(sigma->0) =     -460.52953529
 
 d Force = 0.7249068E-01[ 0.539E-01, 0.911E-01]  d Energy = 0.7250027E-01-0.959E-05
 d Force = 0.2668688E+00[ 0.228E+00, 0.305E+00]  d Ewald  = 0.2668712E+00-0.245E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1932


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.655496  see above
  kinetic energy EKIN   =         9.797767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.41 K)
  nose potential ES     =       -10.556405
  nose kinetic   EPS    =         0.076271
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337863 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5481
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        804.77        797.85

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    5.8269: real time    6.1574


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.3939: real time    1.3942
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5707: real time    1.6078

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.7529729E-01  (-0.7071494E-04)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0647059 magnetization 

  free energy =  -0.460730793604E+03  energy without entropy=  -0.460479267258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1106
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0600: real time    1.0601
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2635

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3336244E-05  (-0.3296432E-05)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0646626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  0.5912

  free energy =  -0.460730796940E+03  energy without entropy=  -0.460479266087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1066
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8273: real time    0.8277
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9524: real time    0.9626

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.8459665E-08  (-0.7335168E-07)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0646626 magnetization 

  free energy =  -0.460730796949E+03  energy without entropy=  -0.460479271176E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01552  -631.66007  -622.70729     0.32328     1.13122     0.42087
  Hartree     5.64877     3.53780     5.19889     0.01632     0.78994    -0.04273
  E(xc)    -439.66494  -439.78573  -439.65322    -0.05217     0.00953    -0.00567
  Local      20.96665    24.07486    21.57788    -1.23016    -1.92111    -0.24885
  n-local   378.03866   378.03866   378.03866     0.00000     0.00000     0.00000
  augment    17.17655    17.17655    17.17655     0.00000     0.00000     0.00000
  Kinetic   619.76773   625.85883   620.19149     1.06910    -0.42139     0.18136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.00642     9.32940    11.91146     0.12636    -0.41181     0.30498
  in kB       2.51401     2.92943     3.74019     0.03968    -0.12931     0.09576
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.14 kB
  Total+kin.     4.727       4.829       5.868       0.193      -0.295       0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73079695 eV

  energy  without entropy=     -460.47927118  energy(sigma->0) =     -460.60503406
 
 d Force = 0.7527424E-01[ 0.561E-01, 0.944E-01]  d Energy = 0.7530063E-01-0.264E-04
 d Force = 0.2742740E+00[ 0.235E+00, 0.314E+00]  d Ewald  = 0.2742767E+00-0.261E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.730797  see above
  kinetic energy EKIN   =        10.065561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.73 K)
  nose potential ES     =       -10.745271
  nose kinetic   EPS    =         0.070946
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339561 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5586
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        805.27        797.34

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.7491: real time    6.0849


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4718: real time    1.4721
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6474: real time    1.6840

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.7666064E-01  (-0.7622855E-04)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0643016 magnetization 

  free energy =  -0.460807457583E+03  energy without entropy=  -0.460556224538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1083
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0619: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2639

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4258938E-05  (-0.4232884E-05)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0642609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6684
  0.6684

  free energy =  -0.460807461842E+03  energy without entropy=  -0.460556236544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1235
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8619: real time    0.8621
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9751: real time    1.0155

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3068681E-07  (-0.8384386E-07)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0642609 magnetization 

  free energy =  -0.460807461873E+03  energy without entropy=  -0.460556231973E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.04789  -631.91191  -622.70119     0.31314     1.09778     0.47691
  Hartree     5.54132     3.43318     5.21295     0.04955     0.73991    -0.01786
  E(xc)    -439.64481  -439.76920  -439.63374    -0.05185     0.01019    -0.00751
  Local      21.21906    24.37289    21.54872    -1.31548    -1.75975    -0.36320
  n-local   377.95122   377.95122   377.95122     0.00000     0.00000     0.00000
  augment    17.17330    17.17330    17.17330     0.00000     0.00000     0.00000
  Kinetic   619.68589   625.89027   620.05198     1.04289    -0.41599     0.21017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.96662     9.22826    11.69177     0.03825    -0.32786     0.29851
  in kB       2.50151     2.89767     3.67121     0.01201    -0.10295     0.09373
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.16 kB
  Total+kin.     4.782       4.840       5.857       0.180      -0.282       0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80746187 eV

  energy  without entropy=     -460.55623197  energy(sigma->0) =     -460.68184692
 
 d Force = 0.7665493E-01[ 0.570E-01, 0.963E-01]  d Energy = 0.7666492E-01-0.999E-05
 d Force = 0.2781077E+00[ 0.237E+00, 0.319E+00]  d Ewald  = 0.2781109E+00-0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.807462  see above
  kinetic energy EKIN   =        10.329238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.92 K)
  nose potential ES     =       -10.924027
  nose kinetic   EPS    =         0.061026
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341224 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5662
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        806.02        797.97

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.8498: real time    6.2281


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5481: real time    1.5485
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7237: real time    1.7610

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.7664332E-01  (-0.8007667E-04)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0639006 magnetization 

  free energy =  -0.460884105162E+03  energy without entropy=  -0.460633052144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1092
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0710: real time    1.0714
       DOS:  cpu time    0.0024: real time    0.0046
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2777

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4443380E-05  (-0.4403315E-05)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0638557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  0.6093

  free energy =  -0.460884109606E+03  energy without entropy=  -0.460633053776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8517: real time    0.8520
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9725: real time    0.9954

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1765466E-07  (-0.8586467E-07)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0638557 magnetization 

  free energy =  -0.460884109623E+03  energy without entropy=  -0.460633058265E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0051: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.07042  -632.15275  -622.71603     0.30248     1.06178     0.52789
  Hartree     5.43680     3.33226     5.21961     0.08251     0.68751     0.00310
  E(xc)    -439.62411  -439.75110  -439.61426    -0.05131     0.01081    -0.00930
  Local      21.46347    24.66066    21.53955    -1.39418    -1.59231    -0.46490
  n-local   377.86630   377.86630   377.86630     0.00000     0.00000     0.00000
  augment    17.17005    17.17005    17.17005     0.00000     0.00000     0.00000
  Kinetic   619.61146   625.91175   619.91372     1.01294    -0.40819     0.24037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94206     9.12568    11.46745    -0.04755    -0.24040     0.29715
  in kB       2.49380     2.86546     3.60077    -0.01493    -0.07549     0.09331
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.18 kB
  Total+kin.     4.840       4.850       5.842       0.168      -0.267       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88410962 eV

  energy  without entropy=     -460.63305827  energy(sigma->0) =     -460.75858394
 
 d Force = 0.7665402E-01[ 0.565E-01, 0.968E-01]  d Energy = 0.7664775E-01 0.627E-05
 d Force = 0.2782145E+00[ 0.236E+00, 0.320E+00]  d Ewald  = 0.2782176E+00-0.313E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.884110  see above
  kinetic energy EKIN   =        10.579729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.71 K)
  nose potential ES     =       -11.086168
  nose kinetic   EPS    =         0.047748
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342801 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5536
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        805.27        797.54

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    5.9350: real time    6.2847


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4199: real time    1.4202
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5959: real time    1.6329

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.7519976E-01  (-0.8236525E-04)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0634950 magnetization 

  free energy =  -0.460959309369E+03  energy without entropy=  -0.460708291422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0693: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2807

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3932175E-05  (-0.3897699E-05)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0634478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791

  free energy =  -0.460959313301E+03  energy without entropy=  -0.460708304564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8832: real time    0.8834
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0105: real time    1.0254

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.9542873E-08  (-0.8232740E-07)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0634478 magnetization 

  free energy =  -0.460959313311E+03  energy without entropy=  -0.460708299516E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2924: real time    0.2926
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.08274  -632.37971  -622.75131     0.29118     1.02380     0.57297
  Hartree     5.33617     3.23684     5.21932     0.11487     0.63338     0.01986
  E(xc)    -439.60380  -439.73171  -439.59465    -0.05047     0.01141    -0.01106
  Local      21.69748    24.93390    21.54932    -1.46501    -1.42111    -0.55231
  n-local   377.77524   377.77524   377.77524     0.00000     0.00000     0.00000
  augment    17.16680    17.16680    17.16680     0.00000     0.00000     0.00000
  Kinetic   619.54507   625.92355   619.77906     0.97903    -0.39806     0.27145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92273     9.01342    11.23229    -0.13040    -0.15059     0.30091
  in kB       2.48773     2.83021     3.52693    -0.04094    -0.04729     0.09449
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.19 kB
  Total+kin.     4.895       4.854       5.819       0.154      -0.252       0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95931331 eV

  energy  without entropy=     -460.70829952  energy(sigma->0) =     -460.83380641
 
 d Force = 0.7521044E-01[ 0.546E-01, 0.958E-01]  d Energy = 0.7520369E-01 0.675E-05
 d Force = 0.2745462E+00[ 0.231E+00, 0.318E+00]  d Ewald  = 0.2745493E+00-0.306E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.959313  see above
  kinetic energy EKIN   =        10.807665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.79 K)
  nose potential ES     =       -11.225519
  nose kinetic   EPS    =         0.032916
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344251 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5501
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        806.29        797.46

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time    5.8395: real time    6.2006


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5065: real time    1.5068
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.6824: real time    1.7218

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.7236627E-01  (-0.8201116E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0630817 magnetization 

  free energy =  -0.461031679569E+03  energy without entropy=  -0.460780550002E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1197
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0719: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2859

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6047892E-05  (-0.6011355E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0630439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211

  free energy =  -0.461031685617E+03  energy without entropy=  -0.460780552678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9095: real time    0.9097
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0360: real time    1.0520

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.5997435E-07  (-0.1220279E-06)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0630439 magnetization 

  free energy =  -0.461031685677E+03  energy without entropy=  -0.460780557286E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.08467  -632.59008  -622.80618     0.27922     0.98456     0.61146
  Hartree     5.24077     3.14733     5.21175     0.14631     0.57821     0.03210
  E(xc)    -439.58459  -439.71148  -439.57484    -0.04932     0.01197    -0.01281
  Local      21.91831    25.18989    21.57777    -1.52701    -1.24874    -0.62394
  n-local   377.68507   377.68507   377.68507     0.00000     0.00000     0.00000
  augment    17.16360    17.16360    17.16360     0.00000     0.00000     0.00000
  Kinetic   619.48754   625.92620   619.65000     0.94137    -0.38545     0.30318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91453     8.89904    10.99567    -0.20942    -0.05944     0.30998
  in kB       2.48516     2.79429     3.45263    -0.06576    -0.01866     0.09733
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      5.20 kB
  Total+kin.     4.949       4.852       5.789       0.140      -0.235       0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03168568 eV

  energy  without entropy=     -460.78055729  energy(sigma->0) =     -460.90612148
 
 d Force = 0.7239014E-01[ 0.514E-01, 0.934E-01]  d Energy = 0.7237237E-01 0.178E-04
 d Force = 0.2671787E+00[ 0.223E+00, 0.312E+00]  d Ewald  = 0.2671817E+00-0.301E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1972


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.031686  see above
  kinetic energy EKIN   =        11.003934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.89 K)
  nose potential ES     =       -11.336457
  nose kinetic   EPS    =         0.018700
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345508 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5625
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        807.11        797.85

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9625: real time    6.3315


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5719: real time    1.5722
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7480: real time    1.7867

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6833100E-01  (-0.8585008E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0626836 magnetization 

  free energy =  -0.461100016616E+03  energy without entropy=  -0.460848604685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0611: real time    1.0614
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8038652E-05  (-0.8005935E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0626469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.461100024655E+03  energy without entropy=  -0.460848619245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9736: real time    0.9740
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0864: real time    1.1240

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6961045E-07  (-0.1383561E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0626469 magnetization 

  free energy =  -0.461100024724E+03  energy without entropy=  -0.460848615056E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2261: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.07632  -632.78146  -622.87949     0.26670     0.94492     0.64277
  Hartree     5.15139     3.06533     5.19749     0.17646     0.52271     0.03970
  E(xc)    -439.56676  -439.69107  -439.55492    -0.04788     0.01251    -0.01450
  Local      22.12396    25.42492    21.62346    -1.57920    -1.07769    -0.67868
  n-local   377.60973   377.60973   377.60973     0.00000     0.00000     0.00000
  augment    17.16044    17.16044    17.16044     0.00000     0.00000     0.00000
  Kinetic   619.43898   625.92014   619.52888     0.89999    -0.37067     0.33491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92992     8.79654    10.77409    -0.28393     0.03178     0.32420
  in kB       2.48999     2.76211     3.38306    -0.08916     0.00998     0.10180
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      5.20 kB
  Total+kin.     5.001       4.848       5.755       0.126      -0.216       0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10002472 eV

  energy  without entropy=     -460.84861506  energy(sigma->0) =     -460.97431989
 
 d Force = 0.6833326E-01[ 0.470E-01, 0.897E-01]  d Energy = 0.6833905E-01-0.578E-05
 d Force = 0.2563292E+00[ 0.211E+00, 0.302E+00]  d Ewald  = 0.2563317E+00-0.253E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.100025  see above
  kinetic energy EKIN   =        11.160261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.74 K)
  nose potential ES     =       -11.414145
  nose kinetic   EPS    =         0.007353
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346555 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5524
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        807.30        797.85

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time    6.0755: real time    6.4523


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5264: real time    1.5267
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7023: real time    1.7416

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.6314825E-01  (-0.8298328E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0622934 magnetization 

  free energy =  -0.461163172908E+03  energy without entropy=  -0.460911315095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5667865E-05  (-0.5628236E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0622682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470

  free energy =  -0.461163178576E+03  energy without entropy=  -0.460911316696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1067: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9414: real time    0.9418
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0763: real time    1.0838

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4396952E-07  (-0.1079889E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0622682 magnetization 

  free energy =  -0.461163178620E+03  energy without entropy=  -0.460911321154E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.05805  -632.95177  -622.96981     0.25379     0.90578     0.66651
  Hartree     5.06908     2.99117     5.17639     0.20512     0.46762     0.04247
  E(xc)    -439.55021  -439.67126  -439.53509    -0.04621     0.01296    -0.01608
  Local      22.31235    25.63693    21.68576    -1.62103    -0.91072    -0.71574
  n-local   377.53706   377.53706   377.53706     0.00000     0.00000     0.00000
  augment    17.15743    17.15743    17.15743     0.00000     0.00000     0.00000
  Kinetic   619.39940   625.90608   619.41788     0.85519    -0.35359     0.36637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.95558     8.69416    10.55814    -0.35314     0.12206     0.34353
  in kB       2.49805     2.72996     3.31525    -0.11088     0.03833     0.10787
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.20 kB
  Total+kin.     5.046       4.837       5.714       0.110      -0.196       0.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16317862 eV

  energy  without entropy=     -460.91132115  energy(sigma->0) =     -461.03724989
 
 d Force = 0.6317672E-01[ 0.416E-01, 0.848E-01]  d Energy = 0.6315390E-01 0.228E-04
 d Force = 0.2423556E+00[ 0.196E+00, 0.288E+00]  d Ewald  = 0.2423576E+00-0.200E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.163179  see above
  kinetic energy EKIN   =        11.269714
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.14 K)
  nose potential ES     =       -11.454729
  nose kinetic   EPS    =         0.000900
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347294 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3809: real time    0.5773
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        807.58        796.80

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time    6.0360: real time    6.4015


--------------------------------------- Iteration   1001(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1214
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4857: real time    1.4859
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6612: real time    1.7022

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.5706591E-01  (-0.8581646E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0619437 magnetization 

  free energy =  -0.461220244482E+03  energy without entropy=  -0.460967767847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1001(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2833

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5983948E-05  (-0.5958313E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0619222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573

  free energy =  -0.461220250466E+03  energy without entropy=  -0.460967779341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1001(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1238
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9051: real time    0.9053
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0339: real time    1.0583

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5267384E-07  (-0.1202589E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0619222 magnetization 

  free energy =  -0.461220250519E+03  energy without entropy=  -0.460967776247E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2949
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.03049  -633.09942  -623.07545     0.24077     0.86817     0.68244
  Hartree     4.99429     2.92614     5.14932     0.23203     0.41367     0.04040
  E(xc)    -439.53456  -439.65284  -439.51571    -0.04434     0.01329    -0.01747
  Local      22.48230    25.82314    21.76275    -1.65202    -0.75033    -0.73454
  n-local   377.46396   377.46396   377.46396     0.00000     0.00000     0.00000
  augment    17.15468    17.15468    17.15468     0.00000     0.00000     0.00000
  Kinetic   619.36813   625.88483   619.31933     0.80718    -0.33469     0.39672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98683     8.58900    10.34740    -0.41637     0.21012     0.36755
  in kB       2.50786     2.69694     3.24908    -0.13074     0.06598     0.11541
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.37 kB
  total pressure  =      5.19 kB
  Total+kin.     5.082       4.816       5.663       0.094      -0.175       0.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22025052 eV

  energy  without entropy=     -460.96777625  energy(sigma->0) =     -461.09401338
 
 d Force = 0.5709961E-01[ 0.353E-01, 0.789E-01]  d Energy = 0.5707190E-01 0.277E-04
 d Force = 0.2257300E+00[ 0.179E+00, 0.272E+00]  d Ewald  = 0.2257315E+00-0.152E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.220251  see above
  kinetic energy EKIN   =        11.327221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.93 K)
  nose potential ES     =       -11.455512
  nose kinetic   EPS    =         0.000827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347714 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3760: real time    0.5864
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        807.77        796.88

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time    5.9407: real time    6.4002


--------------------------------------- Iteration   1002(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5662: real time    1.5664
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7437: real time    1.7827

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5038177E-01  (-0.8619277E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0616282 magnetization 

  free energy =  -0.461270632236E+03  energy without entropy=  -0.461017380582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1002(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0576: real time    1.0590
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2451: real time    1.2635

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9204525E-05  (-0.9161076E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0616138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.461270641441E+03  energy without entropy=  -0.461017386586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1002(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9731: real time    0.9733
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0981: real time    1.1217

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6500932E-07  (-0.1596002E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0616138 magnetization 

  free energy =  -0.461270641506E+03  energy without entropy=  -0.461017390362E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0601
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.99458  -633.22327  -623.19453     0.22801     0.83312     0.69054
  Hartree     4.92805     2.87029     5.11616     0.25688     0.36166     0.03354
  E(xc)    -439.51941  -439.63643  -439.49731    -0.04228     0.01343    -0.01868
  Local      22.63222    25.98251    21.85366    -1.67187    -0.59917    -0.73506
  n-local   377.40159   377.40159   377.40159     0.00000     0.00000     0.00000
  augment    17.15223    17.15223    17.15223     0.00000     0.00000     0.00000
  Kinetic   619.34470   625.85704   619.23481     0.75653    -0.31398     0.42552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03330     8.49246    10.15512    -0.47273     0.29507     0.39586
  in kB       2.52245     2.66663     3.18870    -0.14844     0.09265     0.12430
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.38 kB
  total pressure  =      5.17 kB
  Total+kin.     5.110       4.788       5.606       0.078      -0.152       0.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27064151 eV

  energy  without entropy=     -461.01739036  energy(sigma->0) =     -461.14401593
 
 d Force = 0.5038378E-01[ 0.285E-01, 0.723E-01]  d Energy = 0.5039099E-01-0.721E-05
 d Force = 0.2070310E+00[ 0.160E+00, 0.254E+00]  d Ewald  = 0.2070316E+00-0.659E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1950


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.270642  see above
  kinetic energy EKIN   =        11.330035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.02 K)
  nose potential ES     =       -11.415075
  nose kinetic   EPS    =         0.007847
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347834 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5385
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        807.27        796.09

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    6.0747: real time    6.4218


--------------------------------------- Iteration   1003(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5516: real time    1.5518
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7271: real time    1.7636

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4346204E-01  (-0.8003662E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0613493 magnetization 

  free energy =  -0.461314103477E+03  energy without entropy=  -0.461059921263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1003(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1090
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2756

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7665804E-05  (-0.7653171E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0613394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7266
  0.7266

  free energy =  -0.461314111143E+03  energy without entropy=  -0.461059932887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1003(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9639: real time    0.9643
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0879: real time    1.1073

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6825121E-07  (-0.1326810E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0613394 magnetization 

  free energy =  -0.461314111211E+03  energy without entropy=  -0.461059930822E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1250: real time    0.1251
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.95151  -633.32271  -623.32507     0.21592     0.80167     0.69098
  Hartree     4.87018     2.82432     5.07791     0.27949     0.31218     0.02223
  E(xc)    -439.50456  -439.62228  -439.48069    -0.04006     0.01334    -0.01966
  Local      22.76222    26.11357    21.95656    -1.68073    -0.45937    -0.71768
  n-local   377.34515   377.34515   377.34515     0.00000     0.00000     0.00000
  augment    17.15006    17.15006    17.15006     0.00000     0.00000     0.00000
  Kinetic   619.32787   625.82343   619.16561     0.70382    -0.29192     0.45170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08791     8.40004     9.97802    -0.52156     0.37590     0.42756
  in kB       2.53960     2.63761     3.13309    -0.16377     0.11803     0.13425
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.37 kB
  total pressure  =      5.14 kB
  Total+kin.     5.127       4.753       5.541       0.062      -0.128       0.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31411121 eV

  energy  without entropy=     -461.05993082  energy(sigma->0) =     -461.18702102
 
 d Force = 0.4344917E-01[ 0.217E-01, 0.652E-01]  d Energy = 0.4346971E-01-0.205E-04
 d Force = 0.1869211E+00[ 0.140E+00, 0.234E+00]  d Ewald  = 0.1869213E+00-0.202E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.314111  see above
  kinetic energy EKIN   =        11.278065
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.40 K)
  nose potential ES     =       -11.333349
  nose kinetic   EPS    =         0.021764
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347631 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3775: real time    0.5497
    FEWALD:  cpu time    0.0231: real time    0.0235

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        806.37        797.42

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time    6.0528: real time    6.4129


--------------------------------------- Iteration   1004(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5396: real time    1.5399
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7156: real time    1.7546

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3652222E-01  (-0.7924547E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0611027 magnetization 

  free energy =  -0.461350633364E+03  energy without entropy=  -0.461095391772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1004(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2756

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7672440E-05  (-0.7618105E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0611028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5645
  0.5645

  free energy =  -0.461350641036E+03  energy without entropy=  -0.461095397089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1004(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9226: real time    0.9228
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0476: real time    1.0654

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3621108E-07  (-0.1481886E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0611028 magnetization 

  free energy =  -0.461350641073E+03  energy without entropy=  -0.461095400120E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.90270  -633.39765  -623.46504     0.20498     0.77480     0.68411
  Hartree     4.82152     2.78811     5.03430     0.29980     0.26586     0.00659
  E(xc)    -439.49005  -439.61027  -439.46678    -0.03772     0.01304    -0.02036
  Local      22.87162    26.21620    22.07088    -1.67894    -0.33303    -0.68316
  n-local   377.30222   377.30222   377.30222     0.00000     0.00000     0.00000
  augment    17.14818    17.14818    17.14818     0.00000     0.00000     0.00000
  Kinetic   619.31667   625.78468   619.11256     0.64966    -0.26860     0.47486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15596     8.31997     9.82483    -0.56222     0.45208     0.46203
  in kB       2.56097     2.61247     3.08499    -0.17654     0.14195     0.14508
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.35 kB
  total pressure  =      5.11 kB
  Total+kin.     5.135       4.711       5.473       0.046      -0.103       0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35064107 eV

  energy  without entropy=     -461.09540012  energy(sigma->0) =     -461.22302060
 
 d Force = 0.3653395E-01[ 0.149E-01, 0.581E-01]  d Energy = 0.3652986E-01 0.409E-05
 d Force = 0.1660971E+00[ 0.119E+00, 0.213E+00]  d Ewald  = 0.1660971E+00 0.273E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.1955


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.350641  see above
  kinetic energy EKIN   =        11.173695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.16 K)
  nose potential ES     =       -11.211616
  nose kinetic   EPS    =         0.041481
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347081 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3752: real time    0.5624
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        806.21        797.23

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time    6.0111: real time    6.3641


--------------------------------------- Iteration   1005(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5876: real time    1.5880
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7636: real time    1.7998

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2989947E-01  (-0.8726741E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0608975 magnetization 

  free energy =  -0.461380540511E+03  energy without entropy=  -0.461124126795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1005(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0715: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2813

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1104728E-04  (-0.1104801E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0609031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  0.7243

  free energy =  -0.461380551559E+03  energy without entropy=  -0.461124139292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1005(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9988: real time    0.9990
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1252: real time    1.1425

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1090689E-06  (-0.1766301E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0609031 magnetization 

  free energy =  -0.461380551668E+03  energy without entropy=  -0.461124138815E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.84975  -633.44849  -623.61240     0.19569     0.75343     0.67047
  Hartree     4.78133     2.76169     4.98655     0.31777     0.22327    -0.01292
  E(xc)    -439.47614  -439.60005  -439.45652    -0.03527     0.01260    -0.02072
  Local      22.96180    26.29048    22.19451    -1.66714    -0.22185    -0.63258
  n-local   377.26086   377.26086   377.26086     0.00000     0.00000     0.00000
  augment    17.14659    17.14659    17.14659     0.00000     0.00000     0.00000
  Kinetic   619.30946   625.74146   619.07614     0.59471    -0.24454     0.49403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22265     8.24103     9.68424    -0.59423     0.52292     0.49828
  in kB       2.58191     2.58768     3.04085    -0.18659     0.16420     0.15646
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      5.06 kB
  Total+kin.     5.131       4.662       5.397       0.030      -0.077       0.215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38055167 eV

  energy  without entropy=     -461.12413881  energy(sigma->0) =     -461.25234524
 
 d Force = 0.2992486E-01[ 0.865E-02, 0.512E-01]  d Energy = 0.2991060E-01 0.143E-04
 d Force = 0.1452459E+00[ 0.990E-01, 0.191E+00]  d Ewald  = 0.1452452E+00 0.679E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.380552  see above
  kinetic energy EKIN   =        11.021636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.44 K)
  nose potential ES     =       -11.052446
  nose kinetic   EPS    =         0.065133
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346228 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5512
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        805.23        796.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.1452: real time    6.4784


--------------------------------------- Iteration   1006(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5721: real time    1.5724
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7480: real time    1.7833

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2388999E-01  (-0.8572089E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0607206 magnetization 

  free energy =  -0.461404441544E+03  energy without entropy=  -0.461146775285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1006(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1099
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0717: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0052: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8561531E-05  (-0.8512926E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0607350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365

  free energy =  -0.461404450106E+03  energy without entropy=  -0.461146781459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1006(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.9939: real time    0.9942
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.1222: real time    1.1361

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2360457E-07  (-0.1556374E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0607350 magnetization 

  free energy =  -0.461404450129E+03  energy without entropy=  -0.461146783202E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3357: real time    0.3360
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79438  -633.47610  -623.76517     0.18855     0.73836     0.65076
  Hartree     4.75021     2.74478     4.93463     0.33321     0.18477    -0.03592
  E(xc)    -439.46316  -439.59131  -439.45044    -0.03269     0.01206    -0.02082
  Local      23.03297    26.33728    22.32669    -1.64583    -0.12710    -0.56744
  n-local   377.22195   377.22195   377.22195     0.00000     0.00000     0.00000
  augment    17.14527    17.14527    17.14527     0.00000     0.00000     0.00000
  Kinetic   619.30506   625.69434   619.05631     0.53967    -0.21993     0.50892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.28642     8.16471     9.55775    -0.61709     0.58817     0.53551
  in kB       2.60193     2.56371     3.00113    -0.19377     0.18468     0.16815
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      5.01 kB
  Total+kin.     5.114       4.605       5.317       0.016      -0.050       0.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40445013 eV

  energy  without entropy=     -461.14678320  energy(sigma->0) =     -461.27561667
 
 d Force = 0.2387988E-01[ 0.294E-02, 0.448E-01]  d Energy = 0.2389846E-01-0.186E-04
 d Force = 0.1250066E+00[ 0.794E-01, 0.171E+00]  d Ewald  = 0.1250057E+00 0.879E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.404450  see above
  kinetic energy EKIN   =        10.828539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.44 K)
  nose potential ES     =       -10.859589
  nose kinetic   EPS    =         0.090344
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345157 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3747: real time    0.5494
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6404.96 KBytes
  max/ min on nodes  :        805.62        797.89

    ORTHCH:  cpu time    0.1011: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time    6.1165: real time    6.4585


--------------------------------------- Iteration   1007(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5239: real time    1.5242
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6994: real time    1.7382

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1857108E-01  (-0.8117749E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0605871 magnetization 

  free energy =  -0.461423021182E+03  energy without entropy=  -0.461164046443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1007(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1094
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0684: real time    1.0691
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2567: real time    1.2726

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6390701E-05  (-0.6372585E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0606100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  0.6958

  free energy =  -0.461423027572E+03  energy without entropy=  -0.461164052320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1007(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1080
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8881: real time    0.8883
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0151: real time    1.0261

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3566538E-07  (-0.1212358E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0606100 magnetization 

  free energy =  -0.461423027608E+03  energy without entropy=  -0.461164052926E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0646
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2930: real time    0.2931
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.73837  -633.48170  -623.92153     0.18401     0.73025     0.62581
  Hartree     4.72664     2.73708     4.87972     0.34620     0.15073    -0.06188
  E(xc)    -439.45149  -439.58393  -439.44851    -0.03002     0.01147    -0.02067
  Local      23.08787    26.35771    22.46550    -1.61603    -0.04970    -0.48922
  n-local   377.19783   377.19783   377.19783     0.00000     0.00000     0.00000
  augment    17.14430    17.14430    17.14430     0.00000     0.00000     0.00000
  Kinetic   619.30190   625.64408   619.05260     0.48526    -0.19532     0.51861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35719     8.10387     9.45842    -0.63060     0.64744     0.57266
  in kB       2.62415     2.54461     2.96994    -0.19801     0.20330     0.17981
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.96 kB
  Total+kin.     5.090       4.548       5.237       0.002      -0.022       0.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42302761 eV

  energy  without entropy=     -461.16405293  energy(sigma->0) =     -461.29354027
 
 d Force = 0.1859829E-01[-0.186E-02, 0.391E-01]  d Energy = 0.1857748E-01 0.208E-04
 d Force = 0.1059372E+00[ 0.612E-01, 0.151E+00]  d Ewald  = 0.1059364E+00 0.768E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1958


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.423028  see above
  kinetic energy EKIN   =        10.602460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.41 K)
  nose potential ES     =       -10.637804
  nose kinetic   EPS    =         0.114530
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343842 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5551
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6405.98 KBytes
  max/ min on nodes  :        806.09        798.32

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
     LOOP+:  cpu time    5.9595: real time    6.2941


--------------------------------------- Iteration   1008(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5635: real time    1.5636
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7392: real time    1.7755

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1431422E-01  (-0.8321244E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0604954 magnetization 

  free energy =  -0.461437341793E+03  energy without entropy=  -0.461177035876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1008(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1263
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2670: real time    1.2937

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7859372E-05  (-0.7816180E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0605171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.461437349653E+03  energy without entropy=  -0.461177046247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1008(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1066: real time    0.1255
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9637: real time    0.9639
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0985: real time    1.1180

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1173566E-07  (-0.1632313E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0605171 magnetization 

  free energy =  -0.461437349664E+03  energy without entropy=  -0.461177045238E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2175: real time    0.2176
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.68347  -633.46684  -624.07980     0.18250     0.72958     0.59653
  Hartree     4.71141     2.73797     4.82158     0.35679     0.12149    -0.09043
  E(xc)    -439.44175  -439.57798  -439.45010    -0.02733     0.01080    -0.02028
  Local      23.12689    26.35373    22.61053    -1.57875     0.00966    -0.39971
  n-local   377.17455   377.17455   377.17455     0.00000     0.00000     0.00000
  augment    17.14360    17.14360    17.14360     0.00000     0.00000     0.00000
  Kinetic   619.29908   625.59073   619.06400     0.43195    -0.17091     0.52295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.41882     8.04426     9.37287    -0.63485     0.70062     0.60906
  in kB       2.64350     2.52589     2.94308    -0.19934     0.21999     0.19124
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.90 kB
  Total+kin.     5.056       4.486       5.156      -0.009       0.006       0.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43734966 eV

  energy  without entropy=     -461.17704524  energy(sigma->0) =     -461.30719745
 
 d Force = 0.1433143E-01[-0.558E-02, 0.342E-01]  d Energy = 0.1432206E-01 0.937E-05
 d Force = 0.8850882E-01[ 0.447E-01, 0.132E+00]  d Ewald  = 0.8850791E-01 0.912E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1936


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.437350  see above
  kinetic energy EKIN   =        10.352391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.64 K)
  nose potential ES     =       -10.392666
  nose kinetic   EPS    =         0.135239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342386 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.5512
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.74 KBytes
  max/ min on nodes  :        805.98        798.09

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time    6.1004: real time    6.4425


--------------------------------------- Iteration   1009(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5735: real time    1.5737
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7512: real time    1.7887

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1119767E-01  (-0.8572822E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0604222 magnetization 

  free energy =  -0.461448547318E+03  energy without entropy=  -0.461186921197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1009(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1138
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8098698E-05  (-0.8100911E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0604462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.7138

  free energy =  -0.461448555416E+03  energy without entropy=  -0.461186929097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1009(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9605: real time    0.9609
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0823: real time    1.1039

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7904373E-07  (-0.1408821E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0604462 magnetization 

  free energy =  -0.461448555495E+03  energy without entropy=  -0.461186930457E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.63140  -633.43329  -624.23849     0.18438     0.73670     0.56390
  Hartree     4.70241     2.74668     4.76144     0.36507     0.09706    -0.12086
  E(xc)    -439.43459  -439.57361  -439.45411    -0.02473     0.01000    -0.01957
  Local      23.15369    26.32753    22.75980    -1.53514     0.05103    -0.30085
  n-local   377.15205   377.15205   377.15205     0.00000     0.00000     0.00000
  augment    17.14304    17.14304    17.14304     0.00000     0.00000     0.00000
  Kinetic   619.29499   625.53481   619.08918     0.38047    -0.14726     0.52125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46870     7.98573     9.30142    -0.62995     0.74754     0.64388
  in kB       2.65917     2.50751     2.92064    -0.19780     0.23473     0.20218
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.84 kB
  Total+kin.     5.013       4.422       5.075      -0.019       0.033       0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44855550 eV

  energy  without entropy=     -461.18693046  energy(sigma->0) =     -461.31774298
 
 d Force = 0.1120090E-01[-0.813E-02, 0.305E-01]  d Energy = 0.1120583E-01-0.493E-05
 d Force = 0.7307394E-01[ 0.303E-01, 0.116E+00]  d Ewald  = 0.7307323E-01 0.718E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.448555  see above
  kinetic energy EKIN   =        10.087617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.42 K)
  nose potential ES     =       -10.130342
  nose kinetic   EPS    =         0.150435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340846 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5649
    FEWALD:  cpu time    0.0239: real time    0.0247

 real space projection operators:
  total allocation   :       6407.27 KBytes
  max/ min on nodes  :        806.13        798.32

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time    6.0841: real time    6.4895


--------------------------------------- Iteration   1010(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1180
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4849: real time    1.4852
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6609: real time    1.6984

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.9166093E-02  (-0.8599624E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0603668 magnetization 

  free energy =  -0.461457721509E+03  energy without entropy=  -0.461194812031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1010(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0820: real time    1.0822
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2731: real time    1.2869

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5968433E-05  (-0.5921407E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0603977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.461457727478E+03  energy without entropy=  -0.461194822889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1010(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8723: real time    0.8725
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9893: real time    1.0117

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.8606094E-08  (-0.1239758E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0603977 magnetization 

  free energy =  -0.461457727469E+03  energy without entropy=  -0.461194819794E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.58375  -633.38295  -624.39634     0.18993     0.75175     0.52897
  Hartree     4.70039     2.76260     4.69885     0.37110     0.07755    -0.15270
  E(xc)    -439.43047  -439.57079  -439.45928    -0.02227     0.00903    -0.01851
  Local      23.16889    26.28149    22.91318    -1.48610     0.07450    -0.19472
  n-local   377.13772   377.13772   377.13772     0.00000     0.00000     0.00000
  augment    17.14266    17.14266    17.14266     0.00000     0.00000     0.00000
  Kinetic   619.28895   625.47634   619.12672     0.33112    -0.12452     0.51372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51289     7.93557     9.25201    -0.61621     0.78832     0.67676
  in kB       2.67304     2.49177     2.90513    -0.19349     0.24753     0.21250
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.77 kB
  Total+kin.     4.965       4.358       5.000      -0.026       0.060       0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45772747 eV

  energy  without entropy=     -461.19481979  energy(sigma->0) =     -461.32627363
 
 d Force = 0.9180580E-02[-0.964E-02, 0.280E-01]  d Energy = 0.9171974E-02 0.861E-05
 d Force = 0.5985809E-01[ 0.182E-01, 0.101E+00]  d Ewald  = 0.5985772E-01 0.374E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.457727  see above
  kinetic energy EKIN   =         9.817128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.01 K)
  nose potential ES     =        -9.857363
  nose kinetic   EPS    =         0.158720
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339243 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5558
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6406.64 KBytes
  max/ min on nodes  :        804.88        798.16

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
     LOOP+:  cpu time    5.9111: real time    6.2676


--------------------------------------- Iteration   1011(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5810: real time    1.5815
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7566: real time    1.7938

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.8364756E-02  (-0.9461458E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0603368 magnetization 

  free energy =  -0.461466092234E+03  energy without entropy=  -0.461201966919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1011(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0023: real time    0.0053
    CHARGE:  cpu time    0.0593: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2733

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8248786E-05  (-0.8270269E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0603638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  0.7669

  free energy =  -0.461466100482E+03  energy without entropy=  -0.461201972986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1011(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1045
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9634: real time    0.9636
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0870: real time    1.0971

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7022345E-07  (-0.1335677E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0603638 magnetization 

  free energy =  -0.461466100553E+03  energy without entropy=  -0.461201975967E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.54195  -633.31780  -624.55227     0.19936     0.77473     0.49276
  Hartree     4.70294     2.78488     4.63510     0.37501     0.06292    -0.18534
  E(xc)    -439.42936  -439.56931  -439.46450    -0.01997     0.00786    -0.01714
  Local      23.17643    26.21811    23.06881    -1.43278     0.08054    -0.08321
  n-local   377.11904   377.11904   377.11904     0.00000     0.00000     0.00000
  augment    17.14238    17.14238    17.14238     0.00000     0.00000     0.00000
  Kinetic   619.27976   625.41576   619.17487     0.28467    -0.10322     0.49991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53776     7.88157     9.21194    -0.59371     0.82283     0.70697
  in kB       2.68085     2.47481     2.89255    -0.18642     0.25837     0.22199
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.71 kB
  Total+kin.     4.909       4.295       4.927      -0.031       0.086       0.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46610055 eV

  energy  without entropy=     -461.20197597  energy(sigma->0) =     -461.33403826
 
 d Force = 0.8375639E-02[-0.975E-02, 0.265E-01]  d Energy = 0.8373084E-02 0.256E-05
 d Force = 0.4897275E-01[ 0.848E-02, 0.895E-01]  d Ewald  = 0.4897283E-01-0.867E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.466101  see above
  kinetic energy EKIN   =         9.549411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.70 K)
  nose potential ES     =        -9.580403
  nose kinetic   EPS    =         0.159449
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337644 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5444
    FEWALD:  cpu time    0.0239: real time    0.0245

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        804.02        798.01

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
     LOOP+:  cpu time    6.0828: real time    6.4245


--------------------------------------- Iteration   1012(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1220
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5133: real time    1.5136
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6890: real time    1.7304

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.8691072E-02  (-0.9964512E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0603128 magnetization 

  free energy =  -0.461474791554E+03  energy without entropy=  -0.461209533889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1012(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.1297: real time    1.1301
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3195: real time    1.3369

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.4920631E-05  (-0.4889340E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0603364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  0.6527

  free energy =  -0.461474796475E+03  energy without entropy=  -0.461209547085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1012(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9278: real time    0.9280
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0679

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2787465E-07  (-0.1084291E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0603364 magnetization 

  free energy =  -0.461474796447E+03  energy without entropy=  -0.461209541894E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.50721  -633.23982  -624.70539     0.21279     0.80547     0.45630
  Hartree     4.71116     2.81268     4.57001     0.37695     0.05314    -0.21839
  E(xc)    -439.43054  -439.56862  -439.46900    -0.01778     0.00650    -0.01560
  Local      23.17634    26.13997    23.22657    -1.37615     0.06974     0.03177
  n-local   377.09641   377.09641   377.09641     0.00000     0.00000     0.00000
  augment    17.14216    17.14216    17.14216     0.00000     0.00000     0.00000
  Kinetic   619.26733   625.35312   619.23143     0.24120    -0.08353     0.48033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54415     7.82441     9.18070    -0.56298     0.85131     0.73441
  in kB       2.68286     2.45686     2.88273    -0.17678     0.26731     0.23060
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.65 kB
  Total+kin.     4.849       4.231       4.859      -0.034       0.111       0.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47479645 eV

  energy  without entropy=     -461.20954189  energy(sigma->0) =     -461.34216917
 
 d Force = 0.8715145E-02[-0.894E-02, 0.264E-01]  d Energy = 0.8695894E-02 0.193E-04
 d Force = 0.4040378E-01[ 0.101E-02, 0.798E-01]  d Ewald  = 0.4040440E-01-0.624E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.474796  see above
  kinetic energy EKIN   =         9.292040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.70 K)
  nose potential ES     =        -9.306068
  nose kinetic   EPS    =         0.152758
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336066 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5606
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        803.67        797.97

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
     LOOP+:  cpu time    6.0553: real time    6.4042


--------------------------------------- Iteration   1013(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1166
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5388: real time    1.5391
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7150: real time    1.7513

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1006067E-01  (-0.1013158E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0602886 magnetization 

  free energy =  -0.461484857146E+03  energy without entropy=  -0.461218580515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1013(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0715: real time    1.0718
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7709426E-05  (-0.7690516E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0603111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7173
  0.7173

  free energy =  -0.461484864855E+03  energy without entropy=  -0.461218584275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1013(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9111: real time    0.9114
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0373: real time    1.0579

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4594040E-07  (-0.1503342E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0603111 magnetization 

  free energy =  -0.461484864901E+03  energy without entropy=  -0.461218588489E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.48056  -633.15093  -624.85500     0.23025     0.84368     0.42056
  Hartree     4.72215     2.84519     4.50467     0.37704     0.04803    -0.25130
  E(xc)    -439.43275  -439.56803  -439.47241    -0.01567     0.00499    -0.01396
  Local      23.17272    26.04948    23.38506    -1.31729     0.04313     0.14851
  n-local   377.07773   377.07773   377.07773     0.00000     0.00000     0.00000
  augment    17.14194    17.14194    17.14194     0.00000     0.00000     0.00000
  Kinetic   619.25108   625.28874   619.29442     0.20143    -0.06592     0.45472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54082     7.77262     9.16492    -0.52425     0.87391     0.75854
  in kB       2.68181     2.44060     2.87778    -0.16462     0.27441     0.23818
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.59 kB
  Total+kin.     4.787       4.173       4.800      -0.034       0.135       0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48486490 eV

  energy  without entropy=     -461.21858849  energy(sigma->0) =     -461.35172669
 
 d Force = 0.1006457E-01[-0.702E-02, 0.271E-01]  d Energy = 0.1006845E-01-0.388E-05
 d Force = 0.3406373E-01[-0.429E-02, 0.724E-01]  d Ewald  = 0.3406505E-01-0.133E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.484865  see above
  kinetic energy EKIN   =         9.051494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.23 K)
  nose potential ES     =        -9.040709
  nose kinetic   EPS    =         0.139490
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334590 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5614
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        803.32        797.46

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.986
     LOOP+:  cpu time    6.0065: real time    6.3643


--------------------------------------- Iteration   1014(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5067: real time    1.5072
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6826: real time    1.7214

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1240067E-01  (-0.1025733E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0602593 magnetization 

  free energy =  -0.461497265521E+03  energy without entropy=  -0.461230084724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1014(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1117
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.0821: real time    1.0831
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2706: real time    1.2890

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5802445E-05  (-0.5787773E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0602789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512

  free energy =  -0.461497271323E+03  energy without entropy=  -0.461230095513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1014(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8900: real time    0.8902
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0097: real time    1.0293

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2539900E-07  (-0.1061035E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0602789 magnetization 

  free energy =  -0.461497271349E+03  energy without entropy=  -0.461230091815E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.46276  -633.05296  -625.00052     0.25171     0.88895     0.38650
  Hartree     4.73716     2.88176     4.43857     0.37545     0.04744    -0.28360
  E(xc)    -439.43456  -439.56698  -439.47461    -0.01365     0.00341    -0.01228
  Local      23.16505    25.94897    23.54472    -1.25713     0.00168     0.26516
  n-local   377.05753   377.05753   377.05753     0.00000     0.00000     0.00000
  augment    17.14163    17.14163    17.14163     0.00000     0.00000     0.00000
  Kinetic   619.23168   625.22232   619.36145     0.16532    -0.05049     0.42377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52424     7.72078     9.15729    -0.47830     0.89099     0.77955
  in kB       2.67661     2.42432     2.87538    -0.15019     0.27977     0.24478
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.53 kB
  Total+kin.     4.725       4.119       4.747      -0.031       0.157       0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49727135 eV

  energy  without entropy=     -461.23009182  energy(sigma->0) =     -461.36368158
 
 d Force = 0.1238737E-01[-0.422E-02, 0.290E-01]  d Energy = 0.1240645E-01-0.191E-04
 d Force = 0.2975722E-01[-0.764E-02, 0.672E-01]  d Ewald  = 0.2975904E-01-0.183E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.497271  see above
  kinetic energy EKIN   =         8.833238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.44 K)
  nose potential ES     =        -8.790264
  nose kinetic   EPS    =         0.121058
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333240 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5557
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        804.22        797.19

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.986
     LOOP+:  cpu time    5.9531: real time    6.3029


--------------------------------------- Iteration   1015(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4910: real time    1.4920
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6666: real time    1.7047

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1548705E-01  (-0.1038620E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0602194 magnetization 

  free energy =  -0.461512758378E+03  energy without entropy=  -0.461244811540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1015(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0622: real time    1.0628
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3704505E-05  (-0.3701723E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0602371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  0.8014

  free energy =  -0.461512762083E+03  energy without entropy=  -0.461244809163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1015(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1139
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8729: real time    0.8731
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0015: real time    1.0157

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1699846E-07  (-0.7259505E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0602371 magnetization 

  free energy =  -0.461512762066E+03  energy without entropy=  -0.461244814227E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.45436  -632.94763  -625.14151     0.27708     0.94075     0.35498
  Hartree     4.75357     2.92159     4.37280     0.37226     0.05106    -0.31477
  E(xc)    -439.43479  -439.56520  -439.47552    -0.01176     0.00184    -0.01052
  Local      23.15681    25.84072    23.70414    -1.19652    -0.05330     0.38012
  n-local   377.04207   377.04207   377.04207     0.00000     0.00000     0.00000
  augment    17.14124    17.14124    17.14124     0.00000     0.00000     0.00000
  Kinetic   619.20891   625.15422   619.43077     0.13343    -0.03765     0.38752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50195     7.67551     9.16251    -0.42550     0.90270     0.79733
  in kB       2.66961     2.41011     2.87702    -0.13361     0.28345     0.25036
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.48 kB
  Total+kin.     4.666       4.072       4.704      -0.025       0.177       0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51276207 eV

  energy  without entropy=     -461.24481423  energy(sigma->0) =     -461.37878815
 
 d Force = 0.1548952E-01[-0.705E-03, 0.317E-01]  d Energy = 0.1549072E-01-0.120E-05
 d Force = 0.2725643E-01[-0.929E-02, 0.638E-01]  d Ewald  = 0.2725905E-01-0.262E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.512762  see above
  kinetic energy EKIN   =         8.641601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.49 K)
  nose potential ES     =        -8.560122
  nose kinetic   EPS    =         0.099270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332013 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5479
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        804.06        797.89

    ORTHCH:  cpu time    0.1008: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.987
     LOOP+:  cpu time    5.9074: real time    6.2387


--------------------------------------- Iteration   1016(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4727: real time    1.4729
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6485: real time    1.6881

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.1917534E-01  (-0.1074557E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0601682 magnetization 

  free energy =  -0.461531937422E+03  energy without entropy=  -0.461263359205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1016(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4057232E-05  (-0.4025056E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0601828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  0.6862

  free energy =  -0.461531941479E+03  energy without entropy=  -0.461263368000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1016(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1098
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8418: real time    0.8420
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9653: real time    0.9805

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1637409E-07  (-0.8595530E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0601828 magnetization 

  free energy =  -0.461531941463E+03  energy without entropy=  -0.461263364413E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.45567  -632.83651  -625.27760     0.30618     0.99850     0.32683
  Hartree     4.77259     2.96406     4.30719     0.36765     0.05867    -0.34457
  E(xc)    -439.43291  -439.56276  -439.47499    -0.01000     0.00031    -0.00867
  Local      23.14729    25.72677    23.86331    -1.13618    -0.12063     0.49196
  n-local   377.02650   377.02650   377.02650     0.00000     0.00000     0.00000
  augment    17.14072    17.14072    17.14072     0.00000     0.00000     0.00000
  Kinetic   619.18370   625.08440   619.50017     0.10551    -0.02738     0.34696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47073     7.63169     9.17380    -0.36683     0.90947     0.81250
  in kB       2.65981     2.39635     2.88057    -0.11518     0.28557     0.25512
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.44 kB
  Total+kin.     4.610       4.031       4.669      -0.017       0.196       0.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53194146 eV

  energy  without entropy=     -461.26336441  energy(sigma->0) =     -461.39765294
 
 d Force = 0.1916562E-01[ 0.327E-02, 0.351E-01]  d Energy = 0.1917940E-01-0.138E-04
 d Force = 0.2627692E-01[-0.955E-02, 0.621E-01]  d Ewald  = 0.2628043E-01-0.351E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.531941  see above
  kinetic energy EKIN   =         8.479863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.46 K)
  nose potential ES     =        -8.355013
  nose kinetic   EPS    =         0.076125
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330966 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5578
    FEWALD:  cpu time    0.0233: real time    0.0238

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        804.34        797.46

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
     LOOP+:  cpu time    5.8547: real time    6.1898


--------------------------------------- Iteration   1017(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5126: real time    1.5129
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6895: real time    1.7260

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2321100E-01  (-0.1123006E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0601123 magnetization 

  free energy =  -0.461555152478E+03  energy without entropy=  -0.461286095195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1017(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0604: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4068513E-05  (-0.4025562E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0601224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  0.6802

  free energy =  -0.461555156546E+03  energy without entropy=  -0.461286093761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1017(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1221
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8610: real time    0.8612
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9899: real time    1.0129

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2874049E-07  (-0.8761087E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0601224 magnetization 

  free energy =  -0.461555156518E+03  energy without entropy=  -0.461286098767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.46674  -632.72105  -625.40852     0.33879     1.06152     0.30276
  Hartree     4.79173     3.00836     4.24288     0.36172     0.07006    -0.37260
  E(xc)    -439.42895  -439.55998  -439.47281    -0.00845    -0.00115    -0.00675
  Local      23.13966    25.60914    24.02070    -1.07676    -0.19898     0.59933
  n-local   377.00494   377.00494   377.00494     0.00000     0.00000     0.00000
  augment    17.14015    17.14015    17.14015     0.00000     0.00000     0.00000
  Kinetic   619.15612   625.01317   619.56835     0.08194    -0.02014     0.30233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.42543     7.58324     9.18419    -0.30276     0.91131     0.82507
  in kB       2.64558     2.38113     2.88383    -0.09506     0.28615     0.25907
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.40 kB
  Total+kin.     4.556       3.995       4.641      -0.007       0.213       0.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55515652 eV

  energy  without entropy=     -461.28609877  energy(sigma->0) =     -461.42062764
 
 d Force = 0.2322167E-01[ 0.757E-02, 0.389E-01]  d Energy = 0.2321505E-01 0.662E-05
 d Force = 0.2650774E-01[-0.874E-02, 0.618E-01]  d Ewald  = 0.2651210E-01-0.436E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.555157  see above
  kinetic energy EKIN   =         8.350379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.44 K)
  nose potential ES     =        -8.178931
  nose kinetic   EPS    =         0.053617
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330090 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.6010
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        803.91        797.70

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
     LOOP+:  cpu time    5.9106: real time    6.3100


--------------------------------------- Iteration   1018(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4051: real time    1.4053
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5814: real time    1.6147

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.2754419E-01  (-0.1123359E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0600430 magnetization 

  free energy =  -0.461582700733E+03  energy without entropy=  -0.461313311126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1018(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0515: real time    1.0517
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2458: real time    1.2627

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3457546E-05  (-0.3453448E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0600471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  0.7518

  free energy =  -0.461582704190E+03  energy without entropy=  -0.461313320316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1018(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1111
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8280: real time    0.8283
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9514: real time    0.9679

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.3115019E-09  (-0.6861918E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0600471 magnetization 

  free energy =  -0.461582704190E+03  energy without entropy=  -0.461313316212E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1252: real time    0.1252
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.48739  -632.60254  -625.53400     0.37464     1.12911     0.28344
  Hartree     4.81237     3.05421     4.17943     0.35462     0.08484    -0.39855
  E(xc)    -439.42350  -439.55721  -439.46877    -0.00714    -0.00258    -0.00478
  Local      23.13269    25.48924    24.17639    -1.01875    -0.28696     0.70094
  n-local   376.98368   376.98368   376.98368     0.00000     0.00000     0.00000
  augment    17.13946    17.13946    17.13946     0.00000     0.00000     0.00000
  Kinetic   619.12727   624.94038   619.63380     0.06226    -0.01563     0.25473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37309     7.53572     9.19849    -0.23437     0.90877     0.83578
  in kB       2.62915     2.36621     2.88832    -0.07359     0.28535     0.26244
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.37 kB
  Total+kin.     4.507       3.967       4.622       0.006       0.228       0.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58270419 eV

  energy  without entropy=     -461.31331621  energy(sigma->0) =     -461.44801020
 
 d Force = 0.2753746E-01[ 0.121E-01, 0.430E-01]  d Energy = 0.2754767E-01-0.102E-04
 d Force = 0.2761672E-01[-0.720E-02, 0.624E-01]  d Ewald  = 0.2762156E-01-0.484E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.582704  see above
  kinetic energy EKIN   =         8.254776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.47 K)
  nose potential ES     =        -8.035072
  nose kinetic   EPS    =         0.033559
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329442 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5709
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        802.93        797.42

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
     LOOP+:  cpu time    5.7717: real time    6.1172


--------------------------------------- Iteration   1019(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.3402: real time    1.3409
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5179: real time    1.5530

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.3188843E-01  (-0.1132653E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0599543 magnetization 

  free energy =  -0.461614592620E+03  energy without entropy=  -0.461345031111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1019(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1084: real time    0.1266
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0861: real time    1.0864
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2874: real time    1.3065

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2676441E-05  (-0.2656884E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0599588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  0.7277

  free energy =  -0.461614595296E+03  energy without entropy=  -0.461345030310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1019(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8405: real time    0.8407
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9668: real time    0.9797

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3145033E-08  (-0.5802635E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0599588 magnetization 

  free energy =  -0.461614595293E+03  energy without entropy=  -0.461345033400E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.51723  -632.48213  -625.65384     0.41342     1.20048     0.26945
  Hartree     4.83219     3.10097     4.11778     0.34641     0.10277    -0.42204
  E(xc)    -439.41717  -439.55475  -439.46285    -0.00607    -0.00398    -0.00276
  Local      23.12909    25.36860    24.32891    -0.96264    -0.38313     0.79565
  n-local   376.95872   376.95872   376.95872     0.00000     0.00000     0.00000
  augment    17.13871    17.13871    17.13871     0.00000     0.00000     0.00000
  Kinetic   619.09736   624.86635   619.69552     0.04678    -0.01424     0.20460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31017     7.48498     9.21146    -0.16211     0.90191     0.84491
  in kB       2.60939     2.35028     2.89239    -0.05090     0.28320     0.26530
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.34 kB
  Total+kin.     4.461       3.944       4.609       0.021       0.241       0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61459529 eV

  energy  without entropy=     -461.34503340  energy(sigma->0) =     -461.47981435
 
 d Force = 0.3190019E-01[ 0.165E-01, 0.473E-01]  d Energy = 0.3189110E-01 0.909E-05
 d Force = 0.2925725E-01[-0.527E-02, 0.638E-01]  d Ewald  = 0.2926256E-01-0.531E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1456: real time    0.5965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0136

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.614595  see above
  kinetic energy EKIN   =         8.193961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.58 K)
  nose potential ES     =        -7.925799
  nose kinetic   EPS    =         0.017435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328999 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6310
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        802.30        796.76

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
     LOOP+:  cpu time    5.7610: real time    6.5954


--------------------------------------- Iteration   1020(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.3437: real time    1.3441
       DOS:  cpu time    0.0024: real time    0.0079
    CHARGE:  cpu time    0.0596: real time    0.0633
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5199: real time    1.5678

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.3611910E-01  (-0.1180375E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0598578 magnetization 

  free energy =  -0.461650714397E+03  energy without entropy=  -0.461381132987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1020(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1115: real time    0.1967
    SETDIJ:  cpu time    0.0262: real time    0.0395
     EDDAV:  cpu time    1.0733: real time    1.0811
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2776: real time    1.3844

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2858933E-05  (-0.2853788E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0598576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  0.7887

  free energy =  -0.461650717256E+03  energy without entropy=  -0.461381140514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1020(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8423: real time    0.8426
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9673: real time    0.9949

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5635229E-08  (-0.5888643E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0598576 magnetization 

  free energy =  -0.461650717262E+03  energy without entropy=  -0.461381137464E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.55564  -632.36087  -625.76778     0.45477     1.27484     0.26129
  Hartree     4.85286     3.14829     4.05792     0.33721     0.12354    -0.44305
  E(xc)    -439.41059  -439.55268  -439.45526    -0.00522    -0.00532    -0.00072
  Local      23.12698    25.24838    24.47782    -0.90879    -0.48620     0.88266
  n-local   376.92196   376.92196   376.92196     0.00000     0.00000     0.00000
  augment    17.13786    17.13786    17.13786     0.00000     0.00000     0.00000
  Kinetic   619.06784   624.79114   619.75229     0.03494    -0.01568     0.15318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22977     7.42259     9.21332    -0.08708     0.89118     0.85334
  in kB       2.58414     2.33069     2.89298    -0.02734     0.27983     0.26795
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.31 kB
  Total+kin.     4.417       3.924       4.601       0.037       0.253       0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65071726 eV

  energy  without entropy=     -461.38113746  energy(sigma->0) =     -461.51592736
 
 d Force = 0.3611599E-01[ 0.207E-01, 0.515E-01]  d Energy = 0.3612197E-01-0.598E-05
 d Force = 0.3109389E-01[-0.331E-02, 0.655E-01]  d Ewald  = 0.3109949E-01-0.560E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2136


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.650717  see above
  kinetic energy EKIN   =         8.168228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.78 K)
  nose potential ES     =        -7.852612
  nose kinetic   EPS    =         0.006296
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328805 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6546
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        802.15        797.30

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
     LOOP+:  cpu time    5.7467: real time    6.3173


--------------------------------------- Iteration   1021(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1248
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3941: real time    1.3946
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5705: real time    1.6144

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.4000348E-01  (-0.1165264E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0597549 magnetization 

  free energy =  -0.461690720739E+03  energy without entropy=  -0.461421285480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1021(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1239
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0836: real time    1.0839
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2757: real time    1.3026

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3343618E-05  (-0.3313408E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0597509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6135
  0.6135

  free energy =  -0.461690724083E+03  energy without entropy=  -0.461421285055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1021(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8328: real time    0.8333
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9592: real time    0.9730

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1253738E-08  (-0.6908473E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0597509 magnetization 

  free energy =  -0.461690724082E+03  energy without entropy=  -0.461421288531E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.60178  -632.23971  -625.87558     0.49831     1.35137     0.25939
  Hartree     4.87216     3.19578     4.00068     0.32712     0.14688    -0.46120
  E(xc)    -439.40403  -439.55089  -439.44648    -0.00456    -0.00659     0.00131
  Local      23.12856    25.12956    24.62164    -0.85754    -0.59481     0.96092
  n-local   376.89226   376.89226   376.89226     0.00000     0.00000     0.00000
  augment    17.13700    17.13700    17.13700     0.00000     0.00000     0.00000
  Kinetic   619.03908   624.71533   619.80364     0.02702    -0.02009     0.10106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15176     7.36783     9.22166    -0.00964     0.87677     0.86148
  in kB       2.55965     2.31349     2.89560    -0.00303     0.27530     0.27050
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.71 kB
  total pressure  =      4.30 kB
  Total+kin.     4.382       3.914       4.603       0.055       0.263       0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69072408 eV

  energy  without entropy=     -461.42128853  energy(sigma->0) =     -461.55600631
 
 d Force = 0.4002069E-01[ 0.246E-01, 0.555E-01]  d Energy = 0.4000682E-01 0.139E-04
 d Force = 0.3277558E-01[-0.165E-02, 0.672E-01]  d Ewald  = 0.3278170E-01-0.611E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.690724  see above
  kinetic energy EKIN   =         8.177347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.07 K)
  nose potential ES     =        -7.816146
  nose kinetic   EPS    =         0.000695
  ---------------------------------------------------
  total energy   ETOTAL =      -461.328828 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.6457
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        802.42        797.27

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    5.7803: real time    6.2443


--------------------------------------- Iteration   1022(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.4955: real time    1.4959
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6721: real time    1.7081

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4347201E-01  (-0.1193148E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0596466 magnetization 

  free energy =  -0.461734196091E+03  energy without entropy=  -0.461465063953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1022(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1197
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2855

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5173059E-05  (-0.5168945E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0596359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  0.7631

  free energy =  -0.461734201264E+03  energy without entropy=  -0.461465073405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1022(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8620: real time    0.8623
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9860: real time    1.0027

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4283129E-07  (-0.8627253E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0596359 magnetization 

  free energy =  -0.461734201307E+03  energy without entropy=  -0.461465070431E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3335: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.65463  -632.11945  -625.97696     0.54365     1.42920     0.26411
  Hartree     4.89183     3.24313     3.94620     0.31624     0.17248    -0.47646
  E(xc)    -439.39749  -439.54915  -439.43716    -0.00405    -0.00774     0.00328
  Local      23.13148    25.01289    24.75971    -0.80906    -0.70769     1.02974
  n-local   376.86054   376.86054   376.86054     0.00000     0.00000     0.00000
  augment    17.13609    17.13609    17.13609     0.00000     0.00000     0.00000
  Kinetic   619.01260   624.63908   619.84871     0.02237    -0.02705     0.04959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06892     7.31163     9.22564     0.06915     0.85920     0.87027
  in kB       2.53364     2.29585     2.89685     0.02171     0.26979     0.27326
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.72 kB
  total pressure  =      4.29 kB
  Total+kin.     4.352       3.911       4.610       0.074       0.271       0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73420131 eV

  energy  without entropy=     -461.46507043  energy(sigma->0) =     -461.59963587
 
 d Force = 0.4347528E-01[ 0.279E-01, 0.590E-01]  d Energy = 0.4347723E-01-0.195E-05
 d Force = 0.3396016E-01[-0.638E-03, 0.686E-01]  d Ewald  = 0.3396647E-01-0.631E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.734201  see above
  kinetic energy EKIN   =         8.220617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.41 K)
  nose potential ES     =        -7.816176
  nose kinetic   EPS    =         0.000660
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329101 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6184
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        802.11        797.34

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.9030: real time    6.3196


--------------------------------------- Iteration   1023(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5879: real time    1.5884
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7639: real time    1.8004

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4635141E-01  (-0.1163847E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0595287 magnetization 

  free energy =  -0.461780552671E+03  energy without entropy=  -0.461511890515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1023(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1246
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2784

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7489260E-05  (-0.7469287E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0595123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6405
  0.6405

  free energy =  -0.461780560160E+03  energy without entropy=  -0.461511894819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1023(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1214
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8954: real time    0.8955
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0211: real time    1.0462

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6195251E-07  (-0.1217006E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0595123 magnetization 

  free energy =  -0.461780560222E+03  energy without entropy=  -0.461511897931E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.71295  -632.00081  -626.07160     0.59034     1.50747     0.27573
  Hartree     4.90979     3.29007     3.89526     0.30462     0.20000    -0.48843
  E(xc)    -439.39072  -439.54711  -439.42792    -0.00370    -0.00875     0.00518
  Local      23.13734    24.89895    24.89049    -0.76355    -0.82345     1.08828
  n-local   376.82409   376.82409   376.82409     0.00000     0.00000     0.00000
  augment    17.13510    17.13510    17.13510     0.00000     0.00000     0.00000
  Kinetic   618.98907   624.56277   619.88730     0.02119    -0.03658    -0.00057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98023     7.25157     9.22122     0.14890     0.83868     0.88019
  in kB       2.50579     2.27699     2.89546     0.04675     0.26335     0.27638
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.29 kB
  Total+kin.     4.327       3.913       4.622       0.094       0.278       0.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78056022 eV

  energy  without entropy=     -461.51189793  energy(sigma->0) =     -461.64622908
 
 d Force = 0.4634822E-01[ 0.306E-01, 0.621E-01]  d Energy = 0.4635892E-01-0.107E-04
 d Force = 0.3431659E-01[-0.600E-03, 0.692E-01]  d Ewald  = 0.3432299E-01-0.640E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.780560  see above
  kinetic energy EKIN   =         8.296871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.78 K)
  nose potential ES     =        -7.851634
  nose kinetic   EPS    =         0.005715
  ---------------------------------------------------
  total energy   ETOTAL =      -461.329609 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5765
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        802.54        796.64

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    6.0332: real time    6.4155


--------------------------------------- Iteration   1024(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.3901: real time    1.3904
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5663: real time    1.6077

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.4849832E-01  (-0.1048669E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0593958 magnetization 

  free energy =  -0.461829058484E+03  energy without entropy=  -0.461561021197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1024(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0626: real time    1.0628
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3412310E-05  (-0.3398553E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0593778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  0.7667

  free energy =  -0.461829061896E+03  energy without entropy=  -0.461561029271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1024(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8284: real time    0.8286
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9504: real time    0.9696

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2436582E-07  (-0.6438339E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0593778 magnetization 

  free energy =  -0.461829061920E+03  energy without entropy=  -0.461561027020E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.77535  -631.88444  -626.15910     0.63795     1.58528     0.29442
  Hartree     4.92802     3.33635     3.84829     0.29241     0.22911    -0.49725
  E(xc)    -439.38355  -439.54446  -439.41927    -0.00349    -0.00962     0.00695
  Local      23.14326    24.78828    25.01272    -0.72107    -0.94081     1.13611
  n-local   376.78882   376.78882   376.78882     0.00000     0.00000     0.00000
  augment    17.13402    17.13402    17.13402     0.00000     0.00000     0.00000
  Kinetic   618.97019   624.48670   619.91896     0.02280    -0.04826    -0.04797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89391     7.19377     9.21295     0.22859     0.81570     0.89227
  in kB       2.47868     2.25884     2.89286     0.07178     0.25613     0.28017
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.29 kB
  Total+kin.     4.310       3.923       4.640       0.115       0.284       0.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.82906192 eV

  energy  without entropy=     -461.56102702  energy(sigma->0) =     -461.69504447
 
 d Force = 0.4847442E-01[ 0.325E-01, 0.645E-01]  d Energy = 0.4850170E-01-0.273E-04
 d Force = 0.3354278E-01[-0.183E-02, 0.689E-01]  d Ewald  = 0.3354933E-01-0.655E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.829062  see above
  kinetic energy EKIN   =         8.404414
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.12 K)
  nose potential ES     =        -7.920637
  nose kinetic   EPS    =         0.014942
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330343 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5730
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        802.23        796.52

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    5.7570: real time    6.1227


--------------------------------------- Iteration   1025(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5384: real time    1.5389
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7150: real time    1.7518

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.4970928E-01  (-0.1035842E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0592642 magnetization 

  free energy =  -0.461878771178E+03  energy without entropy=  -0.461611522403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1025(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0505: real time    1.0508
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2423: real time    1.2598

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5154237E-05  (-0.5129715E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0592420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.6715

  free energy =  -0.461878776332E+03  energy without entropy=  -0.461611525341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1025(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1102
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8520: real time    0.8524
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9760: real time    0.9923

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2418255E-07  (-0.8889703E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0592420 magnetization 

  free energy =  -0.461878776356E+03  energy without entropy=  -0.461611528854E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1238: real time    0.1237
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.84027  -631.77091  -626.23908     0.68601     1.66175     0.32029
  Hartree     4.94471     3.38195     3.80579     0.27958     0.25953    -0.50260
  E(xc)    -439.37600  -439.54098  -439.41162    -0.00342    -0.01037     0.00855
  Local      23.15021    24.68095    25.12501    -0.68170    -1.05844     1.17256
  n-local   376.76261   376.76261   376.76261     0.00000     0.00000     0.00000
  augment    17.13290    17.13290    17.13290     0.00000     0.00000     0.00000
  Kinetic   618.95691   624.41147   619.94393     0.02729    -0.06209    -0.09188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.81958     7.14650     9.20807     0.30776     0.79038     0.90693
  in kB       2.45534     2.24400     2.89133     0.09664     0.24818     0.28478
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.30 kB
  Total+kin.     4.303       3.942       4.665       0.136       0.288       0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.87877636 eV

  energy  without entropy=     -461.61152885  energy(sigma->0) =     -461.74515261
 
 d Force = 0.4970392E-01[ 0.333E-01, 0.661E-01]  d Energy = 0.4971444E-01-0.105E-04
 d Force = 0.3135424E-01[-0.460E-02, 0.673E-01]  d Ewald  = 0.3136087E-01-0.662E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2159


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.878776  see above
  kinetic energy EKIN   =         8.540985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.36 K)
  nose potential ES     =        -8.020528
  nose kinetic   EPS    =         0.027069
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331251 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5771
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        802.27        795.16

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9206: real time    6.2944


--------------------------------------- Iteration   1026(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8287: real time    0.8291
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.0053: real time    1.0421

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.4988831E-01  (-0.9600414E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0591325 magnetization 

  free energy =  -0.461928664645E+03  energy without entropy=  -0.461662350177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1026(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1267
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.1515: real time    1.1517
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3467: real time    1.3732

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.1471822E-05  (-0.1448689E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0591057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  0.7682

  free energy =  -0.461928666117E+03  energy without entropy=  -0.461662356336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1026(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1066: real time    0.1295
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8071: real time    0.8074
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9421: real time    0.9656

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1818034E-07  (-0.3758809E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0591057 magnetization 

  free energy =  -0.461928666099E+03  energy without entropy=  -0.461662353717E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.90600  -631.66072  -626.31103     0.73406     1.73597     0.35333
  Hartree     4.96186     3.42650     3.76833     0.26623     0.29092    -0.50456
  E(xc)    -439.36850  -439.53661  -439.40539    -0.00350    -0.01099     0.00994
  Local      23.15502    24.57743    25.22584    -0.64535    -1.17517     1.19729
  n-local   376.72278   376.72278   376.72278     0.00000     0.00000     0.00000
  augment    17.13179    17.13179    17.13179     0.00000     0.00000     0.00000
  Kinetic   618.95114   624.33724   619.96222     0.03389    -0.07747    -0.13090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.73660     7.08692     9.18306     0.38534     0.76325     0.92510
  in kB       2.42929     2.22529     2.88348     0.12100     0.23966     0.29048
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.32 kB
  Total+kin.     4.299       3.963       4.690       0.158       0.290       0.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92866610 eV

  energy  without entropy=     -461.66235372  energy(sigma->0) =     -461.79550991
 
 d Force = 0.4988684E-01[ 0.331E-01, 0.666E-01]  d Energy = 0.4988974E-01-0.290E-05
 d Force = 0.2749544E-01[-0.915E-02, 0.641E-01]  d Ewald  = 0.2750187E-01-0.643E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.928666  see above
  kinetic energy EKIN   =         8.703693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.42 K)
  nose potential ES     =        -8.147936
  nose kinetic   EPS    =         0.040592
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332318 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5923
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        802.23        795.35

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.2807: real time    5.6753


--------------------------------------- Iteration   1027(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0057: real time    1.0059
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.1811: real time    1.2198

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.4887687E-01  (-0.9205969E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0590071 magnetization 

  free energy =  -0.461977542987E+03  energy without entropy=  -0.461712306074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1027(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1516: real time    1.1519
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3404: real time    1.3563

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.1856314E-05  (-0.1830202E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0589774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110

  free energy =  -0.461977544843E+03  energy without entropy=  -0.461712306781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1027(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8011: real time    0.8013
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9256: real time    0.9411

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.1196486E-07  (-0.4554251E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0589774 magnetization 

  free energy =  -0.461977544831E+03  energy without entropy=  -0.461712309735E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.97072  -631.55435  -626.37444     0.78162     1.80705     0.39343
  Hartree     4.97766     3.47017     3.73649     0.25246     0.32299    -0.50289
  E(xc)    -439.36162  -439.53142  -439.40105    -0.00373    -0.01146     0.01107
  Local      23.15855    24.47742    25.31351    -0.61212    -1.28975     1.20984
  n-local   376.69164   376.69164   376.69164     0.00000     0.00000     0.00000
  augment    17.13075    17.13075    17.13075     0.00000     0.00000     0.00000
  Kinetic   618.95372   624.26497   619.97432     0.04270    -0.09428    -0.16440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.66849     7.03768     9.15972     0.46093     0.73455     0.94705
  in kB       2.40790     2.20983     2.87615     0.14473     0.23065     0.29737
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.34 kB
  Total+kin.     4.305       3.993       4.720       0.180       0.292       0.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.97754483 eV

  energy  without entropy=     -461.71230974  energy(sigma->0) =     -461.84492728
 
 d Force = 0.4887742E-01[ 0.317E-01, 0.661E-01]  d Energy = 0.4887873E-01-0.132E-05
 d Force = 0.2174804E-01[-0.157E-01, 0.592E-01]  d Ewald  = 0.2175437E-01-0.632E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.977545  see above
  kinetic energy EKIN   =         8.888944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.17 K)
  nose potential ES     =        -8.298843
  nose kinetic   EPS    =         0.053923
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333521 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.5733
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        802.07        795.98

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.4369: real time    5.7960


--------------------------------------- Iteration   1028(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1165
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.3620: real time    1.3627
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5380: real time    1.5745

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.4662297E-01  (-0.9282664E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0588924 magnetization 

  free energy =  -0.462024167817E+03  energy without entropy=  -0.461760129604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1028(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1114
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0491: real time    1.0493
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2321: real time    1.2543

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2313798E-05  (-0.2287529E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0588593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  0.6888

  free energy =  -0.462024170130E+03  energy without entropy=  -0.461760137511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1028(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1072
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8101: real time    0.8103
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9348: real time    0.9467

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.5222773E-08  (-0.5064171E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0588593 magnetization 

  free energy =  -0.462024170125E+03  energy without entropy=  -0.461760135113E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2173: real time    0.2174
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.03249  -631.45220  -626.42877     0.82821     1.87413     0.44037
  Hartree     4.99427     3.51243     3.71105     0.23832     0.35537    -0.49776
  E(xc)    -439.35601  -439.52563  -439.39916    -0.00410    -0.01178     0.01188
  Local      23.15720    24.38142    25.38618    -0.58191    -1.40099     1.21013
  n-local   376.66289   376.66289   376.66289     0.00000     0.00000     0.00000
  augment    17.12979    17.12979    17.12979     0.00000     0.00000     0.00000
  Kinetic   618.96652   624.19497   619.98055     0.05308    -0.11189    -0.19124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61067     6.99218     9.13103     0.53360     0.70484     0.97338
  in kB       2.38975     2.19554     2.86714     0.16755     0.22132     0.30564
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.37 kB
  Total+kin.     4.318       4.028       4.753       0.202       0.292       0.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.02417013 eV

  energy  without entropy=     -461.76013511  energy(sigma->0) =     -461.89215262
 
 d Force = 0.4661947E-01[ 0.290E-01, 0.643E-01]  d Energy = 0.4662529E-01-0.582E-05
 d Force = 0.1393743E-01[-0.244E-01, 0.522E-01]  d Ewald  = 0.1394326E-01-0.583E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.024170  see above
  kinetic energy EKIN   =         9.092469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.50 K)
  nose potential ES     =        -8.468677
  nose kinetic   EPS    =         0.065544
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334834 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3778: real time    0.6144
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        802.85        796.29

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.6857: real time    6.0947


--------------------------------------- Iteration   1029(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3647: real time    1.3650
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5400: real time    1.5774

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.4301805E-01  (-0.9857424E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0587932 magnetization 

  free energy =  -0.462067188182E+03  energy without entropy=  -0.461804458924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1029(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0357: real time    1.0359
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2265: real time    1.2427

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2591962E-05  (-0.2569985E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0587596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788

  free energy =  -0.462067190774E+03  energy without entropy=  -0.461804461777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1029(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8393: real time    0.8395
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9657: real time    0.9799

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.9012638E-08  (-0.5137529E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0587596 magnetization 

  free energy =  -0.462067190783E+03  energy without entropy=  -0.461804464172E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.08933  -631.35463  -626.47345     0.87333     1.93633     0.49380
  Hartree     5.01016     3.55367     3.69237     0.22394     0.38773    -0.48901
  E(xc)    -439.35210  -439.51951  -439.40023    -0.00461    -0.01196     0.01233
  Local      23.15133    24.28893    25.44229    -0.55477    -1.50764     1.19800
  n-local   376.64159   376.64159   376.64159     0.00000     0.00000     0.00000
  augment    17.12898    17.12898    17.12898     0.00000     0.00000     0.00000
  Kinetic   618.99090   624.12782   619.98168     0.06503    -0.13002    -0.21100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57003     6.95536     9.10174     0.60292     0.67444     1.00413
  in kB       2.37699     2.18398     2.85794     0.18932     0.21177     0.31530
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.40 kB
  Total+kin.     4.341       4.069       4.789       0.224       0.291       0.295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.06719078 eV

  energy  without entropy=     -461.80446417  energy(sigma->0) =     -461.93582748
 
 d Force = 0.4302854E-01[ 0.248E-01, 0.612E-01]  d Energy = 0.4302066E-01 0.788E-05
 d Force = 0.3941851E-02[-0.353E-01, 0.432E-01]  d Ewald  = 0.3947044E-02-0.519E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.067191  see above
  kinetic energy EKIN   =         9.309247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.23 K)
  nose potential ES     =        -8.652413
  nose kinetic   EPS    =         0.074154
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336203 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3739: real time    0.5603
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        802.70        796.33

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.7043: real time    6.0496


--------------------------------------- Iteration   1030(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1323
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.2961: real time    1.2971
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4720: real time    1.5245

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.3806269E-01  (-0.1032664E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0587203 magnetization 

  free energy =  -0.462105253466E+03  energy without entropy=  -0.461843912695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1030(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1183
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0460: real time    1.0463
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2358: real time    1.2580

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2688735E-05  (-0.2657711E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0586841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571

  free energy =  -0.462105256154E+03  energy without entropy=  -0.461843921740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1030(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1077
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8071: real time    0.8073
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9233: real time    0.9434

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.3532023E-08  (-0.5904289E-07)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0586841 magnetization 

  free energy =  -0.462105256158E+03  energy without entropy=  -0.461843919300E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.13924  -631.26198  -626.50789     0.91650     1.99284     0.55324
  Hartree     5.02730     3.59339     3.68142     0.20940     0.41973    -0.47691
  E(xc)    -439.35015  -439.51350  -439.40459    -0.00524    -0.01205     0.01242
  Local      23.13738    24.20043    25.47970    -0.53065    -1.60859     1.17373
  n-local   376.63299   376.63299   376.63299     0.00000     0.00000     0.00000
  augment    17.12836    17.12836    17.12836     0.00000     0.00000     0.00000
  Kinetic   619.02875   624.06370   619.97841     0.07806    -0.14811    -0.22291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.55390     6.93190     9.07690     0.66807     0.64381     1.03957
  in kB       2.37192     2.17661     2.85014     0.20977     0.20216     0.32643
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.44 kB
  Total+kin.     4.373       4.117       4.828       0.245       0.290       0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10525616 eV

  energy  without entropy=     -461.84391930  energy(sigma->0) =     -461.97458773
 
 d Force = 0.3804293E-01[ 0.193E-01, 0.567E-01]  d Energy = 0.3806537E-01-0.224E-04
 d Force =-0.8286000E-02[-0.484E-01, 0.319E-01]  d Ewald  =-0.8281610E-02-0.439E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.105256  see above
  kinetic energy EKIN   =         9.533514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.20 K)
  nose potential ES     =        -8.844701
  nose kinetic   EPS    =         0.078810
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337634 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5563
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        803.24        796.33

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.6164: real time    5.9892


--------------------------------------- Iteration   1031(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.3656: real time    1.3658
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5416: real time    1.5766

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.3173261E-01  (-0.1143171E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0586758 magnetization 

  free energy =  -0.462136988760E+03  energy without entropy=  -0.461877093822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1031(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1121
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0525: real time    1.0528
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2610

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2902894E-05  (-0.2869703E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0586431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788

  free energy =  -0.462136991663E+03  energy without entropy=  -0.461877098898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1031(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1089
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8148: real time    0.8152
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9410: real time    0.9520

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.4343747E-08  (-0.6005907E-07)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0586431 magnetization 

  free energy =  -0.462136991667E+03  energy without entropy=  -0.461877100444E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3340: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18028  -631.17456  -626.53157     0.95725     2.04291     0.61805
  Hartree     5.04427     3.63198     3.67823     0.19476     0.45100    -0.46132
  E(xc)    -439.35020  -439.50817  -439.41219    -0.00600    -0.01208     0.01222
  Local      23.11545    24.11552    25.49718    -0.50950    -1.70270     1.13736
  n-local   376.62065   376.62065   376.62065     0.00000     0.00000     0.00000
  augment    17.12801    17.12801    17.12801     0.00000     0.00000     0.00000
  Kinetic   619.08143   624.00296   619.97188     0.09214    -0.16574    -0.22686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.54784     6.90489     9.04070     0.72865     0.61338     1.07945
  in kB       2.37002     2.16813     2.83878     0.22880     0.19260     0.33895
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.48 kB
  Total+kin.     4.410       4.164       4.863       0.265       0.287       0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.13699167 eV

  energy  without entropy=     -461.87710044  energy(sigma->0) =     -462.00704606
 
 d Force = 0.3173495E-01[ 0.125E-01, 0.509E-01]  d Energy = 0.3173551E-01-0.560E-06
 d Force =-0.2271021E-01[-0.638E-01, 0.184E-01]  d Ewald  =-0.2270665E-01-0.356E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.136992  see above
  kinetic energy EKIN   =         9.758939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.21 K)
  nose potential ES     =        -9.040006
  nose kinetic   EPS    =         0.079024
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339034 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5720
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        803.24        797.07

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.7127: real time    6.0622


--------------------------------------- Iteration   1032(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.3357: real time    1.3363
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5116: real time    1.5508

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.2410974E-01  (-0.1246995E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0586778 magnetization 

  free energy =  -0.462161101405E+03  energy without entropy=  -0.461902673863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1032(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0459: real time    1.0461
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2358: real time    1.2533

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3585813E-05  (-0.3572607E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0586425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809

  free energy =  -0.462161104991E+03  energy without entropy=  -0.461902684733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1032(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1090
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8448: real time    0.8450
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9724: real time    0.9828

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2976776E-07  (-0.7292809E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0586425 magnetization 

  free energy =  -0.462161105020E+03  energy without entropy=  -0.461902682065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.21058  -631.09264  -626.54398     0.99509     2.08583     0.68749
  Hartree     5.06317     3.66893     3.68385     0.18011     0.48126    -0.44256
  E(xc)    -439.35228  -439.50431  -439.42237    -0.00685    -0.01209     0.01177
  Local      23.08190    24.03491    25.49246    -0.49126    -1.78904     1.08947
  n-local   376.61528   376.61528   376.61528     0.00000     0.00000     0.00000
  augment    17.12797    17.12797    17.12797     0.00000     0.00000     0.00000
  Kinetic   619.15053   623.94531   619.96334     0.10683    -0.18238    -0.22256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.56451     6.88395     9.00506     0.78392     0.58358     1.12361
  in kB       2.37525     2.16156     2.82759     0.24615     0.18324     0.35281
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.52 kB
  Total+kin.     4.454       4.213       4.899       0.285       0.282       0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.16110502 eV

  energy  without entropy=     -461.90268207  energy(sigma->0) =     -462.03189354
 
 d Force = 0.2411957E-01[ 0.441E-02, 0.438E-01]  d Energy = 0.2411335E-01 0.621E-05
 d Force =-0.3921780E-01[-0.812E-01, 0.277E-02]  d Ewald  =-0.3921484E-01-0.297E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.161105  see above
  kinetic energy EKIN   =         9.978672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.03 K)
  nose potential ES     =        -9.232765
  nose kinetic   EPS    =         0.074822
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340376 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3752: real time    0.5563
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        804.06        796.02

    ORTHCH:  cpu time    0.1006: real time    0.1006
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.7006: real time    6.0594


--------------------------------------- Iteration   1033(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1339
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4536: real time    1.4539
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6285: real time    1.6824

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1528060E-01  (-0.1293591E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0587235 magnetization 

  free energy =  -0.462176385595E+03  energy without entropy=  -0.461919419859E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1033(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0586: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2655

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3973007E-05  (-0.3936895E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0586913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.462176389568E+03  energy without entropy=  -0.461919425158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1033(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8733: real time    0.8735
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0009: real time    1.0204

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2594743E-07  (-0.8221080E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0586913 magnetization 

  free energy =  -0.462176389594E+03  energy without entropy=  -0.461919426221E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0682
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2947
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.22847  -631.01644  -626.54468     1.02958     2.12100     0.76068
  Hartree     5.08239     3.70454     3.69806     0.16558     0.51016    -0.42060
  E(xc)    -439.35650  -439.50281  -439.43395    -0.00778    -0.01205     0.01112
  Local      23.03726    23.95837    25.46457    -0.47600    -1.86666     1.03045
  n-local   376.62059   376.62059   376.62059     0.00000     0.00000     0.00000
  augment    17.12832    17.12832    17.12832     0.00000     0.00000     0.00000
  Kinetic   619.23707   623.89070   619.95428     0.12206    -0.19752    -0.21019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.60917     6.87177     8.97570     0.83344     0.55492     1.17146
  in kB       2.38927     2.15773     2.81836     0.26170     0.17424     0.36784
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.57 kB
  Total+kin.     4.505       4.263       4.933       0.303       0.277       0.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.17638959 eV

  energy  without entropy=     -461.91942622  energy(sigma->0) =     -462.04790791
 
 d Force = 0.1530057E-01[-0.484E-02, 0.354E-01]  d Energy = 0.1528457E-01 0.160E-04
 d Force =-0.5759760E-01[-0.100E+00,-0.148E-01]  d Ewald  =-0.5759597E-01-0.163E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.176390  see above
  kinetic energy EKIN   =        10.185601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.46 K)
  nose potential ES     =        -9.417557
  nose kinetic   EPS    =         0.066733
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341613 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3742: real time    0.6159
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        804.22        795.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.8659: real time    6.3201


--------------------------------------- Iteration   1034(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5650: real time    1.5651
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7411: real time    1.7755

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5510625E-02  (-0.1289271E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0588202 magnetization 

  free energy =  -0.462181900193E+03  energy without entropy=  -0.461926351901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1034(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0514: real time    1.0518
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2441: real time    1.2616

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4745600E-05  (-0.4742471E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0587847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.462181904938E+03  energy without entropy=  -0.461926361041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1034(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8533: real time    0.8535
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9797: real time    0.9951

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3703053E-07  (-0.8303032E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0587847 magnetization 

  free energy =  -0.462181904975E+03  energy without entropy=  -0.461926359713E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.23248  -630.94620  -626.53337     1.06027     2.14793     0.83662
  Hartree     5.10405     3.73836     3.72194     0.15132     0.53735    -0.39594
  E(xc)    -439.36323  -439.50459  -439.44551    -0.00876    -0.01191     0.01026
  Local      22.97826    23.88661    25.41137    -0.46381    -1.93474     0.96136
  n-local   376.63324   376.63324   376.63324     0.00000     0.00000     0.00000
  augment    17.12903    17.12903    17.12903     0.00000     0.00000     0.00000
  Kinetic   619.34195   623.83873   619.94601     0.13752    -0.21073    -0.18983
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.67932     6.86368     8.95121     0.87653     0.52790     1.22246
  in kB       2.41130     2.15519     2.81068     0.27523     0.16576     0.38385
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.61 kB
  Total+kin.     4.562       4.311       4.966       0.320       0.271       0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.18190498 eV

  energy  without entropy=     -461.92635971  energy(sigma->0) =     -462.05413234
 
 d Force = 0.5521323E-02[-0.150E-01, 0.260E-01]  d Energy = 0.5515381E-02 0.594E-05
 d Force =-0.7753312E-01[-0.121E+00,-0.340E-01]  d Ewald  =-0.7753249E-01-0.622E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.181905  see above
  kinetic energy EKIN   =        10.372732
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.28 K)
  nose potential ES     =        -9.589279
  nose kinetic   EPS    =         0.055728
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342723 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6039
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        803.83        795.43

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9561: real time    6.3372


--------------------------------------- Iteration   1035(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4850: real time    1.4857
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6608: real time    1.6989

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.5063322E-02  (-0.1283963E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0589544 magnetization 

  free energy =  -0.462176841617E+03  energy without entropy=  -0.461922640122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1035(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0493: real time    1.0495
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2423: real time    1.2589

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4812423E-05  (-0.4780286E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0589252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5671
  0.5671

  free energy =  -0.462176846429E+03  energy without entropy=  -0.461922647338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1035(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1120
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8528: real time    0.8532
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9780: real time    0.9938

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1915214E-07  (-0.9379327E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0589252 magnetization 

  free energy =  -0.462176846448E+03  energy without entropy=  -0.461922647396E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.22147  -630.88212  -626.50984     1.08676     2.16623     0.91418
  Hartree     5.12660     3.77077     3.75494     0.13749     0.56248    -0.36867
  E(xc)    -439.37298  -439.51036  -439.45590    -0.00975    -0.01166     0.00913
  Local      22.90585    23.81943    25.33256    -0.45483    -1.99245     0.88309
  n-local   376.65838   376.65838   376.65838     0.00000     0.00000     0.00000
  augment    17.13012    17.13012    17.13012     0.00000     0.00000     0.00000
  Kinetic   619.46553   623.78907   619.94000     0.15310    -0.22155    -0.16207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78055     6.86380     8.93878     0.91277     0.50305     1.27565
  in kB       2.44309     2.15523     2.80677     0.28661     0.15796     0.40055
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.66 kB
  Total+kin.     4.624       4.357       4.996       0.335       0.264       0.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.17684645 eV

  energy  without entropy=     -461.92264740  energy(sigma->0) =     -462.04974692
 
 d Force =-0.5062486E-02[-0.259E-01, 0.158E-01]  d Energy =-0.5058527E-02-0.396E-05
 d Force =-0.9861898E-01[-0.143E+00,-0.545E-01]  d Ewald  =-0.9861939E-01 0.414E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.176846  see above
  kinetic energy EKIN   =        10.533403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.27 K)
  nose potential ES     =        -9.743314
  nose kinetic   EPS    =         0.043091
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343666 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5719
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.24        795.31

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.8680: real time    6.2250


--------------------------------------- Iteration   1036(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1197
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5073: real time    1.5080
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6836: real time    1.7229

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1621867E-01  (-0.1294302E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0591421 magnetization 

  free energy =  -0.462160627758E+03  energy without entropy=  -0.461907673301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1036(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0759: real time    1.0764
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2714: real time    1.2881

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4533035E-05  (-0.4532014E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0591164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  0.7626

  free energy =  -0.462160632291E+03  energy without entropy=  -0.461907678576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1036(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1148
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8181: real time    0.8188
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9387: real time    0.9632

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.4552339E-07  (-0.7901110E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0591164 magnetization 

  free energy =  -0.462160632337E+03  energy without entropy=  -0.461907678515E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.19465  -630.82437  -626.47405     1.10869     2.17566     0.99217
  Hartree     5.15182     3.80101     3.79792     0.12422     0.58531    -0.33922
  E(xc)    -439.38629  -439.52043  -439.46455    -0.01072    -0.01129     0.00771
  Local      22.81764    23.75793    25.22673    -0.44919    -2.03930     0.79693
  n-local   376.69174   376.69174   376.69174     0.00000     0.00000     0.00000
  augment    17.13163    17.13163    17.13163     0.00000     0.00000     0.00000
  Kinetic   619.60808   623.74097   619.93772     0.16850    -0.22960    -0.12747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.90849     6.86699     8.93564     0.94150     0.48078     1.33012
  in kB       2.48326     2.15623     2.80579     0.29563     0.15096     0.41766
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.70 kB
  Total+kin.     4.690       4.396       5.023       0.349       0.257       0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.16063234 eV

  energy  without entropy=     -461.90767851  energy(sigma->0) =     -462.03415543
 
 d Force =-0.1625237E-01[-0.373E-01, 0.482E-02]  d Energy =-0.1621411E-01-0.383E-04
 d Force =-0.1203705E+00[-0.165E+00,-0.758E-01]  d Ewald  =-0.1203716E+00 0.116E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.160632  see above
  kinetic energy EKIN   =        10.661653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.25 K)
  nose potential ES     =        -9.875699
  nose kinetic   EPS    =         0.030250
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344429 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3748: real time    0.5575
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        802.50        795.12

    ORTHCH:  cpu time    0.1016: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.8727: real time    6.2362


--------------------------------------- Iteration   1037(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1178
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5892: real time    1.5894
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7645: real time    1.8022

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2771665E-01  (-0.1386170E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0593870 magnetization 

  free energy =  -0.462132915639E+03  energy without entropy=  -0.461881086792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1037(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0441: real time    1.0444
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2206: real time    1.2513

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7037534E-05  (-0.7003831E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0593702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483

  free energy =  -0.462132922676E+03  energy without entropy=  -0.461881094591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1037(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9385: real time    0.9387
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0636: real time    1.0800

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4163894E-07  (-0.1363085E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0593702 magnetization 

  free energy =  -0.462132922718E+03  energy without entropy=  -0.461881094102E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.15160  -630.77310  -626.42614     1.12572     2.17612     1.06936
  Hartree     5.17817     3.82971     3.84975     0.11167     0.60552    -0.30787
  E(xc)    -439.40342  -439.53465  -439.47171    -0.01166    -0.01085     0.00602
  Local      22.71511    23.70159    25.09494    -0.44708    -2.07474     0.70418
  n-local   376.73533   376.73533   376.73533     0.00000     0.00000     0.00000
  augment    17.13366    17.13366    17.13366     0.00000     0.00000     0.00000
  Kinetic   619.76946   623.69438   619.94023     0.18369    -0.23462    -0.08689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06522     6.87542     8.94456     0.96234     0.46143     1.38479
  in kB       2.53247     2.15888     2.80859     0.30217     0.14489     0.43482
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.74 kB
  Total+kin.     4.758       4.430       5.045       0.360       0.249       0.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.13292272 eV

  energy  without entropy=     -461.88109410  energy(sigma->0) =     -462.00700841
 
 d Force =-0.2771104E-01[-0.489E-01,-0.650E-02]  d Energy =-0.2770962E-01-0.142E-05
 d Force =-0.1422264E+00[-0.187E+00,-0.974E-01]  d Ewald  =-0.1422286E+00 0.223E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.132923  see above
  kinetic energy EKIN   =        10.752697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.08 K)
  nose potential ES     =        -9.983274
  nose kinetic   EPS    =         0.018588
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344912 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5810
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        802.03        794.96

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    6.0368: real time    6.4240


--------------------------------------- Iteration   1038(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6025: real time    1.6027
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7788: real time    1.8161

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3909452E-01  (-0.1426060E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0596955 magnetization 

  free energy =  -0.462093828158E+03  energy without entropy=  -0.461842989379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1038(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1097
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0488: real time    1.0491
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2557

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7727700E-05  (-0.7743530E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0596768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6611
  0.6611

  free energy =  -0.462093835886E+03  energy without entropy=  -0.461842995689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1038(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9537: real time    0.9540
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0779: real time    1.0923

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7176550E-07  (-0.1305621E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0596768 magnetization 

  free energy =  -0.462093835958E+03  energy without entropy=  -0.461842996127E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.09236  -630.72848  -626.36641     1.13758     2.16765     1.14446
  Hartree     5.20744     3.85571     3.91148     0.09998     0.62285    -0.27503
  E(xc)    -439.42428  -439.55233  -439.47834    -0.01256    -0.01037     0.00413
  Local      22.59648    23.65189    24.93639    -0.44868    -2.09836     0.60628
  n-local   376.79190   376.79190   376.79190     0.00000     0.00000     0.00000
  augment    17.13612    17.13612    17.13612     0.00000     0.00000     0.00000
  Kinetic   619.94894   623.64851   619.94836     0.19840    -0.23644    -0.04128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.25276     6.89182     8.96801     0.97472     0.44533     1.43856
  in kB       2.59136     2.16403     2.81595     0.30606     0.13983     0.45171
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.78 kB
  Total+kin.     4.828       4.458       5.063       0.370       0.240       0.410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.09383596 eV

  energy  without entropy=     -461.84299613  energy(sigma->0) =     -461.96841604
 
 d Force =-0.3908633E-01[-0.603E-01,-0.179E-01]  d Energy =-0.3908676E-01 0.431E-06
 d Force =-0.1635843E+00[-0.208E+00,-0.119E+00]  d Ewald  =-0.1635874E+00 0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.093836  see above
  kinetic energy EKIN   =        10.803240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.65 K)
  nose potential ES     =       -10.063792
  nose kinetic   EPS    =         0.009257
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345130 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5612
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.46        795.27

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.0780: real time    6.4372


--------------------------------------- Iteration   1039(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5482: real time    1.5484
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7234: real time    1.7611

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5013633E-01  (-0.1495552E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600419 magnetization 

  free energy =  -0.462043699554E+03  energy without entropy=  -0.461793705154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1039(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1628: real time    1.1639
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.3513: real time    1.3709

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.4704060E-05  (-0.4699326E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7458
  0.7458

  free energy =  -0.462043704259E+03  energy without entropy=  -0.461793710467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1039(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1070
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8848: real time    0.8850
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0080: real time    1.0212

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2260640E-07  (-0.8685291E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600377 magnetization 

  free energy =  -0.462043704281E+03  energy without entropy=  -0.461793709475E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01738  -630.69067  -626.29536     1.14404     2.15044     1.21624
  Hartree     5.23774     3.87984     3.98117     0.08929     0.63713    -0.24108
  E(xc)    -439.44832  -439.57236  -439.48575    -0.01345    -0.00990     0.00215
  Local      22.46414    23.60819    24.75381    -0.45418    -2.11000     0.50477
  n-local   376.86039   376.86039   376.86039     0.00000     0.00000     0.00000
  augment    17.13905    17.13905    17.13905     0.00000     0.00000     0.00000
  Kinetic   620.14554   623.60293   619.96270     0.21261    -0.23505     0.00841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46966     6.91586     9.00450     0.97831     0.43262     1.49047
  in kB       2.65947     2.17158     2.82741     0.30719     0.13584     0.46801
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      4.82 kB
  Total+kin.     4.900       4.479       5.076       0.377       0.230       0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04370428 eV

  energy  without entropy=     -461.79370948  energy(sigma->0) =     -461.91870688
 
 d Force =-0.5011352E-01[-0.713E-01,-0.289E-01]  d Energy =-0.5013168E-01 0.182E-04
 d Force =-0.1838328E+00[-0.229E+00,-0.139E+00]  d Ewald  =-0.1838366E+00 0.380E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.043704  see above
  kinetic energy EKIN   =        10.811624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.91 K)
  nose potential ES     =       -10.116008
  nose kinetic   EPS    =         0.003029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345060 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5844
    FEWALD:  cpu time    0.0236: real time    0.0259

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.11        796.76

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time    6.0780: real time    6.4625


--------------------------------------- Iteration   1040(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1198
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5314: real time    1.5317
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7076: real time    1.7468

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.6045859E-01  (-0.1520861E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0604517 magnetization 

  free energy =  -0.461983245673E+03  energy without entropy=  -0.461733953891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1040(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0612: real time    1.0615
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5425188E-05  (-0.5420393E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0604489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5878
  0.5878

  free energy =  -0.461983251098E+03  energy without entropy=  -0.461733954848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1040(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1245
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8743: real time    0.8746
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0007: real time    1.0280

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3087780E-07  (-0.9774653E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0604489 magnetization 

  free energy =  -0.461983251129E+03  energy without entropy=  -0.461733956403E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.92754  -630.65983  -626.21367     1.14489     2.12479     1.28347
  Hartree     5.27068     3.90092     4.05977     0.07972     0.64814    -0.20658
  E(xc)    -439.47479  -439.59340  -439.49523    -0.01432    -0.00943     0.00015
  Local      22.31717    23.57201    24.54721    -0.46367    -2.10950     0.40127
  n-local   376.94292   376.94292   376.94292     0.00000     0.00000     0.00000
  augment    17.14236    17.14236    17.14236     0.00000     0.00000     0.00000
  Kinetic   620.35773   623.55708   619.98362     0.22617    -0.23063     0.06109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71704     6.95058     9.05550     0.97279     0.42338     1.53940
  in kB       2.73714     2.18248     2.84342     0.30546     0.13294     0.48337
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.85 kB
  Total+kin.     4.974       4.494       5.083       0.381       0.221       0.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.98325113 eV

  energy  without entropy=     -461.73395640  energy(sigma->0) =     -461.85860377
 
 d Force =-0.6046574E-01[-0.815E-01,-0.395E-01]  d Energy =-0.6045315E-01-0.126E-04
 d Force =-0.2023683E+00[-0.247E+00,-0.158E+00]  d Ewald  =-0.2023725E+00 0.427E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.983251  see above
  kinetic energy EKIN   =        10.778008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.87 K)
  nose potential ES     =       -10.139715
  nose kinetic   EPS    =         0.000205
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344754 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5765
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        803.12        796.56

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time    5.9476: real time    6.3282


--------------------------------------- Iteration   1041(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5758: real time    1.5762
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0611
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7520: real time    1.7884

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6975988E-01  (-0.1475667E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608964 magnetization 

  free energy =  -0.461913491217E+03  energy without entropy=  -0.461664759236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1041(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0740: real time    1.0742
       DOS:  cpu time    0.0024: real time    0.0136
    CHARGE:  cpu time    0.0586: real time    0.0774
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.3065

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6590870E-05  (-0.6590933E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492

  free energy =  -0.461913497808E+03  energy without entropy=  -0.461664764966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1041(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.1822
    SETDIJ:  cpu time    0.0264: real time    0.0312
     EDDAV:  cpu time    0.8850: real time    0.8858
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0764: real time    1.1028

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2419847E-07  (-0.1067977E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609027 magnetization 

  free energy =  -0.461913497832E+03  energy without entropy=  -0.461664763738E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.82408  -630.63617  -626.12215     1.14002     2.09116     1.34502
  Hartree     5.30429     3.91971     4.14528     0.07153     0.65573    -0.17191
  E(xc)    -439.50292  -439.61423  -439.50768    -0.01524    -0.00892    -0.00181
  Local      22.15871    23.54293    24.31996    -0.47756    -2.09688     0.29728
  n-local   377.03047   377.03047   377.03047     0.00000     0.00000     0.00000
  augment    17.14601    17.14601    17.14601     0.00000     0.00000     0.00000
  Kinetic   620.58347   623.51046   620.01126     0.23915    -0.22342     0.11580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98444     6.98769     9.11166     0.95790     0.41767     1.58439
  in kB       2.82111     2.19413     2.86106     0.30078     0.13115     0.49750
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.88 kB
  Total+kin.     5.047       4.500       5.084       0.382       0.211       0.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.91349783 eV

  energy  without entropy=     -461.66476374  energy(sigma->0) =     -461.78913078
 
 d Force =-0.6976323E-01[-0.905E-01,-0.491E-01]  d Energy =-0.6975330E-01-0.994E-05
 d Force =-0.2186430E+00[-0.263E+00,-0.175E+00]  d Ewald  =-0.2186474E+00 0.443E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.913498  see above
  kinetic energy EKIN   =        10.704445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.58 K)
  nose potential ES     =       -10.135742
  nose kinetic   EPS    =         0.000601
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344195 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3741: real time    0.5800
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        802.66        796.91

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0633: real time    6.4847


--------------------------------------- Iteration   1042(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4423: real time    1.4427
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6180: real time    1.6557

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.7782951E-01  (-0.1359582E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0613847 magnetization 

  free energy =  -0.461835668295E+03  energy without entropy=  -0.461587368840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1042(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0588: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2491: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3584787E-05  (-0.3596595E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0613962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644

  free energy =  -0.461835671880E+03  energy without entropy=  -0.461587368286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1042(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8514: real time    0.8516
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9765: real time    0.9971

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.6784830E-08  (-0.6595393E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0613962 magnetization 

  free energy =  -0.461835671873E+03  energy without entropy=  -0.461587370058E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.70858  -630.61985  -626.02178     1.12934     2.05007     1.39989
  Hartree     5.33996     3.93488     4.23812     0.06469     0.65986    -0.13748
  E(xc)    -439.53207  -439.63389  -439.52352    -0.01622    -0.00834    -0.00370
  Local      21.98864    23.52273    24.07314    -0.49578    -2.07244     0.19427
  n-local   377.12565   377.12565   377.12565     0.00000     0.00000     0.00000
  augment    17.14997    17.14997    17.14997     0.00000     0.00000     0.00000
  Kinetic   620.82048   623.46245   620.04571     0.25154    -0.21374     0.17147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27256     7.03044     9.17580     0.93358     0.41541     1.62445
  in kB       2.91158     2.20755     2.88120     0.29314     0.13044     0.51008
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.90 kB
  Total+kin.     5.119       4.499       5.078       0.381       0.202       0.457


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83567187 eV

  energy  without entropy=     -461.58737006  energy(sigma->0) =     -461.71152097
 
 d Force =-0.7781298E-01[-0.982E-01,-0.574E-01]  d Energy =-0.7782596E-01 0.130E-04
 d Force =-0.2321742E+00[-0.275E+00,-0.189E+00]  d Ewald  =-0.2321789E+00 0.469E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.835672  see above
  kinetic energy EKIN   =        10.594582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.17 K)
  nose potential ES     =       -10.105904
  nose kinetic   EPS    =         0.003604
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343389 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3742: real time    0.5756
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        802.58        797.19

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.8232: real time    6.1969


--------------------------------------- Iteration   1043(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.2671: real time    1.2674
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4429: real time    1.4849

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.8438322E-01  (-0.1263240E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0619010 magnetization 

  free energy =  -0.461751288662E+03  energy without entropy=  -0.461503305993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1043(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2647: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2948780E-05  (-0.2922899E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0619173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5488
  0.5488

  free energy =  -0.461751291610E+03  energy without entropy=  -0.461503308635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1043(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1157
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8106: real time    0.8107
       DOS:  cpu time    0.0022: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.9395: real time    0.9560

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.3482273E-07  (-0.7157812E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0619173 magnetization 

  free energy =  -0.461751291576E+03  energy without entropy=  -0.461503306792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.58289  -630.61111  -625.91363     1.11280     2.00214     1.44719
  Hartree     5.37571     3.94749     4.33597     0.05943     0.66045    -0.10377
  E(xc)    -439.56181  -439.65189  -439.54270    -0.01725    -0.00765    -0.00553
  Local      21.81071    23.51083    23.81076    -0.51859    -2.03643     0.09375
  n-local   377.22713   377.22713   377.22713     0.00000     0.00000     0.00000
  augment    17.15416    17.15416    17.15416     0.00000     0.00000     0.00000
  Kinetic   621.06584   623.41246   620.08696     0.26331    -0.20212     0.22715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.57736     7.07757     9.24714     0.89971     0.41639     1.65879
  in kB       3.00729     2.22235     2.90360     0.28251     0.13075     0.52086
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.92 kB
  Total+kin.     5.190       4.492       5.067       0.377       0.193       0.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75129158 eV

  energy  without entropy=     -461.50330679  energy(sigma->0) =     -461.62729918
 
 d Force =-0.8441017E-01[-0.104E+00,-0.645E-01]  d Energy =-0.8438030E-01-0.299E-04
 d Force =-0.2425895E+00[-0.285E+00,-0.200E+00]  d Ewald  =-0.2425937E+00 0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.751292  see above
  kinetic energy EKIN   =        10.453469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.78 K)
  nose potential ES     =       -10.052908
  nose kinetic   EPS    =         0.008294
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342436 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5662
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        802.42        797.19

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.6233: real time    5.9867


--------------------------------------- Iteration   1044(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5647: real time    1.5650
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7398: real time    1.7778

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.8937801E-01  (-0.1220854E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624396 magnetization 

  free energy =  -0.461661913604E+03  energy without entropy=  -0.461414150558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1044(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1077
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2546: real time    1.2747

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6517363E-05  (-0.6551561E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.7070

  free energy =  -0.461661920122E+03  energy without entropy=  -0.461414152846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1044(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1056
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9433: real time    0.9434
       DOS:  cpu time    0.0021: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    1.0587: real time    1.0791

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3921059E-07  (-0.1102195E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624614 magnetization 

  free energy =  -0.461661920161E+03  energy without entropy=  -0.461414154559E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0700: real time    0.0700
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.44904  -630.61012  -625.79885     1.09044     1.94808     1.48620
  Hartree     5.41284     3.95574     4.43935     0.05574     0.65753    -0.07111
  E(xc)    -439.59177  -439.66814  -439.56477    -0.01826    -0.00686    -0.00729
  Local      21.62541    23.50969    23.53392    -0.54595    -1.98935    -0.00302
  n-local   377.32825   377.32825   377.32825     0.00000     0.00000     0.00000
  augment    17.15854    17.15854    17.15854     0.00000     0.00000     0.00000
  Kinetic   621.31639   623.35979   620.13514     0.27451    -0.18916     0.28183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88913     7.12227     9.32009     0.85648     0.42023     1.68662
  in kB       3.10518     2.23639     2.92650     0.26893     0.13195     0.52960
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.93 kB
  Total+kin.     5.259       4.478       5.051       0.370       0.184       0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66192016 eV

  energy  without entropy=     -461.41415456  energy(sigma->0) =     -461.53803736
 
 d Force =-0.8935399E-01[-0.109E+00,-0.699E-01]  d Energy =-0.8937141E-01 0.174E-04
 d Force =-0.2496050E+00[-0.291E+00,-0.208E+00]  d Ewald  =-0.2496088E+00 0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.661920  see above
  kinetic energy EKIN   =        10.287267
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.62 K)
  nose potential ES     =        -9.980234
  nose kinetic   EPS    =         0.013598
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341289 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.6038
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        802.03        797.27

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0455: real time    6.4743


--------------------------------------- Iteration   1045(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1270
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5659: real time    1.5662
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7416: real time    1.7881

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.9258279E-01  (-0.1139795E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629901 magnetization 

  free energy =  -0.461569337328E+03  energy without entropy=  -0.461321709372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1045(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0472: real time    1.0474
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2538

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6385630E-05  (-0.6380088E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0630136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  0.5993

  free energy =  -0.461569343714E+03  energy without entropy=  -0.461321715691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1045(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9166: real time    0.9168
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0429: real time    1.0673

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7016752E-08  (-0.1030902E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0630136 magnetization 

  free energy =  -0.461569343721E+03  energy without entropy=  -0.461321714039E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.30919  -630.61708  -625.67866     1.06231     1.88857     1.51635
  Hartree     5.44893     3.96148     4.54525     0.05371     0.65114    -0.03984
  E(xc)    -439.62162  -439.68299  -439.58898    -0.01917    -0.00602    -0.00898
  Local      21.43721    23.51783    23.24763    -0.57793    -1.93166    -0.09478
  n-local   377.43668   377.43668   377.43668     0.00000     0.00000     0.00000
  augment    17.16298    17.16298    17.16298     0.00000     0.00000     0.00000
  Kinetic   621.56897   623.30437   620.18951     0.28518    -0.17544     0.33476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.21247     7.17178     9.40292     0.80409     0.42660     1.70751
  in kB       3.20671     2.25193     2.95251     0.25249     0.13395     0.53616
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.94 kB
  Total+kin.     5.327       4.459       5.033       0.360       0.176       0.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56934372 eV

  energy  without entropy=     -461.32171404  energy(sigma->0) =     -461.44552888
 
 d Force =-0.9257399E-01[-0.112E+00,-0.736E-01]  d Energy =-0.9257644E-01 0.245E-05
 d Force =-0.2530763E+00[-0.294E+00,-0.213E+00]  d Ewald  =-0.2530797E+00 0.341E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.569344  see above
  kinetic energy EKIN   =        10.102813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.89 K)
  nose potential ES     =        -9.891983
  nose kinetic   EPS    =         0.018462
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340052 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3747: real time    0.5771
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        802.58        797.34

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0001: real time    6.4226


--------------------------------------- Iteration   1046(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5366: real time    1.5369
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7119: real time    1.7483

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.9408083E-01  (-0.1025316E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635404 magnetization 

  free energy =  -0.461475262880E+03  energy without entropy=  -0.461227707221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1046(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1301
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0599: real time    1.0605
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2854

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6477362E-05  (-0.6479848E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6259
  0.6259

  free energy =  -0.461475269358E+03  energy without entropy=  -0.461227709342E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1046(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1215
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8832: real time    0.8835
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    1.0348

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1516037E-07  (-0.1165440E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635663 magnetization 

  free energy =  -0.461475269373E+03  energy without entropy=  -0.461227711250E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.16554  -630.63219  -625.55423     1.02852     1.82437     1.53724
  Hartree     5.48592     3.96231     4.65463     0.05325     0.64140    -0.01043
  E(xc)    -439.65089  -439.69702  -439.61450    -0.01992    -0.00515    -0.01056
  Local      21.24611    23.53836    22.95262    -0.61430    -1.86399    -0.18025
  n-local   377.54868   377.54868   377.54868     0.00000     0.00000     0.00000
  augment    17.16743    17.16743    17.16743     0.00000     0.00000     0.00000
  Kinetic   621.82008   623.24572   620.25008     0.29543    -0.16162     0.38501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.54030     7.22180     9.49321     0.74299     0.43500     1.72100
  in kB       3.30965     2.26764     2.98086     0.23330     0.13659     0.54039
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.95 kB
  Total+kin.     5.394       4.438       5.014       0.347       0.168       0.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47526937 eV

  energy  without entropy=     -461.22771125  energy(sigma->0) =     -461.35149031
 
 d Force =-0.9406942E-01[-0.113E+00,-0.756E-01]  d Energy =-0.9407435E-01 0.492E-05
 d Force =-0.2529559E+00[-0.292E+00,-0.213E+00]  d Ewald  =-0.2529583E+00 0.241E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2214


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.475269  see above
  kinetic energy EKIN   =         9.907212
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.81 K)
  nose potential ES     =        -9.792703
  nose kinetic   EPS    =         0.022006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338754 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3816: real time    0.6325
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        802.19        797.62

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9365: real time    6.4297


--------------------------------------- Iteration   1047(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5775: real time    1.5778
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7534: real time    1.7908

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.9385626E-01  (-0.9505473E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0640817 magnetization 

  free energy =  -0.461381413101E+03  energy without entropy=  -0.461133874380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1047(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1102
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0485: real time    1.0487
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2347: real time    1.2532

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8063175E-05  (-0.8081868E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0641105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931

  free energy =  -0.461381421164E+03  energy without entropy=  -0.461133880791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1047(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1065
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.9174: real time    0.9177
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0409: real time    1.0536

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5371157E-07  (-0.1275433E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0641105 magnetization 

  free energy =  -0.461381421218E+03  energy without entropy=  -0.461133880403E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02022  -630.65564  -625.42679     0.98919     1.75619     1.54860
  Hartree     5.52105     3.96021     4.76452     0.05446     0.62831     0.01692
  E(xc)    -439.67909  -439.71093  -439.64044    -0.02051    -0.00426    -0.01198
  Local      21.05699    23.56969    22.65377    -0.65494    -1.78691    -0.25862
  n-local   377.65526   377.65526   377.65526     0.00000     0.00000     0.00000
  augment    17.17181    17.17181    17.17181     0.00000     0.00000     0.00000
  Kinetic   622.06623   623.18364   620.31639     0.30529    -0.14828     0.43201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.86053     7.26256     9.58303     0.67349     0.44505     1.72692
  in kB       3.41020     2.28044     3.00907     0.21148     0.13975     0.54225
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.95 kB
  Total+kin.     5.457       4.411       4.994       0.332       0.161       0.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38142122 eV

  energy  without entropy=     -461.13388040  energy(sigma->0) =     -461.25765081
 
 d Force =-0.9385080E-01[-0.112E+00,-0.759E-01]  d Energy =-0.9384816E-01-0.264E-05
 d Force =-0.2493186E+00[-0.288E+00,-0.211E+00]  d Ewald  =-0.2493198E+00 0.130E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.381421  see above
  kinetic energy EKIN   =         9.707555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.61 K)
  nose potential ES     =        -9.687219
  nose kinetic   EPS    =         0.023637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337449 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5746
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        802.34        797.38

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0182: real time    6.4036


--------------------------------------- Iteration   1048(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5703: real time    1.5705
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7466: real time    1.7816

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.9197939E-01  (-0.9016425E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0646067 magnetization 

  free energy =  -0.461289441771E+03  energy without entropy=  -0.461041880169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1048(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1076
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0718: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2748

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6902331E-05  (-0.6888422E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0646334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.461289448673E+03  energy without entropy=  -0.461041881939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1048(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1113
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9188: real time    0.9189
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0407: real time    1.0582

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.7409199E-08  (-0.1146388E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0646334 magnetization 

  free energy =  -0.461289448666E+03  energy without entropy=  -0.461041884428E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2958
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.87530  -630.68756  -625.29745     0.94450     1.68476     1.55033
  Hartree     5.55607     3.95287     4.87571     0.05724     0.61206     0.04197
  E(xc)    -439.70581  -439.72540  -439.66602    -0.02104    -0.00334    -0.01319
  Local      20.87003    23.61459    22.35197    -0.69957    -1.70117    -0.32913
  n-local   377.75496   377.75496   377.75496     0.00000     0.00000     0.00000
  augment    17.17599    17.17599    17.17599     0.00000     0.00000     0.00000
  Kinetic   622.30390   623.11811   620.38811     0.31497    -0.13594     0.47514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.16834     7.29208     9.67179     0.59609     0.45637     1.72512
  in kB       3.50685     2.28971     3.03694     0.18717     0.14330     0.54169
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.96 kB
  Total+kin.     5.517       4.380       4.973       0.314       0.154       0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28944867 eV

  energy  without entropy=     -461.04188443  energy(sigma->0) =     -461.16566655
 
 d Force =-0.9199323E-01[-0.109E+00,-0.745E-01]  d Energy =-0.9197255E-01-0.207E-04
 d Force =-0.2423280E+00[-0.280E+00,-0.205E+00]  d Ewald  =-0.2423285E+00 0.432E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.289449  see above
  kinetic energy EKIN   =         9.510598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.49 K)
  nose potential ES     =        -9.580458
  nose kinetic   EPS    =         0.023120
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336188 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5808
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        801.68        797.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0379: real time    6.4245


--------------------------------------- Iteration   1049(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5315: real time    1.5317
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7074: real time    1.7443

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.8866499E-01  (-0.8280414E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0651026 magnetization 

  free energy =  -0.461200783687E+03  energy without entropy=  -0.460953165917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1049(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1050: real time    0.1333
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0724: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2703: real time    1.3002

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5222046E-05  (-0.5212236E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0651335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  0.6763

  free energy =  -0.461200788909E+03  energy without entropy=  -0.460953170534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1049(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1099
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8353: real time    0.8358
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9616: real time    0.9735

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.5037236E-08  (-0.8796192E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0651335 magnetization 

  free energy =  -0.461200788914E+03  energy without entropy=  -0.460953169365E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.73271  -630.72806  -625.16729     0.89462     1.61078     1.54246
  Hartree     5.58853     3.94236     4.98549     0.06157     0.59291     0.06447
  E(xc)    -439.73082  -439.74089  -439.69055    -0.02162    -0.00238    -0.01415
  Local      20.68968    23.67101    22.05188    -0.74787    -1.60770    -0.39110
  n-local   377.85282   377.85282   377.85282     0.00000     0.00000     0.00000
  augment    17.17999    17.17999    17.17999     0.00000     0.00000     0.00000
  Kinetic   622.52995   623.04983   620.46429     0.32453    -0.12514     0.51396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.46593     7.31556     9.76513     0.51123     0.46846     1.71564
  in kB       3.60030     2.29708     3.06624     0.16053     0.14709     0.53871
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.96 kB
  Total+kin.     5.575       4.348       4.955       0.293       0.148       0.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20078891 eV

  energy  without entropy=     -460.95316936  energy(sigma->0) =     -461.07697914
 
 d Force =-0.8869748E-01[-0.106E+00,-0.716E-01]  d Energy =-0.8865975E-01-0.377E-04
 d Force =-0.2322372E+00[-0.269E+00,-0.196E+00]  d Ewald  =-0.2322364E+00-0.779E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.200789  see above
  kinetic energy EKIN   =         9.322472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.64 K)
  nose potential ES     =        -9.477279
  nose kinetic   EPS    =         0.020588
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335009 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3771: real time    0.5777
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        801.37        798.20

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9194: real time    6.2956


--------------------------------------- Iteration   1050(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1238
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5027: real time    1.5030
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6781: real time    1.7213

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.8410868E-01  (-0.8122001E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0655842 magnetization 

  free energy =  -0.461116680229E+03  energy without entropy=  -0.460868983614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1050(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0675: real time    1.0677
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4851232E-05  (-0.4840295E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0656136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  0.6323

  free energy =  -0.461116685080E+03  energy without entropy=  -0.460868984746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1050(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1096
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8424: real time    0.8426
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9668: real time    0.9804

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.5963102E-08  (-0.8815300E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0656136 magnetization 

  free energy =  -0.461116685086E+03  energy without entropy=  -0.460868985700E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2259: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.59417  -630.77720  -625.03734     0.83976     1.53488     1.52510
  Hartree     5.61992     3.92677     5.09439     0.06734     0.57098     0.08423
  E(xc)    -439.75420  -439.75748  -439.71354    -0.02232    -0.00138    -0.01490
  Local      20.51622    23.74099    21.75454    -0.79935    -1.50724    -0.44398
  n-local   377.94707   377.94707   377.94707     0.00000     0.00000     0.00000
  augment    17.18382    17.18382    17.18382     0.00000     0.00000     0.00000
  Kinetic   622.74133   622.97920   620.54455     0.33405    -0.11633     0.54799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.74849     7.33168     9.86202     0.41948     0.48092     1.69844
  in kB       3.68902     2.30214     3.09667     0.13172     0.15101     0.53331
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.96 kB
  Total+kin.     5.632       4.315       4.941       0.271       0.142       0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11668509 eV

  energy  without entropy=     -460.86898570  energy(sigma->0) =     -460.99283539
 
 d Force =-0.8412433E-01[-0.101E+00,-0.674E-01]  d Energy =-0.8410383E-01-0.205E-04
 d Force =-0.2193624E+00[-0.255E+00,-0.184E+00]  d Ewald  =-0.2193604E+00-0.204E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2222


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.116685  see above
  kinetic energy EKIN   =         9.148601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.24 K)
  nose potential ES     =        -9.382326
  nose kinetic   EPS    =         0.016499
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333910 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3752: real time    0.5755
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        801.33        798.44

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8822: real time    6.2803


--------------------------------------- Iteration   1051(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1256
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5661: real time    1.5663
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7416: real time    1.7876

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.7836540E-01  (-0.8180070E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0660418 magnetization 

  free energy =  -0.461038319684E+03  energy without entropy=  -0.460790520453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1051(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1225
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0567: real time    1.0570
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2731

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4939231E-05  (-0.4950039E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0660652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006

  free energy =  -0.461038324623E+03  energy without entropy=  -0.460790524884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1051(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1116
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8902: real time    0.8907
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0142: real time    1.0311

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1669787E-07  (-0.7911445E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0660652 magnetization 

  free energy =  -0.461038324640E+03  energy without entropy=  -0.460790523952E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2944
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.46122  -630.83495  -624.90847     0.78013     1.45773     1.49848
  Hartree     5.64826     3.90799     5.20009     0.07446     0.54647     0.10121
  E(xc)    -439.77619  -439.77487  -439.73462    -0.02314    -0.00037    -0.01548
  Local      20.35328    23.82233    21.46399    -0.85352    -1.40062    -0.48758
  n-local   378.03599   378.03599   378.03599     0.00000     0.00000     0.00000
  augment    17.18743    17.18743    17.18743     0.00000     0.00000     0.00000
  Kinetic   622.93540   622.90701   620.62800     0.34362    -0.10982     0.57696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.01147     7.33945     9.96090     0.32155     0.49339     1.67360
  in kB       3.77159     2.30458     3.12772     0.10097     0.15492     0.52551
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.97 kB
  Total+kin.     5.685       4.283       4.932       0.246       0.137       0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03832464 eV

  energy  without entropy=     -460.79052395  energy(sigma->0) =     -460.91442430
 
 d Force =-0.7838438E-01[-0.947E-01,-0.621E-01]  d Energy =-0.7836045E-01-0.239E-04
 d Force =-0.2040759E+00[-0.239E+00,-0.169E+00]  d Ewald  =-0.2040728E+00-0.306E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.038325  see above
  kinetic energy EKIN   =         8.993706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.43 K)
  nose potential ES     =        -9.299889
  nose kinetic   EPS    =         0.011566
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332942 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3756: real time    0.5751
    FEWALD:  cpu time    0.0236: real time    0.0245

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        801.33        798.67

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9867: real time    6.3942


--------------------------------------- Iteration   1052(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1201
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5518: real time    1.5524
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7275: real time    1.7680

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7161251E-01  (-0.8185892E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0664569 magnetization 

  free energy =  -0.460966712109E+03  energy without entropy=  -0.460718794096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1052(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5521932E-05  (-0.5497925E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0664750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.5886

  free energy =  -0.460966717631E+03  energy without entropy=  -0.460718796603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1052(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1045
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8384: real time    0.8386
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.9605: real time    0.9777

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1252829E-07  (-0.1025891E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0664750 magnetization 

  free energy =  -0.460966717618E+03  energy without entropy=  -0.460718797739E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.33515  -630.90119  -624.78152     0.71597     1.37990     1.46289
  Hartree     5.67497     3.88422     5.30326     0.08276     0.51961     0.11529
  E(xc)    -439.79703  -439.79240  -439.75361    -0.02405     0.00064    -0.01593
  Local      20.20095    23.91653    21.18092    -0.90978    -1.28874    -0.52161
  n-local   378.11717   378.11717   378.11717     0.00000     0.00000     0.00000
  augment    17.19072    17.19072    17.19072     0.00000     0.00000     0.00000
  Kinetic   623.10950   622.83400   620.71391     0.35331    -0.10580     0.60065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.24963     7.33757    10.05937     0.21821     0.50561     1.64129
  in kB       3.84638     2.30399     3.15864     0.06852     0.15876     0.51537
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.97 kB
  Total+kin.     5.735       4.253       4.927       0.220       0.133       0.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96671762 eV

  energy  without entropy=     -460.71879774  energy(sigma->0) =     -460.84275768
 
 d Force =-0.7162296E-01[-0.876E-01,-0.556E-01]  d Energy =-0.7160702E-01-0.159E-04
 d Force =-0.1867821E+00[-0.221E+00,-0.152E+00]  d Ewald  =-0.1867781E+00-0.398E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.966718  see above
  kinetic energy EKIN   =         8.861745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.33 K)
  nose potential ES     =        -9.233791
  nose kinetic   EPS    =         0.006645
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332118 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3809: real time    0.5829
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        801.02        798.67

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9120: real time    6.2984


--------------------------------------- Iteration   1053(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5722: real time    1.5733
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7483: real time    1.7879

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6411511E-01  (-0.8580176E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0668227 magnetization 

  free energy =  -0.460902602525E+03  energy without entropy=  -0.460654546161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1053(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1077
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0598: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2617

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6670423E-05  (-0.6670607E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0668417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714

  free energy =  -0.460902609195E+03  energy without entropy=  -0.460654552418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1053(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8892: real time    0.8899
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0143: real time    1.0409

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3841387E-07  (-0.1038797E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0668417 magnetization 

  free energy =  -0.460902609234E+03  energy without entropy=  -0.460654552285E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.21707  -630.97572  -624.65717     0.64752     1.30199     1.41866
  Hartree     5.69809     3.85736     5.40179     0.09206     0.49063     0.12635
  E(xc)    -439.81674  -439.80915  -439.77043    -0.02497     0.00166    -0.01624
  Local      20.06249    24.02104    20.90901    -0.96750    -1.17247    -0.54589
  n-local   378.18717   378.18717   378.18717     0.00000     0.00000     0.00000
  augment    17.19368    17.19368    17.19368     0.00000     0.00000     0.00000
  Kinetic   623.26143   622.76143   620.80119     0.36314    -0.10448     0.61896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.45755     7.32432    10.15374     0.11025     0.51733     1.60184
  in kB       3.91166     2.29983     3.18827     0.03462     0.16244     0.50298
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.98 kB
  Total+kin.     5.781       4.223       4.926       0.193       0.129       0.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90260923 eV

  energy  without entropy=     -460.65455229  energy(sigma->0) =     -460.77858076
 
 d Force =-0.6410715E-01[-0.799E-01,-0.483E-01]  d Energy =-0.6410838E-01 0.124E-05
 d Force =-0.1679054E+00[-0.202E+00,-0.134E+00]  d Ewald  =-0.1679004E+00-0.499E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2202


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0165

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.902609  see above
  kinetic energy EKIN   =         8.755822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.04 K)
  nose potential ES     =        -9.187291
  nose kinetic   EPS    =         0.002626
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331451 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5809
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.07 KBytes
  max/ min on nodes  :        800.94        798.05

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9969: real time    6.4191


--------------------------------------- Iteration   1054(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5647: real time    1.5649
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7398: real time    1.7787

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.5605910E-01  (-0.8456611E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0671486 magnetization 

  free energy =  -0.460846550094E+03  energy without entropy=  -0.460598338153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1054(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1122
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2673

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7241131E-05  (-0.7226649E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0671628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223

  free energy =  -0.460846557336E+03  energy without entropy=  -0.460598343901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1054(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8836: real time    0.8839
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0150: real time    1.0306

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3077048E-07  (-0.1201687E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0671628 magnetization 

  free energy =  -0.460846557366E+03  energy without entropy=  -0.460598344477E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.10782  -631.05823  -624.53605     0.57501     1.22456     1.36617
  Hartree     5.71924     3.82595     5.49640     0.10220     0.45977     0.13437
  E(xc)    -439.83509  -439.82414  -439.78521    -0.02583     0.00272    -0.01637
  Local      19.93729    24.13666    20.64874    -1.02594    -1.05273    -0.56046
  n-local   378.25235   378.25235   378.25235     0.00000     0.00000     0.00000
  augment    17.19625    17.19625    17.19625     0.00000     0.00000     0.00000
  Kinetic   623.38930   622.69048   620.88921     0.37303    -0.10585     0.63186
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.64003     7.30784    10.25020    -0.00153     0.52846     1.55557
  in kB       3.96896     2.29466     3.21856    -0.00048     0.16594     0.48845
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.98 kB
  Total+kin.     5.824       4.199       4.932       0.164       0.125       0.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84655737 eV

  energy  without entropy=     -460.59834448  energy(sigma->0) =     -460.72245092
 
 d Force =-0.5606211E-01[-0.717E-01,-0.404E-01]  d Energy =-0.5605187E-01-0.102E-04
 d Force =-0.1478824E+00[-0.181E+00,-0.114E+00]  d Ewald  =-0.1478763E+00-0.610E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2491


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.846557  see above
  kinetic energy EKIN   =         8.678262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.63 K)
  nose potential ES     =        -9.163002
  nose kinetic   EPS    =         0.000313
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330985 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5855
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        801.68        798.05

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    5.9954: real time    6.4222


--------------------------------------- Iteration   1055(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5698: real time    1.5700
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7452: real time    1.7829

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4763373E-01  (-0.7553480E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674250 magnetization 

  free energy =  -0.460798923609E+03  energy without entropy=  -0.460550533045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1055(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1660: real time    0.2460
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0825: real time    1.0829
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3414: real time    1.4229

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5829886E-05  (-0.5823496E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286

  free energy =  -0.460798929439E+03  energy without entropy=  -0.460550539040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1055(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9863: real time    0.9865
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1140: real time    1.1298

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3542118E-07  (-0.9811948E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0674343 magnetization 

  free energy =  -0.460798929474E+03  energy without entropy=  -0.460550538772E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.00805  -631.14825  -624.41866     0.49873     1.14815     1.30583
  Hartree     5.73651     3.79201     5.58530     0.11301     0.42732     0.13933
  E(xc)    -439.85164  -439.83649  -439.79810    -0.02660     0.00384    -0.01630
  Local      19.82809    24.26041    20.40317    -1.08436    -0.93050    -0.56537
  n-local   378.31413   378.31413   378.31413     0.00000     0.00000     0.00000
  augment    17.19840    17.19840    17.19840     0.00000     0.00000     0.00000
  Kinetic   623.49150   622.62267   620.97680     0.38287    -0.10990     0.63934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.79744     7.29139    10.34955    -0.11634     0.53892     1.50284
  in kB       4.01839     2.28949     3.24975    -0.03653     0.16922     0.47189
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      5.00 kB
  Total+kin.     5.866       4.180       4.945       0.134       0.121       0.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79892947 eV

  energy  without entropy=     -460.55053877  energy(sigma->0) =     -460.67473412
 
 d Force =-0.4763926E-01[-0.632E-01,-0.321E-01]  d Energy =-0.4762789E-01-0.114E-04
 d Force =-0.1271455E+00[-0.161E+00,-0.937E-01]  d Ewald  =-0.1271390E+00-0.642E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2302


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.798929  see above
  kinetic energy EKIN   =         8.630724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.15 K)
  nose potential ES     =        -9.162840
  nose kinetic   EPS    =         0.000327
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330719 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.6302
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        802.11        797.73

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1910: real time    6.7295


--------------------------------------- Iteration   1056(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1238
    SETDIJ:  cpu time    0.0264: real time    0.0286
     EDDAV:  cpu time    1.5616: real time    1.5619
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7377: real time    1.7832

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3911963E-01  (-0.7164041E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0676518 magnetization 

  free energy =  -0.460759809804E+03  energy without entropy=  -0.460511214668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1056(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1164
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0710: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2822

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5603046E-05  (-0.5588515E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0676559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  0.6774

  free energy =  -0.460759815407E+03  energy without entropy=  -0.460511220204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1056(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8732: real time    0.8734
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0014: real time    1.0187

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2938259E-07  (-0.1018593E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0676559 magnetization 

  free energy =  -0.460759815437E+03  energy without entropy=  -0.460511219936E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.91820  -631.24524  -624.30540     0.41895     1.07333     1.23805
  Hartree     5.75150     3.75426     5.66922     0.12428     0.39363     0.14125
  E(xc)    -439.86587  -439.84549  -439.80923    -0.02729     0.00502    -0.01602
  Local      19.73384    24.39267    20.17250    -1.14183    -0.80675    -0.56071
  n-local   378.36344   378.36344   378.36344     0.00000     0.00000     0.00000
  augment    17.20013    17.20013    17.20013     0.00000     0.00000     0.00000
  Kinetic   623.56694   622.55934   621.06332     0.39252    -0.11653     0.64151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.92029     7.26762    10.44251    -0.23339     0.54870     1.44408
  in kB       4.05696     2.28203     3.27894    -0.07328     0.17229     0.45344
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      5.01 kB
  Total+kin.     5.903       4.165       4.963       0.104       0.118       0.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75981544 eV

  energy  without entropy=     -460.51121994  energy(sigma->0) =     -460.63551769
 
 d Force =-0.3910812E-01[-0.547E-01,-0.235E-01]  d Energy =-0.3911404E-01 0.591E-05
 d Force =-0.1061282E+00[-0.140E+00,-0.727E-01]  d Ewald  =-0.1061211E+00-0.708E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.759815  see above
  kinetic energy EKIN   =         8.614128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.64 K)
  nose potential ES     =        -9.187979
  nose kinetic   EPS    =         0.003025
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330641 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3786: real time    0.5892
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        802.93        797.85

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9921: real time    6.3866


--------------------------------------- Iteration   1057(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1238
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5618: real time    1.5622
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7378: real time    1.7812

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3070809E-01  (-0.7287307E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0678311 magnetization 

  free energy =  -0.460729107321E+03  energy without entropy=  -0.460480276901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1057(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1141
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7391411E-05  (-0.7373542E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0678284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737

  free energy =  -0.460729114713E+03  energy without entropy=  -0.460480284843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1057(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9064: real time    0.9067
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0325: real time    1.0530

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5188213E-07  (-0.1144166E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0678284 magnetization 

  free energy =  -0.460729114765E+03  energy without entropy=  -0.460480284895E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.83854  -631.34847  -624.19659     0.33597     1.00063     1.16326
  Hartree     5.76253     3.71471     5.74671     0.13587     0.35885     0.14004
  E(xc)    -439.87733  -439.85077  -439.81861    -0.02793     0.00625    -0.01552
  Local      19.65656    24.53022    19.95904    -1.19759    -0.68231    -0.54654
  n-local   378.39843   378.39843   378.39843     0.00000     0.00000     0.00000
  augment    17.20148    17.20148    17.20148     0.00000     0.00000     0.00000
  Kinetic   623.61485   622.50200   621.14791     0.40168    -0.12563     0.63851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.00648     7.23610    10.52687    -0.35200     0.55779     1.37975
  in kB       4.08403     2.27213     3.30543    -0.11053     0.17515     0.43324
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      5.02 kB
  Total+kin.     5.935       4.155       4.984       0.073       0.115       0.338


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72911476 eV

  energy  without entropy=     -460.48028490  energy(sigma->0) =     -460.60469983
 
 d Force =-0.3071470E-01[-0.464E-01,-0.151E-01]  d Energy =-0.3070067E-01-0.140E-04
 d Force =-0.8524676E-01[-0.119E+00,-0.516E-01]  d Ewald  =-0.8523930E-01-0.746E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.729115  see above
  kinetic energy EKIN   =         8.628697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.09 K)
  nose potential ES     =        -9.238829
  nose kinetic   EPS    =         0.008458
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330789 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5834
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        802.42        798.24

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0284: real time    6.4269


--------------------------------------- Iteration   1058(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.6107: real time    1.6110
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7868: real time    1.8249

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2259176E-01  (-0.6939745E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0679558 magnetization 

  free energy =  -0.460706522953E+03  energy without entropy=  -0.460457423058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1058(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0724: real time    1.0727
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6709291E-05  (-0.6687186E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0679489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  0.6869

  free energy =  -0.460706529663E+03  energy without entropy=  -0.460457431638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1058(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1098
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9286: real time    0.9290
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0564: real time    1.0678

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3606419E-07  (-0.1167412E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0679489 magnetization 

  free energy =  -0.460706529699E+03  energy without entropy=  -0.460457430732E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.76913  -631.45709  -624.09248     0.25011     0.93064     1.08191
  Hartree     5.77161     3.67204     5.81845     0.14737     0.32336     0.13582
  E(xc)    -439.88574  -439.85232  -439.82612    -0.02853     0.00750    -0.01483
  Local      19.59437    24.67325    19.76269    -1.25044    -0.55824    -0.52320
  n-local   378.42787   378.42787   378.42787     0.00000     0.00000     0.00000
  augment    17.20242    17.20242    17.20242     0.00000     0.00000     0.00000
  Kinetic   623.63465   622.45221   621.22993     0.41000    -0.13690     0.63058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.06456     7.20688    10.61127    -0.47149     0.56636     1.31029
  in kB       4.10226     2.26296     3.33193    -0.14805     0.17784     0.41143
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      5.04 kB
  Total+kin.     5.964       4.152       5.013       0.042       0.113       0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70652970 eV

  energy  without entropy=     -460.45743073  energy(sigma->0) =     -460.58198022
 
 d Force =-0.2261194E-01[-0.384E-01,-0.679E-02]  d Energy =-0.2258507E-01-0.269E-04
 d Force =-0.6490559E-01[-0.988E-01,-0.310E-01]  d Ewald  =-0.6489806E-01-0.753E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.706530  see above
  kinetic energy EKIN   =         8.674060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.50 K)
  nose potential ES     =        -9.315028
  nose kinetic   EPS    =         0.016348
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331150 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5699
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.59 KBytes
  max/ min on nodes  :        802.97        798.67

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    6.0912: real time    6.4676


--------------------------------------- Iteration   1059(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5945: real time    1.5950
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7706: real time    1.8078

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1502266E-01  (-0.6725661E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0680320 magnetization 

  free energy =  -0.460691507002E+03  energy without entropy=  -0.460442101280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1059(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0811: real time    1.0817
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2706: real time    1.2863

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5348567E-05  (-0.5339659E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0680233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042

  free energy =  -0.460691512351E+03  energy without entropy=  -0.460442106380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1059(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9043: real time    0.9045
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0297: real time    1.0475

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5223319E-07  (-0.9240995E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0680233 magnetization 

  free energy =  -0.460691512403E+03  energy without entropy=  -0.460442107208E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2127: real time    0.2127
    FORNL :  cpu time    0.3336: real time    0.3341
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.70989  -631.57010  -623.99323     0.16170     0.86391     0.99444
  Hartree     5.77677     3.62860     5.88327     0.15874     0.28748     0.12861
  E(xc)    -439.89098  -439.85053  -439.83146    -0.02909     0.00876    -0.01396
  Local      19.54925    24.81801    19.58509    -1.29966    -0.43547    -0.49094
  n-local   378.44826   378.44826   378.44826     0.00000     0.00000     0.00000
  augment    17.20301    17.20301    17.20301     0.00000     0.00000     0.00000
  Kinetic   623.62628   622.41167   621.30855     0.41703    -0.15015     0.61798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.09122     7.17742    10.69201    -0.59129     0.57454     1.23613
  in kB       4.11064     2.25371     3.35728    -0.18566     0.18041     0.38815
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      5.06 kB
  Total+kin.     5.990       4.155       5.047       0.011       0.111       0.284


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69151240 eV

  energy  without entropy=     -460.44210721  energy(sigma->0) =     -460.56680981
 
 d Force =-0.1501914E-01[-0.311E-01, 0.106E-02]  d Energy =-0.1501730E-01-0.184E-05
 d Force =-0.4549382E-01[-0.799E-01,-0.111E-01]  d Ewald  =-0.4548605E-01-0.777E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.691512  see above
  kinetic energy EKIN   =         8.749179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.83 K)
  nose potential ES     =        -9.415459
  nose kinetic   EPS    =         0.026117
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331676 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5731
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6404.84 KBytes
  max/ min on nodes  :        802.42        798.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    6.0606: real time    6.4241


--------------------------------------- Iteration   1060(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5960: real time    1.5976
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7722: real time    1.8160

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.8086145E-02  (-0.7117243E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0680658 magnetization 

  free energy =  -0.460683426205E+03  energy without entropy=  -0.460433674735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1060(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0843: real time    1.0844
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2742: real time    1.2974

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6862479E-05  (-0.6833233E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0680491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6159

  free energy =  -0.460683433068E+03  energy without entropy=  -0.460433682656E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1060(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1136
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8867: real time    0.8868
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0135: real time    1.0289

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4218509E-07  (-0.1236596E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0680491 magnetization 

  free energy =  -0.460683433110E+03  energy without entropy=  -0.460433681633E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.66063  -631.68632  -623.89890     0.07110     0.80109     0.90129
  Hartree     5.78005     3.58327     5.94194     0.16968     0.25150     0.11839
  E(xc)    -439.89303  -439.84613  -439.83434    -0.02959     0.01002    -0.01296
  Local      19.51894    24.96429    19.42571    -1.34426    -0.31501    -0.45002
  n-local   378.45248   378.45248   378.45248     0.00000     0.00000     0.00000
  augment    17.20324    17.20324    17.20324     0.00000     0.00000     0.00000
  Kinetic   623.58965   622.38199   621.38337     0.42237    -0.16498     0.60117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.07922     7.14131    10.76200    -0.71070     0.58261     1.15787
  in kB       4.10687     2.24237     3.37926    -0.22316     0.18294     0.36357
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      5.08 kB
  Total+kin.     6.009       4.162       5.083      -0.020       0.109       0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68343311 eV

  energy  without entropy=     -460.43368163  energy(sigma->0) =     -460.55855737
 
 d Force =-0.8095730E-02[-0.245E-01, 0.827E-02]  d Energy =-0.8079293E-02-0.164E-04
 d Force =-0.2737798E-01[-0.624E-01, 0.761E-02]  d Ewald  =-0.2737039E-01-0.759E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2178


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.683433  see above
  kinetic energy EKIN   =         8.852377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.04 K)
  nose potential ES     =        -9.538266
  nose kinetic   EPS    =         0.036931
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332392 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5702
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        802.03        798.24

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0419: real time    6.4439


--------------------------------------- Iteration   1061(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5721: real time    1.5724
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7477: real time    1.7873

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2059058E-02  (-0.7456101E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0680533 magnetization 

  free energy =  -0.460681374010E+03  energy without entropy=  -0.460431239036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1061(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0702: real time    1.0703
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2852

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7826904E-05  (-0.7799939E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0680352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  0.6882

  free energy =  -0.460681381837E+03  energy without entropy=  -0.460431246457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1061(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9241: real time    0.9243
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0482: real time    1.0668

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7214612E-07  (-0.1358016E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0680352 magnetization 

  free energy =  -0.460681381909E+03  energy without entropy=  -0.460431247280E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.62101  -631.80444  -623.80951    -0.02130     0.74279     0.80291
  Hartree     5.77997     3.53836     5.99362     0.18006     0.21576     0.10529
  E(xc)    -439.89192  -439.84003  -439.83453    -0.02999     0.01124    -0.01189
  Local      19.50454    25.10827    19.28552    -1.38339    -0.19786    -0.40086
  n-local   378.44618   378.44618   378.44618     0.00000     0.00000     0.00000
  augment    17.20316    17.20316    17.20316     0.00000     0.00000     0.00000
  Kinetic   623.52574   622.36453   621.45380     0.42551    -0.18115     0.58059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.03515     7.10453    10.82675    -0.82911     0.59078     1.07606
  in kB       4.09303     2.23082     3.39960    -0.26034     0.18550     0.33788
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      5.11 kB
  Total+kin.     6.024       4.175       5.124      -0.051       0.108       0.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68138191 eV

  energy  without entropy=     -460.43124728  energy(sigma->0) =     -460.55631459
 
 d Force =-0.2050701E-02[-0.188E-01, 0.147E-01]  d Energy =-0.2051201E-02 0.500E-06
 d Force =-0.1090004E-01[-0.466E-01, 0.248E-01]  d Ewald  =-0.1089268E-01-0.736E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.681382  see above
  kinetic energy EKIN   =         8.981250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.04 K)
  nose potential ES     =        -9.680902
  nose kinetic   EPS    =         0.047786
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333248 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3761: real time    0.5570
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        802.11        798.63

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0478: real time    6.4077


--------------------------------------- Iteration   1062(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5611: real time    1.5614
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7360: real time    1.7765

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2974512E-02  (-0.7603744E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0680114 magnetization 

  free energy =  -0.460684356348E+03  energy without entropy=  -0.460433803129E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1062(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2748

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8455745E-05  (-0.8405875E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0679887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.460684364804E+03  energy without entropy=  -0.460433813598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1062(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9725: real time    0.9729
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1027: real time    1.1215

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6276923E-07  (-0.1561007E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0679887 magnetization 

  free energy =  -0.460684364867E+03  energy without entropy=  -0.460433811994E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.59060  -631.92297  -623.72501    -0.11508     0.68969     0.69977
  Hartree     5.77845     3.49301     6.03890     0.18959     0.18062     0.08943
  E(xc)    -439.88774  -439.83319  -439.83207    -0.03025     0.01240    -0.01079
  Local      19.50355    25.24923    19.16398    -1.41607    -0.08511    -0.34392
  n-local   378.43214   378.43214   378.43214     0.00000     0.00000     0.00000
  augment    17.20281    17.20281    17.20281     0.00000     0.00000     0.00000
  Kinetic   623.43542   622.36100   621.51935     0.42585    -0.19821     0.55684
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.96253     7.07054    10.88861    -0.94597     0.59940     0.99133
  in kB       4.07023     2.22014     3.41902    -0.29703     0.18821     0.31128
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      5.13 kB
  Total+kin.     6.034       4.194       5.169      -0.081       0.108       0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68436487 eV

  energy  without entropy=     -460.43381199  energy(sigma->0) =     -460.55908843
 
 d Force = 0.2957117E-02[-0.142E-01, 0.202E-01]  d Energy = 0.2982958E-02-0.258E-04
 d Force = 0.3628007E-02[-0.330E-01, 0.402E-01]  d Ewald  = 0.3634743E-02-0.674E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.684365  see above
  kinetic energy EKIN   =         9.132676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.75 K)
  nose potential ES     =        -9.840186
  nose kinetic   EPS    =         0.057611
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334264 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5662
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.11        798.83

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0797: real time    6.4593


--------------------------------------- Iteration   1063(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1217
    SETDIJ:  cpu time    0.0264: real time    0.0375
     EDDAV:  cpu time    1.5858: real time    1.5867
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8155

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6967010E-02  (-0.8043693E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0679378 magnetization 

  free energy =  -0.460691331814E+03  energy without entropy=  -0.460440334799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1063(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0586: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2443: real time    1.2612

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1092721E-04  (-0.1090950E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0679080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  0.6329

  free energy =  -0.460691342741E+03  energy without entropy=  -0.460440344830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1063(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1061
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9739: real time    0.9741
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0980: real time    1.1105

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1177777E-06  (-0.1703462E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0679080 magnetization 

  free energy =  -0.460691342859E+03  energy without entropy=  -0.460440346450E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.56888  -632.04034  -623.64529    -0.20981     0.64248     0.59235
  Hartree     5.77395     3.44961     6.07726     0.19807     0.14650     0.07087
  E(xc)    -439.88078  -439.82641  -439.82740    -0.03034     0.01347    -0.00967
  Local      19.51680    25.38306    19.06157    -1.44144     0.02221    -0.27963
  n-local   378.41671   378.41671   378.41671     0.00000     0.00000     0.00000
  augment    17.20218    17.20218    17.20218     0.00000     0.00000     0.00000
  Kinetic   623.32012   622.37259   621.57927     0.42274    -0.21591     0.53049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.86861     7.04590    10.95281    -1.06078     0.60876     0.90442
  in kB       4.04074     2.21241     3.43918    -0.33308     0.19115     0.28399
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      5.16 kB
  Total+kin.     6.042       4.220       5.219      -0.112       0.108       0.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69134286 eV

  energy  without entropy=     -460.44034645  energy(sigma->0) =     -460.56584465
 
 d Force = 0.6953506E-02[-0.106E-01, 0.245E-01]  d Energy = 0.6977992E-02-0.245E-04
 d Force = 0.1592861E-01[-0.216E-01, 0.535E-01]  d Ewald  = 0.1593488E-01-0.627E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.691343  see above
  kinetic energy EKIN   =         9.302953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.04 K)
  nose potential ES     =       -10.012379
  nose kinetic   EPS    =         0.065385
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335384 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5628
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        802.66        798.79

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0981: real time    6.4684


--------------------------------------- Iteration   1064(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1201
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5865: real time    1.5868
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0052: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7646: real time    1.8030

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.9793843E-02  (-0.8858734E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0678192 magnetization 

  free energy =  -0.460701136584E+03  energy without entropy=  -0.460449678334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1064(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0489: real time    1.0507
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2268: real time    1.2609

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1388295E-04  (-0.1385437E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0677922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454

  free energy =  -0.460701150467E+03  energy without entropy=  -0.460449696145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1064(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9773: real time    0.9778
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0893: real time    1.1172

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1425792E-06  (-0.2087701E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0677922 magnetization 

  free energy =  -0.460701150610E+03  energy without entropy=  -0.460449693828E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.55524  -632.15484  -623.57023    -0.30504     0.60187     0.48116
  Hartree     5.76870     3.40722     6.10927     0.20523     0.11379     0.04971
  E(xc)    -439.87163  -439.82012  -439.82131    -0.03019     0.01443    -0.00853
  Local      19.54115    25.50900    18.97751    -1.45858     0.12295    -0.20846
  n-local   378.39105   378.39105   378.39105     0.00000     0.00000     0.00000
  augment    17.20126    17.20126    17.20126     0.00000     0.00000     0.00000
  Kinetic   623.18129   622.40092   621.63314     0.41560    -0.23375     0.50243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.74510     7.02299    11.00920    -1.17298     0.61928     0.81630
  in kB       4.00195     2.20522     3.45688    -0.36832     0.19446     0.25632
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.19 kB
  Total+kin.     6.044       4.251       5.271      -0.142       0.109       0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70115061 eV

  energy  without entropy=     -460.44969383  energy(sigma->0) =     -460.57542222
 
 d Force = 0.9790489E-02[-0.834E-02, 0.279E-01]  d Energy = 0.9807751E-02-0.173E-04
 d Force = 0.2578303E-01[-0.128E-01, 0.643E-01]  d Ewald  = 0.2578865E-01-0.562E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.701151  see above
  kinetic energy EKIN   =         9.487604
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.77 K)
  nose potential ES     =       -10.193279
  nose kinetic   EPS    =         0.070250
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336575 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5785
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        802.58        797.85

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0727: real time    6.4723


--------------------------------------- Iteration   1065(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1201
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.6028: real time    1.6030
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7793: real time    1.8202

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1131631E-01  (-0.8070297E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0676793 magnetization 

  free energy =  -0.460712466774E+03  energy without entropy=  -0.460460548124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1065(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1088
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0473: real time    1.0475
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2333: real time    1.2492

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1161920E-04  (-0.1157592E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0676534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6135
  0.6135

  free energy =  -0.460712478393E+03  energy without entropy=  -0.460460557831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1065(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0731: real time    1.0733
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2066: real time    1.2185

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1201411E-06  (-0.2013791E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0676534 magnetization 

  free energy =  -0.460712478513E+03  energy without entropy=  -0.460460559794E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.54901  -632.26465  -623.49964    -0.40028     0.56857     0.36672
  Hartree     5.76109     3.36803     6.13502     0.21094     0.08288     0.02608
  E(xc)    -439.86115  -439.81435  -439.81484    -0.02975     0.01528    -0.00734
  Local      19.57722    25.62296    18.91152    -1.46676     0.21615    -0.13096
  n-local   378.35736   378.35736   378.35736     0.00000     0.00000     0.00000
  augment    17.20014    17.20014    17.20014     0.00000     0.00000     0.00000
  Kinetic   623.02123   622.44691   621.68052     0.40378    -0.25150     0.47340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.59539     7.00491    11.05860    -1.28208     0.63139     0.72789
  in kB       3.95495     2.19954     3.47239    -0.40257     0.19825     0.22856
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.22 kB
  Total+kin.     6.040       4.285       5.323      -0.172       0.111       0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71247851 eV

  energy  without entropy=     -460.46055979  energy(sigma->0) =     -460.58651915
 
 d Force = 0.1130667E-01[-0.734E-02, 0.300E-01]  d Energy = 0.1132790E-01-0.212E-04
 d Force = 0.3301063E-01[-0.661E-02, 0.726E-01]  d Ewald  = 0.3301529E-01-0.467E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2202


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.712479  see above
  kinetic energy EKIN   =         9.681368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.79 K)
  nose potential ES     =       -10.378329
  nose kinetic   EPS    =         0.071625
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337814 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5970
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        801.72        797.50

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.2032: real time    6.6214


--------------------------------------- Iteration   1066(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1214
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5202: real time    1.5206
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6960: real time    1.7377

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1148720E-01  (-0.7823602E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0675366 magnetization 

  free energy =  -0.460723965594E+03  energy without entropy=  -0.460471599199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1066(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1140
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0706: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6520098E-05  (-0.6483385E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0675057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  0.7721

  free energy =  -0.460723972114E+03  energy without entropy=  -0.460471609821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1066(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9454: real time    0.9457
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0743: real time    1.0997

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.5244601E-07  (-0.1282221E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0675057 magnetization 

  free energy =  -0.460723972166E+03  energy without entropy=  -0.460471607558E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.54951  -632.36796  -623.43335    -0.49505     0.54329     0.24961
  Hartree     5.75362     3.33157     6.15459     0.21506     0.05409     0.00025
  E(xc)    -439.85023  -439.80876  -439.80893    -0.02896     0.01604    -0.00609
  Local      19.62148    25.72348    18.86322    -1.46542     0.30083    -0.04792
  n-local   378.32164   378.32164   378.32164     0.00000     0.00000     0.00000
  augment    17.19895    17.19895    17.19895     0.00000     0.00000     0.00000
  Kinetic   622.84240   622.51212   621.72081     0.38676    -0.26865     0.44433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.42686     6.99955    11.10544    -1.38761     0.64561     0.64018
  in kB       3.90203     2.19786     3.48710    -0.43571     0.20272     0.20102
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.24 kB
  Total+kin.     6.030       4.325       5.377      -0.201       0.114       0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72397217 eV

  energy  without entropy=     -460.47160756  energy(sigma->0) =     -460.59778986
 
 d Force = 0.1149820E-01[-0.768E-02, 0.307E-01]  d Energy = 0.1149365E-01 0.455E-05
 d Force = 0.3750704E-01[-0.321E-02, 0.782E-01]  d Ewald  = 0.3751103E-01-0.399E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.723972  see above
  kinetic energy EKIN   =         9.878396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.92 K)
  nose potential ES     =       -10.562748
  nose kinetic   EPS    =         0.069288
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339036 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6010
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        801.95        797.93

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0102: real time    6.4410


--------------------------------------- Iteration   1067(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.6050: real time    1.6052
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7817: real time    1.8214

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1042125E-01  (-0.8263806E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0673867 magnetization 

  free energy =  -0.460734393368E+03  energy without entropy=  -0.460481621614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1067(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1104
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2761

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8873582E-05  (-0.8839037E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0673494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6684
  0.6684

  free energy =  -0.460734402242E+03  energy without entropy=  -0.460481625681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1067(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1161
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9841: real time    0.9845
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1098: real time    1.1307

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6663686E-07  (-0.1724942E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0673494 magnetization 

  free energy =  -0.460734402308E+03  energy without entropy=  -0.460481628833E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.55600  -632.46287  -623.37118    -0.58882     0.52673     0.13047
  Hartree     5.74419     3.30004     6.16868     0.21742     0.02791    -0.02775
  E(xc)    -439.83947  -439.80288  -439.80409    -0.02782     0.01671    -0.00477
  Local      19.67508    25.80654    18.83133    -1.45400     0.37586     0.04008
  n-local   378.29065   378.29065   378.29065     0.00000     0.00000     0.00000
  augment    17.19768    17.19768    17.19768     0.00000     0.00000     0.00000
  Kinetic   622.64755   622.59681   621.75358     0.36405    -0.28497     0.41611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.24817     7.01447    11.15514    -1.48917     0.66225     0.55414
  in kB       3.84592     2.20254     3.50271    -0.46760     0.20795     0.17400
  external pressure =        3.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.27 kB
  Total+kin.     6.017       4.371       5.431      -0.230       0.118       0.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73440231 eV

  energy  without entropy=     -460.48162883  energy(sigma->0) =     -460.60801557
 
 d Force = 0.1041534E-01[-0.923E-02, 0.301E-01]  d Energy = 0.1043014E-01-0.148E-04
 d Force = 0.3923621E-01[-0.256E-02, 0.810E-01]  d Ewald  = 0.3923876E-01-0.255E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.734402  see above
  kinetic energy EKIN   =        10.072409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.94 K)
  nose potential ES     =       -10.741673
  nose kinetic   EPS    =         0.063419
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340248 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5796
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.52 KBytes
  max/ min on nodes  :        801.68        797.70

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.1349: real time    6.5299


--------------------------------------- Iteration   1068(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6134: real time    1.6140
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7891: real time    1.8268

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.8099341E-02  (-0.8472801E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0672245 magnetization 

  free energy =  -0.460742501583E+03  energy without entropy=  -0.460489374650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1068(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8503173E-05  (-0.8479861E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0671938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  0.7696

  free energy =  -0.460742510086E+03  energy without entropy=  -0.460489387644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1068(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9517: real time    0.9518
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0774: real time    1.0917

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7785229E-07  (-0.1388595E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0671938 magnetization 

  free energy =  -0.460742510164E+03  energy without entropy=  -0.460489384775E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.56776  -632.54759  -623.31297    -0.68111     0.51954     0.00994
  Hartree     5.73583     3.27269     6.17695     0.21773     0.00479    -0.05760
  E(xc)    -439.82895  -439.79639  -439.80024    -0.02634     0.01729    -0.00342
  Local      19.73355    25.87139    18.81564    -1.43192     0.44015     0.13218
  n-local   378.24915   378.24915   378.24915     0.00000     0.00000     0.00000
  augment    17.19644    17.19644    17.19644     0.00000     0.00000     0.00000
  Kinetic   622.44049   622.70108   621.77826     0.33541    -0.30006     0.38974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.04727     7.03528    11.19174    -1.58622     0.68171     0.47085
  in kB       3.78284     2.20907     3.51420    -0.49807     0.21406     0.14785
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.30 kB
  Total+kin.     5.995       4.418       5.481      -0.259       0.124      -0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74251016 eV

  energy  without entropy=     -460.48938478  energy(sigma->0) =     -460.61594747
 
 d Force = 0.8101056E-02[-0.121E-01, 0.283E-01]  d Energy = 0.8107856E-02-0.680E-05
 d Force = 0.3826706E-01[-0.457E-02, 0.811E-01]  d Ewald  = 0.3826852E-01-0.146E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2159


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.742510  see above
  kinetic energy EKIN   =        10.256847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.67 K)
  nose potential ES     =       -10.910320
  nose kinetic   EPS    =         0.054600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341383 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5787
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        801.99        797.15

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.0957: real time    6.4916


--------------------------------------- Iteration   1069(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1277
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5811: real time    1.5818
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.8058

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4689484E-02  (-0.8687063E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0670784 magnetization 

  free energy =  -0.460747199570E+03  energy without entropy=  -0.460493804399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1069(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1287
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0485: real time    1.0488
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2711

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8884619E-05  (-0.8839304E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0670486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6831
  0.6831

  free energy =  -0.460747208455E+03  energy without entropy=  -0.460493810745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1069(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9502: real time    0.9507
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0761: real time    1.1009

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5291622E-07  (-0.1519945E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0670486 magnetization 

  free energy =  -0.460747208508E+03  energy without entropy=  -0.460493813367E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.58407  -632.62039  -623.25862    -0.77138     0.52229    -0.11123
  Hartree     5.72606     3.25179     6.18068     0.21609    -0.01494    -0.08908
  E(xc)    -439.81831  -439.78945  -439.79702    -0.02460     0.01781    -0.00209
  Local      19.79820    25.91461    18.81388    -1.39928     0.49290     0.22749
  n-local   378.20980   378.20980   378.20980     0.00000     0.00000     0.00000
  augment    17.19529    17.19529    17.19529     0.00000     0.00000     0.00000
  Kinetic   622.22478   622.82382   621.79522     0.30058    -0.31383     0.36618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.84026     7.07397    11.22775    -1.67858     0.70423     0.39126
  in kB       3.71784     2.22122     3.52551    -0.52707     0.22113     0.12286
  external pressure =        3.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.32 kB
  Total+kin.     5.968       4.468       5.528      -0.288       0.131      -0.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74720851 eV

  energy  without entropy=     -460.49381337  energy(sigma->0) =     -460.62051094
 
 d Force = 0.4696522E-02[-0.158E-01, 0.252E-01]  d Energy = 0.4698344E-02-0.182E-05
 d Force = 0.3475718E-01[-0.904E-02, 0.786E-01]  d Ewald  = 0.3475764E-01-0.463E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.747209  see above
  kinetic energy EKIN   =        10.425180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.90 K)
  nose potential ES     =       -11.064139
  nose kinetic   EPS    =         0.043760
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342407 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6260
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        801.80        797.34

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.0700: real time    6.5358


--------------------------------------- Iteration   1070(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5564: real time    1.5567
       DOS:  cpu time    0.0026: real time    0.0055
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7322: real time    1.7733

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3806161E-03  (-0.7455022E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0669467 magnetization 

  free energy =  -0.460747589071E+03  energy without entropy=  -0.460494021591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1070(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1406: real time    1.1408
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3317: real time    1.3513

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.6979189E-05  (-0.6951028E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0669141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  0.6753

  free energy =  -0.460747596050E+03  energy without entropy=  -0.460494032423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1070(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1175
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0154: real time    1.0156
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1435: real time    1.1624

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6962819E-07  (-0.1373577E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0669141 magnetization 

  free energy =  -0.460747596120E+03  energy without entropy=  -0.460494029877E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2179: real time    0.2179
    FORNL :  cpu time    0.3333: real time    0.3336
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2275: real time    0.2281
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.60425  -632.67972  -623.20806    -0.85914     0.53549    -0.23228
  Hartree     5.71794     3.23651     6.17925     0.21232    -0.03083    -0.12195
  E(xc)    -439.80715  -439.78285  -439.79406    -0.02267     0.01825    -0.00088
  Local      19.86446    25.93617    18.82591    -1.35605     0.53311     0.32502
  n-local   378.17775   378.17775   378.17775     0.00000     0.00000     0.00000
  augment    17.19426    17.19426    17.19426     0.00000     0.00000     0.00000
  Kinetic   622.00472   622.96404   621.80397     0.25965    -0.32575     0.34648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.63623     7.13466    11.26753    -1.76589     0.73027     0.31638
  in kB       3.65377     2.24028     3.53800    -0.55449     0.22930     0.09934
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.34 kB
  Total+kin.     5.937       4.521       5.574      -0.316       0.139      -0.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74759612 eV

  energy  without entropy=     -460.49402988  energy(sigma->0) =     -460.62081300
 
 d Force = 0.3870828E-03[-0.205E-01, 0.213E-01]  d Energy = 0.3876120E-03-0.529E-06
 d Force = 0.2894068E-01[-0.157E-01, 0.736E-01]  d Ewald  = 0.2893968E-01 0.100E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.747596  see above
  kinetic energy EKIN   =        10.571217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.44 K)
  nose potential ES     =       -11.198977
  nose kinetic   EPS    =         0.032072
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343285 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.6071
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        801.60        797.11

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.1951: real time    6.6149


--------------------------------------- Iteration   1071(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1240
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5713: real time    1.5715
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7471: real time    1.7913

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4730397E-02  (-0.7378300E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0668193 magnetization 

  free energy =  -0.460742865654E+03  energy without entropy=  -0.460489245279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1071(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0849: real time    1.0852
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0057: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2761: real time    1.2944

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8742110E-05  (-0.8703932E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0667947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.460742874396E+03  energy without entropy=  -0.460489249590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1071(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9564: real time    0.9566
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0829: real time    1.1003

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6581968E-07  (-0.1672098E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0667947 magnetization 

  free energy =  -0.460742874462E+03  energy without entropy=  -0.460489253160E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3325: real time    0.3408
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.62767  -632.72422  -623.16128    -0.94390     0.55952    -0.35242
  Hartree     5.70913     3.22857     6.17413     0.20647    -0.04272    -0.15595
  E(xc)    -439.79540  -439.77770  -439.79121    -0.02063     0.01859     0.00017
  Local      19.93345    25.93409    18.84906    -1.30259     0.56037     0.42391
  n-local   378.14290   378.14290   378.14290     0.00000     0.00000     0.00000
  augment    17.19337    17.19337    17.19337     0.00000     0.00000     0.00000
  Kinetic   621.78478   623.11875   621.80526     0.21281    -0.33587     0.33135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.42906     7.20425    11.30074    -1.84783     0.75989     0.24706
  in kB       3.58872     2.26213     3.54843    -0.58022     0.23861     0.07758
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.36 kB
  Total+kin.     5.900       4.571       5.612      -0.344       0.149      -0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74287446 eV

  energy  without entropy=     -460.48925316  energy(sigma->0) =     -460.61606381
 
 d Force =-0.4697734E-02[-0.259E-01, 0.165E-01]  d Energy =-0.4721658E-02 0.239E-04
 d Force = 0.2115127E-01[-0.242E-01, 0.665E-01]  d Ewald  = 0.2114862E-01 0.265E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.742874  see above
  kinetic energy EKIN   =        10.689340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.11 K)
  nose potential ES     =       -11.311235
  nose kinetic   EPS    =         0.020809
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343960 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.7730
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        801.88        797.70

    ORTHCH:  cpu time    0.1025: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.0991: real time    6.6921


--------------------------------------- Iteration   1072(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6076: real time    1.6078
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7838: real time    1.8237

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1031563E-01  (-0.7764266E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0667113 magnetization 

  free energy =  -0.460732558764E+03  energy without entropy=  -0.460479002038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1072(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0714: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.2876

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1004788E-04  (-0.1004282E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0666860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.460732568812E+03  energy without entropy=  -0.460479015435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1072(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0005: real time    1.0012
       DOS:  cpu time    0.0023: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.1307: real time    1.1501

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1021658E-06  (-0.1727984E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0666860 magnetization 

  free energy =  -0.460732568914E+03  energy without entropy=  -0.460479013334E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.65377  -632.75279  -623.11841    -1.02522     0.59462    -0.47079
  Hartree     5.70228     3.22713     6.16439     0.19851    -0.05026    -0.19070
  E(xc)    -439.78348  -439.77522  -439.78853    -0.01846     0.01878     0.00104
  Local      20.00119    25.90904    18.88342    -1.23945     0.57389     0.52306
  n-local   378.11641   378.11641   378.11641     0.00000     0.00000     0.00000
  augment    17.19257    17.19257    17.19257     0.00000     0.00000     0.00000
  Kinetic   621.56913   623.28565   621.79892     0.16071    -0.34382     0.32157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.23283     7.29129    11.33728    -1.92391     0.79322     0.18418
  in kB       3.52710     2.28946     3.55990    -0.60411     0.24907     0.05783
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.37 kB
  Total+kin.     5.858       4.620       5.647      -0.372       0.160      -0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73256891 eV

  energy  without entropy=     -460.47901333  energy(sigma->0) =     -460.60579112
 
 d Force =-0.1033047E-01[-0.317E-01, 0.110E-01]  d Energy =-0.1030555E-01-0.249E-04
 d Force = 0.1180408E-01[-0.341E-01, 0.577E-01]  d Ewald  = 0.1180024E-01 0.385E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.732569  see above
  kinetic energy EKIN   =        10.774902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.77 K)
  nose potential ES     =       -11.397998
  nose kinetic   EPS    =         0.011188
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344477 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6230
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        802.15        797.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time    6.1483: real time    6.6249


--------------------------------------- Iteration   1073(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1262
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6078: real time    1.6081
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7832: real time    1.8301

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1632559E-01  (-0.8512171E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0666128 magnetization 

  free energy =  -0.460716243225E+03  energy without entropy=  -0.460462878134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1073(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0719: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2855

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9142999E-05  (-0.9089585E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0665989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7073
  0.7073

  free energy =  -0.460716252368E+03  energy without entropy=  -0.460462884633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1073(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9334: real time    0.9336
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0654: real time    1.0849

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.5045240E-07  (-0.1741322E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0665989 magnetization 

  free energy =  -0.460716252418E+03  energy without entropy=  -0.460462888075E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0622
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2938: real time    0.2942
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.68207  -632.76464  -623.07963    -1.10267     0.64090    -0.58655
  Hartree     5.69482     3.23381     6.15193     0.18852    -0.05315    -0.22586
  E(xc)    -439.77224  -439.77616  -439.78616    -0.01614     0.01879     0.00178
  Local      20.06943    25.85975    18.92589    -1.16742     0.57323     0.62141
  n-local   378.08813   378.08813   378.08813     0.00000     0.00000     0.00000
  augment    17.19196    17.19196    17.19196     0.00000     0.00000     0.00000
  Kinetic   621.36179   623.46097   621.78651     0.10401    -0.34977     0.31763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.04032     7.38232    11.36714    -1.99370     0.82999     0.12842
  in kB       3.46665     2.31804     3.56928    -0.62602     0.26062     0.04032
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.38 kB
  Total+kin.     5.810       4.662       5.673      -0.399       0.173      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71625242 eV

  energy  without entropy=     -460.46288808  energy(sigma->0) =     -460.58957025
 
 d Force =-0.1631113E-01[-0.378E-01, 0.522E-02]  d Energy =-0.1631650E-01 0.537E-05
 d Force = 0.1384470E-02[-0.449E-01, 0.476E-01]  d Ewald  = 0.1379289E-02 0.518E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.716252  see above
  kinetic energy EKIN   =        10.824464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.31 K)
  nose potential ES     =       -11.457157
  nose kinetic   EPS    =         0.004208
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344737 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5694
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        801.37        796.80

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time    6.0915: real time    6.4894


--------------------------------------- Iteration   1074(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1257
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5476: real time    1.5479
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7226: real time    1.7692

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2235902E-01  (-0.8753835E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0665493 magnetization 

  free energy =  -0.460693893346E+03  energy without entropy=  -0.460440836723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1074(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0365: real time    1.0368
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2297: real time    1.2504

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7947171E-05  (-0.7947638E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0665357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  0.7966

  free energy =  -0.460693901293E+03  energy without entropy=  -0.460440849087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1074(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1100: real time    0.1263
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0168: real time    1.0170
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1552: real time    1.1722

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8314646E-07  (-0.1421499E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0665357 magnetization 

  free energy =  -0.460693901376E+03  energy without entropy=  -0.460440846878E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3331: real time    0.3333
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.71216  -632.75931  -623.04528    -1.17586     0.69827    -0.69882
  Hartree     5.68951     3.24751     6.13540     0.17656    -0.05128    -0.26110
  E(xc)    -439.76270  -439.78064  -439.78411    -0.01365     0.01860     0.00238
  Local      20.13451    25.78783    18.97703    -1.08752     0.55804     0.71796
  n-local   378.06058   378.06058   378.06058     0.00000     0.00000     0.00000
  augment    17.19151    17.19151    17.19151     0.00000     0.00000     0.00000
  Kinetic   621.16603   623.64186   621.76846     0.04375    -0.35338     0.31999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.85579     7.47786    11.39211    -2.05671     0.87024     0.08041
  in kB       3.40871     2.34804     3.57712    -0.64581     0.27325     0.02525
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.38 kB
  Total+kin.     5.756       4.698       5.690      -0.426       0.187      -0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69390138 eV

  energy  without entropy=     -460.44084688  energy(sigma->0) =     -460.56737413
 
 d Force =-0.2236495E-01[-0.439E-01,-0.831E-03]  d Energy =-0.2235104E-01-0.139E-04
 d Force =-0.9593088E-02[-0.560E-01, 0.368E-01]  d Ewald  =-0.9599454E-02 0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.693901  see above
  kinetic energy EKIN   =        10.836091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.67 K)
  nose potential ES     =       -11.487492
  nose kinetic   EPS    =         0.000523
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344778 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5745
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.62        796.80

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time    6.0863: real time    6.5173


--------------------------------------- Iteration   1075(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5654: real time    1.5658
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7406: real time    1.7823

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2813905E-01  (-0.1045884E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0665001 magnetization 

  free energy =  -0.460665762247E+03  energy without entropy=  -0.460413125155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1075(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1148
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0481: real time    1.0483
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2254: real time    1.2573

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9080934E-05  (-0.9021034E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0664930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6056
  0.6056

  free energy =  -0.460665771327E+03  energy without entropy=  -0.460413131078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1075(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0114: real time    1.0118
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1368: real time    1.1553

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.3733294E-07  (-0.1895049E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0664930 magnetization 

  free energy =  -0.460665771365E+03  energy without entropy=  -0.460413134318E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0675
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.74370  -632.73669  -623.01576    -1.24445     0.76648    -0.80678
  Hartree     5.68361     3.26934     6.11694     0.16277    -0.04445    -0.29613
  E(xc)    -439.75542  -439.78792  -439.78226    -0.01098     0.01827     0.00276
  Local      20.19872    25.69307    19.03366    -1.00085     0.52822     0.81187
  n-local   378.04982   378.04982   378.04982     0.00000     0.00000     0.00000
  augment    17.19119    17.19119    17.19119     0.00000     0.00000     0.00000
  Kinetic   620.98475   623.82395   621.74666    -0.01913    -0.35496     0.32861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.69748     7.59125    11.42876    -2.11265     0.91357     0.04033
  in kB       3.35900     2.38365     3.58862    -0.66337     0.28686     0.01266
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.38 kB
  Total+kin.     5.702       4.731       5.704      -0.452       0.203      -0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66577136 eV

  energy  without entropy=     -460.41313432  energy(sigma->0) =     -460.53945284
 
 d Force =-0.2815665E-01[-0.496E-01,-0.671E-02]  d Energy =-0.2813001E-01-0.266E-04
 d Force =-0.2059286E-01[-0.670E-01, 0.258E-01]  d Ewald  =-0.2060007E-01 0.721E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.665771  see above
  kinetic energy EKIN   =        10.809535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.85 K)
  nose potential ES     =       -11.488714
  nose kinetic   EPS    =         0.000356
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344594 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5770
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        802.38        796.84

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time    6.1027: real time    6.5268


--------------------------------------- Iteration   1076(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5494: real time    1.5496
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7253: real time    1.7653

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3350156E-01  (-0.1115051E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0664779 magnetization 

  free energy =  -0.460632269769E+03  energy without entropy=  -0.460380135033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1076(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1158: real time    0.1334
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0586: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2670: real time    1.2864

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9873880E-05  (-0.9869692E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0664796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7235
  0.7235

  free energy =  -0.460632279643E+03  energy without entropy=  -0.460380150241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1076(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1264
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9641: real time    0.9644
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0828: real time    1.1187

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.8406323E-07  (-0.1657618E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0664796 magnetization 

  free energy =  -0.460632279727E+03  energy without entropy=  -0.460380148107E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.77644  -632.69701  -622.99160    -1.30815     0.84512    -0.90961
  Hartree     5.67979     3.29787     6.09489     0.14737    -0.03270    -0.33059
  E(xc)    -439.75019  -439.79674  -439.78036    -0.00820     0.01783     0.00287
  Local      20.25894    25.57796    19.09683    -0.90889     0.48379     0.90215
  n-local   378.03428   378.03428   378.03428     0.00000     0.00000     0.00000
  augment    17.19107    17.19107    17.19107     0.00000     0.00000     0.00000
  Kinetic   620.82030   624.00419   621.72200    -0.08338    -0.35415     0.34351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.54625     7.70012    11.45562    -2.16123     0.95990     0.00834
  in kB       3.31152     2.41783     3.59706    -0.67863     0.30141     0.00262
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.37 kB
  Total+kin.     5.641       4.754       5.708      -0.476       0.220      -0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63227973 eV

  energy  without entropy=     -460.38014811  energy(sigma->0) =     -460.50621392
 
 d Force =-0.3349944E-01[-0.548E-01,-0.122E-01]  d Energy =-0.3349164E-01-0.780E-05
 d Force =-0.3108285E-01[-0.772E-01, 0.151E-01]  d Ewald  =-0.3109083E-01 0.798E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.632280  see above
  kinetic energy EKIN   =        10.746118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.88 K)
  nose potential ES     =       -11.461479
  nose kinetic   EPS    =         0.003478
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344162 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5772
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        802.54        796.60

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    6.0762: real time    6.4824


--------------------------------------- Iteration   1077(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1200
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5912: real time    1.5916
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7673: real time    1.8073

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3808821E-01  (-0.1075057E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0664909 magnetization 

  free energy =  -0.460594191433E+03  energy without entropy=  -0.460342629621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1077(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0478: real time    1.0482
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2552

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1255472E-04  (-0.1252002E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0664951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023

  free energy =  -0.460594203988E+03  energy without entropy=  -0.460342642012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1077(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0514: real time    1.0516
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1758: real time    1.1958

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9528276E-07  (-0.2170594E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0664951 magnetization 

  free energy =  -0.460594204083E+03  energy without entropy=  -0.460342644135E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0627
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.81022  -632.64085  -622.97342    -1.36666     0.93362    -1.00658
  Hartree     5.67528     3.33379     6.07135     0.13053    -0.01598    -0.36414
  E(xc)    -439.74621  -439.80583  -439.77829    -0.00539     0.01731     0.00270
  Local      20.31787    25.44326    19.16370    -0.81290     0.42500     0.98796
  n-local   378.03144   378.03144   378.03144     0.00000     0.00000     0.00000
  augment    17.19117    17.19117    17.19117     0.00000     0.00000     0.00000
  Kinetic   620.67409   624.17860   621.69633    -0.14779    -0.35135     0.36434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42192     7.82008    11.49079    -2.20220     1.00861    -0.01572
  in kB       3.27248     2.45550     3.60810    -0.69149     0.31670    -0.00494
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.35 kB
  Total+kin.     5.581       4.773       5.708      -0.499       0.237      -0.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59420408 eV

  energy  without entropy=     -460.34264413  energy(sigma->0) =     -460.46842411
 
 d Force =-0.3808938E-01[-0.591E-01,-0.171E-01]  d Energy =-0.3807564E-01-0.137E-04
 d Force =-0.4055978E-01[-0.863E-01, 0.520E-02]  d Ewald  =-0.4056816E-01 0.838E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.594204  see above
  kinetic energy EKIN   =        10.648767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.85 K)
  nose potential ES     =       -11.407350
  nose kinetic   EPS    =         0.009258
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343529 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.6290
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        803.44        797.46

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1694: real time    6.6053


--------------------------------------- Iteration   1078(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1314
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5389: real time    1.5391
       DOS:  cpu time    0.0026: real time    0.0040
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7155: real time    1.7673

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4171704E-01  (-0.9516552E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0665284 magnetization 

  free energy =  -0.460552486947E+03  energy without entropy=  -0.460301530150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1078(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0609: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2434: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7154866E-05  (-0.7160964E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0665347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  0.7623

  free energy =  -0.460552494102E+03  energy without entropy=  -0.460301539818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1078(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9583: real time    0.9585
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0842: real time    1.1050

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.5134325E-07  (-0.1261698E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0665347 magnetization 

  free energy =  -0.460552494153E+03  energy without entropy=  -0.460301538275E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3329: real time    0.3331
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.84489  -632.56911  -622.96188    -1.41979     1.03127    -1.09702
  Hartree     5.67245     3.37559     6.04435     0.11252     0.00552    -0.39652
  E(xc)    -439.74262  -439.81438  -439.77609    -0.00266     0.01664     0.00229
  Local      20.37290    25.29208    19.23615    -0.71448     0.35219     1.06860
  n-local   378.02831   378.02831   378.02831     0.00000     0.00000     0.00000
  augment    17.19147    17.19147    17.19147     0.00000     0.00000     0.00000
  Kinetic   620.54703   624.34434   621.67015    -0.21099    -0.34631     0.39074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31316     7.93680    11.52096    -2.23540     1.05931    -0.03191
  in kB       3.23833     2.49215     3.61758    -0.70192     0.33262    -0.01002
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.33 kB
  Total+kin.     5.519       4.784       5.700      -0.520       0.256      -0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55249415 eV

  energy  without entropy=     -460.30153828  energy(sigma->0) =     -460.42701621
 
 d Force =-0.4167813E-01[-0.624E-01,-0.210E-01]  d Energy =-0.4170993E-01 0.318E-04
 d Force =-0.4859017E-01[-0.938E-01,-0.340E-02]  d Ewald  =-0.4859902E-01 0.885E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2265


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.552494  see above
  kinetic energy EKIN   =        10.521796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.91 K)
  nose potential ES     =       -11.328728
  nose kinetic   EPS    =         0.016756
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342670 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.6121
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        804.22        797.34

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0306: real time    6.4940


--------------------------------------- Iteration   1079(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1239
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5263: real time    1.5267
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7020: real time    1.7456

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.4417500E-01  (-0.8945318E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0665736 magnetization 

  free energy =  -0.460508319105E+03  energy without entropy=  -0.460257972575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1079(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0801: real time    1.0804
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2661: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5672024E-05  (-0.5601363E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0665843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074

  free energy =  -0.460508324777E+03  energy without entropy=  -0.460257975745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1079(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9515: real time    0.9518
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0775: real time    1.0907

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.5375023E-07  (-0.1317526E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0665843 magnetization 

  free energy =  -0.460508324724E+03  energy without entropy=  -0.460257978648E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0611
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2283: real time    0.2285
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.88040  -632.48295  -622.95774    -1.46732     1.13724    -1.18037
  Hartree     5.66859     3.42364     6.01591     0.09355     0.03159    -0.42743
  E(xc)    -439.73894  -439.82207  -439.77406    -0.00009     0.01579     0.00167
  Local      20.42688    25.12604    19.31170    -0.61502     0.26606     1.14336
  n-local   378.03078   378.03078   378.03078     0.00000     0.00000     0.00000
  augment    17.19186    17.19186    17.19186     0.00000     0.00000     0.00000
  Kinetic   620.43950   624.49735   621.64535    -0.27195    -0.33938     0.42217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22677     8.05315    11.55230    -2.26083     1.11130    -0.04060
  in kB       3.21120     2.52869     3.62742    -0.70990     0.34895    -0.01275
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.31 kB
  Total+kin.     5.458       4.788       5.688      -0.539       0.275      -0.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50832472 eV

  energy  without entropy=     -460.25797865  energy(sigma->0) =     -460.38315169
 
 d Force =-0.4417927E-01[-0.645E-01,-0.239E-01]  d Energy =-0.4416943E-01-0.984E-05
 d Force =-0.5479665E-01[-0.993E-01,-0.103E-01]  d Ewald  =-0.5480526E-01 0.861E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.508325  see above
  kinetic energy EKIN   =        10.370496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.21 K)
  nose potential ES     =       -11.228743
  nose kinetic   EPS    =         0.024866
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341706 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.6158
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        803.91        797.27

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0364: real time    6.4726


--------------------------------------- Iteration   1080(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5286: real time    1.5290
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7046: real time    1.7453

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.4546888E-01  (-0.8783720E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0666277 magnetization 

  free energy =  -0.460462855901E+03  energy without entropy=  -0.460213091818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1080(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0593: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6363650E-05  (-0.6364491E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0666409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  0.8280

  free energy =  -0.460462862264E+03  energy without entropy=  -0.460213101281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1080(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1094
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9165: real time    0.9169
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0378: real time    1.0552

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2828983E-07  (-0.1122009E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0666409 magnetization 

  free energy =  -0.460462862292E+03  energy without entropy=  -0.460213100271E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3324: real time    0.3332
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.91672  -632.38373  -622.96172    -1.50910     1.25061    -1.25617
  Hartree     5.66591     3.47646     5.98418     0.07390     0.06202    -0.45670
  E(xc)    -439.73532  -439.82892  -439.77248     0.00226     0.01473     0.00088
  Local      20.47768    24.94859    19.39220    -0.51598     0.16714     1.21179
  n-local   378.02464   378.02464   378.02464     0.00000     0.00000     0.00000
  augment    17.19232    17.19232    17.19232     0.00000     0.00000     0.00000
  Kinetic   620.35121   624.63528   621.62266    -0.32961    -0.33014     0.45814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14824     8.15314    11.57031    -2.27853     1.16436    -0.04206
  in kB       3.18654     2.56008     3.63307    -0.71546     0.36561    -0.01321
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.28 kB
  Total+kin.     5.394       4.783       5.667      -0.556       0.294      -0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46286229 eV

  energy  without entropy=     -460.21310027  energy(sigma->0) =     -460.33798128
 
 d Force =-0.4548600E-01[-0.654E-01,-0.256E-01]  d Energy =-0.4546243E-01-0.236E-04
 d Force =-0.5890423E-01[-0.103E+00,-0.152E-01]  d Ewald  =-0.5891296E-01 0.874E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.462862  see above
  kinetic energy EKIN   =        10.200873
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.94 K)
  nose potential ES     =       -11.111127
  nose kinetic   EPS    =         0.032469
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340648 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5655
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.40        797.07

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.9892: real time    6.3570


--------------------------------------- Iteration   1081(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5403: real time    1.5405
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7158: real time    1.7568

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4558003E-01  (-0.8822669E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0666854 magnetization 

  free energy =  -0.460417282237E+03  energy without entropy=  -0.460168048978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1081(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0476: real time    1.0477
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2405: real time    1.2589

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8025661E-05  (-0.7979965E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0667028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470

  free energy =  -0.460417290262E+03  energy without entropy=  -0.460168053691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1081(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9515: real time    0.9517
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0789: real time    1.0961

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1471562E-08  (-0.1466748E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0667028 magnetization 

  free energy =  -0.460417290264E+03  energy without entropy=  -0.460168056650E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.95385  -632.27300  -622.97460    -1.54497     1.37040    -1.32408
  Hartree     5.66175     3.53391     5.95127     0.05391     0.09651    -0.48411
  E(xc)    -439.73226  -439.83506  -439.77162     0.00440     0.01352    -0.00004
  Local      20.52854    24.76194    19.47538    -0.41885     0.05630     1.27339
  n-local   378.03353   378.03353   378.03353     0.00000     0.00000     0.00000
  augment    17.19286    17.19286    17.19286     0.00000     0.00000     0.00000
  Kinetic   620.28117   624.75548   621.60361    -0.38311    -0.31897     0.49795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10025     8.25816    11.59894    -2.28863     1.21776    -0.03688
  in kB       3.17147     2.59306     3.64206    -0.71863     0.38237    -0.01158
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.25 kB
  Total+kin.     5.337       4.775       5.647      -0.570       0.314      -0.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.41729026 eV

  energy  without entropy=     -460.16805665  energy(sigma->0) =     -460.29267346
 
 d Force =-0.4556872E-01[-0.650E-01,-0.261E-01]  d Energy =-0.4557203E-01 0.330E-05
 d Force =-0.6073650E-01[-0.104E+00,-0.179E-01]  d Ewald  =-0.6074463E-01 0.814E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.417290  see above
  kinetic energy EKIN   =        10.019285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.29 K)
  nose potential ES     =       -10.980064
  nose kinetic   EPS    =         0.038577
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339492 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5927
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.20        796.76

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0229: real time    6.4283


--------------------------------------- Iteration   1082(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1263
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5633: real time    1.5637
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7393: real time    1.7852

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.4446778E-01  (-0.9268502E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0667508 magnetization 

  free energy =  -0.460372822480E+03  energy without entropy=  -0.460124031612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1082(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1149
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    1.0602: real time    1.0617
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2726

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9045005E-05  (-0.9048791E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0667685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800

  free energy =  -0.460372831525E+03  energy without entropy=  -0.460124043755E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1082(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1120
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9450: real time    0.9454
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0688: real time    1.0859

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.5690936E-07  (-0.1509374E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0667685 magnetization 

  free energy =  -0.460372831582E+03  energy without entropy=  -0.460124042847E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1249: real time    0.1250
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.99178  -632.15239  -622.99707    -1.57482     1.49556    -1.38386
  Hartree     5.65815     3.59462     5.91488     0.03379     0.13468    -0.50953
  E(xc)    -439.73035  -439.84054  -439.77157     0.00631     0.01223    -0.00106
  Local      20.57778    24.56932    19.56388    -0.32497    -0.06567     1.32786
  n-local   378.04038   378.04038   378.04038     0.00000     0.00000     0.00000
  augment    17.19343    17.19343    17.19343     0.00000     0.00000     0.00000
  Kinetic   620.22820   624.85646   621.58857    -0.43156    -0.30552     0.54099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06430     8.34978    11.62101    -2.29125     1.27128    -0.02560
  in kB       3.16019     2.62183     3.64899    -0.71945     0.39918    -0.00804
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.22 kB
  Total+kin.     5.283       4.762       5.624      -0.582       0.334      -0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.37283158 eV

  energy  without entropy=     -460.12404285  energy(sigma->0) =     -460.24843721
 
 d Force =-0.4445428E-01[-0.635E-01,-0.254E-01]  d Energy =-0.4445868E-01 0.440E-05
 d Force =-0.6019788E-01[-0.102E+00,-0.183E-01]  d Ewald  =-0.6020581E-01 0.792E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.372832  see above
  kinetic energy EKIN   =         9.832111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.48 K)
  nose potential ES     =       -10.840033
  nose kinetic   EPS    =         0.042451
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338303 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5725
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        803.79        796.09

    ORTHCH:  cpu time    0.1011: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0526: real time    6.4386


--------------------------------------- Iteration   1083(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5597: real time    1.5601
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7357: real time    1.7757

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4210307E-01  (-0.8416300E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0668131 magnetization 

  free energy =  -0.460330728451E+03  energy without entropy=  -0.460082277888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1083(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7000633E-05  (-0.6986570E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0668301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.460330735451E+03  energy without entropy=  -0.460082285330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1083(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9638: real time    0.9642
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0861: real time    1.1128

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2303750E-07  (-0.1329852E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0668301 magnetization 

  free energy =  -0.460330735474E+03  energy without entropy=  -0.460082286948E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.03050  -632.02361  -623.02983    -1.59852     1.62504    -1.43540
  Hartree     5.65258     3.65831     5.87701     0.01379     0.17619    -0.53277
  E(xc)    -439.72984  -439.84524  -439.77220     0.00800     0.01091    -0.00215
  Local      20.62859    24.37296    19.65574    -0.23548    -0.19775     1.37483
  n-local   378.04587   378.04587   378.04587     0.00000     0.00000     0.00000
  augment    17.19395    17.19395    17.19395     0.00000     0.00000     0.00000
  Kinetic   620.19058   624.93638   621.57858    -0.47436    -0.29012     0.58662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03974     8.42714    11.63763    -2.28657     1.32428    -0.00888
  in kB       3.15247     2.64612     3.65421    -0.71798     0.41582    -0.00279
  external pressure =        3.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.19 kB
  Total+kin.     5.231       4.743       5.598      -0.590       0.354      -0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.33073547 eV

  energy  without entropy=     -460.08228695  energy(sigma->0) =     -460.20651121
 
 d Force =-0.4210855E-01[-0.607E-01,-0.235E-01]  d Energy =-0.4209611E-01-0.124E-04
 d Force =-0.5728849E-01[-0.983E-01,-0.163E-01]  d Ewald  =-0.5729595E-01 0.746E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.330735  see above
  kinetic energy EKIN   =         9.645577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.68 K)
  nose potential ES     =       -10.695651
  nose kinetic   EPS    =         0.043673
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337135 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3759: real time    0.5651
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        803.67        794.77

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0636: real time    6.4649


--------------------------------------- Iteration   1084(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4821: real time    1.4823
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6576: real time    1.6987

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3858394E-01  (-0.7891712E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0668646 magnetization 

  free energy =  -0.460292151509E+03  energy without entropy=  -0.460043916324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1084(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0579: real time    1.0585
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2477: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4668294E-05  (-0.4628080E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0668842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962

  free energy =  -0.460292156178E+03  energy without entropy=  -0.460043924273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1084(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8346: real time    0.8348
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9623: real time    0.9763

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1743729E-07  (-0.9969356E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0668842 magnetization 

  free energy =  -0.460292156160E+03  energy without entropy=  -0.460043922548E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.06998  -631.88836  -623.07350    -1.61601     1.75777    -1.47869
  Hartree     5.64683     3.72360     5.83558    -0.00579     0.22058    -0.55380
  E(xc)    -439.73050  -439.84900  -439.77311     0.00946     0.00959    -0.00333
  Local      20.67954    24.17600    19.75356    -0.15158    -0.33889     1.41419
  n-local   378.04458   378.04458   378.04458     0.00000     0.00000     0.00000
  augment    17.19439    17.19439    17.19439     0.00000     0.00000     0.00000
  Kinetic   620.16672   624.99448   621.57360    -0.51095    -0.27240     0.63435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02008     8.48418    11.64359    -2.27488     1.37665     0.01272
  in kB       3.14630     2.66403     3.65608    -0.71431     0.43227     0.00399
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.16 kB
  Total+kin.     5.182       4.718       5.570      -0.596       0.374      -0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.29215616 eV

  energy  without entropy=     -460.04392255  energy(sigma->0) =     -460.16803935
 
 d Force =-0.3857480E-01[-0.567E-01,-0.204E-01]  d Energy =-0.3857931E-01 0.451E-05
 d Force =-0.5209018E-01[-0.922E-01,-0.119E-01]  d Ewald  =-0.5209718E-01 0.700E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.292156  see above
  kinetic energy EKIN   =         9.465506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.09 K)
  nose potential ES     =       -10.551520
  nose kinetic   EPS    =         0.042179
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335992 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5742
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        804.77        794.14

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.8594: real time    6.2274


--------------------------------------- Iteration   1085(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5409: real time    1.5412
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7168: real time    1.7558

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3392159E-01  (-0.7515752E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0669047 magnetization 

  free energy =  -0.460258234586E+03  energy without entropy=  -0.460010076807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1085(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1242
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0593: real time    1.0595
       DOS:  cpu time    0.0025: real time    0.0051
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2809

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6003675E-05  (-0.5972624E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0669219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6768
  0.6768

  free energy =  -0.460258240590E+03  energy without entropy=  -0.460010079783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1085(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9640: real time    0.9643
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0778: real time    1.1083

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3037712E-09  (-0.1236043E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0669219 magnetization 

  free energy =  -0.460258240590E+03  energy without entropy=  -0.460010082374E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1250: real time    0.1251
    FORCOR:  cpu time    0.2957: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.11015  -631.74831  -623.12862    -1.62724     1.89272    -1.51384
  Hartree     5.63924     3.79015     5.79218    -0.02469     0.26749    -0.57253
  E(xc)    -439.73169  -439.85180  -439.77389     0.01066     0.00826    -0.00458
  Local      20.73279    23.98043    19.85600    -0.07428    -0.48800     1.44577
  n-local   378.05064   378.05064   378.05064     0.00000     0.00000     0.00000
  augment    17.19467    17.19467    17.19467     0.00000     0.00000     0.00000
  Kinetic   620.15475   625.02979   621.57418    -0.54091    -0.25261     0.68361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01875     8.53409    11.65367    -2.25646     1.42787     0.03843
  in kB       3.14588     2.67970     3.65925    -0.70853     0.44835     0.01207
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.13 kB
  Total+kin.     5.141       4.692       5.544      -0.599       0.393      -0.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.25824059 eV

  energy  without entropy=     -460.01008237  energy(sigma->0) =     -460.13416148
 
 d Force =-0.3391093E-01[-0.516E-01,-0.162E-01]  d Energy =-0.3391557E-01 0.464E-05
 d Force =-0.4475669E-01[-0.841E-01,-0.543E-02]  d Ewald  =-0.4476312E-01 0.643E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.258241  see above
  kinetic energy EKIN   =         9.297169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.86 K)
  nose potential ES     =       -10.412085
  nose kinetic   EPS    =         0.038237
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334919 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5969
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        804.34        795.16

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0305: real time    6.4678


--------------------------------------- Iteration   1086(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5864: real time    1.5869
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0065: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.7654: real time    1.8026

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2830133E-01  (-0.7551969E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0669241 magnetization 

  free energy =  -0.460229939261E+03  energy without entropy=  -0.459981708386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1086(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1122
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0491: real time    1.0493
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2546

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8691565E-05  (-0.8690547E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0669388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815

  free energy =  -0.460229947952E+03  energy without entropy=  -0.459981717818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1086(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1062
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9629: real time    0.9631
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0861: real time    1.0996

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5562879E-07  (-0.1493083E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0669388 magnetization 

  free energy =  -0.460229948008E+03  energy without entropy=  -0.459981717726E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.15089  -631.60507  -623.19563    -1.63216     2.02885    -1.54105
  Hartree     5.63126     3.85683     5.74511    -0.04271     0.31639    -0.58885
  E(xc)    -439.73260  -439.85374  -439.77414     0.01162     0.00687    -0.00593
  Local      20.78705    23.78892    19.96537    -0.00439    -0.64376     1.46946
  n-local   378.05810   378.05810   378.05810     0.00000     0.00000     0.00000
  augment    17.19479    17.19479    17.19479     0.00000     0.00000     0.00000
  Kinetic   620.15318   625.04206   621.57992    -0.56383    -0.23062     0.73392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02940     8.57040    11.66203    -2.23148     1.47773     0.06755
  in kB       3.14923     2.69110     3.66187    -0.70068     0.46401     0.02121
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      5.10 kB
  Total+kin.     5.106       4.666       5.522      -0.599       0.413      -0.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.22994801 eV

  energy  without entropy=     -459.98171773  energy(sigma->0) =     -460.10583287
 
 d Force =-0.2829083E-01[-0.457E-01,-0.109E-01]  d Energy =-0.2829258E-01 0.175E-05
 d Force =-0.3550409E-01[-0.741E-01, 0.308E-02]  d Ewald  =-0.3550992E-01 0.583E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2300


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.229948  see above
  kinetic energy EKIN   =         9.145102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.13 K)
  nose potential ES     =       -10.281499
  nose kinetic   EPS    =         0.032396
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333949 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5822
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        804.57        794.57

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0763: real time    6.4841


--------------------------------------- Iteration   1087(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1235
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.3714: real time    1.3718
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5472: real time    1.5912

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.2189630E-01  (-0.6642353E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0669191 magnetization 

  free energy =  -0.460208051655E+03  energy without entropy=  -0.459959597142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1087(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0480: real time    1.0484
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2576

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3674739E-05  (-0.3672482E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0669364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170

  free energy =  -0.460208055329E+03  energy without entropy=  -0.459959598138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1087(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1105
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.7938: real time    0.7939
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9195: real time    0.9329

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.4362846E-08  (-0.6911092E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0669364 magnetization 

  free energy =  -0.460208055325E+03  energy without entropy=  -0.459959600822E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0653
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.19199  -631.46013  -623.27485    -1.63079     2.16515    -1.56061
  Hartree     5.62087     3.92332     5.69618    -0.05957     0.36678    -0.60280
  E(xc)    -439.73250  -439.85497  -439.77365     0.01232     0.00535    -0.00738
  Local      20.84469    23.60314    20.08021     0.05732    -0.80478     1.48528
  n-local   378.05368   378.05368   378.05368     0.00000     0.00000     0.00000
  augment    17.19474    17.19474    17.19474     0.00000     0.00000     0.00000
  Kinetic   620.16025   625.03130   621.59088    -0.57942    -0.20670     0.78477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03824     8.57958    11.65570    -2.20014     1.52581     0.09925
  in kB       3.15200     2.69398     3.65988    -0.69084     0.47910     0.03116
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      5.07 kB
  Total+kin.     5.076       4.634       5.498      -0.596       0.431      -0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.20805533 eV

  energy  without entropy=     -459.95960082  energy(sigma->0) =     -460.08382807
 
 d Force =-0.2190064E-01[-0.390E-01,-0.485E-02]  d Energy =-0.2189268E-01-0.796E-05
 d Force =-0.2459386E-01[-0.625E-01, 0.133E-01]  d Ewald  =-0.2459928E-01 0.542E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2190


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.208055  see above
  kinetic energy EKIN   =         9.013063
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.03 K)
  nose potential ES     =       -10.163516
  nose kinetic   EPS    =         0.025397
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333112 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5838
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        804.26        793.63

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.6966: real time    6.0976


--------------------------------------- Iteration   1088(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4799: real time    1.4802
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6560: real time    1.6951

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1481306E-01  (-0.6713967E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0668973 magnetization 

  free energy =  -0.460193242272E+03  energy without entropy=  -0.459944411160E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1088(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0611: real time    1.0617
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2764

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3937542E-05  (-0.3912455E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0669127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223

  free energy =  -0.460193246210E+03  energy without entropy=  -0.459944415368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1088(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8274: real time    0.8278
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9504: real time    0.9758

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1525041E-07  (-0.7410830E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0669127 magnetization 

  free energy =  -0.460193246195E+03  energy without entropy=  -0.459944414211E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.23322  -631.31489  -623.36655    -1.62314     2.30066    -1.57290
  Hartree     5.61014     3.98850     5.64334    -0.07515     0.41827    -0.61430
  E(xc)    -439.73098  -439.85550  -439.77234     0.01274     0.00363    -0.00893
  Local      20.90363    23.42529    20.20317     0.11039    -0.96994     1.49325
  n-local   378.04028   378.04028   378.04028     0.00000     0.00000     0.00000
  augment    17.19451    17.19451    17.19451     0.00000     0.00000     0.00000
  Kinetic   620.17445   624.99800   621.60648    -0.58754    -0.18048     0.83567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04731     8.56471    11.63739    -2.16272     1.57214     0.13278
  in kB       3.15485     2.68931     3.65414    -0.67909     0.49365     0.04169
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      5.04 kB
  Total+kin.     5.050       4.599       5.474      -0.591       0.449      -0.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.19324619 eV

  energy  without entropy=     -459.94441421  energy(sigma->0) =     -460.06883020
 
 d Force =-0.1483102E-01[-0.316E-01, 0.198E-02]  d Energy =-0.1480913E-01-0.219E-04
 d Force =-0.1232210E-01[-0.497E-01, 0.251E-01]  d Ewald  =-0.1232681E-01 0.470E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2284


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.193246  see above
  kinetic energy EKIN   =         8.904135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.65 K)
  nose potential ES     =       -10.061396
  nose kinetic   EPS    =         0.018074
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332433 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.6117
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        804.06        793.79

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.8372: real time    6.3017


--------------------------------------- Iteration   1089(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1240
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4502: real time    1.4505
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6255: real time    1.6695

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.7241763E-02  (-0.6840710E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0668564 magnetization 

  free energy =  -0.460186004447E+03  energy without entropy=  -0.459936645751E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1089(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0493: real time    1.0495
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2376: real time    1.2563

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3345647E-05  (-0.3319635E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0668680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708

  free energy =  -0.460186007793E+03  energy without entropy=  -0.459936647272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1089(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.7999: real time    0.8001
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9272: real time    0.9499

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.3982268E-07  (-0.6817479E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0668680 magnetization 

  free energy =  -0.460186007753E+03  energy without entropy=  -0.459936648737E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.27424  -631.17061  -623.47080    -1.60928     2.43445    -1.57833
  Hartree     5.59730     4.05224     5.58838    -0.08933     0.47042    -0.62339
  E(xc)    -439.72801  -439.85503  -439.77022     0.01285     0.00171    -0.01053
  Local      20.96578    23.25642    20.33286     0.15445    -1.13795     1.49351
  n-local   378.02878   378.02878   378.02878     0.00000     0.00000     0.00000
  augment    17.19412    17.19412    17.19412     0.00000     0.00000     0.00000
  Kinetic   620.19439   624.94275   621.62635    -0.58813    -0.15216     0.88612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06663     8.53718    11.61798    -2.11943     1.61646     0.16738
  in kB       3.16092     2.68067     3.64804    -0.66550     0.50757     0.05256
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      5.02 kB
  Total+kin.     5.033       4.566       5.455      -0.582       0.466      -0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.18600775 eV

  energy  without entropy=     -459.93664874  energy(sigma->0) =     -460.06132824
 
 d Force =-0.7244609E-02[-0.238E-01, 0.934E-02]  d Energy =-0.7238442E-02-0.617E-05
 d Force = 0.9998858E-03[-0.360E-01, 0.380E-01]  d Ewald  = 0.9956285E-03 0.426E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2066


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.186008  see above
  kinetic energy EKIN   =         8.820679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.05 K)
  nose potential ES     =        -9.977826
  nose kinetic   EPS    =         0.011253
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331901 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.7233
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        804.77        793.63

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    5.7693: real time    6.3070


--------------------------------------- Iteration   1090(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1281
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.3764: real time    1.3770
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.5529: real time    1.6013

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.7222400E-03  (-0.7432140E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0667903 magnetization 

  free energy =  -0.460186730033E+03  energy without entropy=  -0.459936701115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1090(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1129
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1085: real time    1.1088
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2984: real time    1.3154

 eigenvalue-minimisations  :   580
 total energy-change (2. order) :-0.2411260E-05  (-0.2386264E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0667958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  0.6527

  free energy =  -0.460186732444E+03  energy without entropy=  -0.459936705504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1090(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8185: real time    0.8188
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9419: real time    0.9656

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4749927E-07  (-0.5973214E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0667958 magnetization 

  free energy =  -0.460186732396E+03  energy without entropy=  -0.459936703385E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.31467  -631.02842  -623.58758    -1.58929     2.56560    -1.57738
  Hartree     5.58426     4.11367     5.52961    -0.10183     0.52266    -0.63010
  E(xc)    -439.72393  -439.85307  -439.76729     0.01264    -0.00039    -0.01217
  Local      21.02912    23.09796    20.47142     0.18905    -1.30739     1.48628
  n-local   378.01918   378.01918   378.01918     0.00000     0.00000     0.00000
  augment    17.19352    17.19352    17.19352     0.00000     0.00000     0.00000
  Kinetic   620.21884   624.86673   621.64963    -0.58117    -0.12158     0.93565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09484     8.49807    11.59699    -2.07060     1.65890     0.20228
  in kB       3.16977     2.66839     3.64145    -0.65017     0.52089     0.06352
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      5.00 kB
  Total+kin.     5.025       4.534       5.441      -0.570       0.483      -0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.18673240 eV

  energy  without entropy=     -459.93670339  energy(sigma->0) =     -460.06171789
 
 d Force = 0.6871966E-03[-0.158E-01, 0.172E-01]  d Energy = 0.7246436E-03-0.374E-04
 d Force = 0.1502169E-01[-0.217E-01, 0.517E-01]  d Ewald  = 0.1501780E-01 0.389E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.186732  see above
  kinetic energy EKIN   =         8.764365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.30 K)
  nose potential ES     =        -9.914866
  nose kinetic   EPS    =         0.005659
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331574 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5322
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        804.18        793.12

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.7716: real time    6.1156


--------------------------------------- Iteration   1091(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5085: real time    1.5088
       DOS:  cpu time    0.0026: real time    0.0040
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6838: real time    1.7213

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.8821890E-02  (-0.7611933E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0666947 magnetization 

  free energy =  -0.460195554334E+03  energy without entropy=  -0.459944724712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1091(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1231
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0596: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2780

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4288775E-05  (-0.4266452E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0666980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6557
  0.6557

  free energy =  -0.460195558622E+03  energy without entropy=  -0.459944725455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1091(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8214: real time    0.8217
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9480: real time    0.9654

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.6428763E-08  (-0.7949460E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0666980 magnetization 

  free energy =  -0.460195558616E+03  energy without entropy=  -0.459944727623E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.35400  -630.88932  -623.71675    -1.56330     2.69322    -1.57056
  Hartree     5.56949     4.17261     5.46882    -0.11249     0.57461    -0.63451
  E(xc)    -439.71926  -439.84896  -439.76354     0.01210    -0.00257    -0.01383
  Local      21.09510    22.95060    20.61728     0.21393    -1.47696     1.47182
  n-local   377.99880   377.99880   377.99880     0.00000     0.00000     0.00000
  augment    17.19270    17.19270    17.19270     0.00000     0.00000     0.00000
  Kinetic   620.24680   624.77088   621.67574    -0.56663    -0.08895     0.98386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11815     8.43582    11.56157    -2.01638     1.69935     0.23680
  in kB       3.17709     2.64884     3.63033    -0.63314     0.53359     0.07435
  external pressure =        3.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.98 kB
  Total+kin.     5.021       4.501       5.428      -0.556       0.499      -0.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.19555862 eV

  energy  without entropy=     -459.94472762  energy(sigma->0) =     -460.07014312
 
 d Force = 0.8791394E-02[-0.757E-02, 0.251E-01]  d Energy = 0.8826220E-02-0.348E-04
 d Force = 0.2939802E-01[-0.714E-02, 0.659E-01]  d Ewald  = 0.2939442E-01 0.360E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.195559  see above
  kinetic energy EKIN   =         8.736203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.43 K)
  nose potential ES     =        -9.873908
  nose kinetic   EPS    =         0.001838
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331426 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3784: real time    0.5634
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        804.14        794.10

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8668: real time    6.2386


--------------------------------------- Iteration   1092(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5424: real time    1.5426
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7181: real time    1.7543

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1694003E-01  (-0.8244381E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0665755 magnetization 

  free energy =  -0.460212498652E+03  energy without entropy=  -0.459960747405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1092(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4293898E-05  (-0.4277825E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0665739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6080
  0.6080

  free energy =  -0.460212502946E+03  energy without entropy=  -0.459960753522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1092(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1086
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8215: real time    0.8217
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9342: real time    0.9571

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.3362857E-08  (-0.7840701E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0665739 magnetization 

  free energy =  -0.460212502943E+03  energy without entropy=  -0.459960752461E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.39170  -630.75415  -623.85798    -1.53148     2.81645    -1.55842
  Hartree     5.55491     4.22838     5.40446    -0.12124     0.62570    -0.63654
  E(xc)    -439.71455  -439.84225  -439.75895     0.01124    -0.00477    -0.01550
  Local      21.16154    22.81523    20.77212     0.22903    -1.64522     1.45036
  n-local   377.97273   377.97273   377.97273     0.00000     0.00000     0.00000
  augment    17.19169    17.19169    17.19169     0.00000     0.00000     0.00000
  Kinetic   620.27711   624.65698   621.70408    -0.54456    -0.05410     1.03018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14023     8.35712    11.51666    -1.95702     1.73807     0.27008
  in kB       3.18403     2.62413     3.61623    -0.61450     0.54575     0.08481
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.97 kB
  Total+kin.     5.024       4.469       5.417      -0.540       0.514      -0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21250294 eV

  energy  without entropy=     -459.96075246  energy(sigma->0) =     -460.08662770
 
 d Force = 0.1693546E-01[ 0.599E-03, 0.333E-01]  d Energy = 0.1694433E-01-0.887E-05
 d Force = 0.4377698E-01[ 0.725E-02, 0.803E-01]  d Ewald  = 0.4377355E-01 0.343E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.212503  see above
  kinetic energy EKIN   =         8.736610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.44 K)
  nose potential ES     =        -9.855647
  nose kinetic   EPS    =         0.000100
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331439 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5314
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        803.48        794.49

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8951: real time    6.2204


--------------------------------------- Iteration   1093(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1238
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.3881: real time    1.3883
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5639: real time    1.6085

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2495920E-01  (-0.8140562E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0664254 magnetization 

  free energy =  -0.460237462151E+03  energy without entropy=  -0.459984694324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1093(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.1438: real time    1.1439
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3332: real time    1.3536

 eigenvalue-minimisations  :   604
 total energy-change (2. order) :-0.2850999E-05  (-0.2835684E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0664165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.460237465002E+03  energy without entropy=  -0.459984693468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1093(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8069: real time    0.8072
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9304: real time    0.9478

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.4514732E-08  (-0.5421485E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0664165 magnetization 

  free energy =  -0.460237465006E+03  energy without entropy=  -0.459984695555E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.42716  -630.62364  -624.01082    -1.49407     2.93445    -1.54153
  Hartree     5.53930     4.28086     5.33828    -0.12796     0.67548    -0.63631
  E(xc)    -439.71007  -439.83277  -439.75354     0.01007    -0.00693    -0.01720
  Local      21.22924    22.69223    20.93412     0.23420    -1.81068     1.42230
  n-local   377.94339   377.94339   377.94339     0.00000     0.00000     0.00000
  augment    17.19041    17.19041    17.19041     0.00000     0.00000     0.00000
  Kinetic   620.30893   624.52657   621.73380    -0.51499    -0.01731     1.07425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.16255     8.26556    11.46416    -1.89276     1.77501     0.30152
  in kB       3.19104     2.59538     3.59974    -0.59432     0.55735     0.09468
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.96 kB
  Total+kin.     5.032       4.439       5.409      -0.521       0.529      -0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23746501 eV

  energy  without entropy=     -459.98469556  energy(sigma->0) =     -460.11108028
 
 d Force = 0.2495861E-01[ 0.861E-02, 0.413E-01]  d Energy = 0.2496206E-01-0.345E-05
 d Force = 0.5779684E-01[ 0.211E-01, 0.945E-01]  d Ewald  = 0.5779396E-01 0.288E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.237465  see above
  kinetic energy EKIN   =         8.765406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.34 K)
  nose potential ES     =        -9.860071
  nose kinetic   EPS    =         0.000498
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331633 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3784: real time    0.5455
    FEWALD:  cpu time    0.0243: real time    0.0246

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        803.20        793.52

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    5.8168: real time    6.1745


--------------------------------------- Iteration   1094(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1255
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5737: real time    1.5740
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7492: real time    1.7949

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3259158E-01  (-0.8759566E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662417 magnetization 

  free energy =  -0.460270056583E+03  energy without entropy=  -0.460016190479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1094(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0692: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2790

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6194211E-05  (-0.6175784E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.460270062777E+03  energy without entropy=  -0.460016198423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1094(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8815: real time    0.8817
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0120: real time    1.0286

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3840023E-07  (-0.1086242E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0662296 magnetization 

  free energy =  -0.460270062815E+03  energy without entropy=  -0.460016196557E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.45968  -630.49836  -624.17468    -1.45134     3.04638    -1.52045
  Hartree     5.52466     4.32957     5.26896    -0.13256     0.72357    -0.63383
  E(xc)    -439.70567  -439.82077  -439.74731     0.00860    -0.00906    -0.01889
  Local      21.29547    22.58206    21.10458     0.22946    -1.97202     1.38797
  n-local   377.90247   377.90247   377.90247     0.00000     0.00000     0.00000
  augment    17.18891    17.18891    17.18891     0.00000     0.00000     0.00000
  Kinetic   620.34186   624.38185   621.76401    -0.47803     0.02146     1.11557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.17652     8.15423    11.39544    -1.82387     1.81033     0.33038
  in kB       3.19542     2.56043     3.57816    -0.57269     0.56844     0.10374
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.95 kB
  Total+kin.     5.044       4.409       5.402      -0.499       0.543      -0.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27006282 eV

  energy  without entropy=     -460.01619656  energy(sigma->0) =     -460.14312969
 
 d Force = 0.3258667E-01[ 0.160E-01, 0.491E-01]  d Energy = 0.3259781E-01-0.111E-04
 d Force = 0.7110226E-01[ 0.342E-01, 0.108E+00]  d Ewald  = 0.7109949E-01 0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.270063  see above
  kinetic energy EKIN   =         8.821699
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.09 K)
  nose potential ES     =        -9.886472
  nose kinetic   EPS    =         0.002823
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332013 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3789: real time    0.5571
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        802.73        793.40

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0074: real time    6.3806


--------------------------------------- Iteration   1095(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5388: real time    1.5390
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7148: real time    1.7521

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3966694E-01  (-0.8971209E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0660364 magnetization 

  free energy =  -0.460309729722E+03  energy without entropy=  -0.460054715113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1095(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1091
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0606: real time    1.0609
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5243588E-05  (-0.5232831E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0660242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708

  free energy =  -0.460309734965E+03  energy without entropy=  -0.460054717884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1095(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8726: real time    0.8728
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9914: real time    1.0156

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3418199E-07  (-0.8184686E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0660242 magnetization 

  free energy =  -0.460309735000E+03  energy without entropy=  -0.460054719022E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.48852  -630.37879  -624.34877    -1.40363     3.15140    -1.49578
  Hartree     5.50974     4.37450     5.19860    -0.13483     0.76951    -0.62930
  E(xc)    -439.70088  -439.80691  -439.74036     0.00686    -0.01118    -0.02052
  Local      21.36072    22.48485    21.28096     0.21469    -2.12765     1.34788
  n-local   377.85369   377.85369   377.85369     0.00000     0.00000     0.00000
  augment    17.18724    17.18724    17.18724     0.00000     0.00000     0.00000
  Kinetic   620.37565   624.22506   621.79389    -0.43375     0.06184     1.15382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18613     8.02814    11.31376    -1.75066     1.84393     0.35610
  in kB       3.19844     2.52083     3.55251    -0.54971     0.57899     0.11181
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.95 kB
  Total+kin.     5.061       4.380       5.396      -0.476       0.556      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.30973500 eV

  energy  without entropy=     -460.05471902  energy(sigma->0) =     -460.18222701
 
 d Force = 0.3968392E-01[ 0.230E-01, 0.564E-01]  d Energy = 0.3967218E-01 0.117E-04
 d Force = 0.8335790E-01[ 0.460E-01, 0.121E+00]  d Ewald  = 0.8335572E-01 0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2168


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.309735  see above
  kinetic energy EKIN   =         8.904015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.64 K)
  nose potential ES     =        -9.933457
  nose kinetic   EPS    =         0.006637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332540 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5622
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        803.12        793.32

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9403: real time    6.3282


--------------------------------------- Iteration   1096(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1234
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.4241: real time    1.4245
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5996: real time    1.6446

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.4619716E-01  (-0.9120456E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0658149 magnetization 

  free energy =  -0.460355932130E+03  energy without entropy=  -0.460099739265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1096(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3099987E-05  (-0.3058566E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0657936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5732
  0.5732

  free energy =  -0.460355935230E+03  energy without entropy=  -0.460099743615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1096(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8841: real time    0.8843
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0069: real time    1.0274

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.2483830E-07  (-0.7324020E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0657936 magnetization 

  free energy =  -0.460355935205E+03  energy without entropy=  -0.460099741799E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.51290  -630.26525  -624.53216    -1.35132     3.24872    -1.46811
  Hartree     5.49668     4.41531     5.12572    -0.13481     0.81283    -0.62276
  E(xc)    -439.69507  -439.79208  -439.73279     0.00488    -0.01335    -0.02207
  Local      21.42174    22.40082    21.46443     0.19013    -2.27611     1.30251
  n-local   377.80811   377.80811   377.80811     0.00000     0.00000     0.00000
  augment    17.18534    17.18534    17.18534     0.00000     0.00000     0.00000
  Kinetic   620.40996   624.05868   621.82234    -0.38238     0.10374     1.18848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.20236     7.89943    11.22949    -1.67349     1.87583     0.37805
  in kB       3.20354     2.48042     3.52605    -0.52548     0.58901     0.11871
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.94 kB
  Total+kin.     5.085       4.356       5.394      -0.450       0.569      -0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.35593520 eV

  energy  without entropy=     -460.09974180  energy(sigma->0) =     -460.22783850
 
 d Force = 0.4619020E-01[ 0.293E-01, 0.631E-01]  d Energy = 0.4620021E-01-0.100E-04
 d Force = 0.9423907E-01[ 0.564E-01, 0.132E+00]  d Ewald  = 0.9423696E-01 0.211E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.355935  see above
  kinetic energy EKIN   =         9.010358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.95 K)
  nose potential ES     =        -9.998997
  nose kinetic   EPS    =         0.011329
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333245 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3780: real time    0.5655
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        802.93        792.93

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8514: real time    6.2600


--------------------------------------- Iteration   1097(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5417: real time    1.5424
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7183: real time    1.7592

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5194030E-01  (-0.9851440E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0655615 magnetization 

  free energy =  -0.460407875532E+03  energy without entropy=  -0.460150508207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1097(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1125
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2760

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4507332E-05  (-0.4478579E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0655373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5659
  0.5659

  free energy =  -0.460407880039E+03  energy without entropy=  -0.460150508504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1097(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1144
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8837: real time    0.8841
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0010: real time    1.0287

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2142770E-07  (-0.8787227E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0655373 magnetization 

  free energy =  -0.460407880061E+03  energy without entropy=  -0.460150510744E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.53198  -630.15799  -624.72376    -1.29487     3.33752    -1.43803
  Hartree     5.48484     4.45201     5.05228    -0.13241     0.85312    -0.61432
  E(xc)    -439.68770  -439.77717  -439.72466     0.00272    -0.01560    -0.02348
  Local      21.47814    22.32974    21.65236     0.15599    -2.41590     1.25235
  n-local   377.75701   377.75701   377.75701     0.00000     0.00000     0.00000
  augment    17.18323    17.18323    17.18323     0.00000     0.00000     0.00000
  Kinetic   620.44445   623.88555   621.84849    -0.32421     0.14666     1.21924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.21650     7.76090    11.13346    -1.59278     1.90579     0.39575
  in kB       3.20798     2.43692     3.49590    -0.50013     0.59842     0.12427
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.95 kB
  Total+kin.     5.113       4.333       5.393      -0.423       0.580      -0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.40788006 eV

  energy  without entropy=     -460.15051074  energy(sigma->0) =     -460.27919540
 
 d Force = 0.5195003E-01[ 0.348E-01, 0.691E-01]  d Energy = 0.5194486E-01 0.517E-05
 d Force = 0.1034253E+00[ 0.649E-01, 0.142E+00]  d Ewald  = 0.1034237E+00 0.168E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.407880  see above
  kinetic energy EKIN   =         9.138085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.92 K)
  nose potential ES     =       -10.080464
  nose kinetic   EPS    =         0.016188
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334071 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5531
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        803.16        793.71

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9628: real time    6.3405


--------------------------------------- Iteration   1098(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5828: real time    1.5830
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7577: real time    1.7959

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5677720E-01  (-0.1105571E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652847 magnetization 

  free energy =  -0.460464657241E+03  energy without entropy=  -0.460206141738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1098(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2829

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7867411E-05  (-0.7835574E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060

  free energy =  -0.460464665109E+03  energy without entropy=  -0.460206150475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1098(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1217
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8974: real time    0.8976
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0062: real time    1.0418

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4688309E-07  (-0.1302145E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652576 magnetization 

  free energy =  -0.460464665156E+03  energy without entropy=  -0.460206148992E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.54493  -630.05713  -624.92231    -1.23479     3.41701    -1.40611
  Hartree     5.47582     4.48447     4.97747    -0.12773     0.89000    -0.60392
  E(xc)    -439.67858  -439.76278  -439.71595     0.00042    -0.01790    -0.02475
  Local      21.52719    22.27131    21.84484     0.11272    -2.54560     1.19777
  n-local   377.70669   377.70669   377.70669     0.00000     0.00000     0.00000
  augment    17.18093    17.18093    17.18093     0.00000     0.00000     0.00000
  Kinetic   620.47877   623.70889   621.87137    -0.25966     0.19020     1.24562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23440     7.62089    11.03155    -1.50903     1.93372     0.40862
  in kB       3.21360     2.39296     3.46390    -0.47384     0.60719     0.12831
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.95 kB
  Total+kin.     5.147       4.315       5.394      -0.395       0.590      -0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46466516 eV

  energy  without entropy=     -460.20614899  energy(sigma->0) =     -460.33540707
 
 d Force = 0.5677731E-01[ 0.393E-01, 0.743E-01]  d Energy = 0.5678509E-01-0.778E-05
 d Force = 0.1106386E+00[ 0.714E-01, 0.150E+00]  d Ewald  = 0.1106370E+00 0.164E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.464665  see above
  kinetic energy EKIN   =         9.283857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.44 K)
  nose potential ES     =       -10.174708
  nose kinetic   EPS    =         0.020490
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335026 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5753
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.89        793.83

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0039: real time    6.4141


--------------------------------------- Iteration   1099(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5705: real time    1.5710
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7465: real time    1.7831

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6047114E-01  (-0.1108829E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649951 magnetization 

  free energy =  -0.460525136246E+03  energy without entropy=  -0.460265534209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1099(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1105
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0602: real time    1.0608
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2465: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6784271E-05  (-0.6738971E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6576
  0.6576

  free energy =  -0.460525143030E+03  energy without entropy=  -0.460265537894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1099(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9303: real time    0.9305
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0557: real time    1.0693

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3845116E-07  (-0.1055976E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649703 magnetization 

  free energy =  -0.460525143069E+03  energy without entropy=  -0.460265539799E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3359
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2957: real time    0.2958
    FORHAR:  cpu time    0.2263: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.55090  -629.96269  -625.12639    -1.17165     3.48644    -1.37290
  Hartree     5.46899     4.51264     4.90336    -0.12070     0.92305    -0.59170
  E(xc)    -439.66793  -439.74908  -439.70650    -0.00200    -0.02018    -0.02586
  Local      21.56858    22.22499    22.03876     0.06069    -2.66369     1.13936
  n-local   377.64421   377.64421   377.64421     0.00000     0.00000     0.00000
  augment    17.17858    17.17858    17.17858     0.00000     0.00000     0.00000
  Kinetic   620.51247   623.53259   621.89034    -0.18927     0.23374     1.26732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.24251     7.46974    10.91087    -1.42293     1.95936     0.41622
  in kB       3.21614     2.34549     3.42601    -0.44680     0.61524     0.13069
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.96 kB
  Total+kin.     5.180       4.297       5.392      -0.365       0.599      -0.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52514307 eV

  energy  without entropy=     -460.26553980  energy(sigma->0) =     -460.39534143
 
 d Force = 0.6047009E-01[ 0.426E-01, 0.784E-01]  d Energy = 0.6047791E-01-0.783E-05
 d Force = 0.1156204E+00[ 0.756E-01, 0.156E+00]  d Ewald  = 0.1156188E+00 0.162E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2148


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.525143  see above
  kinetic energy EKIN   =         9.443611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.41 K)
  nose potential ES     =       -10.278130
  nose kinetic   EPS    =         0.023592
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336070 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3741: real time    0.5807
    FEWALD:  cpu time    0.0230: real time    0.0244

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        803.09        794.14

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0330: real time    6.4313


--------------------------------------- Iteration   1100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5487: real time    1.5489
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7239: real time    1.7601

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6300902E-01  (-0.1113648E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0647152 magnetization 

  free energy =  -0.460588152049E+03  energy without entropy=  -0.460327545630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1070
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0699: real time    1.0702
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.2716

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6338107E-05  (-0.6300017E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0646858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.460588158387E+03  energy without entropy=  -0.460327554763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1117
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8547: real time    0.8549
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9804: real time    0.9952

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4504500E-07  (-0.1232038E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0646858 magnetization 

  free energy =  -0.460588158432E+03  energy without entropy=  -0.460327552101E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.54912  -629.87462  -625.33442    -1.10611     3.54507    -1.33893
  Hartree     5.46638     4.53657     4.82888    -0.11141     0.95189    -0.57781
  E(xc)    -439.65638  -439.73592  -439.69613    -0.00449    -0.02239    -0.02680
  Local      21.59916    22.18995    22.23422     0.00053    -2.76885     1.07775
  n-local   377.58691   377.58691   377.58691     0.00000     0.00000     0.00000
  augment    17.17627    17.17627    17.17627     0.00000     0.00000     0.00000
  Kinetic   620.54504   623.36050   621.90453    -0.11385     0.27693     1.28391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25678     7.32817    10.78877    -1.33533     1.98265     0.41812
  in kB       3.22062     2.30104     3.38767    -0.41929     0.62255     0.13129
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.97 kB
  Total+kin.     5.219       4.285       5.391      -0.334       0.607      -0.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58815843 eV

  energy  without entropy=     -460.32755210  energy(sigma->0) =     -460.45785527
 
 d Force = 0.6303695E-01[ 0.448E-01, 0.813E-01]  d Energy = 0.6301536E-01 0.216E-04
 d Force = 0.1181781E+00[ 0.773E-01, 0.159E+00]  d Ewald  = 0.1181768E+00 0.128E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1455: real time    0.3888


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.588158  see above
  kinetic energy EKIN   =         9.612782
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.66 K)
  nose potential ES     =       -10.386787
  nose kinetic   EPS    =         0.025019
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337144 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5886
    FEWALD:  cpu time    0.0237: real time    0.0247

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        802.97        793.55

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9471: real time    6.5132


--------------------------------------- Iteration   1101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5710: real time    1.5714
       DOS:  cpu time    0.0023: real time    0.0046
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7868

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.6442978E-01  (-0.1289163E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0644336 magnetization 

  free energy =  -0.460652588171E+03  energy without entropy=  -0.460391089033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0056
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2351: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8320740E-05  (-0.8296620E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0643980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.460652596492E+03  energy without entropy=  -0.460391092923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9740: real time    0.9745
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0913: real time    1.1246

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.7149220E-07  (-0.1588349E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0643980 magnetization 

  free energy =  -0.460652596563E+03  energy without entropy=  -0.460391095800E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.53885  -629.79277  -625.54470    -1.03885     3.59222    -1.30470
  Hartree     5.46713     4.55635     4.75643    -0.09994     0.97609    -0.56243
  E(xc)    -439.64470  -439.72299  -439.68466    -0.00701    -0.02447    -0.02758
  Local      21.61888    22.16520    22.42750    -0.06706    -2.85960     1.01369
  n-local   377.53013   377.53013   377.53013     0.00000     0.00000     0.00000
  augment    17.17396    17.17396    17.17396     0.00000     0.00000     0.00000
  Kinetic   620.57549   623.19671   621.91335    -0.03429     0.31898     1.29512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.27054     7.19509    10.66052    -1.24715     2.00323     0.41409
  in kB       3.22495     2.25925     3.34740    -0.39160     0.62901     0.13002
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.98 kB
  Total+kin.     5.258       4.277       5.390      -0.303       0.613      -0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65259656 eV

  energy  without entropy=     -460.39109580  energy(sigma->0) =     -460.52184618
 
 d Force = 0.6440088E-01[ 0.457E-01, 0.831E-01]  d Energy = 0.6443813E-01-0.372E-04
 d Force = 0.1181585E+00[ 0.764E-01, 0.160E+00]  d Ewald  = 0.1181573E+00 0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1449: real time    0.4043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.652597  see above
  kinetic energy EKIN   =         9.786265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.05 K)
  nose potential ES     =       -10.496506
  nose kinetic   EPS    =         0.024532
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338305 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5918
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        802.30        793.91

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0623: real time    6.6969


--------------------------------------- Iteration   1102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5758: real time    1.5761
       DOS:  cpu time    0.0025: real time    0.0041
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7523: real time    1.7937

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.6448322E-01  (-0.1465821E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0641525 magnetization 

  free energy =  -0.460717079714E+03  energy without entropy=  -0.460454814411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1246
    SETDIJ:  cpu time    0.0266: real time    0.0273
     EDDAV:  cpu time    1.0613: real time    1.0615
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2805

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8592855E-05  (-0.8555460E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0641209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663

  free energy =  -0.460717088307E+03  energy without entropy=  -0.460454823018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9103: real time    0.9105
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0258: real time    1.0553

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.7983317E-07  (-0.1514632E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0641209 magnetization 

  free energy =  -0.460717088387E+03  energy without entropy=  -0.460454821727E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.51949  -629.71690  -625.75540    -0.97061     3.62727    -1.27065
  Hartree     5.47348     4.57208     4.68483    -0.08638     0.99561    -0.54567
  E(xc)    -439.63349  -439.71008  -439.67207    -0.00960    -0.02640    -0.02823
  Local      21.62441    22.14971    22.61867    -0.14133    -2.93495     0.94782
  n-local   377.46787   377.46787   377.46787     0.00000     0.00000     0.00000
  augment    17.17176    17.17176    17.17176     0.00000     0.00000     0.00000
  Kinetic   620.60364   623.04502   621.91632     0.04834     0.35917     1.30068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.27670     7.06798    10.52049    -1.15958     2.02070     0.40395
  in kB       3.22688     2.21934     3.30343    -0.36411     0.63450     0.12684
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.98 kB
  Total+kin.     5.296       4.272       5.385      -0.272       0.618      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71708839 eV

  energy  without entropy=     -460.45482173  energy(sigma->0) =     -460.58595506
 
 d Force = 0.6448325E-01[ 0.454E-01, 0.835E-01]  d Energy = 0.6449182E-01-0.857E-05
 d Force = 0.1154848E+00[ 0.728E-01, 0.158E+00]  d Ewald  = 0.1154836E+00 0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2516


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.717088  see above
  kinetic energy EKIN   =         9.958490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.41 K)
  nose potential ES     =       -10.603005
  nose kinetic   EPS    =         0.022172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339431 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5430
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        802.85        794.80

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0193: real time    6.4443


--------------------------------------- Iteration   1103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5867: real time    1.5869
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7627: real time    1.8005

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6328122E-01  (-0.1502116E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0638932 magnetization 

  free energy =  -0.460780369532E+03  energy without entropy=  -0.460517486759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0611: real time    1.0614
       DOS:  cpu time    0.0024: real time    0.0046
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2429: real time    1.2739

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9102878E-05  (-0.9086856E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0638618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.6894

  free energy =  -0.460780378635E+03  energy without entropy=  -0.460517492609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0309
     EDDAV:  cpu time    0.9186: real time    0.9195
       DOS:  cpu time    0.0022: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.0443: real time    1.0742

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1081066E-06  (-0.1510314E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0638618 magnetization 

  free energy =  -0.460780378743E+03  energy without entropy=  -0.460517495011E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0671
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.49058  -629.64673  -625.96465    -0.90217     3.64971    -1.23716
  Hartree     5.48440     4.58365     4.61683    -0.07092     1.01014    -0.52752
  E(xc)    -439.62309  -439.69728  -439.65867    -0.01232    -0.02816    -0.02880
  Local      21.61604    22.14272    22.80346    -0.22124    -2.99368     0.88068
  n-local   377.41722   377.41722   377.41722     0.00000     0.00000     0.00000
  augment    17.16971    17.16971    17.16971     0.00000     0.00000     0.00000
  Kinetic   620.62860   622.90923   621.91323     0.13287     0.39668     1.30050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29081     6.96704    10.38564    -1.07378     2.03470     0.38770
  in kB       3.23131     2.18765     3.26109    -0.33717     0.63889     0.12174
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.00 kB
  Total+kin.     5.335       4.275       5.380      -0.241       0.620      -0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78037874 eV

  energy  without entropy=     -460.51749501  energy(sigma->0) =     -460.64893688
 
 d Force = 0.6328406E-01[ 0.438E-01, 0.827E-01]  d Energy = 0.6329036E-01-0.630E-05
 d Force = 0.1101550E+00[ 0.666E-01, 0.154E+00]  d Ewald  = 0.1101539E+00 0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2904


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.780379  see above
  kinetic energy EKIN   =        10.123637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.54 K)
  nose potential ES     =       -10.702035
  nose kinetic   EPS    =         0.018264
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340512 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3749: real time    0.6463
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        803.12        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0628: real time    6.6581


--------------------------------------- Iteration   1104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5859: real time    1.5863
       DOS:  cpu time    0.0024: real time    0.0058
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7610: real time    1.8036

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6085984E-01  (-0.1378834E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0636552 magnetization 

  free energy =  -0.460841238476E+03  energy without entropy=  -0.460577893686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1531
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.3207

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1026938E-04  (-0.1022708E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0636220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149

  free energy =  -0.460841248745E+03  energy without entropy=  -0.460577909264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1777: real time    0.1968
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.9351: real time    0.9354
       DOS:  cpu time    0.0022: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.1414: real time    1.1633

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.9182759E-07  (-0.1860851E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0636220 magnetization 

  free energy =  -0.460841248837E+03  energy without entropy=  -0.460577905957E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -624.45180  -629.58190  -626.17050    -0.83433     3.65915    -1.20456
  Hartree     5.50175     4.59178     4.55071    -0.05364     1.01941    -0.50827
  E(xc)    -439.61363  -439.68502  -439.64517    -0.01521    -0.02973    -0.02928
  Local      21.59095    22.14260    22.98241    -0.30580    -3.03477     0.81321
  n-local   377.36736   377.36736   377.36736     0.00000     0.00000     0.00000
  augment    17.16783    17.16783    17.16783     0.00000     0.00000     0.00000
  Kinetic   620.64995   622.79267   621.90397     0.21785     0.43104     1.29432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30092     6.88383    10.24511    -0.99113     2.04511     0.36541
  in kB       3.23448     2.16152     3.21696    -0.31121     0.64216     0.11474
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.01 kB
  Total+kin.     5.370       4.282       5.372      -0.211       0.621      -0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84124884 eV

  energy  without entropy=     -460.57790596  energy(sigma->0) =     -460.70957740
 
 d Force = 0.6085434E-01[ 0.411E-01, 0.807E-01]  d Energy = 0.6087009E-01-0.158E-04
 d Force = 0.1022432E+00[ 0.579E-01, 0.147E+00]  d Ewald  = 0.1022417E+00 0.158E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.3212


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.841249  see above
  kinetic energy EKIN   =        10.275858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.27 K)
  nose potential ES     =       -10.789523
  nose kinetic   EPS    =         0.013388
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341526 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6163
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        802.58        795.39

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1384: real time    6.7634


--------------------------------------- Iteration   1105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1242
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5407: real time    1.5413
       DOS:  cpu time    0.0025: real time    0.0043
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7164: real time    1.7642

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5722946E-01  (-0.1340815E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0634400 magnetization 

  free energy =  -0.460898478205E+03  energy without entropy=  -0.460634842486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1489
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.3149

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9412181E-05  (-0.9396601E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0634062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725

  free energy =  -0.460898487617E+03  energy without entropy=  -0.460634849102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1340
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9538: real time    0.9540
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0830: real time    1.1189

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9690348E-07  (-0.1678895E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0634062 magnetization 

  free energy =  -0.460898487714E+03  energy without entropy=  -0.460634851740E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.40303  -629.52204  -626.37105    -0.76790     3.65531    -1.17315
  Hartree     5.52438     4.59618     4.48937    -0.03476     1.02316    -0.48814
  E(xc)    -439.60501  -439.67396  -439.63256    -0.01828    -0.03105    -0.02966
  Local      21.54966    22.14889    23.15114    -0.39388    -3.05731     0.74623
  n-local   377.31767   377.31767   377.31767     0.00000     0.00000     0.00000
  augment    17.16611    17.16611    17.16611     0.00000     0.00000     0.00000
  Kinetic   620.66676   622.69824   621.88891     0.30206     0.46151     1.28207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30504     6.81960    10.09809    -0.91276     2.05162     0.33735
  in kB       3.23578     2.14135     3.17079    -0.28661     0.64421     0.10593
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.02 kB
  Total+kin.     5.400       4.292       5.357      -0.182       0.620      -0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89848771 eV

  energy  without entropy=     -460.63485174  energy(sigma->0) =     -460.76666973
 
 d Force = 0.5723026E-01[ 0.371E-01, 0.774E-01]  d Energy = 0.5723888E-01-0.861E-05
 d Force = 0.9193088E-01[ 0.469E-01, 0.137E+00]  d Ewald  = 0.9192888E-01 0.200E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1460: real time    0.5313


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.898488  see above
  kinetic energy EKIN   =        10.409474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.42 K)
  nose potential ES     =       -10.861714
  nose kinetic   EPS    =         0.008310
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342418 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5755
    FEWALD:  cpu time    0.0237: real time    0.0244

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.16        796.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0584: real time    6.8546


--------------------------------------- Iteration   1106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1206
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5851: real time    1.5855
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8021

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5247568E-01  (-0.1408811E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632506 magnetization 

  free energy =  -0.460950963296E+03  energy without entropy=  -0.460687201994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9718437E-05  (-0.9665299E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  0.6419

  free energy =  -0.460950973015E+03  energy without entropy=  -0.460687214078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9956: real time    0.9957
       DOS:  cpu time    0.0021: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.1215: real time    1.1465

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7751032E-07  (-0.1943961E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632235 magnetization 

  free energy =  -0.460950973092E+03  energy without entropy=  -0.460687212086E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0641
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2940: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2284
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.34443  -629.46673  -626.56445    -0.70367     3.63805    -1.14310
  Hartree     5.55406     4.59743     4.43130    -0.01458     1.02147    -0.46732
  E(xc)    -439.59722  -439.66467  -439.62187    -0.02141    -0.03211    -0.02987
  Local      21.48968    22.16034    23.31000    -0.48429    -3.06096     0.68050
  n-local   377.28150   377.28150   377.28150     0.00000     0.00000     0.00000
  augment    17.16467    17.16467    17.16467     0.00000     0.00000     0.00000
  Kinetic   620.67921   622.62800   621.86864     0.38413     0.48753     1.26366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31598     6.78905     9.95830    -0.83982     2.05397     0.30387
  in kB       3.23921     2.13176     3.12690    -0.26370     0.64495     0.09542
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.03 kB
  Total+kin.     5.427       4.309       5.341      -0.156       0.616      -0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95097309 eV

  energy  without entropy=     -460.68721209  energy(sigma->0) =     -460.81909259
 
 d Force = 0.5249349E-01[ 0.320E-01, 0.729E-01]  d Energy = 0.5248538E-01 0.811E-05
 d Force = 0.7948837E-01[ 0.338E-01, 0.125E+00]  d Ewald  = 0.7948566E-01 0.271E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1447: real time    0.4007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.950973  see above
  kinetic energy EKIN   =        10.519265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.83 K)
  nose potential ES     =       -10.915313
  nose kinetic   EPS    =         0.003876
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343145 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5469
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        803.95        796.02

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1003: real time    6.7003


--------------------------------------- Iteration   1107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6101: real time    1.6105
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7854: real time    1.8214

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.4682890E-01  (-0.1453633E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0631005 magnetization 

  free energy =  -0.460997801912E+03  energy without entropy=  -0.460734090480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1415
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2451: real time    1.2955

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1204547E-04  (-0.1202737E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837

  free energy =  -0.460997813957E+03  energy without entropy=  -0.460734098142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1051
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9961: real time    0.9963
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1147: real time    1.1305

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1209792E-06  (-0.2050249E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630727 magnetization 

  free energy =  -0.460997814078E+03  energy without entropy=  -0.460734101544E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.27635  -629.41555  -626.74896    -0.64243     3.60742    -1.11457
  Hartree     5.58943     4.59526     4.37918     0.00652     1.01445    -0.44582
  E(xc)    -439.59042  -439.65750  -439.61400    -0.02443    -0.03291    -0.02986
  Local      21.41227    22.17669    23.45497    -0.57563    -3.04553     0.61646
  n-local   377.24818   377.24818   377.24818     0.00000     0.00000     0.00000
  augment    17.16346    17.16346    17.16346     0.00000     0.00000     0.00000
  Kinetic   620.68672   622.58326   621.84385     0.46284     0.50850     1.23928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32179     6.78230     9.81518    -0.77314     2.05193     0.26548
  in kB       3.24104     2.12964     3.08196    -0.24276     0.64431     0.08336
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.03 kB
  Total+kin.     5.447       4.328       5.317      -0.131       0.610      -0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99781408 eV

  energy  without entropy=     -460.73410154  energy(sigma->0) =     -460.86595781
 
 d Force = 0.4685106E-01[ 0.262E-01, 0.675E-01]  d Energy = 0.4684099E-01 0.101E-04
 d Force = 0.6527341E-01[ 0.191E-01, 0.111E+00]  d Ewald  = 0.6527024E-01 0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.3589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.997814  see above
  kinetic energy EKIN   =        10.600835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.36 K)
  nose potential ES     =       -10.947612
  nose kinetic   EPS    =         0.000895
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343696 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5746
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        804.14        795.90

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1299: real time    6.7038


--------------------------------------- Iteration   1108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1235
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5401: real time    1.5405
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7161: real time    1.7591

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.4049577E-01  (-0.1473856E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629714 magnetization 

  free energy =  -0.461038309725E+03  energy without entropy=  -0.460774813589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0486: real time    1.0489
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2224: real time    1.2538

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7293984E-05  (-0.7266583E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6457
  0.6457

  free energy =  -0.461038317019E+03  energy without entropy=  -0.460774825752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9554: real time    0.9558
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0802: real time    1.0979

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.5861921E-07  (-0.1442204E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629492 magnetization 

  free energy =  -0.461038317077E+03  energy without entropy=  -0.460774823111E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.19946  -629.36810  -626.92301    -0.58491     3.56364    -1.08763
  Hartree     5.63182     4.59059     4.33116     0.02838     1.00211    -0.42405
  E(xc)    -439.58504  -439.65252  -439.60941    -0.02720    -0.03346    -0.02958
  Local      21.31598    22.19642    23.58692    -0.66683    -3.01100     0.55515
  n-local   377.22442   377.22442   377.22442     0.00000     0.00000     0.00000
  augment    17.16246    17.16246    17.16246     0.00000     0.00000     0.00000
  Kinetic   620.68953   622.56482   621.81500     0.53686     0.52432     1.20894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32821     6.80659     9.67604    -0.71370     2.04561     0.22283
  in kB       3.24305     2.13727     3.03827    -0.22410     0.64232     0.06997
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.03 kB
  Total+kin.     5.460       4.352       5.288      -0.109       0.602      -0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03831708 eV

  energy  without entropy=     -460.77482311  energy(sigma->0) =     -460.90657009
 
 d Force = 0.4049770E-01[ 0.197E-01, 0.613E-01]  d Energy = 0.4050300E-01-0.529E-05
 d Force = 0.4970010E-01[ 0.324E-02, 0.962E-01]  d Ewald  = 0.4969597E-01 0.413E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1455: real time    0.4554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0104

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.038317  see above
  kinetic energy EKIN   =        10.650831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.92 K)
  nose potential ES     =       -10.956600
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344063 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.6000
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        804.22        796.48

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time    6.0044: real time    6.7175


--------------------------------------- Iteration   1109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5745: real time    1.5755
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7502: real time    1.7899

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3357360E-01  (-0.1404949E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628753 magnetization 

  free energy =  -0.461071890622E+03  energy without entropy=  -0.460808782579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1258
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0716: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.2922

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8210748E-05  (-0.8201448E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  0.6786

  free energy =  -0.461071898832E+03  energy without entropy=  -0.460808790808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9376: real time    0.9378
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0674: real time    1.0894

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8333700E-07  (-0.1459307E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628605 magnetization 

  free energy =  -0.461071898916E+03  energy without entropy=  -0.460808792323E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.11464  -629.32395  -627.08523    -0.53178     3.50710    -1.06231
  Hartree     5.67965     4.58331     4.28943     0.05063     0.98463    -0.40217
  E(xc)    -439.58150  -439.64961  -439.60815    -0.02965    -0.03372    -0.02898
  Local      21.20291    22.21922    23.70257    -0.75655    -2.95781     0.49706
  n-local   377.21224   377.21224   377.21224     0.00000     0.00000     0.00000
  augment    17.16171    17.16171    17.16171     0.00000     0.00000     0.00000
  Kinetic   620.68736   622.57281   621.78318     0.60519     0.53477     1.17306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33624     6.86425     9.54426    -0.66216     2.03498     0.17667
  in kB       3.24558     2.15537     2.99689    -0.20792     0.63898     0.05547
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.03 kB
  Total+kin.     5.467       4.379       5.254      -0.090       0.592      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07189892 eV

  energy  without entropy=     -460.80879232  energy(sigma->0) =     -460.94034562
 
 d Force = 0.3359997E-01[ 0.127E-01, 0.545E-01]  d Energy = 0.3358184E-01 0.181E-04
 d Force = 0.3326353E-01[-0.133E-01, 0.798E-01]  d Ewald  = 0.3325827E-01 0.526E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2226


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.071899  see above
  kinetic energy EKIN   =        10.667097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.42 K)
  nose potential ES     =       -10.941044
  nose kinetic   EPS    =         0.001651
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344195 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3738: real time    0.5492
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        804.30        796.84

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0370: real time    6.4670


--------------------------------------- Iteration   1110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3939: real time    1.3941
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5693: real time    1.6112

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.2633195E-01  (-0.1371560E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628197 magnetization 

  free energy =  -0.461098230778E+03  energy without entropy=  -0.460835670685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1099
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2533: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3429967E-05  (-0.3402016E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7375
  0.7375

  free energy =  -0.461098234208E+03  energy without entropy=  -0.460835680644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1084
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8391: real time    0.8392
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9584: real time    0.9756

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1335366E-07  (-0.7584436E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628131 magnetization 

  free energy =  -0.461098234195E+03  energy without entropy=  -0.460835677581E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.02302  -629.28274  -627.23455    -0.48365     3.43840    -1.03855
  Hartree     5.73388     4.57425     4.25220     0.07292     0.96210    -0.38046
  E(xc)    -439.58004  -439.64869  -439.60991    -0.03178    -0.03364    -0.02810
  Local      21.07257    22.24408    23.80303    -0.84349    -2.88649     0.44292
  n-local   377.20146   377.20146   377.20146     0.00000     0.00000     0.00000
  augment    17.16129    17.16129    17.16129     0.00000     0.00000     0.00000
  Kinetic   620.68068   622.60623   621.74974     0.66675     0.53993     1.13190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33534     6.94440     9.41177    -0.61925     2.02030     0.12771
  in kB       3.24529     2.18054     2.95529    -0.19445     0.63437     0.04010
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.03 kB
  Total+kin.     5.463       4.407       5.213      -0.073       0.580      -0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09823419 eV

  energy  without entropy=     -460.83567758  energy(sigma->0) =     -460.96695589
 
 d Force = 0.2632367E-01[ 0.538E-02, 0.473E-01]  d Energy = 0.2633528E-01-0.116E-04
 d Force = 0.1649491E-01[-0.300E-01, 0.630E-01]  d Ewald  = 0.1648880E-01 0.611E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.098234  see above
  kinetic energy EKIN   =        10.648794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.85 K)
  nose potential ES     =       -10.900542
  nose kinetic   EPS    =         0.005847
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344136 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5678
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        804.02        796.72

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.7578: real time    6.1456


--------------------------------------- Iteration   1111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1180
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5153: real time    1.5157
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6910: real time    1.7308

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1898911E-01  (-0.1376776E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628165 magnetization 

  free energy =  -0.461117223317E+03  energy without entropy=  -0.460855373747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0621: real time    1.0624
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5106325E-05  (-0.5085310E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167

  free energy =  -0.461117228424E+03  energy without entropy=  -0.460855378890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1214
    SETDIJ:  cpu time    0.0266: real time    0.0271
     EDDAV:  cpu time    0.9306: real time    0.9311
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0552: real time    1.0828

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1079206E-07  (-0.1039175E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628136 magnetization 

  free energy =  -0.461117228434E+03  energy without entropy=  -0.460855380882E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3364: real time    0.3366
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.92595  -629.24411  -627.37020    -0.44103     3.35830    -1.01627
  Hartree     5.79254     4.56304     4.22154     0.09488     0.93489    -0.35897
  E(xc)    -439.58053  -439.64976  -439.61415    -0.03364    -0.03321    -0.02700
  Local      20.92791    22.27136    23.88561    -0.92643    -2.79812     0.39301
  n-local   377.19345   377.19345   377.19345     0.00000     0.00000     0.00000
  augment    17.16125    17.16125    17.16125     0.00000     0.00000     0.00000
  Kinetic   620.66957   622.66355   621.71592     0.72102     0.53997     1.08594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32675     7.04728     9.28194    -0.58520     2.00183     0.07670
  in kB       3.24259     2.21284     2.91452    -0.18375     0.62857     0.02408
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.02 kB
  Total+kin.     5.449       4.435       5.165      -0.060       0.567      -0.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11722843 eV

  energy  without entropy=     -460.85538088  energy(sigma->0) =     -460.98630466
 
 d Force = 0.1897016E-01[-0.187E-02, 0.398E-01]  d Energy = 0.1899424E-01-0.241E-04
 d Force =-0.3967276E-04[-0.463E-01, 0.462E-01]  d Ewald  =-0.4694700E-04 0.727E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2180


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0273

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.117228  see above
  kinetic energy EKIN   =        10.596573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.23 K)
  nose potential ES     =       -10.835547
  nose kinetic   EPS    =         0.012328
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343874 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3812: real time    0.5861
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        803.55        796.52

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.9913: real time    6.4277


--------------------------------------- Iteration   1112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5370: real time    1.5377
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7137: real time    1.7509

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1183936E-01  (-0.1327918E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0628607 magnetization 

  free energy =  -0.461129067786E+03  energy without entropy=  -0.460868075097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0729: real time    1.0731
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5274136E-05  (-0.5245152E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0628631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555

  free energy =  -0.461129073060E+03  energy without entropy=  -0.460868086206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1022
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    0.8607: real time    0.8610
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9829: real time    0.9924

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4299181E-08  (-0.1033519E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0628631 magnetization 

  free energy =  -0.461129073065E+03  energy without entropy=  -0.460868084114E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.82499  -629.20776  -627.49171    -0.40436     3.26770    -0.99536
  Hartree     5.85615     4.55052     4.19554     0.11619     0.90329    -0.33801
  E(xc)    -439.58268  -439.65296  -439.62028    -0.03526    -0.03244    -0.02575
  Local      20.76926    22.30033    23.95216    -1.00427    -2.69389     0.34786
  n-local   377.19797   377.19797   377.19797     0.00000     0.00000     0.00000
  augment    17.16162    17.16162    17.16162     0.00000     0.00000     0.00000
  Kinetic   620.65543   622.74216   621.68245     0.76737     0.53536     1.03564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32126     7.18039     9.16626    -0.56032     1.98003     0.02437
  in kB       3.24087     2.25464     2.87820    -0.17594     0.62173     0.00765
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.00 kB
  Total+kin.     5.429       4.466       5.114      -0.050       0.551      -0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12907306 eV

  energy  without entropy=     -460.86808411  energy(sigma->0) =     -460.99857859
 
 d Force = 0.1183527E-01[-0.884E-02, 0.325E-01]  d Energy = 0.1184463E-01-0.936E-05
 d Force =-0.1579811E-01[-0.616E-01, 0.300E-01]  d Ewald  =-0.1580649E-01 0.838E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.129073  see above
  kinetic energy EKIN   =        10.512529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.62 K)
  nose potential ES     =       -10.747345
  nose kinetic   EPS    =         0.020496
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343393 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5588
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        804.38        797.07

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    5.9457: real time    6.2951


--------------------------------------- Iteration   1113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4400: real time    1.4405
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6161: real time    1.6561

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.5132932E-02  (-0.1280218E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629547 magnetization 

  free energy =  -0.461134205993E+03  energy without entropy=  -0.460874214186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1109
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2546: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3982974E-05  (-0.3980111E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  0.6885

  free energy =  -0.461134209976E+03  energy without entropy=  -0.460874217703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8582: real time    0.8585
       DOS:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.9819: real time    0.9976

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.9938958E-08  (-0.7930061E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629592 magnetization 

  free energy =  -0.461134209986E+03  energy without entropy=  -0.460874220346E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.72183  -629.17340  -627.59895    -0.37394     3.16765    -0.97566
  Hartree     5.92302     4.53644     4.17545     0.13648     0.86780    -0.31774
  E(xc)    -439.58617  -439.65849  -439.62779    -0.03664    -0.03136    -0.02442
  Local      20.59953    22.33154    24.00147    -1.07593    -2.57540     0.30766
  n-local   377.21505   377.21505   377.21505     0.00000     0.00000     0.00000
  augment    17.16237    17.16237    17.16237     0.00000     0.00000     0.00000
  Kinetic   620.63913   622.83924   621.64981     0.80560     0.52662     0.98167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31961     7.34127     9.06593    -0.54443     1.95531    -0.02849
  in kB       3.24035     2.30515     2.84670    -0.17095     0.61397    -0.00895
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.99 kB
  Total+kin.     5.404       4.500       5.062      -0.042       0.535      -0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13420999 eV

  energy  without entropy=     -460.87422035  energy(sigma->0) =     -461.00421517
 
 d Force = 0.5111322E-02[-0.153E-01, 0.256E-01]  d Energy = 0.5136921E-02-0.256E-04
 d Force =-0.3027130E-01[-0.755E-01, 0.149E-01]  d Ewald  =-0.3028058E-01 0.927E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.134210  see above
  kinetic energy EKIN   =        10.399968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.12 K)
  nose potential ES     =       -10.638009
  nose kinetic   EPS    =         0.029506
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342745 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5763
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        803.87        797.42

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.8343: real time    6.2350


--------------------------------------- Iteration   1114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5537: real time    1.5540
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7294: real time    1.7670

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.9165271E-03  (-0.1281562E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0630872 magnetization 

  free energy =  -0.461133293449E+03  energy without entropy=  -0.460874425865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2696

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7411968E-05  (-0.7376327E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0630964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5715
  0.5715

  free energy =  -0.461133300861E+03  energy without entropy=  -0.460874438803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8958: real time    0.8960
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0206: real time    1.0342

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2975003E-07  (-0.1433671E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0630964 magnetization 

  free energy =  -0.461133300890E+03  energy without entropy=  -0.460874436060E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.61830  -629.14079  -627.69207    -0.35002     3.05930    -0.95701
  Hartree     5.99297     4.52155     4.15963     0.15541     0.82884    -0.29827
  E(xc)    -439.59089  -439.66640  -439.63623    -0.03778    -0.03002    -0.02302
  Local      20.42027    22.36456    24.03569    -1.14044    -2.44434     0.27249
  n-local   377.23507   377.23507   377.23507     0.00000     0.00000     0.00000
  augment    17.16347    17.16347    17.16347     0.00000     0.00000     0.00000
  Kinetic   620.62219   622.95127   621.61826     0.83555     0.51435     0.92468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31329     7.51724     8.97234    -0.53729     1.92814    -0.08113
  in kB       3.23837     2.36041     2.81731    -0.16871     0.60543    -0.02548
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.97 kB
  Total+kin.     5.371       4.533       5.006      -0.038       0.518      -0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13330089 eV

  energy  without entropy=     -460.87443606  energy(sigma->0) =     -461.00386848
 
 d Force =-0.9175895E-03[-0.210E-01, 0.192E-01]  d Energy =-0.9090954E-03-0.849E-05
 d Force =-0.4300217E-01[-0.875E-01, 0.146E-02]  d Ewald  =-0.4301287E-01 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.133301  see above
  kinetic energy EKIN   =        10.263306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.88 K)
  nose potential ES     =       -10.510316
  nose kinetic   EPS    =         0.038385
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341926 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5832
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        803.32        797.50

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9980: real time    6.3930


--------------------------------------- Iteration   1115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5703: real time    1.5706
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7456: real time    1.7850

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6080627E-02  (-0.1243687E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632523 magnetization 

  free energy =  -0.461127220233E+03  energy without entropy=  -0.460869587213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0585: real time    1.0588
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2460: real time    1.2638

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5504054E-05  (-0.5530120E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7496
  0.7496

  free energy =  -0.461127225737E+03  energy without entropy=  -0.460869595987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9095: real time    0.9097
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0410: real time    1.0562

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1656917E-07  (-0.9677651E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632640 magnetization 

  free energy =  -0.461127225754E+03  energy without entropy=  -0.460869596895E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3332: real time    0.3338
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.51627  -629.10974  -627.77152    -0.33273     2.94386    -0.93920
  Hartree     6.06410     4.50565     4.14889     0.17262     0.78690    -0.27976
  E(xc)    -439.59690  -439.67649  -439.64522    -0.03862    -0.02848    -0.02158
  Local      20.23501    22.39995    24.05465    -1.19688    -2.30253     0.24230
  n-local   377.26227   377.26227   377.26227     0.00000     0.00000     0.00000
  augment    17.16482    17.16482    17.16482     0.00000     0.00000     0.00000
  Kinetic   620.60542   623.07486   621.58772     0.85727     0.49932     0.86552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30697     7.70984     8.89011    -0.53833     1.89907    -0.13271
  in kB       3.23638     2.42088     2.79149    -0.16904     0.59631    -0.04167
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.95 kB
  Total+kin.     5.334       4.568       4.949      -0.037       0.500      -0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12722575 eV

  energy  without entropy=     -460.86959689  energy(sigma->0) =     -460.99841132
 
 d Force =-0.6088567E-02[-0.258E-01, 0.136E-01]  d Energy =-0.6075137E-02-0.134E-04
 d Force =-0.5360423E-01[-0.972E-01,-0.100E-01]  d Ewald  =-0.5361569E-01 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2264


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.127226  see above
  kinetic energy EKIN   =        10.107719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.04 K)
  nose potential ES     =       -10.367634
  nose kinetic   EPS    =         0.046156
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340985 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.6204
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        803.79        797.97

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0257: real time    6.4699


--------------------------------------- Iteration   1116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1246
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.3603: real time    1.3608
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5368: real time    1.5819

 eigenvalue-minimisations  :   748
 total energy-change (2. order) : 0.1024735E-01  (-0.1144936E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0634393 magnetization 

  free energy =  -0.461116978384E+03  energy without entropy=  -0.460860671604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0721: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3345285E-05  (-0.3306112E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0634553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5843
  0.5843

  free energy =  -0.461116981729E+03  energy without entropy=  -0.460860684209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1070: real time    0.1294
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8446: real time    0.8448
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9799: real time    1.0029

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.3735886E-07  (-0.8454774E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0634553 magnetization 

  free energy =  -0.461116981692E+03  energy without entropy=  -0.460860679818E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.41764  -629.08007  -627.83806    -0.32209     2.82263    -0.92207
  Hartree     6.13620     4.48949     4.14135     0.18788     0.74242    -0.26238
  E(xc)    -439.60433  -439.68820  -439.65436    -0.03911    -0.02681    -0.02009
  Local      20.04558    22.43726    24.06122    -1.24458    -2.15189     0.21712
  n-local   377.29392   377.29392   377.29392     0.00000     0.00000     0.00000
  augment    17.16636    17.16636    17.16636     0.00000     0.00000     0.00000
  Kinetic   620.59068   623.20620   621.55782     0.87089     0.48227     0.80481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29928     7.91347     8.81675    -0.54702     1.86861    -0.18261
  in kB       3.23397     2.48483     2.76846    -0.17176     0.58674    -0.05734
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.93 kB
  Total+kin.     5.292       4.602       4.892      -0.037       0.482      -0.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11698169 eV

  energy  without entropy=     -460.86067982  energy(sigma->0) =     -460.98883075
 
 d Force =-0.1025382E-01[-0.295E-01, 0.902E-02]  d Energy =-0.1024406E-01-0.976E-05
 d Force =-0.6175375E-01[-0.104E+00,-0.191E-01]  d Ewald  =-0.6176531E-01 0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2158


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.116982  see above
  kinetic energy EKIN   =         9.938871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.80 K)
  nose potential ES     =       -10.213803
  nose kinetic   EPS    =         0.051963
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339951 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.6211
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.24        797.19

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.7610: real time    6.2089


--------------------------------------- Iteration   1117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4642: real time    1.4644
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6396: real time    1.6806

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.1333817E-01  (-0.1133108E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636440 magnetization 

  free energy =  -0.461103643556E+03  energy without entropy=  -0.460848735031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0596: real time    1.0601
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5957805E-05  (-0.5959336E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6404
  0.6404

  free energy =  -0.461103649514E+03  energy without entropy=  -0.460848740431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1267
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9184: real time    0.9189
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0359: real time    1.0749

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2265097E-07  (-0.1216770E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636640 magnetization 

  free energy =  -0.461103649536E+03  energy without entropy=  -0.460848742842E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3336: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2957: real time    0.2960
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -623.32429  -629.05161  -627.89262    -0.31807     2.69687    -0.90545
  Hartree     6.20732     4.47294     4.13773     0.20083     0.69597    -0.24629
  E(xc)    -439.61329  -439.70076  -439.66342    -0.03922    -0.02507    -0.01858
  Local      19.85577    22.47699    24.05581    -1.28276    -1.99452     0.19676
  n-local   377.31921   377.31921   377.31921     0.00000     0.00000     0.00000
  augment    17.16805    17.16805    17.16805     0.00000     0.00000     0.00000
  Kinetic   620.57874   623.34173   621.52824     0.87665     0.46400     0.74338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28002     8.11504     8.74152    -0.56256     1.83724    -0.23018
  in kB       3.22792     2.54812     2.74483    -0.17664     0.57689    -0.07228
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.90 kB
  Total+kin.     5.245       4.634       4.832      -0.041       0.463      -0.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10364954 eV

  energy  without entropy=     -460.84874284  energy(sigma->0) =     -460.97619619
 
 d Force =-0.1332828E-01[-0.322E-01, 0.555E-02]  d Energy =-0.1333216E-01 0.388E-05
 d Force =-0.6724051E-01[-0.109E+00,-0.257E-01]  d Ewald  =-0.6725244E-01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2276


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.103650  see above
  kinetic energy EKIN   =         9.762611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.32 K)
  nose potential ES     =       -10.052987
  nose kinetic   EPS    =         0.055177
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338848 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5864
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        803.20        797.11

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9119: real time    6.3646


--------------------------------------- Iteration   1118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1428
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5402: real time    1.5406
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7155: real time    1.7780

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1525126E-01  (-0.1129092E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0638615 magnetization 

  free energy =  -0.461088398258E+03  energy without entropy=  -0.460834927826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1240
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0600: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2782

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6362634E-05  (-0.6375726E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0638829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.461088404621E+03  energy without entropy=  -0.460834941416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1102
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8627: real time    0.8629
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9867: real time    1.0017

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1289709E-07  (-0.1194621E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0638829 magnetization 

  free energy =  -0.461088404634E+03  energy without entropy=  -0.460834938128E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.23800  -629.02424  -627.93634    -0.32056     2.56789    -0.88918
  Hartree     6.27715     4.45624     4.13623     0.21131     0.64790    -0.23141
  E(xc)    -439.62366  -439.71342  -439.67220    -0.03900    -0.02330    -0.01709
  Local      19.66756    22.51916    24.04170    -1.31095    -1.83225     0.18085
  n-local   377.35717   377.35717   377.35717     0.00000     0.00000     0.00000
  augment    17.16983    17.16983    17.16983     0.00000     0.00000     0.00000
  Kinetic   620.57112   623.47794   621.49807     0.87499     0.44523     0.68181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26966     8.33119     8.68297    -0.58420     1.80547    -0.27502
  in kB       3.22467     2.61599     2.72645    -0.18344     0.56692    -0.08636
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.88 kB
  Total+kin.     5.199       4.670       4.775      -0.045       0.445      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08840463 eV

  energy  without entropy=     -460.83493813  energy(sigma->0) =     -460.96167138
 
 d Force =-0.1527528E-01[-0.337E-01, 0.313E-02]  d Energy =-0.1524490E-01-0.304E-04
 d Force =-0.6993081E-01[-0.110E+00,-0.294E-01]  d Ewald  =-0.6994303E-01 0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088405  see above
  kinetic energy EKIN   =         9.584715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.79 K)
  nose potential ES     =        -9.889536
  nose kinetic   EPS    =         0.055465
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337760 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3792: real time    0.5632
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        803.01        797.15

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9321: real time    6.3375


--------------------------------------- Iteration   1119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5275: real time    1.5279
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7037: real time    1.7397

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1595335E-01  (-0.1106102E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0640799 magnetization 

  free energy =  -0.461072451267E+03  energy without entropy=  -0.460820442497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1830: real time    0.2105
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1174: real time    1.1176
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.3933: real time    1.4227

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.5667094E-05  (-0.5652642E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0641011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6020

  free energy =  -0.461072456935E+03  energy without entropy=  -0.460820447857E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    0.8979: real time    0.8983
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0237: real time    1.0436

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.9774340E-08  (-0.1075346E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0641011 magnetization 

  free energy =  -0.461072456944E+03  energy without entropy=  -0.460820451164E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.16049  -628.99781  -627.97048    -0.32937     2.43697    -0.87312
  Hartree     6.34394     4.43923     4.13735     0.21913     0.59879    -0.21787
  E(xc)    -439.63499  -439.72558  -439.68065    -0.03855    -0.02156    -0.01564
  Local      19.48445    22.56428    24.01980    -1.32865    -1.66718     0.16916
  n-local   377.39286   377.39286   377.39286     0.00000     0.00000     0.00000
  augment    17.17160    17.17160    17.17160     0.00000     0.00000     0.00000
  Kinetic   620.56825   623.61189   621.46656     0.86630     0.42674     0.62082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25413     8.54498     8.62555    -0.61115     1.77376    -0.31664
  in kB       3.21979     2.68312     2.70842    -0.19190     0.55696    -0.09943
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.86 kB
  Total+kin.     5.152       4.706       4.720      -0.052       0.427      -0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07245694 eV

  energy  without entropy=     -460.82045116  energy(sigma->0) =     -460.94645405
 
 d Force =-0.1597983E-01[-0.339E-01, 0.194E-02]  d Energy =-0.1594769E-01-0.321E-04
 d Force =-0.6978138E-01[-0.109E+00,-0.303E-01]  d Ewald  =-0.6979364E-01 0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.072457  see above
  kinetic energy EKIN   =         9.410781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.39 K)
  nose potential ES     =        -9.727837
  nose kinetic   EPS    =         0.052824
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336689 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5647
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        803.67        797.46

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.1117: real time    6.4893


--------------------------------------- Iteration   1120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5072: real time    1.5079
       DOS:  cpu time    0.0026: real time    0.0037
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6822: real time    1.7233

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1550273E-01  (-0.1087238E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0642869 magnetization 

  free energy =  -0.461056954206E+03  energy without entropy=  -0.460806401050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1098
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2545: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6711889E-05  (-0.6701757E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0643123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6080
  0.6080

  free energy =  -0.461056960918E+03  energy without entropy=  -0.460806412206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8955: real time    0.8959
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0232: real time    1.0417

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2029856E-07  (-0.1217068E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0643123 magnetization 

  free energy =  -0.461056960938E+03  energy without entropy=  -0.460806409680E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.09331  -628.97219  -627.99643    -0.34428     2.30532    -0.85715
  Hartree     6.40717     4.42239     4.13932     0.22406     0.54914    -0.20570
  E(xc)    -439.64656  -439.73689  -439.68874    -0.03799    -0.01991    -0.01423
  Local      19.30858    22.61210    23.99346    -1.33548    -1.50133     0.16138
  n-local   377.43596   377.43596   377.43596     0.00000     0.00000     0.00000
  augment    17.17331    17.17331    17.17331     0.00000     0.00000     0.00000
  Kinetic   620.57097   623.74072   621.43261     0.85105     0.40931     0.56095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.24462     8.76390     8.57800    -0.64265     1.74253    -0.35475
  in kB       3.21681     2.75186     2.69349    -0.20179     0.54715    -0.11139
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.84 kB
  Total+kin.     5.108       4.745       4.669      -0.060       0.409      -0.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05696094 eV

  energy  without entropy=     -460.80640968  energy(sigma->0) =     -460.93168531
 
 d Force =-0.1550623E-01[-0.330E-01, 0.199E-02]  d Energy =-0.1549601E-01-0.102E-04
 d Force =-0.6684289E-01[-0.105E+00,-0.284E-01]  d Ewald  =-0.6685440E-01 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.056961  see above
  kinetic energy EKIN   =         9.245931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.27 K)
  nose potential ES     =        -9.572185
  nose kinetic   EPS    =         0.047572
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335643 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5725
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.23 KBytes
  max/ min on nodes  :        803.79        797.42

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9494: real time    6.3486


--------------------------------------- Iteration   1121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5104: real time    1.5109
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6859: real time    1.7257

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1397652E-01  (-0.1007422E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0644912 magnetization 

  free energy =  -0.461042984394E+03  energy without entropy=  -0.460793857636E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0709: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5359693E-05  (-0.5378242E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0645158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798

  free energy =  -0.461042989754E+03  energy without entropy=  -0.460793860856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1222
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8452: real time    0.8454
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9734: real time    0.9979

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2836850E-07  (-0.9406396E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0645158 magnetization 

  free energy =  -0.461042989782E+03  energy without entropy=  -0.460793863932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.03788  -628.94722  -628.01558    -0.36500     2.17413    -0.84114
  Hartree     6.46549     4.40534     4.14261     0.22599     0.49937    -0.19481
  E(xc)    -439.65756  -439.74723  -439.69656    -0.03732    -0.01839    -0.01285
  Local      19.14283    22.66336    23.96361    -1.33114    -1.33653     0.15695
  n-local   377.47051   377.47051   377.47051     0.00000     0.00000     0.00000
  augment    17.17495    17.17495    17.17495     0.00000     0.00000     0.00000
  Kinetic   620.57952   623.86196   621.39576     0.82975     0.39347     0.50276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22637     8.97017     8.52381    -0.67772     1.71204    -0.38908
  in kB       3.21108     2.81663     2.67647    -0.21280     0.53758    -0.12217
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.82 kB
  Total+kin.     5.063       4.782       4.618      -0.069       0.392      -0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04298978 eV

  energy  without entropy=     -460.79386393  energy(sigma->0) =     -460.91842686
 
 d Force =-0.1398055E-01[-0.311E-01, 0.315E-02]  d Energy =-0.1397116E-01-0.939E-05
 d Force =-0.6123144E-01[-0.986E-01,-0.238E-01]  d Ewald  =-0.6124275E-01 0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2239


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.042990  see above
  kinetic energy EKIN   =         9.094668
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.57 K)
  nose potential ES     =        -9.426647
  nose kinetic   EPS    =         0.040295
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334673 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3743: real time    0.5674
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6405.78 KBytes
  max/ min on nodes  :        804.45        797.70

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.8910: real time    6.2863


--------------------------------------- Iteration   1122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5290: real time    1.5305
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7045: real time    1.7428

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1141371E-01  (-0.9939450E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0646848 magnetization 

  free energy =  -0.461031576044E+03  energy without entropy=  -0.460783814446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0608: real time    1.0616
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5105888E-05  (-0.5083767E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0647077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5934
  0.5934

  free energy =  -0.461031581150E+03  energy without entropy=  -0.460783827876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8523: real time    0.8525
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9790: real time    0.9950

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1747139E-08  (-0.1073569E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0647077 magnetization 

  free energy =  -0.461031581152E+03  energy without entropy=  -0.460783823713E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -622.99547  -628.92273  -628.02936    -0.39120     2.04449    -0.82499
  Hartree     6.51845     4.38872     4.14547     0.22479     0.44996    -0.18529
  E(xc)    -439.66731  -439.75663  -439.70411    -0.03649    -0.01702    -0.01146
  Local      18.98906    22.71758    23.93354    -1.31548    -1.17462     0.15559
  n-local   377.50550   377.50550   377.50550     0.00000     0.00000     0.00000
  augment    17.17648    17.17648    17.17648     0.00000     0.00000     0.00000
  Kinetic   620.59414   623.97338   621.35518     0.80304     0.37980     0.44663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.20936     9.17081     8.47120    -0.71534     1.68260    -0.41951
  in kB       3.20573     2.87963     2.65995    -0.22462     0.52834    -0.13173
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.80 kB
  Total+kin.     5.022       4.822       4.571      -0.078       0.376      -0.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03158115 eV

  energy  without entropy=     -460.78382371  energy(sigma->0) =     -460.90770243
 
 d Force =-0.1141846E-01[-0.281E-01, 0.530E-02]  d Energy =-0.1140863E-01-0.983E-05
 d Force =-0.5310539E-01[-0.896E-01,-0.166E-01]  d Ewald  =-0.5311578E-01 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2197


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.031581  see above
  kinetic energy EKIN   =         8.960949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.41 K)
  nose potential ES     =        -9.294956
  nose kinetic   EPS    =         0.031783
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333806 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3786: real time    0.5596
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6405.82 KBytes
  max/ min on nodes  :        804.06        797.58

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9141: real time    6.2883


--------------------------------------- Iteration   1123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5999: real time    1.6004
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7757: real time    1.8133

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.7880493E-02  (-0.9450541E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0648571 magnetization 

  free energy =  -0.461023700657E+03  energy without entropy=  -0.460777230467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1045
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0611: real time    1.0614
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2605

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7383866E-05  (-0.7398587E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0648793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929

  free energy =  -0.461023708041E+03  energy without entropy=  -0.460777234833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1098
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8761: real time    0.8763
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9993: real time    1.0156

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4389585E-07  (-0.1223386E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0648793 magnetization 

  free energy =  -0.461023708085E+03  energy without entropy=  -0.460777238514E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.96718  -628.89852  -628.03917    -0.42255     1.91741    -0.80862
  Hartree     6.56476     4.37201     4.14840     0.22041     0.40118    -0.17702
  E(xc)    -439.67542  -439.76512  -439.71127    -0.03541    -0.01581    -0.01004
  Local      18.85005    22.77543    23.90403    -1.28848    -1.01710     0.15674
  n-local   377.53592   377.53592   377.53592     0.00000     0.00000     0.00000
  augment    17.17783    17.17783    17.17783     0.00000     0.00000     0.00000
  Kinetic   620.61436   624.07339   621.31040     0.77152     0.36876     0.39305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18884     9.35946     8.41465    -0.75451     1.65444    -0.44588
  in kB       3.19929     2.93887     2.64220    -0.23692     0.51949    -0.14001
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.79 kB
  Total+kin.     4.984       4.861       4.526      -0.088       0.361      -0.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02370808 eV

  energy  without entropy=     -460.77723851  energy(sigma->0) =     -460.90047330
 
 d Force =-0.7865065E-02[-0.242E-01, 0.851E-02]  d Energy =-0.7873067E-02 0.800E-05
 d Force =-0.4269283E-01[-0.784E-01,-0.702E-02]  d Ewald  =-0.4270198E-01 0.915E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2303


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023708  see above
  kinetic energy EKIN   =         8.848146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.91 K)
  nose potential ES     =        -9.180414
  nose kinetic   EPS    =         0.022928
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333049 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.5760
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        803.95        796.88

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    6.0093: real time    6.4093


--------------------------------------- Iteration   1124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5303: real time    1.5308
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7059: real time    1.7463

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3487902E-02  (-0.8963937E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0650098 magnetization 

  free energy =  -0.461020220139E+03  energy without entropy=  -0.460774930891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6514654E-05  (-0.6491253E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0650243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5620
  0.5620

  free energy =  -0.461020226654E+03  energy without entropy=  -0.460774946695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1227
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8795: real time    0.8799
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0047: real time    1.0316

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4758931E-08  (-0.1272724E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0650243 magnetization 

  free energy =  -0.461020226658E+03  energy without entropy=  -0.460774941456E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.95390  -628.87433  -628.04636    -0.45864     1.79385    -0.79194
  Hartree     6.60433     4.35574     4.14978     0.21278     0.35357    -0.17002
  E(xc)    -439.68180  -439.77267  -439.71773    -0.03404    -0.01472    -0.00861
  Local      18.72713    22.83632    23.87805    -1.25013    -0.86562     0.16007
  n-local   377.55669   377.55669   377.55669     0.00000     0.00000     0.00000
  augment    17.17896    17.17896    17.17896     0.00000     0.00000     0.00000
  Kinetic   620.63993   624.16048   621.26068     0.73575     0.36061     0.34223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.15984     9.52970     8.34857    -0.79428     1.62768    -0.46827
  in kB       3.19018     2.99232     2.62145    -0.24940     0.51109    -0.14704
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.78 kB
  Total+kin.     4.948       4.900       4.483      -0.098       0.346      -0.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02022666 eV

  energy  without entropy=     -460.77494146  energy(sigma->0) =     -460.89758406
 
 d Force =-0.3486450E-02[-0.196E-01, 0.126E-01]  d Energy =-0.3481427E-02-0.502E-05
 d Force =-0.3026220E-01[-0.652E-01, 0.471E-02]  d Ewald  =-0.3027053E-01 0.832E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2165


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0264

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.020227  see above
  kinetic energy EKIN   =         8.758949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.14 K)
  nose potential ES     =        -9.085806
  nose kinetic   EPS    =         0.014630
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332452 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5844
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        803.91        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.9586: real time    6.3955


--------------------------------------- Iteration   1125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3604: real time    1.3610
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5363: real time    1.5751

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.1563914E-02  (-0.8358805E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651299 magnetization 

  free energy =  -0.461021790567E+03  energy without entropy=  -0.460777566464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0845: real time    1.0848
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2724: real time    1.2918

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3919879E-05  (-0.3912205E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6923
  0.6923

  free energy =  -0.461021794487E+03  energy without entropy=  -0.460777566009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1090
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8101: real time    0.8105
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9314: real time    0.9479

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.3254627E-08  (-0.8134780E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651413 magnetization 

  free energy =  -0.461021794491E+03  energy without entropy=  -0.460777570490E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3334: real time    0.3338
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.95633  -628.84991  -628.05223    -0.49909     1.67465    -0.77490
  Hartree     6.63600     4.33935     4.15023     0.20192     0.30741    -0.16421
  E(xc)    -439.68663  -439.77912  -439.72296    -0.03240    -0.01372    -0.00723
  Local      18.62275    22.90074    23.85595    -1.20057    -0.72149     0.16514
  n-local   377.57561   377.57561   377.57561     0.00000     0.00000     0.00000
  augment    17.17986    17.17986    17.17986     0.00000     0.00000     0.00000
  Kinetic   620.67005   624.23395   621.20582     0.69632     0.35563     0.29459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12983     9.68899     8.28078    -0.83382     1.60246    -0.48660
  in kB       3.18076     3.04234     2.60016    -0.26182     0.50317    -0.15279
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.77 kB
  Total+kin.     4.917       4.941       4.445      -0.108       0.332      -0.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02179449 eV

  energy  without entropy=     -460.77757049  energy(sigma->0) =     -460.89968249
 
 d Force = 0.1586656E-02[-0.143E-01, 0.174E-01]  d Energy = 0.1567832E-02 0.188E-04
 d Force =-0.1611471E-01[-0.505E-01, 0.183E-01]  d Ewald  =-0.1612154E-01 0.682E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2205


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.021794  see above
  kinetic energy EKIN   =         8.695429
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.16 K)
  nose potential ES     =        -9.013332
  nose kinetic   EPS    =         0.007703
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331994 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5539
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        802.93        797.07

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    5.7244: real time    6.0949


--------------------------------------- Iteration   1126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5379: real time    1.5382
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7137: real time    1.7551

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.7197425E-02  (-0.8474992E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652156 magnetization 

  free energy =  -0.461028991913E+03  energy without entropy=  -0.460785684140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1235: real time    1.1238
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3124: real time    1.3366

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.7447451E-05  (-0.7446997E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560

  free energy =  -0.461028999360E+03  energy without entropy=  -0.460785699544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9736: real time    0.9739
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0923: real time    1.1214

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8103325E-07  (-0.1588236E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652235 magnetization 

  free energy =  -0.461028999441E+03  energy without entropy=  -0.460785694582E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -622.97499  -628.82496  -628.05796    -0.54345     1.56060    -0.75742
  Hartree     6.65984     4.32337     4.14855     0.18779     0.26304    -0.15953
  E(xc)    -439.69025  -439.78428  -439.72639    -0.03056    -0.01277    -0.00593
  Local      18.53795    22.96788    23.83988    -1.13991    -0.58594     0.17156
  n-local   377.59062   377.59062   377.59062     0.00000     0.00000     0.00000
  augment    17.18050    17.18050    17.18050     0.00000     0.00000     0.00000
  Kinetic   620.70393   624.29322   621.14533     0.65376     0.35390     0.25025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09612     9.83487     8.20904    -0.87236     1.57883    -0.50106
  in kB       3.17018     3.08814     2.57763    -0.27392     0.49575    -0.15733
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.76 kB
  Total+kin.     4.890       4.983       4.411      -0.117       0.320      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02899944 eV

  energy  without entropy=     -460.78569458  energy(sigma->0) =     -460.90734701
 
 d Force = 0.7210067E-02[-0.850E-02, 0.229E-01]  d Energy = 0.7204951E-02 0.512E-05
 d Force =-0.5568324E-03[-0.345E-01, 0.334E-01]  d Ewald  =-0.5622677E-03 0.544E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.028999  see above
  kinetic energy EKIN   =         8.659047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.03 K)
  nose potential ES     =        -8.964561
  nose kinetic   EPS    =         0.002788
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331726 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5771
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        802.66        797.27

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.1102: real time    6.5380


--------------------------------------- Iteration   1127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.6080: real time    1.6083
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7843: real time    1.8217

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1320022E-01  (-0.9107173E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652672 magnetization 

  free energy =  -0.461042199578E+03  energy without entropy=  -0.460799659758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0286
     EDDAV:  cpu time    1.0492: real time    1.0496
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2384: real time    1.2685

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1025482E-04  (-0.1025108E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6421
  0.6421

  free energy =  -0.461042209833E+03  energy without entropy=  -0.460799665191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1100
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9308: real time    0.9310
       DOS:  cpu time    0.0024: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0557: real time    1.0715

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8847883E-07  (-0.1590609E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652718 magnetization 

  free energy =  -0.461042209921E+03  energy without entropy=  -0.460799669641E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0657
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.01018  -628.79914  -628.06465    -0.59126     1.45240    -0.73946
  Hartree     6.67489     4.30743     4.14531     0.17035     0.22064    -0.15586
  E(xc)    -439.69302  -439.78796  -439.72742    -0.02856    -0.01187    -0.00474
  Local      18.47469    23.03782    23.83002    -1.06822    -0.45990     0.17881
  n-local   377.60427   377.60427   377.60427     0.00000     0.00000     0.00000
  augment    17.18088    17.18088    17.18088     0.00000     0.00000     0.00000
  Kinetic   620.74057   624.33813   621.07941     0.60866     0.35537     0.20954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06061     9.96994     8.13633    -0.90903     1.55663    -0.51170
  in kB       3.15903     3.13056     2.55481    -0.28544     0.48878    -0.16067
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.76 kB
  Total+kin.     4.868       5.028       4.382      -0.126       0.308      -0.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04220992 eV

  energy  without entropy=     -460.79966964  energy(sigma->0) =     -460.92093978
 
 d Force = 0.1322162E-01[-0.237E-02, 0.288E-01]  d Energy = 0.1321048E-01 0.111E-04
 d Force = 0.1606989E-01[-0.176E-01, 0.497E-01]  d Ewald  = 0.1606594E-01 0.395E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.042210  see above
  kinetic energy EKIN   =         8.650678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.77 K)
  nose potential ES     =        -8.940391
  nose kinetic   EPS    =         0.000290
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331633 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5602
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        802.62        796.05

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    6.0699: real time    6.4557


--------------------------------------- Iteration   1128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4631: real time    1.4635
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6390: real time    1.6791

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1948348E-01  (-0.8040899E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0652825 magnetization 

  free energy =  -0.461061693309E+03  energy without entropy=  -0.460819745006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1082
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0717: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2733

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4179172E-05  (-0.4187888E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0652802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.461061697488E+03  energy without entropy=  -0.460819756709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1258
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.7999: real time    0.8001
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9167: real time    0.9543

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.6572918E-08  (-0.8408647E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0652802 magnetization 

  free energy =  -0.461061697495E+03  energy without entropy=  -0.460819751822E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.06205  -628.77209  -628.07325    -0.64204     1.35067    -0.72097
  Hartree     6.68120     4.29208     4.13932     0.14968     0.18054    -0.15313
  E(xc)    -439.69518  -439.78997  -439.72560    -0.02646    -0.01105    -0.00366
  Local      18.43366    23.10953    23.82821    -0.98589    -0.34442     0.18661
  n-local   377.60220   377.60220   377.60220     0.00000     0.00000     0.00000
  augment    17.18094    17.18094    17.18094     0.00000     0.00000     0.00000
  Kinetic   620.77903   624.36854   621.00783     0.56154     0.35996     0.17257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00831    10.07974     8.04816    -0.94317     1.53570    -0.51858
  in kB       3.14260     3.16503     2.52712    -0.29615     0.48221    -0.16284
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.76 kB
  Total+kin.     4.847       5.072       4.354      -0.134       0.297      -0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06169749 eV

  energy  without entropy=     -460.81975182  energy(sigma->0) =     -460.94072466
 
 d Force = 0.1948021E-01[ 0.392E-02, 0.350E-01]  d Energy = 0.1948757E-01-0.737E-05
 d Force = 0.3342221E-01[-0.572E-04, 0.669E-01]  d Ewald  = 0.3342006E-01 0.215E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.061697  see above
  kinetic energy EKIN   =         8.670638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.39 K)
  nose potential ES     =        -8.941029
  nose kinetic   EPS    =         0.000343
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331745 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5513
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        802.58        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    5.7907: real time    6.1836


--------------------------------------- Iteration   1129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5516: real time    1.5518
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7271: real time    1.7642

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2575656E-01  (-0.8301236E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0652517 magnetization 

  free energy =  -0.461087454051E+03  energy without entropy=  -0.460845925688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1100
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0610: real time    1.0614
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2491: real time    1.2653

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7459743E-05  (-0.7434821E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0652535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5517
  0.5517

  free energy =  -0.461087461511E+03  energy without entropy=  -0.460845929653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8583: real time    0.8584
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9741: real time    0.9972

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4443109E-07  (-0.1293453E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0652535 magnetization 

  free energy =  -0.461087461555E+03  energy without entropy=  -0.460845934222E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.13051  -628.74343  -628.08460    -0.69527     1.25595    -0.70194
  Hartree     6.67842     4.27678     4.13128     0.12585     0.14289    -0.15129
  E(xc)    -439.69669  -439.79006  -439.72071    -0.02429    -0.01038    -0.00270
  Local      18.41576    23.18314    23.83421    -0.89332    -0.24013     0.19454
  n-local   377.59612   377.59612   377.59612     0.00000     0.00000     0.00000
  augment    17.18074    17.18074    17.18074     0.00000     0.00000     0.00000
  Kinetic   620.81847   624.38505   620.93082     0.51284     0.36740     0.13957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95081    10.17685     7.95637    -0.97418     1.51572    -0.52181
  in kB       3.12455     3.19552     2.49830    -0.30589     0.47594    -0.16385
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.76 kB
  Total+kin.     4.829       5.117       4.330      -0.141       0.287      -0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08746156 eV

  energy  without entropy=     -460.84593422  energy(sigma->0) =     -460.96669789
 
 d Force = 0.2576425E-01[ 0.101E-01, 0.414E-01]  d Energy = 0.2576406E-01 0.186E-06
 d Force = 0.5114968E-01[ 0.177E-01, 0.846E-01]  d Ewald  = 0.5114917E-01 0.504E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2266


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.087462  see above
  kinetic energy EKIN   =         8.718615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.88 K)
  nose potential ES     =        -8.965983
  nose kinetic   EPS    =         0.002795
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332034 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3743: real time    0.6361
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6397.19 KBytes
  max/ min on nodes  :        802.30        796.05

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    5.9229: real time    6.3927


--------------------------------------- Iteration   1130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4734: real time    1.4737
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6491: real time    1.6902

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.3197251E-01  (-0.7783705E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0652011 magnetization 

  free energy =  -0.461119434025E+03  energy without entropy=  -0.460878132835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1240: real time    0.1414
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0688: real time    1.0691
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2852: real time    1.3050

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5061555E-05  (-0.5079207E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0651925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  0.7992

  free energy =  -0.461119439087E+03  energy without entropy=  -0.460878143099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8945: real time    0.8949
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0199: real time    1.0375

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2519209E-07  (-0.9005371E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0651925 magnetization 

  free energy =  -0.461119439112E+03  energy without entropy=  -0.460878138203E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2963
    FORHAR:  cpu time    0.2261: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.21531  -628.71272  -628.09938    -0.75039     1.16870    -0.68232
  Hartree     6.66651     4.26218     4.12028     0.09902     0.10807    -0.15032
  E(xc)    -439.69726  -439.78798  -439.71288    -0.02211    -0.00996    -0.00185
  Local      18.42139    23.25740    23.84934    -0.79105    -0.14797     0.20243
  n-local   377.58153   377.58153   377.58153     0.00000     0.00000     0.00000
  augment    17.18024    17.18024    17.18024     0.00000     0.00000     0.00000
  Kinetic   620.85795   624.38783   620.84855     0.46308     0.37747     0.11062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88355    10.25698     7.85618    -1.00146     1.49631    -0.52144
  in kB       3.10343     3.22069     2.46684    -0.31446     0.46984    -0.16373
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.76 kB
  Total+kin.     4.815       5.164       4.310      -0.147       0.277      -0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11943911 eV

  energy  without entropy=     -460.87813820  energy(sigma->0) =     -460.99878866
 
 d Force = 0.3196293E-01[ 0.163E-01, 0.477E-01]  d Energy = 0.3197756E-01-0.146E-04
 d Force = 0.6887377E-01[ 0.353E-01, 0.102E+00]  d Ewald  = 0.6887529E-01-0.152E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.119439  see above
  kinetic energy EKIN   =         8.793762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.22 K)
  nose potential ES     =        -9.014067
  nose kinetic   EPS    =         0.007229
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332516 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3743: real time    0.5680
    FEWALD:  cpu time    0.0230: real time    0.0245

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        802.62        795.66

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9317: real time    6.3273


--------------------------------------- Iteration   1131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4654: real time    1.4658
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6410: real time    1.6840

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3795647E-01  (-0.7316581E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0651048 magnetization 

  free energy =  -0.461157395556E+03  energy without entropy=  -0.460916130321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0944: real time    1.0948
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2866: real time    1.3072

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3618730E-05  (-0.3594913E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0650920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.461157399175E+03  energy without entropy=  -0.460916128885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8403: real time    0.8408
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9689: real time    0.9878

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3325113E-08  (-0.7523032E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0650920 magnetization 

  free energy =  -0.461157399172E+03  energy without entropy=  -0.460916134061E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.31598  -628.67954  -628.11813    -0.80684     1.08932    -0.66214
  Hartree     6.64550     4.24767     4.10728     0.06927     0.07622    -0.15004
  E(xc)    -439.69639  -439.78352  -439.70250    -0.01998    -0.00981    -0.00111
  Local      18.45070    23.33228    23.87274    -0.67960    -0.06834     0.20987
  n-local   377.56643   377.56643   377.56643     0.00000     0.00000     0.00000
  augment    17.17944    17.17944    17.17944     0.00000     0.00000     0.00000
  Kinetic   620.89680   624.37773   620.76154     0.41261     0.38970     0.08589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81501    10.32900     7.75530    -1.02455     1.47709    -0.51753
  in kB       3.08191     3.24330     2.43516    -0.32171     0.46381    -0.16250
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.77 kB
  Total+kin.     4.805       5.214       4.295      -0.152       0.268      -0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15739917 eV

  energy  without entropy=     -460.91613406  energy(sigma->0) =     -461.03676662
 
 d Force = 0.3794674E-01[ 0.221E-01, 0.538E-01]  d Energy = 0.3796006E-01-0.133E-04
 d Force = 0.8623070E-01[ 0.523E-01, 0.120E+00]  d Ewald  = 0.8623405E-01-0.335E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2201


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.157399  see above
  kinetic energy EKIN   =         8.894659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.35 K)
  nose potential ES     =        -9.083426
  nose kinetic   EPS    =         0.013003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333164 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5585
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6396.95 KBytes
  max/ min on nodes  :        802.30        795.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.8830: real time    6.2632


--------------------------------------- Iteration   1132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4806: real time    1.4812
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6568: real time    1.6949

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.4349738E-01  (-0.7184727E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0649723 magnetization 

  free energy =  -0.461200896553E+03  energy without entropy=  -0.460959463064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0566: real time    1.0570
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2726

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4367495E-05  (-0.4359503E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0649542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.6332

  free energy =  -0.461200900920E+03  energy without entropy=  -0.460959477887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.8367: real time    0.8372
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9885

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1518720E-07  (-0.8510519E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0649542 magnetization 

  free energy =  -0.461200900936E+03  energy without entropy=  -0.460959471614E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2233: real time    0.2235
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.43186  -628.64345  -628.14119    -0.86398     1.01813    -0.64138
  Hartree     6.61548     4.23405     4.09154     0.03674     0.04750    -0.15039
  E(xc)    -439.69349  -439.77657  -439.69019    -0.01794    -0.00991    -0.00051
  Local      18.50353    23.40623    23.90520    -0.55964    -0.00161     0.21664
  n-local   377.54435   377.54435   377.54435     0.00000     0.00000     0.00000
  augment    17.17836    17.17836    17.17836     0.00000     0.00000     0.00000
  Kinetic   620.93394   624.35527   620.67055     0.36205     0.40374     0.06547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73879    10.38673     7.64713    -1.04277     1.45785    -0.51016
  in kB       3.05798     3.26143     2.40119    -0.32743     0.45776    -0.16019
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.78 kB
  Total+kin.     4.798       5.264       4.282      -0.156       0.259      -0.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20090094 eV

  energy  without entropy=     -460.95947161  energy(sigma->0) =     -461.08018627
 
 d Force = 0.4349809E-01[ 0.274E-01, 0.596E-01]  d Energy = 0.4350176E-01-0.368E-05
 d Force = 0.1028403E+00[ 0.685E-01, 0.137E+00]  d Ewald  = 0.1028455E+00-0.517E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.200901  see above
  kinetic energy EKIN   =         9.019193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.22 K)
  nose potential ES     =        -9.171570
  nose kinetic   EPS    =         0.019325
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333953 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5588
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6395.78 KBytes
  max/ min on nodes  :        801.84        796.68

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.8423: real time    6.3130


--------------------------------------- Iteration   1133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5624: real time    1.5627
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7374: real time    1.7742

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4842542E-01  (-0.7388192E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0648039 magnetization 

  free energy =  -0.461249326341E+03  energy without entropy=  -0.461007534942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0495: real time    1.0498
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2563

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6306405E-05  (-0.6300446E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0647852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302

  free energy =  -0.461249332647E+03  energy without entropy=  -0.461007537113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1102
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    0.9091: real time    0.9095
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0331: real time    1.0498

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5085622E-07  (-0.1120111E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0647852 magnetization 

  free energy =  -0.461249332698E+03  energy without entropy=  -0.461007542023E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.56209  -628.60401  -628.16877    -0.92115     0.95538    -0.62008
  Hartree     6.57651     4.22064     4.07406     0.00166     0.02183    -0.15142
  E(xc)    -439.68805  -439.76713  -439.67647    -0.01595    -0.01022    -0.00008
  Local      18.57954    23.47935    23.94542    -0.43203     0.05224     0.22271
  n-local   377.51490   377.51490   377.51490     0.00000     0.00000     0.00000
  augment    17.17704    17.17704    17.17704     0.00000     0.00000     0.00000
  Kinetic   620.96892   624.32130   620.57675     0.31172     0.41900     0.04946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65529    10.43060     7.53144    -1.05576     1.43823    -0.49942
  in kB       3.03176     3.27520     2.36487    -0.33151     0.45160    -0.15682
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.79 kB
  Total+kin.     4.794       5.316       4.272      -0.159       0.251      -0.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24933270 eV

  energy  without entropy=     -461.00754202  energy(sigma->0) =     -461.12843736
 
 d Force = 0.4843531E-01[ 0.320E-01, 0.648E-01]  d Energy = 0.4843176E-01 0.355E-05
 d Force = 0.1183514E+00[ 0.835E-01, 0.153E+00]  d Ewald  = 0.1183586E+00-0.717E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2183


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.249333  see above
  kinetic energy EKIN   =         9.164550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.74 K)
  nose potential ES     =        -9.275425
  nose kinetic   EPS    =         0.025339
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334868 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5336
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        803.01        796.52

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9997: real time    6.3494


--------------------------------------- Iteration   1134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5691: real time    1.5693
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7453: real time    1.7813

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5269183E-01  (-0.7593642E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0646107 magnetization 

  free energy =  -0.461302024476E+03  energy without entropy=  -0.461059669239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0491: real time    1.0497
       DOS:  cpu time    0.0024: real time    0.0049
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2441: real time    1.2659

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6435799E-05  (-0.6415577E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0645818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  0.5933

  free energy =  -0.461302030912E+03  energy without entropy=  -0.461059684566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1204
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9093: real time    0.9095
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0334: real time    1.0587

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4497770E-07  (-0.1199575E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0645818 magnetization 

  free energy =  -0.461302030957E+03  energy without entropy=  -0.461059678824E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.70563  -628.56078  -628.20087    -0.97766     0.90125    -0.59830
  Hartree     6.52894     4.20848     4.05445    -0.03578    -0.00054    -0.15299
  E(xc)    -439.67972  -439.75533  -439.66166    -0.01399    -0.01067     0.00013
  Local      18.67795    23.54983    23.99331    -0.29776     0.09303     0.22787
  n-local   377.48874   377.48874   377.48874     0.00000     0.00000     0.00000
  augment    17.17545    17.17545    17.17545     0.00000     0.00000     0.00000
  Kinetic   621.00084   624.27646   620.48152     0.26222     0.43494     0.03783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.57508    10.47135     7.41945    -1.06296     1.41801    -0.48546
  in kB       3.00657     3.28800     2.32970    -0.33377     0.44526    -0.15243
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.81 kB
  Total+kin.     4.795       5.370       4.266      -0.161       0.243      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30203096 eV

  energy  without entropy=     -461.05967882  energy(sigma->0) =     -461.18085489
 
 d Force = 0.5266293E-01[ 0.360E-01, 0.693E-01]  d Energy = 0.5269826E-01-0.353E-04
 d Force = 0.1324123E+00[ 0.969E-01, 0.168E+00]  d Ewald  = 0.1324211E+00-0.879E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.302031  see above
  kinetic energy EKIN   =         9.327278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.79 K)
  nose potential ES     =        -9.391402
  nose kinetic   EPS    =         0.030224
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335932 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3807: real time    0.5587
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        803.79        797.38

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0188: real time    6.3933


--------------------------------------- Iteration   1135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5688: real time    1.5691
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7853

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5601742E-01  (-0.7854407E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0643793 magnetization 

  free energy =  -0.461358048331E+03  energy without entropy=  -0.461114946867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0572: real time    1.0574
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6904728E-05  (-0.6867274E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0643532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.6336

  free energy =  -0.461358055235E+03  energy without entropy=  -0.461114948071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9500: real time    0.9502
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0728: real time    1.0920

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4823778E-07  (-0.1266531E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0643532 magnetization 

  free energy =  -0.461358055284E+03  energy without entropy=  -0.461114952549E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.86128  -628.51338  -628.23732    -1.03276     0.85582    -0.57611
  Hartree     6.47327     4.19688     4.03351    -0.07523    -0.01964    -0.15500
  E(xc)    -439.66852  -439.74149  -439.64576    -0.01204    -0.01122     0.00011
  Local      18.79777    23.61770    24.04739    -0.15801     0.12102     0.23198
  n-local   377.46092   377.46092   377.46092     0.00000     0.00000     0.00000
  augment    17.17368    17.17368    17.17368     0.00000     0.00000     0.00000
  Kinetic   621.02918   624.22170   620.38654     0.21394     0.45091     0.03069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.49352    10.50451     7.30746    -1.06410     1.39690    -0.46833
  in kB       2.98096     3.29841     2.29454    -0.33413     0.43862    -0.14706
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.83 kB
  Total+kin.     4.798       5.426       4.264      -0.161       0.236      -0.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35805528 eV

  energy  without entropy=     -461.11495255  energy(sigma->0) =     -461.23650392
 
 d Force = 0.5605642E-01[ 0.390E-01, 0.731E-01]  d Energy = 0.5602433E-01 0.321E-04
 d Force = 0.1446880E+00[ 0.108E+00, 0.181E+00]  d Ewald  = 0.1446987E+00-0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.358055  see above
  kinetic energy EKIN   =         9.503237
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.26 K)
  nose potential ES     =        -9.515486
  nose kinetic   EPS    =         0.033294
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337010 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3740: real time    0.5373
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        804.10        797.19

    ORTHCH:  cpu time    0.1005: real time    0.1005
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0478: real time    6.3992


--------------------------------------- Iteration   1136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5265: real time    1.5267
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7024: real time    1.7404

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.5843381E-01  (-0.8089942E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0641311 magnetization 

  free energy =  -0.461416489046E+03  energy without entropy=  -0.461172449743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1084
    SETDIJ:  cpu time    0.0264: real time    0.0285
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2738

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7514015E-05  (-0.7505637E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0640987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  0.6593

  free energy =  -0.461416496560E+03  energy without entropy=  -0.461172465166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1031
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9194: real time    0.9196
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0425: real time    1.0520

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7703784E-07  (-0.1310538E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0640987 magnetization 

  free energy =  -0.461416496637E+03  energy without entropy=  -0.461172459040E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.02764  -628.46145  -628.27779    -1.08568     0.81911    -0.55361
  Hartree     6.40993     4.18660     4.01137    -0.11647    -0.03526    -0.15738
  E(xc)    -439.65481  -439.72621  -439.62872    -0.01014    -0.01182    -0.00013
  Local      18.93786    23.68145    24.10652    -0.01395     0.13640     0.23503
  n-local   377.42401   377.42401   377.42401     0.00000     0.00000     0.00000
  augment    17.17169    17.17169    17.17169     0.00000     0.00000     0.00000
  Kinetic   621.05336   624.15758   620.29365     0.16741     0.46627     0.02787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40293    10.52219     7.18924    -1.05883     1.37472    -0.44823
  in kB       2.95251     3.30396     2.25742    -0.33247     0.43166    -0.14074
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.85 kB
  Total+kin.     4.801       5.479       4.261      -0.161       0.229      -0.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41649664 eV

  energy  without entropy=     -461.17245904  energy(sigma->0) =     -461.29447784
 
 d Force = 0.5843628E-01[ 0.410E-01, 0.759E-01]  d Energy = 0.5844135E-01-0.507E-05
 d Force = 0.1548827E+00[ 0.118E+00, 0.192E+00]  d Ewald  = 0.1548951E+00-0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.416497  see above
  kinetic energy EKIN   =         9.687556
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.99 K)
  nose potential ES     =        -9.643334
  nose kinetic   EPS    =         0.034095
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338180 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5474
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        803.55        796.17

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9895: real time    6.3304


--------------------------------------- Iteration   1137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5364: real time    1.5367
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7119: real time    1.7486

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.5975098E-01  (-0.7711622E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0638500 magnetization 

  free energy =  -0.461476247545E+03  energy without entropy=  -0.461231107787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1104
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0496: real time    1.0498
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2538

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5322198E-05  (-0.5254735E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0638207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5998
  0.5998

  free energy =  -0.461476252867E+03  energy without entropy=  -0.461231108403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8980: real time    0.8982
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0135: real time    1.0496

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.7128619E-08  (-0.1103358E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0638207 magnetization 

  free energy =  -0.461476252860E+03  energy without entropy=  -0.461231113028E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.20318  -628.40472  -628.32172    -1.13561     0.79107    -0.53096
  Hartree     6.33978     4.17725     3.98870    -0.15913    -0.04755    -0.16008
  E(xc)    -439.63924  -439.71020  -439.61057    -0.00835    -0.01243    -0.00055
  Local      19.09655    23.74091    24.16891     0.13305     0.13985     0.23698
  n-local   377.37898   377.37898   377.37898     0.00000     0.00000     0.00000
  augment    17.16952    17.16952    17.16952     0.00000     0.00000     0.00000
  Kinetic   621.07302   624.08495   620.20498     0.12317     0.48035     0.02928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.30394    10.52520     7.06731    -1.04687     1.35130    -0.42533
  in kB       2.92143     3.30491     2.21913    -0.32872     0.42431    -0.13355
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.86 kB
  Total+kin.     4.803       5.528       4.259      -0.159       0.222      -0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47625286 eV

  energy  without entropy=     -461.23111303  energy(sigma->0) =     -461.35368294
 
 d Force = 0.5971464E-01[ 0.418E-01, 0.776E-01]  d Energy = 0.5975622E-01-0.416E-04
 d Force = 0.1627314E+00[ 0.125E+00, 0.201E+00]  d Ewald  = 0.1627457E+00-0.143E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2183


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.476253  see above
  kinetic energy EKIN   =         9.874778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.80 K)
  nose potential ES     =        -9.770398
  nose kinetic   EPS    =         0.032467
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339406 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5722
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        803.59        796.21

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9529: real time    6.3559


--------------------------------------- Iteration   1138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5767: real time    1.5769
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7524: real time    1.7933

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5983063E-01  (-0.7623086E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0635608 magnetization 

  free energy =  -0.461536083500E+03  energy without entropy=  -0.461289683842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0616: real time    1.0618
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2390: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6696730E-05  (-0.6668138E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0635302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711

  free energy =  -0.461536090196E+03  energy without entropy=  -0.461289696937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9277: real time    0.9279
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0537: real time    1.0722

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5039192E-07  (-0.1213704E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0635302 magnetization 

  free energy =  -0.461536090247E+03  energy without entropy=  -0.461289692048E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.38624  -628.34301  -628.36843    -1.18174     0.77154    -0.50830
  Hartree     6.26309     4.16946     3.96592    -0.20292    -0.05659    -0.16315
  E(xc)    -439.62265  -439.69417  -439.59172    -0.00668    -0.01300    -0.00109
  Local      19.27267    23.79471    24.23280     0.28157     0.13216     0.23800
  n-local   377.33107   377.33107   377.33107     0.00000     0.00000     0.00000
  augment    17.16724    17.16724    17.16724     0.00000     0.00000     0.00000
  Kinetic   621.08721   624.00460   620.12323     0.08186     0.49246     0.03463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20090    10.51841     6.94861    -1.02791     1.32657    -0.39991
  in kB       2.88908     3.30278     2.18186    -0.32276     0.41654    -0.12557
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.88 kB
  Total+kin.     4.805       5.575       4.257      -0.156       0.216      -0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53609025 eV

  energy  without entropy=     -461.28969205  energy(sigma->0) =     -461.41289115
 
 d Force = 0.5981400E-01[ 0.414E-01, 0.782E-01]  d Energy = 0.5983739E-01-0.234E-04
 d Force = 0.1680353E+00[ 0.129E+00, 0.207E+00]  d Ewald  = 0.1680509E+00-0.157E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.536090  see above
  kinetic energy EKIN   =        10.058961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.53 K)
  nose potential ES     =        -9.892059
  nose kinetic   EPS    =         0.028590
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340598 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5939
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.52        796.68

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.0298: real time    6.4568


--------------------------------------- Iteration   1139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1251
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5898: real time    1.5900
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7650: real time    1.8107

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5874023E-01  (-0.7888813E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0632587 magnetization 

  free energy =  -0.461594830431E+03  energy without entropy=  -0.461347046079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0735: real time    1.0739
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8536500E-05  (-0.8492084E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0632280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5774
  0.5774

  free energy =  -0.461594838968E+03  energy without entropy=  -0.461347050362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1131
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9505: real time    0.9508
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0760: real time    1.0936

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6545815E-07  (-0.1532212E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0632280 magnetization 

  free energy =  -0.461594839033E+03  energy without entropy=  -0.461347053770E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0693: real time    0.0693
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.57506  -628.27622  -628.41708    -1.22322     0.76027    -0.48584
  Hartree     6.18110     4.16285     3.94361    -0.24736    -0.06258    -0.16643
  E(xc)    -439.60581  -439.67855  -439.57300    -0.00510    -0.01355    -0.00171
  Local      19.46378    23.84264    24.29637     0.42989     0.11439     0.23807
  n-local   377.28593   377.28593   377.28593     0.00000     0.00000     0.00000
  augment    17.16485    17.16485    17.16485     0.00000     0.00000     0.00000
  Kinetic   621.09601   623.91731   620.05048     0.04402     0.50187     0.04361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.09930    10.50732     6.83968    -1.00178     1.30040    -0.37232
  in kB       2.85718     3.29929     2.14765    -0.31456     0.40832    -0.11691
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.89 kB
  Total+kin.     4.805       5.618       4.258      -0.151       0.210      -0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59483903 eV

  energy  without entropy=     -461.34705377  energy(sigma->0) =     -461.47094640
 
 d Force = 0.5873626E-01[ 0.400E-01, 0.775E-01]  d Energy = 0.5874879E-01-0.125E-04
 d Force = 0.1706546E+00[ 0.131E+00, 0.211E+00]  d Ewald  = 0.1706716E+00-0.170E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2187


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.594839  see above
  kinetic energy EKIN   =        10.233916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.96 K)
  nose potential ES     =       -10.003772
  nose kinetic   EPS    =         0.022971
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341725 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5589
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        803.24        796.76

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1024: real time    6.4806


--------------------------------------- Iteration   1140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4823: real time    1.4825
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6583: real time    1.6959

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.5640056E-01  (-0.7321980E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0629511 magnetization 

  free energy =  -0.461651239529E+03  energy without entropy=  -0.461401959506E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1095
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0606: real time    1.0609
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3793466E-05  (-0.3766671E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0629226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  0.7825

  free energy =  -0.461651243322E+03  energy without entropy=  -0.461401967637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1103
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8515: real time    0.8517
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9776: real time    0.9890

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1062926E-07  (-0.7097544E-07)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0629226 magnetization 

  free energy =  -0.461651243333E+03  energy without entropy=  -0.461401963257E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.76783  -628.20438  -628.46670    -1.25925     0.75694    -0.46382
  Hartree     6.09415     4.15817     3.92226    -0.29203    -0.06562    -0.16981
  E(xc)    -439.58933  -439.66334  -439.55553    -0.00355    -0.01413    -0.00238
  Local      19.66842    23.88323    24.35779     0.57629     0.08759     0.23732
  n-local   377.23888   377.23888   377.23888     0.00000     0.00000     0.00000
  augment    17.16244    17.16244    17.16244     0.00000     0.00000     0.00000
  Kinetic   621.09871   623.82395   619.98931     0.01039     0.50791     0.05567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99396    10.48745     6.73696    -0.96815     1.27270    -0.34302
  in kB       2.82410     3.29305     2.11540    -0.30400     0.39963    -0.10771
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.91 kB
  Total+kin.     4.803       5.655       4.257      -0.146       0.204      -0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65124333 eV

  energy  without entropy=     -461.40196326  energy(sigma->0) =     -461.52660329
 
 d Force = 0.5640405E-01[ 0.371E-01, 0.757E-01]  d Energy = 0.5640430E-01-0.248E-06
 d Force = 0.1705426E+00[ 0.130E+00, 0.211E+00]  d Ewald  = 0.1705600E+00-0.175E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2237


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.651243  see above
  kinetic energy EKIN   =        10.393321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.91 K)
  nose potential ES     =       -10.101224
  nose kinetic   EPS    =         0.016399
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342747 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3760: real time    0.5719
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        802.97        797.19

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.8644: real time    6.2539


--------------------------------------- Iteration   1141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5038: real time    1.5042
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6796: real time    1.7170

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.5289028E-01  (-0.8106650E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0626498 magnetization 

  free energy =  -0.461704133603E+03  energy without entropy=  -0.461453282873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0571: real time    1.0576
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2460: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5385362E-05  (-0.5317799E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0626229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5739
  0.5739

  free energy =  -0.461704138989E+03  energy without entropy=  -0.461453283017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8955: real time    0.8957
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0181: real time    1.0347

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1034869E-07  (-0.1144492E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0626229 magnetization 

  free energy =  -0.461704138978E+03  energy without entropy=  -0.461453286814E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.96274  -628.12768  -628.51623    -1.28902     0.76114    -0.44249
  Hartree     6.00358     4.15466     3.90281    -0.33652    -0.06585    -0.17331
  E(xc)    -439.57360  -439.64832  -439.54045    -0.00202    -0.01476    -0.00305
  Local      19.88387    23.91681    24.41481     0.71906     0.05298     0.23606
  n-local   377.19572   377.19572   377.19572     0.00000     0.00000     0.00000
  augment    17.16007    17.16007    17.16007     0.00000     0.00000     0.00000
  Kinetic   621.09570   623.72505   619.94185    -0.01844     0.50994     0.07029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89110    10.46481     6.64709    -0.92694     1.24344    -0.31249
  in kB       2.79180     3.28594     2.08718    -0.29106     0.39044    -0.09812
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.91 kB
  Total+kin.     4.797       5.687       4.257      -0.139       0.199      -0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.70413898 eV

  energy  without entropy=     -461.45328681  energy(sigma->0) =     -461.57871290
 
 d Force = 0.5286286E-01[ 0.332E-01, 0.725E-01]  d Energy = 0.5289565E-01-0.328E-04
 d Force = 0.1677192E+00[ 0.126E+00, 0.209E+00]  d Ewald  = 0.1677377E+00-0.185E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2066


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.704139  see above
  kinetic energy EKIN   =        10.531101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.20 K)
  nose potential ES     =       -10.180481
  nose kinetic   EPS    =         0.009847
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343671 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3730: real time    0.5417
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        803.05        796.45

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.9569: real time    6.3067


--------------------------------------- Iteration   1142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1187
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5496: real time    1.5498
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7255: real time    1.7635

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.4833161E-01  (-0.8015415E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0623575 magnetization 

  free energy =  -0.461752470601E+03  energy without entropy=  -0.461499999589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5761512E-05  (-0.5748561E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0623311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158

  free energy =  -0.461752476363E+03  energy without entropy=  -0.461500005478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9050: real time    0.9052
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0303: real time    1.0462

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3483683E-07  (-0.9868256E-07)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0623311 magnetization 

  free energy =  -0.461752476397E+03  energy without entropy=  -0.461500004344E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0600
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3335: real time    0.3336
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.15800  -628.04645  -628.56453    -1.31174     0.77235    -0.42212
  Hartree     5.90999     4.15326     3.88546    -0.38040    -0.06363    -0.17700
  E(xc)    -439.55895  -439.63332  -439.52863    -0.00059    -0.01543    -0.00369
  Local      20.10823    23.94196    24.46593     0.85649     0.01212     0.23466
  n-local   377.15427   377.15427   377.15427     0.00000     0.00000     0.00000
  augment    17.15776    17.15776    17.15776     0.00000     0.00000     0.00000
  Kinetic   621.08639   623.62157   619.91034    -0.04169     0.50748     0.08666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78819    10.43756     6.56910    -0.87794     1.21290    -0.28150
  in kB       2.75949     3.27739     2.06269    -0.27567     0.38085    -0.08839
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.92 kB
  Total+kin.     4.788       5.712       4.256      -0.131       0.194      -0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75247640 eV

  energy  without entropy=     -461.50000434  energy(sigma->0) =     -461.62624037
 
 d Force = 0.4828967E-01[ 0.283E-01, 0.683E-01]  d Energy = 0.4833742E-01-0.477E-04
 d Force = 0.1623148E+00[ 0.120E+00, 0.205E+00]  d Ewald  = 0.1623335E+00-0.187E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.752476  see above
  kinetic energy EKIN   =        10.641824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.64 K)
  nose potential ES     =       -10.238146
  nose kinetic   EPS    =         0.004351
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344447 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.5356
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        801.72        796.48

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time    5.9800: real time    6.3465


--------------------------------------- Iteration   1143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5820: real time    1.5822
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7585: real time    1.7982

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4274958E-01  (-0.8532035E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0620773 magnetization 

  free energy =  -0.461795225939E+03  energy without entropy=  -0.461541122690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2643

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7089327E-05  (-0.7037106E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0620607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  0.6763

  free energy =  -0.461795233029E+03  energy without entropy=  -0.461541123340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9067: real time    0.9069
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0297: real time    1.0463

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8371899E-08  (-0.1303634E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0620607 magnetization 

  free energy =  -0.461795233037E+03  energy without entropy=  -0.461541127621E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.35187  -627.96119  -628.61049    -1.32673     0.79000    -0.40301
  Hartree     5.81456     4.15312     3.87098    -0.42318    -0.05913    -0.18072
  E(xc)    -439.54558  -439.61836  -439.52022     0.00063    -0.01604    -0.00431
  Local      20.33888    23.95955    24.50898     0.98686    -0.03359     0.23327
  n-local   377.10991   377.10991   377.10991     0.00000     0.00000     0.00000
  augment    17.15561    17.15561    17.15561     0.00000     0.00000     0.00000
  Kinetic   621.07124   623.51358   619.89702    -0.05886     0.50005     0.10402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68126    10.40073     6.50030    -0.82128     1.18128    -0.25074
  in kB       2.72591     3.26583     2.04109    -0.25788     0.37092    -0.07873
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.92 kB
  Total+kin.     4.771       5.726       4.251      -0.122       0.189      -0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79523304 eV

  energy  without entropy=     -461.54112762  energy(sigma->0) =     -461.66818033
 
 d Force = 0.4275382E-01[ 0.225E-01, 0.630E-01]  d Energy = 0.4275664E-01-0.282E-05
 d Force = 0.1545407E+00[ 0.111E+00, 0.198E+00]  d Ewald  = 0.1545596E+00-0.189E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2204


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.795233  see above
  kinetic energy EKIN   =        10.720881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.09 K)
  nose potential ES     =       -10.271490
  nose kinetic   EPS    =         0.000858
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344983 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5562
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        801.56        796.45

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0244: real time    6.4041


--------------------------------------- Iteration   1144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5405: real time    1.5407
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7161: real time    1.7540

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3650682E-01  (-0.9874864E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0618252 magnetization 

  free energy =  -0.461831739850E+03  energy without entropy=  -0.461576021151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1090170E-04  (-0.1088367E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0618074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.461831750752E+03  energy without entropy=  -0.461576031402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0290: real time    1.0292
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1565: real time    1.1736

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9905943E-07  (-0.1636188E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0618074 magnetization 

  free energy =  -0.461831750851E+03  energy without entropy=  -0.461576031279E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.54277  -627.87255  -628.65295    -1.33333     0.81342    -0.38544
  Hartree     5.71764     4.15515     3.85965    -0.46442    -0.05277    -0.18447
  E(xc)    -439.53366  -439.60388  -439.51471     0.00154    -0.01654    -0.00489
  Local      20.57420    23.96871    24.54235     1.10847    -0.08246     0.23228
  n-local   377.07466   377.07466   377.07466     0.00000     0.00000     0.00000
  augment    17.15358    17.15358    17.15358     0.00000     0.00000     0.00000
  Kinetic   621.04957   623.40172   619.90371    -0.06932     0.48748     0.12151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58172    10.36590     6.45479    -0.75707     1.14915    -0.22101
  in kB       2.69466     3.25489     2.02680    -0.23772     0.36083    -0.06940
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.91 kB
  Total+kin.     4.751       5.733       4.247      -0.111       0.185      -0.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83175085 eV

  energy  without entropy=     -461.57603128  energy(sigma->0) =     -461.70389107
 
 d Force = 0.3650623E-01[ 0.161E-01, 0.569E-01]  d Energy = 0.3651781E-01-0.116E-04
 d Force = 0.1447031E+00[ 0.101E+00, 0.188E+00]  d Ewald  = 0.1447215E+00-0.184E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2156


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.831751  see above
  kinetic energy EKIN   =        10.764910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.46 K)
  nose potential ES     =       -10.278562
  nose kinetic   EPS    =         0.000092
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345310 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6054
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        802.03        796.09

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1060: real time    6.5320


--------------------------------------- Iteration   1145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1238
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5148: real time    1.5150
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6904: real time    1.7348

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.2970078E-01  (-0.8779621E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615807 magnetization 

  free energy =  -0.461861451534E+03  energy without entropy=  -0.461604175211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1236
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0600: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2774

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6219571E-05  (-0.6181679E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6665
  0.6665

  free energy =  -0.461861457753E+03  energy without entropy=  -0.461604176824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1185
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9123: real time    0.9125
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0406: real time    1.0593

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.1803710E-07  (-0.1237419E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615727 magnetization 

  free energy =  -0.461861457771E+03  energy without entropy=  -0.461604179063E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.72927  -627.78138  -628.69082    -1.33102     0.84192    -0.36970
  Hartree     5.62064     4.15828     3.85215    -0.50369    -0.04499    -0.18822
  E(xc)    -439.52324  -439.59046  -439.51098     0.00206    -0.01684    -0.00541
  Local      20.81138    23.97106    24.56412     1.21986    -0.13271     0.23200
  n-local   377.04435   377.04435   377.04435     0.00000     0.00000     0.00000
  augment    17.15171    17.15171    17.15171     0.00000     0.00000     0.00000
  Kinetic   621.02214   623.28569   619.93189    -0.07268     0.46957     0.13826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48622    10.32776     6.43094    -0.68547     1.11695    -0.19308
  in kB       2.66467     3.24291     2.01931    -0.21524     0.35072    -0.06063
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.90 kB
  Total+kin.     4.726       5.730       4.243      -0.098       0.181      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86145777 eV

  energy  without entropy=     -461.60417906  energy(sigma->0) =     -461.73281842
 
 d Force = 0.2967366E-01[ 0.904E-02, 0.503E-01]  d Energy = 0.2970692E-01-0.333E-04
 d Force = 0.1331897E+00[ 0.892E-01, 0.177E+00]  d Ewald  = 0.1332075E+00-0.178E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.861458  see above
  kinetic energy EKIN   =        10.771870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.68 K)
  nose potential ES     =       -10.258277
  nose kinetic   EPS    =         0.002437
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345428 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3747: real time    0.6297
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        802.42        795.62

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9742: real time    6.4348


--------------------------------------- Iteration   1146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5570: real time    1.5575
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7329: real time    1.7731

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2250903E-01  (-0.9570835E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613737 magnetization 

  free energy =  -0.461883966783E+03  energy without entropy=  -0.461625217487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1221
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0698: real time    1.0701
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2651: real time    1.2871

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6808597E-05  (-0.6779197E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6761
  0.6761

  free energy =  -0.461883973591E+03  energy without entropy=  -0.461625224504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1097: real time    0.1310
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9153: real time    0.9157
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0531: real time    1.0758

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2236720E-07  (-0.1176225E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613690 magnetization 

  free energy =  -0.461883973614E+03  energy without entropy=  -0.461625223436E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2964
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.91013  -627.68867  -628.72314    -1.31935     0.87472    -0.35604
  Hartree     5.52378     4.16325     3.84830    -0.54062    -0.03610    -0.19208
  E(xc)    -439.51421  -439.57870  -439.50770     0.00219    -0.01693    -0.00584
  Local      21.04908    23.96631    24.57356     1.31964    -0.18279     0.23283
  n-local   377.01839   377.01839   377.01839     0.00000     0.00000     0.00000
  augment    17.15011    17.15011    17.15011     0.00000     0.00000     0.00000
  Kinetic   620.98899   623.16607   619.98228    -0.06863     0.44642     0.15350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39451    10.28526     6.43031    -0.60677     1.08532    -0.16764
  in kB       2.63587     3.22957     2.01911    -0.19053     0.34079    -0.05264
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.88 kB
  Total+kin.     4.694       5.716       4.238      -0.084       0.177      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.88397361 eV

  energy  without entropy=     -461.62522344  energy(sigma->0) =     -461.75459852
 
 d Force = 0.2248731E-01[ 0.188E-02, 0.431E-01]  d Energy = 0.2251584E-01-0.285E-04
 d Force = 0.1204401E+00[ 0.763E-01, 0.165E+00]  d Ewald  = 0.1204569E+00-0.168E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2172


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.883974  see above
  kinetic energy EKIN   =        10.741259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.73 K)
  nose potential ES     =       -10.210463
  nose kinetic   EPS    =         0.007872
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345306 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3746: real time    0.5678
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        801.80        796.52

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0419: real time    6.4381


--------------------------------------- Iteration   1147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5660: real time    1.5663
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7418: real time    1.7811

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1527069E-01  (-0.9877677E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611976 magnetization 

  free energy =  -0.461899244279E+03  energy without entropy=  -0.461639143236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0576: real time    1.0578
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5965608E-05  (-0.5950977E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  0.7783

  free energy =  -0.461899250245E+03  energy without entropy=  -0.461639144915E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9064: real time    0.9067
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0300: real time    1.0524

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1534954E-07  (-0.9883766E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611956 magnetization 

  free energy =  -0.461899250260E+03  energy without entropy=  -0.461639147328E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2154: real time    0.2155
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.08433  -627.59552  -628.74903    -1.29799     0.91103    -0.34468
  Hartree     5.42846     4.16892     3.84898    -0.57487    -0.02649    -0.19584
  E(xc)    -439.50644  -439.56899  -439.50385     0.00193    -0.01681    -0.00614
  Local      21.28474    23.95639    24.56902     1.40670    -0.23109     0.23482
  n-local   377.00067   377.00067   377.00067     0.00000     0.00000     0.00000
  augment    17.14874    17.14874    17.14874     0.00000     0.00000     0.00000
  Kinetic   620.95065   623.04330   620.05498    -0.05697     0.41817     0.16637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31100    10.24202     6.45802    -0.52120     1.05481    -0.14547
  in kB       2.60965     3.21599     2.02782    -0.16366     0.33121    -0.04568
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.86 kB
  Total+kin.     4.658       5.692       4.236      -0.068       0.174      -0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89925026 eV

  energy  without entropy=     -461.63914733  energy(sigma->0) =     -461.76919879
 
 d Force = 0.1525319E-01[-0.534E-02, 0.358E-01]  d Energy = 0.1527665E-01-0.235E-04
 d Force = 0.1069213E+00[ 0.628E-01, 0.151E+00]  d Ewald  = 0.1069369E+00-0.156E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.899250  see above
  kinetic energy EKIN   =        10.674217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.64 K)
  nose potential ES     =       -10.135875
  nose kinetic   EPS    =         0.015960
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344949 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5656
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        801.68        796.76

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0159: real time    6.3946


--------------------------------------- Iteration   1148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5039: real time    1.5041
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6795: real time    1.7208

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.8225407E-02  (-0.1029285E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0610442 magnetization 

  free energy =  -0.461907475652E+03  energy without entropy=  -0.461646163975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1157
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0921: real time    1.0925
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2769: real time    1.3014

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3671125E-05  (-0.3651974E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0610477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  0.7252

  free energy =  -0.461907479323E+03  energy without entropy=  -0.461646168012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1093
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8620: real time    0.8623
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9853: real time    1.0004

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2337083E-07  (-0.7651665E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0610477 magnetization 

  free energy =  -0.461907479300E+03  energy without entropy=  -0.461646167279E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2264: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.25104  -627.50316  -628.76781    -1.26676     0.95004    -0.33581
  Hartree     5.33436     4.17606     3.85365    -0.60609    -0.01650    -0.19960
  E(xc)    -439.49979  -439.56128  -439.49892     0.00131    -0.01654    -0.00628
  Local      21.51784    23.94113    24.55085     1.48014    -0.27620     0.23836
  n-local   376.98339   376.98339   376.98339     0.00000     0.00000     0.00000
  augment    17.14757    17.14757    17.14757     0.00000     0.00000     0.00000
  Kinetic   620.90695   622.91847   620.14893    -0.03789     0.38531     0.17636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22779    10.19069     6.50616    -0.42930     1.02610    -0.12697
  in kB       2.58352     3.19987     2.04293    -0.13480     0.32219    -0.03987
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.84 kB
  Total+kin.     4.615       5.658       4.232      -0.051       0.171      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90747930 eV

  energy  without entropy=     -461.64616728  energy(sigma->0) =     -461.77682329
 
 d Force = 0.8193261E-02[-0.122E-01, 0.286E-01]  d Energy = 0.8229040E-02-0.358E-04
 d Force = 0.9312583E-01[ 0.492E-01, 0.137E+00]  d Ewald  = 0.9313975E-01-0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.907479  see above
  kinetic energy EKIN   =        10.573355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.51 K)
  nose potential ES     =       -10.036167
  nose kinetic   EPS    =         0.025900
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344391 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5470
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        801.76        796.29

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.9243: real time    6.2798


--------------------------------------- Iteration   1149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4961: real time    1.4977
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6727: real time    1.7121

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1527900E-02  (-0.1126469E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0609191 magnetization 

  free energy =  -0.461909007223E+03  energy without entropy=  -0.461646649730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0589: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4444587E-05  (-0.4409015E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0609274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.461909011668E+03  energy without entropy=  -0.461646650241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1126
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8446: real time    0.8449
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9696: real time    0.9864

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1129547E-07  (-0.8940765E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0609274 magnetization 

  free energy =  -0.461909011656E+03  energy without entropy=  -0.461646652922E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.40969  -627.41288  -628.77900    -1.22560     0.99093    -0.32955
  Hartree     5.24270     4.18329     3.86283    -0.63405    -0.00656    -0.20332
  E(xc)    -439.49413  -439.55513  -439.49308     0.00039    -0.01612    -0.00626
  Local      21.74631    23.92273    24.51862     1.53939    -0.31674     0.24362
  n-local   376.96749   376.96749   376.96749     0.00000     0.00000     0.00000
  augment    17.14663    17.14663    17.14663     0.00000     0.00000     0.00000
  Kinetic   620.85873   622.79214   620.26245    -0.01166     0.34811     0.18297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.14656    10.13278     6.57446    -0.33153     0.99962    -0.11254
  in kB       2.55802     3.18169     2.06438    -0.10410     0.31388    -0.03534
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.80 kB
  Total+kin.     4.567       5.613       4.230      -0.031       0.169      -0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90901166 eV

  energy  without entropy=     -461.64665292  energy(sigma->0) =     -461.77783229
 
 d Force = 0.1556009E-02[-0.187E-01, 0.218E-01]  d Energy = 0.1532357E-02 0.237E-04
 d Force = 0.7953551E-01[ 0.359E-01, 0.123E+00]  d Ewald  = 0.7954791E-01-0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.909012  see above
  kinetic energy EKIN   =        10.442622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.45 K)
  nose potential ES     =        -9.913824
  nose kinetic   EPS    =         0.036631
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343583 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5530
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        801.56        796.72

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    5.8667: real time    6.2482


--------------------------------------- Iteration   1150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1163
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5845: real time    1.5849
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7610: real time    1.7978

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4477128E-02  (-0.1273777E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0608123 magnetization 

  free energy =  -0.461904534540E+03  energy without entropy=  -0.461641304329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0475: real time    1.0478
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2565

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8184723E-05  (-0.8181921E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0608213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.461904542725E+03  energy without entropy=  -0.461641313010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9619: real time    0.9621
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0863: real time    1.1072

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3817968E-07  (-0.1406654E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0608213 magnetization 

  free energy =  -0.461904542763E+03  energy without entropy=  -0.461641312938E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.55987  -627.32601  -628.78228    -1.17458     1.03290    -0.32596
  Hartree     5.15324     4.19118     3.87605    -0.65861     0.00296    -0.20698
  E(xc)    -439.48931  -439.54989  -439.48699    -0.00075    -0.01551    -0.00610
  Local      21.96984    23.90122    24.47334     1.58413    -0.35154     0.25074
  n-local   376.95920   376.95920   376.95920     0.00000     0.00000     0.00000
  augment    17.14579    17.14579    17.14579     0.00000     0.00000     0.00000
  Kinetic   620.80584   622.66593   620.39313     0.02124     0.30730     0.18591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07324    10.07592     6.66675    -0.22857     0.97611    -0.10239
  in kB       2.53499     3.16383     2.09336    -0.07177     0.30650    -0.03215
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.77 kB
  Total+kin.     4.517       5.562       4.229      -0.009       0.167      -0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90454276 eV

  energy  without entropy=     -461.64131294  energy(sigma->0) =     -461.77292785
 
 d Force =-0.4504660E-02[-0.245E-01, 0.155E-01]  d Energy =-0.4468893E-02-0.358E-04
 d Force = 0.6659260E-01[ 0.235E-01, 0.110E+00]  d Ewald  = 0.6660328E-01-0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.904543  see above
  kinetic energy EKIN   =        10.286970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.61 K)
  nose potential ES     =        -9.772072
  nose kinetic   EPS    =         0.046969
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342675 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5739
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        801.84        797.34

    ORTHCH:  cpu time    0.1024: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0665: real time    6.4553


--------------------------------------- Iteration   1151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5154: real time    1.5159
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6904: real time    1.7325

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.9841598E-02  (-0.1216637E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0607224 magnetization 

  free energy =  -0.461894701127E+03  energy without entropy=  -0.461630780835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0586: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4972695E-05  (-0.4948213E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0607379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.461894706100E+03  energy without entropy=  -0.461630784136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8947: real time    0.8951
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0167: real time    1.0371

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.9265477E-08  (-0.9252754E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0607379 magnetization 

  free energy =  -0.461894706090E+03  energy without entropy=  -0.461630786441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.70141  -627.24390  -628.77756    -1.11392     1.07518    -0.32504
  Hartree     5.06673     4.19864     3.89363    -0.67964     0.01166    -0.21057
  E(xc)    -439.48517  -439.54488  -439.48157    -0.00206    -0.01468    -0.00582
  Local      22.18712    23.87852    24.41546     1.61426    -0.37959     0.25984
  n-local   376.96168   376.96168   376.96168     0.00000     0.00000     0.00000
  augment    17.14514    17.14514    17.14514     0.00000     0.00000     0.00000
  Kinetic   620.74919   622.54098   620.53810     0.06021     0.26339     0.18494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01179    10.02469     6.78338    -0.12116     0.95596    -0.09666
  in kB       2.51570     3.14775     2.12998    -0.03804     0.30017    -0.03035
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.73 kB
  Total+kin.     4.465       5.506       4.232       0.015       0.166      -0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89470609 eV

  energy  without entropy=     -461.63078644  energy(sigma->0) =     -461.76274627
 
 d Force =-0.9845411E-02[-0.295E-01, 0.983E-02]  d Energy =-0.9836673E-02-0.874E-05
 d Force = 0.5470064E-01[ 0.122E-01, 0.972E-01]  d Ewald  = 0.5470931E-01-0.866E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.894706  see above
  kinetic energy EKIN   =        10.112079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.18 K)
  nose potential ES     =        -9.614748
  nose kinetic   EPS    =         0.055761
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341614 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5617
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.30        797.46

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9408: real time    6.3177


--------------------------------------- Iteration   1152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4390: real time    1.4392
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6143: real time    1.6520

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1437203E-01  (-0.1112876E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0606595 magnetization 

  free energy =  -0.461880334072E+03  energy without entropy=  -0.461615897676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1069: real time    0.1970
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0604: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.3517

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3919293E-05  (-0.3888647E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0606832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158

  free energy =  -0.461880337992E+03  energy without entropy=  -0.461615905659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9075: real time    0.9077
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0317: real time    1.0519

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1933176E-07  (-0.8140850E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0606832 magnetization 

  free energy =  -0.461880337972E+03  energy without entropy=  -0.461615903865E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.83429  -627.16787  -628.76491    -1.04395     1.11702    -0.32672
  Hartree     4.98291     4.20597     3.91476    -0.69703     0.01935    -0.21416
  E(xc)    -439.48159  -439.53966  -439.47772    -0.00355    -0.01361    -0.00547
  Local      22.39806    23.85514    24.34679     1.62987    -0.40031     0.27114
  n-local   376.96024   376.96024   376.96024     0.00000     0.00000     0.00000
  augment    17.14472    17.14472    17.14472     0.00000     0.00000     0.00000
  Kinetic   620.68917   622.41887   620.69419     0.10442     0.21719     0.18002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94772     9.96592     6.90656    -0.01025     0.93964    -0.09519
  in kB       2.49558     3.12929     2.16866    -0.00322     0.29505    -0.02989
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.70 kB
  Total+kin.     4.410       5.444       4.235       0.040       0.165      -0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.88033797 eV

  energy  without entropy=     -461.61590387  energy(sigma->0) =     -461.74812092
 
 d Force =-0.1439515E-01[-0.338E-01, 0.499E-02]  d Energy =-0.1436812E-01-0.270E-04
 d Force = 0.4419434E-01[ 0.236E-02, 0.860E-01]  d Ewald  = 0.4420139E-01-0.705E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.880338  see above
  kinetic energy EKIN   =         9.923992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.33 K)
  nose potential ES     =        -9.446166
  nose kinetic   EPS    =         0.062031
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340482 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5560
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        801.60        798.87

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9003: real time    6.3648


--------------------------------------- Iteration   1153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5945: real time    1.5948
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7700: real time    1.8156

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1793899E-01  (-0.1063773E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606419 magnetization 

  free energy =  -0.461862399001E+03  energy without entropy=  -0.461597613937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1305
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0495: real time    1.0499
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2408: real time    1.2709

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6482200E-05  (-0.6474875E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146

  free energy =  -0.461862405483E+03  energy without entropy=  -0.461597619988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9045: real time    0.9047
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0293: real time    1.0478

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1878607E-07  (-0.1114895E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606605 magnetization 

  free energy =  -0.461862405502E+03  energy without entropy=  -0.461597622234E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.95866  -627.09918  -628.74457    -0.96513     1.15777    -0.33085
  Hartree     4.90226     4.21211     3.93960    -0.71074     0.02581    -0.21762
  E(xc)    -439.47850  -439.53405  -439.47607    -0.00526    -0.01236    -0.00507
  Local      22.60194    23.83313    24.26821     1.63128    -0.41318     0.28454
  n-local   376.96633   376.96633   376.96633     0.00000     0.00000     0.00000
  augment    17.14455    17.14455    17.14455     0.00000     0.00000     0.00000
  Kinetic   620.62658   622.30056   620.85808     0.15305     0.16927     0.17117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89302     9.91195     7.04465     0.10320     0.92732    -0.09783
  in kB       2.47840     3.11235     2.21202     0.03240     0.29118    -0.03072
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.66 kB
  Total+kin.     4.356       5.380       4.240       0.067       0.165      -0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86240550 eV

  energy  without entropy=     -461.59762223  energy(sigma->0) =     -461.73001387
 
 d Force =-0.1793588E-01[-0.369E-01, 0.979E-03]  d Energy =-0.1793247E-01-0.341E-05
 d Force = 0.3532157E-01[-0.574E-02, 0.764E-01]  d Ewald  = 0.3532710E-01-0.553E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.862406  see above
  kinetic energy EKIN   =         9.729006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.28 K)
  nose potential ES     =        -9.270967
  nose kinetic   EPS    =         0.065092
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339275 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5576
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        802.03        799.49

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0371: real time    6.5192


--------------------------------------- Iteration   1154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5916: real time    1.5918
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7676: real time    1.8078

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2027670E-01  (-0.9922784E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606369 magnetization 

  free energy =  -0.461842128788E+03  energy without entropy=  -0.461577140727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1167
    SETDIJ:  cpu time    0.0259: real time    0.0274
     EDDAV:  cpu time    1.1266: real time    1.1269
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3173: real time    1.3380

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.5617430E-05  (-0.5602515E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.461842134405E+03  energy without entropy=  -0.461577152180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9077: real time    0.9081
       DOS:  cpu time    0.0022: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.0307: real time    1.0523

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2415572E-07  (-0.1081960E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606478 magnetization 

  free energy =  -0.461842134381E+03  energy without entropy=  -0.461577149775E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3330: real time    0.3334
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2282: real time    0.2295
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.07476  -627.03901  -628.71691    -0.87799     1.19680    -0.33722
  Hartree     4.82435     4.21733     3.96734    -0.72083     0.03081    -0.22104
  E(xc)    -439.47584  -439.52800  -439.47684    -0.00723    -0.01100    -0.00463
  Local      22.79906    23.81303    24.18179     1.61906    -0.41782     0.30014
  n-local   376.98159   376.98159   376.98159     0.00000     0.00000     0.00000
  augment    17.14445    17.14445    17.14445     0.00000     0.00000     0.00000
  Kinetic   620.56159   622.18722   621.02597     0.20506     0.12046     0.15855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.84895     9.86512     7.19590     0.21805     0.91925    -0.10421
  in kB       2.46457     3.09764     2.25951     0.06847     0.28864    -0.03272
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.62 kB
  Total+kin.     4.305       5.317       4.250       0.096       0.165      -0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.84213438 eV

  energy  without entropy=     -461.57714977  energy(sigma->0) =     -461.70964208
 
 d Force =-0.2029058E-01[-0.388E-01,-0.183E-02]  d Energy =-0.2027112E-01-0.195E-04
 d Force = 0.2826226E-01[-0.120E-01, 0.685E-01]  d Ewald  = 0.2826632E-01-0.405E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.842134  see above
  kinetic energy EKIN   =         9.533398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.20 K)
  nose potential ES     =        -9.093961
  nose kinetic   EPS    =         0.064628
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338070 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.5581
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        801.48        799.22

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.1089: real time    6.5024


--------------------------------------- Iteration   1155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5328: real time    1.5331
       DOS:  cpu time    0.0024: real time    0.0062
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7080: real time    1.7493

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2157093E-01  (-0.9517752E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606189 magnetization 

  free energy =  -0.461820563479E+03  energy without entropy=  -0.461555504659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1154
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.1282: real time    1.1285
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3136: real time    1.3377

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.5651245E-05  (-0.5639353E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.461820569130E+03  energy without entropy=  -0.461555508102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9850: real time    0.9852
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1135: real time    1.1287

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2194929E-07  (-0.1119046E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606435 magnetization 

  free energy =  -0.461820569152E+03  energy without entropy=  -0.461555511449E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.18296  -626.98843  -628.68242    -0.78317     1.23357    -0.34554
  Hartree     4.74965     4.22060     3.99789    -0.72726     0.03426    -0.22433
  E(xc)    -439.47342  -439.52142  -439.47987    -0.00946    -0.00961    -0.00415
  Local      22.98884    23.79696    24.08869     1.59371    -0.41420     0.31776
  n-local   376.98278   376.98278   376.98278     0.00000     0.00000     0.00000
  augment    17.14443    17.14443    17.14443     0.00000     0.00000     0.00000
  Kinetic   620.49515   622.07933   621.19447     0.25949     0.07139     0.14234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79298     9.80276     7.33449     0.33331     0.91541    -0.11391
  in kB       2.44699     3.07806     2.30303     0.10466     0.28744    -0.03577
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.59 kB
  Total+kin.     4.251       5.250       4.257       0.126       0.166      -0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.82056915 eV

  energy  without entropy=     -461.55551145  energy(sigma->0) =     -461.68804030
 
 d Force =-0.2156430E-01[-0.397E-01,-0.346E-02]  d Energy =-0.2156523E-01 0.931E-06
 d Force = 0.2311088E-01[-0.163E-01, 0.625E-01]  d Ewald  = 0.2311334E-01-0.246E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.820569  see above
  kinetic energy EKIN   =         9.342960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.28 K)
  nose potential ES     =        -8.919975
  nose kinetic   EPS    =         0.060719
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336865 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5529
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        801.80        799.30

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1269: real time    6.4868


--------------------------------------- Iteration   1156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5399: real time    1.5402
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7159: real time    1.7561

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2174447E-01  (-0.9855776E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0606240 magnetization 

  free energy =  -0.461798824659E+03  energy without entropy=  -0.461533795147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1146
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0486: real time    1.0489
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2332: real time    1.2590

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6661645E-05  (-0.6657254E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0606463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309

  free energy =  -0.461798831321E+03  energy without entropy=  -0.461533806432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1060
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8842: real time    0.8845
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0079: real time    1.0198

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1939361E-07  (-0.1029885E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0606463 magnetization 

  free energy =  -0.461798831340E+03  energy without entropy=  -0.461533804572E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3321: real time    0.3335
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.28368  -626.94838  -628.64164    -0.68136     1.26761    -0.35549
  Hartree     4.67758     4.22222     4.03054    -0.73030     0.03586    -0.22755
  E(xc)    -439.47104  -439.51431  -439.48474    -0.01188    -0.00822    -0.00357
  Local      23.17195    23.78538    23.99083     1.55614    -0.40225     0.33744
  n-local   376.99142   376.99142   376.99142     0.00000     0.00000     0.00000
  augment    17.14446    17.14446    17.14446     0.00000     0.00000     0.00000
  Kinetic   620.42767   621.97782   621.36029     0.31538     0.02299     0.12276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.74688     9.74713     7.47968     0.44798     0.91599    -0.12640
  in kB       2.43252     3.06059     2.34861     0.14067     0.28762    -0.03969
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.55 kB
  Total+kin.     4.201       5.185       4.267       0.157       0.167      -0.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79883134 eV

  energy  without entropy=     -461.53380457  energy(sigma->0) =     -461.66631796
 
 d Force =-0.2175832E-01[-0.394E-01,-0.411E-02]  d Energy =-0.2173781E-01-0.205E-04
 d Force = 0.1988712E-01[-0.187E-01, 0.585E-01]  d Ewald  = 0.1988804E-01-0.922E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2455


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.798831  see above
  kinetic energy EKIN   =         9.162985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.69 K)
  nose potential ES     =        -8.753709
  nose kinetic   EPS    =         0.053818
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335737 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6008
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6406.09 KBytes
  max/ min on nodes  :        801.91        798.87

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9404: real time    6.3983


--------------------------------------- Iteration   1157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5063: real time    1.5066
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6809: real time    1.7243

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.2084166E-01  (-0.9384281E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0606327 magnetization 

  free energy =  -0.461777989661E+03  energy without entropy=  -0.461513073678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5025199E-05  (-0.5010496E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0606505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.461777994686E+03  energy without entropy=  -0.461513077884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8968: real time    0.8971
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0449

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.7424205E-08  (-0.9374429E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0606505 magnetization 

  free energy =  -0.461777994679E+03  energy without entropy=  -0.461513080539E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3330: real time    0.3334
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.37737  -626.91967  -628.59518    -0.57334     1.29855    -0.36667
  Hartree     4.60834     4.22153     4.06521    -0.73002     0.03560    -0.23060
  E(xc)    -439.46852  -439.50690  -439.49085    -0.01441    -0.00684    -0.00284
  Local      23.34826    23.77990    23.88931     1.50706    -0.38225     0.35896
  n-local   376.99731   376.99731   376.99731     0.00000     0.00000     0.00000
  augment    17.14451    17.14451    17.14451     0.00000     0.00000     0.00000
  Kinetic   620.36004   621.88292   621.52032     0.37187    -0.02422     0.09998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.70107     9.68810     7.61914     0.56116     0.92083    -0.14117
  in kB       2.41813     3.04206     2.39240     0.17620     0.28914    -0.04433
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.52 kB
  Total+kin.     4.154       5.122       4.280       0.189       0.169      -0.168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.77799468 eV

  energy  without entropy=     -461.51308054  energy(sigma->0) =     -461.64553761
 
 d Force =-0.2084778E-01[-0.381E-01,-0.360E-02]  d Energy =-0.2083666E-01-0.111E-04
 d Force = 0.1853076E-01[-0.193E-01, 0.564E-01]  d Ewald  = 0.1853071E-01 0.484E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.777995  see above
  kinetic energy EKIN   =         8.998221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.57 K)
  nose potential ES     =        -8.599604
  nose kinetic   EPS    =         0.044693
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334685 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3807: real time    0.6193
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6406.56 KBytes
  max/ min on nodes  :        802.11        798.98

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9379: real time    6.3989


--------------------------------------- Iteration   1158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1267
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.3951: real time    1.3954
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5707: real time    1.6173

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.1894305E-01  (-0.8911347E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0606320 magnetization 

  free energy =  -0.461759051631E+03  energy without entropy=  -0.461494300740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0835: real time    1.0838
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2763: real time    1.2973

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3286806E-05  (-0.3283788E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0606487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6739
  0.6739

  free energy =  -0.461759054918E+03  energy without entropy=  -0.461494309865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1112
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8674: real time    0.8676
       DOS:  cpu time    0.0023: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    0.9932: real time    1.0135

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.1152921E-07  (-0.6494710E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0606487 magnetization 

  free energy =  -0.461759054907E+03  energy without entropy=  -0.461494306859E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.46452  -626.90297  -628.54367    -0.45989     1.32606    -0.37863
  Hartree     4.54164     4.21851     4.10123    -0.72662     0.03352    -0.23348
  E(xc)    -439.46575  -439.49963  -439.49742    -0.01699    -0.00544    -0.00194
  Local      23.51809    23.78132    23.78577     1.44738    -0.35470     0.38227
  n-local   377.00224   377.00224   377.00224     0.00000     0.00000     0.00000
  augment    17.14453    17.14453    17.14453     0.00000     0.00000     0.00000
  Kinetic   620.29267   621.79496   621.67189     0.42798    -0.06951     0.07408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65742     9.62747     7.75307     0.67185     0.92992    -0.15770
  in kB       2.40443     3.02302     2.43446     0.21096     0.29200    -0.04952
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.49 kB
  Total+kin.     4.111       5.061       4.294       0.221       0.172      -0.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75905491 eV

  energy  without entropy=     -461.49430686  energy(sigma->0) =     -461.62668088
 
 d Force =-0.1896647E-01[-0.359E-01,-0.205E-02]  d Energy =-0.1893977E-01-0.267E-04
 d Force = 0.1893196E-01[-0.183E-01, 0.561E-01]  d Ewald  = 0.1893109E-01 0.868E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2928


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.759055  see above
  kinetic energy EKIN   =         8.852688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.05 K)
  nose potential ES     =        -8.461727
  nose kinetic   EPS    =         0.034331
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333762 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5594
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.38 KBytes
  max/ min on nodes  :        802.46        798.71

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.8324: real time    6.2972


--------------------------------------- Iteration   1159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1205
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5397: real time    1.5402
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7156: real time    1.7562

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1624692E-01  (-0.9173676E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606284 magnetization 

  free energy =  -0.461742808001E+03  energy without entropy=  -0.461478259159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1108
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0603: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2351: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6127033E-05  (-0.6107625E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6779
  0.6779

  free energy =  -0.461742814128E+03  energy without entropy=  -0.461478264429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1900
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9758: real time    0.9760
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0877: real time    1.1949

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3809828E-07  (-0.1149174E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606478 magnetization 

  free energy =  -0.461742814166E+03  energy without entropy=  -0.461478267067E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.54559  -626.89877  -628.48773    -0.34186     1.34991    -0.39089
  Hartree     4.47740     4.21288     4.13840    -0.72018     0.02977    -0.23612
  E(xc)    -439.46273  -439.49312  -439.50360    -0.01961    -0.00399    -0.00085
  Local      23.68160    23.79076    23.68129     1.37783    -0.32034     0.40719
  n-local   376.99829   376.99829   376.99829     0.00000     0.00000     0.00000
  augment    17.14458    17.14458    17.14458     0.00000     0.00000     0.00000
  Kinetic   620.22661   621.71392   621.81266     0.48308    -0.11243     0.04527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.60867     9.55704     7.87241     0.77926     0.94292    -0.17541
  in kB       2.38912     3.00091     2.47193     0.24469     0.29608    -0.05508
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.46 kB
  Total+kin.     4.071       5.002       4.309       0.253       0.174      -0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.74281417 eV

  energy  without entropy=     -461.47826707  energy(sigma->0) =     -461.61054062
 
 d Force =-0.1621931E-01[-0.328E-01, 0.381E-03]  d Energy =-0.1624074E-01 0.214E-04
 d Force = 0.2092176E-01[-0.157E-01, 0.575E-01]  d Ewald  = 0.2091969E-01 0.206E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.3554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.742814  see above
  kinetic energy EKIN   =         8.729724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.23 K)
  nose potential ES     =        -8.343672
  nose kinetic   EPS    =         0.023832
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332930 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5677
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        802.70        798.67

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0295: real time    6.6696


--------------------------------------- Iteration   1160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1259
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5562: real time    1.5564
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7321: real time    1.7777

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1269153E-01  (-0.9309352E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606301 magnetization 

  free energy =  -0.461730122600E+03  energy without entropy=  -0.461465787213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0695: real time    1.0698
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6301341E-05  (-0.6293286E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370

  free energy =  -0.461730128901E+03  energy without entropy=  -0.461465798953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9290: real time    0.9293
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0430: real time    1.0692

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9125415E-08  (-0.9783059E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606384 magnetization 

  free energy =  -0.461730128911E+03  energy without entropy=  -0.461465795972E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.62104  -626.90737  -628.42794    -0.22009     1.36993    -0.40295
  Hartree     4.41552     4.20442     4.17630    -0.71095     0.02429    -0.23847
  E(xc)    -439.45962  -439.48807  -439.50856    -0.02224    -0.00249     0.00037
  Local      23.83899    23.80901    23.57708     1.29939    -0.27970     0.43355
  n-local   376.99632   376.99632   376.99632     0.00000     0.00000     0.00000
  augment    17.14456    17.14456    17.14456     0.00000     0.00000     0.00000
  Kinetic   620.16231   621.63989   621.94037     0.53642    -0.15235     0.01353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.56555     9.48727     7.98665     0.88253     0.95968    -0.19396
  in kB       2.37558     2.97900     2.50780     0.27711     0.30134    -0.06090
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.44 kB
  Total+kin.     4.037       4.948       4.327       0.286       0.178      -0.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73012891 eV

  energy  without entropy=     -461.46579597  energy(sigma->0) =     -461.59796244
 
 d Force =-0.1267608E-01[-0.290E-01, 0.363E-02]  d Energy =-0.1268526E-01 0.917E-05
 d Force = 0.2428527E-01[-0.118E-01, 0.604E-01]  d Ewald  = 0.2428253E-01 0.274E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2425


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.730129  see above
  kinetic energy EKIN   =         8.632047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.19 K)
  nose potential ES     =        -8.248473
  nose kinetic   EPS    =         0.014288
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332268 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5642
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        802.38        798.79

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0121: real time    6.4543


--------------------------------------- Iteration   1161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1235
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4049: real time    1.4051
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5808: real time    1.6239

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.8464669E-02  (-0.8574125E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606045 magnetization 

  free energy =  -0.461721664233E+03  energy without entropy=  -0.461457544020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1102
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    1.2759

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3784694E-05  (-0.3773546E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750

  free energy =  -0.461721668017E+03  energy without entropy=  -0.461457546467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0278
     EDDAV:  cpu time    0.8328: real time    0.8332
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9578: real time    0.9785

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1512399E-07  (-0.7896823E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0606131 magnetization 

  free energy =  -0.461721668002E+03  energy without entropy=  -0.461457549063E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.69128  -626.92896  -628.36487    -0.09547     1.38603    -0.41423
  Hartree     4.35574     4.19323     4.21469    -0.69908     0.01722    -0.24043
  E(xc)    -439.45662  -439.48485  -439.51172    -0.02487    -0.00097     0.00169
  Local      23.99056    23.83646    23.47405     1.21285    -0.23364     0.46108
  n-local   376.99227   376.99227   376.99227     0.00000     0.00000     0.00000
  augment    17.14443    17.14443    17.14443     0.00000     0.00000     0.00000
  Kinetic   620.10069   621.57252   622.05324     0.58754    -0.18891    -0.02098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.52429     9.41361     8.09059     0.98096     0.97973    -0.21286
  in kB       2.36262     2.95587     2.54044     0.30802     0.30763    -0.06684
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.42 kB
  Total+kin.     4.009       4.898       4.349       0.318       0.181      -0.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72166800 eV

  energy  without entropy=     -461.45754906  energy(sigma->0) =     -461.58960853
 
 d Force =-0.8463709E-02[-0.246E-01, 0.763E-02]  d Energy =-0.8460908E-02-0.280E-05
 d Force = 0.2877470E-01[-0.690E-02, 0.644E-01]  d Ewald  = 0.2877137E-01 0.333E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.3412


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.721668  see above
  kinetic energy EKIN   =         8.561743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.01 K)
  nose potential ES     =        -8.178543
  nose kinetic   EPS    =         0.006673
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331795 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5605
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        802.77        798.55

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.7754: real time    6.2833


--------------------------------------- Iteration   1162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5519: real time    1.5526
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7270: real time    1.7645

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3756354E-02  (-0.9097540E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0605666 magnetization 

  free energy =  -0.461717911663E+03  energy without entropy=  -0.461453986646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1253
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0441: real time    1.0449
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2307: real time    1.2646

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5286567E-05  (-0.5266756E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0605732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5564
  0.5564

  free energy =  -0.461717916949E+03  energy without entropy=  -0.461453998045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1128
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8604: real time    0.8607
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9813: real time    1.0019

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.9869837E-08  (-0.9334841E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0605732 magnetization 

  free energy =  -0.461717916959E+03  energy without entropy=  -0.461453994536E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.75667  -626.96350  -628.29904     0.03111     1.39814    -0.42416
  Hartree     4.29821     4.17911     4.25332    -0.68480     0.00872    -0.24198
  E(xc)    -439.45392  -439.48331  -439.51285    -0.02747     0.00051     0.00311
  Local      24.13613    23.87356    23.37313     1.11912    -0.18303     0.48967
  n-local   376.98684   376.98684   376.98684     0.00000     0.00000     0.00000
  augment    17.14414    17.14414    17.14414     0.00000     0.00000     0.00000
  Kinetic   620.04221   621.51181   622.14981     0.63593    -0.22166    -0.05842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48546     9.33716     8.18386     1.07388     1.00268    -0.23178
  in kB       2.35043     2.93186     2.56973     0.33720     0.31484    -0.07278
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.40 kB
  Total+kin.     3.987       4.854       4.373       0.350       0.185      -0.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71791696 eV

  energy  without entropy=     -461.45399454  energy(sigma->0) =     -461.58595575
 
 d Force =-0.3762331E-02[-0.197E-01, 0.122E-01]  d Energy =-0.3751043E-02-0.113E-04
 d Force = 0.3410028E-01[-0.130E-02, 0.695E-01]  d Ewald  = 0.3409673E-01 0.354E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2678


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.717917  see above
  kinetic energy EKIN   =         8.520261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.72 K)
  nose potential ES     =        -8.135616
  nose kinetic   EPS    =         0.001752
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331520 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3744: real time    0.5549
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        802.34        797.73

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9025: real time    6.3634


--------------------------------------- Iteration   1163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1207
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5304: real time    1.5307
       DOS:  cpu time    0.0024: real time    0.0068
    CHARGE:  cpu time    0.0594: real time    0.0677
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7049: real time    1.7582

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1332533E-02  (-0.9374768E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605120 magnetization 

  free energy =  -0.461719249483E+03  energy without entropy=  -0.461455498244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0667: real time    1.0673
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2417: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4403799E-05  (-0.4390233E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657

  free energy =  -0.461719253886E+03  energy without entropy=  -0.461455500411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8925: real time    0.8928
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0098: real time    1.0359

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.9080850E-08  (-0.7985606E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605145 magnetization 

  free energy =  -0.461719253877E+03  energy without entropy=  -0.461455502932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.81752  -627.01079  -628.23086     0.15876     1.40630    -0.43214
  Hartree     4.24275     4.16240     4.29169    -0.66840    -0.00115    -0.24314
  E(xc)    -439.45156  -439.48273  -439.51209    -0.03003     0.00187     0.00460
  Local      24.27571    23.91998    23.27555     1.01916    -0.12870     0.51912
  n-local   376.97149   376.97149   376.97149     0.00000     0.00000     0.00000
  augment    17.14367    17.14367    17.14367     0.00000     0.00000     0.00000
  Kinetic   619.98809   621.45765   622.22848     0.68137    -0.25023    -0.09862
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44113     9.25018     8.25644     1.16086     1.02809    -0.25018
  in kB       2.33651     2.90455     2.59252     0.36451     0.32282    -0.07856
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.39 kB
  Total+kin.     3.970       4.812       4.397       0.382       0.190      -0.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71925388 eV

  energy  without entropy=     -461.45550293  energy(sigma->0) =     -461.58737840
 
 d Force = 0.1314840E-02[-0.145E-01, 0.171E-01]  d Energy = 0.1336918E-02-0.221E-04
 d Force = 0.3995807E-01[ 0.469E-02, 0.752E-01]  d Ewald  = 0.3995446E-01 0.361E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.4493


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.719254  see above
  kinetic energy EKIN   =         8.508516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.36 K)
  nose potential ES     =        -8.120717
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331453 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3748: real time    0.5298
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        802.81        798.63

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9313: real time    6.5669


--------------------------------------- Iteration   1164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3415: real time    1.3421
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5171: real time    1.5561

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.6543981E-02  (-0.8677857E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0604423 magnetization 

  free energy =  -0.461725797867E+03  energy without entropy=  -0.461462183566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1334
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0787: real time    1.0790
       DOS:  cpu time    0.0023: real time    0.0049
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2740: real time    1.3091

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3232415E-05  (-0.3218842E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0604415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.461725801100E+03  energy without entropy=  -0.461462192889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8031: real time    0.8035
       DOS:  cpu time    0.0022: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.9252: real time    0.9438

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.5037691E-08  (-0.6840479E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0604415 magnetization 

  free energy =  -0.461725801105E+03  energy without entropy=  -0.461462189748E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.87407  -627.07044  -628.16068     0.28658     1.41057    -0.43754
  Hartree     4.18940     4.14293     4.33002    -0.65002    -0.01221    -0.24371
  E(xc)    -439.44935  -439.48201  -439.50992    -0.03252     0.00307     0.00619
  Local      24.40903    23.97568    23.18158     0.91378    -0.07159     0.54900
  n-local   376.96312   376.96312   376.96312     0.00000     0.00000     0.00000
  augment    17.14307    17.14307    17.14307     0.00000     0.00000     0.00000
  Kinetic   619.93885   621.41002   622.28851     0.72357    -0.27433    -0.14172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40856     9.17088     8.32420     1.24139     1.05551    -0.26778
  in kB       2.32628     2.87965     2.61380     0.38979     0.33143    -0.08408
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.39 kB
  Total+kin.     3.962       4.778       4.427       0.413       0.194      -0.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72580110 eV

  energy  without entropy=     -461.46218975  energy(sigma->0) =     -461.59399543
 
 d Force = 0.6564479E-02[-0.928E-02, 0.224E-01]  d Energy = 0.6547227E-02 0.173E-04
 d Force = 0.4601772E-01[ 0.107E-01, 0.813E-01]  d Ewald  = 0.4601389E-01 0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1505: real time    0.9764


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.725801  see above
  kinetic energy EKIN   =         8.526821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.92 K)
  nose potential ES     =        -8.134136
  nose kinetic   EPS    =         0.001568
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331548 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5693
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        802.38        798.67

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.7040: real time    6.8663


--------------------------------------- Iteration   1165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5111: real time    1.5113
       DOS:  cpu time    0.0025: real time    0.0054
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6870: real time    1.7284

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1177985E-01  (-0.9346807E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0603585 magnetization 

  free energy =  -0.461737580946E+03  energy without entropy=  -0.461474074932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0700: real time    1.0704
       DOS:  cpu time    0.0024: real time    0.0047
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5106648E-05  (-0.5080146E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0603514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5956
  0.5956

  free energy =  -0.461737586052E+03  energy without entropy=  -0.461474080057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1111
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8272: real time    0.8274
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9439: real time    0.9675

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.7228664E-08  (-0.8639965E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0603514 magnetization 

  free energy =  -0.461737586060E+03  energy without entropy=  -0.461474081355E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0666
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.92647  -627.14187  -628.08878     0.41370     1.41109    -0.43973
  Hartree     4.13819     4.12112     4.36766    -0.62988    -0.02421    -0.24375
  E(xc)    -439.44690  -439.48013  -439.50691    -0.03496     0.00408     0.00788
  Local      24.53567    24.03992    23.09236     0.80386    -0.01290     0.57909
  n-local   376.94725   376.94725   376.94725     0.00000     0.00000     0.00000
  augment    17.14234    17.14234    17.14234     0.00000     0.00000     0.00000
  Kinetic   619.89561   621.36904   622.32876     0.76227    -0.29363    -0.18750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37419     9.08618     8.37118     1.31498     1.08443    -0.28402
  in kB       2.31549     2.85306     2.62855     0.41290     0.34051    -0.08918
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.39 kB
  Total+kin.     3.959       4.750       4.456       0.443       0.199      -0.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73758606 eV

  energy  without entropy=     -461.47408136  energy(sigma->0) =     -461.60583371
 
 d Force = 0.1177012E-01[-0.413E-02, 0.277E-01]  d Energy = 0.1178496E-01-0.148E-04
 d Force = 0.5194395E-01[ 0.165E-01, 0.874E-01]  d Ewald  = 0.5193988E-01 0.407E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1447: real time    0.4272


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0084

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.737586  see above
  kinetic energy EKIN   =         8.574880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.42 K)
  nose potential ES     =        -8.175422
  nose kinetic   EPS    =         0.006254
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331874 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.6324
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        801.84        798.05

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.8696: real time    6.7044


--------------------------------------- Iteration   1166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5002: real time    1.5005
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6759: real time    1.7140

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1682181E-01  (-0.9701570E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602572 magnetization 

  free energy =  -0.461754407863E+03  energy without entropy=  -0.461490972427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1072: real time    1.1075
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2953: real time    1.3172

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.3067653E-05  (-0.3074330E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  0.7357

  free energy =  -0.461754410930E+03  energy without entropy=  -0.461490980256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8184: real time    0.8186
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9423: real time    0.9604

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.5635229E-08  (-0.5340269E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602446 magnetization 

  free energy =  -0.461754410936E+03  energy without entropy=  -0.461490977658E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.97485  -627.22431  -628.01533     0.53922     1.40802    -0.43809
  Hartree     4.08928     4.09708     4.40503    -0.60821    -0.03685    -0.24305
  E(xc)    -439.44366  -439.47645  -439.50366    -0.03734     0.00490     0.00970
  Local      24.65503    24.11211    23.00778     0.69033     0.04618     0.60887
  n-local   376.92354   376.92354   376.92354     0.00000     0.00000     0.00000
  augment    17.14148    17.14148    17.14148     0.00000     0.00000     0.00000
  Kinetic   619.85918   621.33470   622.34875     0.79729    -0.30792    -0.23618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33851     8.99666     8.39610     1.38130     1.11433    -0.29875
  in kB       2.30429     2.82495     2.63637     0.43373     0.34990    -0.09381
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.39 kB
  Total+kin.     3.962       4.725       4.485       0.473       0.203      -0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75441094 eV

  energy  without entropy=     -461.49097766  energy(sigma->0) =     -461.62269430
 
 d Force = 0.1682507E-01[ 0.849E-03, 0.328E-01]  d Energy = 0.1682488E-01 0.197E-06
 d Force = 0.5737799E-01[ 0.217E-01, 0.931E-01]  d Ewald  = 0.5737341E-01 0.458E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2419


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.754411  see above
  kinetic energy EKIN   =         8.651888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.81 K)
  nose potential ES     =        -8.243386
  nose kinetic   EPS    =         0.013533
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332376 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.6118
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        801.25        797.15

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8970: real time    6.3497


--------------------------------------- Iteration   1167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1256
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.2298: real time    1.2302
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4048: real time    1.4525

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.2150921E-01  (-0.1034165E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0601356 magnetization 

  free energy =  -0.461775920137E+03  energy without entropy=  -0.461512525791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0829: real time    1.0831
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2581: real time    1.2891

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2398245E-05  (-0.2346296E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0601212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5680
  0.5680

  free energy =  -0.461775922535E+03  energy without entropy=  -0.461512529810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8727: real time    0.8730
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9976: real time    1.0172

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.3288642E-07  (-0.7166752E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0601212 magnetization 

  free energy =  -0.461775922502E+03  energy without entropy=  -0.461512530532E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2288
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.01924  -627.31678  -627.94043     0.66229     1.40159    -0.43199
  Hartree     4.04261     4.07133     4.44167    -0.58520    -0.05002    -0.24158
  E(xc)    -439.43908  -439.47091  -439.50050    -0.03962     0.00556     0.01165
  Local      24.76659    24.19122    22.92836     0.57414     0.10461     0.63801
  n-local   376.89460   376.89460   376.89460     0.00000     0.00000     0.00000
  augment    17.14050    17.14050    17.14050     0.00000     0.00000     0.00000
  Kinetic   619.83077   621.30702   622.34812     0.82841    -0.31703    -0.28756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.30526     8.90549     8.40084     1.44002     1.14472    -0.31147
  in kB       2.29385     2.79632     2.63786     0.45217     0.35944    -0.09780
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.40 kB
  Total+kin.     3.972       4.707       4.515       0.501       0.208      -0.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.77592250 eV

  energy  without entropy=     -461.51253053  energy(sigma->0) =     -461.64422652
 
 d Force = 0.2149559E-01[ 0.527E-02, 0.377E-01]  d Energy = 0.2151157E-01-0.160E-04
 d Force = 0.6197682E-01[ 0.259E-01, 0.981E-01]  d Ewald  = 0.6197235E-01 0.447E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1449: real time    0.3965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.775923  see above
  kinetic energy EKIN   =         8.756376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.06 K)
  nose potential ES     =        -8.336129
  nose kinetic   EPS    =         0.022605
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333072 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5628
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        801.76        797.19

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.6475: real time    6.2371


--------------------------------------- Iteration   1168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5051: real time    1.5062
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6817: real time    1.7217

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2555794E-01  (-0.1120171E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0600101 magnetization 

  free energy =  -0.461801480477E+03  energy without entropy=  -0.461538098665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1232
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0702: real time    1.0704
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2571: real time    1.2890

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4157208E-05  (-0.4151141E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0599933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264

  free energy =  -0.461801484634E+03  energy without entropy=  -0.461538104958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1118
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8173: real time    0.8175
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9413: real time    0.9577

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.2566321E-07  (-0.6793280E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0599933 magnetization 

  free energy =  -0.461801484660E+03  energy without entropy=  -0.461538103228E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.05965  -627.41810  -627.86411     0.78207     1.39209    -0.42080
  Hartree     3.99852     4.04407     4.47798    -0.56112    -0.06332    -0.23931
  E(xc)    -439.43272  -439.46405  -439.49748    -0.04177     0.00605     0.01369
  Local      24.86939    24.27639    22.85363     0.45637     0.16093     0.66602
  n-local   376.87363   376.87363   376.87363     0.00000     0.00000     0.00000
  augment    17.13949    17.13949    17.13949     0.00000     0.00000     0.00000
  Kinetic   619.81125   621.28603   622.32725     0.85524    -0.32077    -0.34169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.28842     8.82598     8.39890     1.49079     1.17497    -0.32209
  in kB       2.28856     2.77135     2.63725     0.46811     0.36894    -0.10114
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.41 kB
  Total+kin.     3.992       4.697       4.547       0.529       0.212      -0.291


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80148466 eV

  energy  without entropy=     -461.53810323  energy(sigma->0) =     -461.66979394
 
 d Force = 0.2556660E-01[ 0.908E-02, 0.420E-01]  d Energy = 0.2556216E-01 0.444E-05
 d Force = 0.6540577E-01[ 0.288E-01, 0.102E+00]  d Ewald  = 0.6540148E-01 0.429E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1452: real time    0.4258


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.801485  see above
  kinetic energy EKIN   =         8.886181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.09 K)
  nose potential ES     =        -8.451071
  nose kinetic   EPS    =         0.032466
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333909 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5732
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        801.60        797.11

    ORTHCH:  cpu time    0.1026: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.8629: real time    6.4962


--------------------------------------- Iteration   1169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4910: real time    1.4914
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6664: real time    1.7057

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2895854E-01  (-0.1073025E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0598833 magnetization 

  free energy =  -0.461830443173E+03  energy without entropy=  -0.461567049273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0717: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2808

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3421027E-05  (-0.3395932E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0598595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  0.6258

  free energy =  -0.461830446594E+03  energy without entropy=  -0.461567052741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8623: real time    0.8625
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9901: real time    1.0065

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1963781E-07  (-0.7275426E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0598595 magnetization 

  free energy =  -0.461830446574E+03  energy without entropy=  -0.461567053523E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2940
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.09600  -627.52687  -627.78631     0.89774     1.37982    -0.40395
  Hartree     3.95707     4.01610     4.51355    -0.53612    -0.07656    -0.23609
  E(xc)    -439.42444  -439.45676  -439.49434    -0.04376     0.00637     0.01573
  Local      24.96273    24.36606    22.78369     0.33794     0.21399     0.69238
  n-local   376.84409   376.84409   376.84409     0.00000     0.00000     0.00000
  augment    17.13843    17.13843    17.13843     0.00000     0.00000     0.00000
  Kinetic   619.80180   621.27169   622.28641     0.87760    -0.31912    -0.39832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.27218     8.74125     8.37402     1.53341     1.20451    -0.33024
  in kB       2.28346     2.74475     2.62944     0.48149     0.37822    -0.10370
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.43 kB
  Total+kin.     4.016       4.691       4.579       0.555       0.217      -0.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83044657 eV

  energy  without entropy=     -461.56705352  energy(sigma->0) =     -461.69875005
 
 d Force = 0.2893343E-01[ 0.121E-01, 0.457E-01]  d Energy = 0.2896191E-01-0.285E-04
 d Force = 0.6734022E-01[ 0.300E-01, 0.105E+00]  d Ewald  = 0.6733560E-01 0.462E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.830447  see above
  kinetic energy EKIN   =         9.038516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.82 K)
  nose potential ES     =        -8.585007
  nose kinetic   EPS    =         0.042019
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334919 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5818
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        801.60        797.34

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.8924: real time    6.2908


--------------------------------------- Iteration   1170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1243
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1894: real time    1.1897
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3650: real time    1.4094

 eigenvalue-minimisations  :   628
 total energy-change (2. order) :-0.3145075E-01  (-0.1032912E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0597518 magnetization 

  free energy =  -0.461861897346E+03  energy without entropy=  -0.461598470395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2459103E-05  (-0.2434714E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0597231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.461861899805E+03  energy without entropy=  -0.461598477941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8218: real time    0.8222
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9506: real time    0.9656

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.4068625E-08  (-0.5363160E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0597231 magnetization 

  free energy =  -0.461861899809E+03  energy without entropy=  -0.461598475468E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3314: real time    0.3394
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.12817  -627.64154  -627.70696     1.00851     1.36516    -0.38088
  Hartree     3.91862     3.98761     4.54887    -0.51044    -0.08940    -0.23187
  E(xc)    -439.41450  -439.45002  -439.49067    -0.04556     0.00651     0.01775
  Local      25.04556    24.45912    22.71769     0.22001     0.26245     0.71657
  n-local   376.81771   376.81771   376.81771     0.00000     0.00000     0.00000
  augment    17.13734    17.13734    17.13734     0.00000     0.00000     0.00000
  Kinetic   619.80300   621.26439   622.22617     0.89505    -0.31204    -0.45749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.26807     8.66311     8.33866     1.56757     1.23268    -0.33592
  in kB       2.28217     2.72021     2.61833     0.49222     0.38706    -0.10548
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.45 kB
  Total+kin.     4.049       4.691       4.611       0.580       0.221      -0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86189981 eV

  energy  without entropy=     -461.59847547  energy(sigma->0) =     -461.73018764
 
 d Force = 0.3145597E-01[ 0.143E-01, 0.486E-01]  d Energy = 0.3145324E-01 0.273E-05
 d Force = 0.6748083E-01[ 0.294E-01, 0.106E+00]  d Ewald  = 0.6747621E-01 0.462E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.861900  see above
  kinetic energy EKIN   =         9.209884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.15 K)
  nose potential ES     =        -8.734176
  nose kinetic   EPS    =         0.050179
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336013 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5914
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        802.34        797.62

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.5469: real time    5.9663


--------------------------------------- Iteration   1171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1202
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4861: real time    1.4866
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6616: real time    1.7023

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.3294288E-01  (-0.1036964E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0596180 magnetization 

  free energy =  -0.461894842690E+03  energy without entropy=  -0.461631373683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0472: real time    1.0476
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2402: real time    1.2568

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3722102E-05  (-0.3695763E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0595890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.461894846412E+03  energy without entropy=  -0.461631377736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8628: real time    0.8633
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9875: real time    1.0040

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3849891E-08  (-0.7730511E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0595890 magnetization 

  free energy =  -0.461894846416E+03  energy without entropy=  -0.461631377781E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3334: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.15599  -627.76034  -627.62590     1.11366     1.34850    -0.35109
  Hartree     3.88335     3.95966     4.58359    -0.48431    -0.10152    -0.22660
  E(xc)    -439.40370  -439.44458  -439.48607    -0.04714     0.00642     0.01973
  Local      25.11706    24.55333    22.65541     0.10367     0.30501     0.73798
  n-local   376.79627   376.79627   376.79627     0.00000     0.00000     0.00000
  augment    17.13624    17.13624    17.13624     0.00000     0.00000     0.00000
  Kinetic   619.81578   621.26464   622.14733     0.90730    -0.29958    -0.51877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.27750     8.59372     8.29536     1.59318     1.25884    -0.33875
  in kB       2.28513     2.69842     2.60474     0.50026     0.39527    -0.10637
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.48 kB
  Total+kin.     4.090       4.697       4.645       0.603       0.225      -0.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89484642 eV

  energy  without entropy=     -461.63137778  energy(sigma->0) =     -461.76311210
 
 d Force = 0.3295884E-01[ 0.154E-01, 0.506E-01]  d Energy = 0.3294661E-01 0.122E-04
 d Force = 0.6556743E-01[ 0.267E-01, 0.104E+00]  d Ewald  = 0.6556279E-01 0.463E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2222


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.894846  see above
  kinetic energy EKIN   =         9.396010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.93 K)
  nose potential ES     =        -8.894350
  nose kinetic   EPS    =         0.056002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337184 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5684
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        801.84        797.27

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9017: real time    6.2842


--------------------------------------- Iteration   1172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1436
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4672: real time    1.4676
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6443: real time    1.7064

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3339463E-01  (-0.1046527E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0594891 magnetization 

  free energy =  -0.461928241042E+03  energy without entropy=  -0.461664717235E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1152: real time    0.1342
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0700: real time    1.0704
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    1.2777: real time    1.3098

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3927888E-05  (-0.3921906E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0594514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544

  free energy =  -0.461928244969E+03  energy without entropy=  -0.461664724829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8837: real time    0.8842
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9926: real time    1.0241

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3246441E-07  (-0.6641236E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0594514 magnetization 

  free energy =  -0.461928245002E+03  energy without entropy=  -0.461664722941E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2948: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.17929  -627.88134  -627.54298     1.21250     1.33028    -0.31417
  Hartree     3.85160     3.93250     4.61832    -0.45790    -0.11270    -0.22011
  E(xc)    -439.39317  -439.44071  -439.48041    -0.04845     0.00608     0.02177
  Local      25.17638    24.64702    22.59566    -0.00994     0.34058     0.75588
  n-local   376.76851   376.76851   376.76851     0.00000     0.00000     0.00000
  augment    17.13509    17.13509    17.13509     0.00000     0.00000     0.00000
  Kinetic   619.84017   621.27298   622.05103     0.91404    -0.28181    -0.58205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.28781     8.52257     8.23373     1.61025     1.28243    -0.33868
  in kB       2.28837     2.67608     2.58539     0.50562     0.40268    -0.10634
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.50 kB
  Total+kin.     4.134       4.705       4.675       0.625       0.229      -0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92824500 eV

  energy  without entropy=     -461.66472294  energy(sigma->0) =     -461.79648397
 
 d Force = 0.3336540E-01[ 0.154E-01, 0.513E-01]  d Energy = 0.3339859E-01-0.332E-04
 d Force = 0.6137844E-01[ 0.216E-01, 0.101E+00]  d Ewald  = 0.6137341E-01 0.504E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2171


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.928245  see above
  kinetic energy EKIN   =         9.591936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.02 K)
  nose potential ES     =        -9.060934
  nose kinetic   EPS    =         0.058787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338456 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5641
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        802.03        797.77

    ORTHCH:  cpu time    0.1013: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9013: real time    6.3379


--------------------------------------- Iteration   1173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.4389: real time    1.4395
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6155: real time    1.6575

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.3261093E-01  (-0.1061015E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0593508 magnetization 

  free energy =  -0.461960855895E+03  energy without entropy=  -0.461697277422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1116: real time    0.1261
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0589: real time    1.0593
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2793

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4084574E-05  (-0.4057240E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0593164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.461960859979E+03  energy without entropy=  -0.461697282268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1509: real time    0.1650
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8261: real time    0.8263
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0056: real time    1.0213

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2194110E-07  (-0.7740944E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0593164 magnetization 

  free energy =  -0.461960860001E+03  energy without entropy=  -0.461697281756E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.19787  -628.00246  -627.45804     1.30441     1.31098    -0.26977
  Hartree     3.82353     3.90721     4.65270    -0.43146    -0.12259    -0.21238
  E(xc)    -439.38414  -439.43824  -439.47381    -0.04946     0.00549     0.02389
  Local      25.22288    24.73755    22.53823    -0.11962     0.36788     0.76952
  n-local   376.74813   376.74813   376.74813     0.00000     0.00000     0.00000
  augment    17.13397    17.13397    17.13397     0.00000     0.00000     0.00000
  Kinetic   619.87659   621.29024   621.93841     0.91488    -0.25890    -0.64658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31160     8.46491     8.16810     1.61875     1.30286    -0.33532
  in kB       2.29584     2.65798     2.56478     0.50829     0.40910    -0.10529
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.54 kB
  Total+kin.     4.183       4.718       4.707       0.645       0.232      -0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.96086000 eV

  energy  without entropy=     -461.69728176  energy(sigma->0) =     -461.82907088
 
 d Force = 0.3259213E-01[ 0.141E-01, 0.511E-01]  d Energy = 0.3261500E-01-0.229E-04
 d Force = 0.5475283E-01[ 0.140E-01, 0.955E-01]  d Ewald  = 0.5474742E-01 0.541E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.960860  see above
  kinetic energy EKIN   =         9.792039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.23 K)
  nose potential ES     =        -9.229093
  nose kinetic   EPS    =         0.058176
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339737 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5867
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        802.85        798.05

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9083: real time    6.3398


--------------------------------------- Iteration   1174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1253
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.5143: real time    1.5146
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6912: real time    1.7350

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3049181E-01  (-0.1063684E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0592318 magnetization 

  free energy =  -0.461991351791E+03  energy without entropy=  -0.461727717748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0479: real time    1.0484
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2653

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4870767E-05  (-0.4860114E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0591992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  0.7084

  free energy =  -0.461991356661E+03  energy without entropy=  -0.461727724746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1087
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8723: real time    0.8726
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    1.0103

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4903723E-07  (-0.8647256E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0591992 magnetization 

  free energy =  -0.461991356711E+03  energy without entropy=  -0.461727723467E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3334: real time    0.3338
    STRESS:  cpu time    0.1236: real time    0.1237
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.21150  -628.12153  -627.37093     1.38887     1.29110    -0.21767
  Hartree     3.79961     3.88420     4.68746    -0.40514    -0.13087    -0.20327
  E(xc)    -439.37753  -439.43667  -439.46664    -0.05021     0.00470     0.02610
  Local      25.25569    24.82274    22.48171    -0.22425     0.38587     0.77820
  n-local   376.72769   376.72769   376.72769     0.00000     0.00000     0.00000
  augment    17.13299    17.13299    17.13299     0.00000     0.00000     0.00000
  Kinetic   619.92488   621.31753   621.81134     0.90954    -0.23105    -0.71212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34033     8.41545     8.09213     1.61882     1.31975    -0.32876
  in kB       2.30486     2.64245     2.54092     0.50831     0.41440    -0.10323
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.57 kB
  Total+kin.     4.234       4.735       4.735       0.663       0.236      -0.361


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.99135671 eV

  energy  without entropy=     -461.72772347  energy(sigma->0) =     -461.85954009
 
 d Force = 0.3049046E-01[ 0.115E-01, 0.495E-01]  d Energy = 0.3049671E-01-0.625E-05
 d Force = 0.4560962E-01[ 0.391E-02, 0.873E-01]  d Ewald  = 0.4560365E-01 0.597E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.991357  see above
  kinetic energy EKIN   =         9.990060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.39 K)
  nose potential ES     =        -9.393890
  nose kinetic   EPS    =         0.054203
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340984 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6033
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6395.39 KBytes
  max/ min on nodes  :        802.38        797.27

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9214: real time    6.3437


--------------------------------------- Iteration   1175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4887: real time    1.4892
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6646: real time    1.7066

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2712405E-01  (-0.1006986E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0591399 magnetization 

  free energy =  -0.462018480712E+03  energy without entropy=  -0.461754796855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0707: real time    1.0709
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3906085E-05  (-0.3867068E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0591069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5672
  0.5672

  free energy =  -0.462018484618E+03  energy without entropy=  -0.461754803497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9083: real time    0.9086
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0349: real time    1.0567

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7764356E-08  (-0.7956718E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0591069 magnetization 

  free energy =  -0.462018484626E+03  energy without entropy=  -0.461754802277E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3332: real time    0.3333
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.22003  -628.23630  -627.28158     1.46544     1.27114    -0.15778
  Hartree     3.77984     3.86465     4.72218    -0.37916    -0.13735    -0.19284
  E(xc)    -439.37384  -439.43557  -439.45940    -0.05073     0.00370     0.02831
  Local      25.27438    24.89962    22.42600    -0.32263     0.39374     0.78128
  n-local   376.70635   376.70635   376.70635     0.00000     0.00000     0.00000
  augment    17.13221    17.13221    17.13221     0.00000     0.00000     0.00000
  Kinetic   619.98515   621.35559   621.67138     0.89764    -0.19852    -0.77766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37257     8.37505     8.00565     1.61057     1.33271    -0.31867
  in kB       2.31498     2.62976     2.51377     0.50572     0.41847    -0.10006
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.60 kB
  Total+kin.     4.285       4.753       4.758       0.678       0.239      -0.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.01848463 eV

  energy  without entropy=     -461.75480228  energy(sigma->0) =     -461.88664345
 
 d Force = 0.2714731E-01[ 0.775E-02, 0.465E-01]  d Energy = 0.2712792E-01 0.194E-04
 d Force = 0.3395062E-01[-0.867E-02, 0.766E-01]  d Ewald  = 0.3394459E-01 0.604E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.018485  see above
  kinetic energy EKIN   =        10.179468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.27 K)
  nose potential ES     =        -9.550440
  nose kinetic   EPS    =         0.047309
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342147 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5426
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6394.61 KBytes
  max/ min on nodes  :        802.15        797.46

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9553: real time    6.3263


--------------------------------------- Iteration   1176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1216
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.3833: real time    1.3844
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5612: real time    1.6022

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.2260488E-01  (-0.1086729E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0590729 magnetization 

  free energy =  -0.462041089499E+03  energy without entropy=  -0.461777368388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0744: real time    1.0747
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2862

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3870364E-05  (-0.3860361E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0590342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  0.7226

  free energy =  -0.462041093369E+03  energy without entropy=  -0.461777372180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1088: real time    0.1289
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8627: real time    0.8629
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0001: real time    1.0208

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2337356E-07  (-0.7721838E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0590342 magnetization 

  free energy =  -0.462041093393E+03  energy without entropy=  -0.461777371914E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2264: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.22327  -628.34452  -627.18998     1.53380     1.25162    -0.09012
  Hartree     3.76468     3.84903     4.75755    -0.35371    -0.14181    -0.18099
  E(xc)    -439.37315  -439.43480  -439.45256    -0.05105     0.00244     0.03045
  Local      25.27821    24.96595    22.36974    -0.41362     0.39080     0.77815
  n-local   376.69272   376.69272   376.69272     0.00000     0.00000     0.00000
  augment    17.13160    17.13160    17.13160     0.00000     0.00000     0.00000
  Kinetic   620.05672   621.40506   621.52066     0.87896    -0.16166    -0.84266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41602     8.35355     7.91824     1.59438     1.34140    -0.30517
  in kB       2.32863     2.62301     2.48632     0.50063     0.42120    -0.09582
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.63 kB
  Total+kin.     4.338       4.775       4.778       0.690       0.242      -0.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04109339 eV

  energy  without entropy=     -461.77737191  energy(sigma->0) =     -461.90923265
 
 d Force = 0.2259918E-01[ 0.275E-02, 0.424E-01]  d Energy = 0.2260877E-01-0.959E-05
 d Force = 0.1985629E-01[-0.236E-01, 0.633E-01]  d Ewald  = 0.1984969E-01 0.660E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.041093  see above
  kinetic energy EKIN   =        10.353626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.68 K)
  nose potential ES     =        -9.694070
  nose kinetic   EPS    =         0.038296
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343242 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5719
    FEWALD:  cpu time    0.0241: real time    0.0248

 real space projection operators:
  total allocation   :       6395.00 KBytes
  max/ min on nodes  :        802.38        796.76

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.8215: real time    6.1993


--------------------------------------- Iteration   1177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5774: real time    1.5776
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7533: real time    1.7962

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1682411E-01  (-0.1026018E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0590242 magnetization 

  free energy =  -0.462057917479E+03  energy without entropy=  -0.461794172412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0621: real time    1.0623
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2402: real time    1.2724

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7449773E-05  (-0.7412337E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0589955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  0.5997

  free energy =  -0.462057924929E+03  energy without entropy=  -0.461794182396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1067
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9539: real time    0.9542
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0775: real time    1.0910

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5723950E-07  (-0.1346180E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0589955 magnetization 

  free energy =  -0.462057924986E+03  energy without entropy=  -0.461794180624E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.22111  -628.44398  -627.09619     1.59374     1.23305    -0.01486
  Hartree     3.75396     3.83827     4.79327    -0.32886    -0.14403    -0.16768
  E(xc)    -439.37531  -439.43454  -439.44637    -0.05116     0.00084     0.03244
  Local      25.26717    25.01915    22.31261    -0.49638     0.37655     0.76815
  n-local   376.68750   376.68750   376.68750     0.00000     0.00000     0.00000
  augment    17.13126    17.13126    17.13126     0.00000     0.00000     0.00000
  Kinetic   620.13933   621.46642   621.36138     0.85350    -0.12088    -0.90602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47131     8.35259     7.83195     1.57085     1.34553    -0.28797
  in kB       2.34599     2.62271     2.45923     0.49325     0.42250    -0.09042
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.66 kB
  Total+kin.     4.390       4.800       4.795       0.700       0.245      -0.385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.05792499 eV

  energy  without entropy=     -461.79418062  energy(sigma->0) =     -461.92605280
 
 d Force = 0.1685259E-01[-0.341E-02, 0.371E-01]  d Energy = 0.1683159E-01 0.210E-04
 d Force = 0.3516047E-02[-0.408E-01, 0.478E-01]  d Ewald  = 0.3508594E-02 0.745E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.057925  see above
  kinetic energy EKIN   =        10.506006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.42 K)
  nose potential ES     =        -9.820485
  nose kinetic   EPS    =         0.028236
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344168 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5674
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6395.78 KBytes
  max/ min on nodes  :        802.97        797.23

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0669: real time    6.4600


--------------------------------------- Iteration   1178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1237
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5774: real time    1.5777
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7528: real time    1.7968

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1002908E-01  (-0.9236404E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0590206 magnetization 

  free energy =  -0.462067954013E+03  energy without entropy=  -0.461804207015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1120
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0487: real time    1.0491
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2545

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8008087E-05  (-0.7995175E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0589950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  0.7210

  free energy =  -0.462067962021E+03  energy without entropy=  -0.461804217228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9596: real time    0.9600
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0841: real time    1.1013

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7521339E-07  (-0.1240137E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0589950 magnetization 

  free energy =  -0.462067962097E+03  energy without entropy=  -0.461804216300E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.21350  -628.53258  -627.00041     1.64520     1.21590     0.06765
  Hartree     3.74801     3.83286     4.82984    -0.30474    -0.14379    -0.15299
  E(xc)    -439.38020  -439.43539  -439.44093    -0.05098    -0.00109     0.03428
  Local      25.24102    25.05722    22.25348    -0.57000     0.35064     0.75095
  n-local   376.68886   376.68886   376.68886     0.00000     0.00000     0.00000
  augment    17.13122    17.13122    17.13122     0.00000     0.00000     0.00000
  Kinetic   620.23201   621.53975   621.19626     0.82130    -0.07665    -0.96700
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53594     8.37045     7.74682     1.54078     1.34500    -0.26711
  in kB       2.36628     2.62832     2.43250     0.48380     0.42233    -0.08387
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.69 kB
  Total+kin.     4.441       4.825       4.806       0.707       0.249      -0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.06796210 eV

  energy  without entropy=     -461.80421630  energy(sigma->0) =     -461.93608920
 
 d Force = 0.1003126E-01[-0.106E-01, 0.307E-01]  d Energy = 0.1003711E-01-0.585E-05
 d Force =-0.1478240E-01[-0.597E-01, 0.301E-01]  d Ewald  =-0.1479012E-01 0.772E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.067962  see above
  kinetic energy EKIN   =        10.630605
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.29 K)
  nose potential ES     =        -9.925926
  nose kinetic   EPS    =         0.018338
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344945 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5791
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        802.66        797.11

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0624: real time    6.4590


--------------------------------------- Iteration   1179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5496: real time    1.5498
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7260: real time    1.7644

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2354605E-02  (-0.8846497E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0590601 magnetization 

  free energy =  -0.462070316626E+03  energy without entropy=  -0.461806593969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0923: real time    1.0927
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.2818: real time    1.3030

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.5624052E-05  (-0.5594131E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0590374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.462070322250E+03  energy without entropy=  -0.461806603367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9740: real time    0.9742
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0827: real time    1.1196

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2181241E-07  (-0.1088870E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0590374 magnetization 

  free energy =  -0.462070322272E+03  energy without entropy=  -0.461806600972E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1232: real time    0.1233
    FORCOR:  cpu time    0.2966: real time    0.2968
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.20046  -628.60841  -626.90295     1.68824     1.20061     0.15695
  Hartree     3.74669     3.83372     4.86691    -0.28148    -0.14108    -0.13688
  E(xc)    -439.38768  -439.43796  -439.43626    -0.05045    -0.00328     0.03599
  Local      25.20004    25.07786    22.19220    -0.63381     0.31320     0.72602
  n-local   376.69670   376.69670   376.69670     0.00000     0.00000     0.00000
  augment    17.13153    17.13153    17.13153     0.00000     0.00000     0.00000
  Kinetic   620.33419   621.62475   621.02777     0.78256    -0.02957    -1.02439
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.60950     8.40670     7.66441     1.50506     1.33988    -0.24231
  in kB       2.38938     2.63970     2.40662     0.47259     0.42072    -0.07609
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.72 kB
  Total+kin.     4.488       4.851       4.810       0.711       0.252      -0.393


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.07032227 eV

  energy  without entropy=     -461.80660097  energy(sigma->0) =     -461.93846162
 
 d Force = 0.2379145E-02[-0.185E-01, 0.232E-01]  d Energy = 0.2360176E-02 0.190E-04
 d Force =-0.3465430E-01[-0.801E-01, 0.108E-01]  d Ewald  =-0.3466262E-01 0.831E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2193


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.070322  see above
  kinetic energy EKIN   =        10.722368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.14 K)
  nose potential ES     =       -10.007322
  nose kinetic   EPS    =         0.009787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345490 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.6253
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.27 KBytes
  max/ min on nodes  :        802.81        796.80

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time    6.0684: real time    6.5485


--------------------------------------- Iteration   1180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1239
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4841: real time    1.4844
       DOS:  cpu time    0.0024: real time    0.0040
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6599: real time    1.7037

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.5921090E-02  (-0.9553049E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0591428 magnetization 

  free energy =  -0.462064401161E+03  energy without entropy=  -0.461800736611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5757282E-05  (-0.5745421E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0591199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479

  free energy =  -0.462064406918E+03  energy without entropy=  -0.461800742776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1128
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9599: real time    0.9603
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0752: real time    1.1017

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5071752E-07  (-0.1151687E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0591199 magnetization 

  free energy =  -0.462064406969E+03  energy without entropy=  -0.461800742578E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.18210  -628.66980  -626.80428     1.72305     1.18755     0.25242
  Hartree     3.75002     3.84104     4.90499    -0.25912    -0.13588    -0.11932
  E(xc)    -439.39770  -439.44239  -439.43241    -0.04956    -0.00563     0.03759
  Local      25.14471    25.07974    22.12775    -0.68733     0.26457     0.69301
  n-local   376.70768   376.70768   376.70768     0.00000     0.00000     0.00000
  augment    17.13216    17.13216    17.13216     0.00000     0.00000     0.00000
  Kinetic   620.44435   621.72083   620.85883     0.73759     0.01976    -1.07744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68763     8.45778     7.58323     1.46462     1.33037    -0.21374
  in kB       2.41391     2.65574     2.38113     0.45989     0.41773    -0.06711
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.74 kB
  Total+kin.     4.529       4.874       4.806       0.711       0.256      -0.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.06440697 eV

  energy  without entropy=     -461.80074258  energy(sigma->0) =     -461.93257477
 
 d Force =-0.5942127E-02[-0.271E-01, 0.152E-01]  d Energy =-0.5915303E-02-0.268E-04
 d Force =-0.5563267E-01[-0.101E+00,-0.985E-02]  d Ewald  =-0.5564158E-01 0.891E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.064407  see above
  kinetic energy EKIN   =        10.777392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.85 K)
  nose potential ES     =       -10.062410
  nose kinetic   EPS    =         0.003577
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345848 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5723
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        803.16        795.82

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time    5.9782: real time    6.3707


--------------------------------------- Iteration   1181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5482: real time    1.5487
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7250: real time    1.7696

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1462097E-01  (-0.1147062E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0592580 magnetization 

  free energy =  -0.462049785944E+03  energy without entropy=  -0.461786218418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0481: real time    1.0483
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2357: real time    1.2514

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1051437E-04  (-0.1048321E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0592458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6912
  0.6912

  free energy =  -0.462049796459E+03  energy without entropy=  -0.461786230201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9615: real time    0.9619
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0874: real time    1.1046

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6360642E-07  (-0.1646995E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0592458 magnetization 

  free energy =  -0.462049796522E+03  energy without entropy=  -0.461786228651E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.15859  -628.71537  -626.70502     1.74995     1.17702     0.35331
  Hartree     3.75766     3.85559     4.94361    -0.23783    -0.12821    -0.10056
  E(xc)    -439.41017  -439.44816  -439.42961    -0.04837    -0.00811     0.03903
  Local      25.07593    25.06118    22.06042    -0.73008     0.20538     0.65193
  n-local   376.73222   376.73222   376.73222     0.00000     0.00000     0.00000
  augment    17.13319    17.13319    17.13319     0.00000     0.00000     0.00000
  Kinetic   620.56182   621.82673   620.69203     0.68682     0.07065    -1.12496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78056     8.53390     7.51534     1.42050     1.31673    -0.18124
  in kB       2.44309     2.67964     2.35981     0.44604     0.41345    -0.05691
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.75 kB
  Total+kin.     4.568       4.899       4.798       0.708       0.260      -0.393


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04979652 eV

  energy  without entropy=     -461.78622865  energy(sigma->0) =     -461.91801259
 
 d Force =-0.1461112E-01[-0.357E-01, 0.648E-02]  d Energy =-0.1461045E-01-0.676E-06
 d Force =-0.7719508E-01[-0.123E+00,-0.313E-01]  d Ewald  =-0.7720421E-01 0.913E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2239


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.049797  see above
  kinetic energy EKIN   =        10.793319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.34 K)
  nose potential ES     =       -10.089833
  nose kinetic   EPS    =         0.000377
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345933 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5779
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6396.45 KBytes
  max/ min on nodes  :        802.97        795.35

    ORTHCH:  cpu time    0.1004: real time    0.1003
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0370: real time    6.4404


--------------------------------------- Iteration   1182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5412: real time    1.5415
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7173: real time    1.7586

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2341169E-01  (-0.1120169E-03)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0594245 magnetization 

  free energy =  -0.462026384772E+03  energy without entropy=  -0.461762963381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0581: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0063: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8123850E-05  (-0.8118764E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0594156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883

  free energy =  -0.462026392895E+03  energy without entropy=  -0.461762969595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9729: real time    0.9732
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0966: real time    1.1124

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6251912E-07  (-0.1237914E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0594156 magnetization 

  free energy =  -0.462026392958E+03  energy without entropy=  -0.461762971193E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2141: real time    0.2142
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.13021  -628.74405  -626.60591     1.76938     1.16926     0.45875
  Hartree     3.76977     3.87725     4.98309    -0.21757    -0.11823    -0.08054
  E(xc)    -439.42492  -439.45459  -439.42830    -0.04691    -0.01071     0.04024
  Local      24.99440    25.02164    21.98981    -0.76193     0.13660     0.60268
  n-local   376.75886   376.75886   376.75886     0.00000     0.00000     0.00000
  augment    17.13459    17.13459    17.13459     0.00000     0.00000     0.00000
  Kinetic   620.68516   621.94101   620.53018     0.63089     0.12254    -1.16633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.87616     8.62322     7.45081     1.37386     1.29945    -0.14519
  in kB       2.47311     2.70769     2.33955     0.43139     0.40803    -0.04559
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.77 kB
  Total+kin.     4.599       4.920       4.781       0.702       0.264      -0.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.02639296 eV

  energy  without entropy=     -461.76297119  energy(sigma->0) =     -461.89468208
 
 d Force =-0.2339228E-01[-0.446E-01,-0.220E-02]  d Energy =-0.2340356E-01 0.113E-04
 d Force =-0.9878915E-01[-0.145E+00,-0.529E-01]  d Ewald  =-0.9879883E-01 0.968E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2166


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.026393  see above
  kinetic energy EKIN   =        10.769402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.60 K)
  nose potential ES     =       -10.089199
  nose kinetic   EPS    =         0.000434
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345756 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.5842
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        803.91        795.74

    ORTHCH:  cpu time    0.1006: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0288: real time    6.4422


--------------------------------------- Iteration   1183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1253
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5029: real time    1.5032
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6791: real time    1.7263

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3211091E-01  (-0.1133816E-03)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0596363 magnetization 

  free energy =  -0.461994281982E+03  energy without entropy=  -0.461731060591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0687: real time    1.0693
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5982213E-05  (-0.5957433E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0596339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792

  free energy =  -0.461994287964E+03  energy without entropy=  -0.461731069879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9358: real time    0.9360
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0618: real time    1.0754

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.2767820E-07  (-0.1169109E-06)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0596339 magnetization 

  free energy =  -0.461994287991E+03  energy without entropy=  -0.461731067246E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.09732  -628.75518  -626.50782     1.78190     1.16436     0.56779
  Hartree     3.78548     3.90647     5.02293    -0.19836    -0.10606    -0.05941
  E(xc)    -439.44152  -439.46138  -439.42904    -0.04523    -0.01341     0.04109
  Local      24.90196    24.96044    21.91660    -0.78293     0.05934     0.54539
  n-local   376.79574   376.79574   376.79574     0.00000     0.00000     0.00000
  augment    17.13638    17.13638    17.13638     0.00000     0.00000     0.00000
  Kinetic   620.81358   622.06152   620.37558     0.57040     0.17471    -1.20052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98281     8.73251     7.39887     1.32578     1.27894    -0.10566
  in kB       2.50660     2.74200     2.32324     0.41630     0.40159    -0.03318
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.77 kB
  Total+kin.     4.626       4.940       4.758       0.693       0.268      -0.382


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.99428799 eV

  energy  without entropy=     -461.73106725  energy(sigma->0) =     -461.86267762
 
 d Force =-0.3210334E-01[-0.532E-01,-0.110E-01]  d Energy =-0.3210497E-01 0.163E-05
 d Force =-0.1198479E+00[-0.166E+00,-0.742E-01]  d Ewald  =-0.1198577E+00 0.985E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.994288  see above
  kinetic energy EKIN   =        10.706500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.65 K)
  nose potential ES     =       -10.061097
  nose kinetic   EPS    =         0.003543
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345341 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3805: real time    0.5663
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        804.45        796.05

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9915: real time    6.3693


--------------------------------------- Iteration   1184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5841: real time    1.5844
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7598: real time    1.7988

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4041849E-01  (-0.1375386E-03)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0598950 magnetization 

  free energy =  -0.461953869470E+03  energy without entropy=  -0.461690912088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0476: real time    1.0483
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2594

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1165224E-04  (-0.1167068E-04)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0598970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7099
  0.7099

  free energy =  -0.461953881122E+03  energy without entropy=  -0.461690921843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9851: real time    0.9853
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1078: real time    1.1302

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9329642E-07  (-0.1611419E-06)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0598970 magnetization 

  free energy =  -0.461953881215E+03  energy without entropy=  -0.461690923692E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.06036  -628.74842  -626.41171     1.78812     1.16238     0.67942
  Hartree     3.80492     3.94301     5.06331    -0.18021    -0.09195    -0.03722
  E(xc)    -439.45925  -439.46886  -439.43238    -0.04333    -0.01616     0.04152
  Local      24.79953    24.87795    21.84074    -0.79330    -0.02499     0.48037
  n-local   376.83899   376.83899   376.83899     0.00000     0.00000     0.00000
  augment    17.13852    17.13852    17.13852     0.00000     0.00000     0.00000
  Kinetic   620.94563   622.18598   620.23093     0.50627     0.22666    -1.22724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09649     8.85567     7.35691     1.27754     1.25594    -0.06316
  in kB       2.54229     2.78068     2.31007     0.40115     0.39437    -0.01983
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.78 kB
  Total+kin.     4.647       4.958       4.729       0.680       0.272      -0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.95388122 eV

  energy  without entropy=     -461.69092369  energy(sigma->0) =     -461.82240245
 
 d Force =-0.4040193E-01[-0.613E-01,-0.195E-01]  d Energy =-0.4040678E-01 0.485E-05
 d Force =-0.1398255E+00[-0.185E+00,-0.946E-01]  d Ewald  =-0.1398357E+00 0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.953881  see above
  kinetic energy EKIN   =        10.607181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.56 K)
  nose potential ES     =       -10.007078
  nose kinetic   EPS    =         0.009085
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344694 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5626
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        803.75        796.76

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0939: real time    6.4625


--------------------------------------- Iteration   1185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5929: real time    1.5933
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7686: real time    1.8117

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4802102E-01  (-0.1332367E-03)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0601868 magnetization 

  free energy =  -0.461905860102E+03  energy without entropy=  -0.461643229380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0704: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2477: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8506200E-05  (-0.8475339E-05)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0601921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.461905868608E+03  energy without entropy=  -0.461643241606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0190: real time    1.0192
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1477: real time    1.1640

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1802118E-07  (-0.1336914E-06)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0601921 magnetization 

  free energy =  -0.461905868626E+03  energy without entropy=  -0.461643238638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.01987  -628.72382  -626.31860     1.78874     1.16323     0.79258
  Hartree     3.82699     3.98691     5.10360    -0.16303    -0.07608    -0.01420
  E(xc)    -439.47730  -439.47782  -439.43865    -0.04119    -0.01890     0.04150
  Local      24.68942    24.77464    21.76328    -0.79363    -0.11497     0.40812
  n-local   376.88641   376.88641   376.88641     0.00000     0.00000     0.00000
  augment    17.14091    17.14091    17.14091     0.00000     0.00000     0.00000
  Kinetic   621.08039   622.31130   620.09805     0.43941     0.27782    -1.24599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.21545     8.98702     7.32352     1.23030     1.23110    -0.01798
  in kB       2.57965     2.82192     2.29958     0.38631     0.38656    -0.00565
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.78 kB
  Total+kin.     4.663       4.972       4.694       0.666       0.277      -0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90586863 eV

  energy  without entropy=     -461.64323864  energy(sigma->0) =     -461.77455363
 
 d Force =-0.4801910E-01[-0.686E-01,-0.274E-01]  d Energy =-0.4801259E-01-0.651E-05
 d Force =-0.1581911E+00[-0.203E+00,-0.114E+00]  d Ewald  =-0.1582012E+00 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2190


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.905869  see above
  kinetic energy EKIN   =        10.475484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.47 K)
  nose potential ES     =        -9.929591
  nose kinetic   EPS    =         0.016121
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343855 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5858
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        803.32        797.23

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    6.1530: real time    6.5777


--------------------------------------- Iteration   1186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1263
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.4826: real time    1.4829
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6574: real time    1.7045

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.5473811E-01  (-0.1153444E-03)
 number of electron     249.9999964 magnetization 
 augmentation part        2.0604984 magnetization 

  free energy =  -0.461851130502E+03  energy without entropy=  -0.461588895655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1073
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0589: real time    1.0590
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2613

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6374935E-05  (-0.6388373E-05)
 number of electron     249.9999964 magnetization 
 augmentation part        2.0605064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.461851136877E+03  energy without entropy=  -0.461588899864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0178: real time    1.0180
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1450: real time    1.1616

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6036998E-07  (-0.1281087E-06)
 number of electron     249.9999964 magnetization 
 augmentation part        2.0605064 magnetization 

  free energy =  -0.461851136937E+03  energy without entropy=  -0.461588902214E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0634
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.97642  -628.68179  -626.22956     1.78449     1.16678     0.90622
  Hartree     3.85168     4.03793     5.14372    -0.14683    -0.05883     0.00955
  E(xc)    -439.49500  -439.48903  -439.44791    -0.03882    -0.02159     0.04111
  Local      24.57299    24.65150    21.68460    -0.78449    -0.20881     0.32931
  n-local   376.94076   376.94076   376.94076     0.00000     0.00000     0.00000
  augment    17.14347    17.14347    17.14347     0.00000     0.00000     0.00000
  Kinetic   621.21615   622.43480   619.97898     0.37086     0.32779    -1.25691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34214     9.12613     7.30257     1.18521     1.20535     0.02928
  in kB       2.61943     2.86560     2.29300     0.37215     0.37848     0.00919
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.77 kB
  Total+kin.     4.675       4.984       4.655       0.649       0.281      -0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85113694 eV

  energy  without entropy=     -461.58890221  energy(sigma->0) =     -461.72001958
 
 d Force =-0.5474867E-01[-0.751E-01,-0.344E-01]  d Energy =-0.5473169E-01-0.170E-04
 d Force =-0.1745051E+00[-0.218E+00,-0.131E+00]  d Ewald  =-0.1745156E+00 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.851137  see above
  kinetic energy EKIN   =        10.316625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.53 K)
  nose potential ES     =        -9.831884
  nose kinetic   EPS    =         0.023538
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342858 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3751: real time    0.5704
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        803.20        797.27

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0352: real time    6.4183


--------------------------------------- Iteration   1187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1293
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5729: real time    1.5732
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7488: real time    1.7972

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6042308E-01  (-0.1248704E-03)
 number of electron     249.9999964 magnetization 
 augmentation part        2.0608126 magnetization 

  free energy =  -0.461790713793E+03  energy without entropy=  -0.461528933469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0459: real time    1.0461
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2411: real time    1.2631

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9680913E-05  (-0.9666985E-05)
 number of electron     249.9999964 magnetization 
 augmentation part        2.0608329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.461790723473E+03  energy without entropy=  -0.461528946514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9635: real time    0.9639
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0883: real time    1.1045

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4316553E-07  (-0.1461084E-06)
 number of electron     249.9999964 magnetization 
 augmentation part        2.0608329 magnetization 

  free energy =  -0.461790723517E+03  energy without entropy=  -0.461528943885E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0664
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.93067  -628.62304  -626.14565     1.77613     1.17280     1.01927
  Hartree     3.87777     4.09556     5.18339    -0.13154    -0.04053     0.03376
  E(xc)    -439.51203  -439.50273  -439.45991    -0.03621    -0.02417     0.04034
  Local      24.45293    24.51014    21.60554    -0.76668    -0.30483     0.24472
  n-local   376.99902   376.99902   376.99902     0.00000     0.00000     0.00000
  augment    17.14612    17.14612    17.14612     0.00000     0.00000     0.00000
  Kinetic   621.35221   622.55318   619.87506     0.30146     0.37616    -1.25995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47386     9.26677     7.29207     1.14314     1.17942     0.07813
  in kB       2.66079     2.90976     2.28971     0.35895     0.37034     0.02453
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.76 kB
  Total+kin.     4.684       4.992       4.613       0.630       0.286      -0.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79072352 eV

  energy  without entropy=     -461.52894389  energy(sigma->0) =     -461.65983370
 
 d Force =-0.6044303E-01[-0.803E-01,-0.405E-01]  d Energy =-0.6041342E-01-0.296E-04
 d Force =-0.1884048E+00[-0.231E+00,-0.145E+00]  d Ewald  =-0.1884151E+00 0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.790724  see above
  kinetic energy EKIN   =        10.136644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.94 K)
  nose potential ES     =        -9.717874
  nose kinetic   EPS    =         0.030210
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341743 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5819
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.55        796.68

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0744: real time    6.4733


--------------------------------------- Iteration   1188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1231
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5914: real time    1.5916
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7682: real time    1.8100

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.6494402E-01  (-0.1157862E-03)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0611462 magnetization 

  free energy =  -0.461725779454E+03  energy without entropy=  -0.461464509663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1168
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0382: real time    1.0385
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2312: real time    1.2497

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7872968E-05  (-0.7871572E-05)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0611692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.461725787327E+03  energy without entropy=  -0.461464515173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9284: real time    0.9286
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0552: real time    1.0750

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3009836E-07  (-0.1193530E-06)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0611692 magnetization 

  free energy =  -0.461725787357E+03  energy without entropy=  -0.461464517804E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.88330  -628.54852  -626.06792     1.76438     1.18098     1.13071
  Hartree     3.90541     4.15950     5.22209    -0.11711    -0.02156     0.05830
  E(xc)    -439.52848  -439.51863  -439.47421    -0.03338    -0.02661     0.03923
  Local      24.33055    24.35190    21.52722    -0.74106    -0.40118     0.15517
  n-local   377.06037   377.06037   377.06037     0.00000     0.00000     0.00000
  augment    17.14884    17.14884    17.14884     0.00000     0.00000     0.00000
  Kinetic   621.48730   622.66412   619.78727     0.23204     0.42257    -1.25543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60920     9.40609     7.29217     1.10487     1.15420     0.12798
  in kB       2.70328     2.95351     2.28974     0.34693     0.36242     0.04019
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.75 kB
  Total+kin.     4.690       4.997       4.569       0.611       0.291      -0.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72578736 eV

  energy  without entropy=     -461.46451780  energy(sigma->0) =     -461.59515258
 
 d Force =-0.6496898E-01[-0.845E-01,-0.455E-01]  d Energy =-0.6493616E-01-0.328E-04
 d Force =-0.1996264E+00[-0.242E+00,-0.157E+00]  d Ewald  =-0.1996363E+00 0.982E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.725787  see above
  kinetic energy EKIN   =         9.942090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.90 K)
  nose potential ES     =        -9.592001
  nose kinetic   EPS    =         0.035157
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340542 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3780: real time    0.5815
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        803.05        796.52

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0359: real time    6.4429


--------------------------------------- Iteration   1189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1245
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5008: real time    1.5011
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6775: real time    1.7211

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.6824706E-01  (-0.1025442E-03)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0614877 magnetization 

  free energy =  -0.461657540262E+03  energy without entropy=  -0.461396821294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0622: real time    1.0624
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2544: real time    1.2745

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6654952E-05  (-0.6622338E-05)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0615129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.5812

  free energy =  -0.461657546917E+03  energy without entropy=  -0.461396832768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9511: real time    0.9514
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0783: real time    1.1002

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2018032E-07  (-0.1293600E-06)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0615129 magnetization 

  free energy =  -0.461657546937E+03  energy without entropy=  -0.461396829739E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.83497  -628.45942  -625.99732     1.74998     1.19097     1.23956
  Hartree     3.93336     4.22899     5.25965    -0.10340    -0.00223     0.08297
  E(xc)    -439.54469  -439.53609  -439.49024    -0.03040    -0.02888     0.03781
  Local      24.20867    24.17870    21.45060    -0.70869    -0.49618     0.06159
  n-local   377.12557   377.12557   377.12557     0.00000     0.00000     0.00000
  augment    17.15161    17.15161    17.15161     0.00000     0.00000     0.00000
  Kinetic   621.62039   622.76536   619.71596     0.16339     0.46666    -1.24369
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74845     9.54323     7.30434     1.07088     1.13034     0.17823
  in kB       2.74701     2.99657     2.29356     0.33625     0.35493     0.05596
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.74 kB
  Total+kin.     4.695       5.000       4.526       0.590       0.296      -0.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65754694 eV

  energy  without entropy=     -461.39682974  energy(sigma->0) =     -461.52718834
 
 d Force =-0.6824144E-01[-0.873E-01,-0.492E-01]  d Energy =-0.6824042E-01-0.102E-05
 d Force =-0.2080076E+00[-0.249E+00,-0.167E+00]  d Ewald  =-0.2080176E+00 0.996E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.657547  see above
  kinetic energy EKIN   =         9.739679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.61 K)
  nose potential ES     =        -9.459064
  nose kinetic   EPS    =         0.037672
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339259 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5824
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        802.70        796.64

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9995: real time    6.4068


--------------------------------------- Iteration   1190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6091: real time    1.6097
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7858: real time    1.8259

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.7025247E-01  (-0.1047621E-03)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0618325 magnetization 

  free energy =  -0.461587294446E+03  energy without entropy=  -0.461327158432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0376: real time    1.0378
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2247: real time    1.2446

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8380036E-05  (-0.8399444E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0618549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7037
  0.7037

  free energy =  -0.461587302826E+03  energy without entropy=  -0.461327166763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9393: real time    0.9397
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0608: real time    1.0804

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4950834E-07  (-0.1243422E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0618549 magnetization 

  free energy =  -0.461587302876E+03  energy without entropy=  -0.461327167984E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.78639  -628.35708  -625.93476     1.73360     1.20239     1.34486
  Hartree     3.96150     4.30364     5.29556    -0.09031     0.01700     0.10765
  E(xc)    -439.56093  -439.55441  -439.50736    -0.02736    -0.03098     0.03618
  Local      24.08885    23.99218    21.37695    -0.67059    -0.58798    -0.03512
  n-local   377.19031   377.19031   377.19031     0.00000     0.00000     0.00000
  augment    17.15435    17.15435    17.15435     0.00000     0.00000     0.00000
  Kinetic   621.75016   622.85503   619.66133     0.09610     0.50808    -1.22536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88636     9.67252     7.32489     1.04143     1.10850     0.22820
  in kB       2.79031     3.03717     2.30001     0.32701     0.34807     0.07166
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.73 kB
  Total+kin.     4.699       5.001       4.483       0.569       0.301      -0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58730288 eV

  energy  without entropy=     -461.32716798  energy(sigma->0) =     -461.45723543
 
 d Force =-0.7025335E-01[-0.889E-01,-0.516E-01]  d Energy =-0.7024406E-01-0.928E-05
 d Force =-0.2134775E+00[-0.254E+00,-0.173E+00]  d Ewald  =-0.2134873E+00 0.979E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.587303  see above
  kinetic energy EKIN   =         9.535970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.28 K)
  nose potential ES     =        -9.324057
  nose kinetic   EPS    =         0.037414
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337977 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5839
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        802.70        796.02

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0557: real time    6.4446


--------------------------------------- Iteration   1191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5495: real time    1.5498
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7250: real time    1.7651

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7100252E-01  (-0.1028226E-03)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0621687 magnetization 

  free energy =  -0.461516300304E+03  energy without entropy=  -0.461256760346E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0497: real time    1.0502
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2301: real time    1.2583

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7277233E-05  (-0.7237107E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0621911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5588
  0.5588

  free energy =  -0.461516307581E+03  energy without entropy=  -0.461256772734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1146
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    0.8935: real time    0.8938
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0186: real time    1.0375

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.4561116E-09  (-0.1263738E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0621911 magnetization 

  free energy =  -0.461516307581E+03  energy without entropy=  -0.461256769625E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.73820  -628.24298  -625.88099     1.71585     1.21483     1.44571
  Hartree     3.98890     4.38255     5.32964    -0.07773     0.03589     0.13219
  E(xc)    -439.57719  -439.57305  -439.52487    -0.02436    -0.03297     0.03444
  Local      23.97336    23.79464    21.30720    -0.62780    -0.67516    -0.13407
  n-local   377.25098   377.25098   377.25098     0.00000     0.00000     0.00000
  augment    17.15703    17.15703    17.15703     0.00000     0.00000     0.00000
  Kinetic   621.87565   622.93143   619.62302     0.03074     0.54652    -1.20101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01903     9.78910     7.35051     1.01671     1.08911     0.27725
  in kB       2.83197     3.07377     2.30806     0.31925     0.34198     0.08706
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.71 kB
  Total+kin.     4.702       4.999       4.441       0.547       0.306      -0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51630758 eV

  energy  without entropy=     -461.25676963  energy(sigma->0) =     -461.38653860
 
 d Force =-0.7100287E-01[-0.891E-01,-0.529E-01]  d Energy =-0.7099530E-01-0.757E-05
 d Force =-0.2160459E+00[-0.255E+00,-0.177E+00]  d Ewald  =-0.2160555E+00 0.960E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.516308  see above
  kinetic energy EKIN   =         9.337159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.10 K)
  nose potential ES     =        -9.192007
  nose kinetic   EPS    =         0.034435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336721 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5537
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        803.44        796.45

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9607: real time    6.3318


--------------------------------------- Iteration   1192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1257
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5799: real time    1.5802
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7553: real time    1.8010

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.7047889E-01  (-0.1119443E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0624901 magnetization 

  free energy =  -0.461445828692E+03  energy without entropy=  -0.461186885484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1768: real time    0.1945
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0699: real time    1.0704
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3391: real time    1.3584

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7741144E-05  (-0.7746933E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0625123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960

  free energy =  -0.461445836433E+03  energy without entropy=  -0.461186893873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9724: real time    0.9726
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0927: real time    1.1171

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4581307E-07  (-0.1231836E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0625123 magnetization 

  free energy =  -0.461445836479E+03  energy without entropy=  -0.461186894520E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.69104  -628.11864  -625.83667     1.69731     1.22787     1.54128
  Hartree     4.01537     4.46522     5.36148    -0.06547     0.05412     0.15639
  E(xc)    -439.59304  -439.59159  -439.54201    -0.02142    -0.03484     0.03266
  Local      23.86359    23.58803    21.24243    -0.58146    -0.75618    -0.23427
  n-local   377.30697   377.30697   377.30697     0.00000     0.00000     0.00000
  augment    17.15959    17.15959    17.15959     0.00000     0.00000     0.00000
  Kinetic   621.99539   622.99331   619.60077    -0.03229     0.58169    -1.17140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14534     9.89140     7.38106     0.99666     1.07266     0.32465
  in kB       2.87163     3.10590     2.31765     0.31295     0.33682     0.10194
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.70 kB
  Total+kin.     4.704       4.995       4.402       0.526       0.312      -0.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44583648 eV

  energy  without entropy=     -461.18689452  energy(sigma->0) =     -461.31636550
 
 d Force =-0.7047215E-01[-0.881E-01,-0.528E-01]  d Energy =-0.7047110E-01-0.104E-05
 d Force =-0.2157999E+00[-0.254E+00,-0.178E+00]  d Ewald  =-0.2158092E+00 0.929E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.445836  see above
  kinetic energy EKIN   =         9.148961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.25 K)
  nose potential ES     =        -9.067819
  nose kinetic   EPS    =         0.029171
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335524 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5855
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        803.20        796.80

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.1734: real time    6.5803


--------------------------------------- Iteration   1193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5558: real time    1.5562
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7317: real time    1.7723

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.6875902E-01  (-0.1144167E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0627885 magnetization 

  free energy =  -0.461377077416E+03  energy without entropy=  -0.461118713009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.1039: real time    1.1041
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2938: real time    1.3127

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.7120493E-05  (-0.7100842E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5953
  0.5953

  free energy =  -0.461377084537E+03  energy without entropy=  -0.461118723357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9375: real time    0.9378
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0630: real time    1.0763

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4597496E-08  (-0.1146368E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628118 magnetization 

  free energy =  -0.461377084532E+03  energy without entropy=  -0.461118721421E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.64548  -627.98563  -625.80234     1.67845     1.24113     1.63076
  Hartree     4.04006     4.55085     5.39109    -0.05354     0.07133     0.17997
  E(xc)    -439.60780  -439.60965  -439.55807    -0.01854    -0.03652     0.03082
  Local      23.76137    23.37462    21.18334    -0.53245    -0.82974    -0.33471
  n-local   377.36231   377.36231   377.36231     0.00000     0.00000     0.00000
  augment    17.16198    17.16198    17.16198     0.00000     0.00000     0.00000
  Kinetic   622.10847   623.03961   619.59372    -0.09275     0.61336    -1.13712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26940     9.98259     7.42053     0.98118     1.05955     0.36973
  in kB       2.91059     3.13453     2.33004     0.30809     0.33270     0.11609
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.69 kB
  Total+kin.     4.708       4.991       4.368       0.505       0.317      -0.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37708453 eV

  energy  without entropy=     -461.11872142  energy(sigma->0) =     -461.24790298
 
 d Force =-0.6875226E-01[-0.860E-01,-0.515E-01]  d Energy =-0.6875195E-01-0.313E-06
 d Force =-0.2128957E+00[-0.250E+00,-0.176E+00]  d Ewald  =-0.2129045E+00 0.879E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.377085  see above
  kinetic energy EKIN   =         8.976425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.89 K)
  nose potential ES     =        -8.956139
  nose kinetic   EPS    =         0.022374
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334424 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5714
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        803.40        797.19

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0779: real time    6.4515


--------------------------------------- Iteration   1194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4929: real time    1.4932
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6682: real time    1.7087

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.6593897E-01  (-0.1079815E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630627 magnetization 

  free energy =  -0.461311145570E+03  energy without entropy=  -0.461053329698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0686: real time    1.0687
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4796896E-05  (-0.4782341E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852

  free energy =  -0.461311150367E+03  energy without entropy=  -0.461053334883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8430: real time    0.8432
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9731: real time    0.9894

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.4579306E-09  (-0.8927116E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630848 magnetization 

  free energy =  -0.461311150366E+03  energy without entropy=  -0.461053335129E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0651
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.60203  -627.84551  -625.77835     1.65972     1.25421     1.71342
  Hartree     4.06299     4.63879     5.41789    -0.04175     0.08716     0.20287
  E(xc)    -439.62079  -439.62673  -439.57243    -0.01569    -0.03788     0.02887
  Local      23.66753    23.15636    21.13120    -0.48190    -0.89464    -0.43458
  n-local   377.41736   377.41736   377.41736     0.00000     0.00000     0.00000
  augment    17.16414    17.16414    17.16414     0.00000     0.00000     0.00000
  Kinetic   622.21380   623.06975   619.60111    -0.15045     0.64133    -1.09893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39150    10.06267     7.46943     0.96992     1.05018     0.41165
  in kB       2.94893     3.15967     2.34540     0.30455     0.32976     0.12926
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.68 kB
  Total+kin.     4.715       4.987       4.340       0.485       0.322      -0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31115037 eV

  energy  without entropy=     -461.05333513  energy(sigma->0) =     -461.18224275
 
 d Force =-0.6597211E-01[-0.829E-01,-0.491E-01]  d Energy =-0.6593417E-01-0.379E-04
 d Force =-0.2075529E+00[-0.244E+00,-0.171E+00]  d Ewald  =-0.2075617E+00 0.876E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.311150  see above
  kinetic energy EKIN   =         8.823866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.15 K)
  nose potential ES     =        -8.861225
  nose kinetic   EPS    =         0.015022
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333487 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5861
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.16        797.42

    ORTHCH:  cpu time    0.1011: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8843: real time    6.2725


--------------------------------------- Iteration   1195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5838: real time    1.5841
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7596: real time    1.7993

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6223837E-01  (-0.1153257E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633152 magnetization 

  free energy =  -0.461248912000E+03  energy without entropy=  -0.460991600306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0486: real time    1.0488
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2412: real time    1.2606

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8884957E-05  (-0.8858799E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.461248920885E+03  energy without entropy=  -0.460991610359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0277
     EDDAV:  cpu time    0.9491: real time    0.9493
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0718: real time    1.0927

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3658306E-07  (-0.1449420E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633367 magnetization 

  free energy =  -0.461248920921E+03  energy without entropy=  -0.460991609289E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.56113  -627.69981  -625.76492     1.64145     1.26678     1.78854
  Hartree     4.08350     4.72829     5.44212    -0.03009     0.10147     0.22496
  E(xc)    -439.63158  -439.64216  -439.58470    -0.01286    -0.03884     0.02675
  Local      23.58348    22.93525    21.08636    -0.43070    -0.95002    -0.53315
  n-local   377.46428   377.46428   377.46428     0.00000     0.00000     0.00000
  augment    17.16613    17.16613    17.16613     0.00000     0.00000     0.00000
  Kinetic   622.31046   623.08374   619.62197    -0.20515     0.66535    -1.05739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50366    10.12423     7.51975     0.96266     1.04475     0.44972
  in kB       2.98414     3.17900     2.36120     0.30227     0.32805     0.14121
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.67 kB
  Total+kin.     4.724       4.983       4.317       0.464       0.328      -0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24892092 eV

  energy  without entropy=     -460.99160929  energy(sigma->0) =     -461.12026510
 
 d Force =-0.6225418E-01[-0.788E-01,-0.457E-01]  d Energy =-0.6222944E-01-0.247E-04
 d Force =-0.2000134E+00[-0.235E+00,-0.165E+00]  d Ewald  =-0.2000217E+00 0.838E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.248921  see above
  kinetic energy EKIN   =         8.694881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.15 K)
  nose potential ES     =        -8.786843
  nose kinetic   EPS    =         0.008194
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332689 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.5680
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        804.10        797.03

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0601: real time    6.4406


--------------------------------------- Iteration   1196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1253
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5699: real time    1.5703
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7462: real time    1.7914

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5767516E-01  (-0.1078774E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635495 magnetization 

  free energy =  -0.461191245725E+03  energy without entropy=  -0.460934382819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0480: real time    1.0484
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2632

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5713728E-05  (-0.5709630E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6627
  0.6627

  free energy =  -0.461191251438E+03  energy without entropy=  -0.460934389998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1050
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8935: real time    0.8940
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0160: real time    1.0265

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5387392E-08  (-0.8754030E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635648 magnetization 

  free energy =  -0.461191251444E+03  energy without entropy=  -0.460934389397E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.52316  -627.55001  -625.76213     1.62395     1.27853     1.85546
  Hartree     4.10153     4.81895     5.46311    -0.01845     0.11406     0.24609
  E(xc)    -439.64013  -439.65535  -439.59477    -0.01006    -0.03943     0.02449
  Local      23.50996    22.71272    21.05008    -0.37979    -0.99510    -0.62973
  n-local   377.50625   377.50625   377.50625     0.00000     0.00000     0.00000
  augment    17.16793    17.16793    17.16793     0.00000     0.00000     0.00000
  Kinetic   622.39714   623.08196   619.65530    -0.25677     0.68525    -1.01303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60803    10.17095     7.57428     0.95888     1.04330     0.48327
  in kB       3.01692     3.19367     2.37832     0.30109     0.32760     0.15175
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.67 kB
  Total+kin.     4.736       4.980       4.300       0.445       0.333      -0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19125144 eV

  energy  without entropy=     -460.93438940  energy(sigma->0) =     -461.06282042
 
 d Force =-0.5765684E-01[-0.739E-01,-0.414E-01]  d Energy =-0.5766948E-01 0.126E-04
 d Force =-0.1905535E+00[-0.225E+00,-0.156E+00]  d Ewald  =-0.1905615E+00 0.798E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.191251  see above
  kinetic energy EKIN   =         8.592449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.96 K)
  nose potential ES     =        -8.736178
  nose kinetic   EPS    =         0.002954
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332027 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5635
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        804.53        796.45

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9794: real time    6.3680


--------------------------------------- Iteration   1197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4263: real time    1.4265
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6020: real time    1.6410

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.5235995E-01  (-0.9744478E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0637483 magnetization 

  free energy =  -0.461138891490E+03  energy without entropy=  -0.460882414731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0476: real time    1.0478
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2323: real time    1.2518

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3607732E-05  (-0.3592108E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0637569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6046
  0.6046

  free energy =  -0.461138895098E+03  energy without entropy=  -0.460882419042E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1296
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8218: real time    0.8220
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9517: real time    0.9798

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.4853064E-08  (-0.7201161E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0637569 magnetization 

  free energy =  -0.461138895093E+03  energy without entropy=  -0.460882418378E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48842  -627.39754  -625.76987     1.60745     1.28918     1.91351
  Hartree     4.11659     4.90997     5.48136    -0.00673     0.12476     0.26621
  E(xc)    -439.64681  -439.66591  -439.60280    -0.00729    -0.03979     0.02215
  Local      23.44800    22.49063    21.02222    -0.33010    -1.02934    -0.72385
  n-local   377.53704   377.53704   377.53704     0.00000     0.00000     0.00000
  augment    17.16944    17.16944    17.16944     0.00000     0.00000     0.00000
  Kinetic   622.47273   623.06484   619.69993    -0.30510     0.70084    -0.96629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69708    10.19699     7.62583     0.95821     1.04565     0.51173
  in kB       3.04488     3.20185     2.39451     0.30088     0.32833     0.16068
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.67 kB
  Total+kin.     4.748       4.977       4.287       0.426       0.339      -0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13889509 eV

  energy  without entropy=     -460.88241838  energy(sigma->0) =     -461.01065674
 
 d Force =-0.5237525E-01[-0.685E-01,-0.363E-01]  d Energy =-0.5235635E-01-0.189E-04
 d Force =-0.1794672E+00[-0.214E+00,-0.145E+00]  d Ewald  =-0.1794748E+00 0.755E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.138895  see above
  kinetic energy EKIN   =         8.518842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.68 K)
  nose potential ES     =        -8.711758
  nose kinetic   EPS    =         0.000226
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331586 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5729
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        804.06        796.05

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.7704: real time    6.1565


--------------------------------------- Iteration   1198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5709: real time    1.5711
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7466: real time    1.7854

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4657050E-01  (-0.1110263E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0639056 magnetization 

  free energy =  -0.461092324600E+03  energy without entropy=  -0.460836161258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0274
     EDDAV:  cpu time    1.0454: real time    1.0457
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2352: real time    1.2588

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8327243E-05  (-0.8314785E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0639154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.461092332927E+03  energy without entropy=  -0.460836171004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9140: real time    0.9142
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0377: real time    1.0544

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3537161E-07  (-0.1211707E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0639154 magnetization 

  free energy =  -0.461092332963E+03  energy without entropy=  -0.460836169405E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45710  -627.24375  -625.78791     1.59211     1.29853     1.96206
  Hartree     4.12878     5.00081     5.49635     0.00519     0.13339     0.28516
  E(xc)    -439.65221  -439.67372  -439.60915    -0.00460    -0.03998     0.01981
  Local      23.39779    22.27046    21.00367    -0.28255    -1.05230    -0.81487
  n-local   377.56072   377.56072   377.56072     0.00000     0.00000     0.00000
  augment    17.17069    17.17069    17.17069     0.00000     0.00000     0.00000
  Kinetic   622.53614   623.03331   619.75481    -0.35020     0.71206    -0.91757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77332    10.20704     7.67770     0.95996     1.05169     0.53457
  in kB       3.06882     3.20501     2.41079     0.30143     0.33023     0.16786
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.67 kB
  Total+kin.     4.764       4.975       4.281       0.407       0.345      -0.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09233296 eV

  energy  without entropy=     -460.83616941  energy(sigma->0) =     -460.96425118
 
 d Force =-0.4657653E-01[-0.625E-01,-0.307E-01]  d Energy =-0.4656213E-01-0.144E-04
 d Force =-0.1670723E+00[-0.201E+00,-0.133E+00]  d Ewald  =-0.1670797E+00 0.745E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.092333  see above
  kinetic energy EKIN   =         8.475698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.34 K)
  nose potential ES     =        -8.715402
  nose kinetic   EPS    =         0.000695
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331342 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5666
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        804.02        795.94

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    6.0084: real time    6.3877


--------------------------------------- Iteration   1199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5441: real time    1.5444
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7199: real time    1.7610

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4038227E-01  (-0.9831585E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0640363 magnetization 

  free energy =  -0.461051950658E+03  energy without entropy=  -0.460796025420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0591: real time    1.0596
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6250718E-05  (-0.6249576E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0640407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6724
  0.6724

  free energy =  -0.461051956909E+03  energy without entropy=  -0.460796030970E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1079
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9166: real time    0.9168
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0394: real time    1.0534

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1232047E-07  (-0.9524550E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0640407 magnetization 

  free energy =  -0.461051956921E+03  energy without entropy=  -0.460796031595E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2939: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.42934  -627.08990  -625.81582     1.57809     1.30641     2.00049
  Hartree     4.13787     5.09095     5.50865     0.01728     0.13990     0.30274
  E(xc)    -439.65700  -439.67900  -439.61433    -0.00201    -0.03998     0.01751
  Local      23.35971    22.05361    20.99404    -0.23779    -1.06393    -0.90232
  n-local   377.58205   377.58205   377.58205     0.00000     0.00000     0.00000
  augment    17.17166    17.17166    17.17166     0.00000     0.00000     0.00000
  Kinetic   622.58659   622.98850   619.81880    -0.39193     0.71887    -0.86705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84006    10.20638     7.73357     0.96364     1.06128     0.55136
  in kB       3.08978     3.20480     2.42834     0.30258     0.33324     0.17313
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.68 kB
  Total+kin.     4.782       4.976       4.282       0.389       0.350      -0.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05195692 eV

  energy  without entropy=     -460.79603159  energy(sigma->0) =     -460.92399426
 
 d Force =-0.4037384E-01[-0.562E-01,-0.245E-01]  d Energy =-0.4037604E-01 0.220E-05
 d Force =-0.1536777E+00[-0.187E+00,-0.120E+00]  d Ewald  =-0.1536855E+00 0.780E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.051957  see above
  kinetic energy EKIN   =         8.464116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.98 K)
  nose potential ES     =        -8.748174
  nose kinetic   EPS    =         0.004724
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331291 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3781: real time    0.5673
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.79        796.17

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9981: real time    6.3717


--------------------------------------- Iteration   1200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4909: real time    1.4911
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6661: real time    1.7057

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.3392217E-01  (-0.8777101E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0641334 magnetization 

  free energy =  -0.461018034735E+03  energy without entropy=  -0.460762268477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0686: real time    1.0689
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3944658E-05  (-0.3907704E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0641308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.461018038680E+03  energy without entropy=  -0.460762275360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8463: real time    0.8465
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9716: real time    0.9908

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1980061E-07  (-0.8827934E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0641308 magnetization 

  free energy =  -0.461018038660E+03  energy without entropy=  -0.460762272233E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.40520  -626.93722  -625.85304     1.56547     1.31273     2.02819
  Hartree     4.14391     5.18000     5.51773     0.02972     0.14417     0.31891
  E(xc)    -439.66161  -439.68207  -439.61875     0.00048    -0.03971     0.01523
  Local      23.33381    21.84113    20.99399    -0.19676    -1.06417    -0.98583
  n-local   377.59747   377.59747   377.59747     0.00000     0.00000     0.00000
  augment    17.17235    17.17235    17.17235     0.00000     0.00000     0.00000
  Kinetic   622.62281   622.93194   619.89097    -0.43031     0.72133    -0.81492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.89205    10.19210     7.78923     0.96861     1.07436     0.56159
  in kB       3.10610     3.20031     2.44581     0.30414     0.33735     0.17634
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.69 kB
  Total+kin.     4.804       4.979       4.289       0.371       0.356      -0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01803866 eV

  energy  without entropy=     -460.76227223  energy(sigma->0) =     -460.89015545
 
 d Force =-0.3392579E-01[-0.497E-01,-0.181E-01]  d Energy =-0.3391826E-01-0.753E-05
 d Force =-0.1395983E+00[-0.173E+00,-0.106E+00]  d Ewald  =-0.1396054E+00 0.713E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.018039  see above
  kinetic energy EKIN   =         8.484631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.61 K)
  nose potential ES     =        -8.810360
  nose kinetic   EPS    =         0.012309
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331460 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5846
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        803.63        795.74

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    5.8812: real time    6.2734


--------------------------------------- Iteration   1201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5500: real time    1.5503
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7258: real time    1.7680

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2738665E-01  (-0.9276700E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0641935 magnetization 

  free energy =  -0.460990652030E+03  energy without entropy=  -0.460734968828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0376: real time    1.0379
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2194: real time    1.2473

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6978843E-05  (-0.6960858E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0641896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.460990659009E+03  energy without entropy=  -0.460734972368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1106
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8772: real time    0.8774
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0017: real time    1.0171

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3865443E-07  (-0.1194683E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0641896 magnetization 

  free energy =  -0.460990659048E+03  energy without entropy=  -0.460734973990E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38462  -626.78685  -625.89884     1.55433     1.31745     2.04457
  Hartree     4.14698     5.26725     5.52435     0.04246     0.14619     0.33359
  E(xc)    -439.66609  -439.68316  -439.62253     0.00286    -0.03913     0.01290
  Local      23.31979    21.63443    21.00270    -0.16003    -1.05328    -1.06499
  n-local   377.60253   377.60253   377.60253     0.00000     0.00000     0.00000
  augment    17.17280    17.17280    17.17280     0.00000     0.00000     0.00000
  Kinetic   622.64438   622.86533   619.97005    -0.46517     0.71953    -0.76130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92429    10.16084     7.83957     0.97445     1.09076     0.56478
  in kB       3.11622     3.19050     2.46162     0.30598     0.34250     0.17734
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.70 kB
  Total+kin.     4.826       4.984       4.302       0.353       0.362      -0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99065905 eV

  energy  without entropy=     -460.73497399  energy(sigma->0) =     -460.86281652
 
 d Force =-0.2736772E-01[-0.432E-01,-0.115E-01]  d Energy =-0.2737961E-01 0.119E-04
 d Force =-0.1251454E+00[-0.159E+00,-0.918E-01]  d Ewald  =-0.1251525E+00 0.712E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.990659  see above
  kinetic energy EKIN   =         8.537237
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.25 K)
  nose potential ES     =        -8.901455
  nose kinetic   EPS    =         0.023061
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331816 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5698
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.79        796.21

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9421: real time    6.3228


--------------------------------------- Iteration   1202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6136: real time    1.6138
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7899: real time    1.8291

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2073893E-01  (-0.9552249E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0642165 magnetization 

  free energy =  -0.460969920077E+03  energy without entropy=  -0.460714239879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0646: real time    1.0648
       DOS:  cpu time    0.0026: real time    0.0043
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2744

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.6991550E-05  (-0.6970895E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0642088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737

  free energy =  -0.460969927069E+03  energy without entropy=  -0.460714250660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1105
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    0.9950: real time    0.9952
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1170: real time    1.1347

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1922945E-07  (-0.1167206E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0642088 magnetization 

  free energy =  -0.460969927088E+03  energy without entropy=  -0.460714247386E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.36749  -626.63982  -625.95236     1.54467     1.32060     2.04904
  Hartree     4.14713     5.35267     5.52808     0.05561     0.14601     0.34673
  E(xc)    -439.67003  -439.68241  -439.62551     0.00514    -0.03827     0.01047
  Local      23.31730    21.43398    21.02050    -0.12835    -1.03170    -1.13951
  n-local   377.60075   377.60075   377.60075     0.00000     0.00000     0.00000
  augment    17.17295    17.17295    17.17295     0.00000     0.00000     0.00000
  Kinetic   622.65020   622.79064   620.05504    -0.49654     0.71363    -0.70625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93931    10.11727     7.88796     0.98054     1.11027     0.56047
  in kB       3.12094     3.17682     2.47682     0.30789     0.34862     0.17599
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.72 kB
  Total+kin.     4.850       4.991       4.320       0.335       0.367      -0.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96992709 eV

  energy  without entropy=     -460.71424739  energy(sigma->0) =     -460.84208724
 
 d Force =-0.2074439E-01[-0.366E-01,-0.489E-02]  d Energy =-0.2073196E-01-0.124E-04
 d Force =-0.1106265E+00[-0.144E+00,-0.771E-01]  d Ewald  =-0.1106336E+00 0.710E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.969927  see above
  kinetic energy EKIN   =         8.621461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.86 K)
  nose potential ES     =        -9.020158
  nose kinetic   EPS    =         0.036226
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332398 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3807: real time    0.5764
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        804.14        796.09

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.1630: real time    6.5442


--------------------------------------- Iteration   1203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5630: real time    1.5632
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7806

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1419289E-01  (-0.9517164E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0641971 magnetization 

  free energy =  -0.460955734179E+03  energy without entropy=  -0.460699995028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1127
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0586: real time    1.0590
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7339114E-05  (-0.7314170E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0641846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.460955741518E+03  energy without entropy=  -0.460699998726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8662: real time    0.8664
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9915: real time    1.0095

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.4293088E-07  (-0.1273482E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0641846 magnetization 

  free energy =  -0.460955741561E+03  energy without entropy=  -0.460700001337E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.35364  -626.49712  -626.01255     1.53653     1.32225     2.04105
  Hartree     4.14475     5.43559     5.52976     0.06910     0.14373     0.35831
  E(xc)    -439.67269  -439.67994  -439.62741     0.00731    -0.03720     0.00794
  Local      23.32532    21.24097    21.04628    -0.10222    -1.00005    -1.20921
  n-local   377.59173   377.59173   377.59173     0.00000     0.00000     0.00000
  augment    17.17277    17.17277    17.17277     0.00000     0.00000     0.00000
  Kinetic   622.64022   622.70975   620.14451    -0.52427     0.70390    -0.64973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93697    10.06225     7.93359     0.98645     1.13262     0.54835
  in kB       3.12020     3.15954     2.49114     0.30974     0.35564     0.17218
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.74 kB
  Total+kin.     4.875       5.001       4.343       0.317       0.372      -0.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95574156 eV

  energy  without entropy=     -460.70000134  energy(sigma->0) =     -460.82787145
 
 d Force =-0.1419311E-01[-0.302E-01, 0.183E-02]  d Energy =-0.1418553E-01-0.758E-05
 d Force =-0.9635215E-01[-0.130E+00,-0.626E-01]  d Ewald  =-0.9635911E-01 0.696E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.955742  see above
  kinetic energy EKIN   =         8.736228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.43 K)
  nose potential ES     =        -9.164392
  nose kinetic   EPS    =         0.050741
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333164 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5830
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        804.57        795.16

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.9718: real time    6.3550


--------------------------------------- Iteration   1204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5521: real time    1.5524
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7279: real time    1.7659

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7960547E-02  (-0.9190877E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641401 magnetization 

  free energy =  -0.460947780971E+03  energy without entropy=  -0.460691919245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0469: real time    1.0471
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2601

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8206676E-05  (-0.8192540E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.460947789178E+03  energy without entropy=  -0.460691930783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8965: real time    0.8967
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0219: real time    1.0416

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5280117E-07  (-0.1214463E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641233 magnetization 

  free energy =  -0.460947789231E+03  energy without entropy=  -0.460691926648E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.34278  -626.35966  -626.07824     1.52991     1.32256     2.02007
  Hartree     4.13968     5.51582     5.52923     0.08302     0.13930     0.36813
  E(xc)    -439.67325  -439.67592  -439.62799     0.00933    -0.03594     0.00540
  Local      23.34349    21.05595    21.07972    -0.08225    -0.95892    -1.27376
  n-local   377.57193   377.57193   377.57193     0.00000     0.00000     0.00000
  augment    17.17228    17.17228    17.17228     0.00000     0.00000     0.00000
  Kinetic   622.61344   622.62502   620.23775    -0.54849     0.69066    -0.59171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91330     9.99393     7.97319     0.99151     1.15766     0.52814
  in kB       3.11277     3.13809     2.50358     0.31133     0.36350     0.16583
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.76 kB
  Total+kin.     4.901       5.013       4.371       0.299       0.377      -0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94778923 eV

  energy  without entropy=     -460.69192665  energy(sigma->0) =     -460.81985794
 
 d Force =-0.7935876E-02[-0.242E-01, 0.829E-02]  d Energy =-0.7952331E-02 0.165E-04
 d Force =-0.8261904E-01[-0.117E+00,-0.484E-01]  d Ewald  =-0.8262620E-01 0.716E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0134

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.947789  see above
  kinetic energy EKIN   =         8.879713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.89 K)
  nose potential ES     =        -9.331322
  nose kinetic   EPS    =         0.065320
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334078 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5921
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        804.49        794.77

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.9722: real time    6.4028


--------------------------------------- Iteration   1205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1241
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5901: real time    1.5903
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8099

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2140470E-02  (-0.9522763E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0640508 magnetization 

  free energy =  -0.460945648708E+03  energy without entropy=  -0.460689621268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0930: real time    1.0935
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2839: real time    1.3039

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6803022E-05  (-0.6777995E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0640275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.460945655511E+03  energy without entropy=  -0.460689622443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9502: real time    0.9504
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0619: real time    1.0929

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3140622E-07  (-0.1078661E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0640275 magnetization 

  free energy =  -0.460945655542E+03  energy without entropy=  -0.460689626315E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.33459  -626.22827  -626.14810     1.52478     1.32174     1.98565
  Hartree     4.13259     5.59281     5.52722     0.09736     0.13293     0.37619
  E(xc)    -439.67107  -439.67058  -439.62708     0.01115    -0.03451     0.00293
  Local      23.37027    20.87963    21.11964    -0.06893    -0.90931    -1.33301
  n-local   377.54392   377.54392   377.54392     0.00000     0.00000     0.00000
  augment    17.17154    17.17154    17.17154     0.00000     0.00000     0.00000
  Kinetic   622.57018   622.53893   620.33328    -0.56905     0.67433    -0.53208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.87135     9.91648     8.00894     0.99531     1.18518     0.49967
  in kB       3.09960     3.11377     2.51480     0.31253     0.37215     0.15690
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.79 kB
  Total+kin.     4.927       5.027       4.403       0.280       0.382      -0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94565554 eV

  energy  without entropy=     -460.68962631  energy(sigma->0) =     -460.81764093
 
 d Force =-0.2119013E-02[-0.186E-01, 0.144E-01]  d Energy =-0.2133688E-02 0.147E-04
 d Force =-0.6972032E-01[-0.104E+00,-0.350E-01]  d Ewald  =-0.6972725E-01 0.693E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.945656  see above
  kinetic energy EKIN   =         9.049340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.16 K)
  nose potential ES     =        -9.517406
  nose kinetic   EPS    =         0.078575
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335146 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5882
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        804.92        794.88

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    6.1642: real time    6.5865


--------------------------------------- Iteration   1206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1228
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5175: real time    1.5178
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6930: real time    1.7353

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3067692E-02  (-0.8365127E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0639295 magnetization 

  free energy =  -0.460948723203E+03  energy without entropy=  -0.460692495563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1941: real time    0.2524
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0497: real time    1.0499
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0054: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.3375: real time    1.3974

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4997098E-05  (-0.4947437E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0639069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587

  free energy =  -0.460948728200E+03  energy without entropy=  -0.460692504884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1138
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8561: real time    0.8564
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9835: real time    0.9989

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.6876235E-08  (-0.1025456E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0639069 magnetization 

  free energy =  -0.460948728207E+03  energy without entropy=  -0.460692499653E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.32865  -626.10370  -626.22066     1.52112     1.32006     1.93735
  Hartree     4.12344     5.66662     5.52377     0.11213     0.12466     0.38245
  E(xc)    -439.66589  -439.66422  -439.62462     0.01273    -0.03296     0.00058
  Local      23.40498    20.71185    21.16539    -0.06267    -0.85215    -1.38685
  n-local   377.51136   377.51136   377.51136     0.00000     0.00000     0.00000
  augment    17.17061    17.17061    17.17061     0.00000     0.00000     0.00000
  Kinetic   622.50978   622.45479   620.43015    -0.58604     0.65542    -0.47069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81415     9.83582     8.04450     0.99727     1.21503     0.46284
  in kB       3.08164     3.08844     2.52597     0.31314     0.38152     0.14533
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.81 kB
  Total+kin.     4.955       5.044       4.440       0.261       0.386      -0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94872821 eV

  energy  without entropy=     -460.69249965  energy(sigma->0) =     -460.82061393
 
 d Force = 0.3103913E-02[-0.137E-01, 0.199E-01]  d Energy = 0.3072665E-02 0.312E-04
 d Force =-0.5793832E-01[-0.933E-01,-0.226E-01]  d Ewald  =-0.5794549E-01 0.717E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.948728  see above
  kinetic energy EKIN   =         9.241706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.13 K)
  nose potential ES     =        -9.718457
  nose kinetic   EPS    =         0.089154
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336325 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5905
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        804.41        795.27

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    6.0066: real time    6.4322


--------------------------------------- Iteration   1207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1210
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5267: real time    1.5270
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7030: real time    1.7432

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.7662840E-02  (-0.8755506E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0637888 magnetization 

  free energy =  -0.460956391040E+03  energy without entropy=  -0.460699956849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1123
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2460: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5672535E-05  (-0.5649303E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0637578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.6609

  free energy =  -0.460956396713E+03  energy without entropy=  -0.460699956932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8718: real time    0.8720
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0005: real time    1.0176

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2765455E-07  (-0.1064961E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0637578 magnetization 

  free energy =  -0.460956396741E+03  energy without entropy=  -0.460699961266E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.32451  -625.98663  -626.29434     1.51892     1.31785     1.87485
  Hartree     4.11328     5.73679     5.51969     0.12724     0.11479     0.38700
  E(xc)    -439.65794  -439.65726  -439.62068     0.01403    -0.03136    -0.00170
  Local      23.44565    20.55297    21.21543    -0.06381    -0.78875    -1.43523
  n-local   377.47292   377.47292   377.47292     0.00000     0.00000     0.00000
  augment    17.16943    17.16943    17.16943     0.00000     0.00000     0.00000
  Kinetic   622.43276   622.37557   620.52653    -0.59932     0.63457    -0.40748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.74010     9.75230     8.07748     0.99706     1.24710     0.41745
  in kB       3.05839     3.06222     2.53632     0.31308     0.39159     0.13108
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.84 kB
  Total+kin.     4.982       5.065       4.481       0.242       0.391      -0.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95639674 eV

  energy  without entropy=     -460.69996127  energy(sigma->0) =     -460.82817900
 
 d Force = 0.7649296E-02[-0.952E-02, 0.248E-01]  d Energy = 0.7668534E-02-0.192E-04
 d Force =-0.4752196E-01[-0.836E-01,-0.115E-01]  d Ewald  =-0.4752907E-01 0.711E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.956397  see above
  kinetic energy EKIN   =         9.452581
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.69 K)
  nose potential ES     =        -9.929727
  nose kinetic   EPS    =         0.095889
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337653 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5833
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6395.94 KBytes
  max/ min on nodes  :        804.57        794.26

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.9492: real time    6.3392


--------------------------------------- Iteration   1208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5229: real time    1.5231
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6986: real time    1.7397

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1137406E-01  (-0.8041684E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636210 magnetization 

  free energy =  -0.460967770773E+03  energy without entropy=  -0.460711134594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0372: real time    1.0374
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2250: real time    1.2412

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4931393E-05  (-0.4902443E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0635925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.460967775705E+03  energy without entropy=  -0.460711144237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1180
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8735: real time    0.8737
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0046: real time    1.0203

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2152547E-07  (-0.9502194E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0635925 magnetization 

  free energy =  -0.460967775726E+03  energy without entropy=  -0.460711139069E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2965
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.32169  -625.87765  -626.36746     1.51815     1.31547     1.79794
  Hartree     4.10175     5.80320     5.51520     0.14272     0.10347     0.38960
  E(xc)    -439.64773  -439.65008  -439.61544     0.01506    -0.02973    -0.00395
  Local      23.49183    20.40284    21.26869    -0.07273    -0.72039    -1.47770
  n-local   377.42740   377.42740   377.42740     0.00000     0.00000     0.00000
  augment    17.16811    17.16811    17.16811     0.00000     0.00000     0.00000
  Kinetic   622.33854   622.30485   620.62157    -0.60906     0.61242    -0.34241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64672     9.66718     8.10657     0.99415     1.28125     0.36348
  in kB       3.02907     3.03549     2.54546     0.31216     0.40231     0.11413
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.87 kB
  Total+kin.     5.008       5.087       4.523       0.222       0.395      -0.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96777573 eV

  energy  without entropy=     -460.71113907  energy(sigma->0) =     -460.83945740
 
 d Force = 0.1140474E-01[-0.618E-02, 0.290E-01]  d Energy = 0.1137899E-01 0.258E-04
 d Force =-0.3868075E-01[-0.755E-01,-0.182E-02]  d Ewald  =-0.3868766E-01 0.691E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1450: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.967776  see above
  kinetic energy EKIN   =         9.676836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.65 K)
  nose potential ES     =       -10.146011
  nose kinetic   EPS    =         0.097944
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339006 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3809: real time    0.5856
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        804.84        794.73

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.9257: real time    6.3707


--------------------------------------- Iteration   1209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5153: real time    1.5157
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6916: real time    1.7313

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1422675E-01  (-0.8085493E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0634481 magnetization 

  free energy =  -0.460982002457E+03  energy without entropy=  -0.460725201912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0467: real time    1.0469
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.2366: real time    1.2562

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5474978E-05  (-0.5455021E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0634141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666

  free energy =  -0.460982007932E+03  energy without entropy=  -0.460725199609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1176
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8886: real time    0.8889
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9982: real time    1.0347

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3363448E-07  (-0.1052981E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0634141 magnetization 

  free energy =  -0.460982007966E+03  energy without entropy=  -0.460725205209E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.31968  -625.77727  -626.43824     1.51879     1.31334     1.70652
  Hartree     4.09023     5.86546     5.51102     0.15842     0.09109     0.39036
  E(xc)    -439.63608  -439.64302  -439.60916     0.01584    -0.02804    -0.00628
  Local      23.54111    20.26148    21.32355    -0.08952    -0.64873    -1.51427
  n-local   377.38340   377.38340   377.38340     0.00000     0.00000     0.00000
  augment    17.16667    17.16667    17.16667     0.00000     0.00000     0.00000
  Kinetic   622.22796   622.24606   620.71336    -0.61519     0.58976    -0.27537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54213     9.59130     8.13911     0.98834     1.31741     0.30096
  in kB       2.99622     3.01166     2.55567     0.31034     0.41367     0.09450
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.91 kB
  Total+kin.     5.033       5.113       4.569       0.202       0.399      -0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98200797 eV

  energy  without entropy=     -460.72520521  energy(sigma->0) =     -460.85360659
 
 d Force = 0.1423878E-01[-0.377E-02, 0.322E-01]  d Energy = 0.1423224E-01 0.654E-05
 d Force =-0.3160381E-01[-0.693E-01, 0.610E-02]  d Ewald  =-0.3161099E-01 0.718E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.982008  see above
  kinetic energy EKIN   =         9.908437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.85 K)
  nose potential ES     =       -10.361775
  nose kinetic   EPS    =         0.094934
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340412 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3778: real time    0.5771
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        805.20        794.53

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    6.0299: real time    6.4367


--------------------------------------- Iteration   1210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1315
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5850: real time    1.5854
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7610: real time    1.8117

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1614611E-01  (-0.9199769E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0632603 magnetization 

  free energy =  -0.460998154046E+03  energy without entropy=  -0.460741238152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0468: real time    1.0473
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2357: real time    1.2599

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8897057E-05  (-0.8857859E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0632277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957

  free energy =  -0.460998162943E+03  energy without entropy=  -0.460741251749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9666: real time    0.9668
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0926: real time    1.1133

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.7066456E-07  (-0.1642236E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0632277 magnetization 

  free energy =  -0.460998163014E+03  energy without entropy=  -0.460741246845E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0644
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.31799  -625.68588  -626.50487     1.52083     1.31189     1.60065
  Hartree     4.07831     5.92374     5.50757     0.17436     0.07779     0.38921
  E(xc)    -439.62376  -439.63611  -439.60212     0.01641    -0.02632    -0.00871
  Local      23.59310    20.12826    21.37844    -0.11440    -0.57521    -1.54474
  n-local   377.33648   377.33648   377.33648     0.00000     0.00000     0.00000
  augment    17.16518    17.16518    17.16518     0.00000     0.00000     0.00000
  Kinetic   622.10102   622.20236   620.80117    -0.61797     0.56722    -0.20635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42085     9.52253     8.17034     0.97922     1.35538     0.23007
  in kB       2.95814     2.99007     2.56548     0.30748     0.42559     0.07224
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.94 kB
  Total+kin.     5.055       5.142       4.615       0.181       0.403      -0.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99816301 eV

  energy  without entropy=     -460.74124685  energy(sigma->0) =     -460.86970493
 
 d Force = 0.1616903E-01[-0.220E-02, 0.345E-01]  d Energy = 0.1615505E-01 0.140E-04
 d Force =-0.2641999E-01[-0.650E-01, 0.122E-01]  d Ewald  =-0.2642742E-01 0.743E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.998163  see above
  kinetic energy EKIN   =        10.140651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.06 K)
  nose potential ES     =       -10.571306
  nose kinetic   EPS    =         0.087010
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341808 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3796: real time    0.5844
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        805.90        793.83

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    6.0808: real time    6.5055


--------------------------------------- Iteration   1211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1210
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4308: real time    1.4310
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6072: real time    1.6476

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1720021E-01  (-0.8287841E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0630663 magnetization 

  free energy =  -0.461015363153E+03  energy without entropy=  -0.460758417538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0484: real time    1.0487
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2583

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4037272E-05  (-0.3986904E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0630290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5867
  0.5867

  free energy =  -0.461015367190E+03  energy without entropy=  -0.460758412673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8617: real time    0.8621
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9884: real time    1.0076

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1390572E-07  (-0.9668652E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0630290 magnetization 

  free energy =  -0.461015367176E+03  energy without entropy=  -0.460758419462E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.31617  -625.60381  -626.56556     1.52426     1.31159     1.48060
  Hartree     4.06748     5.97726     5.50564     0.19045     0.06397     0.38630
  E(xc)    -439.61135  -439.62924  -439.59463     0.01672    -0.02463    -0.01120
  Local      23.64518    20.00354    21.43155    -0.14730    -0.50163    -1.56915
  n-local   377.28199   377.28199   377.28199     0.00000     0.00000     0.00000
  augment    17.16361    17.16361    17.16361     0.00000     0.00000     0.00000
  Kinetic   621.95933   622.17644   620.88308    -0.61750     0.54569    -0.13538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27858     9.45831     8.19418     0.96663     1.39500     0.15116
  in kB       2.91347     2.96990     2.57297     0.30352     0.43803     0.04746
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.97 kB
  Total+kin.     5.071       5.170       4.659       0.161       0.407      -0.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01536718 eV

  energy  without entropy=     -460.75841946  energy(sigma->0) =     -460.88689332
 
 d Force = 0.1719573E-01[-0.156E-02, 0.360E-01]  d Energy = 0.1720416E-01-0.844E-05
 d Force =-0.2320901E-01[-0.627E-01, 0.162E-01]  d Ewald  =-0.2321634E-01 0.732E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.015367  see above
  kinetic energy EKIN   =        10.366174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.07 K)
  nose potential ES     =       -10.768874
  nose kinetic   EPS    =         0.074882
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343184 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3796: real time    0.5659
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        805.39        793.87

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.8216: real time    6.1947


--------------------------------------- Iteration   1212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5278: real time    1.5282
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7042: real time    1.7457

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1724287E-01  (-0.8196944E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628624 magnetization 

  free energy =  -0.461032610062E+03  energy without entropy=  -0.460775729450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0478: real time    1.0481
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2434: real time    1.2592

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5455173E-05  (-0.5422238E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042

  free energy =  -0.461032615517E+03  energy without entropy=  -0.460775741285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9209: real time    0.9212
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0475: real time    1.0661

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1560011E-07  (-0.1119400E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628275 magnetization 

  free energy =  -0.461032615533E+03  energy without entropy=  -0.460775735500E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.31379  -625.53122  -626.61851     1.52907     1.31289     1.34680
  Hartree     4.05701     6.02668     5.50563     0.20663     0.04994     0.38145
  E(xc)    -439.59902  -439.62218  -439.58708     0.01675    -0.02303    -0.01371
  Local      23.69719    19.88607    21.48135    -0.18810    -0.42962    -1.58713
  n-local   377.22783   377.22783   377.22783     0.00000     0.00000     0.00000
  augment    17.16201    17.16201    17.16201     0.00000     0.00000     0.00000
  Kinetic   621.80354   622.17113   620.95834    -0.61403     0.52570    -0.06269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12328     9.40882     8.21808     0.95030     1.43588     0.06471
  in kB       2.86470     2.95436     2.58047     0.29840     0.45086     0.02032
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.99 kB
  Total+kin.     5.081       5.200       4.701       0.140       0.411      -0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03261553 eV

  energy  without entropy=     -460.77573550  energy(sigma->0) =     -460.90417552
 
 d Force = 0.1726448E-01[-0.188E-02, 0.364E-01]  d Energy = 0.1724836E-01 0.161E-04
 d Force =-0.2199636E-01[-0.623E-01, 0.183E-01]  d Ewald  =-0.2200395E-01 0.759E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.032616  see above
  kinetic energy EKIN   =        10.577301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.63 K)
  nose potential ES     =       -10.948916
  nose kinetic   EPS    =         0.059783
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344448 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3783: real time    0.6145
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        804.92        793.63

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    5.9881: real time    6.4233


--------------------------------------- Iteration   1213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1223
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8842: real time    0.8844
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.0604: real time    1.1025

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1639979E-01  (-0.7818507E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0626566 magnetization 

  free energy =  -0.461049015303E+03  energy without entropy=  -0.460792333454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1153: real time    1.1157
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.3075: real time    1.3269

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.2339477E-05  (-0.2283093E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0626211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6344
  0.6344

  free energy =  -0.461049017643E+03  energy without entropy=  -0.460792325123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8277: real time    0.8279
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9548: real time    0.9712

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.6106029E-07  (-0.6924827E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0626211 magnetization 

  free energy =  -0.461049017582E+03  energy without entropy=  -0.460792332720E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0696: real time    0.0696
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.31054  -625.46822  -626.66206     1.53527     1.31623     1.19993
  Hartree     4.04887     6.07107     5.50806     0.22276     0.03607     0.37486
  E(xc)    -439.58685  -439.61485  -439.57999     0.01646    -0.02147    -0.01616
  Local      23.74591    19.77643    21.52635    -0.23653    -0.36085    -1.59881
  n-local   377.17389   377.17389   377.17389     0.00000     0.00000     0.00000
  augment    17.16038    17.16038    17.16038     0.00000     0.00000     0.00000
  Kinetic   621.63636   622.18791   621.02520    -0.60786     0.50788     0.01157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95653     9.37512     8.24033     0.93009     1.47786    -0.02861
  in kB       2.81235     2.94378     2.58746     0.29205     0.46405    -0.00898
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.02 kB
  Total+kin.     5.084       5.229       4.739       0.120       0.415      -0.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04901758 eV

  energy  without entropy=     -460.79233272  energy(sigma->0) =     -460.92067515
 
 d Force = 0.1638801E-01[-0.311E-02, 0.359E-01]  d Energy = 0.1640205E-01-0.140E-04
 d Force =-0.2270522E-01[-0.638E-01, 0.183E-01]  d Ewald  =-0.2271272E-01 0.750E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.049018  see above
  kinetic energy EKIN   =        10.766285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.50 K)
  nose potential ES     =       -11.106227
  nose kinetic   EPS    =         0.043348
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345612 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3806: real time    0.5974
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6394.14 KBytes
  max/ min on nodes  :        804.45        793.83

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    5.3216: real time    5.7194


--------------------------------------- Iteration   1214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1211
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.3789: real time    1.3792
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5567: real time    1.5957

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.1453385E-01  (-0.8225137E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624568 magnetization 

  free energy =  -0.461063551488E+03  energy without entropy=  -0.460807199879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1127
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0241: real time    1.0250
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2131: real time    1.2327

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.3281341E-05  (-0.3241308E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.461063554769E+03  energy without entropy=  -0.460807208359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8353: real time    0.8356
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9585: real time    0.9845

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1433091E-07  (-0.7103909E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624249 magnetization 

  free energy =  -0.461063554755E+03  energy without entropy=  -0.460807202908E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.30621  -625.41474  -626.69467     1.54286     1.32202     1.04089
  Hartree     4.04174     6.11120     5.51360     0.23876     0.02266     0.36659
  E(xc)    -439.57495  -439.60728  -439.57381     0.01588    -0.01995    -0.01856
  Local      23.79199    19.67343    21.56463    -0.29214    -0.29683    -1.60411
  n-local   377.11592   377.11592   377.11592     0.00000     0.00000     0.00000
  augment    17.15882    17.15882    17.15882     0.00000     0.00000     0.00000
  Kinetic   621.45936   622.22819   621.08334    -0.59940     0.49268     0.08699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77518     9.35405     8.25635     0.90595     1.52058    -0.12819
  in kB       2.75540     2.93717     2.59249     0.28447     0.47746    -0.04025
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.03 kB
  Total+kin.     5.078       5.256       4.770       0.101       0.419      -0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06355475 eV

  energy  without entropy=     -460.80720291  energy(sigma->0) =     -460.93537883
 
 d Force = 0.1456000E-01[-0.532E-02, 0.344E-01]  d Energy = 0.1453717E-01 0.228E-04
 d Force =-0.2519001E-01[-0.669E-01, 0.165E-01]  d Ewald  =-0.2519781E-01 0.780E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.063555  see above
  kinetic energy EKIN   =        10.925695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.46 K)
  nose potential ES     =       -11.236147
  nose kinetic   EPS    =         0.027443
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346563 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3783: real time    0.5750
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        803.83        794.49

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.7105: real time    6.0982


--------------------------------------- Iteration   1215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1426
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5375: real time    1.5380
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7136: real time    1.7764

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1194115E-01  (-0.9651789E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0622668 magnetization 

  free energy =  -0.461075495921E+03  energy without entropy=  -0.460819634765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0355: real time    1.0359
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2134: real time    1.2427

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5306275E-05  (-0.5283696E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0622349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.461075501227E+03  energy without entropy=  -0.460819633341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1050
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8380: real time    0.8384
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9614: real time    0.9716

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1413036E-07  (-0.9951237E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0622349 magnetization 

  free energy =  -0.461075501241E+03  energy without entropy=  -0.460819638847E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.30075  -625.37065  -626.71499     1.55187     1.33062     0.87081
  Hartree     4.03772     6.14595     5.52251     0.25455     0.01025     0.35679
  E(xc)    -439.56376  -439.59957  -439.56884     0.01508    -0.01856    -0.02092
  Local      23.83228    19.57798    21.59501    -0.35446    -0.23907    -1.60311
  n-local   377.07188   377.07188   377.07188     0.00000     0.00000     0.00000
  augment    17.15730    17.15730    17.15730     0.00000     0.00000     0.00000
  Kinetic   621.27606   622.29160   621.13155    -0.58912     0.48045     0.16318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59923     9.36300     8.28291     0.87791     1.56369    -0.23325
  in kB       2.70015     2.93998     2.60083     0.27566     0.49100    -0.07324
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      5.05 kB
  Total+kin.     5.067       5.285       4.798       0.082       0.424      -0.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07550124 eV

  energy  without entropy=     -460.81963885  energy(sigma->0) =     -460.94757004
 
 d Force = 0.1191229E-01[-0.819E-02, 0.320E-01]  d Energy = 0.1194649E-01-0.342E-04
 d Force =-0.2922365E-01[-0.715E-01, 0.130E-01]  d Ewald  =-0.2923167E-01 0.803E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2148


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.075501  see above
  kinetic energy EKIN   =        11.048952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.29 K)
  nose potential ES     =       -11.334744
  nose kinetic   EPS    =         0.013936
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347357 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.5806
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        803.63        794.18

    ORTHCH:  cpu time    0.1016: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time    5.8654: real time    6.2901


--------------------------------------- Iteration   1216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1219
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5806: real time    1.5811
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7567: real time    1.7980

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.8531255E-02  (-0.1016884E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0620903 magnetization 

  free energy =  -0.461084032482E+03  energy without entropy=  -0.460828815990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1056
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0319: real time    1.0321
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2202: real time    1.2316

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.6521940E-05  (-0.6479474E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0620688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.461084039004E+03  energy without entropy=  -0.460828829925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1005
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9840: real time    0.9843
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1041: real time    1.1144

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3584455E-07  (-0.1078044E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0620688 magnetization 

  free energy =  -0.461084039040E+03  energy without entropy=  -0.460828824157E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.29423  -625.33569  -626.72195     1.56230     1.34235     0.69100
  Hartree     4.03511     6.17617     5.53554     0.27009    -0.00107     0.34549
  E(xc)    -439.55363  -439.59190  -439.56531     0.01414    -0.01740    -0.02324
  Local      23.86806    19.48902    21.61563    -0.42294    -0.18851    -1.59570
  n-local   377.02791   377.02791   377.02791     0.00000     0.00000     0.00000
  augment    17.15596    17.15596    17.15596     0.00000     0.00000     0.00000
  Kinetic   621.08857   622.37795   621.17027    -0.57734     0.47117     0.23949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.41625     9.38792     8.30656     0.84625     1.60654    -0.34296
  in kB       2.64270     2.94780     2.60826     0.26572     0.50445    -0.10769
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      5.06 kB
  Total+kin.     5.045       5.309       4.819       0.064       0.429      -0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08403904 eV

  energy  without entropy=     -460.82882416  energy(sigma->0) =     -460.95643160
 
 d Force = 0.8554629E-02[-0.118E-01, 0.289E-01]  d Energy = 0.8537799E-02 0.168E-04
 d Force =-0.3450895E-01[-0.772E-01, 0.815E-02]  d Ewald  =-0.3451731E-01 0.837E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2135


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.084039  see above
  kinetic energy EKIN   =        11.130710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.83 K)
  nose potential ES     =       -11.398981
  nose kinetic   EPS    =         0.004459
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347851 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3779: real time    0.5633
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        804.18        793.95

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time    6.0698: real time    6.4328


--------------------------------------- Iteration   1217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5340: real time    1.5343
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7101: real time    1.7489

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.4684460E-02  (-0.1079830E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619433 magnetization 

  free energy =  -0.461088723465E+03  energy without entropy=  -0.460834322170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2756

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5934620E-05  (-0.5880296E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5866
  0.5866

  free energy =  -0.461088729399E+03  energy without entropy=  -0.460834320475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1110
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9192: real time    0.9195
       DOS:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0331: real time    1.0602

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3292371E-09  (-0.1188185E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619231 magnetization 

  free energy =  -0.461088729400E+03  energy without entropy=  -0.460834326987E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.28694  -625.30951  -626.71473     1.57418     1.35742     0.50300
  Hartree     4.03609     6.20076     5.55250     0.28524    -0.01087     0.33290
  E(xc)    -439.54477  -439.58473  -439.56331     0.01308    -0.01657    -0.02551
  Local      23.89643    19.40777    21.62593    -0.49688    -0.14623    -1.58210
  n-local   376.98881   376.98881   376.98881     0.00000     0.00000     0.00000
  augment    17.15479    17.15479    17.15479     0.00000     0.00000     0.00000
  Kinetic   620.90065   622.48542   621.19890    -0.56436     0.46487     0.31551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23357     9.43180     8.33139     0.81126     1.64861    -0.45620
  in kB       2.58534     2.96158     2.61605     0.25474     0.51766    -0.14325
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      5.06 kB
  Total+kin.     5.014       5.329       4.832       0.048       0.434      -0.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08872940 eV

  energy  without entropy=     -460.83432699  energy(sigma->0) =     -460.96152819
 
 d Force = 0.4670921E-02[-0.158E-01, 0.251E-01]  d Energy = 0.4690359E-02-0.194E-04
 d Force =-0.4067083E-01[-0.835E-01, 0.221E-02]  d Ewald  =-0.4067931E-01 0.848E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2140


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088729  see above
  kinetic energy EKIN   =        11.167285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.96 K)
  nose potential ES     =       -11.426843
  nose kinetic   EPS    =         0.000179
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348109 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3783: real time    0.5716
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        803.98        792.93

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time    5.9900: real time    6.3942


--------------------------------------- Iteration   1218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1256
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5869: real time    1.5871
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7631: real time    1.8081

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5263309E-03  (-0.1152391E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618147 magnetization 

  free energy =  -0.461089255730E+03  energy without entropy=  -0.460835820450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1140
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0711: real time    1.0714
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5744543E-05  (-0.5720083E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0617989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.461089261475E+03  energy without entropy=  -0.460835832105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8975: real time    0.8978
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0234: real time    1.0385

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2483512E-07  (-0.1041151E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0617989 magnetization 

  free energy =  -0.461089261499E+03  energy without entropy=  -0.460835828152E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.27930  -625.29171  -626.69286     1.58751     1.37597     0.30850
  Hartree     4.03876     6.22088     5.57396     0.29990    -0.01892     0.31907
  E(xc)    -439.53688  -439.57887  -439.56271     0.01189    -0.01608    -0.02771
  Local      23.91918    19.33319    21.62448    -0.57542    -0.11293    -1.56230
  n-local   376.94295   376.94295   376.94295     0.00000     0.00000     0.00000
  augment    17.15379    17.15379    17.15379     0.00000     0.00000     0.00000
  Kinetic   620.71463   622.61189   621.21814    -0.55042     0.46121     0.39066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04164     9.48063     8.34626     0.77346     1.68924    -0.57180
  in kB       2.52507     2.97691     2.62072     0.24287     0.53042    -0.17954
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.34 kB
  total pressure  =      5.05 kB
  Total+kin.     4.970       5.340       4.833       0.033       0.440      -0.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08926150 eV

  energy  without entropy=     -460.83582815  energy(sigma->0) =     -460.96254483
 
 d Force = 0.5248887E-03[-0.200E-01, 0.210E-01]  d Energy = 0.5320999E-03-0.721E-05
 d Force =-0.4730562E-01[-0.902E-01,-0.439E-02]  d Ewald  =-0.4731400E-01 0.839E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.089261  see above
  kinetic energy EKIN   =        11.156979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.64 K)
  nose potential ES     =       -11.417429
  nose kinetic   EPS    =         0.001640
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348072 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5710
    FEWALD:  cpu time    0.0241: real time    0.0246

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        804.41        792.77

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0376: real time    6.4244


--------------------------------------- Iteration   1219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1227
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4813: real time    1.4815
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6573: real time    1.6995

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3804191E-02  (-0.1213670E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0617089 magnetization 

  free energy =  -0.461085457283E+03  energy without entropy=  -0.460833141714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1133
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0366: real time    1.0369
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2139: real time    1.2445

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4726695E-05  (-0.4678252E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0617025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087

  free energy =  -0.461085462010E+03  energy without entropy=  -0.460833141275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8766: real time    0.8770
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0015: real time    1.0185

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.2089382E-07  (-0.1050046E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0617025 magnetization 

  free energy =  -0.461085461989E+03  energy without entropy=  -0.460833147386E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.27190  -625.28181  -626.65616     1.60232     1.39806     0.10928
  Hartree     4.04503     6.23519     5.59950     0.31398    -0.02495     0.30430
  E(xc)    -439.52971  -439.57527  -439.56295     0.01056    -0.01591    -0.02985
  Local      23.93417    19.26720    21.61106    -0.65778    -0.08918    -1.53677
  n-local   376.91245   376.91245   376.91245     0.00000     0.00000     0.00000
  augment    17.15304    17.15304    17.15304     0.00000     0.00000     0.00000
  Kinetic   620.53403   622.75424   621.22842    -0.53567     0.45999     0.46456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86562     9.55355     8.37387     0.73341     1.72800    -0.68847
  in kB       2.46980     2.99981     2.62939     0.23029     0.54259    -0.21618
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.33 kB
  total pressure  =      5.03 kB
  Total+kin.     4.920       5.348       4.829       0.020       0.446      -0.391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08546199 eV

  energy  without entropy=     -460.83314739  energy(sigma->0) =     -460.95930469
 
 d Force =-0.3771311E-02[-0.242E-01, 0.167E-01]  d Energy =-0.3799510E-02 0.282E-04
 d Force =-0.5398734E-01[-0.968E-01,-0.112E-01]  d Ewald  =-0.5399619E-01 0.885E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2258


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085462  see above
  kinetic energy EKIN   =        11.100057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.87 K)
  nose potential ES     =       -11.370991
  nose kinetic   EPS    =         0.008679
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347717 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5775
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        804.65        792.97

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.8608: real time    6.2836


--------------------------------------- Iteration   1220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5713: real time    1.5717
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7476: real time    1.7878

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.8018236E-02  (-0.1253338E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616387 magnetization 

  free energy =  -0.461077443774E+03  energy without entropy=  -0.460826372917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1099
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.1664: real time    1.1666
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3430: real time    1.3725

 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.8228083E-05  (-0.8203374E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6979
  0.6979

  free energy =  -0.461077452002E+03  energy without entropy=  -0.460826392541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1078
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0164: real time    1.0167
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1392: real time    1.1541

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8298866E-07  (-0.1774362E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616332 magnetization 

  free energy =  -0.461077452085E+03  energy without entropy=  -0.460826386435E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.26548  -625.27932  -626.60477     1.61861     1.42364    -0.09276
  Hartree     4.05217     6.24523     5.62980     0.32742    -0.02884     0.28856
  E(xc)    -439.52338  -439.57477  -439.56321     0.00913    -0.01601    -0.03190
  Local      23.94460    19.20849    21.58435    -0.74317    -0.07521    -1.50544
  n-local   376.88139   376.88139   376.88139     0.00000     0.00000     0.00000
  augment    17.15249    17.15249    17.15249     0.00000     0.00000     0.00000
  Kinetic   620.36042   622.90968   621.23094    -0.52002     0.46074     0.53659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.69072     9.63170     8.39949     0.69197     1.76432    -0.80494
  in kB       2.41488     3.02435     2.63744     0.21728     0.55399    -0.25275
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.32 kB
  total pressure  =      5.01 kB
  Total+kin.     4.860       5.348       4.817       0.008       0.452      -0.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07745208 eV

  energy  without entropy=     -460.82638644  energy(sigma->0) =     -460.95191926
 
 d Force =-0.8015410E-02[-0.284E-01, 0.123E-01]  d Energy =-0.8009904E-02-0.551E-05
 d Force =-0.6029798E-01[-0.103E+00,-0.178E-01]  d Ewald  =-0.6030679E-01 0.881E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2142


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.077452  see above
  kinetic energy EKIN   =        10.998809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.73 K)
  nose potential ES     =       -11.288933
  nose kinetic   EPS    =         0.020446
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347130 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.6016
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        805.20        792.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time    6.2219: real time    6.6520


--------------------------------------- Iteration   1221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1230
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    1.6060: real time    1.6063
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7817: real time    1.8268

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1201402E-01  (-0.1281663E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615872 magnetization 

  free energy =  -0.461065437982E+03  energy without entropy=  -0.460815731673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1105
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0243: real time    1.0248
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    1.2130: real time    1.2336

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1038464E-04  (-0.1032095E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.461065448366E+03  energy without entropy=  -0.460815740862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1157
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0302: real time    1.0304
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1560: real time    1.1759

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.3066907E-07  (-0.1794113E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615895 magnetization 

  free energy =  -0.461065448397E+03  energy without entropy=  -0.460815744846E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.26084  -625.28375  -626.53912     1.63636     1.45257    -0.29575
  Hartree     4.06321     6.24885     5.66358     0.34008    -0.03050     0.27217
  E(xc)    -439.51874  -439.57775  -439.56270     0.00763    -0.01625    -0.03381
  Local      23.94770    19.15986    21.54539    -0.83062    -0.07109    -1.46887
  n-local   376.85518   376.85518   376.85518     0.00000     0.00000     0.00000
  augment    17.15215    17.15215    17.15215     0.00000     0.00000     0.00000
  Kinetic   620.19668   623.07461   621.22608    -0.50343     0.46323     0.60654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.52384     9.71765     8.42906     0.65002     1.79795    -0.91972
  in kB       2.36248     3.05134     2.64672     0.20410     0.56456    -0.28879
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      4.98 kB
  Total+kin.     4.792       5.341       4.799      -0.002       0.459      -0.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06544840 eV

  energy  without entropy=     -460.81574485  energy(sigma->0) =     -460.94059662
 
 d Force =-0.1197186E-01[-0.321E-01, 0.815E-02]  d Energy =-0.1200369E-01 0.318E-04
 d Force =-0.6583878E-01[-0.108E+00,-0.239E-01]  d Ewald  =-0.6584785E-01 0.907E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.065448  see above
  kinetic energy EKIN   =        10.857414
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.33 K)
  nose potential ES     =       -11.173751
  nose kinetic   EPS    =         0.035523
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346263 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3806: real time    0.5995
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        804.92        792.97

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time    6.1451: real time    6.5608


--------------------------------------- Iteration   1222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1251
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5139: real time    1.5154
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6900: real time    1.7379

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1557651E-01  (-0.1102173E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615629 magnetization 

  free energy =  -0.461049871858E+03  energy without entropy=  -0.460801611603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1176
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0485: real time    1.0491
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2318: real time    1.2600

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5325051E-05  (-0.5306027E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078

  free energy =  -0.461049877183E+03  energy without entropy=  -0.460801623914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9064: real time    0.9066
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0252: real time    1.0560

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6235041E-08  (-0.1040814E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615690 magnetization 

  free energy =  -0.461049877189E+03  energy without entropy=  -0.460801619623E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.25889  -625.29461  -626.45995     1.65555     1.48464    -0.49780
  Hartree     4.07407     6.24842     5.70192     0.35187    -0.02997     0.25509
  E(xc)    -439.51687  -439.58392  -439.56104     0.00603    -0.01653    -0.03553
  Local      23.94865    19.11898    21.49296    -0.91920    -0.07637    -1.42723
  n-local   376.83115   376.83115   376.83115     0.00000     0.00000     0.00000
  augment    17.15197    17.15197    17.15197     0.00000     0.00000     0.00000
  Kinetic   620.04336   623.24644   621.21498    -0.48576     0.46676     0.67386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36194     9.80693     8.46049     0.60849     1.82853    -1.03160
  in kB       2.31165     3.07937     2.65659     0.19107     0.57416    -0.32392
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.94 kB
  Total+kin.     4.717       5.328       4.775      -0.009       0.465      -0.457


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04987719 eV

  energy  without entropy=     -460.80161962  energy(sigma->0) =     -460.92574841
 
 d Force =-0.1558186E-01[-0.356E-01, 0.439E-02]  d Energy =-0.1557121E-01-0.107E-04
 d Force =-0.7025345E-01[-0.112E+00,-0.289E-01]  d Ewald  =-0.7026202E-01 0.857E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.049877  see above
  kinetic energy EKIN   =        10.681467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.87 K)
  nose potential ES     =       -11.028931
  nose kinetic   EPS    =         0.052110
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345232 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.6937
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        804.84        793.32

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    5.9380: real time    6.4753


--------------------------------------- Iteration   1223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1220
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5500: real time    1.5503
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7268: real time    1.7684

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1865277E-01  (-0.1037345E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615610 magnetization 

  free energy =  -0.461031224410E+03  energy without entropy=  -0.460784477269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5798313E-05  (-0.5755564E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6437
  0.6437

  free energy =  -0.461031230208E+03  energy without entropy=  -0.460784480620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8835: real time    0.8837
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9965: real time    1.0227

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.2121624E-07  (-0.1130711E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615749 magnetization 

  free energy =  -0.461031230187E+03  energy without entropy=  -0.460784485079E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.26052  -625.31147  -626.36818     1.67614     1.51956    -0.69710
  Hartree     4.08830     6.24175     5.74290     0.36280    -0.02717     0.23768
  E(xc)    -439.51847  -439.59229  -439.55836     0.00427    -0.01684    -0.03705
  Local      23.94442    19.08855    21.42941    -1.00810    -0.09077    -1.38119
  n-local   376.81079   376.81079   376.81079     0.00000     0.00000     0.00000
  augment    17.15200    17.15200    17.15200     0.00000     0.00000     0.00000
  Kinetic   619.90274   623.42182   621.19782    -0.46690     0.47108     0.73858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20776     9.89965     8.49490     0.56821     1.85587    -1.13908
  in kB       2.26323     3.10849     2.66739     0.17842     0.58274    -0.35767
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.90 kB
  Total+kin.     4.635       5.309       4.746      -0.015       0.472      -0.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03123019 eV

  energy  without entropy=     -460.78448508  energy(sigma->0) =     -460.90785763
 
 d Force =-0.1867355E-01[-0.383E-01, 0.916E-03]  d Energy =-0.1864700E-01-0.265E-04
 d Force =-0.7326560E-01[-0.114E+00,-0.327E-01]  d Ewald  =-0.7327440E-01 0.880E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.031230  see above
  kinetic energy EKIN   =        10.477725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.54 K)
  nose potential ES     =       -10.858811
  nose kinetic   EPS    =         0.068266
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344050 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6894
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6394.61 KBytes
  max/ min on nodes  :        803.59        793.59

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time    5.9792: real time    6.4854


--------------------------------------- Iteration   1224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5296: real time    1.5302
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7045: real time    1.7449

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2101653E-01  (-0.9510982E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0615872 magnetization 

  free energy =  -0.461010213675E+03  energy without entropy=  -0.460765006593E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2299: real time    0.2634
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3932: real time    1.4287

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4729575E-05  (-0.4712219E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  0.7687

  free energy =  -0.461010218404E+03  energy without entropy=  -0.460765023832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8310: real time    0.8312
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9563: real time    0.9733

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1552144E-07  (-0.8606887E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616058 magnetization 

  free energy =  -0.461010218389E+03  energy without entropy=  -0.460765018491E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.26663  -625.33392  -626.26494     1.69808     1.55698    -0.89197
  Hartree     4.10106     6.23099     5.78794     0.37277    -0.02218     0.21982
  E(xc)    -439.52305  -439.60164  -439.55523     0.00239    -0.01720    -0.03840
  Local      23.94111    19.06646    21.35381    -1.09647    -0.11356    -1.33091
  n-local   376.79068   376.79068   376.79068     0.00000     0.00000     0.00000
  augment    17.15224    17.15224    17.15224     0.00000     0.00000     0.00000
  Kinetic   619.77425   623.59860   621.17549    -0.44664     0.47544     0.80026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.05815     9.99192     8.52848     0.53012     1.87948    -1.24120
  in kB       2.21626     3.13746     2.67794     0.16646     0.59016    -0.38974
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.85 kB
  Total+kin.     4.548       5.285       4.713      -0.018       0.478      -0.501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01021839 eV

  energy  without entropy=     -460.76501849  energy(sigma->0) =     -460.88761844
 
 d Force =-0.2098772E-01[-0.402E-01,-0.180E-02]  d Energy =-0.2101180E-01 0.241E-04
 d Force =-0.7467081E-01[-0.114E+00,-0.349E-01]  d Ewald  =-0.7467891E-01 0.811E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.010218  see above
  kinetic energy EKIN   =        10.253785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.58 K)
  nose potential ES     =       -10.668414
  nose kinetic   EPS    =         0.082153
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342694 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3740: real time    0.5676
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6396.13 KBytes
  max/ min on nodes  :        803.95        794.26

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
     LOOP+:  cpu time    6.0340: real time    6.4183


--------------------------------------- Iteration   1225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4755: real time    1.4761
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6521: real time    1.6900

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.2249417E-01  (-0.8674925E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0616297 magnetization 

  free energy =  -0.460987724239E+03  energy without entropy=  -0.460744075711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1084
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0860: real time    1.0862
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2882

 eigenvalue-minimisations  :   564
 total energy-change (2. order) :-0.2886957E-05  (-0.2838864E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0616468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.460987727126E+03  energy without entropy=  -0.460744082325E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    0.8635: real time    0.8639
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9905: real time    1.0140

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.7358312E-07  (-0.7550813E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0616468 magnetization 

  free energy =  -0.460987727052E+03  energy without entropy=  -0.460744084953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.27804  -625.36164  -626.15146     1.72130     1.59647    -1.08084
  Hartree     4.11658     6.21363     5.83432     0.38173    -0.01517     0.20180
  E(xc)    -439.52906  -439.61095  -439.55231     0.00046    -0.01765    -0.03962
  Local      23.93480    19.05571    21.26992    -1.18345    -0.14389    -1.27718
  n-local   376.78360   376.78360   376.78360     0.00000     0.00000     0.00000
  augment    17.15256    17.15256    17.15256     0.00000     0.00000     0.00000
  Kinetic   619.65941   623.77390   621.14734    -0.42499     0.47970     0.85910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.92835    10.09532     8.57246     0.49505     1.89945    -1.33674
  in kB       2.17550     3.16993     2.69175     0.15545     0.59643    -0.41974
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.80 kB
  Total+kin.     4.463       5.262       4.682      -0.020       0.484      -0.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98772705 eV

  energy  without entropy=     -460.74408495  energy(sigma->0) =     -460.86590600
 
 d Force =-0.2248437E-01[-0.413E-01,-0.371E-02]  d Energy =-0.2249134E-01 0.697E-05
 d Force =-0.7433211E-01[-0.113E+00,-0.355E-01]  d Ewald  =-0.7434014E-01 0.802E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.987727  see above
  kinetic energy EKIN   =        10.017458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.24 K)
  nose potential ES     =       -10.463264
  nose kinetic   EPS    =         0.092255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341278 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5667
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        804.30        794.41

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
     LOOP+:  cpu time    5.8972: real time    6.2982


--------------------------------------- Iteration   1226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5079: real time    1.5082
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6829: real time    1.7222

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.2318509E-01  (-0.8018836E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616723 magnetization 

  free energy =  -0.460964542032E+03  energy without entropy=  -0.460722437813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0622: real time    1.0624
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2539: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4114957E-05  (-0.4092582E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  0.7200

  free energy =  -0.460964546147E+03  energy without entropy=  -0.460722448496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1269: real time    0.1421
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8300: real time    0.8302
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9853: real time    1.0002

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.9903943E-08  (-0.8082061E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0616955 magnetization 

  free energy =  -0.460964546137E+03  energy without entropy=  -0.460722445493E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3356: real time    0.3357
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2258: real time    0.2261
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.29549  -625.39436  -626.02908     1.74569     1.63757    -1.26231
  Hartree     4.12972     6.19244     5.88403     0.38969    -0.00630     0.18356
  E(xc)    -439.53432  -439.61979  -439.55015    -0.00145    -0.01818    -0.04071
  Local      23.93166    19.05380    21.17648    -1.26831    -0.18080    -1.22024
  n-local   376.77823   376.77823   376.77823     0.00000     0.00000     0.00000
  augment    17.15293    17.15293    17.15293     0.00000     0.00000     0.00000
  Kinetic   619.55741   623.94596   621.11410    -0.40175     0.48320     0.91487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.80865    10.19772     8.61505     0.46387     1.91550    -1.42484
  in kB       2.13791     3.20208     2.70512     0.14565     0.60147    -0.44740
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.75 kB
  Total+kin.     4.377       5.238       4.649      -0.020       0.490      -0.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96454614 eV

  energy  without entropy=     -460.72244549  energy(sigma->0) =     -460.84349581
 
 d Force =-0.2318473E-01[-0.416E-01,-0.481E-02]  d Energy =-0.2318092E-01-0.381E-05
 d Force =-0.7220106E-01[-0.110E+00,-0.343E-01]  d Ewald  =-0.7220862E-01 0.756E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.964546  see above
  kinetic energy EKIN   =         9.776362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.75 K)
  nose potential ES     =       -10.249191
  nose kinetic   EPS    =         0.097537
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339838 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3750: real time    0.5718
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        803.75        794.38

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
     LOOP+:  cpu time    5.8966: real time    6.2653


--------------------------------------- Iteration   1227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1250
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4911: real time    1.4915
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6664: real time    1.7122

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.2312361E-01  (-0.7492075E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0617260 magnetization 

  free energy =  -0.460941422533E+03  energy without entropy=  -0.460700830029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0721: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2843

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3619190E-05  (-0.3556576E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0617511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5754
  0.5754

  free energy =  -0.460941426153E+03  energy without entropy=  -0.460700831393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8622: real time    0.8625
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9904: real time    1.0072

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.5844413E-07  (-0.8891884E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0617511 magnetization 

  free energy =  -0.460941426094E+03  energy without entropy=  -0.460700834916E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3362: real time    0.3363
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.31955  -625.43190  -625.89916     1.77117     1.67981    -1.43516
  Hartree     4.14434     6.16505     5.93414     0.39655     0.00433     0.16535
  E(xc)    -439.53708  -439.62827  -439.54902    -0.00334    -0.01871    -0.04162
  Local      23.92813    19.06373    21.07749    -1.35030    -0.22347    -1.16093
  n-local   376.77398   376.77398   376.77398     0.00000     0.00000     0.00000
  augment    17.15336    17.15336    17.15336     0.00000     0.00000     0.00000
  Kinetic   619.46899   624.11269   621.07532    -0.37696     0.48594     0.96790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.70068    10.29715     8.65463     0.43711     1.92790    -1.50445
  in kB       2.10401     3.23330     2.71755     0.13725     0.60536    -0.47240
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.71 kB
  Total+kin.     4.293       5.213       4.615      -0.018       0.495      -0.560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94142609 eV

  energy  without entropy=     -460.70083492  energy(sigma->0) =     -460.82113050
 
 d Force =-0.2311082E-01[-0.411E-01,-0.515E-02]  d Energy =-0.2312004E-01 0.922E-05
 d Force =-0.6831299E-01[-0.105E+00,-0.313E-01]  d Ewald  =-0.6832047E-01 0.748E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.941426  see above
  kinetic energy EKIN   =         9.537645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.33 K)
  nose potential ES     =       -10.032142
  nose kinetic   EPS    =         0.097534
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338389 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5508
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        802.89        794.26

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
     LOOP+:  cpu time    5.9144: real time    6.2763


--------------------------------------- Iteration   1228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1235
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.2900: real time    1.2902
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4648: real time    1.5083

 eigenvalue-minimisations  :   700
 total energy-change (2. order) : 0.2232244E-01  (-0.6805729E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0617842 magnetization 

  free energy =  -0.460919103709E+03  energy without entropy=  -0.460679966265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1155
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0491: real time    1.0496
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2265: real time    1.2583

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2691386E-05  (-0.2671121E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249

  free energy =  -0.460919106400E+03  energy without entropy=  -0.460679974338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1184
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.7958: real time    0.7959
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9184: real time    0.9434

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.2863499E-07  (-0.6270291E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618076 magnetization 

  free energy =  -0.460919106372E+03  energy without entropy=  -0.460679971955E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.35069  -625.47412  -625.76304     1.79758     1.72269    -1.59833
  Hartree     4.15629     6.13370     5.98630     0.40229     0.01639     0.14714
  E(xc)    -439.53658  -439.63683  -439.54905    -0.00527    -0.01922    -0.04230
  Local      23.92934    19.08350    20.97201    -1.42880    -0.27072    -1.09959
  n-local   376.76717   376.76717   376.76717     0.00000     0.00000     0.00000
  augment    17.15378    17.15378    17.15378     0.00000     0.00000     0.00000
  Kinetic   619.39280   624.27287   621.03158    -0.35053     0.48748     1.01809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.60061    10.38857     8.68725     0.41529     1.93663    -1.57499
  in kB       2.07259     3.26201     2.72779     0.13040     0.60810    -0.49455
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.66 kB
  Total+kin.     4.212       5.187       4.582      -0.015       0.500      -0.578


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91910637 eV

  energy  without entropy=     -460.67997196  energy(sigma->0) =     -460.79953916
 
 d Force =-0.2232865E-01[-0.399E-01,-0.471E-02]  d Energy =-0.2231972E-01-0.893E-05
 d Force =-0.6274740E-01[-0.989E-01,-0.266E-01]  d Ewald  =-0.6275425E-01 0.684E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.919106  see above
  kinetic energy EKIN   =         9.307742
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.19 K)
  nose potential ES     =        -9.818008
  nose kinetic   EPS    =         0.092372
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337000 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5775
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6395.62 KBytes
  max/ min on nodes  :        802.89        793.83

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.987
     LOOP+:  cpu time    5.5929: real time    6.0142


--------------------------------------- Iteration   1229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.3738: real time    1.3742
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5491: real time    1.5887

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.2094148E-01  (-0.6510423E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0618425 magnetization 

  free energy =  -0.460898164923E+03  energy without entropy=  -0.460660419755E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1158
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0496: real time    1.0500
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2383: real time    1.2580

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2987464E-05  (-0.2954985E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0618641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  0.6294

  free energy =  -0.460898167911E+03  energy without entropy=  -0.460660422137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8179: real time    0.8181
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9417: real time    0.9566

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.3730383E-07  (-0.7290592E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0618641 magnetization 

  free energy =  -0.460898167873E+03  energy without entropy=  -0.460660424256E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0597
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38920  -625.52097  -625.62203     1.82479     1.76566    -1.75097
  Hartree     4.16841     6.09657     6.03822     0.40685     0.02977     0.12905
  E(xc)    -439.53320  -439.64580  -439.55011    -0.00729    -0.01971    -0.04277
  Local      23.93297    19.11542    20.86326    -1.50311    -0.32171    -1.03680
  n-local   376.75967   376.75967   376.75967     0.00000     0.00000     0.00000
  augment    17.15419    17.15419    17.15419     0.00000     0.00000     0.00000
  Kinetic   619.32878   624.42505   620.98270    -0.32256     0.48785     1.06575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.51013    10.47265     8.71442     0.39867     1.94186    -1.63575
  in kB       2.04418     3.28841     2.73632     0.12518     0.60974    -0.51362
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.62 kB
  Total+kin.     4.135       5.163       4.549      -0.010       0.504      -0.594


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89816787 eV

  energy  without entropy=     -460.66042426  energy(sigma->0) =     -460.77929606
 
 d Force =-0.2094872E-01[-0.382E-01,-0.366E-02]  d Energy =-0.2093850E-01-0.102E-04
 d Force =-0.5565108E-01[-0.909E-01,-0.204E-01]  d Ewald  =-0.5565776E-01 0.668E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.898168  see above
  kinetic energy EKIN   =         9.092233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.49 K)
  nose potential ES     =        -9.612463
  nose kinetic   EPS    =         0.082711
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335687 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5701
    FEWALD:  cpu time    0.0243: real time    0.0246

 real space projection operators:
  total allocation   :       6394.53 KBytes
  max/ min on nodes  :        803.44        794.14

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.987
     LOOP+:  cpu time    5.7074: real time    6.0754


--------------------------------------- Iteration   1230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5044: real time    1.5046
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6794: real time    1.7168

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1903174E-01  (-0.6473454E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618978 magnetization 

  free energy =  -0.460879136175E+03  energy without entropy=  -0.460642699924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1294
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0634: real time    1.0637
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2868

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3764434E-05  (-0.3746703E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0619176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6271
  0.6271

  free energy =  -0.460879139940E+03  energy without entropy=  -0.460642709930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1295
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8081: real time    0.8083
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9385: real time    0.9667

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.4023150E-08  (-0.6650713E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0619176 magnetization 

  free energy =  -0.460879139936E+03  energy without entropy=  -0.460642706771E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3361: real time    0.3363
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.43519  -625.57242  -625.47736     1.85260     1.80823    -1.89236
  Hartree     4.17730     6.05550     6.09108     0.41023     0.04419     0.11108
  E(xc)    -439.52810  -439.65524  -439.55197    -0.00940    -0.02023    -0.04310
  Local      23.94330    19.15775    20.75071    -1.57270    -0.37535    -0.97295
  n-local   376.75358   376.75358   376.75358     0.00000     0.00000     0.00000
  augment    17.15459    17.15459    17.15459     0.00000     0.00000     0.00000
  Kinetic   619.27542   624.56850   620.92923    -0.29309     0.48679     1.11087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.42939    10.55076     8.73835     0.38765     1.94363    -1.68645
  in kB       2.01883     3.31293     2.74384     0.12172     0.61030    -0.52954
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.57 kB
  Total+kin.     4.063       5.140       4.520      -0.003       0.507      -0.608


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87913994 eV

  energy  without entropy=     -460.64270677  energy(sigma->0) =     -460.76092335
 
 d Force =-0.1903317E-01[-0.360E-01,-0.206E-02]  d Energy =-0.1902794E-01-0.523E-05
 d Force =-0.4721502E-01[-0.817E-01,-0.127E-01]  d Ewald  =-0.4722119E-01 0.618E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.879140  see above
  kinetic energy EKIN   =         8.895845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.39 K)
  nose potential ES     =        -9.420826
  nose kinetic   EPS    =         0.069648
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334473 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6204
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6393.83 KBytes
  max/ min on nodes  :        803.09        794.49

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.988
     LOOP+:  cpu time    5.8635: real time    6.3055


--------------------------------------- Iteration   1231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1191
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4346: real time    1.4348
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6096: real time    1.6487

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1665067E-01  (-0.6239951E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619440 magnetization 

  free energy =  -0.460862489268E+03  energy without entropy=  -0.460627275381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1094
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0485: real time    1.0487
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2245: real time    1.2517

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2697848E-05  (-0.2673481E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260

  free energy =  -0.460862491965E+03  energy without entropy=  -0.460627277063E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8170: real time    0.8172
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9427: real time    0.9688

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.3356035E-07  (-0.6511659E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619612 magnetization 

  free energy =  -0.460862491932E+03  energy without entropy=  -0.460627278379E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48862  -625.62849  -625.33021     1.88083     1.84989    -2.02194
  Hartree     4.18584     6.00888     6.14258     0.41243     0.05946     0.09331
  E(xc)    -439.52273  -439.66483  -439.55432    -0.01153    -0.02077    -0.04336
  Local      23.95788    19.21237    20.63745    -1.63712    -0.43077    -0.90858
  n-local   376.74907   376.74907   376.74907     0.00000     0.00000     0.00000
  augment    17.15491    17.15491    17.15491     0.00000     0.00000     0.00000
  Kinetic   619.23219   624.70229   620.87112    -0.26223     0.48446     1.15385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.35705    10.62270     8.75912     0.38238     1.94227    -1.72672
  in kB       1.99611     3.33552     2.75036     0.12007     0.60987    -0.54219
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.54 kB
  Total+kin.     3.997       5.121       4.495       0.005       0.509      -0.620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86249193 eV

  energy  without entropy=     -460.62727838  energy(sigma->0) =     -460.74488516
 
 d Force =-0.1667053E-01[-0.334E-01, 0.450E-04]  d Energy =-0.1664800E-01-0.225E-04
 d Force =-0.3764996E-01[-0.715E-01,-0.379E-02]  d Ewald  =-0.3765618E-01 0.622E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2153


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.862492  see above
  kinetic energy EKIN   =         8.722450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.00 K)
  nose potential ES     =        -9.247946
  nose kinetic   EPS    =         0.054581
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333407 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5621
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6395.08 KBytes
  max/ min on nodes  :        803.28        794.53

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
     LOOP+:  cpu time    5.7727: real time    6.1575


--------------------------------------- Iteration   1232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9017: real time    0.9019
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.0767: real time    1.1151

 eigenvalue-minimisations  :   428
 total energy-change (2. order) : 0.1395821E-01  (-0.5974557E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619785 magnetization 

  free energy =  -0.460848533759E+03  energy without entropy=  -0.460614438242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1761: real time    1.1763
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3677: real time    1.3839

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2147880E-05  (-0.2125210E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  0.6168

  free energy =  -0.460848535907E+03  energy without entropy=  -0.460614445108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1155
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    0.7830: real time    0.7834
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.8954: real time    0.9279

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.1600120E-07  (-0.5057240E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619956 magnetization 

  free energy =  -0.460848535891E+03  energy without entropy=  -0.460614442468E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.54927  -625.68923  -625.18162     1.90924     1.89012    -2.13932
  Hartree     4.19082     5.95858     6.19415     0.41342     0.07535     0.07569
  E(xc)    -439.51831  -439.67401  -439.55680    -0.01360    -0.02127    -0.04363
  Local      23.98054    19.27738    20.52267    -1.69586    -0.48703    -0.84396
  n-local   376.74831   376.74831   376.74831     0.00000     0.00000     0.00000
  augment    17.15516    17.15516    17.15516     0.00000     0.00000     0.00000
  Kinetic   619.19775   624.82610   620.80893    -0.23006     0.48068     1.19473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.29351    10.69080     8.77931     0.38315     1.93785    -1.75648
  in kB       1.97616     3.35691     2.75670     0.12031     0.60849    -0.55154
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.51 kB
  Total+kin.     3.939       5.106       4.475       0.014       0.511      -0.631


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84853589 eV

  energy  without entropy=     -460.61444247  energy(sigma->0) =     -460.73148918
 
 d Force =-0.1396907E-01[-0.305E-01, 0.253E-02]  d Energy =-0.1395604E-01-0.130E-04
 d Force =-0.2718862E-01[-0.605E-01, 0.611E-02]  d Ewald  =-0.2719485E-01 0.623E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.848536  see above
  kinetic energy EKIN   =         8.575099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.42 K)
  nose potential ES     =        -9.098102
  nose kinetic   EPS    =         0.039053
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332486 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6076
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6394.06 KBytes
  max/ min on nodes  :        803.05        794.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
     LOOP+:  cpu time    5.3220: real time    5.7517


--------------------------------------- Iteration   1233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1239
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5044: real time    1.5047
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6793: real time    1.7230

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1099744E-01  (-0.6002212E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620059 magnetization 

  free energy =  -0.460837538465E+03  energy without entropy=  -0.460604457481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0723: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3353858E-05  (-0.3318024E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5473
  0.5473

  free energy =  -0.460837541819E+03  energy without entropy=  -0.460604458726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8966: real time    0.8968
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0141: real time    1.0411

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.2662091E-07  (-0.8121686E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620178 magnetization 

  free energy =  -0.460837541792E+03  energy without entropy=  -0.460604460745E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.61675  -625.75473  -625.03255     1.93762     1.92845    -2.24419
  Hartree     4.19491     5.90315     6.24373     0.41320     0.09170     0.05829
  E(xc)    -439.51548  -439.68207  -439.55904    -0.01556    -0.02170    -0.04392
  Local      24.00868    19.35456    20.40907    -1.74856    -0.54340    -0.77963
  n-local   376.74124   376.74124   376.74124     0.00000     0.00000     0.00000
  augment    17.15532    17.15532    17.15532     0.00000     0.00000     0.00000
  Kinetic   619.17170   624.93906   620.74281    -0.19676     0.47569     1.23390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.22812    10.74503     8.78907     0.38994     1.93074    -1.77556
  in kB       1.95563     3.37393     2.75976     0.12244     0.60625    -0.55753
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.48 kB
  Total+kin.     3.884       5.093       4.458       0.024       0.512      -0.639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83754179 eV

  energy  without entropy=     -460.60446074  energy(sigma->0) =     -460.72100127
 
 d Force =-0.1101454E-01[-0.273E-01, 0.529E-02]  d Energy =-0.1099410E-01-0.204E-04
 d Force =-0.1607463E-01[-0.489E-01, 0.168E-01]  d Ewald  =-0.1608105E-01 0.642E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2136


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.837542  see above
  kinetic energy EKIN   =         8.456121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.73 K)
  nose potential ES     =        -8.974932
  nose kinetic   EPS    =         0.024606
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331747 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.5617
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6396.09 KBytes
  max/ min on nodes  :        802.42        794.77

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.9433: real time    6.3298


--------------------------------------- Iteration   1234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    1.5325: real time    1.5328
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7078: real time    1.7499

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.7921974E-02  (-0.6041440E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0620212 magnetization 

  free energy =  -0.460829619844E+03  energy without entropy=  -0.460597436931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0730: real time    1.0734
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2829

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4139817E-05  (-0.4144592E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0620315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528

  free energy =  -0.460829623984E+03  energy without entropy=  -0.460597442525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8972: real time    0.8975
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0219: real time    1.0355

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1547551E-07  (-0.7322588E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0620315 magnetization 

  free energy =  -0.460829624000E+03  energy without entropy=  -0.460597441526E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.69053  -625.82509  -624.88387     1.96571     1.96440    -2.33641
  Hartree     4.19547     5.84428     6.29265     0.41169     0.10823     0.04108
  E(xc)    -439.51417  -439.68835  -439.56059    -0.01740    -0.02201    -0.04422
  Local      24.04501    19.44218    20.29592    -1.79470    -0.59908    -0.71588
  n-local   376.73982   376.73982   376.73982     0.00000     0.00000     0.00000
  augment    17.15541    17.15541    17.15541     0.00000     0.00000     0.00000
  Kinetic   619.15313   625.04113   620.67321    -0.16252     0.46943     1.27137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.17264    10.79789     8.80106     0.40278     1.92096    -1.78405
  in kB       1.93821     3.39053     2.76353     0.12647     0.60318    -0.56019
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.76 kB
  total pressure  =      4.46 kB
  Total+kin.     3.838       5.086       4.448       0.035       0.512      -0.646


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82962400 eV

  energy  without entropy=     -460.59744153  energy(sigma->0) =     -460.71353276
 
 d Force =-0.7901174E-02[-0.241E-01, 0.827E-02]  d Energy =-0.7917792E-02 0.166E-04
 d Force =-0.4552475E-02[-0.371E-01, 0.280E-01]  d Ewald  =-0.4558500E-02 0.602E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.829624  see above
  kinetic energy EKIN   =         8.367203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.96 K)
  nose potential ES     =        -8.881375
  nose kinetic   EPS    =         0.012634
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331162 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.6353
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        803.01        795.47

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
     LOOP+:  cpu time    5.9690: real time    6.4443


--------------------------------------- Iteration   1235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1183
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.5139: real time    1.5141
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6894: real time    1.7267

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.4723512E-02  (-0.6035519E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620264 magnetization 

  free energy =  -0.460824900472E+03  energy without entropy=  -0.460593497017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1083
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2632

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3487101E-05  (-0.3464387E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6032
  0.6032

  free energy =  -0.460824903959E+03  energy without entropy=  -0.460593498558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8406: real time    0.8410
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9881

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1018816E-07  (-0.6934756E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620282 magnetization 

  free energy =  -0.460824903949E+03  energy without entropy=  -0.460593500489E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.76990  -625.90040  -624.73630     1.99323     1.99749    -2.41588
  Hartree     4.19533     5.78074     6.33878     0.40891     0.12485     0.02411
  E(xc)    -439.51383  -439.69240  -439.56103    -0.01915    -0.02223    -0.04450
  Local      24.08620    19.54175    20.18600    -1.83398    -0.65359    -0.65322
  n-local   376.73957   376.73957   376.73957     0.00000     0.00000     0.00000
  augment    17.15537    17.15537    17.15537     0.00000     0.00000     0.00000
  Kinetic   619.14194   625.13161   620.60012    -0.12741     0.46214     1.30754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.12318    10.84474     8.81102     0.42160     1.90867    -1.78194
  in kB       1.92268     3.40524     2.76665     0.13238     0.59932    -0.55953
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.44 kB
  Total+kin.     3.800       5.084       4.445       0.048       0.512      -0.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82490395 eV

  energy  without entropy=     -460.59350049  energy(sigma->0) =     -460.70920222
 
 d Force =-0.4736705E-02[-0.208E-01, 0.113E-01]  d Energy =-0.4720051E-02-0.167E-04
 d Force = 0.7112190E-02[-0.252E-01, 0.394E-01]  d Ewald  = 0.7105738E-02 0.645E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.824904  see above
  kinetic energy EKIN   =         8.309447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.17 K)
  nose potential ES     =        -8.819626
  nose kinetic   EPS    =         0.004268
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330815 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5623
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        802.73        796.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
     LOOP+:  cpu time    5.8711: real time    6.2507


--------------------------------------- Iteration   1236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4487: real time    1.4489
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6232: real time    1.6643

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.1612602E-02  (-0.6052601E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620081 magnetization 

  free energy =  -0.460823291358E+03  energy without entropy=  -0.460592536009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1106
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0826: real time    1.0828
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2687: real time    1.2870

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3092086E-05  (-0.3085321E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629

  free energy =  -0.460823294450E+03  energy without entropy=  -0.460592544567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1139
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8401: real time    0.8403
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9691: real time    0.9826

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1114313E-07  (-0.5549686E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620076 magnetization 

  free energy =  -0.460823294461E+03  energy without entropy=  -0.460592542220E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.85403  -625.98074  -624.59050     2.01991     2.02732    -2.48262
  Hartree     4.19155     5.71409     6.38370     0.40484     0.14132     0.00733
  E(xc)    -439.51369  -439.69409  -439.56001    -0.02084    -0.02235    -0.04474
  Local      24.13484    19.65178    20.07812    -1.86606    -0.70622    -0.59188
  n-local   376.73193   376.73193   376.73193     0.00000     0.00000     0.00000
  augment    17.15519    17.15519    17.15519     0.00000     0.00000     0.00000
  Kinetic   619.13736   625.21028   620.52419    -0.09156     0.45375     1.34238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.07165    10.87694     8.81112     0.44630     1.89382    -1.76952
  in kB       1.90650     3.41535     2.76669     0.14014     0.59466    -0.55563
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.43 kB
  Total+kin.     3.768       5.084       4.445       0.061       0.511      -0.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82329446 eV

  energy  without entropy=     -460.59254222  energy(sigma->0) =     -460.70791834
 
 d Force =-0.1615523E-02[-0.176E-01, 0.144E-01]  d Energy =-0.1609488E-02-0.604E-05
 d Force = 0.1867034E-01[-0.136E-01, 0.509E-01]  d Ewald  = 0.1866370E-01 0.665E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1972


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.823294  see above
  kinetic energy EKIN   =         8.283456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.36 K)
  nose potential ES     =        -8.791110
  nose kinetic   EPS    =         0.000281
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330667 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3802: real time    0.6376
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        802.66        795.74

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8463: real time    6.2674


--------------------------------------- Iteration   1237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4946: real time    1.4951
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6693: real time    1.7141

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1261828E-02  (-0.6257479E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619757 magnetization 

  free energy =  -0.460824556278E+03  energy without entropy=  -0.460594317724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0732: real time    1.0734
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3428757E-05  (-0.3400855E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5919
  0.5919

  free energy =  -0.460824559707E+03  energy without entropy=  -0.460594323101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8347: real time    0.8349
       DOS:  cpu time    0.0022: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.9591: real time    0.9789

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.8271854E-08  (-0.6758811E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619758 magnetization 

  free energy =  -0.460824559699E+03  energy without entropy=  -0.460594324028E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3364: real time    0.3366
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.94197  -626.06615  -624.44703     2.04545     2.05344    -2.53672
  Hartree     4.18729     5.64330     6.42537     0.39944     0.15764    -0.00932
  E(xc)    -439.51306  -439.69361  -439.55734    -0.02245    -0.02241    -0.04494
  Local      24.18689    19.77360    19.97480    -1.89066    -0.75668    -0.53220
  n-local   376.72545   376.72545   376.72545     0.00000     0.00000     0.00000
  augment    17.15490    17.15490    17.15490     0.00000     0.00000     0.00000
  Kinetic   619.13985   625.27657   620.44572    -0.05499     0.44454     1.37620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.02786    10.90257     8.81039     0.47680     1.87653    -1.74698
  in kB       1.89275     3.42340     2.76646     0.14971     0.58923    -0.54855
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.73 kB
  total pressure  =      4.43 kB
  Total+kin.     3.744       5.088       4.452       0.076       0.509      -0.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82455970 eV

  energy  without entropy=     -460.59432403  energy(sigma->0) =     -460.70944186
 
 d Force = 0.1269100E-02[-0.149E-01, 0.174E-01]  d Energy = 0.1265238E-02 0.386E-05
 d Force = 0.2987383E-01[-0.245E-02, 0.622E-01]  d Ewald  = 0.2986662E-01 0.720E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.824560  see above
  kinetic energy EKIN   =         8.289272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.54 K)
  nose potential ES     =        -8.796470
  nose kinetic   EPS    =         0.001035
  ---------------------------------------------------
  total energy   ETOTAL =      -461.330723 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.5516
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.50        796.41

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.8610: real time    6.2577


--------------------------------------- Iteration   1238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5756: real time    1.5758
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7513: real time    1.7904

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3828841E-02  (-0.6482726E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619395 magnetization 

  free energy =  -0.460828388548E+03  energy without entropy=  -0.460598524620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0848: real time    1.0850
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2718: real time    1.2922

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5150444E-05  (-0.5150814E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629

  free energy =  -0.460828393699E+03  energy without entropy=  -0.460598534231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9031: real time    0.9037
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0283: real time    1.0468

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4582716E-07  (-0.8739043E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0619343 magnetization 

  free energy =  -0.460828393744E+03  energy without entropy=  -0.460598532709E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.03262  -626.15665  -624.30635     2.06955     2.07549    -2.57834
  Hartree     4.17970     5.57001     6.46534     0.39268     0.17364    -0.02589
  E(xc)    -439.51156  -439.69139  -439.55309    -0.02399    -0.02241    -0.04512
  Local      24.24451    19.90550    19.87477    -1.90747    -0.80456    -0.47432
  n-local   376.71579   376.71579   376.71579     0.00000     0.00000     0.00000
  augment    17.15453    17.15453    17.15453     0.00000     0.00000     0.00000
  Kinetic   619.14894   625.33045   620.36544    -0.01781     0.43448     1.40888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.98779    10.91674     8.80495     0.51295     1.85664    -1.71479
  in kB       1.88016     3.42785     2.76475     0.16107     0.58298    -0.53844
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.74 kB
  total pressure  =      4.43 kB
  Total+kin.     3.727       5.096       4.465       0.091       0.506      -0.647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82839374 eV

  energy  without entropy=     -460.59853271  energy(sigma->0) =     -460.71346323
 
 d Force = 0.3825404E-02[-0.124E-01, 0.200E-01]  d Energy = 0.3834046E-02-0.864E-05
 d Force = 0.4048226E-01[ 0.798E-02, 0.730E-01]  d Ewald  = 0.4047456E-01 0.770E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2129


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.828394  see above
  kinetic energy EKIN   =         8.326503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.70 K)
  nose potential ES     =        -8.835562
  nose kinetic   EPS    =         0.006453
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331000 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5506
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        803.09        796.05

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0307: real time    6.4037


--------------------------------------- Iteration   1239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5719: real time    1.5721
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7467: real time    1.7843

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5940715E-02  (-0.6602638E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618951 magnetization 

  free energy =  -0.460834334413E+03  energy without entropy=  -0.460604699237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0366: real time    1.0368
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2200: real time    1.2423

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5427403E-05  (-0.5408563E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5879
  0.5879

  free energy =  -0.460834339841E+03  energy without entropy=  -0.460604703893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8750: real time    0.8752
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9878: real time    1.0220

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2655270E-07  (-0.9295534E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618875 magnetization 

  free energy =  -0.460834339867E+03  energy without entropy=  -0.460604705772E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.12479  -626.25222  -624.16888     2.09188     2.09308    -2.60770
  Hartree     4.17243     5.49329     6.50143     0.38456     0.18926    -0.04236
  E(xc)    -439.50906  -439.68793  -439.54754    -0.02547    -0.02237    -0.04530
  Local      24.30285    20.04850    19.78066    -1.91636    -0.84967    -0.41854
  n-local   376.70014   376.70014   376.70014     0.00000     0.00000     0.00000
  augment    17.15411    17.15411    17.15411     0.00000     0.00000     0.00000
  Kinetic   619.16505   625.37176   620.28371     0.01998     0.42389     1.44058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.94924    10.91616     8.79214     0.55459     1.83418    -1.67332
  in kB       1.86806     3.42767     2.76073     0.17414     0.57593    -0.52542
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.75 kB
  total pressure  =      4.43 kB
  Total+kin.     3.717       5.105       4.482       0.107       0.503      -0.642


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83433987 eV

  energy  without entropy=     -460.60470577  energy(sigma->0) =     -460.71952282
 
 d Force = 0.5957591E-02[-0.104E-01, 0.224E-01]  d Energy = 0.5946123E-02 0.115E-04
 d Force = 0.5026025E-01[ 0.174E-01, 0.831E-01]  d Ewald  = 0.5025214E-01 0.811E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.834340  see above
  kinetic energy EKIN   =         8.394315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.81 K)
  nose potential ES     =        -8.907467
  nose kinetic   EPS    =         0.016033
  ---------------------------------------------------
  total energy   ETOTAL =      -461.331459 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5539
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        802.97        795.86

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    5.9353: real time    6.3261


--------------------------------------- Iteration   1240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5630: real time    1.5635
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7379: real time    1.7771

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.7611054E-02  (-0.6570353E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618469 magnetization 

  free energy =  -0.460841950894E+03  energy without entropy=  -0.460612384603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0615: real time    1.0617
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2705

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6004159E-05  (-0.6010163E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633

  free energy =  -0.460841956899E+03  energy without entropy=  -0.460612395092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8899: real time    0.8901
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0125: real time    1.0303

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5544871E-07  (-0.9567962E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618296 magnetization 

  free energy =  -0.460841956954E+03  energy without entropy=  -0.460612393502E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.21714  -626.35274  -624.03496     2.11213     2.10587    -2.62507
  Hartree     4.16226     5.41476     6.53555     0.37505     0.20446    -0.05886
  E(xc)    -439.50563  -439.68361  -439.54120    -0.02688    -0.02229    -0.04549
  Local      24.36419    20.20080    19.69067    -1.91714    -0.89180    -0.36486
  n-local   376.68673   376.68673   376.68673     0.00000     0.00000     0.00000
  augment    17.15361    17.15361    17.15361     0.00000     0.00000     0.00000
  Kinetic   619.18787   625.40039   620.20132     0.05834     0.41265     1.47106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.92039    10.90844     8.78022     0.60151     1.80889    -1.62323
  in kB       1.85900     3.42524     2.75699     0.18887     0.56799    -0.50969
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.45 kB
  Total+kin.     3.716       5.119       4.507       0.123       0.499      -0.634


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84195695 eV

  energy  without entropy=     -460.61239350  energy(sigma->0) =     -460.72717523
 
 d Force = 0.7608338E-02[-0.892E-02, 0.241E-01]  d Energy = 0.7617087E-02-0.875E-05
 d Force = 0.5897798E-01[ 0.257E-01, 0.922E-01]  d Ewald  = 0.5896898E-01 0.900E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.841957  see above
  kinetic energy EKIN   =         8.491451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.82 K)
  nose potential ES     =        -9.010510
  nose kinetic   EPS    =         0.028889
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332127 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5771
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        802.73        795.94

    ORTHCH:  cpu time    0.1025: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    5.9818: real time    6.3812


--------------------------------------- Iteration   1241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5396: real time    1.5397
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7143: real time    1.7508

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.8664200E-02  (-0.6718328E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0617821 magnetization 

  free energy =  -0.460850621099E+03  energy without entropy=  -0.460620961360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1228
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0369: real time    1.0379
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2276: real time    1.2549

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6733898E-05  (-0.6703275E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0617647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5952
  0.5952

  free energy =  -0.460850627832E+03  energy without entropy=  -0.460620968828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9302: real time    0.9304
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0553: real time    1.0724

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4086360E-07  (-0.1205969E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0617647 magnetization 

  free energy =  -0.460850627873E+03  energy without entropy=  -0.460620970341E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.30826  -626.45809  -623.90490     2.12999     2.11354    -2.63080
  Hartree     4.15311     5.33372     6.56557     0.36418     0.21917    -0.07537
  E(xc)    -439.50144  -439.67870  -439.53460    -0.02821    -0.02215    -0.04568
  Local      24.42310    20.36301    19.60729    -1.90980    -0.93092    -0.31355
  n-local   376.66813   376.66813   376.66813     0.00000     0.00000     0.00000
  augment    17.15308    17.15308    17.15308     0.00000     0.00000     0.00000
  Kinetic   619.21829   625.41619   620.11864     0.09739     0.40115     1.50038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.89451    10.88585     8.76172     0.65354     1.78079    -1.56501
  in kB       1.85087     3.41815     2.75118     0.20521     0.55917    -0.49141
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.46 kB
  Total+kin.     3.721       5.133       4.536       0.141       0.494      -0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85062787 eV

  energy  without entropy=     -460.62097034  energy(sigma->0) =     -460.73579911
 
 d Force = 0.8700972E-02[-0.812E-02, 0.255E-01]  d Energy = 0.8670919E-02 0.301E-04
 d Force = 0.6641389E-01[ 0.326E-01, 0.100E+00]  d Ewald  = 0.6640458E-01 0.931E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.3354


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.850628  see above
  kinetic energy EKIN   =         8.616160
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.70 K)
  nose potential ES     =        -9.142292
  nose kinetic   EPS    =         0.043832
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332929 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5481
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        802.46        795.90

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9934: real time    6.4784


--------------------------------------- Iteration   1242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4723: real time    1.4725
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6478: real time    1.6858

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.9111106E-02  (-0.6275810E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0617126 magnetization 

  free energy =  -0.460859738939E+03  energy without entropy=  -0.460629808835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1107
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0739: real time    1.0741
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2539: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3660346E-05  (-0.3657426E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7212
  0.7212

  free energy =  -0.460859742599E+03  energy without entropy=  -0.460629819667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8407: real time    0.8409
       DOS:  cpu time    0.0023: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.9671: real time    0.9894

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2766774E-07  (-0.5871998E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616917 magnetization 

  free energy =  -0.460859742627E+03  energy without entropy=  -0.460629817339E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.39663  -626.56800  -623.77896     2.14512     2.11580    -2.62527
  Hartree     4.14219     5.25165     6.59319     0.35199     0.23334    -0.09198
  E(xc)    -439.49664  -439.67339  -439.52819    -0.02943    -0.02195    -0.04586
  Local      24.48116    20.53330    19.52890    -1.89438    -0.96691    -0.26451
  n-local   376.65193   376.65193   376.65193     0.00000     0.00000     0.00000
  augment    17.15251    17.15251    17.15251     0.00000     0.00000     0.00000
  Kinetic   619.25613   625.41935   620.03673     0.13715     0.38930     1.52821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.87916    10.85585     8.74460     0.71046     1.74959    -1.49941
  in kB       1.84605     3.40873     2.74580     0.22308     0.54937    -0.47081
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.49 kB
  Total+kin.     3.736       5.150       4.572       0.158       0.489      -0.613


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85974263 eV

  energy  without entropy=     -460.62981734  energy(sigma->0) =     -460.74477998
 
 d Force = 0.9110274E-02[-0.797E-02, 0.262E-01]  d Energy = 0.9114753E-02-0.448E-05
 d Force = 0.7235577E-01[ 0.379E-01, 0.107E+00]  d Ewald  = 0.7234582E-01 0.995E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2261


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.859743  see above
  kinetic energy EKIN   =         8.766098
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.36 K)
  nose potential ES     =        -9.299736
  nose kinetic   EPS    =         0.059465
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333916 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.6036
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        802.77        796.09

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
     LOOP+:  cpu time    5.8502: real time    6.2885


--------------------------------------- Iteration   1243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1222
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4917: real time    1.4920
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.6669: real time    1.7093

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.8880390E-02  (-0.6466145E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616361 magnetization 

  free energy =  -0.460868622989E+03  energy without entropy=  -0.460638245258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1164
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.0477: real time    1.0481
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2362: real time    1.2595

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4181113E-05  (-0.4161362E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223

  free energy =  -0.460868627170E+03  energy without entropy=  -0.460638250969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1035
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8651: real time    0.8654
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9867: real time    0.9976

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3825335E-08  (-0.8281424E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616119 magnetization 

  free energy =  -0.460868627174E+03  energy without entropy=  -0.460638252529E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3359: real time    0.3360
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.48068  -626.68213  -623.65738     2.15723     2.11239    -2.60894
  Hartree     4.13318     5.16827     6.61647     0.33843     0.24703    -0.10874
  E(xc)    -439.49141  -439.66789  -439.52227    -0.03049    -0.02167    -0.04608
  Local      24.53292    20.71167    19.45766    -1.87091    -1.00001    -0.21777
  n-local   376.63568   376.63568   376.63568     0.00000     0.00000     0.00000
  augment    17.15190    17.15190    17.15190     0.00000     0.00000     0.00000
  Kinetic   619.30239   625.40962   619.95602     0.17782     0.37741     1.55454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.87250    10.81562     8.72659     0.77208     1.71515    -1.42699
  in kB       1.84396     3.39610     2.74015     0.24243     0.53856    -0.44807
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.51 kB
  Total+kin.     3.757       5.168       4.614       0.177       0.483      -0.599


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86862717 eV

  energy  without entropy=     -460.63825253  energy(sigma->0) =     -460.75343985
 
 d Force = 0.8890158E-02[-0.845E-02, 0.262E-01]  d Energy = 0.8884547E-02 0.561E-05
 d Force = 0.7661486E-01[ 0.415E-01, 0.112E+00]  d Ewald  = 0.7660422E-01 0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2284


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.868627  see above
  kinetic energy EKIN   =         8.938435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.71 K)
  nose potential ES     =        -9.479139
  nose kinetic   EPS    =         0.074311
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335020 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5617
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        802.77        795.55

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.8775: real time    6.2608


--------------------------------------- Iteration   1244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1231
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.4956: real time    1.4960
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6712: real time    1.7133

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.7995503E-02  (-0.6680953E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0615503 magnetization 

  free energy =  -0.460876622673E+03  energy without entropy=  -0.460645603415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1227
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2646: real time    1.2879

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3263332E-05  (-0.3266967E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0615209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.7400

  free energy =  -0.460876625937E+03  energy without entropy=  -0.460645611589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1115
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8332: real time    0.8334
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9571: real time    0.9737

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1756734E-07  (-0.5602022E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0615209 magnetization 

  free energy =  -0.460876625954E+03  energy without entropy=  -0.460645609557E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.55878  -626.80004  -623.54038     2.16603     2.10307    -2.58230
  Hartree     4.12334     5.08485     6.63720     0.32352     0.26033    -0.12574
  E(xc)    -439.48590  -439.66245  -439.51687    -0.03137    -0.02133    -0.04637
  Local      24.57973    20.89634    19.39181    -1.83952    -1.03041    -0.17316
  n-local   376.61889   376.61889   376.61889     0.00000     0.00000     0.00000
  augment    17.15122    17.15122    17.15122     0.00000     0.00000     0.00000
  Kinetic   619.35724   625.38703   619.87760     0.21945     0.36536     1.57881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.87426    10.76434     8.70798     0.83810     1.67702    -1.34876
  in kB       1.84451     3.38000     2.73430     0.26316     0.52658    -0.42351
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.54 kB
  Total+kin.     3.786       5.187       4.660       0.195       0.476      -0.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87662595 eV

  energy  without entropy=     -460.64560956  energy(sigma->0) =     -460.76111776
 
 d Force = 0.8001658E-02[-0.965E-02, 0.257E-01]  d Energy = 0.7998781E-02 0.288E-05
 d Force = 0.7901753E-01[ 0.431E-01, 0.115E+00]  d Ewald  = 0.7900651E-01 0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2179


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.876626  see above
  kinetic energy EKIN   =         9.129704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.66 K)
  nose potential ES     =        -9.676246
  nose kinetic   EPS    =         0.086940
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336228 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3776: real time    0.5691
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6396.09 KBytes
  max/ min on nodes  :        803.05        796.13

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.8715: real time    6.2629


--------------------------------------- Iteration   1245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5697: real time    1.5700
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7447: real time    1.7837

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6318306E-02  (-0.7129489E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614515 magnetization 

  free energy =  -0.460882944243E+03  energy without entropy=  -0.460651088931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0898: real time    1.0900
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2756: real time    1.2939

 eigenvalue-minimisations  :   564
 total energy-change (2. order) :-0.5634777E-05  (-0.5612431E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6404
  0.6404

  free energy =  -0.460882949878E+03  energy without entropy=  -0.460651093759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1098
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9407: real time    0.9409
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0660: real time    1.0795

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2759361E-07  (-0.1039865E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614242 magnetization 

  free energy =  -0.460882949905E+03  energy without entropy=  -0.460651096411E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.62928  -626.92117  -623.42816     2.17125     2.08765    -2.54590
  Hartree     4.11717     5.00150     6.65299     0.30731     0.27327    -0.14301
  E(xc)    -439.48034  -439.65727  -439.51179    -0.03214    -0.02097    -0.04677
  Local      24.61524    21.08657    19.33396    -1.80049    -1.05841    -0.13065
  n-local   376.60484   376.60484   376.60484     0.00000     0.00000     0.00000
  augment    17.15050    17.15050    17.15050     0.00000     0.00000     0.00000
  Kinetic   619.42171   625.35184   619.80196     0.26230     0.35343     1.60084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.88834    10.70530     8.69281     0.90823     1.63497    -1.26550
  in kB       1.84894     3.36146     2.72954     0.28518     0.51338    -0.39736
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.58 kB
  Total+kin.     3.822       5.206       4.712       0.214       0.468      -0.565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88294991 eV

  energy  without entropy=     -460.65109641  energy(sigma->0) =     -460.76702316
 
 d Force = 0.6318813E-02[-0.117E-01, 0.244E-01]  d Energy = 0.6323951E-02-0.514E-05
 d Force = 0.7940921E-01[ 0.426E-01, 0.116E+00]  d Ewald  = 0.7939839E-01 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.882950  see above
  kinetic energy EKIN   =         9.335660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.05 K)
  nose potential ES     =        -9.886337
  nose kinetic   EPS    =         0.096112
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337515 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5398
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6394.45 KBytes
  max/ min on nodes  :        803.20        796.52

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    6.0715: real time    6.4243


--------------------------------------- Iteration   1246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1192
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.4537: real time    1.4542
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6288: real time    1.6685

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.3830166E-02  (-0.7147075E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613612 magnetization 

  free energy =  -0.460886780044E+03  energy without entropy=  -0.460653883889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1142
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4192263E-05  (-0.4193597E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  0.7823

  free energy =  -0.460886784237E+03  energy without entropy=  -0.460653892208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1148
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8351: real time    0.8354
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9612: real time    0.9783

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.4285448E-07  (-0.6664395E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613354 magnetization 

  free energy =  -0.460886784279E+03  energy without entropy=  -0.460653890608E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3362: real time    0.3364
    STRESS:  cpu time    0.1245: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.69054  -627.04484  -623.32091     2.17267     2.06599    -2.50038
  Hartree     4.11111     4.91948     6.66639     0.28999     0.28584    -0.16061
  E(xc)    -439.47508  -439.65247  -439.50677    -0.03287    -0.02060    -0.04726
  Local      24.64149    21.28038    19.28145    -1.75426    -1.08418    -0.09003
  n-local   376.59011   376.59011   376.59011     0.00000     0.00000     0.00000
  augment    17.14986    17.14986    17.14986     0.00000     0.00000     0.00000
  Kinetic   619.49627   625.30431   619.73047     0.30633     0.34141     1.62003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.91173    10.63534     8.67912     0.98187     1.58846    -1.17824
  in kB       1.85628     3.33949     2.72524     0.30831     0.49878    -0.36997
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.62 kB
  Total+kin.     3.863       5.223       4.767       0.233       0.459      -0.546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88678428 eV

  energy  without entropy=     -460.65389061  energy(sigma->0) =     -460.77033744
 
 d Force = 0.3828938E-02[-0.146E-01, 0.222E-01]  d Energy = 0.3834374E-02-0.544E-05
 d Force = 0.7768234E-01[ 0.399E-01, 0.115E+00]  d Ewald  = 0.7767104E-01 0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2304


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0147

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.886784  see above
  kinetic energy EKIN   =         9.551368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.76 K)
  nose potential ES     =       -10.104328
  nose kinetic   EPS    =         0.100901
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338842 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.5928
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6395.55 KBytes
  max/ min on nodes  :        803.55        796.91

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    5.8323: real time    6.2540


--------------------------------------- Iteration   1247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1174
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5055: real time    1.5058
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6805: real time    1.7177

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.6118596E-03  (-0.7655389E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0612899 magnetization 

  free energy =  -0.460887396096E+03  energy without entropy=  -0.460653260353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0504: real time    1.0507
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2383: real time    1.2563

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3566539E-05  (-0.3542676E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0612597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.6320

  free energy =  -0.460887399663E+03  energy without entropy=  -0.460653264138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.8475: real time    0.8476
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9688: real time    0.9866

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.3626610E-08  (-0.8235040E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0612597 magnetization 

  free energy =  -0.460887399659E+03  energy without entropy=  -0.460653266700E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3366: real time    0.3367
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.74094  -627.17025  -623.21886     2.17012     2.03801    -2.44641
  Hartree     4.11019     4.83915     6.67465     0.27157     0.29823    -0.17855
  E(xc)    -439.47070  -439.64787  -439.50157    -0.03366    -0.02025    -0.04780
  Local      24.65153    21.47657    19.23733    -1.70123    -1.10830    -0.05118
  n-local   376.58433   376.58433   376.58433     0.00000     0.00000     0.00000
  augment    17.14931    17.14931    17.14931     0.00000     0.00000     0.00000
  Kinetic   619.58245   625.24446   619.66340     0.35183     0.32960     1.63617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.95469    10.56421     8.67709     1.05864     1.53728    -1.08777
  in kB       1.86977     3.31716     2.72460     0.33241     0.48270    -0.34156
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.66 kB
  Total+kin.     3.912       5.241       4.828       0.252       0.450      -0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88739966 eV

  energy  without entropy=     -460.65326670  energy(sigma->0) =     -460.77033318
 
 d Force = 0.6152715E-03[-0.181E-01, 0.193E-01]  d Energy = 0.6153797E-03-0.108E-06
 d Force = 0.7377413E-01[ 0.351E-01, 0.112E+00]  d Ewald  = 0.7376219E-01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.887400  see above
  kinetic energy EKIN   =         9.771321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.59 K)
  nose potential ES     =       -10.324895
  nose kinetic   EPS    =         0.100803
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340170 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5739
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6394.80 KBytes
  max/ min on nodes  :        801.99        797.03

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    5.8723: real time    6.2510


--------------------------------------- Iteration   1248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4998: real time    1.5001
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6751: real time    1.7132

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.3284403E-02  (-0.7847173E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0612307 magnetization 

  free energy =  -0.460884115260E+03  energy without entropy=  -0.460648540631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0580: real time    1.0585
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2477: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3573472E-05  (-0.3572536E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0611980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  0.7419

  free energy =  -0.460884118833E+03  energy without entropy=  -0.460648553820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8496: real time    0.8498
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9756: real time    0.9924

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2870411E-07  (-0.5783745E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0611980 magnetization 

  free energy =  -0.460884118862E+03  energy without entropy=  -0.460648550330E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.77899  -627.29649  -623.12223     2.16348     2.00365    -2.38476
  Hartree     4.11093     4.76155     6.68005     0.25217     0.31063    -0.19703
  E(xc)    -439.46782  -439.64310  -439.49619    -0.03452    -0.01988    -0.04829
  Local      24.64737    21.67306    19.19931    -1.64199    -1.13128    -0.01359
  n-local   376.57803   376.57803   376.57803     0.00000     0.00000     0.00000
  augment    17.14886    17.14886    17.14886     0.00000     0.00000     0.00000
  Kinetic   619.68064   625.17269   619.60182     0.39873     0.31773     1.64862
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.00752    10.48311     8.67815     1.13787     1.48085    -0.99505
  in kB       1.88636     3.29169     2.72494     0.35729     0.46499    -0.31244
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.70 kB
  Total+kin.     3.965       5.256       4.891       0.271       0.439      -0.501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88411886 eV

  energy  without entropy=     -460.64855033  energy(sigma->0) =     -460.76633460
 
 d Force =-0.3274579E-02[-0.223E-01, 0.158E-01]  d Energy =-0.3280797E-02 0.622E-05
 d Force = 0.6767876E-01[ 0.281E-01, 0.107E+00]  d Ewald  = 0.6766705E-01 0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.884119  see above
  kinetic energy EKIN   =         9.989472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.37 K)
  nose potential ES     =       -10.542611
  nose kinetic   EPS    =         0.095796
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341462 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3745: real time    0.5658
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6392.73 KBytes
  max/ min on nodes  :        802.85        796.60

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    5.8661: real time    6.2483


--------------------------------------- Iteration   1249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.3849: real time    1.3853
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5589: real time    1.5979

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.7874676E-02  (-0.8098187E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0611916 magnetization 

  free energy =  -0.460876244157E+03  energy without entropy=  -0.460639052870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0465: real time    1.0467
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2357: real time    1.2566

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2709984E-05  (-0.2670696E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0611612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5870
  0.5870

  free energy =  -0.460876246867E+03  energy without entropy=  -0.460639056982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8721: real time    0.8723
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9978: real time    1.0152

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.3928108E-07  (-0.6772184E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0611612 magnetization 

  free energy =  -0.460876246828E+03  energy without entropy=  -0.460639059415E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.80333  -627.42253  -623.03129     2.15269     1.96294    -2.31621
  Hartree     4.11804     4.68736     6.68042     0.23195     0.32307    -0.21595
  E(xc)    -439.46698  -439.63782  -439.49078    -0.03541    -0.01946    -0.04867
  Local      24.62253    21.86810    19.16990    -1.57743    -1.15349     0.02287
  n-local   376.57184   376.57184   376.57184     0.00000     0.00000     0.00000
  augment    17.14859    17.14859    17.14859     0.00000     0.00000     0.00000
  Kinetic   619.79237   625.08917   619.54594     0.44731     0.30598     1.65694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.07158    10.39322     8.68312     1.21911     1.41904    -0.90102
  in kB       1.90647     3.26346     2.72649     0.38280     0.44558    -0.28292
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.75 kB
  Total+kin.     4.020       5.266       4.954       0.290       0.427      -0.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87624683 eV

  energy  without entropy=     -460.63905941  energy(sigma->0) =     -460.75765312
 
 d Force =-0.7840893E-02[-0.273E-01, 0.116E-01]  d Energy =-0.7872034E-02 0.311E-04
 d Force = 0.5944950E-01[ 0.189E-01, 0.100E+00]  d Ewald  = 0.5943813E-01 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.876247  see above
  kinetic energy EKIN   =        10.199319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.89 K)
  nose potential ES     =       -10.752093
  nose kinetic   EPS    =         0.086358
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342663 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3742: real time    0.5553
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6395.27 KBytes
  max/ min on nodes  :        802.19        797.03

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    5.7691: real time    6.1459


--------------------------------------- Iteration   1250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3433: real time    1.3437
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5186: real time    1.5558

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.1296992E-01  (-0.9056987E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0611815 magnetization 

  free energy =  -0.460863276943E+03  energy without entropy=  -0.460624297321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1115
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0477: real time    1.0479
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2346: real time    1.2524

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2795176E-05  (-0.2783985E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0611488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7105
  0.7105

  free energy =  -0.460863279739E+03  energy without entropy=  -0.460624308930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1052
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8365: real time    0.8367
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9584: real time    0.9697

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.7187282E-08  (-0.5842865E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0611488 magnetization 

  free energy =  -0.460863279746E+03  energy without entropy=  -0.460624304574E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.81278  -627.54724  -622.94632     2.13779     1.91597    -2.24166
  Hartree     4.12857     4.61747     6.67767     0.21108     0.33577    -0.23540
  E(xc)    -439.46841  -439.63205  -439.48570    -0.03625    -0.01901    -0.04890
  Local      24.57871    22.05960    19.14731    -1.50846    -1.17548     0.05865
  n-local   376.58060   376.58060   376.58060     0.00000     0.00000     0.00000
  augment    17.14848    17.14848    17.14848     0.00000     0.00000     0.00000
  Kinetic   619.91802   624.99430   619.49657     0.49740     0.29405     1.66050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.16170    10.30966     8.70712     1.30156     1.35130    -0.80681
  in kB       1.93477     3.23723     2.73403     0.40869     0.42431    -0.25334
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.79 kB
  Total+kin.     4.082       5.275       5.021       0.308       0.414      -0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86327975 eV

  energy  without entropy=     -460.62430457  energy(sigma->0) =     -460.74379216
 
 d Force =-0.1295481E-01[-0.326E-01, 0.670E-02]  d Energy =-0.1296708E-01 0.123E-04
 d Force = 0.4920170E-01[ 0.784E-02, 0.906E-01]  d Ewald  = 0.4919102E-01 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2122


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.863280  see above
  kinetic energy EKIN   =        10.394234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.94 K)
  nose potential ES     =       -10.948166
  nose kinetic   EPS    =         0.073432
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343780 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5605
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        802.62        796.72

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time    5.7026: real time    6.0505


--------------------------------------- Iteration   1251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5104: real time    1.5107
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6849: real time    1.7217

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1841408E-01  (-0.9176097E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0611867 magnetization 

  free energy =  -0.460844865662E+03  energy without entropy=  -0.460603958335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    1.0479: real time    1.0483
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0048: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2348: real time    1.2560

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4054364E-05  (-0.4052039E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0611535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464

  free energy =  -0.460844869716E+03  energy without entropy=  -0.460603963847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8553: real time    0.8556
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9690: real time    0.9950

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1421677E-07  (-0.7799996E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0611535 magnetization 

  free energy =  -0.460844869730E+03  energy without entropy=  -0.460603965403E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.80641  -627.66939  -622.86766     2.11887     1.86287    -2.16203
  Hartree     4.14628     4.55297     6.66963     0.18976     0.34886    -0.25532
  E(xc)    -439.47196  -439.62632  -439.48136    -0.03699    -0.01856    -0.04898
  Local      24.51064    22.24522    19.13403    -1.43612    -1.19773     0.09399
  n-local   376.59207   376.59207   376.59207     0.00000     0.00000     0.00000
  augment    17.14850    17.14850    17.14850     0.00000     0.00000     0.00000
  Kinetic   620.05879   624.88811   619.45380     0.54911     0.28203     1.65887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.26642    10.21967     8.73752     1.38463     1.27747    -0.71348
  in kB       1.96765     3.20897     2.74358     0.43477     0.40112    -0.22403
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.84 kB
  Total+kin.     4.146       5.278       5.085       0.327       0.400      -0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84486973 eV

  energy  without entropy=     -460.60396540  energy(sigma->0) =     -460.72441757
 
 d Force =-0.1842325E-01[-0.383E-01, 0.144E-02]  d Energy =-0.1841002E-01-0.132E-04
 d Force = 0.3712454E-01[-0.500E-02, 0.793E-01]  d Ewald  = 0.3711409E-01 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2224


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.844870  see above
  kinetic energy EKIN   =        10.567787
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.34 K)
  nose potential ES     =       -11.126022
  nose kinetic   EPS    =         0.058324
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344781 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5752
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.95        797.07

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    5.8681: real time    6.2670


--------------------------------------- Iteration   1252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5065: real time    1.5067
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6815: real time    1.7194

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.2420828E-01  (-0.8239814E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0612076 magnetization 

  free energy =  -0.460820661439E+03  energy without entropy=  -0.460577709660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1107
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0502: real time    1.0504
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2398: real time    1.2554

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4034084E-05  (-0.4009451E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0611810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.460820665473E+03  energy without entropy=  -0.460577723721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1145
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    0.8969: real time    0.8970
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0238: real time    1.0401

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1210856E-07  (-0.7293672E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0611810 magnetization 

  free energy =  -0.460820665485E+03  energy without entropy=  -0.460577718554E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.78357  -627.78768  -622.79569     2.09613     1.80384    -2.07828
  Hartree     4.16872     4.49408     6.65853     0.16829     0.36248    -0.27579
  E(xc)    -439.47724  -439.62140  -439.47818    -0.03768    -0.01814    -0.04897
  Local      24.41992    22.42356    19.12801    -1.36153    -1.22064     0.12943
  n-local   376.61642   376.61642   376.61642     0.00000     0.00000     0.00000
  augment    17.14873    17.14873    17.14873     0.00000     0.00000     0.00000
  Kinetic   620.21505   624.77107   619.41828     0.60215     0.26955     1.65145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.39655    10.13330     8.78461     1.46735     1.19709    -0.62216
  in kB       2.00851     3.18185     2.75836     0.46075     0.37589    -0.19536
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.88 kB
  Total+kin.     4.213       5.276       5.150       0.345       0.384      -0.395


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82066548 eV

  energy  without entropy=     -460.57771855  energy(sigma->0) =     -460.69919202
 
 d Force =-0.2419904E-01[-0.443E-01,-0.410E-02]  d Energy =-0.2420425E-01 0.521E-05
 d Force = 0.2349584E-01[-0.193E-01, 0.663E-01]  d Ewald  = 0.2348573E-01 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.820665  see above
  kinetic energy EKIN   =        10.713898
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.88 K)
  nose potential ES     =       -11.281381
  nose kinetic   EPS    =         0.042560
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345589 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5558
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.06        797.19

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    5.9315: real time    6.2996


--------------------------------------- Iteration   1253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1242
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5038: real time    1.5041
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6788: real time    1.7225

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3017654E-01  (-0.8065561E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612614 magnetization 

  free energy =  -0.460790488935E+03  energy without entropy=  -0.460545424643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1153
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3670124E-05  (-0.3639569E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6053
  0.6053

  free energy =  -0.460790492605E+03  energy without entropy=  -0.460545425986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8982: real time    0.8984
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0250: real time    1.0425

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.5637503E-08  (-0.7723821E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612412 magnetization 

  free energy =  -0.460790492600E+03  energy without entropy=  -0.460545429017E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3351
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.74395  -627.90080  -622.73084     2.06986     1.73914    -1.99143
  Hartree     4.19911     4.44232     6.64203     0.14690     0.37672    -0.29673
  E(xc)    -439.48386  -439.61789  -439.47648    -0.03843    -0.01769    -0.04891
  Local      24.30250    22.59181    19.13208    -1.28591    -1.24461     0.16528
  n-local   376.63733   376.63733   376.63733     0.00000     0.00000     0.00000
  augment    17.14926    17.14926    17.14926     0.00000     0.00000     0.00000
  Kinetic   620.38760   624.64358   619.38985     0.65648     0.25661     1.63795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.53650    10.03410     8.83174     1.54890     1.11017    -0.53385
  in kB       2.05246     3.15070     2.77316     0.48635     0.34859    -0.16763
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      4.92 kB
  Total+kin.     4.277       5.264       5.207       0.362       0.366      -0.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79049260 eV

  energy  without entropy=     -460.54542902  energy(sigma->0) =     -460.66796081
 
 d Force =-0.3016386E-01[-0.504E-01,-0.991E-02]  d Energy =-0.3017289E-01 0.903E-05
 d Force = 0.8659833E-02[-0.346E-01, 0.520E-01]  d Ewald  = 0.8650931E-02 0.890E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2201


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.790493  see above
  kinetic energy EKIN   =        10.827240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.40 K)
  nose potential ES     =       -11.410640
  nose kinetic   EPS    =         0.027706
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346187 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5683
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        804.18        796.52

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.9592: real time    6.3563


--------------------------------------- Iteration   1254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1242
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.3063: real time    1.3065
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4826: real time    1.5249

 eigenvalue-minimisations  :   708
 total energy-change (2. order) : 0.3602469E-01  (-0.8607787E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613518 magnetization 

  free energy =  -0.460754467919E+03  energy without entropy=  -0.460507251568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2719

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3291954E-05  (-0.3282393E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515

  free energy =  -0.460754471211E+03  energy without entropy=  -0.460507258964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8520: real time    0.8522
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9660: real time    0.9948

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1403123E-07  (-0.6509211E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613341 magnetization 

  free energy =  -0.460754471225E+03  energy without entropy=  -0.460507255438E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.68759  -628.00742  -622.67358     2.04048     1.66910    -1.90250
  Hartree     4.23532     4.39745     6.62216     0.12588     0.39175    -0.31813
  E(xc)    -439.49169  -439.61580  -439.47642    -0.03925    -0.01715    -0.04880
  Local      24.16049    22.74887    19.14450    -1.21055    -1.27001     0.20195
  n-local   376.65462   376.65462   376.65462     0.00000     0.00000     0.00000
  augment    17.15005    17.15005    17.15005     0.00000     0.00000     0.00000
  Kinetic   620.57604   624.50623   619.36893     0.71155     0.24273     1.61799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.68575     9.92251     8.87877     1.62811     1.01643    -0.44949
  in kB       2.09932     3.11566     2.78793     0.51123     0.31916    -0.14114
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      4.95 kB
  Total+kin.     4.338       5.240       5.257       0.379       0.346      -0.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75447123 eV

  energy  without entropy=     -460.50725544  energy(sigma->0) =     -460.63086333
 
 d Force =-0.3600571E-01[-0.562E-01,-0.158E-01]  d Energy =-0.3602137E-01 0.157E-04
 d Force =-0.6999857E-02[-0.507E-01, 0.367E-01]  d Ewald  =-0.7007812E-02 0.796E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.754471  see above
  kinetic energy EKIN   =        10.903748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.77 K)
  nose potential ES     =       -11.511004
  nose kinetic   EPS    =         0.015178
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346550 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5464
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        804.10        796.13

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time    5.7024: real time    6.0556


--------------------------------------- Iteration   1255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5049: real time    1.5052
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6793: real time    1.7168

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.4152455E-01  (-0.9110181E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614702 magnetization 

  free energy =  -0.460712946661E+03  energy without entropy=  -0.460463593823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0601: real time    1.0604
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4061991E-05  (-0.4040051E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.460712950723E+03  energy without entropy=  -0.460463588884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1204
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8869: real time    0.8871
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0140: real time    1.0365

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1310491E-07  (-0.8934308E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614537 magnetization 

  free energy =  -0.460712950710E+03  energy without entropy=  -0.460463594640E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.61492  -628.10619  -622.62443     2.00847     1.59408    -1.81251
  Hartree     4.27975     4.36113     6.59677     0.10549     0.40770    -0.33988
  E(xc)    -439.50094  -439.61442  -439.47797    -0.04012    -0.01651    -0.04856
  Local      23.99169    22.89168    19.16793    -1.13676    -1.29705     0.23966
  n-local   376.67933   376.67933   376.67933     0.00000     0.00000     0.00000
  augment    17.15107    17.15107    17.15107     0.00000     0.00000     0.00000
  Kinetic   620.78027   624.35940   619.35521     0.76717     0.22776     1.59146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.85476     9.81051     8.93642     1.70425     0.91598    -0.36983
  in kB       2.15239     3.08050     2.80603     0.53513     0.28762    -0.11613
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      4.97 kB
  Total+kin.     4.399       5.209       5.300       0.395       0.324      -0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71295071 eV

  energy  without entropy=     -460.46359464  energy(sigma->0) =     -460.58827267
 
 d Force =-0.4149443E-01[-0.617E-01,-0.213E-01]  d Energy =-0.4152052E-01 0.261E-04
 d Force =-0.2304019E-01[-0.669E-01, 0.208E-01]  d Ewald  =-0.2304745E-01 0.727E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2129


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.712951  see above
  kinetic energy EKIN   =        10.940810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.93 K)
  nose potential ES     =       -11.580588
  nose kinetic   EPS    =         0.006070
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346659 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5909
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        804.02        796.13

    ORTHCH:  cpu time    0.1027: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9170: real time    6.3410


--------------------------------------- Iteration   1256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5355: real time    1.5360
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7108: real time    1.7546

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.4649741E-01  (-0.9583835E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616078 magnetization 

  free energy =  -0.460666453317E+03  energy without entropy=  -0.460415011164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0508: real time    1.0512
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2333: real time    1.2571

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4543827E-05  (-0.4534537E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0615983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6377
  0.6377

  free energy =  -0.460666457861E+03  energy without entropy=  -0.460415017458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1075
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8761: real time    0.8764
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9962: real time    1.0134

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2294610E-07  (-0.8216997E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0615983 magnetization 

  free energy =  -0.460666457884E+03  energy without entropy=  -0.460415014369E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3363: real time    0.3367
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.52674  -628.19586  -622.58394     1.97440     1.51446    -1.72249
  Hartree     4.33018     4.33242     6.56811     0.08610     0.42450    -0.36190
  E(xc)    -439.51204  -439.61276  -439.48095    -0.04100    -0.01576    -0.04810
  Local      23.79938    23.01984    19.20040    -1.06587    -1.32565     0.27865
  n-local   376.71324   376.71324   376.71324     0.00000     0.00000     0.00000
  augment    17.15228    17.15228    17.15228     0.00000     0.00000     0.00000
  Kinetic   620.99879   624.20413   619.34885     0.82255     0.21121     1.55819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.04360     9.70179     9.00649     1.77617     0.80876    -0.29565
  in kB       2.21169     3.04636     2.82803     0.55772     0.25395    -0.09283
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      4.99 kB
  Total+kin.     4.458       5.170       5.337       0.410       0.299      -0.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66645788 eV

  energy  without entropy=     -460.41501437  energy(sigma->0) =     -460.54073613
 
 d Force =-0.4651790E-01[-0.666E-01,-0.264E-01]  d Energy =-0.4649283E-01-0.251E-04
 d Force =-0.3898641E-01[-0.829E-01, 0.490E-02]  d Ewald  =-0.3899270E-01 0.629E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.666458  see above
  kinetic energy EKIN   =        10.937339
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.82 K)
  nose potential ES     =       -11.618479
  nose kinetic   EPS    =         0.001025
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346572 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5472
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        803.98        797.03

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time    5.9269: real time    6.2970


--------------------------------------- Iteration   1257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4139: real time    1.4143
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5898: real time    1.6326

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.5091686E-01  (-0.1053012E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0617771 magnetization 

  free energy =  -0.460615540998E+03  energy without entropy=  -0.460362113025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1120
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0598: real time    1.0603
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2667

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3295373E-05  (-0.3279708E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0617799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.460615544294E+03  energy without entropy=  -0.460362109211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8415: real time    0.8417
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9616: real time    0.9849

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.6551090E-08  (-0.6415292E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0617799 magnetization 

  free energy =  -0.460615544287E+03  energy without entropy=  -0.460362114136E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3366: real time    0.3368
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.42420  -628.27526  -622.55271     1.93892     1.43069    -1.63342
  Hartree     4.38871     4.31325     6.53352     0.06795     0.44224    -0.38407
  E(xc)    -439.52549  -439.61023  -439.48504    -0.04192    -0.01498    -0.04738
  Local      23.58257    23.13026    19.24516    -0.99916    -1.35590     0.31909
  n-local   376.75958   376.75958   376.75958     0.00000     0.00000     0.00000
  augment    17.15378    17.15378    17.15378     0.00000     0.00000     0.00000
  Kinetic   621.23074   624.04135   619.34937     0.87723     0.19302     1.51838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.25419     9.60123     9.09216     1.84302     0.69507    -0.22740
  in kB       2.27781     3.01478     2.85493     0.57871     0.21825    -0.07140
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      5.00 kB
  Total+kin.     4.517       5.126       5.369       0.425       0.273      -0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61554429 eV

  energy  without entropy=     -460.36211414  energy(sigma->0) =     -460.48882921
 
 d Force =-0.5091082E-01[-0.709E-01,-0.309E-01]  d Energy =-0.5091360E-01 0.277E-05
 d Force =-0.5436683E-01[-0.981E-01,-0.106E-01]  d Ewald  =-0.5437211E-01 0.528E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.615544  see above
  kinetic energy EKIN   =        10.893920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.47 K)
  nose potential ES     =       -11.624760
  nose kinetic   EPS    =         0.000170
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346215 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5683
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        803.67        796.72

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.7798: real time    6.1699


--------------------------------------- Iteration   1258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1783: real time    1.1785
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3532: real time    1.3915

 eigenvalue-minimisations  :   620
 total energy-change (2. order) : 0.5443993E-01  (-0.1062319E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0619903 magnetization 

  free energy =  -0.460561104362E+03  energy without entropy=  -0.460305825389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1150
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0628: real time    1.0630
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2711

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2640982E-05  (-0.2627301E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0619924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483

  free energy =  -0.460561107003E+03  energy without entropy=  -0.460305830420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1148
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    0.8359: real time    0.8361
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9489: real time    0.9790

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1855597E-07  (-0.6280862E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0619924 magnetization 

  free energy =  -0.460561106985E+03  energy without entropy=  -0.460305826634E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.30878  -628.34332  -622.53136     1.90272     1.34320    -1.54624
  Hartree     4.45300     4.30193     6.49569     0.05128     0.46092    -0.40638
  E(xc)    -439.54152  -439.60706  -439.49002    -0.04287    -0.01420    -0.04640
  Local      23.34536    23.22365    19.29976    -0.93762    -1.38762     0.36121
  n-local   376.80181   376.80181   376.80181     0.00000     0.00000     0.00000
  augment    17.15548    17.15548    17.15548     0.00000     0.00000     0.00000
  Kinetic   621.47375   623.87212   619.35690     0.93019     0.17269     1.47220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46760     9.49313     9.17676     1.90370     0.57498    -0.16561
  in kB       2.34482     2.98084     2.88150     0.59776     0.18054    -0.05200
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.01 kB
  Total+kin.     4.569       5.072       5.390       0.438       0.244      -0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56110698 eV

  energy  without entropy=     -460.30582663  energy(sigma->0) =     -460.43346681
 
 d Force =-0.5443839E-01[-0.741E-01,-0.347E-01]  d Energy =-0.5443730E-01-0.109E-05
 d Force =-0.6871290E-01[-0.112E+00,-0.253E-01]  d Ewald  =-0.6871693E-01 0.403E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2141


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.561107  see above
  kinetic energy EKIN   =        10.812856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.95 K)
  nose potential ES     =       -11.600505
  nose kinetic   EPS    =         0.003119
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345637 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5849
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        802.38        796.84

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.5401: real time    5.9408


--------------------------------------- Iteration   1259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5993: real time    1.5998
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7740: real time    1.8143

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.5699177E-01  (-0.1172056E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0622207 magnetization 

  free energy =  -0.460504115230E+03  energy without entropy=  -0.460247164866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0504: real time    1.0507
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2606

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5717617E-05  (-0.5732541E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0622205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  0.7136

  free energy =  -0.460504120947E+03  energy without entropy=  -0.460247162052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1238
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9433: real time    0.9434
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0712: real time    1.0966

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4483491E-07  (-0.1047615E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0622205 magnetization 

  free energy =  -0.460504120992E+03  energy without entropy=  -0.460247167342E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.18221  -628.39911  -622.52051     1.86653     1.25246    -1.46181
  Hartree     4.52482     4.30078     6.45149     0.03638     0.48051    -0.42857
  E(xc)    -439.55983  -439.60428  -439.49566    -0.04383    -0.01345    -0.04523
  Local      23.08768    23.29684    19.36804    -0.88243    -1.42067     0.40498
  n-local   376.84516   376.84516   376.84516     0.00000     0.00000     0.00000
  augment    17.15730    17.15730    17.15730     0.00000     0.00000     0.00000
  Kinetic   621.72581   623.69766   619.37022     0.98081     0.15019     1.42004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68723     9.38286     9.26455     1.95746     0.44904    -0.11058
  in kB       2.41379     2.94621     2.90906     0.61464     0.14100    -0.03472
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.01 kB
  Total+kin.     4.617       5.010       5.404       0.451       0.213      -0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50412099 eV

  energy  without entropy=     -460.24716734  energy(sigma->0) =     -460.37564417
 
 d Force =-0.5698195E-01[-0.764E-01,-0.376E-01]  d Energy =-0.5698599E-01 0.404E-05
 d Force =-0.8161901E-01[-0.125E+00,-0.387E-01]  d Ewald  =-0.8162230E-01 0.329E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.504121  see above
  kinetic energy EKIN   =        10.697921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.38 K)
  nose potential ES     =       -11.547709
  nose kinetic   EPS    =         0.009057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344853 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5757
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        802.23        797.07

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0781: real time    6.4792


--------------------------------------- Iteration   1260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5838: real time    1.5842
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7601: real time    1.7969

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.5850161E-01  (-0.1292441E-03)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0624477 magnetization 

  free energy =  -0.460445619339E+03  energy without entropy=  -0.460187190651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0383: real time    1.0385
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2290: real time    1.2445

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5539578E-05  (-0.5522824E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0624549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6745
  0.6745

  free energy =  -0.460445624878E+03  energy without entropy=  -0.460187202080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9411: real time    0.9413
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0669: real time    1.0828

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.8681582E-08  (-0.1074734E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0624549 magnetization 

  free energy =  -0.460445624870E+03  energy without entropy=  -0.460187196932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.04648  -628.44182  -622.52082     1.83105     1.15890    -1.38093
  Hartree     4.60115     4.30654     6.40432     0.02352     0.50087    -0.45055
  E(xc)    -439.57953  -439.60328  -439.50190    -0.04475    -0.01269    -0.04393
  Local      22.81483    23.35259    19.44688    -0.83439    -1.45460     0.45051
  n-local   376.89670   376.89670   376.89670     0.00000     0.00000     0.00000
  augment    17.15918    17.15918    17.15918     0.00000     0.00000     0.00000
  Kinetic   621.98376   623.51918   619.38912     1.02796     0.12508     1.36210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91812     9.27761     9.36199     2.00340     0.31756    -0.06280
  in kB       2.48629     2.91317     2.93966     0.62907     0.09971    -0.01972
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.01 kB
  Total+kin.     4.663       4.945       5.411       0.462       0.179      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44562487 eV

  energy  without entropy=     -460.18719693  energy(sigma->0) =     -460.31641090
 
 d Force =-0.5847028E-01[-0.776E-01,-0.394E-01]  d Energy =-0.5849612E-01 0.258E-04
 d Force =-0.9270994E-01[-0.135E+00,-0.503E-01]  d Ewald  =-0.9271242E-01 0.248E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2142


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.445625  see above
  kinetic energy EKIN   =        10.554095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.91 K)
  nose potential ES     =       -11.469209
  nose kinetic   EPS    =         0.016860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343879 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5675
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        801.84        796.60

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0495: real time    6.4218


--------------------------------------- Iteration   1261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4991: real time    1.4993
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6748: real time    1.7169

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.5891507E-01  (-0.1274210E-03)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0626770 magnetization 

  free energy =  -0.460386709813E+03  energy without entropy=  -0.460127034625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0727: real time    1.0731
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2658: real time    1.2878

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4537889E-05  (-0.4545995E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0626904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.460386714351E+03  energy without entropy=  -0.460127033263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1083
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8264: real time    0.8269
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9514: real time    0.9641

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1896842E-07  (-0.7773346E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0626904 magnetization 

  free energy =  -0.460386714370E+03  energy without entropy=  -0.460127037843E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.90369  -628.47082  -622.53291     1.79702     1.06293    -1.30431
  Hartree     4.68392     4.32244     6.35050     0.01281     0.52190    -0.47221
  E(xc)    -439.59949  -439.60518  -439.50884    -0.04558    -0.01189    -0.04254
  Local      22.52695    23.38708    19.54074    -0.79415    -1.48916     0.49777
  n-local   376.94846   376.94846   376.94846     0.00000     0.00000     0.00000
  augment    17.16109    17.16109    17.16109     0.00000     0.00000     0.00000
  Kinetic   622.24548   623.33811   619.41238     1.07110     0.09759     1.29898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15123     9.16968     9.45993     2.04120     0.18137    -0.02231
  in kB       2.55948     2.87927     2.97041     0.64094     0.05695    -0.00700
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.00 kB
  Total+kin.     4.705       4.874       5.412       0.472       0.143      -0.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.38671437 eV

  energy  without entropy=     -460.12703784  energy(sigma->0) =     -460.25687611
 
 d Force =-0.5891480E-01[-0.777E-01,-0.401E-01]  d Energy =-0.5891050E-01-0.430E-05
 d Force =-0.1017042E+00[-0.143E+00,-0.601E-01]  d Ewald  =-0.1017058E+00 0.164E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.386714  see above
  kinetic energy EKIN   =        10.387190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.72 K)
  nose potential ES     =       -11.368550
  nose kinetic   EPS    =         0.025271
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342803 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5729
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        801.48        796.45

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8774: real time    6.2590


--------------------------------------- Iteration   1262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5850: real time    1.5852
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7607: real time    1.8039

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.5829602E-01  (-0.1247621E-03)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0629123 magnetization 

  free energy =  -0.460328418332E+03  energy without entropy=  -0.460067723527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0626: real time    1.0628
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2523: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6824952E-05  (-0.6801524E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0629346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863

  free energy =  -0.460328425156E+03  energy without entropy=  -0.460067738620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9880: real time    0.9883
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1062: real time    1.1323

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2628985E-07  (-0.1324191E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0629346 magnetization 

  free energy =  -0.460328425183E+03  energy without entropy=  -0.460067733579E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.75600  -628.48562  -622.55741     1.76510     0.96495    -1.23258
  Hartree     4.76995     4.34455     6.29365     0.00442     0.54347    -0.49351
  E(xc)    -439.61867  -439.61035  -439.51683    -0.04630    -0.01096    -0.04102
  Local      22.22995    23.40400    19.64640    -0.76217    -1.52384     0.54682
  n-local   376.99535   376.99535   376.99535     0.00000     0.00000     0.00000
  augment    17.16305    17.16305    17.16305     0.00000     0.00000     0.00000
  Kinetic   622.50740   623.15607   619.43966     1.10911     0.06732     1.23113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37954     9.05556     9.55238     2.07016     0.04095     0.01084
  in kB       2.63117     2.84344     2.99944     0.65003     0.01286     0.00340
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.98 kB
  Total+kin.     4.741       4.798       5.405       0.481       0.105      -0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.32842518 eV

  energy  without entropy=     -460.06773358  energy(sigma->0) =     -460.19807938
 
 d Force =-0.5830674E-01[-0.768E-01,-0.399E-01]  d Energy =-0.5828919E-01-0.175E-04
 d Force =-0.1083922E+00[-0.149E+00,-0.675E-01]  d Ewald  =-0.1083932E+00 0.994E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2145


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.328425  see above
  kinetic energy EKIN   =        10.203568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.02 K)
  nose potential ES     =       -11.249847
  nose kinetic   EPS    =         0.033057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341648 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5598
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6396.02 KBytes
  max/ min on nodes  :        802.27        796.09

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1097: real time    6.4991


--------------------------------------- Iteration   1263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5945: real time    1.5948
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7708: real time    1.8092

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.5658516E-01  (-0.1297124E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0631672 magnetization 

  free energy =  -0.460271840001E+03  energy without entropy=  -0.460010376436E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0619: real time    1.0626
       DOS:  cpu time    0.0026: real time    0.0043
    CHARGE:  cpu time    0.0593: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2768

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6931223E-05  (-0.6948959E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0631902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  0.6968

  free energy =  -0.460271846932E+03  energy without entropy=  -0.460010377888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9301: real time    0.9306
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0581: real time    1.0761

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3188597E-07  (-0.1153905E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0631902 magnetization 

  free energy =  -0.460271846964E+03  energy without entropy=  -0.460010382771E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2279: real time    0.2282
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.60560  -628.48587  -622.59491     1.73593     0.86531    -1.16624
  Hartree     4.86085     4.37613     6.22972    -0.00149     0.56526    -0.51416
  E(xc)    -439.63648  -439.61826  -439.52625    -0.04692    -0.00989    -0.03935
  Local      21.92458    23.39959    19.76881    -0.73888    -1.55798     0.59737
  n-local   377.04498   377.04498   377.04498     0.00000     0.00000     0.00000
  augment    17.16511    17.16511    17.16511     0.00000     0.00000     0.00000
  Kinetic   622.76699   622.97496   619.46956     1.14160     0.03463     1.15915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60894     8.94514     9.64551     2.09023    -0.10267     0.03676
  in kB       2.70320     2.80877     3.02869     0.65633    -0.03224     0.01154
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.96 kB
  Total+kin.     4.776       4.722       5.394       0.488       0.065      -0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27184696 eV

  energy  without entropy=     -460.01038277  energy(sigma->0) =     -460.14111487
 
 d Force =-0.5656297E-01[-0.746E-01,-0.385E-01]  d Energy =-0.5657822E-01 0.152E-04
 d Force =-0.1126409E+00[-0.153E+00,-0.726E-01]  d Ewald  =-0.1126414E+00 0.462E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2195


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.271847  see above
  kinetic energy EKIN   =        10.009903
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.00 K)
  nose potential ES     =       -11.117631
  nose kinetic   EPS    =         0.039170
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340406 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3779: real time    0.5571
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        802.89        796.80

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0699: real time    6.4577


--------------------------------------- Iteration   1264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5382: real time    1.5385
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7136: real time    1.7567

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.5364957E-01  (-0.1422478E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0634223 magnetization 

  free energy =  -0.460218197367E+03  energy without entropy=  -0.459956195061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0688: real time    1.0691
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2551: real time    1.2731

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4335605E-05  (-0.4313823E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0634420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.460218201702E+03  energy without entropy=  -0.459956206369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1233
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8489: real time    0.8495
       DOS:  cpu time    0.0022: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.9780: real time    1.0027

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2589422E-07  (-0.9085155E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0634420 magnetization 

  free energy =  -0.460218201676E+03  energy without entropy=  -0.459956201364E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0698: real time    0.0698
    FORLOC:  cpu time    0.2125: real time    0.2125
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.45458  -628.47143  -622.64597     1.71003     0.76433    -1.10572
  Hartree     4.95374     4.41259     6.16286    -0.00490     0.58711    -0.53413
  E(xc)    -439.65276  -439.62771  -439.53742    -0.04744    -0.00869    -0.03749
  Local      21.61659    23.37840    19.90408    -0.72427    -1.59099     0.64936
  n-local   377.10130   377.10130   377.10130     0.00000     0.00000     0.00000
  augment    17.16712    17.16712    17.16712     0.00000     0.00000     0.00000
  Kinetic   623.02039   622.79616   619.50159     1.16761    -0.00067     1.08353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84031     8.84495     9.74208     2.10103    -0.24891     0.05554
  in kB       2.77585     2.77731     3.05901     0.65972    -0.07816     0.01744
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.95 kB
  Total+kin.     4.810       4.649       5.381       0.494       0.024      -0.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21820168 eV

  energy  without entropy=     -459.95620136  energy(sigma->0) =     -460.08720152
 
 d Force =-0.5364497E-01[-0.713E-01,-0.360E-01]  d Energy =-0.5364529E-01 0.320E-06
 d Force =-0.1144181E+00[-0.154E+00,-0.753E-01]  d Ewald  =-0.1144177E+00-0.463E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2323


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.218202  see above
  kinetic energy EKIN   =         9.812857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.88 K)
  nose potential ES     =       -10.976678
  nose kinetic   EPS    =         0.042860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339163 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5670
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        802.93        796.21

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9346: real time    6.3401


--------------------------------------- Iteration   1265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1217
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4830: real time    1.4834
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6593: real time    1.7019

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.4958378E-01  (-0.1386847E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636537 magnetization 

  free energy =  -0.460168617922E+03  energy without entropy=  -0.459906314920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0956: real time    1.0958
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2848: real time    1.3057

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4353858E-05  (-0.4373350E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777

  free energy =  -0.460168622276E+03  energy without entropy=  -0.459906315208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0172: real time    1.0174
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1419: real time    1.1568

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2332445E-07  (-0.8778825E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636725 magnetization 

  free energy =  -0.460168622299E+03  energy without entropy=  -0.459906319468E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.30490  -628.44224  -622.71107     1.68789     0.66226    -1.05134
  Hartree     5.04966     4.45733     6.08892    -0.00575     0.60887    -0.55320
  E(xc)    -439.66771  -439.63718  -439.55023    -0.04787    -0.00742    -0.03547
  Local      21.30739    23.33676    20.05702    -0.71845    -1.62243     0.70250
  n-local   377.15099   377.15099   377.15099     0.00000     0.00000     0.00000
  augment    17.16895    17.16895    17.16895     0.00000     0.00000     0.00000
  Kinetic   623.26488   622.62101   619.53445     1.18693    -0.03809     1.00498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05777     8.74412     9.82754     2.10275    -0.39680     0.06748
  in kB       2.84414     2.74565     3.08584     0.66026    -0.12460     0.02119
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.93 kB
  Total+kin.     4.839       4.576       5.364       0.498      -0.019      -0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.16862230 eV

  energy  without entropy=     -459.90631947  energy(sigma->0) =     -460.03747088
 
 d Force =-0.4960530E-01[-0.668E-01,-0.324E-01]  d Energy =-0.4957938E-01-0.259E-04
 d Force =-0.1137636E+00[-0.152E+00,-0.755E-01]  d Ewald  =-0.1137628E+00-0.712E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2135


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.168622  see above
  kinetic energy EKIN   =         9.618760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.85 K)
  nose potential ES     =       -10.831849
  nose kinetic   EPS    =         0.043742
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337969 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5502
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        803.59        796.48

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0649: real time    6.4471


--------------------------------------- Iteration   1266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5736: real time    1.5745
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7491: real time    1.7884

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4463757E-01  (-0.1239957E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638600 magnetization 

  free energy =  -0.460123984701E+03  energy without entropy=  -0.459861593882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0587: real time    1.0612
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2731

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7302123E-05  (-0.7268113E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.460123992003E+03  energy without entropy=  -0.459861608893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9415: real time    0.9418
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0671: real time    1.0839

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1427588E-07  (-0.1309230E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638859 magnetization 

  free energy =  -0.460123992018E+03  energy without entropy=  -0.459861604295E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.15837  -628.39840  -622.79064     1.66985     0.55936    -1.00332
  Hartree     5.14636     4.50584     6.01190    -0.00399     0.63023    -0.57139
  E(xc)    -439.68154  -439.64538  -439.56424    -0.04821    -0.00612    -0.03331
  Local      21.00182    23.27943    20.22364    -0.72118    -1.65157     0.75675
  n-local   377.19411   377.19411   377.19411     0.00000     0.00000     0.00000
  augment    17.17063    17.17063    17.17063     0.00000     0.00000     0.00000
  Kinetic   623.49712   622.45094   619.56803     1.19889    -0.07765     0.92401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25863     8.64567     9.90194     2.09536    -0.54574     0.07274
  in kB       2.90721     2.71474     3.10920     0.65794    -0.17136     0.02284
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.90 kB
  Total+kin.     4.865       4.507       5.343       0.501      -0.063      -0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12399202 eV

  energy  without entropy=     -459.86160430  energy(sigma->0) =     -459.99279816
 
 d Force =-0.4465082E-01[-0.616E-01,-0.277E-01]  d Energy =-0.4463028E-01-0.205E-04
 d Force =-0.1107934E+00[-0.148E+00,-0.734E-01]  d Ewald  =-0.1107925E+00-0.913E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2174


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.123992  see above
  kinetic energy EKIN   =         9.433288
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.09 K)
  nose potential ES     =       -10.687934
  nose kinetic   EPS    =         0.041813
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336825 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5552
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        803.36        796.41

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0598: real time    6.4336


--------------------------------------- Iteration   1267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1201
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5836: real time    1.5841
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7590: real time    1.7999

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3889109E-01  (-0.1269728E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0640640 magnetization 

  free energy =  -0.460085100910E+03  energy without entropy=  -0.459822832474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0816: real time    1.0820
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2762: real time    1.2945

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6257953E-05  (-0.6262126E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0640865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873

  free energy =  -0.460085107168E+03  energy without entropy=  -0.459822836550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1155
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9535: real time    0.9538
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0711: real time    1.0973

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3225796E-07  (-0.1012086E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0640865 magnetization 

  free energy =  -0.460085107201E+03  energy without entropy=  -0.459822840090E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.01659  -628.34013  -622.88501     1.65618     0.45583    -0.96179
  Hartree     5.24442     4.56129     5.92777     0.00032     0.65094    -0.58851
  E(xc)    -439.69441  -439.65152  -439.57862    -0.04843    -0.00480    -0.03103
  Local      20.70144    23.20330    20.40827    -0.73222    -1.67793     0.81170
  n-local   377.22924   377.22924   377.22924     0.00000     0.00000     0.00000
  augment    17.17219    17.17219    17.17219     0.00000     0.00000     0.00000
  Kinetic   623.71468   622.28731   619.60158     1.20351    -0.11871     0.84132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.43948     8.55019     9.96393     2.07936    -0.69469     0.07168
  in kB       2.96399     2.68475     3.12867     0.65292    -0.21813     0.02251
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.88 kB
  Total+kin.     4.886       4.442       5.320       0.502      -0.108      -0.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.08510720 eV

  energy  without entropy=     -459.82284009  energy(sigma->0) =     -459.95397365
 
 d Force =-0.3887466E-01[-0.555E-01,-0.223E-01]  d Energy =-0.3888482E-01 0.102E-04
 d Force =-0.1056820E+00[-0.142E+00,-0.691E-01]  d Ewald  =-0.1056808E+00-0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.085107  see above
  kinetic energy EKIN   =         9.261464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.75 K)
  nose potential ES     =       -10.549509
  nose kinetic   EPS    =         0.037418
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335734 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5570
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        802.97        796.76

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0952: real time    6.4758


--------------------------------------- Iteration   1268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5340: real time    1.5342
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7089: real time    1.7481

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3239188E-01  (-0.1301917E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0642506 magnetization 

  free energy =  -0.460052715290E+03  energy without entropy=  -0.459790747026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0736: real time    1.0739
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6013502E-05  (-0.5992666E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0642650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6169
  0.6169

  free energy =  -0.460052721304E+03  energy without entropy=  -0.459790761698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9293: real time    0.9295
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0559: real time    1.0721

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2085108E-07  (-0.1123781E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0642650 magnetization 

  free energy =  -0.460052721325E+03  energy without entropy=  -0.459790757335E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2939: real time    0.2943
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.88089  -628.26774  -622.99444     1.64705     0.35182    -0.92682
  Hartree     5.34226     4.61905     5.84066     0.00709     0.67077    -0.60459
  E(xc)    -439.70618  -439.65539  -439.59237    -0.04850    -0.00345    -0.02866
  Local      20.40983    23.11367    20.60653    -0.75092    -1.70093     0.86722
  n-local   377.25913   377.25913   377.25913     0.00000     0.00000     0.00000
  augment    17.17357    17.17357    17.17357     0.00000     0.00000     0.00000
  Kinetic   623.91489   622.13061   619.63527     1.20042    -0.16103     0.75746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60112     8.46141    10.01685     2.05514    -0.84282     0.06462
  in kB       3.01475     2.65688     3.14529     0.64531    -0.26465     0.02029
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.86 kB
  Total+kin.     4.905       4.384       5.296       0.501      -0.154      -0.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.05272132 eV

  energy  without entropy=     -459.79075734  energy(sigma->0) =     -459.92173933
 
 d Force =-0.3239245E-01[-0.487E-01,-0.160E-01]  d Energy =-0.3238588E-01-0.657E-05
 d Force =-0.9864881E-01[-0.135E+00,-0.627E-01]  d Ewald  =-0.9864706E-01-0.175E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.052721  see above
  kinetic energy EKIN   =         9.107587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.97 K)
  nose potential ES     =       -10.420815
  nose kinetic   EPS    =         0.031179
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334770 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5670
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        803.67        796.05

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0157: real time    6.3996


--------------------------------------- Iteration   1269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5654: real time    1.5659
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7406: real time    1.7786

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2539292E-01  (-0.1103264E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0644051 magnetization 

  free energy =  -0.460027328380E+03  energy without entropy=  -0.459765828122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6589567E-05  (-0.6590473E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0644196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.460027334969E+03  energy without entropy=  -0.459765834969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9032: real time    0.9046
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0300: real time    1.0495

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4508547E-07  (-0.1146406E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0644196 magnetization 

  free energy =  -0.460027335014E+03  energy without entropy=  -0.459765837620E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.75236  -628.18166  -623.11911     1.64251     0.24749    -0.89838
  Hartree     5.43998     4.68225     5.74683     0.01622     0.68943    -0.61951
  E(xc)    -439.71650  -439.65722  -439.60444    -0.04838    -0.00202    -0.02619
  Local      20.12848    23.00777    20.82215    -0.77683    -1.72008     0.92291
  n-local   377.28948   377.28948   377.28948     0.00000     0.00000     0.00000
  augment    17.17480    17.17480    17.17480     0.00000     0.00000     0.00000
  Kinetic   624.09595   621.98153   619.66882     1.18980    -0.20386     0.67312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.74834     8.38545    10.06705     2.02333    -0.98905     0.05195
  in kB       3.06097     2.63303     3.16105     0.63532    -0.31056     0.01631
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.84 kB
  Total+kin.     4.922       4.335       5.276       0.499      -0.199      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.02733501 eV

  energy  without entropy=     -459.76583762  energy(sigma->0) =     -459.89658632
 
 d Force =-0.2538583E-01[-0.415E-01,-0.925E-02]  d Energy =-0.2538631E-01 0.479E-06
 d Force =-0.8994472E-01[-0.125E+00,-0.547E-01]  d Ewald  =-0.8994273E-01-0.199E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.027335  see above
  kinetic energy EKIN   =         8.975151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.85 K)
  nose potential ES     =       -10.305649
  nose kinetic   EPS    =         0.023902
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333931 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5604
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.67        795.59

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0267: real time    6.3918


--------------------------------------- Iteration   1270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5865: real time    1.5867
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7613: real time    1.7983

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1790241E-01  (-0.1016637E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0645294 magnetization 

  free energy =  -0.460009432561E+03  energy without entropy=  -0.459748535566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0482: real time    1.0487
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2355: real time    1.2550

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8032140E-05  (-0.8009978E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0645411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6344
  0.6344

  free energy =  -0.460009440594E+03  energy without entropy=  -0.459748551286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9555: real time    0.9557
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0793: real time    1.0971

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.5455695E-07  (-0.1433780E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0645411 magnetization 

  free energy =  -0.460009440648E+03  energy without entropy=  -0.459748547576E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0657
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.63183  -628.08237  -623.25906     1.64251     0.14295    -0.87640
  Hartree     5.53650     4.74713     5.64964     0.02763     0.70668    -0.63319
  E(xc)    -439.72493  -439.65748  -439.61405    -0.04804    -0.00047    -0.02365
  Local      19.85982    22.89013    21.05134    -0.80923    -1.73492     0.97846
  n-local   377.30882   377.30882   377.30882     0.00000     0.00000     0.00000
  augment    17.17576    17.17576    17.17576     0.00000     0.00000     0.00000
  Kinetic   624.25579   621.84033   619.70258     1.17168    -0.24682     0.58868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86844     8.31084    10.10353     1.98455    -1.13259     0.03390
  in kB       3.09869     2.60960     3.17250     0.62315    -0.35563     0.01064
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.83 kB
  Total+kin.     4.936       4.292       5.255       0.495      -0.244      -0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.00944065 eV

  energy  without entropy=     -459.74854758  energy(sigma->0) =     -459.87899411
 
 d Force =-0.1792598E-01[-0.338E-01,-0.201E-02]  d Energy =-0.1789437E-01-0.316E-04
 d Force =-0.7986704E-01[-0.115E+00,-0.451E-01]  d Ewald  =-0.7986490E-01-0.214E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2197


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.009441  see above
  kinetic energy EKIN   =         8.866975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.49 K)
  nose potential ES     =       -10.207282
  nose kinetic   EPS    =         0.016470
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333277 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5568
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        804.34        795.82

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0711: real time    6.4458


--------------------------------------- Iteration   1271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6122: real time    1.6124
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7879: real time    1.8294

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1022281E-01  (-0.1029527E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0646220 magnetization 

  free energy =  -0.459999217779E+03  energy without entropy=  -0.459739043998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1692: real time    1.1694
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3581: real time    1.3790

 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.7221508E-05  (-0.7214223E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0646335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572

  free energy =  -0.459999225001E+03  energy without entropy=  -0.459739051223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1276
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9753: real time    0.9758
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1047: real time    1.1319

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6158052E-07  (-0.1140814E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0646335 magnetization 

  free energy =  -0.459999225062E+03  energy without entropy=  -0.459739053350E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.51983  -627.97044  -623.41429     1.64690     0.03832    -0.86073
  Hartree     5.63188     4.81623     5.54604     0.04111     0.72243    -0.64549
  E(xc)    -439.73108  -439.65662  -439.62084    -0.04750     0.00117    -0.02106
  Local      19.60469    22.75880    21.29693    -0.84742    -1.74524     1.03336
  n-local   377.32030   377.32030   377.32030     0.00000     0.00000     0.00000
  augment    17.17649    17.17649    17.17649     0.00000     0.00000     0.00000
  Kinetic   624.39343   621.70721   619.73667     1.14642    -0.28924     0.50478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96438     8.24047    10.12980     1.93950    -1.27255     0.01087
  in kB       3.12881     2.58750     3.18075     0.60900    -0.39958     0.00341
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.81 kB
  Total+kin.     4.946       4.256       5.236       0.491      -0.289      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.99922506 eV

  energy  without entropy=     -459.73905335  energy(sigma->0) =     -459.86913921
 
 d Force =-0.1021736E-01[-0.261E-01, 0.564E-02]  d Energy =-0.1021559E-01-0.177E-05
 d Force =-0.6871894E-01[-0.103E+00,-0.344E-01]  d Ewald  =-0.6871635E-01-0.259E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2337


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.999225  see above
  kinetic energy EKIN   =         8.785110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.95 K)
  nose potential ES     =       -10.128382
  nose kinetic   EPS    =         0.009738
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332759 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3783: real time    0.5996
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        803.91        797.03

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.2235: real time    6.6892


--------------------------------------- Iteration   1272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1246
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5734: real time    1.5738
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7490: real time    1.7936

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2405111E-02  (-0.1049390E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0646880 magnetization 

  free energy =  -0.459996819890E+03  energy without entropy=  -0.459737458669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0615: real time    1.0620
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8698839E-05  (-0.8680790E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0646947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6912
  0.6912

  free energy =  -0.459996828589E+03  energy without entropy=  -0.459737472414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0738: real time    1.0741
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2012: real time    1.2228

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7145036E-07  (-0.1608085E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0646947 magnetization 

  free energy =  -0.459996828660E+03  energy without entropy=  -0.459737470043E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.41666  -627.84647  -623.58461     1.65541    -0.06627    -0.85115
  Hartree     5.72564     4.88547     5.43960     0.05656     0.73631    -0.65644
  E(xc)    -439.73480  -439.65498  -439.62498    -0.04679     0.00288    -0.01844
  Local      19.36426    22.61872    21.55483    -0.89051    -1.75044     1.08745
  n-local   377.32998   377.32998   377.32998     0.00000     0.00000     0.00000
  augment    17.17697    17.17697    17.17697     0.00000     0.00000     0.00000
  Kinetic   624.50778   621.58214   619.77158     1.11424    -0.33063     0.42176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04168     8.18033    10.15188     1.88891    -1.40814    -0.01683
  in kB       3.15308     2.56862     3.18768     0.59312    -0.44216    -0.00528
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.80 kB
  Total+kin.     4.956       4.231       5.221       0.485      -0.333      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.99682866 eV

  energy  without entropy=     -459.73747004  energy(sigma->0) =     -459.86714935
 
 d Force =-0.2395600E-02[-0.181E-01, 0.133E-01]  d Energy =-0.2396402E-02 0.802E-06
 d Force =-0.5681319E-01[-0.909E-01,-0.227E-01]  d Ewald  =-0.5681069E-01-0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2330


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.996829  see above
  kinetic energy EKIN   =         8.730949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.27 K)
  nose potential ES     =       -10.070972
  nose kinetic   EPS    =         0.004435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332416 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3789: real time    0.5817
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        804.02        797.89

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1793: real time    6.6294


--------------------------------------- Iteration   1273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1266
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5733: real time    1.5736
       DOS:  cpu time    0.0028: real time    0.0034
    CHARGE:  cpu time    0.0583: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7482: real time    1.7948

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5399232E-02  (-0.1097204E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0647196 magnetization 

  free energy =  -0.460002227821E+03  energy without entropy=  -0.459743755213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1148
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8835343E-05  (-0.8825101E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0647200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5956
  0.5956

  free energy =  -0.460002236656E+03  energy without entropy=  -0.459743762692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9471: real time    0.9472
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0736: real time    1.0912

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.6718528E-07  (-0.1380622E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0647200 magnetization 

  free energy =  -0.460002236723E+03  energy without entropy=  -0.459743765081E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.32233  -627.71119  -623.76975     1.66773    -0.17069    -0.84740
  Hartree     5.81750     4.95813     5.32698     0.07377     0.74828    -0.66601
  E(xc)    -439.73622  -439.65266  -439.62707    -0.04593     0.00458    -0.01580
  Local      19.13933    22.46704    21.82807    -0.93774    -1.75050     1.14025
  n-local   377.33160   377.33160   377.33160     0.00000     0.00000     0.00000
  augment    17.17716    17.17716    17.17716     0.00000     0.00000     0.00000
  Kinetic   624.59812   621.46536   619.80752     1.07563    -0.37029     0.34029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09368     8.12396    10.16303     1.83346    -1.53862    -0.04865
  in kB       3.16941     2.55092     3.19119     0.57571    -0.48313    -0.01528
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.80 kB
  Total+kin.     4.963       4.213       5.209       0.478      -0.376      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.00223672 eV

  energy  without entropy=     -459.74376508  energy(sigma->0) =     -459.87300090
 
 d Force = 0.5405972E-02[-0.104E-01, 0.212E-01]  d Energy = 0.5408063E-02-0.209E-05
 d Force =-0.4447363E-01[-0.784E-01,-0.106E-01]  d Ewald  =-0.4447113E-01-0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.002237  see above
  kinetic energy EKIN   =         8.705269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.47 K)
  nose potential ES     =       -10.036387
  nose kinetic   EPS    =         0.001095
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332261 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5438
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        803.59        798.09

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    6.0866: real time    6.4495


--------------------------------------- Iteration   1274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5628: real time    1.5630
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7380: real time    1.7762

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1296852E-01  (-0.1040597E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647144 magnetization 

  free energy =  -0.460015205181E+03  energy without entropy=  -0.459757670407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1128: real time    0.1286
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0726: real time    1.0729
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2772: real time    1.2954

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7330602E-05  (-0.7313769E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.460015212512E+03  energy without entropy=  -0.459757682272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1568: real time    0.2111
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9087: real time    0.9089
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0941: real time    1.1481

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5308857E-07  (-0.1240755E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647142 magnetization 

  free energy =  -0.460015212565E+03  energy without entropy=  -0.459757679812E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.23660  -627.56535  -623.96929     1.68342    -0.27482    -0.84914
  Hartree     5.90750     5.03013     5.21203     0.09248     0.75807    -0.67414
  E(xc)    -439.73565  -439.64950  -439.62792    -0.04493     0.00618    -0.01314
  Local      18.92999    22.30867    22.11213    -0.98795    -1.74500     1.19147
  n-local   377.32741   377.32741   377.32741     0.00000     0.00000     0.00000
  augment    17.17712    17.17712    17.17712     0.00000     0.00000     0.00000
  Kinetic   624.66403   621.35686   619.84514     1.03099    -0.40778     0.26070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12231     8.07386    10.16513     1.77400    -1.66334    -0.08424
  in kB       3.17840     2.53519     3.19185     0.55704    -0.52229    -0.02645
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.79 kB
  Total+kin.     4.968       4.204       5.199       0.470      -0.417      -0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.01521256 eV

  energy  without entropy=     -459.75767981  energy(sigma->0) =     -459.88644619
 
 d Force = 0.1293703E-01[-0.293E-02, 0.288E-01]  d Energy = 0.1297584E-01-0.388E-04
 d Force =-0.3202775E-01[-0.659E-01, 0.184E-02]  d Ewald  =-0.3202508E-01-0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2145


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.015213  see above
  kinetic energy EKIN   =         8.708148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.56 K)
  nose potential ES     =       -10.025263
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332327 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5502
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        804.06        797.81

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    6.0940: real time    6.5283


--------------------------------------- Iteration   1275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5251: real time    1.5256
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7001: real time    1.7418

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2009951E-01  (-0.1003901E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646910 magnetization 

  free energy =  -0.460035312026E+03  energy without entropy=  -0.459778754538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1842: real time    0.3152
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1191: real time    1.1193
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3953: real time    1.5265

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.4649053E-05  (-0.4630576E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807

  free energy =  -0.460035316675E+03  energy without entropy=  -0.459778756796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1060: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9528: real time    0.9532
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0870: real time    1.1031

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3462037E-07  (-0.8552313E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646894 magnetization 

  free energy =  -0.460035316710E+03  energy without entropy=  -0.459778758441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.15903  -627.40978  -624.18265     1.70199    -0.37847    -0.85601
  Hartree     5.99511     5.10438     5.09153     0.11238     0.76554    -0.68072
  E(xc)    -439.73348  -439.64526  -439.62823    -0.04382     0.00763    -0.01044
  Local      18.73676    22.14120    22.40962    -1.04018    -1.73381     1.24056
  n-local   377.30967   377.30967   377.30967     0.00000     0.00000     0.00000
  augment    17.17692    17.17692    17.17692     0.00000     0.00000     0.00000
  Kinetic   624.70550   621.25681   619.88496     0.98096    -0.44245     0.18357
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11996     8.02245    10.15032     1.71134    -1.78156    -0.12303
  in kB       3.17766     2.51904     3.18720     0.53736    -0.55941    -0.03863
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.79 kB
  Total+kin.     4.969       4.202       5.190       0.461      -0.457      -0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.03531671 eV

  energy  without entropy=     -459.77875844  energy(sigma->0) =     -459.90703758
 
 d Force = 0.2011765E-01[ 0.415E-02, 0.361E-01]  d Energy = 0.2010415E-01 0.135E-04
 d Force =-0.1978136E-01[-0.537E-01, 0.142E-01]  d Ewald  =-0.1977872E-01-0.264E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.035317  see above
  kinetic energy EKIN   =         8.739155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.52 K)
  nose potential ES     =       -10.037528
  nose kinetic   EPS    =         0.001165
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332524 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5700
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        803.95        797.81

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    6.3930: real time    6.9016


--------------------------------------- Iteration   1276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5717: real time    1.5721
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7466: real time    1.7827

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2682467E-01  (-0.9947997E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0646510 magnetization 

  free energy =  -0.460062141348E+03  energy without entropy=  -0.459806577153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0741: real time    1.0743
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6184539E-05  (-0.6160850E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0646391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.460062147532E+03  energy without entropy=  -0.459806585483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8971: real time    0.8973
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0247: real time    1.0386

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4181129E-07  (-0.1070436E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0646391 magnetization 

  free energy =  -0.460062147574E+03  energy without entropy=  -0.459806583842E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2156: real time    0.2157
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.08890  -627.24540  -624.40912     1.72288    -0.48148    -0.86755
  Hartree     6.08093     5.17736     4.96930     0.13331     0.77045    -0.68567
  E(xc)    -439.73010  -439.63983  -439.62834    -0.04257     0.00892    -0.00771
  Local      18.55865    21.96893    22.71568    -1.09346    -1.71666     1.28708
  n-local   377.28946   377.28946   377.28946     0.00000     0.00000     0.00000
  augment    17.17650    17.17650    17.17650     0.00000     0.00000     0.00000
  Kinetic   624.72246   621.16534   619.92764     0.92603    -0.47388     0.10908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09749     7.98087    10.12963     1.64620    -1.89265    -0.16477
  in kB       3.17061     2.50599     3.18070     0.51691    -0.59429    -0.05174
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.79 kB
  Total+kin.     4.968       4.210       5.185       0.452      -0.495      -0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.06214757 eV

  energy  without entropy=     -459.80658384  energy(sigma->0) =     -459.93436571
 
 d Force = 0.2683303E-01[ 0.107E-01, 0.430E-01]  d Energy = 0.2683086E-01 0.217E-05
 d Force =-0.8047140E-02[-0.422E-01, 0.261E-01]  d Ewald  =-0.8044460E-02-0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2170


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.062148  see above
  kinetic energy EKIN   =         8.797317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.33 K)
  nose potential ES     =       -10.072416
  nose kinetic   EPS    =         0.004337
  ---------------------------------------------------
  total energy   ETOTAL =      -461.332910 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5696
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        804.26        798.12

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0225: real time    6.4118


--------------------------------------- Iteration   1277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5774: real time    1.5778
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7529: real time    1.7909

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3297537E-01  (-0.1003012E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645722 magnetization 

  free energy =  -0.460095122900E+03  energy without entropy=  -0.459840564075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2383: real time    0.2794
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0862: real time    1.0866
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4165: real time    1.4608

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6964802E-05  (-0.6937515E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6505
  0.6505

  free energy =  -0.460095129865E+03  energy without entropy=  -0.459840568126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.1235
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8734: real time    0.8737
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0074: real time    1.0250

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5292850E-07  (-0.1130079E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645565 magnetization 

  free energy =  -0.460095129918E+03  energy without entropy=  -0.459840570239E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.02533  -627.07318  -624.64780     1.74546    -0.58362    -0.88327
  Hartree     6.16444     5.25198     4.84245     0.15499     0.77282    -0.68897
  E(xc)    -439.72578  -439.63333  -439.62807    -0.04118     0.01011    -0.00501
  Local      18.39564    21.78952    23.03219    -1.14670    -1.69371     1.33062
  n-local   377.26627   377.26627   377.26627     0.00000     0.00000     0.00000
  augment    17.17582    17.17582    17.17582     0.00000     0.00000     0.00000
  Kinetic   624.71526   621.08257   619.97370     0.86679    -0.50153     0.03779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05482     7.94816    10.10307     1.57935    -1.99592    -0.20883
  in kB       3.15721     2.49572     3.17236     0.49591    -0.62672    -0.06557
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.79 kB
  Total+kin.     4.966       4.227       5.183       0.442      -0.531      -0.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.09512992 eV

  energy  without entropy=     -459.84057024  energy(sigma->0) =     -459.96785008
 
 d Force = 0.3297833E-01[ 0.167E-01, 0.493E-01]  d Energy = 0.3298234E-01-0.402E-05
 d Force = 0.2887572E-02[-0.316E-01, 0.374E-01]  d Ewald  = 0.2890180E-02-0.261E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.095130  see above
  kinetic energy EKIN   =         8.881122
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.93 K)
  nose potential ES     =       -10.128492
  nose kinetic   EPS    =         0.009032
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333467 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3761: real time    0.5768
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6405.39 KBytes
  max/ min on nodes  :        804.34        797.97

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1674: real time    6.5839


--------------------------------------- Iteration   1278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5555: real time    1.5562
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7301: real time    1.7694

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3834458E-01  (-0.1010051E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0644609 magnetization 

  free energy =  -0.460133474443E+03  energy without entropy=  -0.459879917567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0814: real time    1.0818
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2715: real time    1.2901

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6075702E-05  (-0.6053288E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0644458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  0.7226

  free energy =  -0.460133480519E+03  energy without entropy=  -0.459879927014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.8947: real time    0.8949
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0373

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5419179E-07  (-0.1062237E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0644458 magnetization 

  free energy =  -0.460133480573E+03  energy without entropy=  -0.459879924604E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.96723  -626.89418  -624.89764     1.76907    -0.68464    -0.90261
  Hartree     6.24672     5.32438     4.71489     0.17702     0.77240    -0.69056
  E(xc)    -439.72061  -439.62617  -439.62690    -0.03967     0.01129    -0.00236
  Local      18.24581    21.60782    23.35377    -1.19865    -1.66471     1.37077
  n-local   377.23736   377.23736   377.23736     0.00000     0.00000     0.00000
  augment    17.17491    17.17491    17.17491     0.00000     0.00000     0.00000
  Kinetic   624.68449   621.00844   620.02406     0.80382    -0.52507    -0.03006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98995     7.92106    10.06895     1.51159    -2.09074    -0.25482
  in kB       3.13684     2.48721     3.16165     0.47464    -0.65649    -0.08001
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.80 kB
  Total+kin.     4.961       4.251       5.184       0.432      -0.565      -0.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.13348057 eV

  energy  without entropy=     -459.87992460  energy(sigma->0) =     -460.00670259
 
 d Force = 0.3835070E-01[ 0.217E-01, 0.550E-01]  d Energy = 0.3835066E-01 0.486E-07
 d Force = 0.1273630E-01[-0.222E-01, 0.477E-01]  d Ewald  = 0.1273906E-01-0.275E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1413: real time    0.2229


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.133481  see above
  kinetic energy EKIN   =         8.988401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.26 K)
  nose potential ES     =       -10.203686
  nose kinetic   EPS    =         0.014595
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334171 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3740: real time    0.5764
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        804.53        797.54

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0009: real time    6.4075


--------------------------------------- Iteration   1279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5206: real time    1.5210
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6959: real time    1.7335

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4284162E-01  (-0.9251611E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643301 magnetization 

  free energy =  -0.460176322142E+03  energy without entropy=  -0.459923763850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0811: real time    1.0813
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2881

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5582228E-05  (-0.5555790E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.460176327725E+03  energy without entropy=  -0.459923767088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8823: real time    0.8826
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0005: real time    1.0224

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3964760E-07  (-0.9950915E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643118 magnetization 

  free energy =  -0.460176327764E+03  energy without entropy=  -0.459923768424E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.91333  -626.70956  -625.15740     1.79302    -0.78428    -0.92494
  Hartree     6.32652     5.39787     4.58353     0.19917     0.76916    -0.69034
  E(xc)    -439.71456  -439.61903  -439.62429    -0.03803     0.01250     0.00018
  Local      18.10946    21.42123    23.68224    -1.24832    -1.62982     1.40691
  n-local   377.19964   377.19964   377.19964     0.00000     0.00000     0.00000
  augment    17.17381    17.17381    17.17381     0.00000     0.00000     0.00000
  Kinetic   624.63101   620.94296   620.07933     0.73768    -0.54413    -0.09391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.90106     7.89542    10.02536     1.44353    -2.17657    -0.30210
  in kB       3.10893     2.47916     3.14796     0.45327    -0.68344    -0.09486
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.81 kB
  Total+kin.     4.953       4.282       5.186       0.422      -0.596      -0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.17632776 eV

  energy  without entropy=     -459.92376842  energy(sigma->0) =     -460.05004809
 
 d Force = 0.4283455E-01[ 0.259E-01, 0.598E-01]  d Energy = 0.4284719E-01-0.126E-04
 d Force = 0.2124136E-01[-0.143E-01, 0.567E-01]  d Ewald  = 0.2124334E-01-0.198E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1413: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.176328  see above
  kinetic energy EKIN   =         9.116388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.24 K)
  nose potential ES     =       -10.295352
  nose kinetic   EPS    =         0.020274
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335018 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3754: real time    0.5722
    FEWALD:  cpu time    0.0228: real time    0.0230

 real space projection operators:
  total allocation   :       6404.34 KBytes
  max/ min on nodes  :        804.73        797.27

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9374: real time    6.3294


--------------------------------------- Iteration   1280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1220
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5313: real time    1.5318
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7062: real time    1.7492

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4636983E-01  (-0.8936701E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0641815 magnetization 

  free energy =  -0.460222697555E+03  energy without entropy=  -0.459971121499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1232
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0846: real time    1.0848
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2751: real time    1.3003

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5965288E-05  (-0.5943375E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0641555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  0.6793

  free energy =  -0.460222703520E+03  energy without entropy=  -0.459971130368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9396: real time    0.9399
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0570: real time    1.0806

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4976255E-07  (-0.1094636E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0641555 magnetization 

  free energy =  -0.460222703570E+03  energy without entropy=  -0.459971128132E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86225  -626.52055  -625.42567     1.81658    -0.88221    -0.94957
  Hartree     6.40570     5.46865     4.45240     0.22104     0.76299    -0.68829
  E(xc)    -439.70744  -439.61265  -439.61993    -0.03626     0.01374     0.00262
  Local      17.98330    21.23462    24.01198    -1.29447    -1.58902     1.43865
  n-local   377.15623   377.15623   377.15623     0.00000     0.00000     0.00000
  augment    17.17251    17.17251    17.17251     0.00000     0.00000     0.00000
  Kinetic   624.55603   620.88631   620.14008     0.66898    -0.55841    -0.15363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.79259     7.87363     9.97610     1.37587    -2.25292    -0.35022
  in kB       3.07487     2.47232     3.13249     0.43202    -0.70741    -0.10997
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.82 kB
  Total+kin.     4.942       4.319       5.189       0.412      -0.625      -0.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.22270357 eV

  energy  without entropy=     -459.97112813  energy(sigma->0) =     -460.09691585
 
 d Force = 0.4636614E-01[ 0.290E-01, 0.637E-01]  d Energy = 0.4637581E-01-0.967E-05
 d Force = 0.2817967E-01[-0.794E-02, 0.643E-01]  d Ewald  = 0.2818181E-01-0.214E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.222704  see above
  kinetic energy EKIN   =         9.261756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.76 K)
  nose potential ES     =       -10.400328
  nose kinetic   EPS    =         0.025307
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335969 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3756: real time    0.5725
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        804.49        797.23

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0358: real time    6.4314


--------------------------------------- Iteration   1281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1232
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5880: real time    1.5888
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7628: real time    1.8070

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4874924E-01  (-0.9018870E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0640114 magnetization 

  free energy =  -0.460271452762E+03  energy without entropy=  -0.460020847917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0920: real time    1.0925
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2822: real time    1.3033

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8058284E-05  (-0.8022580E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0639883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.460271460820E+03  energy without entropy=  -0.460020852726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9829: real time    0.9832
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1114: real time    1.1279

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8380539E-07  (-0.1337099E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0639883 magnetization 

  free energy =  -0.460271460904E+03  energy without entropy=  -0.460020855090E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0691: real time    0.0691
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2256: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.81251  -626.32847  -625.70087     1.83905    -0.97809    -0.97575
  Hartree     6.48270     5.53993     4.31904     0.24240     0.75390    -0.68439
  E(xc)    -439.69900  -439.60768  -439.61389    -0.03432     0.01491     0.00495
  Local      17.86752    21.04554    24.34403    -1.33614    -1.54252     1.46549
  n-local   377.10986   377.10986   377.10986     0.00000     0.00000     0.00000
  augment    17.17115    17.17115    17.17115     0.00000     0.00000     0.00000
  Kinetic   624.46090   620.83886   620.20699     0.59815    -0.56778    -0.20880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66913     7.85770     9.92482     1.30915    -2.31958    -0.39850
  in kB       3.03610     2.46731     3.11639     0.41107    -0.72835    -0.12513
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.83 kB
  Total+kin.     4.930       4.362       5.195       0.402      -0.652      -0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27146090 eV

  energy  without entropy=     -460.02085509  energy(sigma->0) =     -460.14615800
 
 d Force = 0.4874043E-01[ 0.310E-01, 0.665E-01]  d Energy = 0.4875733E-01-0.169E-04
 d Force = 0.3336835E-01[-0.344E-02, 0.702E-01]  d Ewald  = 0.3336994E-01-0.159E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.271461  see above
  kinetic energy EKIN   =         9.420463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.69 K)
  nose potential ES     =       -10.515028
  nose kinetic   EPS    =         0.029017
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337009 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3748: real time    0.5846
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        804.22        797.46

    ORTHCH:  cpu time    0.1010: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1477: real time    6.5429


--------------------------------------- Iteration   1282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1429
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5695: real time    1.5697
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7452: real time    1.8073

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4993810E-01  (-0.8424799E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0638452 magnetization 

  free energy =  -0.460321398918E+03  energy without entropy=  -0.460071746422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0722: real time    1.0732
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6728919E-05  (-0.6686010E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0638224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330

  free energy =  -0.460321405647E+03  energy without entropy=  -0.460071754737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9539: real time    0.9542
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0780: real time    1.0954

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5002221E-07  (-0.1194849E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0638224 magnetization 

  free energy =  -0.460321405697E+03  energy without entropy=  -0.460071752949E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.76251  -626.13473  -625.98125     1.85971    -1.07156    -1.00269
  Hartree     6.55966     5.60796     4.18741     0.26285     0.74183    -0.67847
  E(xc)    -439.68909  -439.60453  -439.60665    -0.03219     0.01593     0.00715
  Local      17.75828    20.85874    24.67276    -1.37215    -1.49040     1.48691
  n-local   377.05988   377.05988   377.05988     0.00000     0.00000     0.00000
  augment    17.16979    17.16979    17.16979     0.00000     0.00000     0.00000
  Kinetic   624.34719   620.80142   620.28026     0.52588    -0.57213    -0.25938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53169     7.84704     9.87072     1.24410    -2.37632    -0.44648
  in kB       2.99295     2.46397     3.09940     0.39065    -0.74616    -0.14019
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.84 kB
  Total+kin.     4.915       4.410       5.202       0.392      -0.676      -0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.32140570 eV

  energy  without entropy=     -460.07175295  energy(sigma->0) =     -460.19657932
 
 d Force = 0.4997055E-01[ 0.319E-01, 0.681E-01]  d Energy = 0.4994479E-01 0.258E-04
 d Force = 0.3665198E-01[-0.893E-03, 0.742E-01]  d Ewald  = 0.3665317E-01-0.118E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1912


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.321406  see above
  kinetic energy EKIN   =         9.587984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.89 K)
  nose potential ES     =       -10.635535
  nose kinetic   EPS    =         0.030899
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338058 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5323
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        804.88        798.32

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0750: real time    6.4246


--------------------------------------- Iteration   1283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4967: real time    1.4969
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6718: real time    1.7099

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.5000696E-01  (-0.7797431E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0636886 magnetization 

  free energy =  -0.460371412605E+03  energy without entropy=  -0.460122702254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0831: real time    1.0832
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2777: real time    1.2974

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4919404E-05  (-0.4873697E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0636600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  0.6093

  free energy =  -0.460371417525E+03  energy without entropy=  -0.460122699730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8511: real time    0.8515
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9824: real time    0.9983

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1470380E-07  (-0.1009814E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0636600 magnetization 

  free energy =  -0.460371417540E+03  energy without entropy=  -0.460122703593E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.71069  -625.94082  -626.26493     1.87791    -1.16223    -1.02952
  Hartree     6.63495     5.67575     4.05546     0.28207     0.72688    -0.67049
  E(xc)    -439.67783  -439.60325  -439.59891    -0.02989     0.01676     0.00919
  Local      17.65571    20.67186    24.99878    -1.40148    -1.43296     1.50241
  n-local   377.01024   377.01024   377.01024     0.00000     0.00000     0.00000
  augment    17.16846    17.16846    17.16846     0.00000     0.00000     0.00000
  Kinetic   624.21636   620.77451   620.36013     0.45252    -0.57160    -0.30498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.38572     7.84527     9.81773     1.18112    -2.42314    -0.49341
  in kB       2.94711     2.46341     3.08276     0.37087    -0.76087    -0.15493
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.86 kB
  Total+kin.     4.898       4.463       5.210       0.382      -0.697      -0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.37141754 eV

  energy  without entropy=     -460.12270359  energy(sigma->0) =     -460.24706057
 
 d Force = 0.5001301E-01[ 0.314E-01, 0.686E-01]  d Energy = 0.5001184E-01 0.117E-05
 d Force = 0.3794698E-01[-0.355E-03, 0.762E-01]  d Ewald  = 0.3794785E-01-0.876E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.371418  see above
  kinetic energy EKIN   =         9.759299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.22 K)
  nose potential ES     =       -10.757715
  nose kinetic   EPS    =         0.030682
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339152 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5636
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        805.43        798.01

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9228: real time    6.2912


--------------------------------------- Iteration   1284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1243
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5869: real time    1.5871
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7615: real time    1.8062

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4877379E-01  (-0.7966708E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635357 magnetization 

  free energy =  -0.460420191310E+03  energy without entropy=  -0.460172398461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0733: real time    1.0743
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8142770E-05  (-0.8102063E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.6610

  free energy =  -0.460420199453E+03  energy without entropy=  -0.460172411016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1146
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9235: real time    0.9239
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0492: real time    1.0679

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6990740E-07  (-0.1477054E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635152 magnetization 

  free energy =  -0.460420199523E+03  energy without entropy=  -0.460172407125E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65544  -625.74830  -626.54990     1.89305    -1.24971    -1.05537
  Hartree     6.71132     5.74006     3.92615     0.29973     0.70914    -0.66055
  E(xc)    -439.66568  -439.60350  -439.59134    -0.02745     0.01740     0.01104
  Local      17.55534    20.48900    25.31758    -1.42319    -1.37061     1.51167
  n-local   376.96219   376.96219   376.96219     0.00000     0.00000     0.00000
  augment    17.16728    17.16728    17.16728     0.00000     0.00000     0.00000
  Kinetic   624.07028   620.75946   620.44621     0.37870    -0.56618    -0.34544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23379     7.85469     9.76667     1.12084    -2.45997    -0.53866
  in kB       2.89941     2.46637     3.06673     0.35194    -0.77243    -0.16914
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.87 kB
  Total+kin.     4.880       4.520       5.219       0.372      -0.716      -0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.42019952 eV

  energy  without entropy=     -460.17240712  energy(sigma->0) =     -460.29630332
 
 d Force = 0.4879867E-01[ 0.298E-01, 0.678E-01]  d Energy = 0.4878198E-01 0.167E-04
 d Force = 0.3722183E-01[-0.184E-02, 0.763E-01]  d Ewald  = 0.3722204E-01-0.211E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.420200  see above
  kinetic energy EKIN   =         9.928948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.49 K)
  nose potential ES     =       -10.877341
  nose kinetic   EPS    =         0.028375
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340218 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5994
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        805.16        798.01

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0512: real time    6.4849


--------------------------------------- Iteration   1285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1194
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.5831: real time    1.5835
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7588: real time    1.7976

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4653152E-01  (-0.7706100E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0634085 magnetization 

  free energy =  -0.460466730974E+03  energy without entropy=  -0.460219843392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2780

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6549966E-05  (-0.6516251E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0633846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800

  free energy =  -0.460466737524E+03  energy without entropy=  -0.460219846562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8855: real time    0.8862
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0120: real time    1.0290

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3446576E-07  (-0.1190809E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0633846 magnetization 

  free energy =  -0.460466737558E+03  energy without entropy=  -0.460219849198E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.59527  -625.55882  -626.83407     1.90460    -1.33358    -1.07932
  Hartree     6.78590     5.80379     3.79832     0.31543     0.68865    -0.64859
  E(xc)    -439.65338  -439.60471  -439.58438    -0.02490     0.01789     0.01270
  Local      17.45864    20.30780    25.62878    -1.43631    -1.30368     1.51415
  n-local   376.91756   376.91756   376.91756     0.00000     0.00000     0.00000
  augment    17.16624    17.16624    17.16624     0.00000     0.00000     0.00000
  Kinetic   623.91030   620.75704   620.53838     0.30496    -0.55624    -0.38027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07849     7.87741     9.71932     1.06378    -2.48696    -0.58133
  in kB       2.85064     2.47350     3.05186     0.33403    -0.78090    -0.18254
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.89 kB
  Total+kin.     4.860       4.580       5.227       0.362      -0.732      -0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46673756 eV

  energy  without entropy=     -460.21984920  energy(sigma->0) =     -460.34329338
 
 d Force = 0.4651564E-01[ 0.272E-01, 0.658E-01]  d Energy = 0.4653804E-01-0.224E-04
 d Force = 0.3451187E-01[-0.527E-02, 0.743E-01]  d Ewald  = 0.3451162E-01 0.245E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.466738  see above
  kinetic energy EKIN   =        10.091418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.54 K)
  nose potential ES     =       -10.990227
  nose kinetic   EPS    =         0.024272
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341275 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5925
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        805.55        797.70

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0100: real time    6.4263


--------------------------------------- Iteration   1286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1242
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4970: real time    1.4972
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6718: real time    1.7159

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4322576E-01  (-0.7511340E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0632985 magnetization 

  free energy =  -0.460509963286E+03  energy without entropy=  -0.460263955675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0725: real time    1.0728
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2826

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5050972E-05  (-0.5018898E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0632699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  0.6133

  free energy =  -0.460509968337E+03  energy without entropy=  -0.460263965981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1159
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9128: real time    0.9129
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0385: real time    1.0579

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.1984472E-07  (-0.1023757E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0632699 magnetization 

  free energy =  -0.460509968357E+03  energy without entropy=  -0.460263962215E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.52878  -625.37405  -627.11527     1.91214    -1.41345    -1.10047
  Hartree     6.86197     5.86322     3.67477     0.32897     0.66547    -0.63448
  E(xc)    -439.64176  -439.60621  -439.57811    -0.02230     0.01826     0.01421
  Local      17.36065    20.13289    25.92798    -1.44022    -1.23259     1.50933
  n-local   376.87570   376.87570   376.87570     0.00000     0.00000     0.00000
  augment    17.16533    17.16533    17.16533     0.00000     0.00000     0.00000
  Kinetic   623.73841   620.76849   620.63567     0.23194    -0.54195    -0.40940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.92003     7.91388     9.67458     1.01053    -2.50426    -0.62080
  in kB       2.80089     2.48496     3.03781     0.31731    -0.78634    -0.19493
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.90 kB
  Total+kin.     4.837       4.643       5.233       0.352      -0.746      -0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50996836 eV

  energy  without entropy=     -460.26396222  energy(sigma->0) =     -460.38696529
 
 d Force = 0.4323455E-01[ 0.236E-01, 0.629E-01]  d Energy = 0.4323080E-01 0.375E-05
 d Force = 0.2993088E-01[-0.105E-01, 0.704E-01]  d Ewald  = 0.2993051E-01 0.374E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.509968  see above
  kinetic energy EKIN   =        10.241188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.19 K)
  nose potential ES     =       -11.092365
  nose kinetic   EPS    =         0.018922
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342224 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6019
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.60 KBytes
  max/ min on nodes  :        805.23        797.03

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9601: real time    6.3770


--------------------------------------- Iteration   1287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1189
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5868: real time    1.5876
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7614: real time    1.8010

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3901827E-01  (-0.9047041E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0631881 magnetization 

  free energy =  -0.460548986608E+03  energy without entropy=  -0.460303840962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0732: real time    1.0734
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2627: real time    1.2857

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1068023E-04  (-0.1065871E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0631680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.460548997288E+03  energy without entropy=  -0.460303845555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0088: real time    1.0090
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1347: real time    1.1529

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1161329E-06  (-0.1802397E-06)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0631680 magnetization 

  free energy =  -0.460548997404E+03  energy without entropy=  -0.460303848967E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0590
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.45474  -625.19568  -627.39134     1.91535    -1.48895    -1.11791
  Hartree     6.93674     5.92157     3.55456     0.34006     0.63986    -0.61831
  E(xc)    -439.63153  -439.60743  -439.57243    -0.01965     0.01850     0.01555
  Local      17.26301    19.96168    26.21462    -1.43425    -1.15794     1.49694
  n-local   376.82835   376.82835   376.82835     0.00000     0.00000     0.00000
  augment    17.16453    17.16453    17.16453     0.00000     0.00000     0.00000
  Kinetic   623.55633   620.79445   620.73762     0.16003    -0.52379    -0.43262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75120     7.95599     9.62442     0.96153    -2.51232    -0.65634
  in kB       2.74787     2.49818     3.02206     0.30192    -0.78887    -0.20609
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.92 kB
  Total+kin.     4.809       4.704       5.234       0.342      -0.757      -0.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54899740 eV

  energy  without entropy=     -460.30384897  energy(sigma->0) =     -460.42642319
 
 d Force = 0.3901469E-01[ 0.191E-01, 0.590E-01]  d Energy = 0.3902905E-01-0.144E-04
 d Force = 0.2366023E-01[-0.174E-01, 0.647E-01]  d Ewald  = 0.2365900E-01 0.123E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.548997  see above
  kinetic energy EKIN   =        10.372923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.28 K)
  nose potential ES     =       -11.180062
  nose kinetic   EPS    =         0.013060
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343076 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.6235
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6396.33 KBytes
  max/ min on nodes  :        804.84        796.84

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1437: real time    6.5914


--------------------------------------- Iteration   1288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5941: real time    1.5944
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7684: real time    1.8106

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3394374E-01  (-0.1065896E-03)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0631067 magnetization 

  free energy =  -0.460582941025E+03  energy without entropy=  -0.460338618424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0702: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0046
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8682493E-05  (-0.8647867E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0630918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  0.6263

  free energy =  -0.460582949708E+03  energy without entropy=  -0.460338629939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1136
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9964: real time    0.9967
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1211: real time    1.1384

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7350627E-07  (-0.1573079E-06)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0630918 magnetization 

  free energy =  -0.460582949781E+03  energy without entropy=  -0.460338627688E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3320: real time    0.3334
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.37219  -625.02540  -627.66012     1.91404    -1.55970    -1.13081
  Hartree     7.01348     5.97501     3.44035     0.34844     0.61189    -0.60000
  E(xc)    -439.62320  -439.60805  -439.56723    -0.01696     0.01856     0.01672
  Local      17.16091    19.79903    26.48456    -1.41801    -1.08016     1.47663
  n-local   376.79316   376.79316   376.79316     0.00000     0.00000     0.00000
  augment    17.16395    17.16395    17.16395     0.00000     0.00000     0.00000
  Kinetic   623.36678   620.83584   620.84289     0.08990    -0.50211    -0.44996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59139     8.02203     9.58606     0.91741    -2.51153    -0.68741
  in kB       2.69769     2.51891     3.01002     0.28807    -0.78862    -0.21585
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.93 kB
  Total+kin.     4.779       4.769       5.234       0.333      -0.766      -0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58294978 eV

  energy  without entropy=     -460.33862769  energy(sigma->0) =     -460.46078873
 
 d Force = 0.3395633E-01[ 0.137E-01, 0.542E-01]  d Energy = 0.3395238E-01 0.395E-05
 d Force = 0.1596242E-01[-0.256E-01, 0.575E-01]  d Ewald  = 0.1596058E-01 0.184E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.2257


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.582950  see above
  kinetic energy EKIN   =        10.481735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.66 K)
  nose potential ES     =       -11.250067
  nose kinetic   EPS    =         0.007518
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343765 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3755: real time    0.6233
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6395.12 KBytes
  max/ min on nodes  :        805.04        796.37

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1192: real time    6.5985


--------------------------------------- Iteration   1289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1351
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5397: real time    1.5401
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7134: real time    1.7692

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2827902E-01  (-0.9497589E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0630631 magnetization 

  free energy =  -0.460611228732E+03  energy without entropy=  -0.460367697007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1136
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0713: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7019522E-05  (-0.6968684E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0630421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6020

  free energy =  -0.460611235751E+03  energy without entropy=  -0.460367699502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1129
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9049: real time    0.9053
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0335: real time    1.0475

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2600291E-07  (-0.1465818E-06)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0630421 magnetization 

  free energy =  -0.460611235777E+03  energy without entropy=  -0.460367702516E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.28040  -624.86489  -627.91957     1.90813    -1.62539    -1.13839
  Hartree     7.08862     6.02698     3.33113     0.35395     0.58191    -0.57964
  E(xc)    -439.61695  -439.60809  -439.56270    -0.01421     0.01844     0.01769
  Local      17.05699    19.64233    26.73754    -1.39124    -0.99997     1.44819
  n-local   376.76101   376.76101   376.76101     0.00000     0.00000     0.00000
  augment    17.16359    17.16359    17.16359     0.00000     0.00000     0.00000
  Kinetic   623.17193   620.89240   620.95075     0.02189    -0.47771    -0.46128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.43329     8.10183     9.55026     0.87851    -2.50272    -0.71342
  in kB       2.64805     2.54397     2.99878     0.27585    -0.78585    -0.22401
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.94 kB
  Total+kin.     4.746       4.832       5.229       0.324      -0.773      -0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61123578 eV

  energy  without entropy=     -460.36770252  energy(sigma->0) =     -460.48946915
 
 d Force = 0.2828893E-01[ 0.796E-02, 0.486E-01]  d Energy = 0.2828600E-01 0.293E-05
 d Force = 0.7148910E-02[-0.348E-01, 0.491E-01]  d Ewald  = 0.7147008E-02 0.190E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2287


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.611236  see above
  kinetic energy EKIN   =        10.563546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.20 K)
  nose potential ES     =       -11.299699
  nose kinetic   EPS    =         0.003104
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344284 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.6197
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6395.55 KBytes
  max/ min on nodes  :        804.65        795.98

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9994: real time    6.5025


--------------------------------------- Iteration   1290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0274
     EDDAV:  cpu time    1.6048: real time    1.6052
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7795: real time    1.8234

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2225394E-01  (-0.8705098E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0630238 magnetization 

  free energy =  -0.460633489695E+03  energy without entropy=  -0.460390696304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0867: real time    1.0871
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2762: real time    1.2963

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1307503E-04  (-0.1307541E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0630065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305

  free energy =  -0.460633502770E+03  energy without entropy=  -0.460390714615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.1212: real time    1.1215
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2641

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1381732E-06  (-0.2202191E-06)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0630065 magnetization 

  free energy =  -0.460633502908E+03  energy without entropy=  -0.460390711685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3355
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2946: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.17897  -624.71573  -628.16775     1.89769    -1.68573    -1.13997
  Hartree     7.16586     6.07346     3.22918     0.35650     0.55018    -0.55735
  E(xc)    -439.61266  -439.60787  -439.55926    -0.01146     0.01816     0.01843
  Local      16.94616    19.49681    26.97031    -1.35405    -0.91814     1.41163
  n-local   376.73846   376.73846   376.73846     0.00000     0.00000     0.00000
  augment    17.16336    17.16336    17.16336     0.00000     0.00000     0.00000
  Kinetic   622.97467   620.96402   621.05933    -0.04341    -0.45089    -0.46695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.28539     8.20102     9.52214     0.84528    -2.48642    -0.73421
  in kB       2.60161     2.57512     2.98995     0.26542    -0.78073    -0.23054
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.94 kB
  Total+kin.     4.711       4.894       5.220       0.316      -0.778      -0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63350291 eV

  energy  without entropy=     -460.39071169  energy(sigma->0) =     -460.51210730
 
 d Force = 0.2226052E-01[ 0.182E-02, 0.427E-01]  d Energy = 0.2226713E-01-0.661E-05
 d Force =-0.2416282E-02[-0.446E-01, 0.397E-01]  d Ewald  =-0.2418431E-02 0.215E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.633503  see above
  kinetic energy EKIN   =        10.615319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.81 K)
  nose potential ES     =       -11.326938
  nose kinetic   EPS    =         0.000499
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344623 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5836
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        804.96        795.94

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.3068: real time    6.7068


--------------------------------------- Iteration   1291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    1.6030: real time    1.6036
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7778: real time    1.8229

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1599081E-01  (-0.7867396E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0629963 magnetization 

  free energy =  -0.460649493579E+03  energy without entropy=  -0.460407386701E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1164
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0962: real time    1.0966
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2919: real time    1.3071

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.9556135E-05  (-0.9505109E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0629908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526

  free energy =  -0.460649503135E+03  energy without entropy=  -0.460407396634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0425: real time    1.0426
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1675: real time    1.1881

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5466745E-07  (-0.1775936E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0629908 magnetization 

  free energy =  -0.460649503190E+03  energy without entropy=  -0.460407397516E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.06778  -624.57940  -628.40292     1.88292    -1.74049    -1.13502
  Hartree     7.24070     6.11836     3.13339     0.35595     0.51690    -0.53321
  E(xc)    -439.60982  -439.60780  -439.55758    -0.00873     0.01782     0.01889
  Local      16.83222    19.35949    27.18329    -1.30647    -0.83528     1.36684
  n-local   376.72512   376.72512   376.72512     0.00000     0.00000     0.00000
  augment    17.16330    17.16330    17.16330     0.00000     0.00000     0.00000
  Kinetic   622.77747   621.04966   621.16772    -0.10569    -0.42252    -0.46687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.14971     8.31723     9.50082     0.81797    -2.46357    -0.74936
  in kB       2.55900     2.61161     2.98325     0.25684    -0.77356    -0.23530
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.94 kB
  Total+kin.     4.674       4.953       5.207       0.307      -0.781      -0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64950319 eV

  energy  without entropy=     -460.40739752  energy(sigma->0) =     -460.52845035
 
 d Force = 0.1598170E-01[-0.451E-02, 0.365E-01]  d Energy = 0.1600028E-01-0.186E-04
 d Force =-0.1233659E-01[-0.546E-01, 0.299E-01]  d Ewald  =-0.1233890E-01 0.230E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.649503  see above
  kinetic energy EKIN   =        10.635087
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.43 K)
  nose potential ES     =       -11.330509
  nose kinetic   EPS    =         0.000152
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344773 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5827
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.70 KBytes
  max/ min on nodes  :        804.57        795.82

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.2269: real time    6.6340


--------------------------------------- Iteration   1292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5411: real time    1.5414
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7155: real time    1.7552

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.9664134E-02  (-0.7672188E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630050 magnetization 

  free energy =  -0.460659167270E+03  energy without entropy=  -0.460417679945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1056
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0857: real time    1.0859
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2731: real time    1.2851

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7714279E-05  (-0.7692831E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  0.6658

  free energy =  -0.460659174984E+03  energy without entropy=  -0.460417691099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1116
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9478: real time    0.9480
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0725: real time    1.0890

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.6524670E-07  (-0.1442249E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630041 magnetization 

  free energy =  -0.460659175049E+03  energy without entropy=  -0.460417689361E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.94708  -624.45726  -628.62357     1.86411    -1.78945    -1.12313
  Hartree     7.31732     6.15692     3.04576     0.35243     0.48252    -0.50731
  E(xc)    -439.60790  -439.60832  -439.55826    -0.00610     0.01743     0.01901
  Local      16.71000    19.23628    27.37405    -1.24915    -0.75248     1.31403
  n-local   376.70992   376.70992   376.70992     0.00000     0.00000     0.00000
  augment    17.16346    17.16346    17.16346     0.00000     0.00000     0.00000
  Kinetic   622.58367   621.14888   621.27373    -0.16451    -0.39278    -0.46159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01790     8.43839     9.47360     0.79678    -2.43477    -0.75899
  in kB       2.51762     2.64965     2.97471     0.25019    -0.76452    -0.23832
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.94 kB
  Total+kin.     4.633       5.006       5.185       0.300      -0.782      -0.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65917505 eV

  energy  without entropy=     -460.41768936  energy(sigma->0) =     -460.53843220
 
 d Force = 0.9666313E-02[-0.108E-01, 0.301E-01]  d Energy = 0.9671859E-02-0.555E-05
 d Force =-0.2219984E-01[-0.644E-01, 0.200E-01]  d Ewald  =-0.2220205E-01 0.222E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2147


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.659175  see above
  kinetic energy EKIN   =        10.622176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.03 K)
  nose potential ES     =       -11.309925
  nose kinetic   EPS    =         0.002220
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344704 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3768: real time    0.5991
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.56 KBytes
  max/ min on nodes  :        805.08        795.47

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    6.0504: real time    6.4605


--------------------------------------- Iteration   1293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6066: real time    1.6069
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7813: real time    1.8197

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3562597E-02  (-0.8634788E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0630403 magnetization 

  free energy =  -0.460662737581E+03  energy without entropy=  -0.460421802091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0699: real time    1.0705
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1191408E-04  (-0.1189409E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0630473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633

  free energy =  -0.460662749495E+03  energy without entropy=  -0.460421812209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0405: real time    1.0409
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1654: real time    1.1860

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9598762E-07  (-0.2126772E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0630473 magnetization 

  free energy =  -0.460662749591E+03  energy without entropy=  -0.460421813003E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3334: real time    0.3337
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2279: real time    0.2282
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.81741  -624.35049  -628.82841     1.84168    -1.83249    -1.10409
  Hartree     7.39117     6.19341     2.96539     0.34586     0.44730    -0.47987
  E(xc)    -439.60634  -439.60975  -439.56176    -0.00364     0.01698     0.01877
  Local      16.58398    19.12374    27.54318    -1.18246    -0.67032     1.25343
  n-local   376.70706   376.70706   376.70706     0.00000     0.00000     0.00000
  augment    17.16384    17.16384    17.16384     0.00000     0.00000     0.00000
  Kinetic   622.39545   621.26020   621.37635    -0.21981    -0.36253    -0.45135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.90627     8.57651     9.45416     0.78164    -2.40106    -0.76310
  in kB       2.48256     2.69302     2.96860     0.24544    -0.75393    -0.23961
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.94 kB
  Total+kin.     4.593       5.056       5.159       0.293      -0.781      -0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66274959 eV

  energy  without entropy=     -460.42181300  energy(sigma->0) =     -460.54228130
 
 d Force = 0.3582892E-02[-0.167E-01, 0.239E-01]  d Energy = 0.3574542E-02 0.835E-05
 d Force =-0.3159673E-01[-0.736E-01, 0.104E-01]  d Ewald  =-0.3159865E-01 0.193E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.662750  see above
  kinetic energy EKIN   =        10.577294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.63 K)
  nose potential ES     =       -11.265503
  nose kinetic   EPS    =         0.006539
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344419 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5621
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6394.45 KBytes
  max/ min on nodes  :        804.02        795.39

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1884: real time    6.5690


--------------------------------------- Iteration   1294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6157: real time    1.6161
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7904: real time    1.8289

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2100509E-02  (-0.8107816E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631125 magnetization 

  free energy =  -0.460660648986E+03  energy without entropy=  -0.460420184609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1101999E-04  (-0.1102422E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6857
  0.6857

  free energy =  -0.460660660006E+03  energy without entropy=  -0.460420196959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0529: real time    1.0531
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1674: real time    1.2034

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1193162E-06  (-0.1794479E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631195 magnetization 

  free energy =  -0.460660660125E+03  energy without entropy=  -0.460420196290E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3332: real time    0.3338
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.67964  -624.26011  -629.01643     1.81609    -1.86950    -1.07782
  Hartree     7.46597     6.22336     2.89360     0.33651     0.41136    -0.45093
  E(xc)    -439.60482  -439.61241  -439.56808    -0.00137     0.01641     0.01821
  Local      16.45018    19.02730    27.68934    -1.10742    -0.58947     1.18535
  n-local   376.70334   376.70334   376.70334     0.00000     0.00000     0.00000
  augment    17.16443    17.16443    17.16443     0.00000     0.00000     0.00000
  Kinetic   622.21555   621.38275   621.47334    -0.27119    -0.33182    -0.43668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.80352     8.71717     9.42805     0.77263    -2.36302    -0.76187
  in kB       2.45030     2.73719     2.96040     0.24261    -0.74199    -0.23923
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.92 kB
  Total+kin.     4.551       5.098       5.125       0.286      -0.778      -0.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66066012 eV

  energy  without entropy=     -460.42019629  energy(sigma->0) =     -460.54042821
 
 d Force =-0.2074518E-02[-0.222E-01, 0.181E-01]  d Energy =-0.2089466E-02 0.149E-04
 d Force =-0.4012032E-01[-0.818E-01, 0.154E-02]  d Ewald  =-0.4012196E-01 0.164E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.660660  see above
  kinetic energy EKIN   =        10.502421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.30 K)
  nose potential ES     =       -11.198349
  nose kinetic   EPS    =         0.012650
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343939 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5589
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6396.09 KBytes
  max/ min on nodes  :        803.20        795.78

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.2080: real time    6.6023


--------------------------------------- Iteration   1295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5627: real time    1.5629
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7374: real time    1.7768

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7120801E-02  (-0.9597877E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0632100 magnetization 

  free energy =  -0.460653539204E+03  energy without entropy=  -0.460413468147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0846: real time    1.0850
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2771: real time    1.2983

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1002058E-04  (-0.9960987E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0632154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5925
  0.5925

  free energy =  -0.460653549225E+03  energy without entropy=  -0.460413480001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0053: real time    1.0055
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1294: real time    1.1487

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4488766E-07  (-0.2022106E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0632154 magnetization 

  free energy =  -0.460653549270E+03  energy without entropy=  -0.460413478763E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.53493  -624.18692  -629.18692     1.78787    -1.90044    -1.04445
  Hartree     7.53694     6.25100     2.82957     0.32443     0.37520    -0.42078
  E(xc)    -439.60320  -439.61657  -439.57684     0.00076     0.01572     0.01745
  Local      16.31395    18.94350    27.81336    -1.02483    -0.51074     1.11027
  n-local   376.71464   376.71464   376.71464     0.00000     0.00000     0.00000
  augment    17.16518    17.16518    17.16518     0.00000     0.00000     0.00000
  Kinetic   622.04599   621.51378   621.56395    -0.31867    -0.30152    -0.41788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72707     8.87311     9.41144     0.76956    -2.32177    -0.75539
  in kB       2.42629     2.78615     2.95519     0.24164    -0.72904    -0.23719
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.91 kB
  Total+kin.     4.512       5.137       5.089       0.281      -0.774      -0.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65354927 eV

  energy  without entropy=     -460.41347876  energy(sigma->0) =     -460.53351402
 
 d Force =-0.7107926E-02[-0.270E-01, 0.127E-01]  d Energy =-0.7110855E-02 0.293E-05
 d Force =-0.4742423E-01[-0.886E-01,-0.623E-02]  d Ewald  =-0.4742513E-01 0.905E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.653549  see above
  kinetic energy EKIN   =        10.400701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.14 K)
  nose potential ES     =       -11.110312
  nose kinetic   EPS    =         0.019857
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343303 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5796
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        803.01        795.39

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1243: real time    6.5308


--------------------------------------- Iteration   1296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6095: real time    1.6098
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7847: real time    1.8224

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1139179E-01  (-0.8973517E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633139 magnetization 

  free energy =  -0.460642157437E+03  energy without entropy=  -0.460402397688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1137
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0697: real time    1.0701
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2765

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1385220E-04  (-0.1386635E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  0.8054

  free energy =  -0.460642171289E+03  energy without entropy=  -0.460402412641E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0410: real time    1.0416
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1700: real time    1.1846

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1627773E-06  (-0.2350343E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633293 magnetization 

  free energy =  -0.460642171452E+03  energy without entropy=  -0.460402411720E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.38468  -624.13149  -629.33941     1.75754    -1.92531    -1.00425
  Hartree     7.60775     6.27169     2.77398     0.30991     0.33912    -0.38960
  E(xc)    -439.60154  -439.62252  -439.58732     0.00283     0.01495     0.01661
  Local      16.17181    18.87792    27.91488    -0.93596    -0.43495     1.02888
  n-local   376.72886   376.72886   376.72886     0.00000     0.00000     0.00000
  augment    17.16606    17.16606    17.16606     0.00000     0.00000     0.00000
  Kinetic   621.88910   621.65150   621.64636    -0.36205    -0.27140    -0.39570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.66586     9.03053     9.39191     0.77228    -2.27759    -0.74406
  in kB       2.40708     2.83558     2.94906     0.24250    -0.71516    -0.23363
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     4.474       5.169       5.047       0.276      -0.769      -0.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64217145 eV

  energy  without entropy=     -460.40241172  energy(sigma->0) =     -460.52229159
 
 d Force =-0.1139832E-01[-0.310E-01, 0.821E-02]  d Energy =-0.1137782E-01-0.205E-04
 d Force =-0.5320412E-01[-0.938E-01,-0.126E-01]  d Ewald  =-0.5320464E-01 0.524E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.642171  see above
  kinetic energy EKIN   =        10.276194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.28 K)
  nose potential ES     =       -11.003898
  nose kinetic   EPS    =         0.027328
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342548 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5768
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        803.36        796.25

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.2018: real time    6.5809


--------------------------------------- Iteration   1297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6131: real time    1.6133
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7877: real time    1.8269

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1484199E-01  (-0.8361769E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634424 magnetization 

  free energy =  -0.460627329302E+03  energy without entropy=  -0.460387795721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0726: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1136095E-04  (-0.1132427E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6342
  0.6342

  free energy =  -0.460627340663E+03  energy without entropy=  -0.460387810645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0290: real time    1.0294
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1576: real time    1.1746

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.8362349E-07  (-0.1973784E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634637 magnetization 

  free energy =  -0.460627340747E+03  energy without entropy=  -0.460387808286E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.23044  -624.09418  -629.47371     1.72567    -1.94416    -0.95765
  Hartree     7.67327     6.29020     2.72604     0.29317     0.30335    -0.35766
  E(xc)    -439.60012  -439.63041  -439.59868     0.00492     0.01419     0.01577
  Local      16.02999    18.82626    27.99502    -0.84190    -0.36260     0.94186
  n-local   376.74852   376.74852   376.74852     0.00000     0.00000     0.00000
  augment    17.16708    17.16708    17.16708     0.00000     0.00000     0.00000
  Kinetic   621.74625   621.79297   621.72050    -0.40144    -0.24209    -0.37040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62306     9.18895     9.37327     0.78042    -2.23131    -0.72808
  in kB       2.39364     2.88533     2.94320     0.24505    -0.70063    -0.22862
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.88 kB
  Total+kin.     4.439       5.195       5.002       0.272      -0.763      -0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62734075 eV

  energy  without entropy=     -460.38780829  energy(sigma->0) =     -460.50757452
 
 d Force =-0.1484920E-01[-0.341E-01, 0.439E-02]  d Energy =-0.1483070E-01-0.185E-04
 d Force =-0.5723491E-01[-0.972E-01,-0.173E-01]  d Ewald  =-0.5723485E-01-0.667E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.627341  see above
  kinetic energy EKIN   =        10.133642
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.85 K)
  nose potential ES     =       -10.882179
  nose kinetic   EPS    =         0.034199
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341679 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5663
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        804.06        795.98

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.3306: real time    6.7119


--------------------------------------- Iteration   1298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1216
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5420: real time    1.5429
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7165: real time    1.7588

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1737054E-01  (-0.7980088E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0635992 magnetization 

  free energy =  -0.460609970123E+03  energy without entropy=  -0.460370584839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0836: real time    1.0839
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2657: real time    1.2910

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7713296E-05  (-0.7711873E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064

  free energy =  -0.460609977837E+03  energy without entropy=  -0.460370592205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8673: real time    0.8674
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9931: real time    1.0083

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.5022366E-07  (-0.1345199E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636154 magnetization 

  free energy =  -0.460609977887E+03  energy without entropy=  -0.460370592567E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0674
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.07395  -624.07514  -629.58990     1.69277    -1.95708    -0.90522
  Hartree     7.73744     6.30193     2.68578     0.27461     0.26822    -0.32523
  E(xc)    -439.59951  -439.64014  -439.61012     0.00700     0.01343     0.01492
  Local      15.88525    18.79372    28.05444    -0.74417    -0.29453     0.85014
  n-local   376.77236   376.77236   376.77236     0.00000     0.00000     0.00000
  augment    17.16826    17.16826    17.16826     0.00000     0.00000     0.00000
  Kinetic   621.61929   621.93614   621.78486    -0.43674    -0.21316    -0.34280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59765     9.34563     9.35419     0.79348    -2.18312    -0.70818
  in kB       2.38566     2.93452     2.93721     0.24915    -0.68550    -0.22237
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.86 kB
  Total+kin.     4.407       5.216       4.955       0.269      -0.755      -0.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60997789 eV

  energy  without entropy=     -460.37059257  energy(sigma->0) =     -460.49028523
 
 d Force =-0.1736928E-01[-0.363E-01, 0.155E-02]  d Energy =-0.1736286E-01-0.642E-05
 d Force =-0.5934828E-01[-0.986E-01,-0.201E-01]  d Ewald  =-0.5934745E-01-0.830E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2130


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.609978  see above
  kinetic energy EKIN   =         9.978246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.02 K)
  nose potential ES     =       -10.748671
  nose kinetic   EPS    =         0.039687
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340717 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5729
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        804.10        795.39

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.9691: real time    6.3588


--------------------------------------- Iteration   1299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5974: real time    1.5976
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7721: real time    1.8136

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1893171E-01  (-0.9126120E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0637531 magnetization 

  free energy =  -0.460591046129E+03  energy without entropy=  -0.460351733981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0847: real time    1.0849
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.2881

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1347566E-04  (-0.1346176E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0637740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6884
  0.6884

  free energy =  -0.460591059605E+03  energy without entropy=  -0.460351746667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1204: real time    0.1436
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0188: real time    1.0192
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1673: real time    1.1913

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1193748E-06  (-0.2261403E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0637740 magnetization 

  free energy =  -0.460591059724E+03  energy without entropy=  -0.460351745337E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.91701  -624.07431  -629.68822     1.65931    -1.96420    -0.84764
  Hartree     7.79596     6.31064     2.65276     0.25447     0.23396    -0.29250
  E(xc)    -439.60033  -439.65122  -439.62114     0.00900     0.01261     0.01398
  Local      15.74340    18.77678    28.09413    -0.64387    -0.23110     0.75452
  n-local   376.80226   376.80226   376.80226     0.00000     0.00000     0.00000
  augment    17.16953    17.16953    17.16953     0.00000     0.00000     0.00000
  Kinetic   621.50882   622.07789   621.83959    -0.46820    -0.18506    -0.31346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59113     9.50007     9.33741     0.81072    -2.13380    -0.68509
  in kB       2.38361     2.98302     2.93194     0.25457    -0.67001    -0.21512
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.84 kB
  Total+kin.     4.379       5.232       4.907       0.266      -0.746      -0.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59105972 eV

  energy  without entropy=     -460.35174534  energy(sigma->0) =     -460.47140253
 
 d Force =-0.1897682E-01[-0.376E-01,-0.400E-03]  d Energy =-0.1891816E-01-0.587E-04
 d Force =-0.5944349E-01[-0.980E-01,-0.209E-01]  d Ewald  =-0.5944214E-01-0.135E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.591060  see above
  kinetic energy EKIN   =         9.815324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.96 K)
  nose potential ES     =       -10.607207
  nose kinetic   EPS    =         0.043185
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339758 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5874
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        805.16        795.51

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.2014: real time    6.6103


--------------------------------------- Iteration   1300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1306
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.6043: real time    1.6045
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7788: real time    1.8291

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1961274E-01  (-0.8584647E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639221 magnetization 

  free energy =  -0.460571446861E+03  energy without entropy=  -0.460332139655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1116
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2761

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1120584E-04  (-0.1118825E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621

  free energy =  -0.460571458067E+03  energy without entropy=  -0.460332147354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1093
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0539: real time    1.0541
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1797: real time    1.1920

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9333826E-07  (-0.1847809E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639474 magnetization 

  free energy =  -0.460571458161E+03  energy without entropy=  -0.460332149175E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.76147  -624.09144  -629.76914     1.62574    -1.96565    -0.78568
  Hartree     7.85138     6.31291     2.62688     0.23312     0.20057    -0.25965
  E(xc)    -439.60321  -439.66285  -439.63152     0.01082     0.01166     0.01288
  Local      15.60307    18.77893    28.11524    -0.54247    -0.17265     0.65597
  n-local   376.83289   376.83289   376.83289     0.00000     0.00000     0.00000
  augment    17.17096    17.17096    17.17096     0.00000     0.00000     0.00000
  Kinetic   621.41572   622.21696   621.88340    -0.49576    -0.15729    -0.28307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59785     9.64688     9.31720     0.83145    -2.08336    -0.65955
  in kB       2.38572     3.02911     2.92560     0.26108    -0.65417    -0.20710
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.82 kB
  Total+kin.     4.356       5.242       4.858       0.265      -0.736      -0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.57145816 eV

  energy  without entropy=     -460.33214918  energy(sigma->0) =     -460.45180367
 
 d Force =-0.1963473E-01[-0.378E-01,-0.143E-02]  d Energy =-0.1960156E-01-0.332E-04
 d Force =-0.5749675E-01[-0.953E-01,-0.197E-01]  d Ewald  =-0.5749486E-01-0.189E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.571458  see above
  kinetic energy EKIN   =         9.650181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.83 K)
  nose potential ES     =       -10.461807
  nose kinetic   EPS    =         0.044327
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338757 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5947
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        804.61        795.43

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1985: real time    6.6426


--------------------------------------- Iteration   1301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1205
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5753: real time    1.5759
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7506: real time    1.7908

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1934204E-01  (-0.7852467E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641075 magnetization 

  free energy =  -0.460552116026E+03  energy without entropy=  -0.460312752405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0763: real time    1.0765
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2647: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8333117E-05  (-0.8302859E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824

  free energy =  -0.460552124359E+03  energy without entropy=  -0.460312762301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1080
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9067: real time    0.9069
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0289: real time    1.0451

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4635058E-07  (-0.1585033E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641300 magnetization 

  free energy =  -0.460552124405E+03  energy without entropy=  -0.460312759564E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3352: real time    0.3358
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.60919  -624.12610  -629.83324     1.59242    -1.96159    -0.72018
  Hartree     7.90006     6.31206     2.60726     0.21082     0.16843    -0.22699
  E(xc)    -439.60855  -439.67410  -439.64147     0.01243     0.01057     0.01158
  Local      15.46947    18.79677    28.11956    -0.44117    -0.11967     0.55548
  n-local   376.86171   376.86171   376.86171     0.00000     0.00000     0.00000
  augment    17.17248    17.17248    17.17248     0.00000     0.00000     0.00000
  Kinetic   621.34034   622.35065   621.91628    -0.51967    -0.13006    -0.25209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61483     9.78199     9.29109     0.85483    -2.03233    -0.63219
  in kB       2.39105     3.07154     2.91740     0.26842    -0.63815    -0.19851
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.80 kB
  Total+kin.     4.336       5.247       4.808       0.264      -0.725      -0.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55212441 eV

  energy  without entropy=     -460.31275956  energy(sigma->0) =     -460.43244198
 
 d Force =-0.1934425E-01[-0.372E-01,-0.150E-02]  d Energy =-0.1933376E-01-0.105E-04
 d Force =-0.5353719E-01[-0.906E-01,-0.165E-01]  d Ewald  =-0.5353471E-01-0.248E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.552124  see above
  kinetic energy EKIN   =         9.487899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.78 K)
  nose potential ES     =       -10.316544
  nose kinetic   EPS    =         0.043022
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337748 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5683
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        804.65        794.84

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0277: real time    6.4121


--------------------------------------- Iteration   1302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5869: real time    1.5874
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7613: real time    1.8009

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1810756E-01  (-0.9019470E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0642881 magnetization 

  free energy =  -0.460534016796E+03  energy without entropy=  -0.460294547788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0753: real time    1.0755
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1405912E-04  (-0.1407449E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0643059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  0.7624

  free energy =  -0.460534030856E+03  energy without entropy=  -0.460294561890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1063
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1325: real time    1.1327
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2566: real time    1.2682

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1561539E-06  (-0.2222138E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0643059 magnetization 

  free energy =  -0.460534031012E+03  energy without entropy=  -0.460294562561E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.46198  -624.17768  -629.88121     1.55961    -1.95219    -0.65200
  Hartree     7.94453     6.30485     2.59380     0.18808     0.13765    -0.19471
  E(xc)    -439.61636  -439.68423  -439.65122     0.01383     0.00936     0.01013
  Local      15.34124    18.83336    28.10846    -0.34153    -0.07259     0.45419
  n-local   376.88839   376.88839   376.88839     0.00000     0.00000     0.00000
  augment    17.17393    17.17393    17.17393     0.00000     0.00000     0.00000
  Kinetic   621.28299   622.47759   621.93705    -0.53990    -0.10264    -0.22121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.64125     9.90471     9.25770     0.88009    -1.98041    -0.60360
  in kB       2.39935     3.11007     2.90691     0.27635    -0.62185    -0.18953
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.78 kB
  Total+kin.     4.321       5.248       4.758       0.264      -0.714      -0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53403101 eV

  energy  without entropy=     -460.29456256  energy(sigma->0) =     -460.41429679
 
 d Force =-0.1813324E-01[-0.356E-01,-0.669E-03]  d Energy =-0.1809339E-01-0.398E-04
 d Force =-0.4766327E-01[-0.840E-01,-0.113E-01]  d Ewald  =-0.4766053E-01-0.274E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.534031  see above
  kinetic energy EKIN   =         9.333189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.98 K)
  nose potential ES     =       -10.175425
  nose kinetic   EPS    =         0.039454
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336813 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3771: real time    0.6205
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        804.53        794.73

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.2714: real time    6.7007


--------------------------------------- Iteration   1303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1251
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5983: real time    1.5986
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7734: real time    1.8181

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1613790E-01  (-0.8380863E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0644525 magnetization 

  free energy =  -0.460517892951E+03  energy without entropy=  -0.460278277735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0867: real time    1.0869
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2700: real time    1.2960

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1053052E-04  (-0.1052689E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0644747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009

  free energy =  -0.460517903482E+03  energy without entropy=  -0.460278290560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1028
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0550: real time    1.0555
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1710: real time    1.1869

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8669485E-07  (-0.1767393E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0644747 magnetization 

  free energy =  -0.460517903568E+03  energy without entropy=  -0.460278287604E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.32155  -624.24546  -629.91385     1.52753    -1.93765    -0.58203
  Hartree     7.98103     6.29515     2.58549     0.16511     0.10822    -0.16326
  E(xc)    -439.62622  -439.69285  -439.66088     0.01505     0.00813     0.00856
  Local      15.22356    18.88451    28.08404    -0.24466    -0.03140     0.35324
  n-local   376.92083   376.92083   376.92083     0.00000     0.00000     0.00000
  augment    17.17530    17.17530    17.17530     0.00000     0.00000     0.00000
  Kinetic   621.24381   622.59561   621.94581    -0.55658    -0.07510    -0.19062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68527    10.02159     9.22525     0.90646    -1.92780    -0.57410
  in kB       2.41317     3.14677     2.89672     0.28463    -0.60533    -0.18027
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.76 kB
  Total+kin.     4.314       5.248       4.712       0.264      -0.701      -0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51790357 eV

  energy  without entropy=     -460.27828760  energy(sigma->0) =     -460.39809559
 
 d Force =-0.1614610E-01[-0.334E-01, 0.106E-02]  d Energy =-0.1612744E-01-0.187E-04
 d Force =-0.4001338E-01[-0.757E-01,-0.435E-02]  d Ewald  =-0.4001059E-01-0.279E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.517904  see above
  kinetic energy EKIN   =         9.190194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.53 K)
  nose potential ES     =       -10.042265
  nose kinetic   EPS    =         0.034051
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335924 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.6025
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        804.73        794.53

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.2003: real time    6.6151


--------------------------------------- Iteration   1304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1265
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5676: real time    1.5682
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7423: real time    1.7896

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1346324E-01  (-0.8112773E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646165 magnetization 

  free energy =  -0.460504440246E+03  energy without entropy=  -0.460264649625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0848: real time    1.0853
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2731: real time    1.2982

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9246871E-05  (-0.9210767E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6135
  0.6135

  free energy =  -0.460504449492E+03  energy without entropy=  -0.460264653727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1801: real time    0.2250
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9529: real time    0.9534
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1612: real time    1.2058

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5228139E-07  (-0.1775205E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646352 magnetization 

  free energy =  -0.460504449545E+03  energy without entropy=  -0.460264656405E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3354: real time    0.3359
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.18952  -624.32860  -629.93199     1.49630    -1.91815    -0.51112
  Hartree     8.01243     6.27940     2.58213     0.14234     0.08033    -0.13276
  E(xc)    -439.63742  -439.70008  -439.67022     0.01613     0.00688     0.00694
  Local      15.11455    18.95356    28.04769    -0.15194     0.00355     0.25366
  n-local   376.95293   376.95293   376.95293     0.00000     0.00000     0.00000
  augment    17.17658    17.17658    17.17658     0.00000     0.00000     0.00000
  Kinetic   621.22322   622.70355   621.94174    -0.56972    -0.04666    -0.16094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.74128    10.12585     9.18736     0.93311    -1.87404    -0.54421
  in kB       2.43076     3.17951     2.88483     0.29300    -0.58845    -0.17088
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.74 kB
  Total+kin.     4.314       5.246       4.667       0.265      -0.687      -0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50444954 eV

  energy  without entropy=     -460.26465640  energy(sigma->0) =     -460.38455297
 
 d Force =-0.1345733E-01[-0.303E-01, 0.342E-02]  d Energy =-0.1345402E-01-0.330E-05
 d Force =-0.3074828E-01[-0.658E-01, 0.432E-02]  d Ewald  =-0.3074551E-01-0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2158


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.504450  see above
  kinetic energy EKIN   =         9.062512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.57 K)
  nose potential ES     =        -9.920596
  nose kinetic   EPS    =         0.027421
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335113 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5827
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        804.26        795.70

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.1659: real time    6.6114


--------------------------------------- Iteration   1305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5860: real time    1.5865
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7612: real time    1.8028

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1018688E-01  (-0.9656791E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0647693 magnetization 

  free energy =  -0.460494262613E+03  energy without entropy=  -0.460254270766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0626: real time    1.0628
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1241900E-04  (-0.1240392E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0647806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.460494275032E+03  energy without entropy=  -0.460254282308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9553: real time    0.9557
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0791: real time    1.0980

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.9180985E-07  (-0.2104643E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0647806 magnetization 

  free energy =  -0.460494275124E+03  energy without entropy=  -0.460254280498E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.06739  -624.42615  -629.93652     1.46599    -1.89390    -0.44011
  Hartree     8.03539     6.26074     2.58309     0.11998     0.05403    -0.10334
  E(xc)    -439.64915  -439.70635  -439.67877     0.01706     0.00562     0.00532
  Local      15.01897    19.03699    28.00089    -0.06438     0.03245     0.15629
  n-local   376.98917   376.98917   376.98917     0.00000     0.00000     0.00000
  augment    17.17774    17.17774    17.17774     0.00000     0.00000     0.00000
  Kinetic   621.22074   622.79975   621.92510    -0.57951    -0.01744    -0.13238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.81398    10.22041     9.14921     0.95914    -1.81925    -0.51422
  in kB       2.45359     3.20920     2.87285     0.30117    -0.57124    -0.16147
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.73 kB
  Total+kin.     4.322       5.243       4.627       0.266      -0.673      -0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49427512 eV

  energy  without entropy=     -460.25428050  energy(sigma->0) =     -460.37427781
 
 d Force =-0.1017158E-01[-0.269E-01, 0.652E-02]  d Energy =-0.1017442E-01 0.284E-05
 d Force =-0.2005661E-01[-0.546E-01, 0.145E-01]  d Ewald  =-0.2005409E-01-0.252E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.494275  see above
  kinetic energy EKIN   =         8.953149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.17 K)
  nose potential ES     =        -9.813568
  nose kinetic   EPS    =         0.020285
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334409 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5558
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        805.12        795.82

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0848: real time    6.4539


--------------------------------------- Iteration   1306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5887: real time    1.5889
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7636: real time    1.8009

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.6516189E-02  (-0.9188046E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648979 magnetization 

  free energy =  -0.460487758843E+03  energy without entropy=  -0.460247554234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1231
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0835: real time    1.0837
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2662: real time    1.3000

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1056548E-04  (-0.1056474E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0649140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7442
  0.7442

  free energy =  -0.460487769409E+03  energy without entropy=  -0.460247556373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0294: real time    1.0299
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1573: real time    1.1738

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.8414827E-07  (-0.1716670E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0649140 magnetization 

  free energy =  -0.460487769493E+03  energy without entropy=  -0.460247561153E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.95653  -624.53706  -629.92832     1.43658    -1.86511    -0.36979
  Hartree     8.05234     6.23666     2.58810     0.09844     0.02937    -0.07513
  E(xc)    -439.66075  -439.71215  -439.68590     0.01783     0.00426     0.00374
  Local      14.93522    19.13690    27.94508     0.01681     0.05532     0.06213
  n-local   377.02033   377.02033   377.02033     0.00000     0.00000     0.00000
  augment    17.17883    17.17883    17.17883     0.00000     0.00000     0.00000
  Kinetic   621.23681   622.88344   621.89524    -0.58603     0.01315    -0.10540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89476    10.29546     9.10186     0.98361    -1.76301    -0.48444
  in kB       2.47895     3.23277     2.85798     0.30885    -0.55358    -0.15211
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.72 kB
  Total+kin.     4.337       5.238       4.589       0.267      -0.657      -0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48776949 eV

  energy  without entropy=     -460.24756115  energy(sigma->0) =     -460.36766532
 
 d Force =-0.6520753E-02[-0.231E-01, 0.100E-01]  d Energy =-0.6505631E-02-0.151E-04
 d Force =-0.8156803E-02[-0.423E-01, 0.260E-01]  d Ewald  =-0.8154309E-02-0.249E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.487769  see above
  kinetic energy EKIN   =         8.864407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.41 K)
  nose potential ES     =        -9.723881
  nose kinetic   EPS    =         0.013392
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333852 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5717
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        804.41        796.33

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.1714: real time    6.5563


--------------------------------------- Iteration   1307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1195
    SETDIJ:  cpu time    0.0258: real time    0.0263
     EDDAV:  cpu time    1.5641: real time    1.5644
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7377: real time    1.7778

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2524775E-02  (-0.8501673E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0650248 magnetization 

  free energy =  -0.460485244634E+03  energy without entropy=  -0.460244814020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1119
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    1.0724: real time    1.0727
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2774

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1016174E-04  (-0.1010353E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0650385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  0.5913

  free energy =  -0.460485254796E+03  energy without entropy=  -0.460244824011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1139
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    0.9744: real time    0.9747
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0987: real time    1.1178

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4262483E-07  (-0.2013695E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0650385 magnetization 

  free energy =  -0.460485254838E+03  energy without entropy=  -0.460244821019E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.85813  -624.66024  -629.90827     1.40800    -1.83197    -0.30088
  Hartree     8.06017     6.21034     2.59619     0.07790     0.00633    -0.04854
  E(xc)    -439.67182  -439.71769  -439.69123     0.01841     0.00280     0.00221
  Local      14.86777    19.24942    27.88197     0.09083     0.07252    -0.02768
  n-local   377.05294   377.05294   377.05294     0.00000     0.00000     0.00000
  augment    17.17983    17.17983    17.17983     0.00000     0.00000     0.00000
  Kinetic   621.27046   622.95354   621.85297    -0.58945     0.04498    -0.07995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98973    10.35665     9.05292     1.00570    -1.70534    -0.45483
  in kB       2.50877     3.25198     2.84261     0.31579    -0.53548    -0.14282
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.72 kB
  Total+kin.     4.361       5.232       4.556       0.268      -0.641      -0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48525484 eV

  energy  without entropy=     -460.24482102  energy(sigma->0) =     -460.36503793
 
 d Force =-0.2518537E-02[-0.189E-01, 0.138E-01]  d Energy =-0.2514655E-02-0.388E-05
 d Force = 0.4724920E-02[-0.290E-01, 0.385E-01]  d Ewald  = 0.4726598E-02-0.168E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.485255  see above
  kinetic energy EKIN   =         8.798114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.35 K)
  nose potential ES     =        -9.653726
  nose kinetic   EPS    =         0.007440
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333427 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5938
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        804.34        796.33

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0727: real time    6.4854


--------------------------------------- Iteration   1308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6028: real time    1.6033
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7776: real time    1.8196

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1781843E-02  (-0.8645162E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651342 magnetization 

  free energy =  -0.460487036638E+03  energy without entropy=  -0.460246373814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0861: real time    1.0864
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2675: real time    1.2935

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1175686E-04  (-0.1177561E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8337
  0.8337

  free energy =  -0.460487048395E+03  energy without entropy=  -0.460246383563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9578: real time    0.9585
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0813: real time    1.1018

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1261778E-06  (-0.1875777E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651422 magnetization 

  free energy =  -0.460487048522E+03  energy without entropy=  -0.460246386306E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2964: real time    0.2966
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.77326  -624.79453  -629.87721     1.38015    -1.79469    -0.23404
  Hartree     8.06117     6.17862     2.60758     0.05872    -0.01524    -0.02359
  E(xc)    -439.68233  -439.72277  -439.69470     0.01877     0.00121     0.00078
  Local      14.81521    19.37704    27.81238     0.15667     0.08449    -0.11234
  n-local   377.07777   377.07777   377.07777     0.00000     0.00000     0.00000
  augment    17.18065    17.18065    17.18065     0.00000     0.00000     0.00000
  Kinetic   621.32115   623.00940   621.79823    -0.58971     0.07859    -0.05642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08886    10.39468     8.99318     1.02460    -1.64564    -0.42560
  in kB       2.53990     3.26392     2.82386     0.32172    -0.51673    -0.13364
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.71 kB
  Total+kin.     4.391       5.223       4.525       0.269      -0.624      -0.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48704852 eV

  energy  without entropy=     -460.24638631  energy(sigma->0) =     -460.36671741
 
 d Force = 0.1790449E-02[-0.144E-01, 0.180E-01]  d Energy = 0.1793683E-02-0.323E-05
 d Force = 0.1837108E-01[-0.151E-01, 0.519E-01]  d Ewald  = 0.1837188E-01-0.800E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.487049  see above
  kinetic energy EKIN   =         8.755625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.03 K)
  nose potential ES     =        -9.604738
  nose kinetic   EPS    =         0.003008
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333154 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3738: real time    0.5694
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6405.90 KBytes
  max/ min on nodes  :        804.22        795.90

    ORTHCH:  cpu time    0.1009: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1559: real time    6.5715


--------------------------------------- Iteration   1309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1223
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5675: real time    1.5677
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7416: real time    1.7839

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.6221651E-02  (-0.8217549E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0652145 magnetization 

  free energy =  -0.460493270046E+03  energy without entropy=  -0.460252368717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0797: real time    1.0800
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0580: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2733: real time    1.2957

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1074615E-04  (-0.1069581E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0652184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.460493280793E+03  energy without entropy=  -0.460252386033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1254
    SETDIJ:  cpu time    0.0259: real time    0.0322
     EDDAV:  cpu time    0.9590: real time    0.9593
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0776: real time    1.1201

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5089760E-07  (-0.2017533E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0652184 magnetization 

  free energy =  -0.460493280844E+03  energy without entropy=  -0.460252380835E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2262: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.70283  -624.93875  -629.83599     1.35287    -1.75347    -0.16982
  Hartree     8.05263     6.14548     2.62068     0.04099    -0.03527    -0.00062
  E(xc)    -439.69243  -439.72679  -439.69662     0.01892    -0.00048    -0.00052
  Local      14.78130    19.51479    27.73870     0.21383     0.09156    -0.19096
  n-local   377.10206   377.10206   377.10206     0.00000     0.00000     0.00000
  augment    17.18123    17.18123    17.18123     0.00000     0.00000     0.00000
  Kinetic   621.38794   623.05047   621.73150    -0.58711     0.11374    -0.03465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.19840    10.41700     8.93007     1.03949    -1.58393    -0.39657
  in kB       2.57430     3.27093     2.80404     0.32640    -0.49735    -0.12452
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.71 kB
  Total+kin.     4.429       5.214       4.498       0.269      -0.606      -0.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49328084 eV

  energy  without entropy=     -460.25238083  energy(sigma->0) =     -460.37283084
 
 d Force = 0.6179190E-02[-0.101E-01, 0.224E-01]  d Energy = 0.6232322E-02-0.531E-04
 d Force = 0.3254748E-01[-0.811E-03, 0.659E-01]  d Ewald  = 0.3254757E-01-0.906E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.493281  see above
  kinetic energy EKIN   =         8.737659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.47 K)
  nose potential ES     =        -9.577967
  nose kinetic   EPS    =         0.000500
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333090 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5935
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6406.37 KBytes
  max/ min on nodes  :        804.73        795.94

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0770: real time    6.5177


--------------------------------------- Iteration   1310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1206
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5711: real time    1.5717
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7455: real time    1.7862

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1059529E-01  (-0.8178212E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652657 magnetization 

  free energy =  -0.460503876086E+03  energy without entropy=  -0.460262736437E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1122
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0623: real time    1.0625
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1109597E-04  (-0.1107412E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6805
  0.6805

  free energy =  -0.460503887182E+03  energy without entropy=  -0.460262740781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0760: real time    1.0762
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2008: real time    1.2185

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8816642E-07  (-0.1914086E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652717 magnetization 

  free energy =  -0.460503887271E+03  energy without entropy=  -0.460262745547E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.64755  -625.09165  -629.78540     1.32596    -1.70854    -0.10872
  Hartree     8.03729     6.10734     2.63614     0.02487    -0.05380     0.02044
  E(xc)    -439.70229  -439.72901  -439.69749     0.01889    -0.00228    -0.00165
  Local      14.76390    19.66540    27.66118     0.26167     0.09407    -0.26294
  n-local   377.12200   377.12200   377.12200     0.00000     0.00000     0.00000
  augment    17.18162    17.18162    17.18162     0.00000     0.00000     0.00000
  Kinetic   621.47056   623.07673   621.65296    -0.58186     0.15083    -0.01492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31404    10.42093     8.85951     1.04953    -1.51971    -0.36779
  in kB       2.61060     3.27217     2.78188     0.32955    -0.47719    -0.11549
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.72 kB
  Total+kin.     4.474       5.204       4.476       0.268      -0.586      -0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50388727 eV

  energy  without entropy=     -460.26274555  energy(sigma->0) =     -460.38331641
 
 d Force = 0.1058886E-01[-0.558E-02, 0.268E-01]  d Energy = 0.1060643E-01-0.176E-04
 d Force = 0.4703725E-01[ 0.137E-01, 0.803E-01]  d Ewald  = 0.4703612E-01 0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.503887  see above
  kinetic energy EKIN   =         8.744487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.69 K)
  nose potential ES     =        -9.573857
  nose kinetic   EPS    =         0.000107
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333151 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5844
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6407.62 KBytes
  max/ min on nodes  :        804.41        796.37

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1893: real time    6.5759


--------------------------------------- Iteration   1311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5867: real time    1.5871
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7615: real time    1.8014

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1487063E-01  (-0.8082102E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0653046 magnetization 

  free energy =  -0.460518757817E+03  energy without entropy=  -0.460277365451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1051123E-04  (-0.1049233E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0653030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686

  free energy =  -0.460518768328E+03  energy without entropy=  -0.460277379861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1549
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9633: real time    0.9637
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0914: real time    1.1476

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7856852E-07  (-0.1815349E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0653030 magnetization 

  free energy =  -0.460518768407E+03  energy without entropy=  -0.460277376509E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.60801  -625.25200  -629.72622     1.29924    -1.66011    -0.05113
  Hartree     8.01251     6.06774     2.65284     0.01056    -0.07094     0.03923
  E(xc)    -439.71192  -439.72888  -439.69801     0.01871    -0.00417    -0.00259
  Local      14.76661    19.82410    27.58151     0.29974     0.09273    -0.32742
  n-local   377.14006   377.14006   377.14006     0.00000     0.00000     0.00000
  augment    17.18184    17.18184    17.18184     0.00000     0.00000     0.00000
  Kinetic   621.56747   623.08835   621.56378    -0.57408     0.18950     0.00302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.43706    10.40971     8.78430     1.05417    -1.45299    -0.33888
  in kB       2.64923     3.26865     2.75827     0.33101    -0.45624    -0.10641
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.73 kB
  Total+kin.     4.525       5.194       4.457       0.267      -0.566      -0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51876841 eV

  energy  without entropy=     -460.27737651  energy(sigma->0) =     -460.39807246
 
 d Force = 0.1488160E-01[-0.142E-02, 0.312E-01]  d Energy = 0.1488114E-01 0.462E-06
 d Force = 0.6163171E-01[ 0.283E-01, 0.950E-01]  d Ewald  = 0.6162929E-01 0.242E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.518768  see above
  kinetic energy EKIN   =         8.775862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.66 K)
  nose potential ES     =        -9.592239
  nose kinetic   EPS    =         0.001792
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333352 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3778: real time    0.5772
    FEWALD:  cpu time    0.0231: real time    0.0235

 real space projection operators:
  total allocation   :       6408.95 KBytes
  max/ min on nodes  :        804.69        796.41

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1012: real time    6.5190


--------------------------------------- Iteration   1312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5923: real time    1.5926
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7669: real time    1.8076

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1886964E-01  (-0.7896300E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0653176 magnetization 

  free energy =  -0.460537637968E+03  energy without entropy=  -0.460295994630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0796: real time    1.0798
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2711: real time    1.2921

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9777179E-05  (-0.9763711E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0653158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690

  free energy =  -0.460537647745E+03  energy without entropy=  -0.460295995074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9085: real time    0.9089
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0250: real time    1.0534

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.9386895E-07  (-0.1536977E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0653158 magnetization 

  free energy =  -0.460537647839E+03  energy without entropy=  -0.460296000880E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2151: real time    0.2151
    FORNL :  cpu time    0.3341: real time    0.3348
    STRESS:  cpu time    0.1232: real time    0.1232
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.58459  -625.41856  -629.65919     1.27249    -1.60840     0.00269
  Hartree     7.98073     6.02389     2.67140    -0.00181    -0.08669     0.05582
  E(xc)    -439.72107  -439.72632  -439.69865     0.01842    -0.00617    -0.00337
  Local      14.78725    19.99277    27.49990     0.32758     0.08801    -0.38389
  n-local   377.15495   377.15495   377.15495     0.00000     0.00000     0.00000
  augment    17.18191    17.18191    17.18191     0.00000     0.00000     0.00000
  Kinetic   621.67819   623.08554   621.46417    -0.56400     0.22987     0.01906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56588    10.38269     8.70299     1.05267    -1.38337    -0.30969
  in kB       2.68968     3.26016     2.73274     0.33054    -0.43438    -0.09724
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.74 kB
  Total+kin.     4.583       5.185       4.443       0.265      -0.545      -0.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53764784 eV

  energy  without entropy=     -460.29600088  energy(sigma->0) =     -460.41682436
 
 d Force = 0.1887180E-01[ 0.247E-02, 0.353E-01]  d Energy = 0.1887943E-01-0.764E-05
 d Force = 0.7611373E-01[ 0.426E-01, 0.110E+00]  d Ewald  = 0.7611001E-01 0.373E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2310


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.537648  see above
  kinetic energy EKIN   =         8.830971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.37 K)
  nose potential ES     =        -9.632337
  nose kinetic   EPS    =         0.005299
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333715 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5605
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6408.75 KBytes
  max/ min on nodes  :        805.70        796.13

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0541: real time    6.4561


--------------------------------------- Iteration   1313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1250
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6044: real time    1.6047
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7798: real time    1.8243

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2261634E-01  (-0.8428862E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0653140 magnetization 

  free energy =  -0.460560264087E+03  energy without entropy=  -0.460318352013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1124
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0616: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1141420E-04  (-0.1138683E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0653088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767

  free energy =  -0.460560275501E+03  energy without entropy=  -0.460318368624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0545: real time    1.0548
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1709: real time    1.1962

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7340668E-07  (-0.1997948E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0653088 magnetization 

  free energy =  -0.460560275575E+03  energy without entropy=  -0.460318363612E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.57751  -625.59008  -629.58503     1.24548    -1.55367     0.05255
  Hartree     7.93975     5.97912     2.68997    -0.01216    -0.10113     0.07009
  E(xc)    -439.72907  -439.72171  -439.69963     0.01804    -0.00821    -0.00407
  Local      14.82855    20.16702    27.41865     0.34505     0.08063    -0.43192
  n-local   377.16270   377.16270   377.16270     0.00000     0.00000     0.00000
  augment    17.18182    17.18182    17.18182     0.00000     0.00000     0.00000
  Kinetic   621.80146   623.06851   621.35526    -0.55196     0.27161     0.03355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69620    10.33588     8.61225     1.04445    -1.31077    -0.27980
  in kB       2.73060     3.24546     2.70424     0.32796    -0.41158    -0.08786
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.75 kB
  Total+kin.     4.645       5.174       4.431       0.261      -0.523      -0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56027557 eV

  energy  without entropy=     -460.31836361  energy(sigma->0) =     -460.43931959
 
 d Force = 0.2260019E-01[ 0.611E-02, 0.391E-01]  d Energy = 0.2262774E-01-0.275E-04
 d Force = 0.9029791E-01[ 0.566E-01, 0.124E+00]  d Ewald  = 0.9029290E-01 0.501E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.560276  see above
  kinetic energy EKIN   =         8.908648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.79 K)
  nose potential ES     =        -9.692793
  nose kinetic   EPS    =         0.010179
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334241 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3774: real time    0.5632
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6406.88 KBytes
  max/ min on nodes  :        805.59        796.95

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1951: real time    6.5797


--------------------------------------- Iteration   1314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5763: real time    1.5766
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7509: real time    1.7910

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2600662E-01  (-0.8078523E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0652950 magnetization 

  free energy =  -0.460586282126E+03  energy without entropy=  -0.460344099984E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1135
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0739: real time    1.0742
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2813

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9646923E-05  (-0.9621243E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0652826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.6476

  free energy =  -0.460586291773E+03  energy without entropy=  -0.460344099974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1076
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9458: real time    0.9460
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0698: real time    1.0826

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7227572E-07  (-0.1728644E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0652826 magnetization 

  free energy =  -0.460586291845E+03  energy without entropy=  -0.460344105962E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.58683  -625.76531  -629.50445     1.21799    -1.49617     0.09840
  Hartree     7.89164     5.93064     2.71018    -0.02033    -0.11453     0.08191
  E(xc)    -439.73509  -439.71584  -439.70076     0.01756    -0.01022    -0.00472
  Local      14.88847    20.34872    27.33650     0.35190     0.07142    -0.47103
  n-local   377.16358   377.16358   377.16358     0.00000     0.00000     0.00000
  augment    17.18160    17.18160    17.18160     0.00000     0.00000     0.00000
  Kinetic   621.93627   623.03755   621.23813    -0.53805     0.31473     0.04643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82814    10.26945     8.51329     1.02906    -1.23477    -0.24900
  in kB       2.77203     3.22460     2.67317     0.32313    -0.38772    -0.07819
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.77 kB
  Total+kin.     4.712       5.162       4.421       0.257      -0.500      -0.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58629184 eV

  energy  without entropy=     -460.34410596  energy(sigma->0) =     -460.46519890
 
 d Force = 0.2600589E-01[ 0.936E-02, 0.427E-01]  d Energy = 0.2601627E-01-0.104E-04
 d Force = 0.1039797E+00[ 0.700E-01, 0.138E+00]  d Ewald  = 0.1039733E+00 0.639E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.586292  see above
  kinetic energy EKIN   =         9.007263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.85 K)
  nose potential ES     =        -9.771688
  nose kinetic   EPS    =         0.015834
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334883 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3791: real time    0.5622
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        804.61        796.95

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0728: real time    6.4224


--------------------------------------- Iteration   1315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5937: real time    1.5941
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7682: real time    1.8093

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2897624E-01  (-0.8890479E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0652520 magnetization 

  free energy =  -0.460615268015E+03  energy without entropy=  -0.460372793403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1165
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0623: real time    1.0626
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9468942E-05  (-0.9403320E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0652403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.460615277483E+03  energy without entropy=  -0.460372809262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1172
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0391: real time    1.0393
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1683: real time    1.1854

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2738489E-07  (-0.1779892E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0652403 magnetization 

  free energy =  -0.460615277511E+03  energy without entropy=  -0.460372803664E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.61243  -625.94301  -629.41812     1.18982    -1.43622     0.14029
  Hartree     7.83473     5.88163     2.72967    -0.02640    -0.12682     0.09129
  E(xc)    -439.73839  -439.70954  -439.70155     0.01696    -0.01213    -0.00539
  Local      14.96892    20.53360    27.25614     0.34829     0.06085    -0.50109
  n-local   377.15543   377.15543   377.15543     0.00000     0.00000     0.00000
  augment    17.18126    17.18126    17.18126     0.00000     0.00000     0.00000
  Kinetic   622.08124   622.99324   621.11400    -0.52263     0.35883     0.05811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95927    10.18113     8.40534     1.00605    -1.15549    -0.21678
  in kB       2.81321     3.19687     2.63927     0.31590    -0.36282    -0.06807
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.78 kB
  Total+kin.     4.782       5.147       4.414       0.251      -0.476      -0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61527751 eV

  energy  without entropy=     -460.37280366  energy(sigma->0) =     -460.49404059
 
 d Force = 0.2899184E-01[ 0.122E-01, 0.458E-01]  d Energy = 0.2898567E-01 0.618E-05
 d Force = 0.1169778E+00[ 0.826E-01, 0.151E+00]  d Ewald  = 0.1169700E+00 0.776E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2204


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.615278  see above
  kinetic energy EKIN   =         9.124654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.50 K)
  nose potential ES     =        -9.866587
  nose kinetic   EPS    =         0.021587
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335624 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3758: real time    0.6273
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        804.73        796.52

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.1764: real time    6.6290


--------------------------------------- Iteration   1316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1243
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5930: real time    1.5938
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7702: real time    1.8118

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3154149E-01  (-0.8457350E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0651953 magnetization 

  free energy =  -0.460646818972E+03  energy without entropy=  -0.460404049840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0792: real time    1.0797
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0581: real time    0.0585
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2687: real time    1.2875

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8760801E-05  (-0.8727806E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0651785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.460646827733E+03  energy without entropy=  -0.460404050480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1170
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9066: real time    0.9068
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0357: real time    1.0519

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5479114E-07  (-0.1638420E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0651785 magnetization 

  free energy =  -0.460646827788E+03  energy without entropy=  -0.460404057156E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.65399  -626.12193  -629.32673     1.16080    -1.37413     0.17837
  Hartree     7.77112     5.82974     2.75045    -0.03034    -0.13807     0.09812
  E(xc)    -439.73870  -439.70345  -439.70131     0.01623    -0.01389    -0.00603
  Local      15.06778    20.72304    27.17559     0.33427     0.04960    -0.52177
  n-local   377.15275   377.15275   377.15275     0.00000     0.00000     0.00000
  augment    17.18075    17.18075    17.18075     0.00000     0.00000     0.00000
  Kinetic   622.23488   622.93640   620.98433    -0.50578     0.40354     0.06856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10311    10.08580     8.30434     0.97518    -1.07295    -0.18275
  in kB       2.85837     3.16694     2.60756     0.30621    -0.33690    -0.05738
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.80 kB
  Total+kin.     4.859       5.134       4.413       0.244      -0.451      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64682779 eV

  energy  without entropy=     -460.40405716  energy(sigma->0) =     -460.52544247
 
 d Force = 0.3154898E-01[ 0.146E-01, 0.485E-01]  d Energy = 0.3155028E-01-0.130E-05
 d Force = 0.1291079E+00[ 0.943E-01, 0.164E+00]  d Ewald  = 0.1290990E+00 0.887E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2145


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.646828  see above
  kinetic energy EKIN   =         9.258210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.65 K)
  nose potential ES     =        -9.974595
  nose kinetic   EPS    =         0.026743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336469 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5967
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        805.08        796.29

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0622: real time    6.4900


--------------------------------------- Iteration   1317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1300
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5759: real time    1.5763
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7503: real time    1.8012

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3363204E-01  (-0.9377733E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0651121 magnetization 

  free energy =  -0.460680459769E+03  energy without entropy=  -0.460437377334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1169
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0613: real time    1.0617
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2536: real time    1.2719

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1115831E-04  (-0.1112245E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0650974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6954
  0.6954

  free energy =  -0.460680470928E+03  energy without entropy=  -0.460437395486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9444: real time    0.9446
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0764: real time    1.0926

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.6894970E-07  (-0.1997882E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0650974 magnetization 

  free energy =  -0.460680470997E+03  energy without entropy=  -0.460437389457E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.71105  -626.30085  -629.23097     1.13077    -1.31026     0.21293
  Hartree     7.69980     5.77768     2.76999    -0.03223    -0.14838     0.10232
  E(xc)    -439.73640  -439.69782  -439.69933     0.01535    -0.01553    -0.00660
  Local      15.18618    20.91310    27.09747     0.31022     0.03840    -0.53302
  n-local   377.14937   377.14937   377.14937     0.00000     0.00000     0.00000
  augment    17.18008    17.18008    17.18008     0.00000     0.00000     0.00000
  Kinetic   622.39539   622.86802   620.85057    -0.48773     0.44833     0.07818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25188     9.97810     8.20568     0.93637    -0.98743    -0.14619
  in kB       2.90509     3.13312     2.57658     0.29402    -0.31005    -0.04590
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.83 kB
  Total+kin.     4.939       5.121       4.416       0.236      -0.425       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68047100 eV

  energy  without entropy=     -460.43738946  energy(sigma->0) =     -460.55893023
 
 d Force = 0.3364523E-01[ 0.165E-01, 0.508E-01]  d Energy = 0.3364321E-01 0.202E-05
 d Force = 0.1402251E+00[ 0.105E+00, 0.176E+00]  d Ewald  = 0.1402153E+00 0.982E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.680471  see above
  kinetic energy EKIN   =         9.404822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.20 K)
  nose potential ES     =       -10.092413
  nose kinetic   EPS    =         0.030674
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337389 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3767: real time    0.5703
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        805.27        796.02

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0675: real time    6.4523


--------------------------------------- Iteration   1318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1299
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5921: real time    1.5925
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7665: real time    1.8173

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3515863E-01  (-0.9738840E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0650216 magnetization 

  free energy =  -0.460715629560E+03  energy without entropy=  -0.460472230380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0572: real time    1.0576
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0581: real time    0.0585
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2646

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1037973E-04  (-0.1037959E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0650017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6808
  0.6808

  free energy =  -0.460715639940E+03  energy without entropy=  -0.460472235696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9089: real time    0.9092
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0280: real time    1.0526

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.1066501E-06  (-0.1598262E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0650017 magnetization 

  free energy =  -0.460715640047E+03  energy without entropy=  -0.460472239685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.78293  -626.47856  -629.13155     1.09960    -1.24500     0.24434
  Hartree     7.62222     5.72300     2.79113    -0.03218    -0.15793     0.10401
  E(xc)    -439.73248  -439.69254  -439.69506     0.01430    -0.01712    -0.00703
  Local      15.32268    21.10502    27.01884     0.27658     0.02802    -0.53495
  n-local   377.14519   377.14519   377.14519     0.00000     0.00000     0.00000
  augment    17.17928    17.17928    17.17928     0.00000     0.00000     0.00000
  Kinetic   622.56041   622.78954   620.71468    -0.46856     0.49275     0.08678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40288     9.85944     8.11100     0.88974    -0.89927    -0.10685
  in kB       2.95250     3.09586     2.54685     0.27938    -0.28237    -0.03355
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.85 kB
  Total+kin.     5.021       5.107       4.424       0.227      -0.399       0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71564005 eV

  energy  without entropy=     -460.47223968  energy(sigma->0) =     -460.59393987
 
 d Force = 0.3516921E-01[ 0.177E-01, 0.526E-01]  d Energy = 0.3516905E-01 0.155E-06
 d Force = 0.1501842E+00[ 0.114E+00, 0.186E+00]  d Ewald  = 0.1501734E+00 0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1413: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.715640  see above
  kinetic energy EKIN   =         9.560815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.05 K)
  nose potential ES     =       -10.216424
  nose kinetic   EPS    =         0.032884
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338365 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3739: real time    0.5673
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        804.65        797.19

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0200: real time    6.4199


--------------------------------------- Iteration   1319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5680: real time    1.5683
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7431: real time    1.7827

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3612012E-01  (-0.9660425E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0649168 magnetization 

  free energy =  -0.460751760064E+03  energy without entropy=  -0.460508029467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7022343E-05  (-0.6970192E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0648955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.460751767087E+03  energy without entropy=  -0.460508042483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1142
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    0.9616: real time    0.9618
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0879: real time    1.1061

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8031748E-08  (-0.1409883E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0648955 magnetization 

  free energy =  -0.460751767095E+03  energy without entropy=  -0.460508037638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3331: real time    0.3333
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2954
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.86876  -626.65390  -629.02922     1.06722    -1.17878     0.27308
  Hartree     7.53798     5.66913     2.81027    -0.03034    -0.16663     0.10328
  E(xc)    -439.72829  -439.68732  -439.68820     0.01307    -0.01871    -0.00730
  Local      15.47763    21.29394    26.94350     0.23402     0.01882    -0.52794
  n-local   377.14055   377.14055   377.14055     0.00000     0.00000     0.00000
  augment    17.17839    17.17839    17.17839     0.00000     0.00000     0.00000
  Kinetic   622.72800   622.70266   620.57800    -0.44841     0.53638     0.09478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.55400     9.73195     8.02180     0.83555    -0.80893    -0.06410
  in kB       2.99995     3.05583     2.51884     0.26236    -0.25400    -0.02013
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.88 kB
  Total+kin.     5.104       5.093       4.435       0.216      -0.372       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75176709 eV

  energy  without entropy=     -460.50803764  energy(sigma->0) =     -460.62990237
 
 d Force = 0.3609868E-01[ 0.184E-01, 0.538E-01]  d Energy = 0.3612705E-01-0.284E-04
 d Force = 0.1588538E+00[ 0.122E+00, 0.195E+00]  d Ewald  = 0.1588421E+00 0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2188


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.751767  see above
  kinetic energy EKIN   =         9.722070
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.06 K)
  nose potential ES     =       -10.342779
  nose kinetic   EPS    =         0.033077
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339399 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3779: real time    0.5727
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        804.69        796.99

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0741: real time    6.4754


--------------------------------------- Iteration   1320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5194: real time    1.5220
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6943: real time    1.7339

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3644942E-01  (-0.9653276E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0648099 magnetization 

  free energy =  -0.460788216503E+03  energy without entropy=  -0.460544155890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0704: real time    1.0707
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5696627E-05  (-0.5675704E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7340
  0.7340

  free energy =  -0.460788222200E+03  energy without entropy=  -0.460544154435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8723: real time    0.8726
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0009: real time    1.0172

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3609057E-07  (-0.1074177E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647848 magnetization 

  free energy =  -0.460788222236E+03  energy without entropy=  -0.460544159260E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.96756  -626.82571  -628.92472     1.03357    -1.11206     0.29972
  Hartree     7.44840     5.61341     2.83059    -0.02685    -0.17459     0.10015
  E(xc)    -439.72506  -439.68187  -439.67884     0.01165    -0.02031    -0.00739
  Local      15.64943    21.48134    26.86809     0.18321     0.01138    -0.51218
  n-local   377.12675   377.12675   377.12675     0.00000     0.00000     0.00000
  augment    17.17747    17.17747    17.17747     0.00000     0.00000     0.00000
  Kinetic   622.89581   622.60909   620.44232    -0.42719     0.57858     0.10188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69375     9.58898     7.93016     0.77439    -0.71699    -0.01781
  in kB       3.04383     3.01094     2.49007     0.24316    -0.22513    -0.00559
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.90 kB
  Total+kin.     5.183       5.075       4.446       0.205      -0.346       0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78822224 eV

  energy  without entropy=     -460.54415926  energy(sigma->0) =     -460.66619075
 
 d Force = 0.3647151E-01[ 0.186E-01, 0.543E-01]  d Energy = 0.3645514E-01 0.164E-04
 d Force = 0.1661297E+00[ 0.129E+00, 0.203E+00]  d Ewald  = 0.1661176E+00 0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.788222  see above
  kinetic energy EKIN   =         9.884135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.09 K)
  nose potential ES     =       -10.467497
  nose kinetic   EPS    =         0.031196
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340389 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.5864
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        804.22        796.95

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9471: real time    6.3355


--------------------------------------- Iteration   1321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.6158: real time    1.6163
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7903: real time    1.8302

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3632882E-01  (-0.1153871E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646838 magnetization 

  free energy =  -0.460824551020E+03  energy without entropy=  -0.460580149474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0616: real time    1.0621
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1190325E-04  (-0.1188655E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  0.7132

  free energy =  -0.460824562923E+03  energy without entropy=  -0.460580164500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9946: real time    0.9948
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1202: real time    1.1375

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1039589E-06  (-0.1920244E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646590 magnetization 

  free energy =  -0.460824563027E+03  energy without entropy=  -0.460580160976E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.07816  -626.99292  -628.81886     0.99867    -1.04531     0.32493
  Hartree     7.35348     5.55883     2.84895    -0.02195    -0.18178     0.09477
  E(xc)    -439.72355  -439.67607  -439.66751     0.01006    -0.02187    -0.00733
  Local      15.83757    21.66301    26.79592     0.12506     0.00598    -0.48827
  n-local   377.11623   377.11623   377.11623     0.00000     0.00000     0.00000
  augment    17.17643    17.17643    17.17643     0.00000     0.00000     0.00000
  Kinetic   623.06160   622.51090   620.30885    -0.40483     0.61894     0.10836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.83212     9.44492     7.84851     0.70701    -0.62404     0.03247
  in kB       3.08728     2.96570     2.46443     0.22200    -0.19595     0.01019
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.93 kB
  Total+kin.     5.260       5.058       4.461       0.192      -0.319       0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82456303 eV

  energy  without entropy=     -460.58016098  energy(sigma->0) =     -460.70236200
 
 d Force = 0.3633542E-01[ 0.183E-01, 0.544E-01]  d Energy = 0.3634079E-01-0.537E-05
 d Force = 0.1719483E+00[ 0.134E+00, 0.209E+00]  d Ewald  = 0.1719358E+00 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.824563  see above
  kinetic energy EKIN   =        10.042328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.01 K)
  nose potential ES     =       -10.586582
  nose kinetic   EPS    =         0.027440
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341377 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5601
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        803.75        796.68

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.1475: real time    6.5156


--------------------------------------- Iteration   1322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1183
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5717: real time    1.5722
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7848

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3565546E-01  (-0.1064469E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0645429 magnetization 

  free energy =  -0.460860218381E+03  energy without entropy=  -0.460615477853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0723: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6829222E-05  (-0.6837569E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0645185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  0.7596

  free energy =  -0.460860225211E+03  energy without entropy=  -0.460615482731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.9514: real time    0.9516
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0767: real time    1.0962

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6458095E-07  (-0.1214858E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0645185 magnetization 

  free energy =  -0.460860225275E+03  energy without entropy=  -0.460615484665E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.19925  -627.15447  -628.71246     0.96255    -0.97905     0.34944
  Hartree     7.25447     5.50275     2.86882    -0.01582    -0.18839     0.08736
  E(xc)    -439.72382  -439.66994  -439.65499     0.00835    -0.02330    -0.00716
  Local      16.04004    21.84063    26.72341     0.06048     0.00310    -0.45686
  n-local   377.10363   377.10363   377.10363     0.00000     0.00000     0.00000
  augment    17.17529    17.17529    17.17529     0.00000     0.00000     0.00000
  Kinetic   623.22310   622.40975   620.17934    -0.38119     0.65681     0.11375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96196     9.29614     7.77154     0.63437    -0.53083     0.08652
  in kB       3.12805     2.91898     2.44026     0.19919    -0.16668     0.02717
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.95 kB
  Total+kin.     5.331       5.038       4.476       0.180      -0.292       0.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86022528 eV

  energy  without entropy=     -460.61548467  energy(sigma->0) =     -460.73785497
 
 d Force = 0.3564812E-01[ 0.174E-01, 0.539E-01]  d Energy = 0.3566225E-01-0.141E-04
 d Force = 0.1762628E+00[ 0.138E+00, 0.214E+00]  d Ewald  = 0.1762503E+00 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.860225  see above
  kinetic energy EKIN   =        10.191783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.65 K)
  nose potential ES     =       -10.696130
  nose kinetic   EPS    =         0.022253
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342320 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5773
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.24        796.68

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0660: real time    6.4662


--------------------------------------- Iteration   1323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5744: real time    1.5748
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7497: real time    1.7908

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3440511E-01  (-0.1125843E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643932 magnetization 

  free energy =  -0.460894630324E+03  energy without entropy=  -0.460649547782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1209
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7869236E-05  (-0.7844151E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618

  free energy =  -0.460894638193E+03  energy without entropy=  -0.460649558819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1091
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8597: real time    0.8599
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9771: real time    0.9970

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.6867958E-07  (-0.1448565E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643758 magnetization 

  free energy =  -0.460894638261E+03  energy without entropy=  -0.460649556300E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.32943  -627.30941  -628.60641     0.92533    -0.91378     0.37400
  Hartree     7.15174     5.44838     2.88644    -0.00887    -0.19431     0.07803
  E(xc)    -439.72533  -439.66357  -439.64214     0.00655    -0.02454    -0.00692
  Local      16.25551    22.00995    26.65474    -0.00926     0.00270    -0.41870
  n-local   377.09569   377.09569   377.09569     0.00000     0.00000     0.00000
  augment    17.17414    17.17414    17.17414     0.00000     0.00000     0.00000
  Kinetic   623.37871   622.30784   620.05469    -0.35605     0.69191     0.11831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08955     9.15152     7.70566     0.55770    -0.43803     0.14472
  in kB       3.16811     2.87357     2.41957     0.17512    -0.13754     0.04544
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.97 kB
  Total+kin.     5.399       5.019       4.492       0.167      -0.265       0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89463826 eV

  energy  without entropy=     -460.64955630  energy(sigma->0) =     -460.77209728
 
 d Force = 0.3442333E-01[ 0.160E-01, 0.529E-01]  d Energy = 0.3441299E-01 0.103E-04
 d Force = 0.1790656E+00[ 0.140E+00, 0.218E+00]  d Ewald  = 0.1790534E+00 0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.894638  see above
  kinetic energy EKIN   =        10.327657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.87 K)
  nose potential ES     =       -10.792455
  nose kinetic   EPS    =         0.016280
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343155 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5689
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        803.87        796.56

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9652: real time    6.3310


--------------------------------------- Iteration   1324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4983: real time    1.4988
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6735: real time    1.7114

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.3269124E-01  (-0.1131672E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0642591 magnetization 

  free energy =  -0.460927329438E+03  energy without entropy=  -0.460681906567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0616: real time    1.0618
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2721

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5163785E-05  (-0.5145023E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0642359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7287
  0.7287

  free energy =  -0.460927334601E+03  energy without entropy=  -0.460681909587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8465: real time    0.8467
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9723: real time    0.9894

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1603257E-07  (-0.9719541E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0642359 magnetization 

  free energy =  -0.460927334617E+03  energy without entropy=  -0.460681911206E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.46718  -627.45684  -628.50161     0.88712    -0.85003     0.39943
  Hartree     7.04620     5.39323     2.90522    -0.00146    -0.19962     0.06706
  E(xc)    -439.72719  -439.65713  -439.62983     0.00471    -0.02555    -0.00663
  Local      16.48200    22.17281    26.58649    -0.08277     0.00506    -0.37460
  n-local   377.08658   377.08658   377.08658     0.00000     0.00000     0.00000
  augment    17.17301    17.17301    17.17301     0.00000     0.00000     0.00000
  Kinetic   623.52632   622.20696   619.93627    -0.32927     0.72351     0.12141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.20826     9.00712     7.64464     0.47833    -0.34663     0.20667
  in kB       3.20539     2.82823     2.40041     0.15020    -0.10884     0.06489
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.99 kB
  Total+kin.     5.459       4.998       4.506       0.154      -0.239       0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92733462 eV

  energy  without entropy=     -460.68191121  energy(sigma->0) =     -460.80462291
 
 d Force = 0.3270434E-01[ 0.141E-01, 0.513E-01]  d Energy = 0.3269636E-01 0.798E-05
 d Force = 0.1803961E+00[ 0.141E+00, 0.219E+00]  d Ewald  = 0.1803836E+00 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.927335  see above
  kinetic energy EKIN   =        10.445358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.53 K)
  nose potential ES     =       -10.872205
  nose kinetic   EPS    =         0.010297
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343885 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5800
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        804.34        796.05

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.8746: real time    6.2618


--------------------------------------- Iteration   1325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4782: real time    1.4789
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6538: real time    1.6985

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.3054312E-01  (-0.1137452E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641236 magnetization 

  free energy =  -0.460957877726E+03  energy without entropy=  -0.460712108065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0735: real time    1.0739
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2826

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4758221E-05  (-0.4730159E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009

  free energy =  -0.460957882484E+03  energy without entropy=  -0.460712115965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.8992: real time    0.8994
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0200: real time    1.0447

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1374929E-07  (-0.9899761E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641044 magnetization 

  free energy =  -0.460957882497E+03  energy without entropy=  -0.460712114452E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.61096  -627.59597  -628.39902     0.84811    -0.78827     0.42650
  Hartree     6.93846     5.33991     2.92219     0.00619    -0.20421     0.05466
  E(xc)    -439.72852  -439.65061  -439.61858     0.00280    -0.02634    -0.00630
  Local      16.71779    22.32582    26.52199    -0.15881     0.00998    -0.32558
  n-local   377.07870   377.07870   377.07870     0.00000     0.00000     0.00000
  augment    17.17195    17.17195    17.17195     0.00000     0.00000     0.00000
  Kinetic   623.66417   622.10927   619.82502    -0.30063     0.75134     0.12314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32009     8.86757     7.59075     0.39766    -0.25750     0.27242
  in kB       3.24050     2.78441     2.38349     0.12486    -0.08086     0.08554
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.00 kB
  Total+kin.     5.512       4.975       4.518       0.141      -0.214       0.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95788250 eV

  energy  without entropy=     -460.71211445  energy(sigma->0) =     -460.83499847
 
 d Force = 0.3056836E-01[ 0.119E-01, 0.493E-01]  d Energy = 0.3054788E-01 0.205E-04
 d Force = 0.1803312E+00[ 0.141E+00, 0.220E+00]  d Ewald  = 0.1803193E+00 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.957882  see above
  kinetic energy EKIN   =        10.540774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.50 K)
  nose potential ES     =       -10.932478
  nose kinetic   EPS    =         0.005119
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344467 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3777: real time    0.5718
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        804.65        795.82

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.9091: real time    6.3274


--------------------------------------- Iteration   1326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3155: real time    1.3157
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4902: real time    1.5318

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.2814957E-01  (-0.1112159E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0639971 magnetization 

  free energy =  -0.460986032050E+03  energy without entropy=  -0.460739915078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1141
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0728: real time    1.0730
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2807

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3070905E-05  (-0.3050924E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0639753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939

  free energy =  -0.460986035121E+03  energy without entropy=  -0.460739919150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8250: real time    0.8252
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9503: real time    0.9654

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.2819161E-07  (-0.7401579E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0639753 magnetization 

  free energy =  -0.460986035093E+03  energy without entropy=  -0.460739919091E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.75923  -627.72609  -628.29960     0.80850    -0.72894     0.45598
  Hartree     6.82946     5.28629     2.94003     0.01373    -0.20822     0.04117
  E(xc)    -439.72878  -439.64388  -439.60868     0.00077    -0.02695    -0.00589
  Local      16.96085    22.47076    26.45845    -0.23586     0.01749    -0.27273
  n-local   377.06827   377.06827   377.06827     0.00000     0.00000     0.00000
  augment    17.17090    17.17090    17.17090     0.00000     0.00000     0.00000
  Kinetic   623.78993   622.01616   619.72243    -0.27004     0.77475     0.12285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41991     8.73093     7.54032     0.31710    -0.17188     0.34138
  in kB       3.27185     2.74151     2.36766     0.09957    -0.05397     0.10719
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.01 kB
  Total+kin.     5.554       4.949       4.526       0.128      -0.190       0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98603509 eV

  energy  without entropy=     -460.73991909  energy(sigma->0) =     -460.86297709
 
 d Force = 0.2817233E-01[ 0.941E-02, 0.469E-01]  d Energy = 0.2815260E-01 0.197E-04
 d Force = 0.1789824E+00[ 0.139E+00, 0.219E+00]  d Ewald  = 0.1789712E+00 0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2207


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.986035  see above
  kinetic energy EKIN   =        10.610564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.66 K)
  nose potential ES     =       -10.970920
  nose kinetic   EPS    =         0.001494
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344897 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6173
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        803.95        795.23

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.6810: real time    6.1228


--------------------------------------- Iteration   1327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4288: real time    1.4291
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6036: real time    1.6425

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.2558237E-01  (-0.1114449E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638626 magnetization 

  free energy =  -0.461011617492E+03  energy without entropy=  -0.460765146821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0845: real time    1.0848
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2688: real time    1.2937

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3616068E-05  (-0.3609349E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7137
  0.7137

  free energy =  -0.461011621108E+03  energy without entropy=  -0.460765152671E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8285: real time    0.8290
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9579: real time    0.9751

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2568413E-08  (-0.7170028E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638434 magnetization 

  free energy =  -0.461011621111E+03  energy without entropy=  -0.460765151499E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.91045  -627.84662  -628.20434     0.76850    -0.67244     0.48855
  Hartree     6.71983     5.23445     2.95637     0.02069    -0.21140     0.02690
  E(xc)    -439.72775  -439.63663  -439.59993    -0.00141    -0.02739    -0.00541
  Local      17.20950    22.60508    26.39853    -0.31232     0.02713    -0.21724
  n-local   377.05826   377.05826   377.05826     0.00000     0.00000     0.00000
  augment    17.16984    17.16984    17.16984     0.00000     0.00000     0.00000
  Kinetic   623.90176   621.92958   619.62892    -0.23727     0.79360     0.12069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.50949     8.60245     7.49616     0.23819    -0.09049     0.41348
  in kB       3.29998     2.70117     2.35379     0.07479    -0.02841     0.12983
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.01 kB
  Total+kin.     5.588       4.921       4.530       0.116      -0.167       0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01162111 eV

  energy  without entropy=     -460.76515150  energy(sigma->0) =     -460.88838630
 
 d Force = 0.2556795E-01[ 0.678E-02, 0.444E-01]  d Energy = 0.2558602E-01-0.181E-04
 d Force = 0.1764983E+00[ 0.137E+00, 0.216E+00]  d Ewald  = 0.1764879E+00 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2241


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.011621  see above
  kinetic energy EKIN   =        10.652223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.96 K)
  nose potential ES     =       -10.985812
  nose kinetic   EPS    =         0.000014
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345196 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5910
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        803.59        795.70

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8125: real time    6.2288


--------------------------------------- Iteration   1328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.3238: real time    1.3240
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0582: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4985: real time    1.5334

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.2287717E-01  (-0.1174141E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0637238 magnetization 

  free energy =  -0.461034498277E+03  energy without entropy=  -0.460787665194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1145
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0711: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2822

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3087363E-05  (-0.3064405E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0637126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685

  free energy =  -0.461034501365E+03  energy without entropy=  -0.460787670376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1157
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8535: real time    0.8538
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9779: real time    0.9977

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.7109065E-08  (-0.6738143E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0637126 magnetization 

  free energy =  -0.461034501358E+03  energy without entropy=  -0.460787669379E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.06315  -627.95709  -628.11422     0.72836    -0.61904     0.52483
  Hartree     6.61033     5.18277     2.97334     0.02669    -0.21382     0.01214
  E(xc)    -439.72543  -439.62862  -439.59193    -0.00370    -0.02762    -0.00483
  Local      17.46202    22.73040    26.34000    -0.38650     0.03876    -0.16030
  n-local   377.05758   377.05758   377.05758     0.00000     0.00000     0.00000
  augment    17.16878    17.16878    17.16878     0.00000     0.00000     0.00000
  Kinetic   623.99784   621.85058   619.54580    -0.20234     0.80735     0.11612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.59648     8.49291     7.46786     0.16250    -0.01437     0.48796
  in kB       3.32729     2.66677     2.34490     0.05103    -0.00451     0.15322
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.01 kB
  Total+kin.     5.613       4.894       4.532       0.105      -0.145       0.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03450136 eV

  energy  without entropy=     -460.78766938  energy(sigma->0) =     -460.91108537
 
 d Force = 0.2287835E-01[ 0.416E-02, 0.416E-01]  d Energy = 0.2288025E-01-0.190E-05
 d Force = 0.1730582E+00[ 0.133E+00, 0.213E+00]  d Ewald  = 0.1730485E+00 0.963E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.034501  see above
  kinetic energy EKIN   =        10.664299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.33 K)
  nose potential ES     =       -10.976125
  nose kinetic   EPS    =         0.001029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345298 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5668
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        803.79        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.7132: real time    6.0915


--------------------------------------- Iteration   1329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.3154: real time    1.3157
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4895: real time    1.5326

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.2017324E-01  (-0.1245132E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0635946 magnetization 

  free energy =  -0.461054674602E+03  energy without entropy=  -0.460807471154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0618: real time    1.0622
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2417: real time    1.2760

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3262384E-05  (-0.3246286E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0635880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.461054677864E+03  energy without entropy=  -0.460807474547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8631: real time    0.8633
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9899: real time    1.0064

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1459875E-07  (-0.7879222E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0635880 magnetization 

  free energy =  -0.461054677850E+03  energy without entropy=  -0.460807475074E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.21598  -628.05712  -628.03023     0.68830    -0.56899     0.56530
  Hartree     6.50178     5.13280     2.98895     0.03147    -0.21535    -0.00277
  E(xc)    -439.72181  -439.61985  -439.58416    -0.00604    -0.02760    -0.00418
  Local      17.71651    22.84518    26.28516    -0.45704     0.05187    -0.10317
  n-local   377.05699   377.05699   377.05699     0.00000     0.00000     0.00000
  augment    17.16779    17.16779    17.16779     0.00000     0.00000     0.00000
  Kinetic   624.07682   621.78049   619.47361    -0.16513     0.81590     0.10929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.67059     8.39479     7.44661     0.09155     0.05583     0.56447
  in kB       3.35056     2.63596     2.33823     0.02875     0.01753     0.17724
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.01 kB
  Total+kin.     5.628       4.866       4.530       0.095      -0.125       0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05467785 eV

  energy  without entropy=     -460.80747507  energy(sigma->0) =     -460.93107646
 
 d Force = 0.2017451E-01[ 0.148E-02, 0.389E-01]  d Energy = 0.2017649E-01-0.198E-05
 d Force = 0.1688849E+00[ 0.129E+00, 0.209E+00]  d Ewald  = 0.1688758E+00 0.907E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.054678  see above
  kinetic energy EKIN   =        10.646422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.78 K)
  nose potential ES     =       -10.941562
  nose kinetic   EPS    =         0.004599
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345219 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5657
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        804.49        795.94

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.7012: real time    6.0843


--------------------------------------- Iteration   1330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1272
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4865: real time    1.4868
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6621: real time    1.7098

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1756883E-01  (-0.1280300E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0634757 magnetization 

  free energy =  -0.461072246693E+03  energy without entropy=  -0.460824661764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0600: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2705

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4736597E-05  (-0.4719369E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0634728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.461072251429E+03  energy without entropy=  -0.460824669017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1118
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.8692: real time    0.8695
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9945: real time    1.0111

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1461922E-07  (-0.9541926E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0634728 magnetization 

  free energy =  -0.461072251444E+03  energy without entropy=  -0.460824667778E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.36773  -628.14649  -627.95331     0.64855    -0.52239     0.61033
  Hartree     6.39446     5.08317     3.00503     0.03465    -0.21603    -0.01753
  E(xc)    -439.71682  -439.61062  -439.57625    -0.00835    -0.02733    -0.00347
  Local      17.97173    22.95123    26.23218    -0.52233     0.06608    -0.04703
  n-local   377.05779   377.05779   377.05779     0.00000     0.00000     0.00000
  augment    17.16685    17.16685    17.16685     0.00000     0.00000     0.00000
  Kinetic   624.13742   621.71957   619.41346    -0.12575     0.81892     0.09994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.73222     8.31001     7.43426     0.02677     0.11924     0.64225
  in kB       3.36991     2.60934     2.33436     0.00841     0.03744     0.20167
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.00 kB
  Total+kin.     5.632       4.837       4.523       0.086      -0.107       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07225144 eV

  energy  without entropy=     -460.82466778  energy(sigma->0) =     -460.94845961
 
 d Force = 0.1757599E-01[-0.956E-03, 0.361E-01]  d Energy = 0.1757359E-01 0.240E-05
 d Force = 0.1642032E+00[ 0.124E+00, 0.204E+00]  d Ewald  = 0.1641950E+00 0.827E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.072251  see above
  kinetic energy EKIN   =        10.599373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.32 K)
  nose potential ES     =       -10.882564
  nose kinetic   EPS    =         0.010484
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344958 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5506
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        804.65        796.02

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9035: real time    6.2633


--------------------------------------- Iteration   1331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.4809: real time    1.4813
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6559: real time    1.6945

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1531010E-01  (-0.1298175E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0633564 magnetization 

  free energy =  -0.461087561529E+03  energy without entropy=  -0.460839588669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0499: real time    1.0501
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2381: real time    1.2556

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4250591E-05  (-0.4232189E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0633512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

  free energy =  -0.461087565779E+03  energy without entropy=  -0.460839592052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1167
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    0.8520: real time    0.8522
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9766: real time    0.9965

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1382614E-07  (-0.9303289E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0633512 magnetization 

  free energy =  -0.461087565766E+03  energy without entropy=  -0.460839593031E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.51735  -628.22507  -627.88437     0.60930    -0.47928     0.66012
  Hartree     6.28933     5.03504     3.01977     0.03595    -0.21566    -0.03177
  E(xc)    -439.71051  -439.60152  -439.56803    -0.01061    -0.02684    -0.00276
  Local      18.22567    23.04782    26.18330    -0.58097     0.08077     0.00682
  n-local   377.05974   377.05974   377.05974     0.00000     0.00000     0.00000
  augment    17.16586    17.16586    17.16586     0.00000     0.00000     0.00000
  Kinetic   624.17883   621.66801   619.36527    -0.08428     0.81644     0.08837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.78009     8.23839     7.43005    -0.03060     0.17544     0.72079
  in kB       3.38494     2.58685     2.33303    -0.00961     0.05509     0.22633
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.98 kB
  Total+kin.     5.626       4.808       4.511       0.079      -0.091       0.226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08756577 eV

  energy  without entropy=     -460.83959303  energy(sigma->0) =     -460.96357940
 
 d Force = 0.1528381E-01[-0.305E-02, 0.336E-01]  d Energy = 0.1531432E-01-0.305E-04
 d Force = 0.1592615E+00[ 0.119E+00, 0.199E+00]  d Ewald  = 0.1592540E+00 0.750E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.087566  see above
  kinetic energy EKIN   =        10.525121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.01 K)
  nose potential ES     =       -10.800290
  nose kinetic   EPS    =         0.018170
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344564 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3754: real time    0.5576
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        804.53        796.02

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.8498: real time    6.2129


--------------------------------------- Iteration   1332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.3962: real time    1.3966
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5706: real time    1.6087

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1331320E-01  (-0.1219044E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632202 magnetization 

  free energy =  -0.461100878980E+03  energy without entropy=  -0.460852509410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0717: real time    1.0721
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2793

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3222013E-05  (-0.3205545E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.461100882202E+03  energy without entropy=  -0.460852514337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8618: real time    0.8620
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9878: real time    1.0057

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.9331416E-08  (-0.6620922E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632236 magnetization 

  free energy =  -0.461100882193E+03  energy without entropy=  -0.460852513011E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.66397  -628.29284  -627.82424     0.57075    -0.43956     0.71473
  Hartree     6.18650     4.98733     3.03460     0.03504    -0.21422    -0.04527
  E(xc)    -439.70311  -439.59324  -439.55964    -0.01285    -0.02619    -0.00205
  Local      18.47729    23.13683    26.13724    -0.63148     0.09544     0.05735
  n-local   377.05940   377.05940   377.05940     0.00000     0.00000     0.00000
  augment    17.16481    17.16481    17.16481     0.00000     0.00000     0.00000
  Kinetic   624.20055   621.62527   619.32984    -0.04094     0.80834     0.07461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.80998     8.17607     7.43050    -0.07948     0.22381     0.79937
  in kB       3.39433     2.56728     2.33317    -0.02496     0.07028     0.25100
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.96 kB
  Total+kin.     5.608       4.777       4.495       0.072      -0.076       0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10088219 eV

  energy  without entropy=     -460.85251301  energy(sigma->0) =     -460.97669760
 
 d Force = 0.1330558E-01[-0.487E-02, 0.315E-01]  d Energy = 0.1331643E-01-0.108E-04
 d Force = 0.1542864E+00[ 0.115E+00, 0.194E+00]  d Ewald  = 0.1542793E+00 0.710E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.100882  see above
  kinetic energy EKIN   =        10.426520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.95 K)
  nose potential ES     =       -10.696571
  nose kinetic   EPS    =         0.026931
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344002 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3771: real time    0.5651
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        804.30        795.82

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.8067: real time    6.1658


--------------------------------------- Iteration   1333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5199: real time    1.5204
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6944: real time    1.7350

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1159881E-01  (-0.1159407E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630888 magnetization 

  free energy =  -0.461112481012E+03  energy without entropy=  -0.460863712675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0829: real time    1.0836
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0579: real time    0.0583
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.2884

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4628821E-05  (-0.4602189E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239

  free energy =  -0.461112485641E+03  energy without entropy=  -0.460863716922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1198
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    0.8586: real time    0.8588
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9879: real time    1.0138

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1721992E-07  (-0.9270911E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630996 magnetization 

  free energy =  -0.461112485658E+03  energy without entropy=  -0.460863717448E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2284: real time    0.2287
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.80693  -628.34991  -627.77369     0.53301    -0.40307     0.77404
  Hartree     6.08673     4.94078     3.04821     0.03174    -0.21159    -0.05775
  E(xc)    -439.69514  -439.58641  -439.55146    -0.01510    -0.02546    -0.00138
  Local      18.72501    23.21822    26.09572    -0.67281     0.10952     0.10350
  n-local   377.05704   377.05704   377.05704     0.00000     0.00000     0.00000
  augment    17.16379    17.16379    17.16379     0.00000     0.00000     0.00000
  Kinetic   624.20254   621.59113   619.30712     0.00409     0.79482     0.05918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.82153     8.12313     7.43524    -0.11907     0.26422     0.87759
  in kB       3.39796     2.55066     2.33466    -0.03739     0.08297     0.27556
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.93 kB
  Total+kin.     5.580       4.744       4.474       0.067      -0.064       0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11248566 eV

  energy  without entropy=     -460.86371745  energy(sigma->0) =     -460.98810155
 
 d Force = 0.1160885E-01[-0.641E-02, 0.296E-01]  d Energy = 0.1160347E-01 0.539E-05
 d Force = 0.1494877E+00[ 0.110E+00, 0.189E+00]  d Ewald  = 0.1494815E+00 0.621E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.112486  see above
  kinetic energy EKIN   =        10.307114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.24 K)
  nose potential ES     =       -10.573840
  nose kinetic   EPS    =         0.035917
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343296 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5767
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.36        796.48

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9202: real time    6.3268


--------------------------------------- Iteration   1334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1444
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5886: real time    1.5890
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7694: real time    1.8279

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1034657E-01  (-0.1140364E-03)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0629710 magnetization 

  free energy =  -0.461122832208E+03  energy without entropy=  -0.460873664016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0608: real time    1.0612
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8141352E-05  (-0.8164310E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0629809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  0.7160

  free energy =  -0.461122840349E+03  energy without entropy=  -0.460873674387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9208: real time    0.9211
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0449: real time    1.0675

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7681956E-07  (-0.1323186E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0629809 magnetization 

  free energy =  -0.461122840426E+03  energy without entropy=  -0.460873672762E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.94575  -628.39648  -627.73336     0.49618    -0.36957     0.83780
  Hartree     5.99000     4.89457     3.06164     0.02584    -0.20783    -0.06897
  E(xc)    -439.68726  -439.58130  -439.54402    -0.01732    -0.02467    -0.00073
  Local      18.96828    23.29359    26.05800    -0.70390     0.12264     0.14438
  n-local   377.05690   377.05690   377.05690     0.00000     0.00000     0.00000
  augment    17.16282    17.16282    17.16282     0.00000     0.00000     0.00000
  Kinetic   624.18490   621.56439   619.29749     0.05047     0.77582     0.04231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.81841     8.08300     7.44798    -0.14873     0.29640     0.95479
  in kB       3.39698     2.53806     2.33866    -0.04670     0.09307     0.29980
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.90 kB
  Total+kin.     5.544       4.713       4.451       0.064      -0.053       0.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12284043 eV

  energy  without entropy=     -460.87367276  energy(sigma->0) =     -460.99825659
 
 d Force = 0.1033812E-01[-0.739E-02, 0.281E-01]  d Energy = 0.1035477E-01-0.166E-04
 d Force = 0.1450486E+00[ 0.106E+00, 0.184E+00]  d Ewald  = 0.1450430E+00 0.566E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.122840  see above
  kinetic energy EKIN   =        10.171126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.01 K)
  nose potential ES     =       -10.435041
  nose kinetic   EPS    =         0.044249
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342507 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5545
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        802.11        796.17

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.0543: real time    6.4386


--------------------------------------- Iteration   1335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5952: real time    1.5955
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7696: real time    1.8085

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9645338E-02  (-0.1062030E-03)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0628547 magnetization 

  free energy =  -0.461132485687E+03  energy without entropy=  -0.460882925144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0609: real time    1.0613
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6475604E-05  (-0.6459377E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0628637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  0.6197

  free energy =  -0.461132492163E+03  energy without entropy=  -0.460882931934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9299: real time    0.9303
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0561: real time    1.0747

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1510944E-07  (-0.1219650E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0628637 magnetization 

  free energy =  -0.461132492178E+03  energy without entropy=  -0.460882931696E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.08015  -628.43280  -627.70376     0.46031    -0.33875     0.90559
  Hartree     5.89686     4.84939     3.07370     0.01728    -0.20275    -0.07870
  E(xc)    -439.67997  -439.57767  -439.53777    -0.01949    -0.02379    -0.00008
  Local      19.20606    23.36294    26.02578    -0.72408     0.13408     0.17914
  n-local   377.04985   377.04985   377.04985     0.00000     0.00000     0.00000
  augment    17.16192    17.16192    17.16192     0.00000     0.00000     0.00000
  Kinetic   624.14839   621.54397   619.30033     0.09789     0.75167     0.02472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.79146     8.04609     7.45855    -0.16808     0.32047     1.03067
  in kB       3.38851     2.52647     2.34198    -0.05278     0.10063     0.32363
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.87 kB
  Total+kin.     5.498       4.681       4.424       0.062      -0.045       0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13249218 eV

  energy  without entropy=     -460.88293170  energy(sigma->0) =     -461.00771194
 
 d Force = 0.9640664E-02[-0.780E-02, 0.271E-01]  d Energy = 0.9651752E-02-0.111E-04
 d Force = 0.1411424E+00[ 0.103E+00, 0.179E+00]  d Ewald  = 0.1411372E+00 0.523E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.132492  see above
  kinetic energy EKIN   =        10.023256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.42 K)
  nose potential ES     =       -10.283528
  nose kinetic   EPS    =         0.051128
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341635 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3750: real time    0.5657
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        802.07        795.59

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0641: real time    6.4372


--------------------------------------- Iteration   1336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5479: real time    1.5482
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7243: real time    1.7629

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9595087E-02  (-0.9877836E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0627321 magnetization 

  free energy =  -0.461142087250E+03  energy without entropy=  -0.460892145348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0594: real time    1.0597
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2658

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6385052E-05  (-0.6379747E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0627428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.6320

  free energy =  -0.461142093635E+03  energy without entropy=  -0.460892153180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8614: real time    0.8617
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9905: real time    1.0087

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4056574E-07  (-0.1179530E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0627428 magnetization 

  free energy =  -0.461142093675E+03  energy without entropy=  -0.460892151640E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.21004  -628.45926  -627.68531     0.42538    -0.31023     0.97686
  Hartree     5.80718     4.80438     3.08527     0.00592    -0.19627    -0.08685
  E(xc)    -439.67347  -439.57479  -439.53299    -0.02153    -0.02275     0.00060
  Local      19.43804    23.42802    25.99856    -0.73257     0.14330     0.20728
  n-local   377.04260   377.04260   377.04260     0.00000     0.00000     0.00000
  augment    17.16099    17.16099    17.16099     0.00000     0.00000     0.00000
  Kinetic   624.09377   621.52806   619.31539     0.14594     0.72237     0.00676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.74758     8.01849     7.47302    -0.17686     0.33643     1.10466
  in kB       3.37473     2.51780     2.34652    -0.05553     0.10564     0.34686
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.83 kB
  Total+kin.     5.445       4.650       4.394       0.062      -0.038       0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14209368 eV

  energy  without entropy=     -460.89215164  energy(sigma->0) =     -461.01712266
 
 d Force = 0.9571142E-02[-0.752E-02, 0.267E-01]  d Energy = 0.9601497E-02-0.304E-04
 d Force = 0.1378928E+00[ 0.100E+00, 0.176E+00]  d Ewald  = 0.1378882E+00 0.466E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.142094  see above
  kinetic energy EKIN   =         9.868392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.61 K)
  nose potential ES     =       -10.122949
  nose kinetic   EPS    =         0.055914
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340736 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3749: real time    0.5635
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        802.66        795.04

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9483: real time    6.3043


--------------------------------------- Iteration   1337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4815: real time    1.4817
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6575: real time    1.6976

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1016402E-01  (-0.8757230E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0626008 magnetization 

  free energy =  -0.461152257654E+03  energy without entropy=  -0.460901952631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1170
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2813

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4880993E-05  (-0.4861345E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0626162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.6624

  free energy =  -0.461152262535E+03  energy without entropy=  -0.460901957536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8518: real time    0.8520
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9725: real time    0.9945

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.7845756E-08  (-0.1011634E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0626162 magnetization 

  free energy =  -0.461152262543E+03  energy without entropy=  -0.460901957396E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.33548  -628.47625  -627.67823     0.39136    -0.28363     1.05097
  Hartree     5.72120     4.75998     3.09552    -0.00818    -0.18837    -0.09329
  E(xc)    -439.66747  -439.57172  -439.52966    -0.02342    -0.02152     0.00126
  Local      19.66372    23.48909    25.97765    -0.72915     0.14980     0.22829
  n-local   377.03814   377.03814   377.03814     0.00000     0.00000     0.00000
  augment    17.16002    17.16002    17.16002     0.00000     0.00000     0.00000
  Kinetic   624.02233   621.51515   619.34183     0.19424     0.68834    -0.01083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.69097     8.00291     7.49377    -0.17515     0.34462     1.17639
  in kB       3.35696     2.51291     2.35304    -0.05500     0.10821     0.36939
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.79 kB
  Total+kin.     5.387       4.622       4.364       0.063      -0.033       0.345


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15226254 eV

  energy  without entropy=     -460.90195740  energy(sigma->0) =     -461.02710997
 
 d Force = 0.1018206E-01[-0.657E-02, 0.269E-01]  d Energy = 0.1016887E-01 0.132E-04
 d Force = 0.1353710E+00[ 0.981E-01, 0.173E+00]  d Ewald  = 0.1353666E+00 0.444E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.152263  see above
  kinetic energy EKIN   =         9.711420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.73 K)
  nose potential ES     =        -9.957123
  nose kinetic   EPS    =         0.058193
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339772 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5721
    FEWALD:  cpu time    0.0232: real time    0.0237

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        802.19        794.92

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9033: real time    6.2825


--------------------------------------- Iteration   1338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1289
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5180: real time    1.5187
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6938: real time    1.7434

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1143673E-01  (-0.7958659E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0624635 magnetization 

  free energy =  -0.461163699261E+03  energy without entropy=  -0.460913054404E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1180
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0599: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4494554E-05  (-0.4494821E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0624788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7124
  0.7124

  free energy =  -0.461163703755E+03  energy without entropy=  -0.460913059297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1136
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8406: real time    0.8409
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9560: real time    0.9837

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1673607E-07  (-0.8695382E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0624788 magnetization 

  free energy =  -0.461163703772E+03  energy without entropy=  -0.460913059323E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3356: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.45666  -628.48426  -627.68265     0.35816    -0.25854     1.12715
  Hartree     5.63870     4.71577     3.10491    -0.02501    -0.17897    -0.09787
  E(xc)    -439.66135  -439.56771  -439.52758    -0.02514    -0.02007     0.00184
  Local      19.88302    23.54742    25.96290    -0.71365     0.15309     0.24175
  n-local   377.03133   377.03133   377.03133     0.00000     0.00000     0.00000
  augment    17.15894    17.15894    17.15894     0.00000     0.00000     0.00000
  Kinetic   623.93529   621.50313   619.37915     0.24240     0.64973    -0.02765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.61778     7.99312     7.51549    -0.16325     0.34525     1.24522
  in kB       3.33398     2.50984     2.35986    -0.05126     0.10841     0.39100
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.75 kB
  Total+kin.     5.325       4.596       4.334       0.065      -0.031       0.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16370377 eV

  energy  without entropy=     -460.91305932  energy(sigma->0) =     -461.03838155
 
 d Force = 0.1144711E-01[-0.499E-02, 0.279E-01]  d Energy = 0.1144123E-01 0.588E-05
 d Force = 0.1336190E+00[ 0.969E-01, 0.170E+00]  d Ewald  = 0.1336152E+00 0.378E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2170


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.163704  see above
  kinetic energy EKIN   =         9.556995
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.93 K)
  nose potential ES     =        -9.789925
  nose kinetic   EPS    =         0.057811
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338824 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6247
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        802.81        795.31

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.8843: real time    6.3509


--------------------------------------- Iteration   1339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1260
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5766: real time    1.5770
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7517: real time    1.7985

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1328401E-01  (-0.8060579E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0623136 magnetization 

  free energy =  -0.461176987766E+03  energy without entropy=  -0.460926032347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1227
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2779

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5576653E-05  (-0.5540580E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0623292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5696
  0.5696

  free energy =  -0.461176993342E+03  energy without entropy=  -0.460926039252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    0.8599: real time    0.8601
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9910: real time    1.0093

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4539288E-08  (-0.1143248E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0623292 magnetization 

  free energy =  -0.461176993347E+03  energy without entropy=  -0.460926038438E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.57391  -628.48378  -627.69852     0.32564    -0.23456     1.20457
  Hartree     5.55989     4.67202     3.11301    -0.04449    -0.16803    -0.10065
  E(xc)    -439.65437  -439.56240  -439.52630    -0.02666    -0.01848     0.00228
  Local      20.09553    23.60352    25.95500    -0.68622     0.15274     0.24756
  n-local   377.02029   377.02029   377.02029     0.00000     0.00000     0.00000
  augment    17.15775    17.15775    17.15775     0.00000     0.00000     0.00000
  Kinetic   623.83464   621.49017   619.42642     0.29007     0.60698    -0.04297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.52833     7.98608     7.53617    -0.14166     0.33865     1.31079
  in kB       3.30589     2.50763     2.36635    -0.04448     0.10634     0.41159
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.71 kB
  Total+kin.     5.259       4.573       4.304       0.068      -0.030       0.382


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17699335 eV

  energy  without entropy=     -460.92603844  energy(sigma->0) =     -461.05151589
 
 d Force = 0.1327115E-01[-0.291E-02, 0.294E-01]  d Energy = 0.1328957E-01-0.184E-04
 d Force = 0.1326265E+00[ 0.964E-01, 0.169E+00]  d Ewald  = 0.1326232E+00 0.335E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.176993  see above
  kinetic energy EKIN   =         9.409353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.34 K)
  nose potential ES     =        -9.625165
  nose kinetic   EPS    =         0.054871
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337934 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5759
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        802.70        796.52

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.9851: real time    6.3855


--------------------------------------- Iteration   1340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.5379: real time    1.5384
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7131: real time    1.7536

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1559681E-01  (-0.9922861E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0621567 magnetization 

  free energy =  -0.461192590148E+03  energy without entropy=  -0.460941358294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1101
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0703: real time    1.0708
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6386482E-05  (-0.6386517E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0621752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  0.6849

  free energy =  -0.461192596534E+03  energy without entropy=  -0.460941364263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1204
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9416: real time    0.9419
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0719: real time    1.0914

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5197990E-07  (-0.1116362E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0621752 magnetization 

  free energy =  -0.461192596586E+03  energy without entropy=  -0.460941364371E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.68760  -628.47534  -627.72560     0.29364    -0.21133     1.28235
  Hartree     5.48456     4.62836     3.12010    -0.06644    -0.15547    -0.10160
  E(xc)    -439.64589  -439.55588  -439.52522    -0.02798    -0.01682     0.00255
  Local      20.30122    23.65867    25.95380    -0.64721     0.14832     0.24572
  n-local   377.00655   377.00655   377.00655     0.00000     0.00000     0.00000
  augment    17.15650    17.15650    17.15650     0.00000     0.00000     0.00000
  Kinetic   623.72224   621.47407   619.48317     0.33688     0.56028    -0.05647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42608     7.98144     7.55780    -0.11110     0.32498     1.37254
  in kB       3.27378     2.50617     2.37315    -0.03489     0.10204     0.43098
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.67 kB
  Total+kin.     5.192       4.553       4.275       0.073      -0.031       0.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19259659 eV

  energy  without entropy=     -460.94136437  energy(sigma->0) =     -461.06698048
 
 d Force = 0.1560539E-01[-0.280E-03, 0.315E-01]  d Energy = 0.1560324E-01 0.215E-05
 d Force = 0.1323335E+00[ 0.966E-01, 0.168E+00]  d Ewald  = 0.1323305E+00 0.301E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0175

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.192597  see above
  kinetic energy EKIN   =         9.272288
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.09 K)
  nose potential ES     =        -9.466485
  nose kinetic   EPS    =         0.049715
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337078 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.6134
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        803.44        796.68

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0347: real time    6.4648


--------------------------------------- Iteration   1341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1206
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5828: real time    1.5832
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7579: real time    1.7983

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1850391E-01  (-0.1026607E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0619955 magnetization 

  free energy =  -0.461211100443E+03  energy without entropy=  -0.460959627475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0731
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2842

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7779962E-05  (-0.7772562E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6173
  0.6173

  free energy =  -0.461211108223E+03  energy without entropy=  -0.460959636751E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1171
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8975: real time    0.8976
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0268: real time    1.0437

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4228195E-07  (-0.1328861E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620037 magnetization 

  free energy =  -0.461211108266E+03  energy without entropy=  -0.460959635968E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79817  -628.45950  -627.76353     0.26197    -0.18854     1.35958
  Hartree     5.41265     4.58503     3.12608    -0.09070    -0.14125    -0.10065
  E(xc)    -439.63551  -439.54859  -439.52370    -0.02913    -0.01517     0.00267
  Local      20.50004    23.71339    25.95941    -0.59715     0.13945     0.23619
  n-local   376.99509   376.99509   376.99509     0.00000     0.00000     0.00000
  augment    17.15509    17.15509    17.15509     0.00000     0.00000     0.00000
  Kinetic   623.60014   621.45296   619.54814     0.38252     0.51017    -0.06770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31784     7.98198     7.58509    -0.07248     0.30467     1.43009
  in kB       3.23980     2.50634     2.38171    -0.02276     0.09567     0.44905
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.64 kB
  Total+kin.     5.126       4.537       4.250       0.078      -0.033       0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21110827 eV

  energy  without entropy=     -460.95963597  energy(sigma->0) =     -461.08537212
 
 d Force = 0.1848963E-01[ 0.290E-02, 0.341E-01]  d Energy = 0.1851168E-01-0.220E-04
 d Force = 0.1326645E+00[ 0.973E-01, 0.168E+00]  d Ewald  = 0.1326622E+00 0.229E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.211108  see above
  kinetic energy EKIN   =         9.149185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.26 K)
  nose potential ES     =        -9.317269
  nose kinetic   EPS    =         0.042867
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336325 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5835
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        804.49        796.25

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0243: real time    6.4314


--------------------------------------- Iteration   1342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5282: real time    1.5286
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7037: real time    1.7432

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2179476E-01  (-0.7953934E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0618010 magnetization 

  free energy =  -0.461232902981E+03  energy without entropy=  -0.460981230117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0273
     EDDAV:  cpu time    1.0482: real time    1.0484
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2427: real time    1.2615

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5944417E-05  (-0.5933619E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0618120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957

  free energy =  -0.461232908925E+03  energy without entropy=  -0.460981234405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9987: real time    0.9990
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1189: real time    1.1443

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4219555E-07  (-0.1218996E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0618120 magnetization 

  free energy =  -0.461232908968E+03  energy without entropy=  -0.460981235472E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.90611  -628.43684  -627.81176     0.23039    -0.16591     1.43532
  Hartree     5.34410     4.54166     3.13109    -0.11708    -0.12540    -0.09793
  E(xc)    -439.62309  -439.54096  -439.52112    -0.03012    -0.01352     0.00270
  Local      20.69201    23.76874    25.97167    -0.53674     0.12589     0.21934
  n-local   376.97298   376.97298   376.97298     0.00000     0.00000     0.00000
  augment    17.15350    17.15350    17.15350     0.00000     0.00000     0.00000
  Kinetic   623.47023   621.42478   619.62062     0.42670     0.45692    -0.07643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19213     7.97237     7.60549    -0.02685     0.27797     1.48299
  in kB       3.20032     2.50332     2.38812    -0.00843     0.08728     0.46566
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.60 kB
  Total+kin.     5.058       4.521       4.226       0.084      -0.037       0.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23290897 eV

  energy  without entropy=     -460.98123547  energy(sigma->0) =     -461.10707222
 
 d Force = 0.2179870E-01[ 0.639E-02, 0.372E-01]  d Energy = 0.2180070E-01-0.200E-05
 d Force = 0.1335054E+00[ 0.985E-01, 0.168E+00]  d Ewald  = 0.1335035E+00 0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.232909  see above
  kinetic energy EKIN   =         9.042835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.96 K)
  nose potential ES     =        -9.180555
  nose kinetic   EPS    =         0.034978
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335651 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5596
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        804.57        796.21

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
     LOOP+:  cpu time    6.0615: real time    6.4260


--------------------------------------- Iteration   1343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1189
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5760: real time    1.5763
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7522: real time    1.7912

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2535875E-01  (-0.7934658E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0615944 magnetization 

  free energy =  -0.461258267671E+03  energy without entropy=  -0.461006433097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0615: real time    1.0620
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4959929E-05  (-0.4938382E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0616035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  0.7365

  free energy =  -0.461258272631E+03  energy without entropy=  -0.461006437744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2195: real time    0.2472
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8817: real time    0.8823
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1296: real time    1.1575

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1359467E-07  (-0.9476683E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0616035 magnetization 

  free energy =  -0.461258272645E+03  energy without entropy=  -0.461006437371E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01188  -628.40793  -627.86959     0.19869    -0.14324     1.50861
  Hartree     5.27864     4.49865     3.13511    -0.14532    -0.10771    -0.09357
  E(xc)    -439.60880  -439.53321  -439.51699    -0.03098    -0.01187     0.00265
  Local      20.87739    23.82482    25.99052    -0.46700     0.10703     0.19558
  n-local   376.94712   376.94712   376.94712     0.00000     0.00000     0.00000
  augment    17.15177    17.15177    17.15177     0.00000     0.00000     0.00000
  Kinetic   623.33448   621.38850   619.69934     0.46927     0.40113    -0.08218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05724     7.95823     7.62579     0.02466     0.24533     1.53110
  in kB       3.15797     2.49888     2.39449     0.00774     0.07703     0.48076
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.57 kB
  Total+kin.     4.991       4.508       4.204       0.091      -0.042       0.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25827264 eV

  energy  without entropy=     -461.00643737  energy(sigma->0) =     -461.13235501
 
 d Force = 0.2534920E-01[ 0.101E-01, 0.406E-01]  d Energy = 0.2536368E-01-0.145E-04
 d Force = 0.1347017E+00[ 0.100E+00, 0.169E+00]  d Ewald  = 0.1347002E+00 0.154E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.258273  see above
  kinetic energy EKIN   =         8.955393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.24 K)
  nose potential ES     =        -9.058969
  nose kinetic   EPS    =         0.026748
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335101 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5452
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        804.14        795.94

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1219: real time    6.4782


--------------------------------------- Iteration   1344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1918: real time    1.1920
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3673: real time    1.4067

 eigenvalue-minimisations  :   628
 total energy-change (2. order) :-0.2910228E-01  (-0.9101051E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0613746 magnetization 

  free energy =  -0.461287374914E+03  energy without entropy=  -0.461035415774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0711: real time    1.0714
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2266657E-05  (-0.2250775E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0613812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104

  free energy =  -0.461287377180E+03  energy without entropy=  -0.461035417449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8348: real time    0.8350
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9609: real time    0.9753

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1823037E-07  (-0.5150008E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0613812 magnetization 

  free energy =  -0.461287377162E+03  energy without entropy=  -0.461035418177E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.11595  -628.37337  -627.93618     0.16662    -0.12042     1.57853
  Hartree     5.21619     4.45568     3.13823    -0.17510    -0.08826    -0.08763
  E(xc)    -439.59299  -439.52513  -439.51101    -0.03170    -0.01020     0.00254
  Local      21.05641    23.88241    26.01549    -0.38909     0.08273     0.16542
  n-local   376.91907   376.91907   376.91907     0.00000     0.00000     0.00000
  augment    17.14994    17.14994    17.14994     0.00000     0.00000     0.00000
  Kinetic   623.19473   621.34262   619.78356     0.50997     0.34324    -0.08488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91592     7.93974     7.64762     0.08071     0.20708     1.57398
  in kB       3.11359     2.49307     2.40135     0.02534     0.06502     0.49423
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.54 kB
  Total+kin.     4.927       4.497       4.187       0.097      -0.049       0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28737716 eV

  energy  without entropy=     -461.03541818  energy(sigma->0) =     -461.16139767
 
 d Force = 0.2909302E-01[ 0.140E-01, 0.442E-01]  d Energy = 0.2910452E-01-0.115E-04
 d Force = 0.1360967E+00[ 0.102E+00, 0.171E+00]  d Ewald  = 0.1360959E+00 0.768E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.287377  see above
  kinetic energy EKIN   =         8.888515
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.16 K)
  nose potential ES     =        -8.954668
  nose kinetic   EPS    =         0.018856
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334675 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5519
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        804.26        795.43

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.5780: real time    5.9085


--------------------------------------- Iteration   1345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1500: real time    1.1502
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.3254: real time    1.3670

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.3291007E-01  (-0.9889225E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611433 magnetization 

  free energy =  -0.461320287255E+03  energy without entropy=  -0.461068237951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0727: real time    1.0730
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1965999E-05  (-0.1949620E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024

  free energy =  -0.461320289221E+03  energy without entropy=  -0.461068240763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1119
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.7842: real time    0.7844
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9082: real time    0.9248

 eigenvalue-minimisations  :   344
 total energy-change (2. order) : 0.2000934E-07  (-0.4624865E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611472 magnetization 

  free energy =  -0.461320289201E+03  energy without entropy=  -0.461068240451E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.21876  -628.33373  -628.01051     0.13395    -0.09739     1.64414
  Hartree     5.15656     4.41302     3.14094    -0.20613    -0.06694    -0.08026
  E(xc)    -439.57613  -439.51612  -439.50308    -0.03226    -0.00852     0.00233
  Local      21.22936    23.94139    26.04579    -0.30430     0.05249     0.12951
  n-local   376.88168   376.88168   376.88168     0.00000     0.00000     0.00000
  augment    17.14805    17.14805    17.14805     0.00000     0.00000     0.00000
  Kinetic   623.05302   621.28659   619.87194     0.54875     0.28397    -0.08432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76229     7.90938     7.66332     0.14001     0.16362     1.61140
  in kB       3.06535     2.48354     2.40628     0.04396     0.05138     0.50598
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.51 kB
  Total+kin.     4.863       4.488       4.171       0.104      -0.057       0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32028920 eV

  energy  without entropy=     -461.06824045  energy(sigma->0) =     -461.19426483
 
 d Force = 0.3291351E-01[ 0.178E-01, 0.480E-01]  d Energy = 0.3291204E-01 0.147E-05
 d Force = 0.1375018E+00[ 0.103E+00, 0.172E+00]  d Ewald  = 0.1375020E+00-0.148E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1941


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.320289  see above
  kinetic energy EKIN   =         8.843321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.76 K)
  nose potential ES     =        -8.869303
  nose kinetic   EPS    =         0.011900
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334371 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5534
    FEWALD:  cpu time    0.0238: real time    0.0257

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        804.73        795.94

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.4793: real time    5.8273


--------------------------------------- Iteration   1346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0866: real time    1.0868
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2994

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.3670372E-01  (-0.7887199E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609021 magnetization 

  free energy =  -0.461356992943E+03  energy without entropy=  -0.461104881618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0833: real time    1.0840
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2716: real time    1.2931

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2304426E-05  (-0.2304074E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  0.7046

  free energy =  -0.461356995247E+03  energy without entropy=  -0.461104883229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1138
    SETDIJ:  cpu time    0.0265: real time    0.0274
     EDDAV:  cpu time    0.8236: real time    0.8239
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9494: real time    0.9663

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.6357368E-08  (-0.5149459E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609017 magnetization 

  free energy =  -0.461356995241E+03  energy without entropy=  -0.461104884219E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3353: real time    0.3357
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.32070  -628.28960  -628.09142     0.10043    -0.07419     1.70455
  Hartree     5.09985     4.37052     3.14308    -0.23808    -0.04383    -0.07160
  E(xc)    -439.55862  -439.50545  -439.49322    -0.03264    -0.00681     0.00199
  Local      21.39629    24.00195    26.08115    -0.21400     0.01621     0.08856
  n-local   376.84728   376.84728   376.84728     0.00000     0.00000     0.00000
  augment    17.14610    17.14610    17.14610     0.00000     0.00000     0.00000
  Kinetic   622.91084   621.21988   619.96349     0.58545     0.22373    -0.08057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60955     7.87920     7.68497     0.20116     0.11512     1.64293
  in kB       3.01739     2.47406     2.41308     0.06316     0.03615     0.51588
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.48 kB
  Total+kin.     4.805       4.483       4.162       0.110      -0.066       0.475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35699524 eV

  energy  without entropy=     -461.10488422  energy(sigma->0) =     -461.23093973
 
 d Force = 0.3669914E-01[ 0.217E-01, 0.517E-01]  d Energy = 0.3670604E-01-0.690E-05
 d Force = 0.1387214E+00[ 0.104E+00, 0.173E+00]  d Ewald  = 0.1387218E+00-0.389E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.356995  see above
  kinetic energy EKIN   =         8.820425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.05 K)
  nose potential ES     =        -8.803990
  nose kinetic   EPS    =         0.006343
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334218 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5415
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        805.16        796.45

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.4591: real time    5.7985


--------------------------------------- Iteration   1347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5000: real time    1.5002
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6764: real time    1.7130

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4041910E-01  (-0.7237916E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606462 magnetization 

  free energy =  -0.461397414349E+03  energy without entropy=  -0.461145258915E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1140
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0726: real time    1.0727
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4086910E-05  (-0.4066171E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  0.6827

  free energy =  -0.461397418436E+03  energy without entropy=  -0.461145263174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1829: real time    0.1962
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8631: real time    0.8632
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0742: real time    1.0884

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1071976E-07  (-0.8785230E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606414 magnetization 

  free energy =  -0.461397418447E+03  energy without entropy=  -0.461145263565E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.42210  -628.24154  -628.17763     0.06583    -0.05093     1.75890
  Hartree     5.04573     4.32835     3.14545    -0.27060    -0.01888    -0.06186
  E(xc)    -439.54079  -439.49254  -439.48150    -0.03290    -0.00508     0.00151
  Local      21.55767    24.06393    26.12014    -0.11974    -0.02644     0.04343
  n-local   376.80588   376.80588   376.80588     0.00000     0.00000     0.00000
  augment    17.14404    17.14404    17.14404     0.00000     0.00000     0.00000
  Kinetic   622.76975   621.14258   620.05687     0.61998     0.16336    -0.07353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44869     7.83920     7.70176     0.26257     0.06203     1.66846
  in kB       2.96688     2.46150     2.41835     0.08245     0.01948     0.52389
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.46 kB
  Total+kin.     4.749       4.480       4.156       0.115      -0.076       0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39741845 eV

  energy  without entropy=     -461.14526357  energy(sigma->0) =     -461.27134101
 
 d Force = 0.4041777E-01[ 0.254E-01, 0.554E-01]  d Energy = 0.4042321E-01-0.543E-05
 d Force = 0.1395584E+00[ 0.105E+00, 0.174E+00]  d Ewald  = 0.1395598E+00-0.142E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.397418  see above
  kinetic energy EKIN   =         8.820026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.03 K)
  nose potential ES     =        -8.759295
  nose kinetic   EPS    =         0.002478
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334209 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5457
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6406.29 KBytes
  max/ min on nodes  :        805.08        796.52

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    5.9949: real time    6.3365


--------------------------------------- Iteration   1348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4862: real time    1.4864
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6620: real time    1.6980

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.4396754E-01  (-0.6736930E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0603698 magnetization 

  free energy =  -0.461441385972E+03  energy without entropy=  -0.461189193130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0636: real time    1.0665
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2556: real time    1.2776

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3912533E-05  (-0.3913090E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0603617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  0.6862

  free energy =  -0.461441389885E+03  energy without entropy=  -0.461189196565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1928: real time    0.2172
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8357: real time    0.8362
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0567: real time    1.0841

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.2502384E-07  (-0.7493536E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0603617 magnetization 

  free energy =  -0.461441389910E+03  energy without entropy=  -0.461189197704E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.52324  -628.19013  -628.26770     0.02993    -0.02781     1.80638
  Hartree     4.99432     4.28655     3.14780    -0.30333     0.00784    -0.05115
  E(xc)    -439.52291  -439.47723  -439.46810    -0.03310    -0.00335     0.00091
  Local      21.71351    24.12720    26.16232    -0.02309    -0.07555    -0.00504
  n-local   376.76439   376.76439   376.76439     0.00000     0.00000     0.00000
  augment    17.14182    17.14182    17.14182     0.00000     0.00000     0.00000
  Kinetic   622.63094   621.05476   620.15100     0.65230     0.10336    -0.06347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28733     7.79586     7.72003     0.32270     0.00448     1.68762
  in kB       2.91622     2.44790     2.42409     0.10133     0.00141     0.52991
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.44 kB
  Total+kin.     4.698       4.481       4.154       0.119      -0.086       0.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44138991 eV

  energy  without entropy=     -461.18919770  energy(sigma->0) =     -461.31529381
 
 d Force = 0.4396063E-01[ 0.289E-01, 0.590E-01]  d Energy = 0.4397146E-01-0.108E-04
 d Force = 0.1398032E+00[ 0.105E+00, 0.174E+00]  d Ewald  = 0.1398056E+00-0.234E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.441390  see above
  kinetic energy EKIN   =         8.841854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.71 K)
  nose potential ES     =        -8.735226
  nose kinetic   EPS    =         0.000412
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334349 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5654
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6407.23 KBytes
  max/ min on nodes  :        804.02        797.03

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.9619: real time    6.3546


--------------------------------------- Iteration   1349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4969: real time    1.4976
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6725: real time    1.7167

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4719705E-01  (-0.6707407E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0600707 magnetization 

  free energy =  -0.461488586936E+03  energy without entropy=  -0.461236350270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4950673E-05  (-0.4920526E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0600623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6083
  0.6083

  free energy =  -0.461488591887E+03  energy without entropy=  -0.461236355855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8791: real time    0.8793
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9925: real time    1.0193

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1398939E-07  (-0.9856160E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0600623 magnetization 

  free energy =  -0.461488591901E+03  energy without entropy=  -0.461236356202E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.62430  -628.13593  -628.36010    -0.00748    -0.00513     1.84623
  Hartree     4.94531     4.24518     3.15119    -0.33589     0.03638    -0.03972
  E(xc)    -439.50517  -439.45986  -439.45328    -0.03327    -0.00171     0.00017
  Local      21.86415    24.19159    26.20570     0.07417    -0.13143    -0.05585
  n-local   376.71629   376.71629   376.71629     0.00000     0.00000     0.00000
  augment    17.13945    17.13945    17.13945     0.00000     0.00000     0.00000
  Kinetic   622.49582   620.95721   620.24463     0.68241     0.04460    -0.05053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12006     7.74242     7.73239     0.37995    -0.05730     1.70030
  in kB       2.86369     2.43112     2.42797     0.11930    -0.01799     0.53389
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.43 kB
  Total+kin.     4.649       4.484       4.156       0.121      -0.098       0.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48859190 eV

  energy  without entropy=     -461.23635620  energy(sigma->0) =     -461.36247405
 
 d Force = 0.4718534E-01[ 0.320E-01, 0.624E-01]  d Energy = 0.4720199E-01-0.166E-04
 d Force = 0.1392409E+00[ 0.105E+00, 0.174E+00]  d Ewald  = 0.1392441E+00-0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.488592  see above
  kinetic energy EKIN   =         8.885136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.06 K)
  nose potential ES     =        -8.731246
  nose kinetic   EPS    =         0.000064
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334637 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5814
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6407.30 KBytes
  max/ min on nodes  :        803.79        797.46

    ORTHCH:  cpu time    0.1026: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    5.9094: real time    6.3111


--------------------------------------- Iteration   1350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5483: real time    1.5488
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7234: real time    1.7677

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4996578E-01  (-0.7569968E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0597598 magnetization 

  free energy =  -0.461538557671E+03  energy without entropy=  -0.461286257113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2539: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9447839E-05  (-0.9444090E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0597488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.461538567119E+03  energy without entropy=  -0.461286266139E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9543: real time    0.9546
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0836: real time    1.1000

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9573159E-07  (-0.1442437E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0597488 magnetization 

  free energy =  -0.461538567215E+03  energy without entropy=  -0.461286267303E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.3072
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.72536  -628.07949  -628.45315    -0.04657     0.01677     1.87776
  Hartree     4.89904     4.20451     3.15520    -0.36780     0.06671    -0.02768
  E(xc)    -439.48768  -439.44126  -439.43742    -0.03342    -0.00025    -0.00067
  Local      22.00921    24.25670    26.24978     0.17019    -0.19414    -0.10810
  n-local   376.66279   376.66279   376.66279     0.00000     0.00000     0.00000
  augment    17.13696    17.13696    17.13696     0.00000     0.00000     0.00000
  Kinetic   622.36560   620.85061   620.33673     0.71034    -0.01245    -0.03511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94907     7.67932     7.73939     0.43274    -0.12336     1.70621
  in kB       2.81000     2.41130     2.43017     0.13588    -0.03874     0.53575
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.42 kB
  Total+kin.     4.604       4.487       4.160       0.122      -0.110       0.492


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53856721 eV

  energy  without entropy=     -461.28626730  energy(sigma->0) =     -461.41241726
 
 d Force = 0.4996002E-01[ 0.346E-01, 0.653E-01]  d Energy = 0.4997531E-01-0.153E-04
 d Force = 0.1376651E+00[ 0.103E+00, 0.173E+00]  d Ewald  = 0.1376695E+00-0.438E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.538567  see above
  kinetic energy EKIN   =         8.948612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.03 K)
  nose potential ES     =        -8.746285
  nose kinetic   EPS    =         0.001184
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335055 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6033
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6406.84 KBytes
  max/ min on nodes  :        803.32        797.93

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0466: real time    6.4969


--------------------------------------- Iteration   1351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5732: real time    1.5734
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7491: real time    1.7884

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5215733E-01  (-0.9579545E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0594377 magnetization 

  free energy =  -0.461590724451E+03  energy without entropy=  -0.461338323297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0614: real time    1.0617
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2729

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1494719E-04  (-0.1491684E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0594262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.461590739399E+03  energy without entropy=  -0.461338338753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1210
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0136: real time    1.0139
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1437: real time    1.1634

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1470321E-06  (-0.2235307E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0594262 magnetization 

  free energy =  -0.461590739546E+03  energy without entropy=  -0.461338339465E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.82642  -628.02139  -628.54508    -0.08751     0.03748     1.90036
  Hartree     4.85522     4.16449     3.16135    -0.39867     0.09876    -0.01532
  E(xc)    -439.47049  -439.42252  -439.42097    -0.03359     0.00096    -0.00160
  Local      22.14885    24.32246    26.29180     0.26317    -0.26379    -0.16068
  n-local   376.60563   376.60563   376.60563     0.00000     0.00000     0.00000
  augment    17.13441    17.13441    17.13441     0.00000     0.00000     0.00000
  Kinetic   622.24145   620.73654   620.42628     0.73613    -0.06688    -0.01752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77716     7.60814     7.74192     0.47954    -0.19347     1.70523
  in kB       2.75602     2.38895     2.43096     0.15057    -0.06075     0.53544
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.41 kB
  Total+kin.     4.562       4.492       4.167       0.121      -0.123       0.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59073955 eV

  energy  without entropy=     -461.33833947  energy(sigma->0) =     -461.46453951
 
 d Force = 0.5214963E-01[ 0.366E-01, 0.677E-01]  d Energy = 0.5217233E-01-0.227E-04
 d Force = 0.1348749E+00[ 0.995E-01, 0.170E+00]  d Ewald  = 0.1348802E+00-0.532E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.590740  see above
  kinetic energy EKIN   =         9.030525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.57 K)
  nose potential ES     =        -8.778776
  nose kinetic   EPS    =         0.003390
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335601 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3755: real time    0.5333
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6406.76 KBytes
  max/ min on nodes  :        803.32        798.05

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1326: real time    6.4847


--------------------------------------- Iteration   1352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5321: real time    1.5324
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7081: real time    1.7482

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.5366263E-01  (-0.7032686E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0591168 magnetization 

  free energy =  -0.461644402033E+03  energy without entropy=  -0.461391851027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1151
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0581: real time    1.0584
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5570275E-05  (-0.5560453E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0591031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7073
  0.7073

  free energy =  -0.461644407604E+03  energy without entropy=  -0.461391856744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8923: real time    0.8925
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0201: real time    1.0360

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5249012E-07  (-0.9795195E-07)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0591031 magnetization 

  free energy =  -0.461644407656E+03  energy without entropy=  -0.461391857721E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0678
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.92735  -627.96218  -628.63406    -0.13041     0.05651     1.91347
  Hartree     4.81441     4.12538     3.16904    -0.42813     0.13242    -0.00280
  E(xc)    -439.45349  -439.40471  -439.40444    -0.03380     0.00194    -0.00256
  Local      22.28212    24.38850    26.33120     0.35131    -0.34014    -0.21251
  n-local   376.54704   376.54704   376.54704     0.00000     0.00000     0.00000
  augment    17.13186    17.13186    17.13186     0.00000     0.00000     0.00000
  Kinetic   622.12471   620.61625   620.51214     0.75986    -0.11821     0.00159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60781     7.53063     7.74129     0.51884    -0.26748     1.69720
  in kB       2.70285     2.36461     2.43076     0.16291    -0.08399     0.53292
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.40 kB
  Total+kin.     4.525       4.499       4.177       0.117      -0.136       0.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64440766 eV

  energy  without entropy=     -461.39185772  energy(sigma->0) =     -461.51813269
 
 d Force = 0.5364479E-01[ 0.378E-01, 0.694E-01]  d Energy = 0.5366811E-01-0.233E-04
 d Force = 0.1306910E+00[ 0.948E-01, 0.167E+00]  d Ewald  = 0.1306969E+00-0.596E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2214


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.644408  see above
  kinetic energy EKIN   =         9.128640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.62 K)
  nose potential ES     =        -8.826699
  nose kinetic   EPS    =         0.006213
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336254 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3747: real time    0.5708
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6407.62 KBytes
  max/ min on nodes  :        803.87        798.20

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9644: real time    6.3572


--------------------------------------- Iteration   1353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5691: real time    1.5695
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7455: real time    1.7860

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5441481E-01  (-0.7439900E-04)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0587979 magnetization 

  free energy =  -0.461698822414E+03  energy without entropy=  -0.461446056393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0588: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2553: real time    1.2747

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7831354E-05  (-0.7792138E-05)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0587838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095

  free energy =  -0.461698830245E+03  energy without entropy=  -0.461446064511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1069
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9094: real time    0.9096
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0207: real time    1.0445

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4116282E-07  (-0.1329634E-06)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0587838 magnetization 

  free energy =  -0.461698830286E+03  energy without entropy=  -0.461446065169E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.02795  -627.90241  -628.71818    -0.17535     0.07337     1.91668
  Hartree     4.77619     4.08712     3.18019    -0.45580     0.16758     0.00964
  E(xc)    -439.43643  -439.38870  -439.38830    -0.03406     0.00274    -0.00352
  Local      22.40928    24.45452    26.36466     0.43277    -0.42316    -0.26250
  n-local   376.48965   376.48965   376.48965     0.00000     0.00000     0.00000
  augment    17.12933    17.12933    17.12933     0.00000     0.00000     0.00000
  Kinetic   622.01592   620.49200   620.59342     0.78169    -0.16548     0.02186
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.44450     7.45001     7.73929     0.54925    -0.34496     1.68216
  in kB       2.65157     2.33930     2.43013     0.17246    -0.10832     0.52820
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.40 kB
  Total+kin.     4.493       4.507       4.190       0.110      -0.150       0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69883029 eV

  energy  without entropy=     -461.44606517  energy(sigma->0) =     -461.57244773
 
 d Force = 0.5438739E-01[ 0.383E-01, 0.705E-01]  d Energy = 0.5442263E-01-0.352E-04
 d Force = 0.1249505E+00[ 0.886E-01, 0.161E+00]  d Ewald  = 0.1249574E+00-0.693E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.698830  see above
  kinetic energy EKIN   =         9.240303
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.09 K)
  nose potential ES     =        -8.887630
  nose kinetic   EPS    =         0.009153
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337004 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3746: real time    0.5917
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6407.15 KBytes
  max/ min on nodes  :        803.98        797.42

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0085: real time    6.4186


--------------------------------------- Iteration   1354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5712: real time    1.5717
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7887

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5436740E-01  (-0.7324859E-04)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0584971 magnetization 

  free energy =  -0.461753197647E+03  energy without entropy=  -0.461500135440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0568: real time    1.0571
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8029813E-05  (-0.8035017E-05)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0584737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363

  free energy =  -0.461753205677E+03  energy without entropy=  -0.461500142809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1304
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9400: real time    0.9404
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0713: real time    1.1004

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7969902E-07  (-0.1227859E-06)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0584737 magnetization 

  free energy =  -0.461753205757E+03  energy without entropy=  -0.461500144036E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2270: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.12791  -627.84264  -628.79552    -0.22237     0.08752     1.90963
  Hartree     4.74109     4.05011     3.19381    -0.48112     0.20422     0.02193
  E(xc)    -439.41909  -439.37486  -439.37290    -0.03435     0.00342    -0.00446
  Local      22.52938    24.51986    26.39183     0.50557    -0.51271    -0.30977
  n-local   376.42879   376.42879   376.42879     0.00000     0.00000     0.00000
  augment    17.12689    17.12689    17.12689     0.00000     0.00000     0.00000
  Kinetic   621.91607   620.36539   620.66906     0.80162    -0.20831     0.04264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.28374     7.36205     7.73047     0.56936    -0.42587     1.65997
  in kB       2.60109     2.31168     2.42736     0.17878    -0.13372     0.52123
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.39 kB
  Total+kin.     4.464       4.515       4.203       0.101      -0.164       0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75320576 eV

  energy  without entropy=     -461.50014404  energy(sigma->0) =     -461.62667490
 
 d Force = 0.5439199E-01[ 0.381E-01, 0.707E-01]  d Energy = 0.5437547E-01 0.165E-04
 d Force = 0.1175320E+00[ 0.806E-01, 0.154E+00]  d Ewald  = 0.1175399E+00-0.794E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.753206  see above
  kinetic energy EKIN   =         9.362511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.89 K)
  nose potential ES     =        -8.958814
  nose kinetic   EPS    =         0.011739
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337771 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6040
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6406.21 KBytes
  max/ min on nodes  :        803.67        797.42

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0548: real time    6.4828


--------------------------------------- Iteration   1355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1206
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5710: real time    1.5713
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7474: real time    1.7872

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5352583E-01  (-0.7261220E-04)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0581927 magnetization 

  free energy =  -0.461806731511E+03  energy without entropy=  -0.461553278146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0366: real time    1.0368
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2271: real time    1.2459

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6771468E-05  (-0.6722332E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0581694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.6352

  free energy =  -0.461806738283E+03  energy without entropy=  -0.461553285635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1085
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9513: real time    0.9516
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0658: real time    1.0881

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2336901E-07  (-0.1221747E-06)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0581694 magnetization 

  free energy =  -0.461806738306E+03  energy without entropy=  -0.461553286396E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.22683  -627.78343  -628.86417    -0.27145     0.09843     1.89212
  Hartree     4.70883     4.01406     3.21216    -0.50381     0.24208     0.03379
  E(xc)    -439.40134  -439.36312  -439.35841    -0.03460     0.00398    -0.00536
  Local      22.64240    24.58439    26.40886     0.56807    -0.60839    -0.35327
  n-local   376.36713   376.36713   376.36713     0.00000     0.00000     0.00000
  augment    17.12452    17.12452    17.12452     0.00000     0.00000     0.00000
  Kinetic   621.82533   620.23943   620.73799     0.81979    -0.24586     0.06341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12854     7.27148     7.71659     0.57801    -0.50975     1.63070
  in kB       2.55236     2.28324     2.42301     0.18149    -0.16006     0.51204
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.39 kB
  Total+kin.     4.439       4.523       4.218       0.089      -0.178       0.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80673831 eV

  energy  without entropy=     -461.55328640  energy(sigma->0) =     -461.68001235
 
 d Force = 0.5352630E-01[ 0.368E-01, 0.702E-01]  d Energy = 0.5353255E-01-0.625E-05
 d Force = 0.1083381E+00[ 0.708E-01, 0.146E+00]  d Ewald  = 0.1083467E+00-0.853E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.806738  see above
  kinetic energy EKIN   =         9.491791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.90 K)
  nose potential ES     =        -9.037235
  nose kinetic   EPS    =         0.013578
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338604 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5816
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6405.51 KBytes
  max/ min on nodes  :        803.40        797.85

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0396: real time    6.4276


--------------------------------------- Iteration   1356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4965: real time    1.4968
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6719: real time    1.7116

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.5176237E-01  (-0.6896498E-04)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0579006 magnetization 

  free energy =  -0.461858500654E+03  energy without entropy=  -0.461604554339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1050: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0593: real time    1.0596
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5348210E-05  (-0.5325206E-05)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0578821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6395
  0.6395

  free energy =  -0.461858506003E+03  energy without entropy=  -0.461604560532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1117
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8885: real time    0.8888
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0144: real time    1.0296

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5844549E-07  (-0.9591454E-07)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0578821 magnetization 

  free energy =  -0.461858506061E+03  energy without entropy=  -0.461604561369E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2958: real time    0.2959
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.32418  -627.72534  -628.92223    -0.32254     0.10561     1.86408
  Hartree     4.68018     3.97948     3.23438    -0.52344     0.28105     0.04515
  E(xc)    -439.38341  -439.35302  -439.34486    -0.03480     0.00439    -0.00618
  Local      22.74705    24.64723    26.41513     0.61853    -0.70960    -0.39207
  n-local   376.30702   376.30702   376.30702     0.00000     0.00000     0.00000
  augment    17.12228    17.12228    17.12228     0.00000     0.00000     0.00000
  Kinetic   621.74433   620.11649   620.79936     0.83635    -0.27794     0.08343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98177     7.18264     7.69960     0.57410    -0.59649     1.59440
  in kB       2.50627     2.25535     2.41767     0.18027    -0.18730     0.50064
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.39 kB
  Total+kin.     4.418       4.532       4.234       0.074      -0.193       0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85850606 eV

  energy  without entropy=     -461.60456137  energy(sigma->0) =     -461.73153372
 
 d Force = 0.5177424E-01[ 0.348E-01, 0.687E-01]  d Energy = 0.5176775E-01 0.648E-05
 d Force = 0.9731173E-01[ 0.591E-01, 0.136E+00]  d Ewald  = 0.9732097E-01-0.923E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.858506  see above
  kinetic energy EKIN   =         9.624357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.02 K)
  nose potential ES     =        -9.119703
  nose kinetic   EPS    =         0.014407
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339445 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5704
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        803.55        797.19

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9728: real time    6.3557


--------------------------------------- Iteration   1357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5735: real time    1.5738
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7499: real time    1.7897

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4919615E-01  (-0.8581137E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0576287 magnetization 

  free energy =  -0.461907702156E+03  energy without entropy=  -0.461653151533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0722: real time    1.0725
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2848

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1080357E-04  (-0.1076616E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0576090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6113
  0.6113

  free energy =  -0.461907712960E+03  energy without entropy=  -0.461653163047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1179
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9839: real time    0.9845
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0929: real time    1.1298

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8703864E-07  (-0.1797874E-06)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0576090 magnetization 

  free energy =  -0.461907713047E+03  energy without entropy=  -0.461653163404E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0630
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.41937  -627.66893  -628.96789    -0.37552     0.10859     1.82557
  Hartree     4.65490     3.94616     3.26248    -0.53976     0.32092     0.05576
  E(xc)    -439.36584  -439.34397  -439.33215    -0.03500     0.00457    -0.00691
  Local      22.84326    24.70811    26.40696     0.65558    -0.81574    -0.42529
  n-local   376.24419   376.24419   376.24419     0.00000     0.00000     0.00000
  augment    17.12014    17.12014    17.12014     0.00000     0.00000     0.00000
  Kinetic   621.67271   619.99970   620.85254     0.85140    -0.30394     0.10219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.83851     7.09391     7.67478     0.55670    -0.68559     1.55131
  in kB       2.46129     2.22749     2.40988     0.17480    -0.21528     0.48711
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.40 kB
  Total+kin.     4.398       4.541       4.249       0.056      -0.208       0.437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90771305 eV

  energy  without entropy=     -461.65316340  energy(sigma->0) =     -461.78043823
 
 d Force = 0.4919752E-01[ 0.319E-01, 0.665E-01]  d Energy = 0.4920699E-01-0.946E-05
 d Force = 0.8444880E-01[ 0.456E-01, 0.123E+00]  d Ewald  = 0.8445854E-01-0.973E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.907713  see above
  kinetic energy EKIN   =         9.756248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.12 K)
  nose potential ES     =        -9.202946
  nose kinetic   EPS    =         0.014115
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340296 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5719
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        802.93        797.66

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0857: real time    6.5090


--------------------------------------- Iteration   1358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5663: real time    1.5665
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7424: real time    1.7795

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4576858E-01  (-0.8951397E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0573742 magnetization 

  free energy =  -0.461953481540E+03  energy without entropy=  -0.461698211690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0584: real time    1.0588
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9272652E-05  (-0.9259258E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0573534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.5982

  free energy =  -0.461953490812E+03  energy without entropy=  -0.461698221286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1129: real time    0.1271
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0294: real time    1.0296
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1708: real time    1.1853

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9770429E-07  (-0.1439744E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0573534 magnetization 

  free energy =  -0.461953490910E+03  energy without entropy=  -0.461698222193E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.51173  -627.61480  -628.99947    -0.43024     0.10699     1.77682
  Hartree     4.63363     3.91457     3.29551    -0.55231     0.36145     0.06541
  E(xc)    -439.34944  -439.33532  -439.32024    -0.03525     0.00449    -0.00751
  Local      22.92989    24.76624    26.38389     0.67774    -0.92590    -0.45200
  n-local   376.19456   376.19456   376.19456     0.00000     0.00000     0.00000
  augment    17.11814    17.11814    17.11814     0.00000     0.00000     0.00000
  Kinetic   621.61084   619.89157   620.89658     0.86497    -0.32388     0.11895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71440     7.02345     7.65746     0.52491    -0.77683     1.50167
  in kB       2.42232     2.20536     2.40444     0.16482    -0.24393     0.47152
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.40 kB
  Total+kin.     4.383       4.553       4.266       0.036      -0.222       0.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.95349091 eV

  energy  without entropy=     -461.69822219  energy(sigma->0) =     -461.82585655
 
 d Force = 0.4573422E-01[ 0.282E-01, 0.633E-01]  d Energy = 0.4577786E-01-0.436E-04
 d Force = 0.6979691E-01[ 0.304E-01, 0.109E+00]  d Ewald  = 0.6980739E-01-0.105E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2210


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.953491  see above
  kinetic energy EKIN   =         9.883293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.07 K)
  nose potential ES     =        -9.283710
  nose kinetic   EPS    =         0.012758
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341150 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6076
    FEWALD:  cpu time    0.0235: real time    0.0255

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        802.66        797.27

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1565: real time    6.5894


--------------------------------------- Iteration   1359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1240
    SETDIJ:  cpu time    0.0259: real time    0.0289
     EDDAV:  cpu time    1.5510: real time    1.5514
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7269: real time    1.7732

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.4148005E-01  (-0.8688429E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0571428 magnetization 

  free energy =  -0.461994970863E+03  energy without entropy=  -0.461738866138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0277
     EDDAV:  cpu time    1.0723: real time    1.0752
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2652: real time    1.2915

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8088733E-05  (-0.8040582E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0571213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  0.5653

  free energy =  -0.461994978952E+03  energy without entropy=  -0.461738874466E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1166
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9620: real time    0.9624
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0891: real time    1.1076

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6343635E-07  (-0.1557640E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0571213 magnetization 

  free energy =  -0.461994979016E+03  energy without entropy=  -0.461738874646E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.3021
    FORHAR:  cpu time    0.2267: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.60049  -627.56353  -629.01546    -0.48649     0.10054     1.71818
  Hartree     4.61617     3.88419     3.33562    -0.56097     0.40236     0.07402
  E(xc)    -439.33510  -439.32663  -439.30925    -0.03562     0.00415    -0.00792
  Local      23.00676    24.82173    26.34218     0.68411    -1.03928    -0.47162
  n-local   376.14567   376.14567   376.14567     0.00000     0.00000     0.00000
  augment    17.11632    17.11632    17.11632     0.00000     0.00000     0.00000
  Kinetic   621.55821   619.79535   620.93110     0.87716    -0.33744     0.13314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59604     6.96160     7.63468     0.47819    -0.86966     1.44581
  in kB       2.38515     2.18594     2.39729     0.15015    -0.27307     0.45398
  external pressure =        2.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.41 kB
  Total+kin.     4.369       4.565       4.282       0.012      -0.238       0.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.99497902 eV

  energy  without entropy=     -461.73887465  energy(sigma->0) =     -461.86692683
 
 d Force = 0.4146907E-01[ 0.237E-01, 0.593E-01]  d Energy = 0.4148811E-01-0.190E-04
 d Force = 0.5346771E-01[ 0.135E-01, 0.934E-01]  d Ewald  = 0.5347830E-01-0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.994979  see above
  kinetic energy EKIN   =        10.001369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.74 K)
  nose potential ES     =        -9.358861
  nose kinetic   EPS    =         0.010551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341920 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.6395
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        802.66        796.91

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0742: real time    6.6222


--------------------------------------- Iteration   1360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1260
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5956: real time    1.5960
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7720: real time    1.8179

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3641295E-01  (-0.1030556E-03)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0569384 magnetization 

  free energy =  -0.462031391898E+03  energy without entropy=  -0.461774340266E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1360(   2)  ---------------------------------------


    POTLOK:  cpu time    1.1022: real time    1.1220
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    2.2666: real time    2.2886

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1287503E-04  (-0.1286813E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0569178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  0.7136

  free energy =  -0.462031404773E+03  energy without entropy=  -0.461774353524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1360(   3)  ---------------------------------------


    POTLOK:  cpu time    1.6177: real time    2.1591
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0315: real time    1.0317
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.6774: real time    3.2218

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1547251E-06  (-0.1946955E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0569178 magnetization 

  free energy =  -0.462031404928E+03  energy without entropy=  -0.461774354894E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3338: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.68485  -627.51571  -629.01456    -0.54403     0.08907     1.65018
  Hartree     4.60312     3.85561     3.38164    -0.56541     0.44340     0.08148
  E(xc)    -439.32351  -439.31773  -439.29945    -0.03615     0.00357    -0.00808
  Local      23.07258    24.87381    26.28186     0.67369    -1.15473    -0.48358
  n-local   376.10592   376.10592   376.10592     0.00000     0.00000     0.00000
  augment    17.11472    17.11472    17.11472     0.00000     0.00000     0.00000
  Kinetic   621.51506   619.71341   620.95535     0.88802    -0.34492     0.14419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.49154     6.91854     7.61400     0.41612    -0.96361     1.38419
  in kB       2.35234     2.17242     2.39079     0.13066    -0.30257     0.43463
  external pressure =        2.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.41 kB
  Total+kin.     4.357       4.579       4.298      -0.015      -0.253       0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.03140493 eV

  energy  without entropy=     -461.77435489  energy(sigma->0) =     -461.90287991
 
 d Force = 0.3641088E-01[ 0.183E-01, 0.546E-01]  d Energy = 0.3642591E-01-0.150E-04
 d Force = 0.3563216E-01[-0.485E-02, 0.761E-01]  d Ewald  = 0.3564240E-01-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2176


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.031405  see above
  kinetic energy EKIN   =        10.106458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.00 K)
  nose potential ES     =        -9.425485
  nose kinetic   EPS    =         0.007830
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342602 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.6861
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        803.01        796.05

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    9.8591: real time   11.0528


--------------------------------------- Iteration   1361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1324
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5961: real time    1.5966
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7721: real time    1.8258

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3064554E-01  (-0.9973440E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0567647 magnetization 

  free energy =  -0.462062050312E+03  energy without entropy=  -0.461803950573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1063: real time    0.1391
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0497: real time    1.0499
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2861

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9713892E-05  (-0.9652083E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0567499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5582
  0.5582

  free energy =  -0.462062060026E+03  energy without entropy=  -0.461803959494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2733: real time    0.3814
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9510: real time    0.9514
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.3611

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5897436E-07  (-0.1728076E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0567499 magnetization 

  free energy =  -0.462062060085E+03  energy without entropy=  -0.461803959570E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.76397  -627.47194  -628.99575    -0.60258     0.07256     1.57347
  Hartree     4.59440     3.82803     3.43582    -0.56563     0.48432     0.08779
  E(xc)    -439.31491  -439.30888  -439.29123    -0.03684     0.00281    -0.00800
  Local      23.12693    24.92324    26.19938     0.64614    -1.27142    -0.48762
  n-local   376.06780   376.06780   376.06780     0.00000     0.00000     0.00000
  augment    17.11340    17.11340    17.11340     0.00000     0.00000     0.00000
  Kinetic   621.48060   619.64835   620.96957     0.89753    -0.34611     0.15160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.39276     6.88850     7.58749     0.33862    -1.05785     1.31723
  in kB       2.32132     2.16299     2.38247     0.10633    -0.33216     0.41361
  external pressure =        2.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.42 kB
  Total+kin.     4.344       4.592       4.311      -0.044      -0.268       0.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.06206008 eV

  energy  without entropy=     -461.80395957  energy(sigma->0) =     -461.93300983
 
 d Force = 0.3064224E-01[ 0.123E-01, 0.490E-01]  d Energy = 0.3065516E-01-0.129E-04
 d Force = 0.1651938E-01[-0.244E-01, 0.574E-01]  d Ewald  = 0.1652979E-01-0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2253


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.062060  see above
  kinetic energy EKIN   =        10.194863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.75 K)
  nose potential ES     =        -9.480992
  nose kinetic   EPS    =         0.005013
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343176 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.6345
    FEWALD:  cpu time    0.0241: real time    0.0249

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        803.16        796.60

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.6340: real time    7.6512


--------------------------------------- Iteration   1362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1507
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5501: real time    1.5504
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0041: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7264: real time    1.8010

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2441062E-01  (-0.9950601E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0566300 magnetization 

  free energy =  -0.462086470643E+03  energy without entropy=  -0.461827229435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1334
    SETDIJ:  cpu time    0.0261: real time    0.0276
     EDDAV:  cpu time    1.0702: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2972

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7744408E-05  (-0.7735968E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0566127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612

  free energy =  -0.462086478388E+03  energy without entropy=  -0.461827236172E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1362(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0821: real time    1.4616
    SETDIJ:  cpu time    0.0263: real time    0.0273
     EDDAV:  cpu time    0.9527: real time    0.9554
       DOS:  cpu time    0.0023: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    2.0635: real time    2.4538

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8554161E-07  (-0.1386571E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0566127 magnetization 

  free energy =  -0.462086478473E+03  energy without entropy=  -0.461827237461E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0785: real time    0.0785
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3329: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2964
    FORHAR:  cpu time    0.2267: real time    0.2450
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.83697  -627.43281  -628.95829    -0.66181     0.05113     1.48882
  Hartree     4.59058     3.80227     3.49663    -0.56139     0.52490     0.09289
  E(xc)    -439.30917  -439.30082  -439.28482    -0.03773     0.00193    -0.00770
  Local      23.16836    24.96943    26.09551     0.60103    -1.38813    -0.48346
  n-local   376.04083   376.04083   376.04083     0.00000     0.00000     0.00000
  augment    17.11231    17.11231    17.11231     0.00000     0.00000     0.00000
  Kinetic   621.45530   619.60135   620.97327     0.90571    -0.34150     0.15494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.30975     6.88107     7.56395     0.24581    -1.15168     1.24548
  in kB       2.29526     2.16065     2.37508     0.07718    -0.36163     0.39108
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.42 kB
  Total+kin.     4.332       4.607       4.322      -0.075      -0.283       0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.08647847 eV

  energy  without entropy=     -461.82723746  energy(sigma->0) =     -461.95685797
 
 d Force = 0.2437968E-01[ 0.589E-02, 0.429E-01]  d Energy = 0.2441839E-01-0.387E-04
 d Force =-0.3595813E-02[-0.448E-01, 0.376E-01]  d Ewald  =-0.3585955E-02-0.986E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1475: real time    0.6741


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.086478  see above
  kinetic energy EKIN   =        10.263498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.88 K)
  nose potential ES     =        -9.523199
  nose kinetic   EPS    =         0.002531
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343648 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.8385
    FEWALD:  cpu time    0.0234: real time    0.0261

 real space projection operators:
  total allocation   :       6404.34 KBytes
  max/ min on nodes  :        803.20        796.88

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    7.8227: real time    9.5482


--------------------------------------- Iteration   1363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1247
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.5758: real time    1.5763
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7526: real time    1.7970

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1769274E-01  (-0.1066898E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0565213 magnetization 

  free energy =  -0.462104171123E+03  energy without entropy=  -0.461843715075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1862: real time    0.4205
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0718: real time    1.0723
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3505: real time    1.5902

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8707374E-05  (-0.8654935E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0565154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673

  free energy =  -0.462104179831E+03  energy without entropy=  -0.461843723576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1717: real time    0.2098
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9392: real time    0.9394
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1393: real time    1.1737

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5692254E-07  (-0.1677359E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0565154 magnetization 

  free energy =  -0.462104179887E+03  energy without entropy=  -0.461843723708E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.90302  -627.39890  -628.90180    -0.72139     0.02509     1.39713
  Hartree     4.59151     3.77747     3.56589    -0.55285     0.56475     0.09669
  E(xc)    -439.30575  -439.29456  -439.28022    -0.03883     0.00096    -0.00724
  Local      23.19634    25.01366    25.96757     0.53872    -1.50365    -0.47089
  n-local   376.02227   376.02227   376.02227     0.00000     0.00000     0.00000
  augment    17.11156    17.11156    17.11156     0.00000     0.00000     0.00000
  Kinetic   621.43872   619.57379   620.96723     0.91254    -0.33126     0.15382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.24013     6.89379     7.54102     0.13819    -1.24412     1.16951
  in kB       2.27340     2.16465     2.36788     0.04339    -0.39065     0.36723
  external pressure =        2.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.42 kB
  Total+kin.     4.320       4.621       4.331      -0.109      -0.299       0.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10417989 eV

  energy  without entropy=     -461.84372371  energy(sigma->0) =     -461.97395180
 
 d Force = 0.1770690E-01[-0.938E-03, 0.364E-01]  d Energy = 0.1770141E-01 0.549E-05
 d Force =-0.2437401E-01[-0.658E-01, 0.171E-01]  d Ewald  =-0.2436469E-01-0.932E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2207


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.104180  see above
  kinetic energy EKIN   =        10.309890
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.32 K)
  nose potential ES     =        -9.550414
  nose kinetic   EPS    =         0.000770
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343934 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5992
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        803.63        796.52

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.3681: real time    7.0301


--------------------------------------- Iteration   1364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1294
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5608: real time    1.5613
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7386: real time    1.7862

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1083009E-01  (-0.1115135E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0564592 magnetization 

  free energy =  -0.462115009923E+03  energy without entropy=  -0.461853284507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0702: real time    1.0707
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8379843E-05  (-0.8378206E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0564532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  0.7409

  free energy =  -0.462115018303E+03  energy without entropy=  -0.461853291044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1068: real time    0.1316
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9498: real time    0.9507
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0852: real time    1.1096

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8692086E-07  (-0.1430482E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0564532 magnetization 

  free energy =  -0.462115018390E+03  energy without entropy=  -0.461853292243E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0640
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3356: real time    0.3362
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2280: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.96130  -627.37076  -628.82621    -0.78100    -0.00512     1.29941
  Hartree     4.59767     3.75426     3.64217    -0.53992     0.60357     0.09907
  E(xc)    -439.30419  -439.29114  -439.27729    -0.04011    -0.00012    -0.00660
  Local      23.20962    25.05577    25.81669     0.45951    -1.61661    -0.44980
  n-local   376.00948   376.00948   376.00948     0.00000     0.00000     0.00000
  augment    17.11110    17.11110    17.11110     0.00000     0.00000     0.00000
  Kinetic   621.43112   619.56574   620.95155     0.91793    -0.31613     0.14800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.18201     6.92295     7.51599     0.01640    -1.33441     1.09009
  in kB       2.25515     2.17380     2.36002     0.00515    -0.41900     0.34229
  external pressure =        2.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.43 kB
  Total+kin.     4.308       4.633       4.336      -0.144      -0.314       0.283


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.11501839 eV

  energy  without entropy=     -461.85329224  energy(sigma->0) =     -461.98415532
 
 d Force = 0.1081700E-01[-0.784E-02, 0.295E-01]  d Energy = 0.1083850E-01-0.215E-04
 d Force =-0.4544966E-01[-0.870E-01,-0.393E-02]  d Ewald  =-0.4544134E-01-0.831E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2270


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.115018  see above
  kinetic energy EKIN   =        10.332402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.02 K)
  nose potential ES     =        -9.561493
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344094 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.6423
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        803.05        796.48

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0707: real time    6.5738


--------------------------------------- Iteration   1365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1215
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5823: real time    1.5825
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7582: real time    1.8008

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3846882E-02  (-0.1136830E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0564316 magnetization 

  free energy =  -0.462118865185E+03  energy without entropy=  -0.461855832765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0480: real time    1.0483
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2442: real time    1.2626

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7119769E-05  (-0.7040837E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0564298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5487
  0.5487

  free energy =  -0.462118872305E+03  energy without entropy=  -0.461855839053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1401: real time    0.1509
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.9802: real time    0.9804
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1489: real time    1.1612

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.4486537E-08  (-0.1538715E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0564298 magnetization 

  free energy =  -0.462118872309E+03  energy without entropy=  -0.461855838914E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.01104  -627.34894  -628.73187    -0.84032    -0.03888     1.19671
  Hartree     4.60858     3.73165     3.72687    -0.52280     0.64099     0.10020
  E(xc)    -439.30413  -439.29105  -439.27594    -0.04152    -0.00136    -0.00571
  Local      23.20848    25.09722    25.64107     0.36429    -1.72578    -0.42049
  n-local   376.00385   376.00385   376.00385     0.00000     0.00000     0.00000
  augment    17.11095    17.11095    17.11095     0.00000     0.00000     0.00000
  Kinetic   621.43137   619.57757   620.92755     0.92176    -0.29651     0.13713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.13657     6.96975     7.49099    -0.11859    -1.42153     1.00784
  in kB       2.24088     2.18850     2.35217    -0.03724    -0.44636     0.31646
  external pressure =        2.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.43 kB
  Total+kin.     4.295       4.644       4.337      -0.181      -0.329       0.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.11887231 eV

  energy  without entropy=     -461.85583891  energy(sigma->0) =     -461.98735561
 
 d Force = 0.3837948E-02[-0.149E-01, 0.226E-01]  d Energy = 0.3853919E-02-0.160E-04
 d Force =-0.6643816E-01[-0.108E+00,-0.250E-01]  d Ewald  =-0.6643101E-01-0.715E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2526


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.118872  see above
  kinetic energy EKIN   =        10.330255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.96 K)
  nose potential ES     =        -9.555881
  nose kinetic   EPS    =         0.000408
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344090 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.6173
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        803.44        796.09

    ORTHCH:  cpu time    0.1032: real time    0.1032
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1512: real time    6.6321


--------------------------------------- Iteration   1366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1334
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5049: real time    1.5051
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6803: real time    1.7333

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3110995E-02  (-0.1065965E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0564520 magnetization 

  free energy =  -0.462115761309E+03  energy without entropy=  -0.461851405022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1080: real time    0.1397
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0831: real time    1.0835
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2847: real time    1.3187

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5928588E-05  (-0.5904610E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0564534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6588
  0.6588

  free energy =  -0.462115767238E+03  energy without entropy=  -0.461851409510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1071: real time    0.1302
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8854: real time    0.8856
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0208: real time    1.0456

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3567720E-07  (-0.1122404E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0564534 magnetization 

  free energy =  -0.462115767273E+03  energy without entropy=  -0.461851410185E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0711: real time    0.0711
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.05155  -627.33393  -628.61943    -0.89903    -0.07543     1.09016
  Hartree     4.62483     3.71017     3.81844    -0.50166     0.67677     0.10007
  E(xc)    -439.30554  -439.29393  -439.27632    -0.04302    -0.00276    -0.00458
  Local      23.19186    25.13790    25.44266     0.25410    -1.82986    -0.38331
  n-local   376.00672   376.00672   376.00672     0.00000     0.00000     0.00000
  augment    17.11117    17.11117    17.11117     0.00000     0.00000     0.00000
  Kinetic   621.43982   619.60861   620.89570     0.92405    -0.27319     0.12128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.10582     7.03523     7.46743    -0.26556    -1.50447     0.92362
  in kB       2.23122     2.20906     2.34477    -0.08339    -0.47240     0.29002
  external pressure =        2.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.42 kB
  Total+kin.     4.282       4.653       4.336      -0.219      -0.344       0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.11576727 eV

  energy  without entropy=     -461.85141018  energy(sigma->0) =     -461.98358873
 
 d Force =-0.3119368E-02[-0.218E-01, 0.156E-01]  d Energy =-0.3105036E-02-0.143E-04
 d Force =-0.8693762E-01[-0.128E+00,-0.456E-01]  d Ewald  =-0.8693116E-01-0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2468


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.115767  see above
  kinetic energy EKIN   =        10.303547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.13 K)
  nose potential ES     =        -9.533630
  nose kinetic   EPS    =         0.001921
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343929 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.6541
    FEWALD:  cpu time    0.0239: real time    0.0246

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        803.05        796.48

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.9755: real time    6.5537


--------------------------------------- Iteration   1367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1420
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.6039: real time    1.6043
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7802: real time    1.8414

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.9788121E-02  (-0.1047527E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0565138 magnetization 

  free energy =  -0.462105979116E+03  energy without entropy=  -0.461840299733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1288
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0841: real time    1.0845
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2817: real time    1.3089

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8875706E-05  (-0.8822765E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0565188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5968
  0.5968

  free energy =  -0.462105987992E+03  energy without entropy=  -0.461840308466E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1424
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0753: real time    1.0755
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1871: real time    1.2460

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2321985E-07  (-0.1785544E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0565188 magnetization 

  free energy =  -0.462105988015E+03  energy without entropy=  -0.461840308537E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0602
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.08222  -627.32619  -628.48994    -0.95688    -0.11388     0.98090
  Hartree     4.64581     3.68902     3.91787    -0.47683     0.71058     0.09879
  E(xc)    -439.30846  -439.29868  -439.27892    -0.04457    -0.00424    -0.00324
  Local      23.16039    25.17904    25.22078     0.13042    -1.92776    -0.33874
  n-local   376.01673   376.01673   376.01673     0.00000     0.00000     0.00000
  augment    17.11172    17.11172    17.11172     0.00000     0.00000     0.00000
  Kinetic   621.45531   619.65829   620.85740     0.92476    -0.24662     0.10029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.08778     7.11842     7.44414    -0.42309    -1.58192     0.83800
  in kB       2.22556     2.23518     2.33746    -0.13285    -0.49672     0.26313
  external pressure =        2.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.42 kB
  Total+kin.     4.268       4.660       4.330      -0.258      -0.358       0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10598802 eV

  energy  without entropy=     -461.84030854  energy(sigma->0) =     -461.97314828
 
 d Force =-0.9806401E-02[-0.284E-01, 0.879E-02]  d Energy =-0.9779258E-02-0.271E-04
 d Force =-0.1065659E+00[-0.148E+00,-0.655E-01]  d Ewald  =-0.1065607E+00-0.520E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2547


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.105988  see above
  kinetic energy EKIN   =        10.253390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.57 K)
  nose potential ES     =        -9.495399
  nose kinetic   EPS    =         0.004368
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343630 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5931
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        803.12        796.64

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2461: real time    6.8037


--------------------------------------- Iteration   1368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1514
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5678: real time    1.5684
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7483: real time    1.8167

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1606123E-01  (-0.9352826E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0566187 magnetization 

  free energy =  -0.462089926757E+03  energy without entropy=  -0.461822945375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4082: real time    0.4233
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1066: real time    1.1068
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6078: real time    1.6230

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.7249275E-05  (-0.7255116E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0566253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363

  free energy =  -0.462089934006E+03  energy without entropy=  -0.461822952870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2158: real time    0.2346
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9170: real time    0.9171
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1614: real time    1.1820

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5909260E-07  (-0.1213745E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0566253 magnetization 

  free energy =  -0.462089934065E+03  energy without entropy=  -0.461822952852E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3357: real time    0.3360
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2294
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.10252  -627.32613  -628.34474    -1.01362    -0.15323     0.87006
  Hartree     4.67228     3.66835     4.02344    -0.44861     0.74236     0.09633
  E(xc)    -439.31287  -439.30404  -439.28426    -0.04618    -0.00569    -0.00174
  Local      23.11308    25.22090    24.97820    -0.00513    -2.01851    -0.28726
  n-local   376.03969   376.03969   376.03969     0.00000     0.00000     0.00000
  augment    17.11259    17.11259    17.11259     0.00000     0.00000     0.00000
  Kinetic   621.47798   619.72501   620.81320     0.92390    -0.21766     0.07452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.08874     7.22488     7.42661    -0.58964    -1.65273     0.75191
  in kB       2.22586     2.26861     2.33195    -0.18515    -0.51896     0.23610
  external pressure =        2.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.42 kB
  Total+kin.     4.257       4.668       4.324      -0.298      -0.372       0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.08993407 eV

  energy  without entropy=     -461.82295285  energy(sigma->0) =     -461.95644346
 
 d Force =-0.1607876E-01[-0.345E-01, 0.239E-02]  d Energy =-0.1605395E-01-0.248E-04
 d Force =-0.1249613E+00[-0.166E+00,-0.843E-01]  d Ewald  =-0.1249572E+00-0.406E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2301


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.089934  see above
  kinetic energy EKIN   =        10.181743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.34 K)
  nose potential ES     =        -9.442426
  nose kinetic   EPS    =         0.007425
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343192 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5947
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        802.77        797.27

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.5945: real time    7.0906


--------------------------------------- Iteration   1369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1323
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5075: real time    1.5078
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6840: real time    1.7385

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.2181209E-01  (-0.8384219E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0567592 magnetization 

  free energy =  -0.462068121916E+03  energy without entropy=  -0.461799876161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1710
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2956: real time    1.3234

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5705389E-05  (-0.5664520E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0567728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.462068127622E+03  energy without entropy=  -0.461799880382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3247: real time    0.3440
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8779: real time    0.8783
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.2310: real time    1.2520

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.2215074E-08  (-0.1252230E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0567728 magnetization 

  free energy =  -0.462068127620E+03  energy without entropy=  -0.461799880963E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.11204  -627.33408  -628.18548    -1.06909    -0.19243     0.75876
  Hartree     4.70296     3.64741     4.13604    -0.41742     0.77164     0.09280
  E(xc)    -439.31852  -439.30926  -439.29267    -0.04782    -0.00702    -0.00010
  Local      23.05152    25.26470    24.71494    -0.15062    -2.10102    -0.22949
  n-local   376.06603   376.06603   376.06603     0.00000     0.00000     0.00000
  augment    17.11378    17.11378    17.11378     0.00000     0.00000     0.00000
  Kinetic   621.50649   619.80731   620.76486     0.92145    -0.18683     0.04398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.09872     7.34439     7.40600    -0.76352    -1.71566     0.66594
  in kB       2.22900     2.30614     2.32548    -0.23974    -0.53871     0.20911
  external pressure =        2.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.41 kB
  Total+kin.     4.244       4.675       4.313      -0.338      -0.385       0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.06812762 eV

  energy  without entropy=     -461.79988096  energy(sigma->0) =     -461.93400429
 
 d Force =-0.2182120E-01[-0.401E-01,-0.353E-02]  d Energy =-0.2180645E-01-0.148E-04
 d Force =-0.1417942E+00[-0.182E+00,-0.102E+00]  d Ewald  =-0.1417910E+00-0.320E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2153


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.068128  see above
  kinetic energy EKIN   =        10.091301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.53 K)
  nose potential ES     =        -9.376478
  nose kinetic   EPS    =         0.010681
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342623 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.5827
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        802.81        797.27

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1918: real time    6.6570


--------------------------------------- Iteration   1370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1438
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5840: real time    1.5842
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7601: real time    1.8235

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2682333E-01  (-0.8656169E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0569354 magnetization 

  free energy =  -0.462041304294E+03  energy without entropy=  -0.461771844229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2666: real time    0.2941
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0585: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4186: real time    1.4489

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9826451E-05  (-0.9831402E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0569505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063

  free energy =  -0.462041314121E+03  energy without entropy=  -0.461771853055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1333: real time    0.1652
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.9616: real time    0.9618
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1230: real time    1.1546

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7507333E-07  (-0.1637549E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0569505 magnetization 

  free energy =  -0.462041314196E+03  energy without entropy=  -0.461771852504E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.11049  -627.35031  -628.01402    -1.12320    -0.23035     0.64805
  Hartree     4.73881     3.62632     4.25355    -0.38359     0.79829     0.08818
  E(xc)    -439.32516  -439.31443  -439.30395    -0.04948    -0.00824     0.00171
  Local      22.97487    25.31097    24.43450    -0.30412    -2.17440    -0.16609
  n-local   376.10150   376.10150   376.10150     0.00000     0.00000     0.00000
  augment    17.11521    17.11521    17.11521     0.00000     0.00000     0.00000
  Kinetic   621.54073   619.90240   620.71329     0.91727    -0.15504     0.00926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12398     7.48018     7.38860    -0.94312    -1.76974     0.58110
  in kB       2.23693     2.34877     2.32002    -0.29614    -0.55570     0.18247
  external pressure =        2.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.40 kB
  Total+kin.     4.234       4.681       4.300      -0.378      -0.397       0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04131420 eV

  energy  without entropy=     -461.77185250  energy(sigma->0) =     -461.90658335
 
 d Force =-0.2683554E-01[-0.448E-01,-0.883E-02]  d Energy =-0.2681342E-01-0.221E-04
 d Force =-0.1567824E+00[-0.196E+00,-0.117E+00]  d Ewald  =-0.1567804E+00-0.194E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.041314  see above
  kinetic energy EKIN   =         9.985442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.24 K)
  nose potential ES     =        -9.299785
  nose kinetic   EPS    =         0.013694
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341963 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.5880
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        802.85        797.27

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.2986: real time    6.7729


--------------------------------------- Iteration   1371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1378
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5883: real time    1.5886
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7640: real time    1.8216

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3110139E-01  (-0.8345807E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0571383 magnetization 

  free energy =  -0.462010212727E+03  energy without entropy=  -0.461739598858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3255: real time    0.3432
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0617
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.4900: real time    1.5115

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8725625E-05  (-0.8708404E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0571574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.462010221452E+03  energy without entropy=  -0.461739604570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1245
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9851: real time    0.9853
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1138: real time    1.1399

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5696120E-07  (-0.1512634E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0571574 magnetization 

  free energy =  -0.462010221509E+03  energy without entropy=  -0.461739605368E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.09768  -627.37500  -627.83244    -1.17590    -0.26588     0.53890
  Hartree     4.77834     3.60447     4.37679    -0.34767     0.82206     0.08271
  E(xc)    -439.33251  -439.32029  -439.31738    -0.05113    -0.00937     0.00374
  Local      22.88519    25.36096    24.13726    -0.46339    -2.23803    -0.09790
  n-local   376.14276   376.14276   376.14276     0.00000     0.00000     0.00000
  augment    17.11687    17.11687    17.11687     0.00000     0.00000     0.00000
  Kinetic   621.57910   620.00822   620.66053     0.91148    -0.12269    -0.02959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.16058     7.62649     7.37291    -1.12661    -1.81392     0.49787
  in kB       2.24842     2.39472     2.31509    -0.35375    -0.56957     0.15633
  external pressure =        2.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.40 kB
  Total+kin.     4.225       4.686       4.286      -0.418      -0.407       0.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.01022151 eV

  energy  without entropy=     -461.73960537  energy(sigma->0) =     -461.87491344
 
 d Force =-0.3107985E-01[-0.489E-01,-0.133E-01]  d Energy =-0.3109269E-01 0.128E-04
 d Force =-0.1697059E+00[-0.209E+00,-0.131E+00]  d Ewald  =-0.1697047E+00-0.121E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.010222  see above
  kinetic energy EKIN   =         9.867935
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.59 K)
  nose potential ES     =        -9.214958
  nose kinetic   EPS    =         0.016052
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341193 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5969
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        803.79        796.88

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.5025: real time    6.9482


--------------------------------------- Iteration   1372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1359
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5610: real time    1.5612
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7407: real time    1.7942

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3453873E-01  (-0.8344550E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0573724 magnetization 

  free energy =  -0.461975682719E+03  energy without entropy=  -0.461703981905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2039: real time    0.2228
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3685: real time    1.3898

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7441470E-05  (-0.7432167E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0573902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.461975690160E+03  energy without entropy=  -0.461703989539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2090: real time    0.2252
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.9108: real time    0.9110
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1485: real time    1.1645

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4205822E-07  (-0.1356269E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0573902 magnetization 

  free energy =  -0.461975690202E+03  energy without entropy=  -0.461703988199E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.07353  -627.40827  -627.64291    -1.22722    -0.29789     0.43222
  Hartree     4.82262     3.58205     4.50318    -0.31009     0.84291     0.07646
  E(xc)    -439.34058  -439.32761  -439.33200    -0.05274    -0.01042     0.00600
  Local      22.78176    25.41519    23.82743    -0.62621    -2.29142    -0.02578
  n-local   376.19210   376.19210   376.19210     0.00000     0.00000     0.00000
  augment    17.11873    17.11873    17.11873     0.00000     0.00000     0.00000
  Kinetic   621.62164   620.12143   620.60771     0.90391    -0.09051    -0.07183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.21125     7.78213     7.36274    -1.31235    -1.84734     0.41707
  in kB       2.26433     2.44358     2.31190    -0.41208    -0.58006     0.13096
  external pressure =        2.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.39 kB
  Total+kin.     4.219       4.691       4.271      -0.458      -0.416       0.062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.97569020 eV

  energy  without entropy=     -461.70398820  energy(sigma->0) =     -461.83983920
 
 d Force =-0.3455812E-01[-0.521E-01,-0.170E-01]  d Energy =-0.3453131E-01-0.268E-04
 d Force =-0.1804061E+00[-0.219E+00,-0.142E+00]  d Ewald  =-0.1804058E+00-0.341E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.975690  see above
  kinetic energy EKIN   =         9.742742
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.70 K)
  nose potential ES     =        -9.124897
  nose kinetic   EPS    =         0.017432
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340413 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5620
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        803.48        797.62

    ORTHCH:  cpu time    0.1026: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.2623: real time    6.6561


--------------------------------------- Iteration   1373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1297
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5735: real time    1.5738
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7509: real time    1.8007

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3711806E-01  (-0.8873909E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0576223 magnetization 

  free energy =  -0.461938572105E+03  energy without entropy=  -0.461665860711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1285
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0689: real time    1.0691
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2909

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8990241E-05  (-0.8979291E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0576443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.461938581095E+03  energy without entropy=  -0.461665867416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1954: real time    0.2153
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9417: real time    0.9418
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1654: real time    1.1879

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6680602E-07  (-0.1649122E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0576443 magnetization 

  free energy =  -0.461938581162E+03  energy without entropy=  -0.461665868234E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0051: real time    0.0051
    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    32.08851    32.08851    32.08851
  Ewald    -628.03806  -627.45012  -627.44775    -1.27724    -0.32534     0.32878
  Hartree     4.86996     3.55833     4.63367    -0.27143     0.86070     0.06960
  E(xc)    -439.34960  -439.33663  -439.34687    -0.05422    -0.01137     0.00847
  Local      22.66716    25.47489    23.50548    -0.79030    -2.33432     0.04945
  n-local   376.24009   376.24009   376.24009     0.00000     0.00000     0.00000
  augment    17.12075    17.12075    17.12075     0.00000     0.00000     0.00000
  Kinetic   621.66647   620.23971   620.55683     0.89473    -0.05881    -0.11727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.26529     7.93553     7.35071    -1.49847    -1.86914     0.33903
  in kB       2.28130     2.49175     2.30812    -0.47052    -0.58691     0.10645
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.39 kB
  Total+kin.     4.214       4.693       4.255      -0.497      -0.423       0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.93858116 eV

  energy  without entropy=     -461.66586823  energy(sigma->0) =     -461.80222470
 
 d Force =-0.3712268E-01[-0.543E-01,-0.199E-01]  d Energy =-0.3710904E-01-0.136E-04
 d Force =-0.1887829E+00[-0.226E+00,-0.151E+00]  d Ewald  =-0.1887832E+00 0.244E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1940


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.938581  see above
  kinetic energy EKIN   =         9.614032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.70 K)
  nose potential ES     =        -9.032691
  nose kinetic   EPS    =         0.017643
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339597 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5706
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        802.73        797.54

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1495: real time    6.6436


--------------------------------------- Iteration   1374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1272
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5881: real time    1.5883
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8122

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3875940E-01  (-0.8734979E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0578913 magnetization 

  free energy =  -0.461899821699E+03  energy without entropy=  -0.461626176251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1526: real time    0.1680
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3168: real time    1.3370

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8531713E-05  (-0.8534370E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0579117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  0.7084

  free energy =  -0.461899830231E+03  energy without entropy=  -0.461626187145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1656: real time    0.1966
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9726: real time    0.9732
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1669: real time    1.1938

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5831589E-07  (-0.1458963E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0579117 magnetization 

  free energy =  -0.461899830289E+03  energy without entropy=  -0.461626184671E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.99137  -627.50049  -627.24926    -1.32611    -0.34721     0.22928
  Hartree     4.92161     3.53337     4.76573    -0.23204     0.87544     0.06207
  E(xc)    -439.36002  -439.34695  -439.36128    -0.05551    -0.01219     0.01104
  Local      22.54076    25.54044    23.17576    -0.95356    -2.36658     0.12715
  n-local   376.29567   376.29567   376.29567     0.00000     0.00000     0.00000
  augment    17.12287    17.12287    17.12287     0.00000     0.00000     0.00000
  Kinetic   621.71340   620.36002   620.50876     0.88369    -0.02801    -0.16512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33141     8.09344     7.34675    -1.68353    -1.87854     0.26443
  in kB       2.30206     2.54134     2.30688    -0.52863    -0.58986     0.08303
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.38 kB
  Total+kin.     4.213       4.696       4.241      -0.536      -0.428       0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89983029 eV

  energy  without entropy=     -461.62618467  energy(sigma->0) =     -461.76300748
 
 d Force =-0.3877649E-01[-0.557E-01,-0.218E-01]  d Energy =-0.3875087E-01-0.256E-04
 d Force =-0.1948049E+00[-0.231E+00,-0.158E+00]  d Ewald  =-0.1948057E+00 0.881E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.899830  see above
  kinetic energy EKIN   =         9.485899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.72 K)
  nose potential ES     =        -8.941515
  nose kinetic   EPS    =         0.016650
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338795 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3746: real time    0.5554
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        802.38        796.64

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.2711: real time    6.7774


--------------------------------------- Iteration   1375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1303
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4667: real time    1.4671
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6433: real time    1.6956

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3954476E-01  (-0.8151332E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0581735 magnetization 

  free energy =  -0.461860285468E+03  energy without entropy=  -0.461585789535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1183: real time    0.1409
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0349: real time    1.0375
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2861

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4343909E-05  (-0.4296958E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0581895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  0.5905

  free energy =  -0.461860289812E+03  energy without entropy=  -0.461585791617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1263: real time    0.2055
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8434: real time    0.8437
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9979: real time    1.0639

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.3268315E-07  (-0.1038755E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0581895 magnetization 

  free energy =  -0.461860289779E+03  energy without entropy=  -0.461585792633E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0731: real time    0.0731
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2945
    FORHAR:  cpu time    0.2258: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.93368  -627.55919  -627.04975    -1.37401    -0.36260     0.13433
  Hartree     4.97551     3.50688     4.90002    -0.19253     0.88695     0.05400
  E(xc)    -439.37223  -439.35795  -439.37488    -0.05655    -0.01288     0.01364
  Local      22.40568    25.61225    22.83929    -1.11373    -2.38806     0.20658
  n-local   376.34816   376.34816   376.34816     0.00000     0.00000     0.00000
  augment    17.12506    17.12506    17.12506     0.00000     0.00000     0.00000
  Kinetic   621.76044   620.48052   620.46498     0.87096     0.00174    -0.21516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.39745     8.24424     7.34139    -1.86586    -1.87484     0.19339
  in kB       2.32279     2.58869     2.30519    -0.58588    -0.58870     0.06073
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.38 kB
  Total+kin.     4.213       4.697       4.227      -0.574      -0.430      -0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86028978 eV

  energy  without entropy=     -461.58579263  energy(sigma->0) =     -461.72304121
 
 d Force =-0.3955763E-01[-0.562E-01,-0.229E-01]  d Energy =-0.3954051E-01-0.171E-04
 d Force =-0.1985060E+00[-0.234E+00,-0.163E+00]  d Ewald  =-0.1985072E+00 0.112E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.860290  see above
  kinetic energy EKIN   =         9.362229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.88 K)
  nose potential ES     =        -8.854530
  nose kinetic   EPS    =         0.014579
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338012 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3741: real time    0.6463
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.38        796.76

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.8850: real time    6.4398


--------------------------------------- Iteration   1376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1694
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5493: real time    1.5496
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7259: real time    1.8150

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3942919E-01  (-0.8292142E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0584475 magnetization 

  free energy =  -0.461820860625E+03  energy without entropy=  -0.461545592706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1066: real time    0.1358
    SETDIJ:  cpu time    0.0266: real time    0.0271
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2719: real time    1.3038

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6881747E-05  (-0.6870530E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0584654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  0.6774

  free energy =  -0.461820867507E+03  energy without entropy=  -0.461545601440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1786
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9068: real time    0.9071
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0338: real time    1.1176

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2520392E-07  (-0.1297114E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0584654 magnetization 

  free energy =  -0.461820867532E+03  energy without entropy=  -0.461545598971E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2280: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.86527  -627.62593  -626.85145    -1.42115    -0.37073     0.04442
  Hartree     5.03291     3.47881     5.03428    -0.15317     0.89529     0.04535
  E(xc)    -439.38633  -439.36922  -439.38751    -0.05733    -0.01342     0.01621
  Local      22.26138    25.69056    22.50029    -1.26894    -2.39892     0.28710
  n-local   376.40709   376.40709   376.40709     0.00000     0.00000     0.00000
  augment    17.12725    17.12725    17.12725     0.00000     0.00000     0.00000
  Kinetic   621.80739   620.59835   620.42609     0.85627     0.03006    -0.26664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47291     8.39540     7.34454    -2.04432    -1.85772     0.12645
  in kB       2.34649     2.63615     2.30618    -0.64191    -0.58332     0.03970
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.38 kB
  Total+kin.     4.218       4.699       4.216      -0.611      -0.430      -0.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.82086753 eV

  energy  without entropy=     -461.54559897  energy(sigma->0) =     -461.68323325
 
 d Force =-0.3945279E-01[-0.558E-01,-0.231E-01]  d Energy =-0.3942225E-01-0.305E-04
 d Force =-0.1999559E+00[-0.235E+00,-0.165E+00]  d Ewald  =-0.1999575E+00 0.167E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2159


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.820868  see above
  kinetic energy EKIN   =         9.246662
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.29 K)
  nose potential ES     =        -8.774790
  nose kinetic   EPS    =         0.011702
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337293 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3738: real time    0.6358
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        803.40        796.17

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0339: real time    6.6291


--------------------------------------- Iteration   1377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1392
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3599: real time    1.3602
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.5363: real time    1.5993

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.3853631E-01  (-0.7735558E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0587225 magnetization 

  free energy =  -0.461782331197E+03  energy without entropy=  -0.461506374784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1899: real time    0.2248
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1139: real time    1.1145
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3966: real time    1.4307

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.3063337E-05  (-0.3062649E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0587390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  0.7599

  free energy =  -0.461782334260E+03  energy without entropy=  -0.461506374824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1318
    SETDIJ:  cpu time    0.0261: real time    0.0293
     EDDAV:  cpu time    0.8500: real time    0.8502
       DOS:  cpu time    0.0022: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    0.9800: real time    1.0255

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2438719E-07  (-0.6775208E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0587390 magnetization 

  free energy =  -0.461782334236E+03  energy without entropy=  -0.461506376185E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3360: real time    0.3361
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.78650  -627.70036  -626.65651    -1.46779    -0.37090    -0.04005
  Hartree     5.09198     3.44873     5.16912    -0.11449     0.90049     0.03645
  E(xc)    -439.40192  -439.38069  -439.39917    -0.05789    -0.01384     0.01878
  Local      22.11067    25.77588    22.15980    -1.41719    -2.39948     0.36782
  n-local   376.46152   376.46152   376.46152     0.00000     0.00000     0.00000
  augment    17.12942    17.12942    17.12942     0.00000     0.00000     0.00000
  Kinetic   621.85276   620.71159   620.39330     0.83979     0.05686    -0.31929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.54643     8.53459     7.34597    -2.21756    -1.82687     0.06371
  in kB       2.36958     2.67986     2.30663    -0.69631    -0.57364     0.02000
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.38 kB
  Total+kin.     4.225       4.699       4.206      -0.646      -0.426      -0.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78233424 eV

  energy  without entropy=     -461.50637619  energy(sigma->0) =     -461.64435521
 
 d Force =-0.3854941E-01[-0.547E-01,-0.224E-01]  d Energy =-0.3853330E-01-0.161E-04
 d Force =-0.1992838E+00[-0.234E+00,-0.165E+00]  d Ewald  =-0.1992854E+00 0.158E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.782334  see above
  kinetic energy EKIN   =         9.142442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.05 K)
  nose potential ES     =        -8.705145
  nose kinetic   EPS    =         0.008406
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336631 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3744: real time    0.5748
    FEWALD:  cpu time    0.0229: real time    0.0282

 real space projection operators:
  total allocation   :       6395.23 KBytes
  max/ min on nodes  :        803.63        796.56

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8913: real time    6.4046


--------------------------------------- Iteration   1378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1474
    SETDIJ:  cpu time    0.0260: real time    0.0346
     EDDAV:  cpu time    1.4563: real time    1.4749
       DOS:  cpu time    0.0024: real time    0.0088
    CHARGE:  cpu time    0.0596: real time    0.0681
    MIXING:  cpu time    0.0043: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.6358: real time    1.7496

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.3695251E-01  (-0.9121049E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0589952 magnetization 

  free energy =  -0.461745381752E+03  energy without entropy=  -0.461468812678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1642
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2336: real time    1.3119

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3861540E-05  (-0.3834119E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0590120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

  free energy =  -0.461745385613E+03  energy without entropy=  -0.461468820803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1596: real time    0.1916
    SETDIJ:  cpu time    0.0262: real time    0.0273
     EDDAV:  cpu time    0.8638: real time    0.9381
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0520: real time    1.1751

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1123726E-07  (-0.8326420E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0590120 magnetization 

  free energy =  -0.461745385602E+03  energy without entropy=  -0.461468817301E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3357
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.69778  -627.78200  -626.46694    -1.51419    -0.36259    -0.11876
  Hartree     5.15389     3.41696     5.30200    -0.07679     0.90261     0.02723
  E(xc)    -439.41817  -439.39256  -439.40994    -0.05825    -0.01412     0.02134
  Local      21.95293    25.86795    21.82227    -1.55671    -2.39008     0.44809
  n-local   376.51792   376.51792   376.51792     0.00000     0.00000     0.00000
  augment    17.13158    17.13158    17.13158     0.00000     0.00000     0.00000
  Kinetic   621.89670   620.81815   620.36664     0.82124     0.08207    -0.37214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62557     8.66651     7.35203    -2.38471    -1.78212     0.00574
  in kB       2.39442     2.72128     2.30853    -0.74880    -0.55958     0.00180
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.38 kB
  Total+kin.     4.238       4.700       4.200      -0.681      -0.420      -0.073


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.74538560 eV

  energy  without entropy=     -461.46881730  energy(sigma->0) =     -461.60710145
 
 d Force =-0.3695694E-01[-0.529E-01,-0.210E-01]  d Energy =-0.3694863E-01-0.830E-05
 d Force =-0.1966482E+00[-0.231E+00,-0.163E+00]  d Ewald  =-0.1966501E+00 0.181E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2119


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.745386  see above
  kinetic energy EKIN   =         9.052358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.25 K)
  nose potential ES     =        -8.648169
  nose kinetic   EPS    =         0.005145
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336052 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.6040
    FEWALD:  cpu time    0.0239: real time    0.0245

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        803.63        797.30

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9390: real time    6.6432


--------------------------------------- Iteration   1379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1584
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.4950: real time    1.4952
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6732: real time    1.7498

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.3469353E-01  (-0.8092569E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0592697 magnetization 

  free energy =  -0.461710692084E+03  energy without entropy=  -0.461433594675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2711: real time    0.2978
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0817: real time    1.0821
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4453: real time    1.4742

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4906897E-05  (-0.4906057E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0592811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  0.7003

  free energy =  -0.461710696991E+03  energy without entropy=  -0.461433598734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2236: real time    0.2398
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8496: real time    0.8498
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1021: real time    1.1184

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2205479E-07  (-0.8920281E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0592811 magnetization 

  free energy =  -0.461710697013E+03  energy without entropy=  -0.461433599505E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0699: real time    0.0699
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.59960  -627.87032  -626.28457    -1.56064    -0.34539    -0.19150
  Hartree     5.21685     3.38304     5.43400    -0.04054     0.90171     0.01774
  E(xc)    -439.43399  -439.40492  -439.41999    -0.05841    -0.01431     0.02391
  Local      21.79075    25.96720    21.48815    -1.68577    -2.37121     0.52736
  n-local   376.58264   376.58264   376.58264     0.00000     0.00000     0.00000
  augment    17.13372    17.13372    17.13372     0.00000     0.00000     0.00000
  Kinetic   621.93775   620.91677   620.34706     0.80084     0.10576    -0.42484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71663     8.79664     7.36952    -2.54452    -1.72345    -0.04734
  in kB       2.42302     2.76214     2.31403    -0.79898    -0.54116    -0.01486
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.39 kB
  Total+kin.     4.257       4.704       4.199      -0.714      -0.410      -0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71069701 eV

  energy  without entropy=     -461.43359951  energy(sigma->0) =     -461.57214826
 
 d Force =-0.3470736E-01[-0.504E-01,-0.190E-01]  d Energy =-0.3468859E-01-0.188E-04
 d Force =-0.1922379E+00[-0.226E+00,-0.159E+00]  d Ewald  =-0.1922396E+00 0.166E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.710697  see above
  kinetic energy EKIN   =         8.978806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.97 K)
  nose potential ES     =        -8.606084
  nose kinetic   EPS    =         0.002386
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335590 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5421
    FEWALD:  cpu time    0.0236: real time    0.0241

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        802.73        797.42

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.2300: real time    6.6291


--------------------------------------- Iteration   1380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1221: real time    1.6641
    SETDIJ:  cpu time    0.0445: real time    0.0448
     EDDAV:  cpu time    1.5020: real time    1.5022
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7353: real time    3.2794

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3185242E-01  (-0.7990968E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0595356 magnetization 

  free energy =  -0.461678844574E+03  energy without entropy=  -0.461401294833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0960: real time    1.0962
       DOS:  cpu time    0.0024: real time    0.0055
    CHARGE:  cpu time    0.0599: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2743: real time    1.3051

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4010218E-05  (-0.4006702E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0595425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  0.6776

  free energy =  -0.461678848584E+03  energy without entropy=  -0.461401302945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1171
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8542: real time    0.8544
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9866: real time    1.0007

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1900753E-07  (-0.8032620E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0595425 magnetization 

  free energy =  -0.461678848565E+03  energy without entropy=  -0.461401299528E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2176: real time    0.2177
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0850: real time    0.0850
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.49244  -627.96468  -626.11108    -1.60739    -0.31906    -0.25810
  Hartree     5.28213     3.34750     5.56255    -0.00603     0.89790     0.00797
  E(xc)    -439.44845  -439.41741  -439.42948    -0.05839    -0.01442     0.02644
  Local      21.62333    26.07293    21.16172    -1.80295    -2.34343     0.60505
  n-local   376.63827   376.63827   376.63827     0.00000     0.00000     0.00000
  augment    17.13579    17.13579    17.13579     0.00000     0.00000     0.00000
  Kinetic   621.97614   621.00572   620.33433     0.77827     0.12789    -0.47642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.80327     8.90664     7.38060    -2.69649    -1.65110    -0.09506
  in kB       2.45022     2.79668     2.31751    -0.84670    -0.51844    -0.02985
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.40 kB
  Total+kin.     4.280       4.705       4.200      -0.745      -0.398      -0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67884856 eV

  energy  without entropy=     -461.40129953  energy(sigma->0) =     -461.54007405
 
 d Force =-0.3185040E-01[-0.474E-01,-0.163E-01]  d Energy =-0.3184845E-01-0.196E-05
 d Force =-0.1862735E+00[-0.219E+00,-0.153E+00]  d Ewald  =-0.1862753E+00 0.186E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.678849  see above
  kinetic energy EKIN   =         8.923764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.26 K)
  nose potential ES     =        -8.580707
  nose kinetic   EPS    =         0.000560
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335231 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5571
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6395.27 KBytes
  max/ min on nodes  :        802.58        796.64

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0695: real time    8.0259


--------------------------------------- Iteration   1381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    1.4759
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5186: real time    1.5188
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6949: real time    3.0898

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2851324E-01  (-0.7998997E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597841 magnetization 

  free energy =  -0.461650335345E+03  energy without entropy=  -0.461372415610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0820: real time    1.0823
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2728: real time    1.2922

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4094767E-05  (-0.4065678E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6077
  0.6077

  free energy =  -0.461650339440E+03  energy without entropy=  -0.461372418038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1110
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8357: real time    0.8360
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9577: real time    0.9741

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.7713425E-08  (-0.8306820E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597908 magnetization 

  free energy =  -0.461650339432E+03  energy without entropy=  -0.461372419408E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1163: real time    0.1163
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.37686  -628.06438  -625.94796    -1.65467    -0.28348    -0.31849
  Hartree     5.34806     3.30984     5.68883     0.02649     0.89126    -0.00201
  E(xc)    -439.46090  -439.42929  -439.43859    -0.05818    -0.01448     0.02889
  Local      21.45323    26.18529    20.84301    -1.90709    -2.30734     0.68071
  n-local   376.68937   376.68937   376.68937     0.00000     0.00000     0.00000
  augment    17.13777    17.13777    17.13777     0.00000     0.00000     0.00000
  Kinetic   622.01052   621.08419   620.32917     0.75369     0.14867    -0.52645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.88969     9.00129     7.39010    -2.83976    -1.56538    -0.13734
  in kB       2.47736     2.82640     2.32049    -0.89168    -0.49153    -0.04313
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.41 kB
  Total+kin.     4.308       4.707       4.202      -0.776      -0.382      -0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65033943 eV

  energy  without entropy=     -461.37241941  energy(sigma->0) =     -461.51137942
 
 d Force =-0.2849766E-01[-0.439E-01,-0.131E-01]  d Energy =-0.2850913E-01 0.115E-04
 d Force =-0.1789936E+00[-0.211E+00,-0.147E+00]  d Ewald  =-0.1789951E+00 0.151E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.650339  see above
  kinetic energy EKIN   =         8.888735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.17 K)
  nose potential ES     =        -8.573396
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334990 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5776
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        801.52        797.54

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9641: real time    8.3110


--------------------------------------- Iteration   1382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1704: real time    2.0604
    SETDIJ:  cpu time    0.0304: real time    0.0307
     EDDAV:  cpu time    1.5028: real time    1.5030
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7708: real time    3.6716

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.2480042E-01  (-0.7096826E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0600185 magnetization 

  free energy =  -0.461625539024E+03  energy without entropy=  -0.461347324971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1332
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0711: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0227
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.3275

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4309896E-05  (-0.4305243E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0600243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719

  free energy =  -0.461625543334E+03  energy without entropy=  -0.461347334737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1481
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8343: real time    0.8344
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9433: real time    0.9951

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1017224E-07  (-0.8320250E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0600243 magnetization 

  free energy =  -0.461625543344E+03  energy without entropy=  -0.461347330459E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.25345  -628.16863  -625.79648    -1.70272    -0.23871    -0.37263
  Hartree     5.41554     3.27047     5.81060     0.05678     0.88193    -0.01207
  E(xc)    -439.47118  -439.43981  -439.44748    -0.05774    -0.01449     0.03120
  Local      21.28019    26.30336    20.53564    -1.99709    -2.26366     0.75363
  n-local   376.74478   376.74478   376.74478     0.00000     0.00000     0.00000
  augment    17.13962    17.13962    17.13962     0.00000     0.00000     0.00000
  Kinetic   622.04091   621.15093   620.33129     0.72686     0.16812    -0.57398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98491     9.08922     7.40649    -2.97390    -1.46682    -0.17385
  in kB       2.50726     2.85401     2.32563    -0.93380    -0.46058    -0.05459
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.42 kB
  Total+kin.     4.343       4.711       4.210      -0.804      -0.363      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62554334 eV

  energy  without entropy=     -461.34733046  energy(sigma->0) =     -461.48643690
 
 d Force =-0.2479930E-01[-0.402E-01,-0.941E-02]  d Energy =-0.2479609E-01-0.321E-05
 d Force =-0.1706454E+00[-0.203E+00,-0.138E+00]  d Ewald  =-0.1706470E+00 0.154E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.625543  see above
  kinetic energy EKIN   =         8.874710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.73 K)
  nose potential ES     =        -8.585015
  nose kinetic   EPS    =         0.000947
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334901 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5979
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6396.21 KBytes
  max/ min on nodes  :        802.19        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    6.2167: real time    8.9526


--------------------------------------- Iteration   1383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1254
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4241: real time    1.4243
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5997: real time    1.6447

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.2084754E-01  (-0.6421696E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0602397 magnetization 

  free energy =  -0.461604695798E+03  energy without entropy=  -0.461326270920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3628: real time    0.4457
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0821: real time    1.0824
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5377: real time    1.6219

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3835004E-05  (-0.3819207E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0602424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6016
  0.6016

  free energy =  -0.461604699633E+03  energy without entropy=  -0.461326273807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1383(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0326: real time    1.0453
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8389: real time    0.8391
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.8998: real time    1.9140

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2591150E-08  (-0.8449980E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0602424 magnetization 

  free energy =  -0.461604699631E+03  energy without entropy=  -0.461326275618E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2139: real time    0.2139
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.12280  -628.27658  -625.65769    -1.75169    -0.18494    -0.42054
  Hartree     5.48330     3.22920     5.92887     0.08454     0.87003    -0.02224
  E(xc)    -439.47949  -439.44853  -439.45630    -0.05707    -0.01445     0.03331
  Local      21.10629    26.42682    20.23944    -2.07207    -2.21304     0.82343
  n-local   376.79166   376.79166   376.79166     0.00000     0.00000     0.00000
  augment    17.14136    17.14136    17.14136     0.00000     0.00000     0.00000
  Kinetic   622.06614   621.20571   620.34147     0.69793     0.18642    -0.61851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07496     9.15815     7.41731    -3.09836    -1.35598    -0.20455
  in kB       2.53553     2.87565     2.32903    -0.97288    -0.42578    -0.06423
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.44 kB
  Total+kin.     4.382       4.714       4.220      -0.831      -0.341      -0.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60469963 eV

  energy  without entropy=     -461.32627562  energy(sigma->0) =     -461.46548762
 
 d Force =-0.2084934E-01[-0.362E-01,-0.552E-02]  d Energy =-0.2084371E-01-0.563E-05
 d Force =-0.1614816E+00[-0.194E+00,-0.129E+00]  d Ewald  =-0.1614827E+00 0.110E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2559


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.604700  see above
  kinetic energy EKIN   =         8.882227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.97 K)
  nose potential ES     =        -8.615912
  nose kinetic   EPS    =         0.003429
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334956 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.7020
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6396.56 KBytes
  max/ min on nodes  :        801.95        796.88

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    7.1220: real time    7.8882


--------------------------------------- Iteration   1384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5677: real time    1.5679
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7437: real time    1.7839

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1677520E-01  (-0.6617899E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0604427 magnetization 

  free energy =  -0.461587924437E+03  energy without entropy=  -0.461309366244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4889: real time    0.5175
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0707: real time    1.0714
       DOS:  cpu time    0.0024: real time    0.0205
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.6558: real time    1.7044

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5570967E-05  (-0.5555579E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0604411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.461587930008E+03  energy without entropy=  -0.461309379757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1687: real time    0.5219
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9202: real time    0.9204
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1176: real time    1.4704

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2239449E-07  (-0.1107351E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0604411 magnetization 

  free energy =  -0.461587930030E+03  energy without entropy=  -0.461309374416E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.98556  -628.38730  -625.53245    -1.80171    -0.12249    -0.46228
  Hartree     5.55227     3.18648     6.04173     0.10965     0.85562    -0.03252
  E(xc)    -439.48634  -439.45549  -439.46525    -0.05620    -0.01435     0.03520
  Local      20.93104    26.55464    19.95727    -2.13139    -2.15609     0.88965
  n-local   376.83763   376.83763   376.83763     0.00000     0.00000     0.00000
  augment    17.14295    17.14295    17.14295     0.00000     0.00000     0.00000
  Kinetic   622.08635   621.24793   620.35931     0.66666     0.20358    -0.65913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16685     9.21534     7.42970    -3.21299    -1.23372    -0.22908
  in kB       2.56439     2.89361     2.33292    -1.00888    -0.38739    -0.07193
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.46 kB
  Total+kin.     4.426       4.718       4.234      -0.857      -0.316      -0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58793003 eV

  energy  without entropy=     -461.30937442  energy(sigma->0) =     -461.44865222
 
 d Force =-0.1681442E-01[-0.322E-01,-0.138E-02]  d Energy =-0.1676960E-01-0.448E-04
 d Force =-0.1517700E+00[-0.184E+00,-0.120E+00]  d Ewald  =-0.1517710E+00 0.101E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1967


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.587930  see above
  kinetic energy EKIN   =         8.911300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.87 K)
  nose potential ES     =        -8.665900
  nose kinetic   EPS    =         0.007342
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335188 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.6312
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.23        797.15

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.8684: real time    7.7112


--------------------------------------- Iteration   1385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1585
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5945: real time    1.5949
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7737: real time    1.8484

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1278557E-01  (-0.7954093E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0606273 magnetization 

  free energy =  -0.461575144439E+03  energy without entropy=  -0.461296540957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6610: real time    0.6933
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.8245: real time    1.8585

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6038160E-05  (-0.6015396E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0606268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288

  free energy =  -0.461575150477E+03  energy without entropy=  -0.461296544680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1114: real time    0.3838
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9000: real time    0.9003
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0397: real time    1.3136

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.3161176E-07  (-0.1064717E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0606268 magnetization 

  free energy =  -0.461575150508E+03  energy without entropy=  -0.461296547126E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0859: real time    0.0859
    FORLOC:  cpu time    0.2156: real time    0.2157
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2942: real time    0.3068
    FORHAR:  cpu time    0.2231: real time    0.2233
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.84237  -628.49980  -625.42138    -1.85284    -0.05185    -0.49798
  Hartree     5.62122     3.14233     6.15028     0.13186     0.83897    -0.04293
  E(xc)    -439.49230  -439.46104  -439.47449    -0.05516    -0.01420     0.03686
  Local      20.75637    26.68613    19.68856    -2.17458    -2.09367     0.95198
  n-local   376.88574   376.88574   376.88574     0.00000     0.00000     0.00000
  augment    17.14446    17.14446    17.14446     0.00000     0.00000     0.00000
  Kinetic   622.10071   621.27787   620.38544     0.63337     0.21976    -0.69533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26234     9.26419     7.44710    -3.31736    -1.10099    -0.24740
  in kB       2.59437     2.90895     2.33839    -1.04165    -0.34571    -0.07768
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.48 kB
  Total+kin.     4.476       4.725       4.252      -0.881      -0.288      -0.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57515051 eV

  energy  without entropy=     -461.29654713  energy(sigma->0) =     -461.43584882
 
 d Force =-0.1280735E-01[-0.283E-01, 0.265E-02]  d Energy =-0.1277952E-01-0.278E-04
 d Force =-0.1417587E+00[-0.174E+00,-0.110E+00]  d Ewald  =-0.1417594E+00 0.721E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2320


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.575151  see above
  kinetic energy EKIN   =         8.961463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.43 K)
  nose potential ES     =        -8.734261
  nose kinetic   EPS    =         0.012409
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335539 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.8911
    FEWALD:  cpu time    0.0235: real time    0.0247

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.11        796.64

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    7.3877: real time    8.7804


--------------------------------------- Iteration   1386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1395
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5759: real time    1.5762
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7516: real time    1.8110

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.8880705E-02  (-0.7794082E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0608067 magnetization 

  free energy =  -0.461566269771E+03  energy without entropy=  -0.461287697388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3226: real time    0.3408
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0024: real time    0.0146
    CHARGE:  cpu time    0.0587: real time    0.0648
    MIXING:  cpu time    0.0050: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time    1.4730: real time    1.5230

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6949092E-05  (-0.6930312E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5908
  0.5908

  free energy =  -0.461566276720E+03  energy without entropy=  -0.461287710689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2198: real time    0.2743
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9118: real time    0.9120
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1599: real time    1.2108

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3642208E-07  (-0.1251147E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607972 magnetization 

  free energy =  -0.461566276757E+03  energy without entropy=  -0.461287705684E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3359: real time    0.3459
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2290
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.69393  -628.61307  -625.32486    -1.90509     0.02637    -0.52777
  Hartree     5.69116     3.09719     6.25260     0.15112     0.82013    -0.05339
  E(xc)    -439.49789  -439.46560  -439.48399    -0.05395    -0.01400     0.03831
  Local      20.58147    26.82018    19.43588    -2.20139    -2.02627     1.00988
  n-local   376.92277   376.92277   376.92277     0.00000     0.00000     0.00000
  augment    17.14584    17.14584    17.14584     0.00000     0.00000     0.00000
  Kinetic   622.11002   621.29514   620.41909     0.59784     0.23483    -0.72629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34796     9.29098     7.45585    -3.41147    -0.95895    -0.25926
  in kB       2.62125     2.91736     2.34113    -1.07120    -0.30111    -0.08141
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.51 kB
  Total+kin.     4.529       4.730       4.271      -0.904      -0.258      -0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56627676 eV

  energy  without entropy=     -461.28770568  energy(sigma->0) =     -461.42699122
 
 d Force =-0.8884482E-02[-0.245E-01, 0.670E-02]  d Energy =-0.8873752E-02-0.107E-04
 d Force =-0.1317094E+00[-0.164E+00,-0.996E-01]  d Ewald  =-0.1317101E+00 0.721E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.566277  see above
  kinetic energy EKIN   =         9.031820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.61 K)
  nose potential ES     =        -8.819759
  nose kinetic   EPS    =         0.018214
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336001 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5399
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        801.99        795.31

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.6087: real time    7.0645


--------------------------------------- Iteration   1387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1762
    SETDIJ:  cpu time    0.0261: real time    0.0787
     EDDAV:  cpu time    1.5687: real time    1.5693
       DOS:  cpu time    0.0026: real time    0.0138
    CHARGE:  cpu time    0.0573: real time    0.0958
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7421: real time    1.9441

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5163243E-02  (-0.7971391E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0609618 magnetization 

  free energy =  -0.461561113477E+03  energy without entropy=  -0.461282660450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3475: real time    0.3767
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0730: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5137: real time    1.5405

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6612097E-05  (-0.6595001E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0609485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.461561120090E+03  energy without entropy=  -0.461282663196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5583: real time    0.5923
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9413: real time    0.9415
       DOS:  cpu time    0.0023: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time    1.5281: real time    1.6023

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4180174E-07  (-0.1237302E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0609485 magnetization 

  free energy =  -0.461561120131E+03  energy without entropy=  -0.461282666936E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0417
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.54092  -628.72602  -625.24305    -1.95836     0.11141    -0.55186
  Hartree     5.76113     3.05103     6.34988     0.16732     0.79942    -0.06380
  E(xc)    -439.50342  -439.46938  -439.49349    -0.05254    -0.01379     0.03959
  Local      20.40776    26.95615    19.19817    -2.21185    -1.95478     1.06299
  n-local   376.95776   376.95776   376.95776     0.00000     0.00000     0.00000
  augment    17.14708    17.14708    17.14708     0.00000     0.00000     0.00000
  Kinetic   622.11372   621.29989   620.46097     0.56042     0.24882    -0.75161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.43161     9.30501     7.46582    -3.49501    -0.80893    -0.26468
  in kB       2.64752     2.92177     2.34426    -1.09743    -0.25400    -0.08311
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.54 kB
  Total+kin.     4.585       4.735       4.293      -0.925      -0.226      -0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56112013 eV

  energy  without entropy=     -461.28266694  energy(sigma->0) =     -461.42189353
 
 d Force =-0.5151778E-02[-0.209E-01, 0.105E-01]  d Energy =-0.5156625E-02 0.485E-05
 d Force =-0.1218745E+00[-0.154E+00,-0.895E-01]  d Ewald  =-0.1218751E+00 0.591E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2426


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.561120  see above
  kinetic energy EKIN   =         9.120975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.38 K)
  nose potential ES     =        -8.920655
  nose kinetic   EPS    =         0.024234
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336566 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5694
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.44        795.39

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.9822: real time    8.1566


--------------------------------------- Iteration   1388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1302
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5521: real time    1.5530
       DOS:  cpu time    0.0025: real time    0.0116
    CHARGE:  cpu time    0.0587: real time    0.0675
    MIXING:  cpu time    0.0068: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.7295: real time    1.7975

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1694727E-02  (-0.8349947E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0610921 magnetization 

  free energy =  -0.461559425363E+03  energy without entropy=  -0.461281170128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1912: real time    0.2085
    SETDIJ:  cpu time    0.0288: real time    0.0290
     EDDAV:  cpu time    1.0606: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3473: real time    1.3659

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6174049E-05  (-0.6148355E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0610772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6170

  free energy =  -0.461559431537E+03  energy without entropy=  -0.461281183991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.6519: real time    0.6692
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8911: real time    0.8914
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.5716: real time    1.5902

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2768365E-07  (-0.1161301E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0610772 magnetization 

  free energy =  -0.461559431564E+03  energy without entropy=  -0.461281178273E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.38405  -628.83755  -625.17588    -2.01250     0.20238    -0.57043
  Hartree     5.83181     3.00434     6.44084     0.18047     0.77691    -0.07418
  E(xc)    -439.50907  -439.47242  -439.50244    -0.05085    -0.01354     0.04066
  Local      20.23468    27.09268    18.97693    -2.20613    -1.87963     1.11102
  n-local   376.98365   376.98365   376.98365     0.00000     0.00000     0.00000
  augment    17.14813    17.14813    17.14813     0.00000     0.00000     0.00000
  Kinetic   622.11256   621.29238   620.51032     0.52099     0.26149    -0.77058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50622     9.29972     7.47006    -3.56802    -0.65238    -0.26351
  in kB       2.67095     2.92011     2.34560    -1.12036    -0.20485    -0.08274
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.57 kB
  Total+kin.     4.643       4.740       4.316      -0.945      -0.193      -0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55943156 eV

  energy  without entropy=     -461.28117827  energy(sigma->0) =     -461.42030492
 
 d Force =-0.1715784E-02[-0.176E-01, 0.142E-01]  d Energy =-0.1688567E-02-0.272E-04
 d Force =-0.1124924E+00[-0.145E+00,-0.798E-01]  d Ewald  =-0.1124932E+00 0.707E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.559432  see above
  kinetic energy EKIN   =         9.227017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.68 K)
  nose potential ES     =        -9.034749
  nose kinetic   EPS    =         0.029896
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337267 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5575
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.36        795.94

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.8987: real time    7.3634


--------------------------------------- Iteration   1389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5841: real time    1.5848
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7610: real time    1.8038

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1322237E-02  (-0.9536636E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0612043 magnetization 

  free energy =  -0.461560753773E+03  energy without entropy=  -0.461282785981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.5342
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0579: real time    1.0582
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.4672: real time    1.6897

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9409071E-05  (-0.9377924E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0611920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5874
  0.5874

  free energy =  -0.461560763183E+03  energy without entropy=  -0.461282791174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.6050: real time    0.9692
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9347: real time    0.9351
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.5682: real time    1.9321

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.6685013E-07  (-0.1534480E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0611920 magnetization 

  free energy =  -0.461560763249E+03  energy without entropy=  -0.461282795839E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0661
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1249: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.22407  -628.94657  -625.12305    -2.06729     0.29830    -0.58376
  Hartree     5.90243     2.95734     6.52636     0.19045     0.75287    -0.08447
  E(xc)    -439.51478  -439.47472  -439.51019    -0.04886    -0.01326     0.04147
  Local      20.06322    27.22878    18.77118    -2.18457    -1.80151     1.15376
  n-local   377.00987   377.00987   377.00987     0.00000     0.00000     0.00000
  augment    17.14905    17.14905    17.14905     0.00000     0.00000     0.00000
  Kinetic   622.10638   621.27341   620.56740     0.48006     0.27285    -0.78291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58060     9.28568     7.47912    -3.63022    -0.49075    -0.25592
  in kB       2.69430     2.91570     2.34844    -1.13989    -0.15409    -0.08036
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.60 kB
  Total+kin.     4.704       4.745       4.342      -0.963      -0.158      -0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56076325 eV

  energy  without entropy=     -461.28279584  energy(sigma->0) =     -461.42177954
 
 d Force = 0.1330157E-02[-0.147E-01, 0.174E-01]  d Energy = 0.1331685E-02-0.153E-05
 d Force =-0.1038006E+00[-0.137E+00,-0.707E-01]  d Ewald  =-0.1038010E+00 0.406E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.560763  see above
  kinetic energy EKIN   =         9.347528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.42 K)
  nose potential ES     =        -9.159424
  nose kinetic   EPS    =         0.034629
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338031 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.8888
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        803.01        795.82

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    7.1646: real time    8.4698


--------------------------------------- Iteration   1390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1253
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5376: real time    1.5390
       DOS:  cpu time    0.0024: real time    0.0616
    CHARGE:  cpu time    0.0596: real time    0.0648
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7136: real time    1.8260

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3913713E-02  (-0.9664890E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613058 magnetization 

  free energy =  -0.461564676895E+03  energy without entropy=  -0.461287072871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1510: real time    0.1745
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0461: real time    1.0463
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2906: real time    1.3138

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6692069E-05  (-0.6677997E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7206
  0.7206

  free energy =  -0.461564683587E+03  energy without entropy=  -0.461287086029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8327: real time    0.8517
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9074: real time    0.9079
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.7684: real time    1.7880

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2683009E-07  (-0.1220736E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612907 magnetization 

  free energy =  -0.461564683614E+03  energy without entropy=  -0.461287080744E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3338: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.3229
    FORHAR:  cpu time    0.2260: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.06172  -629.05193  -625.08401    -2.12243     0.39806    -0.59211
  Hartree     5.97361     2.91080     6.60518     0.19735     0.72719    -0.09488
  E(xc)    -439.52043  -439.47643  -439.51617    -0.04656    -0.01296     0.04193
  Local      19.89262    27.36273    18.58222    -2.14772    -1.72053     1.19120
  n-local   377.03384   377.03384   377.03384     0.00000     0.00000     0.00000
  augment    17.14983    17.14983    17.14983     0.00000     0.00000     0.00000
  Kinetic   622.09631   621.24392   620.63109     0.43747     0.28253    -0.78811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65258     9.26126     7.49049    -3.68189    -0.32571    -0.24196
  in kB       2.71691     2.90803     2.35201    -1.15611    -0.10227    -0.07598
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.63 kB
  Total+kin.     4.768       4.751       4.371      -0.980      -0.122      -0.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56468361 eV

  energy  without entropy=     -461.28708074  energy(sigma->0) =     -461.42588218
 
 d Force = 0.3918472E-02[-0.124E-01, 0.202E-01]  d Energy = 0.3920365E-02-0.189E-05
 d Force =-0.9601616E-01[-0.130E+00,-0.625E-01]  d Ewald  =-0.9601672E-01 0.558E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.3069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.564684  see above
  kinetic energy EKIN   =         9.479595
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.53 K)
  nose potential ES     =        -9.291706
  nose kinetic   EPS    =         0.037933
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338863 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.5577
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        802.85        796.68

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.9722: real time    7.5664


--------------------------------------- Iteration   1391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1297
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5173: real time    1.5175
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.6940: real time    1.7457

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6023637E-02  (-0.9553410E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613897 magnetization 

  free energy =  -0.461570707224E+03  energy without entropy=  -0.461293553187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2344: real time    0.2681
    SETDIJ:  cpu time    0.0263: real time    0.0738
     EDDAV:  cpu time    1.0599: real time    1.0645
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3875: real time    1.4757

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5578045E-05  (-0.5560357E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606

  free energy =  -0.461570712802E+03  energy without entropy=  -0.461293552187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1493: real time    0.1797
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8749: real time    0.8754
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0525: real time    1.0820

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2542356E-07  (-0.1083425E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613622 magnetization 

  free energy =  -0.461570712828E+03  energy without entropy=  -0.461293558494E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.89774  -629.15257  -625.05803    -2.17752     0.50044    -0.59579
  Hartree     6.04485     2.86459     6.67876     0.20111     0.70031    -0.10513
  E(xc)    -439.52567  -439.47786  -439.52009    -0.04401    -0.01264     0.04201
  Local      19.72338    27.49384    18.40809    -2.09626    -1.63751     1.22301
  n-local   377.05535   377.05535   377.05535     0.00000     0.00000     0.00000
  augment    17.15038    17.15038    17.15038     0.00000     0.00000     0.00000
  Kinetic   622.08224   621.20443   620.70169     0.39373     0.29039    -0.78616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72130     9.22667     7.50466    -3.72295    -0.15900    -0.22206
  in kB       2.73848     2.89717     2.35646    -1.16900    -0.04992    -0.06973
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.66 kB
  Total+kin.     4.833       4.757       4.401      -0.996      -0.087      -0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57071283 eV

  energy  without entropy=     -461.29355849  energy(sigma->0) =     -461.43213566
 
 d Force = 0.5991395E-02[-0.105E-01, 0.225E-01]  d Energy = 0.6029214E-02-0.378E-04
 d Force =-0.8932274E-01[-0.123E+00,-0.552E-01]  d Ewald  =-0.8932298E-01 0.245E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.570713  see above
  kinetic energy EKIN   =         9.619840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.88 K)
  nose potential ES     =        -9.428336
  nose kinetic   EPS    =         0.039431
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339778 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3779: real time    0.6312
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        802.19        797.11

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.1391: real time    6.7146


--------------------------------------- Iteration   1392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1416
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4721: real time    1.4728
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.6512: real time    1.7132

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.7348135E-02  (-0.9263765E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0614337 magnetization 

  free energy =  -0.461578060938E+03  energy without entropy=  -0.461301427995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1087: real time    0.2678
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0602: real time    1.0615
       DOS:  cpu time    0.0026: real time    0.0212
    CHARGE:  cpu time    0.0596: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.4436

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4002671E-05  (-0.3967356E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0614155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  0.7214

  free energy =  -0.461578064940E+03  energy without entropy=  -0.461301441017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1732: real time    0.1917
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8518: real time    0.8520
       DOS:  cpu time    0.0022: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.0537: real time    1.0778

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3457899E-08  (-0.7931743E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0614155 magnetization 

  free energy =  -0.461578064944E+03  energy without entropy=  -0.461301434518E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2272: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.73290  -629.24742  -625.04413    -2.23211     0.60414    -0.59511
  Hartree     6.11687     2.81944     6.74582     0.20176     0.67250    -0.11531
  E(xc)    -439.53013  -439.47940  -439.52199    -0.04125    -0.01228     0.04167
  Local      19.55437    27.62041    18.25000    -2.03099    -1.55285     1.24929
  n-local   377.06996   377.06996   377.06996     0.00000     0.00000     0.00000
  augment    17.15081    17.15081    17.15081     0.00000     0.00000     0.00000
  Kinetic   622.06594   621.15641   620.77774     0.34878     0.29592    -0.77698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78342     9.17872     7.51671    -3.75382     0.00742    -0.19643
  in kB       2.75799     2.88211     2.36024    -1.17870     0.00233    -0.06168
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.70 kB
  Total+kin.     4.898       4.760       4.431      -1.010      -0.051      -0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57806494 eV

  energy  without entropy=     -461.30143452  energy(sigma->0) =     -461.43974973
 
 d Force = 0.7344298E-02[-0.960E-02, 0.243E-01]  d Energy = 0.7352116E-02-0.782E-05
 d Force =-0.8388194E-01[-0.119E+00,-0.492E-01]  d Ewald  =-0.8388200E-01 0.609E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2339


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.578065  see above
  kinetic energy EKIN   =         9.764307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.37 K)
  nose potential ES     =        -9.565852
  nose kinetic   EPS    =         0.038924
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340687 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.5777
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        802.30        796.29

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9497: real time    6.6845


--------------------------------------- Iteration   1393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1381
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5686: real time    1.5689
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7450: real time    1.8063

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7887296E-02  (-0.9653267E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614785 magnetization 

  free energy =  -0.461585952237E+03  energy without entropy=  -0.461309921562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1091: real time    0.1300
    SETDIJ:  cpu time    0.0265: real time    0.0275
     EDDAV:  cpu time    1.0714: real time    1.0903
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.3142

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7355811E-05  (-0.7320341E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440

  free energy =  -0.461585959593E+03  energy without entropy=  -0.461309923526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1552: real time    0.1768
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9618: real time    0.9620
       DOS:  cpu time    0.0024: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.1456: real time    1.1685

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3743298E-07  (-0.1406421E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614600 magnetization 

  free energy =  -0.461585959630E+03  energy without entropy=  -0.461309929124E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3341: real time    0.3407
    STRESS:  cpu time    0.1253: real time    0.1252
    FORCOR:  cpu time    0.2944: real time    0.3079
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.56796  -629.33550  -625.04118    -2.28570     0.70780    -0.59041
  Hartree     6.18891     2.77556     6.80762     0.19955     0.64366    -0.12545
  E(xc)    -439.53352  -439.48148  -439.52237    -0.03836    -0.01187     0.04092
  Local      19.38631    27.74120    18.10611    -1.95325    -1.46663     1.27002
  n-local   377.08174   377.08174   377.08174     0.00000     0.00000     0.00000
  augment    17.15118    17.15118    17.15118     0.00000     0.00000     0.00000
  Kinetic   622.04708   621.10142   620.85958     0.30313     0.29890    -0.76063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84226     9.12263     7.53118    -3.77463     0.17185    -0.16554
  in kB       2.77647     2.86450     2.36479    -1.18523     0.05396    -0.05198
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.73 kB
  Total+kin.     4.962       4.763       4.461      -1.023      -0.016      -0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58595963 eV

  energy  without entropy=     -461.30992912  energy(sigma->0) =     -461.44794438
 
 d Force = 0.7880566E-02[-0.932E-02, 0.251E-01]  d Energy = 0.7894686E-02-0.141E-04
 d Force =-0.7981832E-01[-0.115E+00,-0.445E-01]  d Ewald  =-0.7981824E-01-0.791E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2237


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.585960  see above
  kinetic energy EKIN   =         9.908629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.86 K)
  nose potential ES     =        -9.700691
  nose kinetic   EPS    =         0.036424
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341598 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6186
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        802.42        797.19

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.2368: real time    6.7848


--------------------------------------- Iteration   1394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1379
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.4953: real time    1.4958
       DOS:  cpu time    0.0023: real time    0.0037
    CHARGE:  cpu time    0.0599: real time    0.0618
    MIXING:  cpu time    0.0043: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time    1.6735: real time    1.7573

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.7680627E-02  (-0.8762935E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615180 magnetization 

  free energy =  -0.461593640219E+03  energy without entropy=  -0.461318270349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1386: real time    0.1564
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2912: real time    1.3065

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4442596E-05  (-0.4412820E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0614942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  0.7022

  free energy =  -0.461593644662E+03  energy without entropy=  -0.461318284645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1928: real time    0.2677
    SETDIJ:  cpu time    0.0262: real time    0.0282
     EDDAV:  cpu time    0.8664: real time    0.8674
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0875: real time    1.1663

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1600938E-07  (-0.9224378E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0614942 magnetization 

  free energy =  -0.461593644678E+03  energy without entropy=  -0.461318277697E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3348: real time    0.3354
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2951: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2499
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -625.40366  -629.41591  -625.04786    -2.33772     0.81000    -0.58205
  Hartree     6.26150     2.73381     6.86313     0.19461     0.61406    -0.13557
  E(xc)    -439.53583  -439.48434  -439.52199    -0.03534    -0.01134     0.03981
  Local      19.21824    27.85424    17.97726    -1.86415    -1.37907     1.28532
  n-local   377.10282   377.10282   377.10282     0.00000     0.00000     0.00000
  augment    17.15147    17.15147    17.15147     0.00000     0.00000     0.00000
  Kinetic   622.02731   621.04137   620.94526     0.25666     0.29865    -0.73734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91036     9.07197     7.55859    -3.78593     0.33229    -0.12984
  in kB       2.79785     2.84859     2.37339    -1.18878     0.10434    -0.04077
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.76 kB
  Total+kin.     5.029       4.768       4.494      -1.035       0.019      -0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59364468 eV

  energy  without entropy=     -461.31827770  energy(sigma->0) =     -461.45596119
 
 d Force = 0.7654534E-02[-0.989E-02, 0.252E-01]  d Energy = 0.7685048E-02-0.305E-04
 d Force =-0.7721310E-01[-0.113E+00,-0.413E-01]  d Ewald  =-0.7721261E-01-0.484E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2676


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0094

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.593645  see above
  kinetic energy EKIN   =        10.048281
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.19 K)
  nose potential ES     =        -9.829291
  nose kinetic   EPS    =         0.032160
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342495 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3754: real time    0.5834
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        802.89        797.11

    ORTHCH:  cpu time    0.1005: real time    0.1006
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0386: real time    6.7618


--------------------------------------- Iteration   1395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.2411
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4970: real time    1.4973
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6729: real time    1.8376

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.6598673E-02  (-0.8432710E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615466 magnetization 

  free energy =  -0.461600243335E+03  energy without entropy=  -0.461325603426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1278
    SETDIJ:  cpu time    0.0262: real time    0.0275
     EDDAV:  cpu time    1.0604: real time    1.0943
       DOS:  cpu time    0.0023: real time    0.0163
    CHARGE:  cpu time    0.0595: real time    0.0658
    MIXING:  cpu time    0.0048: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.3633

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4250159E-05  (-0.4214736E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  0.6442

  free energy =  -0.461600247585E+03  energy without entropy=  -0.461325600812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1406
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8737: real time    0.8768
       DOS:  cpu time    0.0023: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time    1.0072: real time    1.0693

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2153683E-08  (-0.9253739E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615230 magnetization 

  free energy =  -0.461600247583E+03  energy without entropy=  -0.461325607196E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3339: real time    0.3961
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2938: real time    0.2950
    FORHAR:  cpu time    0.2278: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.24076  -629.48782  -625.06274    -2.38756     0.90931    -0.57039
  Hartree     6.33439     2.69400     6.91403     0.18703     0.58397    -0.14552
  E(xc)    -439.53727  -439.48796  -439.52174    -0.03224    -0.01071     0.03839
  Local      19.05021    27.95885    17.86106    -1.76513    -1.29050     1.29520
  n-local   377.11799   377.11799   377.11799     0.00000     0.00000     0.00000
  augment    17.15172    17.15172    17.15172     0.00000     0.00000     0.00000
  Kinetic   622.00672   620.97773   621.03499     0.20998     0.29490    -0.70772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.97151     9.01301     7.58383    -3.78792     0.48696    -0.09005
  in kB       2.81705     2.83008     2.38132    -1.18941     0.15291    -0.02827
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.79 kB
  Total+kin.     5.091       4.770       4.523      -1.046       0.051      -0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60024758 eV

  energy  without entropy=     -461.32560720  energy(sigma->0) =     -461.46292739
 
 d Force = 0.6587511E-02[-0.113E-01, 0.244E-01]  d Energy = 0.6602905E-02-0.154E-04
 d Force =-0.7610501E-01[-0.113E+00,-0.396E-01]  d Ewald  =-0.7610464E-01-0.376E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2529


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.600248  see above
  kinetic energy EKIN   =        10.178573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.24 K)
  nose potential ES     =        -9.948208
  nose kinetic   EPS    =         0.026564
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343318 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.7018
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        802.30        796.84

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9347: real time    6.8543


--------------------------------------- Iteration   1396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1596
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3128: real time    1.3131
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time    1.4936: real time    1.5835

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.4647933E-02  (-0.7733602E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615760 magnetization 

  free energy =  -0.461604895518E+03  energy without entropy=  -0.461331024965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1162: real time    0.1385
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0599: real time    1.0613
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0597: real time    0.0614
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2694: real time    1.2985

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2876480E-05  (-0.2817536E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6162
  0.6162

  free energy =  -0.461604898395E+03  energy without entropy=  -0.461331037051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2033: real time    0.2292
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8447: real time    0.8451
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0763: real time    1.0987

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.3330888E-07  (-0.7335873E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615571 magnetization 

  free energy =  -0.461604898361E+03  energy without entropy=  -0.461331030361E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0694: real time    0.0694
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3320: real time    0.3863
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.08003  -629.55056  -625.08426    -2.43459     1.00430    -0.55580
  Hartree     6.40766     2.65691     6.95935     0.17690     0.55346    -0.15532
  E(xc)    -439.53836  -439.49206  -439.52238    -0.02909    -0.00996     0.03672
  Local      18.88175    28.05315    17.75826    -1.65752    -1.20084     1.29994
  n-local   377.13668   377.13668   377.13668     0.00000     0.00000     0.00000
  augment    17.15201    17.15201    17.15201     0.00000     0.00000     0.00000
  Kinetic   621.98677   620.91286   621.12692     0.16305     0.28689    -0.67232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.03499     8.95750     7.61507    -3.78125     0.63385    -0.04677
  in kB       2.83698     2.81265     2.39113    -1.18731     0.19903    -0.01468
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.82 kB
  Total+kin.     5.152       4.772       4.551      -1.055       0.082      -0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60489836 eV

  energy  without entropy=     -461.33103036  energy(sigma->0) =     -461.46796436
 
 d Force = 0.4680238E-02[-0.135E-01, 0.229E-01]  d Energy = 0.4650779E-02 0.295E-04
 d Force =-0.7647512E-01[-0.114E+00,-0.394E-01]  d Ewald  =-0.7647452E-01-0.600E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2275


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0175

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.604898  see above
  kinetic energy EKIN   =        10.294887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.86 K)
  nose potential ES     =       -10.054227
  nose kinetic   EPS    =         0.020228
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344010 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.8076
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        802.03        796.48

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.8386: real time    6.6737


--------------------------------------- Iteration   1397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1324
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5079: real time    1.5083
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.6837: real time    1.7396

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1975702E-02  (-0.7845965E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616153 magnetization 

  free energy =  -0.461606874097E+03  energy without entropy=  -0.461333820922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1724
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0605: real time    1.0609
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.3256

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4268207E-05  (-0.4212840E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0615931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.6069

  free energy =  -0.461606878365E+03  energy without entropy=  -0.461333814461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2185: real time    0.2442
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8512: real time    0.8515
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0980: real time    1.1266

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2987372E-07  (-0.9662424E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0615931 magnetization 

  free energy =  -0.461606878335E+03  energy without entropy=  -0.461333823441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3329: real time    0.3402
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2327
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.92220  -629.60355  -625.11084    -2.47821     1.09359    -0.53863
  Hartree     6.48109     2.62260     7.00029     0.16455     0.52267    -0.16499
  E(xc)    -439.53973  -439.49619  -439.52461    -0.02593    -0.00912     0.03490
  Local      18.71302    28.13621    17.66685    -1.54308    -1.11017     1.29987
  n-local   377.15244   377.15244   377.15244     0.00000     0.00000     0.00000
  augment    17.15231    17.15231    17.15231     0.00000     0.00000     0.00000
  Kinetic   621.96735   620.84848   621.22086     0.11641     0.27446    -0.63192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.09279     8.90082     7.64581    -3.76627     0.77143    -0.00077
  in kB       2.85513     2.79485     2.40078    -1.18261     0.24223    -0.00024
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.85 kB
  Total+kin.     5.206       4.772       4.575      -1.063       0.111      -0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60687834 eV

  energy  without entropy=     -461.33382344  energy(sigma->0) =     -461.47035089
 
 d Force = 0.1952945E-02[-0.165E-01, 0.204E-01]  d Energy = 0.1979974E-02-0.270E-04
 d Force =-0.7825850E-01[-0.116E+00,-0.406E-01]  d Ewald  =-0.7825766E-01-0.846E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.606878  see above
  kinetic energy EKIN   =        10.392875
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.90 K)
  nose potential ES     =       -10.144480
  nose kinetic   EPS    =         0.013837
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344646 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5804
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        802.46        796.52

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0283: real time    6.5441


--------------------------------------- Iteration   1398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1526
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.2749: real time    1.2753
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4521: real time    1.5241

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.1465401E-02  (-0.7294989E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616559 magnetization 

  free energy =  -0.461605412964E+03  energy without entropy=  -0.461333191337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4194: real time    0.4439
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0482: real time    1.0486
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5606: real time    1.5868

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2900476E-05  (-0.2830771E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5387
  0.5387

  free energy =  -0.461605415864E+03  energy without entropy=  -0.461333202573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1173: real time    0.1568
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8732: real time    0.8735
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0188: real time    1.0592

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4712774E-07  (-0.7533975E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616379 magnetization 

  free energy =  -0.461605415817E+03  energy without entropy=  -0.461333196155E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2286
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.76803  -629.64639  -625.14083    -2.51779     1.17587    -0.51925
  Hartree     6.55473     2.59167     7.03658     0.15017     0.49179    -0.17452
  E(xc)    -439.54189  -439.49986  -439.52873    -0.02279    -0.00816     0.03297
  Local      18.54370    28.20663    17.58670    -1.42335    -1.01854     1.29537
  n-local   377.17786   377.17786   377.17786     0.00000     0.00000     0.00000
  augment    17.15269    17.15269    17.15269     0.00000     0.00000     0.00000
  Kinetic   621.94959   620.78680   621.31518     0.07004     0.25703    -0.58746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.15714     8.85791     7.68796    -3.74372     0.89798     0.04711
  in kB       2.87534     2.78138     2.41402    -1.17553     0.28197     0.01479
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.88 kB
  Total+kin.     5.258       4.772       4.597      -1.069       0.137      -0.061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60541582 eV

  energy  without entropy=     -461.33319616  energy(sigma->0) =     -461.46930599
 
 d Force =-0.1477203E-02[-0.202E-01, 0.172E-01]  d Energy =-0.1462518E-02-0.147E-04
 d Force =-0.8134166E-01[-0.119E+00,-0.432E-01]  d Ewald  =-0.8134052E-01-0.114E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2119


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.605416  see above
  kinetic energy EKIN   =        10.468747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.26 K)
  nose potential ES     =       -10.216550
  nose kinetic   EPS    =         0.008087
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345133 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3769: real time    0.6352
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        801.99        796.68

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0722: real time    6.6917


--------------------------------------- Iteration   1399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1305
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.2509: real time    1.2513
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4272: real time    1.4779

 eigenvalue-minimisations  :   676
 total energy-change (2. order) : 0.5522299E-02  (-0.6674247E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0617103 magnetization 

  free energy =  -0.461599893565E+03  energy without entropy=  -0.461328522396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2280: real time    0.2870
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0722: real time    1.0734
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3935: real time    1.4549

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3136822E-05  (-0.3082836E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0616934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5810
  0.5810

  free energy =  -0.461599896702E+03  energy without entropy=  -0.461328516504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1786: real time    0.2005
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8509: real time    0.8511
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0577: real time    1.0809

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3430796E-07  (-0.8554290E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0616934 magnetization 

  free energy =  -0.461599896668E+03  energy without entropy=  -0.461328524315E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0033
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.61825  -629.67883  -625.17262    -2.55273     1.24992    -0.49800
  Hartree     6.62860     2.56393     7.06920     0.13394     0.46100    -0.18384
  E(xc)    -439.54499  -439.50272  -439.53475    -0.01972    -0.00701     0.03098
  Local      18.37369    28.26408    17.51602    -1.30000    -0.92610     1.28685
  n-local   377.20423   377.20423   377.20423     0.00000     0.00000     0.00000
  augment    17.15313    17.15313    17.15313     0.00000     0.00000     0.00000
  Kinetic   621.93352   620.72930   621.40961     0.02446     0.23447    -0.53986
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.21843     8.82162     7.73332    -3.71405     1.01227     0.09612
  in kB       2.89458     2.76998     2.42826    -1.16621     0.31785     0.03018
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.90 kB
  Total+kin.     5.303       4.772       4.615      -1.074       0.160      -0.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59989667 eV

  energy  without entropy=     -461.32852431  energy(sigma->0) =     -461.46421049
 
 d Force =-0.5523488E-02[-0.245E-01, 0.134E-01]  d Energy =-0.5519150E-02-0.434E-05
 d Force =-0.8554618E-01[-0.124E+00,-0.470E-01]  d Ewald  =-0.8554498E-01-0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2347


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.599897  see above
  kinetic energy EKIN   =        10.519415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.83 K)
  nose potential ES     =       -10.268566
  nose kinetic   EPS    =         0.003595
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345453 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.6659
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        803.05        796.80

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8557: real time    6.5026


--------------------------------------- Iteration   1400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1530
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5227: real time    1.5229
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6987: real time    1.7716

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1008383E-01  (-0.6999017E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0617729 magnetization 

  free energy =  -0.461589812872E+03  energy without entropy=  -0.461319277155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2432: real time    0.3128
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3974: real time    1.4680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5016223E-05  (-0.4988526E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0617626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  0.6721

  free energy =  -0.461589817888E+03  energy without entropy=  -0.461319290414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1820
    SETDIJ:  cpu time    0.0265: real time    0.0374
     EDDAV:  cpu time    0.8633: real time    0.8640
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9772: real time    1.0869

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2630941E-07  (-0.9153722E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0617626 magnetization 

  free energy =  -0.461589817915E+03  energy without entropy=  -0.461319284124E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3355: real time    0.3364
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.3128
    FORHAR:  cpu time    0.2269: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.47360  -629.70078  -625.20468    -2.58250     1.31464    -0.47522
  Hartree     6.70224     2.54001     7.09797     0.11615     0.43044    -0.19297
  E(xc)    -439.54868  -439.50477  -439.54225    -0.01670    -0.00562     0.02895
  Local      18.20335    28.30754    17.45445    -1.17461    -0.83286     1.27487
  n-local   377.24029   377.24029   377.24029     0.00000     0.00000     0.00000
  augment    17.15364    17.15364    17.15364     0.00000     0.00000     0.00000
  Kinetic   621.91998   620.67782   621.50273    -0.02027     0.20650    -0.49029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28574     8.80227     7.79066    -3.67794     1.11311     0.14534
  in kB       2.91572     2.76391     2.44626    -1.15487     0.34951     0.04564
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.92 kB
  Total+kin.     5.343       4.772       4.631      -1.077       0.180      -0.027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58981791 eV

  energy  without entropy=     -461.31928412  energy(sigma->0) =     -461.45455102
 
 d Force =-0.1007870E-01[-0.291E-01, 0.898E-02]  d Energy =-0.1007875E-01 0.567E-07
 d Force =-0.9065001E-01[-0.129E+00,-0.518E-01]  d Ewald  =-0.9064858E-01-0.143E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2160


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0599

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.589818  see above
  kinetic energy EKIN   =        10.542677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.56 K)
  nose potential ES     =       -10.299279
  nose kinetic   EPS    =         0.000822
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345598 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3814: real time    0.6413
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        803.16        796.99

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1038: real time    6.8175


--------------------------------------- Iteration   1401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1435
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5015: real time    1.5017
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6827: real time    1.7408

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1501374E-01  (-0.7563496E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618544 magnetization 

  free energy =  -0.461574804151E+03  energy without entropy=  -0.461305091805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1269: real time    0.1597
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0666: real time    1.0669
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2862: real time    1.3212

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3976152E-05  (-0.3923745E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5874
  0.5874

  free energy =  -0.461574808127E+03  energy without entropy=  -0.461305086087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2742
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    0.8389: real time    0.8394
       DOS:  cpu time    0.0023: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    1.0773: real time    1.1432

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3481136E-07  (-0.8844624E-07)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618477 magnetization 

  free energy =  -0.461574808092E+03  energy without entropy=  -0.461305093621E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.33480  -629.71228  -625.23557    -2.60661     1.36910    -0.45122
  Hartree     6.77563     2.51963     7.12381     0.09711     0.40026    -0.20192
  E(xc)    -439.55227  -439.50636  -439.55064    -0.01378    -0.00399     0.02689
  Local      18.03272    28.33729    17.40027    -1.04886    -0.73896     1.26002
  n-local   377.27547   377.27547   377.27547     0.00000     0.00000     0.00000
  augment    17.15431    17.15431    17.15431     0.00000     0.00000     0.00000
  Kinetic   621.90879   620.63321   621.59464    -0.06370     0.17338    -0.43978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34835     8.78977     7.85079    -3.63584     1.19978     0.19399
  in kB       2.93538     2.75998     2.46514    -1.14165     0.37673     0.06091
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.93 kB
  Total+kin.     5.375       4.770       4.642      -1.078       0.197      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57480809 eV

  energy  without entropy=     -461.30509362  energy(sigma->0) =     -461.43995086
 
 d Force =-0.1502207E-01[-0.342E-01, 0.418E-02]  d Energy =-0.1500982E-01-0.122E-04
 d Force =-0.9640194E-01[-0.135E+00,-0.574E-01]  d Ewald  =-0.9640069E-01-0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2464


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.574808  see above
  kinetic energy EKIN   =        10.537335
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.39 K)
  nose potential ES     =       -10.308114
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345578 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3767: real time    0.6192
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        802.50        796.84

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0274: real time    6.6212


--------------------------------------- Iteration   1402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1775
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1960: real time    1.1962
       DOS:  cpu time    0.0024: real time    0.0180
    CHARGE:  cpu time    0.0599: real time    0.0637
    MIXING:  cpu time    0.0041: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3715: real time    1.4905

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.2016760E-01  (-0.7264497E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0619573 magnetization 

  free energy =  -0.461554640524E+03  energy without entropy=  -0.461285705125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1037: real time    0.1260
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.0691: real time    1.0693
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2659: real time    1.2894

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3020301E-05  (-0.3008736E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0619517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662

  free energy =  -0.461554643544E+03  energy without entropy=  -0.461285711277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2938: real time    0.3071
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8350: real time    0.8354
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1571: real time    1.1725

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.8704774E-08  (-0.5823306E-07)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0619517 magnetization 

  free energy =  -0.461554643553E+03  energy without entropy=  -0.461285708041E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.20261  -629.71353  -625.26401    -2.62463     1.41252    -0.42628
  Hartree     6.84838     2.50312     7.14664     0.07707     0.37060    -0.21067
  E(xc)    -439.55511  -439.50817  -439.55913    -0.01098    -0.00218     0.02484
  Local      17.86220    28.35315    17.35307    -0.92411    -0.64454     1.24284
  n-local   377.30690   377.30690   377.30690     0.00000     0.00000     0.00000
  augment    17.15513    17.15513    17.15513     0.00000     0.00000     0.00000
  Kinetic   621.90068   620.59659   621.68402    -0.10589     0.13507    -0.38947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40408     8.78170     7.91113    -3.58854     1.27147     0.24126
  in kB       2.95288     2.75745     2.48409    -1.12680     0.39924     0.07576
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.94 kB
  Total+kin.     5.397       4.765       4.647      -1.078       0.210       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55464355 eV

  energy  without entropy=     -461.28570804  energy(sigma->0) =     -461.42017580
 
 d Force =-0.2018992E-01[-0.394E-01,-0.974E-03]  d Energy =-0.2016454E-01-0.254E-04
 d Force =-0.1025121E+00[-0.142E+00,-0.634E-01]  d Ewald  =-0.1025106E+00-0.152E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2290


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.554644  see above
  kinetic energy EKIN   =        10.503309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.33 K)
  nose potential ES     =       -10.295204
  nose kinetic   EPS    =         0.001147
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345392 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3778: real time    0.5684
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        802.70        796.68

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.7955: real time    6.3059


--------------------------------------- Iteration   1403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1576
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5734: real time    1.5737
       DOS:  cpu time    0.0024: real time    0.0045
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.7491: real time    1.8308

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2534718E-01  (-0.7623424E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0620699 magnetization 

  free energy =  -0.461529296360E+03  energy without entropy=  -0.461261092881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1289: real time    0.2022
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0711: real time    1.0735
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2929: real time    1.3702

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5827247E-05  (-0.5759929E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0620686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5598
  0.5598

  free energy =  -0.461529302188E+03  energy without entropy=  -0.461261085812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2747: real time    0.3077
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    0.8960: real time    0.9068
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1996: real time    1.2454

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1363605E-07  (-0.1299639E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0620686 magnetization 

  free energy =  -0.461529302174E+03  energy without entropy=  -0.461261095395E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.07773  -629.70489  -625.28883    -2.63622     1.44435    -0.40065
  Hartree     6.92029     2.49027     7.16710     0.05627     0.34156    -0.21925
  E(xc)    -439.55694  -439.51101  -439.56709    -0.00834    -0.00023     0.02285
  Local      17.69225    28.35572    17.31152    -0.80166    -0.54980     1.22392
  n-local   377.34774   377.34774   377.34774     0.00000     0.00000     0.00000
  augment    17.15608    17.15608    17.15608     0.00000     0.00000     0.00000
  Kinetic   621.89538   620.56829   621.77082    -0.14650     0.09211    -0.34021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.46559     8.79071     7.98583    -3.53646     1.32800     0.28667
  in kB       2.97219     2.76028     2.50755    -1.11045     0.41699     0.09001
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.94 kB
  Total+kin.     5.413       4.760       4.650      -1.075       0.221       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52930217 eV

  energy  without entropy=     -461.26109540  energy(sigma->0) =     -461.39519878
 
 d Force =-0.2535722E-01[-0.445E-01,-0.618E-02]  d Energy =-0.2534138E-01-0.158E-04
 d Force =-0.1086866E+00[-0.148E+00,-0.696E-01]  d Ewald  =-0.1086855E+00-0.111E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2249


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0098

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.529302  see above
  kinetic energy EKIN   =        10.441689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.42 K)
  nose potential ES     =       -10.261388
  nose kinetic   EPS    =         0.003977
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345024 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3789: real time    0.6419
    FEWALD:  cpu time    0.0240: real time    0.0296

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        802.85        797.50

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.2690: real time    6.9391


--------------------------------------- Iteration   1404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1359
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5567: real time    1.5571
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7364: real time    1.7927

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3046031E-01  (-0.7497351E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0621964 magnetization 

  free energy =  -0.461498841881E+03  energy without entropy=  -0.461231294513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1899: real time    0.2226
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0594: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3422: real time    1.3754

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4780048E-05  (-0.4744500E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0622008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.461498846661E+03  energy without entropy=  -0.461231304905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1725: real time    0.1891
    SETDIJ:  cpu time    0.0264: real time    0.0276
     EDDAV:  cpu time    0.8626: real time    0.8637
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0637: real time    1.0827

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1284479E-07  (-0.9419960E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0622008 magnetization 

  free energy =  -0.461498846648E+03  energy without entropy=  -0.461231300051E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3330: real time    0.3348
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.96089  -629.68686  -625.30910    -2.64112     1.46417    -0.37456
  Hartree     6.99109     2.48100     7.18552     0.03494     0.31319    -0.22763
  E(xc)    -439.55808  -439.51554  -439.57405    -0.00587     0.00185     0.02098
  Local      17.52355    28.34559    17.27480    -0.68262    -0.45495     1.20384
  n-local   377.39305   377.39305   377.39305     0.00000     0.00000     0.00000
  augment    17.15715    17.15715    17.15715     0.00000     0.00000     0.00000
  Kinetic   621.89327   620.54886   621.85405    -0.18557     0.04492    -0.29306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52765     8.81176     8.06992    -3.48023     1.36917     0.32958
  in kB       2.99168     2.76689     2.53395    -1.09279     0.42992     0.10349
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.94 kB
  Total+kin.     5.423       4.754       4.651      -1.070       0.227       0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49884665 eV

  energy  without entropy=     -461.23130005  energy(sigma->0) =     -461.36507335
 
 d Force =-0.3045955E-01[-0.496E-01,-0.113E-01]  d Energy =-0.3045553E-01-0.402E-05
 d Force =-0.1146098E+00[-0.153E+00,-0.757E-01]  d Ewald  =-0.1146086E+00-0.121E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2426


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.498847  see above
  kinetic energy EKIN   =        10.354520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.71 K)
  nose potential ES     =       -10.208185
  nose kinetic   EPS    =         0.008028
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344483 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.6484
    FEWALD:  cpu time    0.0242: real time    0.0284

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        803.24        797.30

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1488: real time    6.7416


--------------------------------------- Iteration   1405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1619
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4747: real time    1.4754
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6513: real time    1.7358

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3537142E-01  (-0.7349874E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0623429 magnetization 

  free energy =  -0.461463475236E+03  energy without entropy=  -0.461196516364E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3467: real time    0.4118
    SETDIJ:  cpu time    0.0262: real time    0.0277
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5000: real time    1.5664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4240849E-05  (-0.4172607E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0623511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5220
  0.5220

  free energy =  -0.461463479477E+03  energy without entropy=  -0.461196509415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1452: real time    0.1622
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8360: real time    0.8365
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0096: real time    1.0314

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.4314552E-07  (-0.1003246E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0623511 magnetization 

  free energy =  -0.461463479434E+03  energy without entropy=  -0.461196517328E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3393
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.85280  -629.66003  -625.32403    -2.63911     1.47181    -0.34818
  Hartree     7.06063     2.47489     7.20224     0.01336     0.28562    -0.23574
  E(xc)    -439.55940  -439.52202  -439.57985    -0.00352     0.00405     0.01921
  Local      17.35690    28.32379    17.24202    -0.56809    -0.36046     1.18300
  n-local   377.44136   377.44136   377.44136     0.00000     0.00000     0.00000
  augment    17.15837    17.15837    17.15837     0.00000     0.00000     0.00000
  Kinetic   621.89397   620.53819   621.93383    -0.22283    -0.00575    -0.24865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58753     8.84306     8.16244    -3.42020     1.39528     0.36965
  in kB       3.01048     2.77672     2.56300    -1.07394     0.43812     0.11607
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.94 kB
  Total+kin.     5.426       4.748       4.651      -1.063       0.231       0.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46347943 eV

  energy  without entropy=     -461.19651733  energy(sigma->0) =     -461.32999838
 
 d Force =-0.3538424E-01[-0.544E-01,-0.163E-01]  d Energy =-0.3536721E-01-0.170E-04
 d Force =-0.1199869E+00[-0.159E+00,-0.814E-01]  d Ewald  =-0.1199858E+00-0.107E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2460


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.463479  see above
  kinetic energy EKIN   =        10.244729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.30 K)
  nose potential ES     =       -10.137745
  nose kinetic   EPS    =         0.012681
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343814 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5640
    FEWALD:  cpu time    0.0236: real time    0.0569

 real space projection operators:
  total allocation   :       6404.69 KBytes
  max/ min on nodes  :        803.48        797.50

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.1638: real time    6.7547


--------------------------------------- Iteration   1406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1423
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    1.5741: real time    1.5752
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7531: real time    1.8173

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3994382E-01  (-0.7511212E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625114 magnetization 

  free energy =  -0.461423535660E+03  energy without entropy=  -0.461157068534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1978: real time    0.2183
    SETDIJ:  cpu time    0.0262: real time    0.0273
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3506: real time    1.3712

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5049998E-05  (-0.5034678E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6256
  0.6256

  free energy =  -0.461423540710E+03  energy without entropy=  -0.461157080195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1982: real time    0.2170
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8518: real time    0.8520
       DOS:  cpu time    0.0024: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0787: real time    1.0991

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1983153E-07  (-0.9002360E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625233 magnetization 

  free energy =  -0.461423540730E+03  energy without entropy=  -0.461157075050E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3392
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.75419  -629.62508  -625.33305    -2.63009     1.46726    -0.32168
  Hartree     7.12819     2.47185     7.21744    -0.00819     0.25898    -0.24357
  E(xc)    -439.56202  -439.53026  -439.58469    -0.00129     0.00634     0.01754
  Local      17.19370    28.29120    17.21269    -0.45910    -0.26678     1.16188
  n-local   377.49274   377.49274   377.49274     0.00000     0.00000     0.00000
  augment    17.15977    17.15977    17.15977     0.00000     0.00000     0.00000
  Kinetic   621.89772   620.53613   622.00936    -0.25821    -0.05919    -0.20781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64443     8.88486     8.26278    -3.35688     1.40662     0.40636
  in kB       3.02835     2.78984     2.59451    -1.05406     0.44168     0.12760
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.94 kB
  Total+kin.     5.422       4.741       4.649      -1.054       0.231       0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42354073 eV

  energy  without entropy=     -461.15707505  energy(sigma->0) =     -461.29030789
 
 d Force =-0.3995147E-01[-0.589E-01,-0.210E-01]  d Energy =-0.3993870E-01-0.128E-04
 d Force =-0.1245479E+00[-0.163E+00,-0.863E-01]  d Ewald  =-0.1245473E+00-0.504E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2256


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.423541  see above
  kinetic energy EKIN   =        10.116041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.30 K)
  nose potential ES     =       -10.052776
  nose kinetic   EPS    =         0.017255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343020 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.6114
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        803.63        797.54

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1700: real time    6.6755


--------------------------------------- Iteration   1407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1452
    SETDIJ:  cpu time    0.0262: real time    0.0286
     EDDAV:  cpu time    1.5350: real time    1.5357
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7116: real time    1.7812

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.4397047E-01  (-0.7307958E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0627006 magnetization 

  free energy =  -0.461379570237E+03  energy without entropy=  -0.461113509820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1502: real time    0.1801
    SETDIJ:  cpu time    0.0265: real time    0.0275
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0589: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.3022: real time    1.3370

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5317373E-05  (-0.5310754E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0627124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  0.6996

  free energy =  -0.461379575554E+03  energy without entropy=  -0.461113509328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2144: real time    0.2476
    SETDIJ:  cpu time    0.0261: real time    0.0279
     EDDAV:  cpu time    0.9971: real time    0.9985
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2752

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.1709850E-09  (-0.1131672E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0627124 magnetization 

  free energy =  -0.461379575554E+03  energy without entropy=  -0.461113514746E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3326: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.66575  -629.58280  -625.33572    -2.61400     1.45071    -0.29515
  Hartree     7.19395     2.47124     7.23149    -0.02955     0.23333    -0.25115
  E(xc)    -439.56677  -439.53979  -439.58917     0.00082     0.00871     0.01594
  Local      17.03457    28.24927    17.18619    -0.35631    -0.17444     1.14086
  n-local   377.54333   377.54333   377.54333     0.00000     0.00000     0.00000
  augment    17.16131    17.16131    17.16131     0.00000     0.00000     0.00000
  Kinetic   621.90412   620.54206   622.08043    -0.29143    -0.11441    -0.17089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69326     8.93311     8.36635    -3.29049     1.40390     0.43961
  in kB       3.04368     2.80499     2.62703    -1.03321     0.44082     0.13804
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.93 kB
  Total+kin.     5.410       4.733       4.645      -1.043       0.228       0.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37957555 eV

  energy  without entropy=     -461.11351475  energy(sigma->0) =     -461.24654515
 
 d Force =-0.4398977E-01[-0.627E-01,-0.253E-01]  d Energy =-0.4396518E-01-0.246E-04
 d Force =-0.1280441E+00[-0.166E+00,-0.902E-01]  d Ewald  =-0.1280439E+00-0.158E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.379576  see above
  kinetic energy EKIN   =         9.972789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.85 K)
  nose potential ES     =        -9.956452
  nose kinetic   EPS    =         0.021094
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342144 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5885
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        803.20        797.77

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.2737: real time    6.8910


--------------------------------------- Iteration   1408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1374
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5796: real time    1.5799
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    1.7560: real time    1.8201

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4730862E-01  (-0.7148810E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629004 magnetization 

  free energy =  -0.461332266929E+03  energy without entropy=  -0.461066510516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2887: real time    0.3219
    SETDIJ:  cpu time    0.0261: real time    0.0273
     EDDAV:  cpu time    1.0823: real time    1.0827
       DOS:  cpu time    0.0024: real time    0.0045
    CHARGE:  cpu time    0.0599: real time    0.0616
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.4639: real time    1.5009

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6497684E-05  (-0.6481045E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6326
  0.6326

  free energy =  -0.461332273427E+03  energy without entropy=  -0.461066522053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1330: real time    0.1525
    SETDIJ:  cpu time    0.0265: real time    0.0276
     EDDAV:  cpu time    0.9413: real time    0.9417
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1032: real time    1.1266

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4114190E-07  (-0.1126557E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0629135 magnetization 

  free energy =  -0.461332273468E+03  energy without entropy=  -0.461066518671E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3343: real time    0.3453
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.58817  -629.53402  -625.33181    -2.59084     1.42249    -0.26868
  Hartree     7.25649     2.47341     7.24448    -0.05049     0.20881    -0.25844
  E(xc)    -439.57382  -439.54998  -439.59406     0.00276     0.01112     0.01440
  Local      16.88172    28.19848    17.16235    -0.26034    -0.08401     1.12019
  n-local   377.59284   377.59284   377.59284     0.00000     0.00000     0.00000
  augment    17.16294    17.16294    17.16294     0.00000     0.00000     0.00000
  Kinetic   621.91341   620.55554   622.14594    -0.32254    -0.17067    -0.13828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73393     8.98771     8.47119    -3.22144     1.38774     0.46920
  in kB       3.05645     2.82214     2.65995    -1.01153     0.43575     0.14733
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.92 kB
  Total+kin.     5.393       4.725       4.640      -1.029       0.223       0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33227347 eV

  energy  without entropy=     -461.06651867  energy(sigma->0) =     -461.19939607
 
 d Force =-0.4728579E-01[-0.657E-01,-0.289E-01]  d Energy =-0.4730209E-01 0.163E-04
 d Force =-0.1302640E+00[-0.168E+00,-0.930E-01]  d Ewald  =-0.1302644E+00 0.348E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2832


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.332273  see above
  kinetic energy EKIN   =         9.819757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.09 K)
  nose potential ES     =        -9.852306
  nose kinetic   EPS    =         0.023661
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341163 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.7851
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.85        797.42

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.4422: real time    7.2147


--------------------------------------- Iteration   1409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1633
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5412: real time    1.5422
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7177: real time    1.8036

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4975814E-01  (-0.6607018E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631001 magnetization 

  free energy =  -0.461282515290E+03  energy without entropy=  -0.461016973349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.1879
    SETDIJ:  cpu time    0.0263: real time    0.0274
     EDDAV:  cpu time    1.0725: real time    1.0732
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3236: real time    1.3563

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5785555E-05  (-0.5766002E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  0.6025

  free energy =  -0.461282521075E+03  energy without entropy=  -0.461016970933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1827: real time    0.2043
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8843: real time    0.8846
       DOS:  cpu time    0.0022: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.0954: real time    1.1210

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4365120E-08  (-0.1200123E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631130 magnetization 

  free energy =  -0.461282521079E+03  energy without entropy=  -0.461016976891E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3409
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2942: real time    0.2958
    FORHAR:  cpu time    0.2278: real time    0.2329
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.52213  -629.47962  -625.32122    -2.56067     1.38312    -0.24230
  Hartree     7.31663     2.47714     7.25679    -0.07084     0.18550    -0.26543
  E(xc)    -439.58255  -439.56017  -439.60009     0.00452     0.01350     0.01294
  Local      16.73501    28.14123    17.14064    -0.17170     0.00383     1.10002
  n-local   377.64162   377.64162   377.64162     0.00000     0.00000     0.00000
  augment    17.16456    17.16456    17.16456     0.00000     0.00000     0.00000
  Kinetic   621.92539   620.57482   622.20599    -0.35116    -0.22680    -0.10992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76705     9.04808     8.57679    -3.14986     1.35914     0.49531
  in kB       3.06685     2.84109     2.69311    -0.98905     0.42677     0.15553
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.91 kB
  Total+kin.     5.370       4.717       4.634      -1.013       0.214       0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28252108 eV

  energy  without entropy=     -461.01697689  energy(sigma->0) =     -461.14974899
 
 d Force =-0.4976710E-01[-0.679E-01,-0.317E-01]  d Energy =-0.4975239E-01-0.147E-04
 d Force =-0.1310395E+00[-0.168E+00,-0.943E-01]  d Ewald  =-0.1310405E+00 0.103E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2439


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0207

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.282521  see above
  kinetic energy EKIN   =         9.661859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.19 K)
  nose potential ES     =        -9.744115
  nose kinetic   EPS    =         0.024600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340177 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.6921
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        803.16        797.89

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1934: real time    6.8658


--------------------------------------- Iteration   1410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1534
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.5671: real time    1.5674
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7431: real time    1.8198

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5135800E-01  (-0.6389682E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0632923 magnetization 

  free energy =  -0.461231163073E+03  energy without entropy=  -0.460965732256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1458: real time    0.1728
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    1.0721: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0048: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.3120: real time    1.3417

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6421837E-05  (-0.6403692E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0633128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330

  free energy =  -0.461231169495E+03  energy without entropy=  -0.460965741205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1255: real time    0.1600
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.9398: real time    0.9403
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0939: real time    1.1295

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2971456E-07  (-0.1168467E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0633128 magnetization 

  free energy =  -0.461231169525E+03  energy without entropy=  -0.460965738742E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0708: real time    0.0708
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2957
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.46824  -629.42050  -625.30397    -2.52358     1.33319    -0.21604
  Hartree     7.37309     2.48259     7.26871    -0.09042     0.16337    -0.27206
  E(xc)    -439.59204  -439.56992  -439.60759     0.00606     0.01583     0.01162
  Local      16.59650    28.07848    17.12076    -0.09075     0.08851     1.08048
  n-local   377.69429   377.69429   377.69429     0.00000     0.00000     0.00000
  augment    17.16619    17.16619    17.16619     0.00000     0.00000     0.00000
  Kinetic   621.94040   620.59894   622.25981    -0.37732    -0.28202    -0.08597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.79870     9.11859     8.68671    -3.07601     1.31888     0.51803
  in kB       3.07679     2.86323     2.72762    -0.96587     0.41413     0.16266
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.90 kB
  Total+kin.     5.345       4.713       4.630      -0.995       0.203       0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23116952 eV

  energy  without entropy=     -460.96573874  energy(sigma->0) =     -461.09845413
 
 d Force =-0.5135566E-01[-0.691E-01,-0.336E-01]  d Energy =-0.5135155E-01-0.411E-05
 d Force =-0.1302561E+00[-0.166E+00,-0.941E-01]  d Ewald  =-0.1302578E+00 0.168E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2343


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0305

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.231170  see above
  kinetic energy EKIN   =         9.503981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.28 K)
  nose potential ES     =        -9.635775
  nose kinetic   EPS    =         0.023785
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339178 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3777: real time    0.7334
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        804.06        798.09

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1695: real time    6.9147


--------------------------------------- Iteration   1411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.2418
    SETDIJ:  cpu time    0.0262: real time    0.0276
     EDDAV:  cpu time    1.5482: real time    1.5511
       DOS:  cpu time    0.0024: real time    0.0172
    CHARGE:  cpu time    0.0595: real time    0.0669
    MIXING:  cpu time    0.0042: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.7236: real time    1.9162

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5205858E-01  (-0.6937741E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0634935 magnetization 

  free energy =  -0.461179110912E+03  energy without entropy=  -0.460913705492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1508: real time    0.2014
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0484: real time    1.0489
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2928: real time    1.3436

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6468615E-05  (-0.6420063E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0635153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5613
  0.5613

  free energy =  -0.461179117381E+03  energy without entropy=  -0.460913704839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1953: real time    0.2559
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9088: real time    0.9124
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.1325: real time    1.1965

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2099478E-07  (-0.1328848E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0635153 magnetization 

  free energy =  -0.461179117360E+03  energy without entropy=  -0.460913709738E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3357
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2939: real time    0.2996
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.42709  -629.35756  -625.28020    -2.47970     1.27346    -0.18986
  Hartree     7.42646     2.48870     7.28006    -0.10915     0.14258    -0.27827
  E(xc)    -439.60148  -439.57897  -439.61648     0.00734     0.01807     0.01047
  Local      16.46633    28.01253    17.10288    -0.01766     0.16927     1.06155
  n-local   377.74690   377.74690   377.74690     0.00000     0.00000     0.00000
  augment    17.16785    17.16785    17.16785     0.00000     0.00000     0.00000
  Kinetic   621.95856   620.62601   622.30737    -0.40070    -0.33532    -0.06624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82603     9.19396     8.79688    -2.99987     1.26805     0.53765
  in kB       3.08537     2.88690     2.76222    -0.94196     0.39817     0.16882
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.89 kB
  Total+kin.     5.319       4.711       4.627      -0.975       0.190       0.113


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17911736 eV

  energy  without entropy=     -460.91370974  energy(sigma->0) =     -461.04641355
 
 d Force =-0.5204756E-01[-0.695E-01,-0.346E-01]  d Energy =-0.5205217E-01 0.461E-05
 d Force =-0.1278501E+00[-0.163E+00,-0.924E-01]  d Ewald  =-0.1278522E+00 0.208E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2552


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.179117  see above
  kinetic energy EKIN   =         9.350773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.52 K)
  nose potential ES     =        -9.531179
  nose kinetic   EPS    =         0.021329
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338195 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.7671
    FEWALD:  cpu time    0.0235: real time    0.0249

 real space projection operators:
  total allocation   :       6407.85 KBytes
  max/ min on nodes  :        804.49        798.36

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1700: real time    7.0629


--------------------------------------- Iteration   1412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1444
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5059: real time    1.5062
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.6817: real time    1.7471

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.5176127E-01  (-0.6106334E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0636957 magnetization 

  free energy =  -0.461127356110E+03  energy without entropy=  -0.460861884511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3664: real time    0.3852
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0730: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.5320: real time    1.5545

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5471085E-05  (-0.5465629E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.461127361581E+03  energy without entropy=  -0.460861892296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1630: real time    0.2242
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8618: real time    0.8622
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0533: real time    1.1143

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2812931E-07  (-0.9627817E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637159 magnetization 

  free energy =  -0.461127361609E+03  energy without entropy=  -0.460861890175E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0003: 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    32.08851    32.08851    32.08851
  Ewald    -623.39923  -629.29170  -625.25011    -2.42920     1.20475    -0.16372
  Hartree     7.47528     2.49578     7.29135    -0.12686     0.12313    -0.28414
  E(xc)    -439.61047  -439.58736  -439.62629     0.00837     0.02024     0.00948
  Local      16.34677    27.94417    17.08640     0.04744     0.24548     1.04334
  n-local   377.80321   377.80321   377.80321     0.00000     0.00000     0.00000
  augment    17.16949    17.16949    17.16949     0.00000     0.00000     0.00000
  Kinetic   621.98012   620.65485   622.34797    -0.42128    -0.38605    -0.05053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.85367     9.27695     8.91053    -2.92153     1.20754     0.55443
  in kB       3.09405     2.91296     2.79790    -0.91736     0.37917     0.17409
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.88 kB
  Total+kin.     5.293       4.712       4.628      -0.952       0.175       0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12736161 eV

  energy  without entropy=     -460.86189018  energy(sigma->0) =     -460.99462589
 
 d Force =-0.5176467E-01[-0.688E-01,-0.347E-01]  d Energy =-0.5175575E-01-0.892E-05
 d Force =-0.1238121E+00[-0.159E+00,-0.889E-01]  d Ewald  =-0.1238148E+00 0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.3273


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.127362  see above
  kinetic energy EKIN   =         9.206624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.04 K)
  nose potential ES     =        -9.434111
  nose kinetic   EPS    =         0.017571
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337277 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.7151
    FEWALD:  cpu time    0.0233: real time    0.0241

 real space projection operators:
  total allocation   :       6408.67 KBytes
  max/ min on nodes  :        804.41        799.02

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.3930: real time    7.1445


--------------------------------------- Iteration   1413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1515
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6047: real time    1.6051
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    1.7807: real time    1.8624

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.5044791E-01  (-0.6356538E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0638866 magnetization 

  free energy =  -0.461076913671E+03  energy without entropy=  -0.460811300274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1535: real time    0.1853
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0614: real time    1.0650
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3080: real time    1.3398

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7053340E-05  (-0.7041513E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0639003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.461076920724E+03  energy without entropy=  -0.460811302655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1351
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    0.9629: real time    0.9637
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0936: real time    1.1286

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2667730E-07  (-0.1276030E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0639003 magnetization 

  free energy =  -0.461076920751E+03  energy without entropy=  -0.460811306417E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3330: real time    0.3537
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -623.38510  -629.22380  -625.21396    -2.37224     1.12794    -0.13758
  Hartree     7.52058     2.50254     7.30227    -0.14355     0.10511    -0.28957
  E(xc)    -439.61907  -439.59516  -439.63645     0.00915     0.02228     0.00860
  Local      16.23747    27.87595    17.07156     0.10460     0.31640     1.02569
  n-local   377.85004   377.85004   377.85004     0.00000     0.00000     0.00000
  augment    17.17100    17.17100    17.17100     0.00000     0.00000     0.00000
  Kinetic   622.00515   620.68328   622.38143    -0.43883    -0.43335    -0.03833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86856     9.35234     9.01440    -2.84086     1.13838     0.56882
  in kB       3.09872     2.93663     2.83052    -0.89203     0.35745     0.17861
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.87 kB
  Total+kin.     5.265       4.713       4.628      -0.928       0.157       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07692075 eV

  energy  without entropy=     -460.81130642  energy(sigma->0) =     -460.94411358
 
 d Force =-0.5045288E-01[-0.672E-01,-0.337E-01]  d Energy =-0.5044086E-01-0.120E-04
 d Force =-0.1181678E+00[-0.152E+00,-0.839E-01]  d Ewald  =-0.1181710E+00 0.322E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.076921  see above
  kinetic energy EKIN   =         9.075574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.97 K)
  nose potential ES     =        -9.348126
  nose kinetic   EPS    =         0.013030
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336443 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.6689
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6406.84 KBytes
  max/ min on nodes  :        803.59        798.91

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1810: real time    6.8436


--------------------------------------- Iteration   1414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1344
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.6031: real time    1.6033
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7792: real time    1.8338

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4827876E-01  (-0.6818887E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0640516 magnetization 

  free energy =  -0.461028641968E+03  energy without entropy=  -0.460762807757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1105: real time    0.1321
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2869

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7326336E-05  (-0.7295644E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0640725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213

  free energy =  -0.461028649294E+03  energy without entropy=  -0.460762817640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1239
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9063: real time    0.9068
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0232: real time    1.0596

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2844945E-07  (-0.1240007E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0640725 magnetization 

  free energy =  -0.461028649323E+03  energy without entropy=  -0.460762815545E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.38512  -629.15471  -625.17203    -2.30899     1.04401    -0.11133
  Hartree     7.56045     2.50974     7.31335    -0.15904     0.08856    -0.29458
  E(xc)    -439.62749  -439.60242  -439.64639     0.00972     0.02420     0.00780
  Local      16.14117    27.80803    17.05771     0.15373     0.38141     1.00853
  n-local   377.88564   377.88564   377.88564     0.00000     0.00000     0.00000
  augment    17.17242    17.17242    17.17242     0.00000     0.00000     0.00000
  Kinetic   622.03384   620.71038   622.40729    -0.45330    -0.47676    -0.02931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86941     9.41759     9.10650    -2.75788     1.06143     0.58110
  in kB       3.09899     2.95712     2.85944    -0.86597     0.33329     0.18247
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.86 kB
  Total+kin.     5.236       4.714       4.629      -0.903       0.139       0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02864932 eV

  energy  without entropy=     -460.76281554  energy(sigma->0) =     -460.89573243
 
 d Force =-0.4827841E-01[-0.648E-01,-0.318E-01]  d Energy =-0.4827143E-01-0.698E-05
 d Force =-0.1109891E+00[-0.145E+00,-0.772E-01]  d Ewald  =-0.1109930E+00 0.392E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2303


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.028649  see above
  kinetic energy EKIN   =         8.961057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.42 K)
  nose potential ES     =        -9.276461
  nose kinetic   EPS    =         0.008347
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335707 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.7218
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6406.17 KBytes
  max/ min on nodes  :        804.10        798.28

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0600: real time    6.8496


--------------------------------------- Iteration   1415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1254
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5516: real time    1.5533
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7278: real time    1.7736

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.4523943E-01  (-0.6844155E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642145 magnetization 

  free energy =  -0.460983409863E+03  energy without entropy=  -0.460717287750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.3319
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2696: real time    1.4997

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6805903E-05  (-0.6765121E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5617
  0.5617

  free energy =  -0.460983416669E+03  energy without entropy=  -0.460717291392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2949: real time    0.3949
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9015: real time    0.9018
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2250: real time    1.3265

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.1364015E-07  (-0.1285761E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642329 magnetization 

  free energy =  -0.460983416683E+03  energy without entropy=  -0.460717294112E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.39958  -629.08525  -625.12463    -2.23963     0.95396    -0.08492
  Hartree     7.59635     2.51565     7.32448    -0.17329     0.07362    -0.29911
  E(xc)    -439.63586  -439.60902  -439.65573     0.01011     0.02595     0.00703
  Local      16.05702    27.74327    17.04482     0.19490     0.43976     0.99165
  n-local   377.92024   377.92024   377.92024     0.00000     0.00000     0.00000
  augment    17.17374    17.17374    17.17374     0.00000     0.00000     0.00000
  Kinetic   622.06631   620.73404   622.42591    -0.46457    -0.51572    -0.02277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86672     9.48116     9.19733    -2.67247     0.97757     0.59189
  in kB       3.09814     2.97708     2.88796    -0.83916     0.30696     0.18585
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.85 kB
  Total+kin.     5.208       4.719       4.634      -0.875       0.118       0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98341668 eV

  energy  without entropy=     -460.71729411  energy(sigma->0) =     -460.85035540
 
 d Force =-0.4522241E-01[-0.614E-01,-0.291E-01]  d Energy =-0.4523264E-01 0.102E-04
 d Force =-0.1023923E+00[-0.136E+00,-0.691E-01]  d Ewald  =-0.1023963E+00 0.401E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.983417  see above
  kinetic energy EKIN   =         8.866078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.46 K)
  nose potential ES     =        -9.221941
  nose kinetic   EPS    =         0.004203
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335076 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.6483
    FEWALD:  cpu time    0.0235: real time    0.0257

 real space projection operators:
  total allocation   :       6405.20 KBytes
  max/ min on nodes  :        803.79        797.73

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.4618: real time    7.4058


--------------------------------------- Iteration   1416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5500: real time    1.5504
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7263: real time    1.7686

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.4130521E-01  (-0.6410723E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643599 magnetization 

  free energy =  -0.460942111460E+03  energy without entropy=  -0.460675634625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3827: real time    0.6618
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5359: real time    1.8168

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5935389E-05  (-0.5923854E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5992
  0.5992

  free energy =  -0.460942117395E+03  energy without entropy=  -0.460675642306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8415: real time    0.8583
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8845: real time    0.8849
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.7546: real time    1.7720

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1736498E-07  (-0.1077001E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643745 magnetization 

  free energy =  -0.460942117413E+03  energy without entropy=  -0.460675640916E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2951: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2334
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.42870  -629.01619  -625.07206    -2.16433     0.85881    -0.05822
  Hartree     7.62650     2.52118     7.33586    -0.18623     0.06021    -0.30322
  E(xc)    -439.64403  -439.61482  -439.66428     0.01034     0.02747     0.00630
  Local      15.98744    27.68150    17.03266     0.22818     0.49098     0.97499
  n-local   377.94881   377.94881   377.94881     0.00000     0.00000     0.00000
  augment    17.17488    17.17488    17.17488     0.00000     0.00000     0.00000
  Kinetic   622.10267   620.75333   622.43658    -0.47255    -0.55000    -0.01828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.85608     9.53721     9.28096    -2.58459     0.88747     0.60156
  in kB       3.09480     2.99468     2.91422    -0.81156     0.27867     0.18889
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.85 kB
  Total+kin.     5.181       4.725       4.642      -0.846       0.097       0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94211741 eV

  energy  without entropy=     -460.67564092  energy(sigma->0) =     -460.80887916
 
 d Force =-0.4130356E-01[-0.572E-01,-0.254E-01]  d Energy =-0.4129927E-01-0.429E-05
 d Force =-0.9250731E-01[-0.125E+00,-0.596E-01]  d Ewald  =-0.9251156E-01 0.425E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.942117  see above
  kinetic energy EKIN   =         8.793180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.20 K)
  nose potential ES     =        -9.186911
  nose kinetic   EPS    =         0.001247
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334602 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.6036
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6406.60 KBytes
  max/ min on nodes  :        803.95        797.54

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    7.9236: real time    8.6077


--------------------------------------- Iteration   1417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5757: real time    1.5762
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7516: real time    1.7923

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3665540E-01  (-0.7022027E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0644808 magnetization 

  free energy =  -0.460905461990E+03  energy without entropy=  -0.460638572916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1276
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0483: real time    1.0487
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2707

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9317191E-05  (-0.9309678E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0644957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.6363

  free energy =  -0.460905471308E+03  energy without entropy=  -0.460638578951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1310
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9290: real time    0.9297
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0620: real time    1.0897

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4913409E-07  (-0.1482893E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0644957 magnetization 

  free energy =  -0.460905471357E+03  energy without entropy=  -0.460638581181E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.47257  -628.94826  -625.01461    -2.08328     0.75963    -0.03116
  Hartree     7.65259     2.52481     7.34743    -0.19789     0.04839    -0.30679
  E(xc)    -439.65167  -439.61964  -439.67191     0.01041     0.02868     0.00562
  Local      15.93110    27.62509    17.02120     0.25376     0.53454     0.95819
  n-local   377.97820   377.97820   377.97820     0.00000     0.00000     0.00000
  augment    17.17585    17.17585    17.17585     0.00000     0.00000     0.00000
  Kinetic   622.14310   620.76690   622.43950    -0.47708    -0.57927    -0.01517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84511     9.59148     9.36417    -2.49408     0.79197     0.61068
  in kB       3.09136     3.01172     2.94035    -0.78314     0.24868     0.19175
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.85 kB
  Total+kin.     5.159       4.735       4.655      -0.815       0.074       0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90547136 eV

  energy  without entropy=     -460.63858118  energy(sigma->0) =     -460.77202627
 
 d Force =-0.3663477E-01[-0.523E-01,-0.210E-01]  d Energy =-0.3664606E-01 0.113E-04
 d Force =-0.8150637E-01[-0.114E+00,-0.489E-01]  d Ewald  =-0.8151049E-01 0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.905471  see above
  kinetic energy EKIN   =         8.744361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.68 K)
  nose potential ES     =        -9.173170
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334268 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3737: real time    0.5868
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        803.32        797.03

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    6.0262: real time    6.4906


--------------------------------------- Iteration   1418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1260
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5229: real time    1.5240
       DOS:  cpu time    0.0024: real time    0.0096
    CHARGE:  cpu time    0.0597: real time    0.0617
    MIXING:  cpu time    0.0047: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time    1.6992: real time    1.7637

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3131498E-01  (-0.5834412E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645852 magnetization 

  free energy =  -0.460874156326E+03  energy without entropy=  -0.460606794796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1290: real time    0.1559
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0563: real time    1.0565
       DOS:  cpu time    0.0025: real time    0.0045
    CHARGE:  cpu time    0.0592: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2779: real time    1.3112

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5313140E-05  (-0.5291845E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  0.6367

  free energy =  -0.460874161639E+03  energy without entropy=  -0.460606801153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1092
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    0.8479: real time    0.8488
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.9608: real time    0.9842

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2151000E-07  (-0.9440527E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645936 magnetization 

  free energy =  -0.460874161660E+03  energy without entropy=  -0.460606800700E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2937: real time    0.2961
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.53117  -628.88213  -624.95254    -1.99664     0.65749    -0.00365
  Hartree     7.67254     2.52788     7.35925    -0.20823     0.03819    -0.30983
  E(xc)    -439.65844  -439.62344  -439.67851     0.01026     0.02956     0.00504
  Local      15.89046    27.57325    17.01034     0.27183     0.56994     0.94106
  n-local   377.99465   377.99465   377.99465     0.00000     0.00000     0.00000
  augment    17.17661    17.17661    17.17661     0.00000     0.00000     0.00000
  Kinetic   622.18791   620.77400   622.43394    -0.47809    -0.60345    -0.01316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82108     9.62932     9.43226    -2.40087     0.69173     0.61946
  in kB       3.08381     3.02360     2.96172    -0.75387     0.21720     0.19451
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.85 kB
  Total+kin.     5.138       4.745       4.669      -0.783       0.051       0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87416166 eV

  energy  without entropy=     -460.60680070  energy(sigma->0) =     -460.74048118
 
 d Force =-0.3131192E-01[-0.468E-01,-0.158E-01]  d Energy =-0.3130970E-01-0.222E-05
 d Force =-0.6958802E-01[-0.102E+00,-0.373E-01]  d Ewald  =-0.6959182E-01 0.381E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.874162  see above
  kinetic energy EKIN   =         8.721110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.96 K)
  nose potential ES     =        -9.181925
  nose kinetic   EPS    =         0.000863
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334114 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3743: real time    0.5768
    FEWALD:  cpu time    0.0230: real time    0.0292

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        803.83        797.15

    ORTHCH:  cpu time    0.1005: real time    0.1005
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    5.9184: real time    6.4319


--------------------------------------- Iteration   1419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.2658
    SETDIJ:  cpu time    0.0261: real time    0.0450
     EDDAV:  cpu time    1.5266: real time    1.5355
       DOS:  cpu time    0.0025: real time    0.0055
    CHARGE:  cpu time    0.0601: real time    0.0626
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7025: real time    1.9216

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2551152E-01  (-0.5598093E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646636 magnetization 

  free energy =  -0.460848650115E+03  energy without entropy=  -0.460580764006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1131: real time    0.1596
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0573: real time    1.0576
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2635: real time    1.3103

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5278469E-05  (-0.5254614E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.460848655394E+03  energy without entropy=  -0.460580768211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1835: real time    0.2765
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8647: real time    0.8650
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0764: real time    1.1705

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2312572E-07  (-0.9594026E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646699 magnetization 

  free energy =  -0.460848655417E+03  energy without entropy=  -0.460580769330E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.60433  -628.81844  -624.88609    -1.90458     0.55351     0.02438
  Hartree     7.68842     2.52832     7.37148    -0.21727     0.02966    -0.31228
  E(xc)    -439.66405  -439.62620  -439.68386     0.00988     0.03013     0.00455
  Local      15.86368    27.52867    16.99969     0.28261     0.59668     0.92327
  n-local   378.00591   378.00591   378.00591     0.00000     0.00000     0.00000
  augment    17.17719    17.17719    17.17719     0.00000     0.00000     0.00000
  Kinetic   622.23717   620.77327   622.42053    -0.47551    -0.62247    -0.01137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.79250     9.65722     9.49335    -2.30487     0.58751     0.62855
  in kB       3.07484     3.03236     2.98091    -0.72373     0.18448     0.19736
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.85 kB
  Total+kin.     5.119       4.758       4.687      -0.749       0.028       0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84865542 eV

  energy  without entropy=     -460.58076933  energy(sigma->0) =     -460.71471237
 
 d Force =-0.2548040E-01[-0.409E-01,-0.101E-01]  d Energy =-0.2550624E-01 0.258E-04
 d Force =-0.5696932E-01[-0.892E-01,-0.248E-01]  d Ewald  =-0.5697273E-01 0.341E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.848655  see above
  kinetic energy EKIN   =         8.724366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.06 K)
  nose potential ES     =        -9.213749
  nose kinetic   EPS    =         0.003933
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334105 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3731: real time    0.5828
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6404.96 KBytes
  max/ min on nodes  :        803.67        797.23

    ORTHCH:  cpu time    0.1016: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    6.0265: real time    7.0317


--------------------------------------- Iteration   1420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1236
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1871: real time    1.1874
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3628: real time    1.4062

 eigenvalue-minimisations  :   628
 total energy-change (2. order) : 0.1926639E-01  (-0.5329402E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0647222 magnetization 

  free energy =  -0.460829389004E+03  energy without entropy=  -0.460560925362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.1064: real time    1.1066
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3011: real time    1.3191

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2587326E-05  (-0.2569108E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0647205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  0.7686

  free energy =  -0.460829391591E+03  energy without entropy=  -0.460560929047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1136
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8399: real time    0.8400
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9601: real time    0.9827

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.9420546E-08  (-0.5898122E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0647205 magnetization 

  free energy =  -0.460829391582E+03  energy without entropy=  -0.460560928706E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.69175  -628.75776  -624.81547    -1.80729     0.44880     0.05297
  Hartree     7.69788     2.52789     7.38419    -0.22501     0.02283    -0.31422
  E(xc)    -439.66829  -439.62800  -439.68756     0.00930     0.03044     0.00411
  Local      15.85334    27.48978    16.98905     0.28634     0.61437     0.90477
  n-local   378.01411   378.01411   378.01411     0.00000     0.00000     0.00000
  augment    17.17756    17.17756    17.17756     0.00000     0.00000     0.00000
  Kinetic   622.29087   620.76465   622.39867    -0.46933    -0.63641    -0.00958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76224     9.67674     9.54906    -2.20599     0.48003     0.63805
  in kB       3.06534     3.03849     2.99840    -0.69268     0.15073     0.20035
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.86 kB
  Total+kin.     5.106       4.773       4.710      -0.714       0.004       0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82939158 eV

  energy  without entropy=     -460.56092871  energy(sigma->0) =     -460.69516014
 
 d Force =-0.1924050E-01[-0.346E-01,-0.392E-02]  d Energy =-0.1926384E-01 0.233E-04
 d Force =-0.4388841E-01[-0.761E-01,-0.117E-01]  d Ewald  =-0.4389116E-01 0.274E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1951


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.829392  see above
  kinetic energy EKIN   =         8.754566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.00 K)
  nose potential ES     =        -9.268561
  nose kinetic   EPS    =         0.009113
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334274 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3756: real time    0.5321
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6404.84 KBytes
  max/ min on nodes  :        803.12        796.99

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    5.5951: real time    5.9379


--------------------------------------- Iteration   1421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.3144: real time    1.3149
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4899: real time    1.5303

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1277402E-01  (-0.5157619E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647492 magnetization 

  free energy =  -0.460816617569E+03  energy without entropy=  -0.460547527953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0791: real time    1.0794
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2866

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2746657E-05  (-0.2719949E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6111
  0.6111

  free energy =  -0.460816620315E+03  energy without entropy=  -0.460547530944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1100
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8388: real time    0.8391
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9645: real time    0.9770

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1587478E-07  (-0.5907957E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647445 magnetization 

  free energy =  -0.460816620300E+03  energy without entropy=  -0.460547531116E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2282: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.79294  -628.70058  -624.74085    -1.70494     0.34451     0.08215
  Hartree     7.70348     2.52458     7.39743    -0.23145     0.01764    -0.31554
  E(xc)    -439.67096  -439.62889  -439.68910     0.00857     0.03057     0.00366
  Local      15.85670    27.45899    16.97813     0.28320     0.62280     0.88521
  n-local   378.01453   378.01453   378.01453     0.00000     0.00000     0.00000
  augment    17.17775    17.17775    17.17775     0.00000     0.00000     0.00000
  Kinetic   622.34926   620.74733   622.36888    -0.45947    -0.64535    -0.00708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.72633     9.68222     9.59528    -2.10409     0.37016     0.64841
  in kB       3.05406     3.04021     3.01291    -0.66068     0.11623     0.20360
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.87 kB
  Total+kin.     5.095       4.790       4.737      -0.678      -0.020       0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81662030 eV

  energy  without entropy=     -460.54753112  energy(sigma->0) =     -460.68207571
 
 d Force =-0.1274553E-01[-0.281E-01, 0.259E-02]  d Energy =-0.1277128E-01 0.258E-04
 d Force =-0.3060577E-01[-0.629E-01, 0.170E-02]  d Ewald  =-0.3060795E-01 0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.816620  see above
  kinetic energy EKIN   =         8.811584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.77 K)
  nose potential ES     =        -9.345616
  nose kinetic   EPS    =         0.016041
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334612 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5723
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        802.97        796.72

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.7142: real time    6.0628


--------------------------------------- Iteration   1422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.3900: real time    1.3903
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5653: real time    1.6034

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.6111208E-02  (-0.4595456E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647484 magnetization 

  free energy =  -0.460810509107E+03  energy without entropy=  -0.460540749566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0602: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2997545E-05  (-0.2986514E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901

  free energy =  -0.460810512105E+03  energy without entropy=  -0.460540752855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8399: real time    0.8401
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9649: real time    0.9796

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.9865744E-08  (-0.6583845E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647379 magnetization 

  free energy =  -0.460810512095E+03  energy without entropy=  -0.460540753190E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2957: real time    0.2960
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.90725  -628.64734  -624.66238    -1.59772     0.24177     0.11190
  Hartree     7.70307     2.52012     7.41131    -0.23662     0.01420    -0.31627
  E(xc)    -439.67189  -439.62889  -439.68799     0.00773     0.03058     0.00321
  Local      15.87592    27.43452    16.96663     0.27352     0.62153     0.86458
  n-local   378.00524   378.00524   378.00524     0.00000     0.00000     0.00000
  augment    17.17769    17.17769    17.17769     0.00000     0.00000     0.00000
  Kinetic   622.41228   620.72172   622.33050    -0.44595    -0.64950    -0.00370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.68358     9.67156     9.62951    -1.99903     0.25858     0.65972
  in kB       3.04064     3.03686     3.02366    -0.62770     0.08119     0.20715
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.89 kB
  Total+kin.     5.087       4.807       4.766      -0.640      -0.043       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81051209 eV

  energy  without entropy=     -460.54075319  energy(sigma->0) =     -460.67563264
 
 d Force =-0.6109734E-02[-0.215E-01, 0.923E-02]  d Energy =-0.6108205E-02-0.153E-05
 d Force =-0.1739742E-01[-0.499E-01, 0.151E-01]  d Ewald  =-0.1739839E-01 0.967E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.810512  see above
  kinetic energy EKIN   =         8.894743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.35 K)
  nose potential ES     =        -9.443507
  nose kinetic   EPS    =         0.024131
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335145 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5878
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        803.67        796.76

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.7670: real time    6.1448


--------------------------------------- Iteration   1423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1239
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4868: real time    1.4871
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6626: real time    1.7069

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.4863029E-03  (-0.4606981E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0647142 magnetization 

  free energy =  -0.460810998407E+03  energy without entropy=  -0.460540529746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3412950E-05  (-0.3396732E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0647032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.460811001820E+03  energy without entropy=  -0.460540532980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2384: real time    0.2541
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8305: real time    0.8306
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0972: real time    1.1143

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3270998E-08  (-0.6929089E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0647032 magnetization 

  free energy =  -0.460811001824E+03  energy without entropy=  -0.460540532948E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0678
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.03384  -628.59841  -624.58018    -1.48581     0.14174     0.14218
  Hartree     7.69921     2.51267     7.42612    -0.24051     0.01244    -0.31638
  E(xc)    -439.67098  -439.62781  -439.68404     0.00684     0.03047     0.00273
  Local      15.90801    27.41819    16.95403     0.25752     0.61060     0.84268
  n-local   377.99588   377.99588   377.99588     0.00000     0.00000     0.00000
  augment    17.17741    17.17741    17.17741     0.00000     0.00000     0.00000
  Kinetic   622.48012   620.68774   622.28404    -0.42864    -0.64908     0.00114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64431     9.65418     9.66176    -1.89060     0.14616     0.67236
  in kB       3.02831     3.03141     3.03379    -0.59365     0.04589     0.21112
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.90 kB
  Total+kin.     5.085       4.827       4.800      -0.601      -0.065       0.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81100182 eV

  energy  without entropy=     -460.54053295  energy(sigma->0) =     -460.67576739
 
 d Force = 0.4732601E-03[-0.150E-01, 0.160E-01]  d Energy = 0.4897290E-03-0.165E-04
 d Force =-0.4542720E-02[-0.374E-01, 0.283E-01]  d Ewald  =-0.4542963E-02 0.243E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2225


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.811002  see above
  kinetic energy EKIN   =         9.002711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.71 K)
  nose potential ES     =        -9.560181
  nose kinetic   EPS    =         0.032625
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335848 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.6305
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        804.65        797.46

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0005: real time    6.4527


--------------------------------------- Iteration   1424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1237
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4915: real time    1.4918
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6677: real time    1.7108

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.6842051E-02  (-0.4744202E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0646601 magnetization 

  free energy =  -0.460817843871E+03  energy without entropy=  -0.460546633711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2035: real time    0.2170
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    1.0583: real time    1.0585
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.3548: real time    1.3717

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3047841E-05  (-0.3009314E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0646470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.6624

  free energy =  -0.460817846919E+03  energy without entropy=  -0.460546635486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1279: real time    0.1415
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8407: real time    0.8411
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9966: real time    1.0109

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5828497E-08  (-0.6032397E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0646470 magnetization 

  free energy =  -0.460817846913E+03  energy without entropy=  -0.460546636654E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.17167  -628.55407  -624.49437    -1.36943     0.04559     0.17288
  Hartree     7.68956     2.50422     7.44157    -0.24315     0.01236    -0.31587
  E(xc)    -439.66829  -439.62534  -439.67747     0.00589     0.03017     0.00223
  Local      15.95502    27.40764    16.94050     0.23555     0.58989     0.81962
  n-local   377.98243   377.98243   377.98243     0.00000     0.00000     0.00000
  augment    17.17696    17.17696    17.17696     0.00000     0.00000     0.00000
  Kinetic   622.55265   620.64629   622.22915    -0.40759    -0.64439     0.00739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60518     9.62664     9.68728    -1.77873     0.03361     0.68625
  in kB       3.01602     3.02276     3.04180    -0.55852     0.01055     0.21548
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.92 kB
  Total+kin.     5.087       4.850       4.838      -0.561      -0.087       0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81784691 eV

  energy  without entropy=     -460.54663665  energy(sigma->0) =     -460.68224178
 
 d Force = 0.6851695E-02[-0.878E-02, 0.225E-01]  d Energy = 0.6845090E-02 0.661E-05
 d Force = 0.7670936E-02[-0.256E-01, 0.410E-01]  d Ewald  = 0.7671678E-02-0.743E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.817847  see above
  kinetic energy EKIN   =         9.133490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.77 K)
  nose potential ES     =        -9.692972
  nose kinetic   EPS    =         0.040660
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336669 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3758: real time    0.6293
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        804.14        797.15

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0063: real time    6.4490


--------------------------------------- Iteration   1425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1265
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4118: real time    1.4121
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5876: real time    1.6341

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.1286817E-01  (-0.4935333E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645905 magnetization 

  free energy =  -0.460830715086E+03  energy without entropy=  -0.460558738287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2069: real time    0.2759
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0591: real time    1.0596
       DOS:  cpu time    0.0024: real time    0.0056
    CHARGE:  cpu time    0.0596: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.3585: real time    1.4347

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2947608E-05  (-0.2939048E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6947
  0.6947

  free energy =  -0.460830718033E+03  energy without entropy=  -0.460558741888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1374: real time    0.1628
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8199: real time    0.8205
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9856: real time    1.0123

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1115313E-07  (-0.5887708E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0645671 magnetization 

  free energy =  -0.460830718044E+03  energy without entropy=  -0.460558741531E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.31948  -628.51455  -624.40502    -1.24881    -0.04552     0.20385
  Hartree     7.67721     2.49279     7.45834    -0.24463     0.01396    -0.31468
  E(xc)    -439.66410  -439.62114  -439.66893     0.00485     0.02961     0.00170
  Local      16.01311    27.40452    16.92513     0.20794     0.55950     0.79529
  n-local   377.95906   377.95906   377.95906     0.00000     0.00000     0.00000
  augment    17.17631    17.17631    17.17631     0.00000     0.00000     0.00000
  Kinetic   622.62979   620.59819   622.16618    -0.38262    -0.63575     0.01550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56041     9.58369     9.69959    -1.66327    -0.07820     0.70165
  in kB       3.00196     3.00927     3.04567    -0.52227    -0.02456     0.22032
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.95 kB
  Total+kin.     5.091       4.872       4.877      -0.519      -0.107       0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83071804 eV

  energy  without entropy=     -460.55874153  energy(sigma->0) =     -460.69472979
 
 d Force = 0.1287033E-01[-0.303E-02, 0.288E-01]  d Energy = 0.1287113E-01-0.801E-06
 d Force = 0.1895435E-01[-0.149E-01, 0.528E-01]  d Ewald  = 0.1895646E-01-0.212E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1941


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.830718  see above
  kinetic energy EKIN   =         9.284387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.46 K)
  nose potential ES     =        -9.838653
  nose kinetic   EPS    =         0.047364
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337620 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3742: real time    0.5660
    FEWALD:  cpu time    0.0231: real time    0.0238

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.55        797.77

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.9048: real time    6.3447


--------------------------------------- Iteration   1426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.3905: real time    1.3907
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    1.5665: real time    1.6127

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.1841542E-01  (-0.5103220E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0644850 magnetization 

  free energy =  -0.460849133456E+03  energy without entropy=  -0.460576378040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1216
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2399: real time    1.2751

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3564154E-05  (-0.3523065E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0644570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5795
  0.5795

  free energy =  -0.460849137020E+03  energy without entropy=  -0.460576380961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8403: real time    0.8406
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9684: real time    0.9925

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.7468316E-08  (-0.7996215E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0644570 magnetization 

  free energy =  -0.460849137013E+03  energy without entropy=  -0.460576382055E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.47582  -628.48002  -624.31226    -1.12420    -0.13046     0.23487
  Hartree     7.65996     2.48041     7.47576    -0.24496     0.01726    -0.31291
  E(xc)    -439.65891  -439.61498  -439.65923     0.00368     0.02874     0.00119
  Local      16.08388    27.40613    16.90846     0.17507     0.51954     0.77000
  n-local   377.93283   377.93283   377.93283     0.00000     0.00000     0.00000
  augment    17.17540    17.17540    17.17540     0.00000     0.00000     0.00000
  Kinetic   622.71105   620.54480   622.09493    -0.35385    -0.62339     0.02526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.51689     9.53308     9.70440    -1.54425    -0.18832     0.71841
  in kB       2.98830     2.99338     3.04718    -0.48489    -0.05913     0.22558
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.97 kB
  Total+kin.     5.098       4.896       4.919      -0.476      -0.125       0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84913701 eV

  energy  without entropy=     -460.57638205  energy(sigma->0) =     -460.71275953
 
 d Force = 0.1840492E-01[ 0.230E-02, 0.345E-01]  d Energy = 0.1841897E-01-0.141E-04
 d Force = 0.2904077E-01[-0.544E-02, 0.635E-01]  d Ewald  = 0.2904426E-01-0.349E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.849137  see above
  kinetic energy EKIN   =         9.451997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.67 K)
  nose potential ES     =        -9.993499
  nose kinetic   EPS    =         0.051955
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338684 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5876
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        803.01        798.91

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    5.7609: real time    6.1791


--------------------------------------- Iteration   1427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4554: real time    1.4556
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6306: real time    1.6706

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.2327239E-01  (-0.5221751E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0643449 magnetization 

  free energy =  -0.460872409412E+03  energy without entropy=  -0.460598874659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0609: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3218243E-05  (-0.3207438E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0643169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

  free energy =  -0.460872412630E+03  energy without entropy=  -0.460598878540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8173: real time    0.8177
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9468: real time    0.9681

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1592798E-07  (-0.6013829E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0643169 magnetization 

  free energy =  -0.460872412646E+03  energy without entropy=  -0.460598878202E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.63903  -628.45053  -624.21622    -0.99587    -0.20812     0.26567
  Hartree     7.64068     2.46557     7.49471    -0.24418     0.02209    -0.31056
  E(xc)    -439.65338  -439.60696  -439.64910     0.00237     0.02755     0.00069
  Local      16.16335    27.41352    16.88938     0.13732     0.47044     0.74385
  n-local   377.90535   377.90535   377.90535     0.00000     0.00000     0.00000
  augment    17.17425    17.17425    17.17425     0.00000     0.00000     0.00000
  Kinetic   622.79611   620.48751   622.01586    -0.32116    -0.60759     0.03699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.47584     9.47721     9.70273    -1.42152    -0.29563     0.73664
  in kB       2.97541     2.97584     3.04665    -0.44636    -0.09283     0.23130
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.00 kB
  Total+kin.     5.108       4.921       4.962      -0.432      -0.142       0.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87241265 eV

  energy  without entropy=     -460.59887820  energy(sigma->0) =     -460.73564542
 
 d Force = 0.2325186E-01[ 0.673E-02, 0.398E-01]  d Energy = 0.2327563E-01-0.238E-04
 d Force = 0.3767540E-01[ 0.247E-02, 0.729E-01]  d Ewald  = 0.3768016E-01-0.476E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.872413  see above
  kinetic energy EKIN   =         9.632116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.26 K)
  nose potential ES     =       -10.153373
  nose kinetic   EPS    =         0.053837
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339833 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5945
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.12        797.97

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    5.8103: real time    6.2114


--------------------------------------- Iteration   1428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.2320: real time    1.2323
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4078: real time    1.4467

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.2718539E-01  (-0.5406023E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0641888 magnetization 

  free energy =  -0.460899598015E+03  energy without entropy=  -0.460625300486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0601: real time    1.0605
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2436: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2669700E-05  (-0.2618530E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0641646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5813
  0.5813

  free energy =  -0.460899600685E+03  energy without entropy=  -0.460625302766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1085
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8280: real time    0.8284
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9525: real time    0.9657

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2122488E-07  (-0.6839210E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0641646 magnetization 

  free energy =  -0.460899600664E+03  energy without entropy=  -0.460625303341E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3330: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.80727  -628.42610  -624.11706    -0.86413    -0.27744     0.29590
  Hartree     7.61777     2.45003     7.51457    -0.24237     0.02845    -0.30768
  E(xc)    -439.64809  -439.59760  -439.63894     0.00086     0.02606     0.00022
  Local      16.25220    27.42422    16.86823     0.09521     0.41256     0.71721
  n-local   377.86465   377.86465   377.86465     0.00000     0.00000     0.00000
  augment    17.17299    17.17299    17.17299     0.00000     0.00000     0.00000
  Kinetic   622.88466   620.42834   621.92940    -0.28469    -0.58859     0.05027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42542     9.40504     9.68236    -1.29511    -0.39896     0.75591
  in kB       2.95958     2.95318     3.04026    -0.40667    -0.12527     0.23736
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.02 kB
  Total+kin.     5.117       4.944       5.003      -0.387      -0.157       0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89960066 eV

  energy  without entropy=     -460.62530334  energy(sigma->0) =     -460.76245200
 
 d Force = 0.2718386E-01[ 0.103E-01, 0.441E-01]  d Energy = 0.2718802E-01-0.416E-05
 d Force = 0.4463157E-01[ 0.865E-02, 0.806E-01]  d Ewald  = 0.4463772E-01-0.614E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.899601  see above
  kinetic energy EKIN   =         9.819734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.09 K)
  nose potential ES     =       -10.313831
  nose kinetic   EPS    =         0.052693
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341006 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.6065
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        803.83        798.16

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.5835: real time    6.0015


--------------------------------------- Iteration   1429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.3740: real time    1.3744
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5497: real time    1.5919

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.3013966E-01  (-0.5824317E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0640374 magnetization 

  free energy =  -0.460929740344E+03  energy without entropy=  -0.460654712515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0565: real time    1.0568
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2325: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3720788E-05  (-0.3701799E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0640059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792

  free energy =  -0.460929744065E+03  energy without entropy=  -0.460654717467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9069: real time    0.9073
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0339: real time    1.0529

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2416073E-07  (-0.8098936E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0640059 magnetization 

  free energy =  -0.460929744089E+03  energy without entropy=  -0.460654716824E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.97854  -628.40665  -624.01496    -0.72934    -0.33744     0.32515
  Hartree     7.59398     2.43268     7.53583    -0.23956     0.03623    -0.30427
  E(xc)    -439.64355  -439.58787  -439.62888    -0.00090     0.02433    -0.00025
  Local      16.34619    27.43884    16.84428     0.04922     0.34646     0.69029
  n-local   377.83430   377.83430   377.83430     0.00000     0.00000     0.00000
  augment    17.17168    17.17168    17.17168     0.00000     0.00000     0.00000
  Kinetic   622.97643   620.36889   621.83608    -0.24441    -0.56662     0.06521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.38900     9.34038     9.66684    -1.16500    -0.49705     0.77613
  in kB       2.94814     2.93287     3.03538    -0.36581    -0.15607     0.24370
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.05 kB
  Total+kin.     5.129       4.970       5.047      -0.342      -0.169       0.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92974409 eV

  energy  without entropy=     -460.65471682  energy(sigma->0) =     -460.79223046
 
 d Force = 0.3013279E-01[ 0.128E-01, 0.475E-01]  d Energy = 0.3014343E-01-0.106E-04
 d Force = 0.4973042E-01[ 0.129E-01, 0.865E-01]  d Ewald  = 0.4973745E-01-0.704E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.929744  see above
  kinetic energy EKIN   =        10.009249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.98 K)
  nose potential ES     =       -10.470244
  nose kinetic   EPS    =         0.048544
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342196 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5893
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        804.61        798.12

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.8092: real time    6.2241


--------------------------------------- Iteration   1430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5686: real time    1.5690
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7442: real time    1.7839

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3201754E-01  (-0.6441085E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0638771 magnetization 

  free energy =  -0.460961761609E+03  energy without entropy=  -0.460686056186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1233
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2774

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5523520E-05  (-0.5490237E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0638487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  0.7062

  free energy =  -0.460961767132E+03  energy without entropy=  -0.460686063074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1240
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8951: real time    0.8955
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0270: real time    1.0477

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3846117E-07  (-0.1028207E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0638487 magnetization 

  free energy =  -0.460961767171E+03  energy without entropy=  -0.460686062715E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.15073  -628.39207  -623.91021    -0.59190    -0.38728     0.35295
  Hartree     7.56780     2.41526     7.55797    -0.23587     0.04535    -0.30050
  E(xc)    -439.63995  -439.57873  -439.61876    -0.00295     0.02246    -0.00074
  Local      16.44556    27.45498    16.81773     0.00007     0.27284     0.66374
  n-local   377.80439   377.80439   377.80439     0.00000     0.00000     0.00000
  augment    17.17040    17.17040    17.17040     0.00000     0.00000     0.00000
  Kinetic   623.07090   620.31114   621.73660    -0.20066    -0.54191     0.08121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35687     9.27387     9.64663    -1.03131    -0.58855     0.79667
  in kB       2.93805     2.91199     3.02904    -0.32383    -0.18480     0.25015
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.08 kB
  Total+kin.     5.142       4.995       5.090      -0.295      -0.178       0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96176717 eV

  energy  without entropy=     -460.68606271  energy(sigma->0) =     -460.82391494
 
 d Force = 0.3202779E-01[ 0.143E-01, 0.498E-01]  d Energy = 0.3202308E-01 0.471E-05
 d Force = 0.5284613E-01[ 0.152E-01, 0.905E-01]  d Ewald  = 0.5285436E-01-0.822E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.961767  see above
  kinetic energy EKIN   =        10.194577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.74 K)
  nose potential ES     =       -10.617937
  nose kinetic   EPS    =         0.041780
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343346 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3736: real time    0.5715
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        804.69        798.75

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9884: real time    6.3943


--------------------------------------- Iteration   1431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5774: real time    1.5801
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7533: real time    1.7965

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3292374E-01  (-0.6894230E-04)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0637224 magnetization 

  free energy =  -0.460994690870E+03  energy without entropy=  -0.460718380748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1221
    SETDIJ:  cpu time    0.0260: real time    0.0466
     EDDAV:  cpu time    1.0460: real time    1.0642
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2346: real time    1.3004

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6445774E-05  (-0.6418606E-05)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0636879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5984
  0.5984

  free energy =  -0.460994697316E+03  energy without entropy=  -0.460718388194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    0.9166: real time    0.9169
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0471: real time    1.0642

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3986952E-07  (-0.1202951E-06)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0636879 magnetization 

  free energy =  -0.460994697356E+03  energy without entropy=  -0.460718387811E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2262: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.32160  -628.38220  -623.80314    -0.45221    -0.42618     0.37877
  Hartree     7.54231     2.39640     7.58163    -0.23132     0.05571    -0.29637
  E(xc)    -439.63736  -439.57089  -439.60833    -0.00527     0.02051    -0.00128
  Local      16.54537    27.47360    16.78781    -0.05177     0.19249     0.63786
  n-local   377.77340   377.77340   377.77340     0.00000     0.00000     0.00000
  augment    17.16911    17.16911    17.16911     0.00000     0.00000     0.00000
  Kinetic   623.16784   620.25680   621.63132    -0.15352    -0.51467     0.09827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32758     9.20472     9.62030    -0.89409    -0.67215     0.81725
  in kB       2.92886     2.89028     3.02077    -0.28074    -0.21105     0.25662
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.10 kB
  Total+kin.     5.154       5.018       5.130      -0.247      -0.184       0.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99469736 eV

  energy  without entropy=     -460.71838781  energy(sigma->0) =     -460.85654258
 
 d Force = 0.3292076E-01[ 0.148E-01, 0.510E-01]  d Energy = 0.3293019E-01-0.942E-05
 d Force = 0.5392123E-01[ 0.155E-01, 0.924E-01]  d Ewald  = 0.5393039E-01-0.915E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2189


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.994697  see above
  kinetic energy EKIN   =        10.369448
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.17 K)
  nose potential ES     =       -10.752337
  nose kinetic   EPS    =         0.033136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344450 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3746: real time    0.5763
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        804.69        797.66

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0187: real time    6.4869


--------------------------------------- Iteration   1432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1303
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4401: real time    1.4407
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6242: real time    1.6653

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.3277397E-01  (-0.7590587E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0635548 magnetization 

  free energy =  -0.461027471290E+03  energy without entropy=  -0.460750647835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1029: real time    1.1034
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2963: real time    1.3175

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4641929E-05  (-0.4606008E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0635245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  0.6760

  free energy =  -0.461027475932E+03  energy without entropy=  -0.460750654190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1280
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9613: real time    0.9629
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0883: real time    1.1185

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1118360E-07  (-0.1006907E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0635245 magnetization 

  free energy =  -0.461027475943E+03  energy without entropy=  -0.460750653270E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.48893  -628.37683  -623.69416    -0.31077    -0.45358     0.40204
  Hartree     7.51594     2.37819     7.60604    -0.22603     0.06717    -0.29196
  E(xc)    -439.63570  -439.56452  -439.59748    -0.00776     0.01851    -0.00187
  Local      16.64565    27.49190    16.75515    -0.10552     0.10643     0.61327
  n-local   377.72861   377.72861   377.72861     0.00000     0.00000     0.00000
  augment    17.16780    17.16780    17.16780     0.00000     0.00000     0.00000
  Kinetic   623.26678   620.20773   621.52077    -0.10336    -0.48509     0.11569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28866     9.12140     9.57525    -0.75343    -0.74656     0.83717
  in kB       2.91663     2.86412     3.00662    -0.23658    -0.23442     0.26287
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.12 kB
  Total+kin.     5.159       5.033       5.163      -0.200      -0.187       0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02747594 eV

  energy  without entropy=     -460.75065327  energy(sigma->0) =     -460.88906461
 
 d Force = 0.3274429E-01[ 0.142E-01, 0.513E-01]  d Energy = 0.3277859E-01-0.343E-04
 d Force = 0.5296409E-01[ 0.137E-01, 0.922E-01]  d Ewald  = 0.5297400E-01-0.991E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.027476  see above
  kinetic energy EKIN   =        10.527501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.08 K)
  nose potential ES     =       -10.869131
  nose kinetic   EPS    =         0.023626
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345480 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6201
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        804.65        796.37

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0022: real time    6.4767


--------------------------------------- Iteration   1433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1229
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5306: real time    1.5312
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7068: real time    1.7541

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.3147401E-01  (-0.8492638E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0633993 magnetization 

  free energy =  -0.461058949945E+03  energy without entropy=  -0.460781724008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1356
    SETDIJ:  cpu time    0.0260: real time    0.0271
     EDDAV:  cpu time    1.0605: real time    1.0613
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2349: real time    1.2878

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4946906E-05  (-0.4906768E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0633763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483

  free energy =  -0.461058954892E+03  energy without entropy=  -0.460781729143E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1114
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8511: real time    0.8514
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.9776: real time    0.9941

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1450508E-07  (-0.9759465E-07)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0633763 magnetization 

  free energy =  -0.461058954906E+03  energy without entropy=  -0.460781729080E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65049  -628.37572  -623.58380    -0.16805    -0.46907     0.42218
  Hartree     7.49126     2.35954     7.63138    -0.22004     0.07961    -0.28744
  E(xc)    -439.63488  -439.55929  -439.58647    -0.01037     0.01642    -0.00250
  Local      16.74195    27.51050    16.71971    -0.16063     0.01571     0.59049
  n-local   377.69504   377.69504   377.69504     0.00000     0.00000     0.00000
  augment    17.16659    17.16659    17.16659     0.00000     0.00000     0.00000
  Kinetic   623.36771   620.16568   621.40555    -0.05039    -0.45333     0.13337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26569     9.05085     9.53650    -0.60948    -0.81067     0.85610
  in kB       2.90942     2.84196     2.99446    -0.19138    -0.25455     0.26881
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.14 kB
  Total+kin.     5.165       5.048       5.194      -0.151      -0.188       0.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05895491 eV

  energy  without entropy=     -460.78172908  energy(sigma->0) =     -460.92034199
 
 d Force = 0.3146722E-01[ 0.126E-01, 0.503E-01]  d Energy = 0.3147896E-01-0.117E-04
 d Force = 0.5006892E-01[ 0.101E-01, 0.900E-01]  d Ewald  = 0.5007903E-01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2491


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.058955  see above
  kinetic energy EKIN   =        10.662594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.28 K)
  nose potential ES     =       -10.964422
  nose kinetic   EPS    =         0.014433
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346351 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6304
    FEWALD:  cpu time    0.0238: real time    0.0257

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        803.83        796.76

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.8978: real time    6.4233


--------------------------------------- Iteration   1434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1220
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.2218: real time    1.2221
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.3987: real time    1.4397

 eigenvalue-minimisations  :   652
 total energy-change (2. order) :-0.2929279E-01  (-0.9075664E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0632669 magnetization 

  free energy =  -0.461088247679E+03  energy without entropy=  -0.460810741518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0725: real time    1.0730
       DOS:  cpu time    0.0024: real time    0.0046
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2666: real time    1.2879

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2930422E-05  (-0.2897539E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0632400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535

  free energy =  -0.461088250609E+03  energy without entropy=  -0.460810746654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8572: real time    0.8575
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9712: real time    1.0023

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.2491106E-07  (-0.6789137E-07)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0632400 magnetization 

  free energy =  -0.461088250585E+03  energy without entropy=  -0.460810744762E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80412  -628.37863  -623.47266    -0.02462    -0.47243     0.43857
  Hartree     7.46703     2.34211     7.65716    -0.21350     0.09292    -0.28301
  E(xc)    -439.63486  -439.55462  -439.57603    -0.01300     0.01421    -0.00309
  Local      16.83408    27.52700    16.68216    -0.21622    -0.07851     0.57023
  n-local   377.66589   377.66589   377.66589     0.00000     0.00000     0.00000
  augment    17.16545    17.16545    17.16545     0.00000     0.00000     0.00000
  Kinetic   623.46989   620.13241   621.28615     0.00474    -0.41962     0.15061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25186     8.98812     9.49663    -0.46260    -0.86343     0.87331
  in kB       2.90508     2.82226     2.98194    -0.14526    -0.27112     0.27422
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.15 kB
  Total+kin.     5.168       5.059       5.220      -0.103      -0.185       0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08825058 eV

  energy  without entropy=     -460.81074476  energy(sigma->0) =     -460.94949767
 
 d Force = 0.2923679E-01[ 0.101E-01, 0.484E-01]  d Energy = 0.2929568E-01-0.589E-04
 d Force = 0.4539942E-01[ 0.486E-02, 0.859E-01]  d Ewald  = 0.4540987E-01-0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088251  see above
  kinetic energy EKIN   =        10.769268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.60 K)
  nose potential ES     =       -11.034879
  nose kinetic   EPS    =         0.006762
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347099 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5983
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6395.82 KBytes
  max/ min on nodes  :        803.36        795.90

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.6200: real time    6.0470


--------------------------------------- Iteration   1435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1221
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4315: real time    1.4318
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6068: real time    1.6499

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.2618235E-01  (-0.9776445E-04)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0631422 magnetization 

  free energy =  -0.461114432963E+03  energy without entropy=  -0.460836781562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1092: real time    0.1335
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0505: real time    1.0509
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2819

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4105057E-05  (-0.4068056E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0631212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261

  free energy =  -0.461114437068E+03  energy without entropy=  -0.460836785985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1626: real time    0.1940
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9312: real time    0.9316
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1221: real time    1.1534

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.3366949E-08  (-0.8916725E-07)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0631212 magnetization 

  free energy =  -0.461114437064E+03  energy without entropy=  -0.460836786267E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.94783  -628.38535  -623.36144     0.11895    -0.46367     0.45063
  Hartree     7.44581     2.32482     7.68332    -0.20640     0.10692    -0.27866
  E(xc)    -439.63540  -439.54990  -439.56701    -0.01560     0.01189    -0.00354
  Local      16.91762    27.54204    16.64299    -0.27172    -0.17495     0.55281
  n-local   377.63449   377.63449   377.63449     0.00000     0.00000     0.00000
  augment    17.16446    17.16446    17.16446     0.00000     0.00000     0.00000
  Kinetic   623.57321   620.10947   621.16295     0.06165    -0.38419     0.16721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24087     8.92854     9.44826    -0.31313    -0.90400     0.88846
  in kB       2.90163     2.80356     2.96675    -0.09832    -0.28385     0.27897
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.16 kB
  Total+kin.     5.165       5.064       5.237      -0.054      -0.179       0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11443706 eV

  energy  without entropy=     -460.83678627  energy(sigma->0) =     -460.97561167
 
 d Force = 0.2616337E-01[ 0.675E-02, 0.456E-01]  d Energy = 0.2618648E-01-0.231E-04
 d Force = 0.3919217E-01[-0.183E-02, 0.802E-01]  d Ewald  = 0.3920261E-01-0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.114437  see above
  kinetic energy EKIN   =        10.843005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.89 K)
  nose potential ES     =       -11.077872
  nose kinetic   EPS    =         0.001689
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347614 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3777: real time    0.6048
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.82 KBytes
  max/ min on nodes  :        802.97        795.35

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    5.9672: real time    6.4147


--------------------------------------- Iteration   1436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1321
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5680: real time    1.5684
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7440: real time    1.7968

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2235124E-01  (-0.1048665E-03)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0630387 magnetization 

  free energy =  -0.461136788304E+03  energy without entropy=  -0.460859132986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0276
     EDDAV:  cpu time    1.0612: real time    1.0614
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2571: real time    1.2775

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6992993E-05  (-0.6959772E-05)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0630229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.6274

  free energy =  -0.461136795297E+03  energy without entropy=  -0.460859143228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9129: real time    0.9131
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0413: real time    1.0594

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4728099E-07  (-0.1311293E-06)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0630229 magnetization 

  free energy =  -0.461136795344E+03  energy without entropy=  -0.460859141428E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0666
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3334: real time    0.3337
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.07979  -628.39566  -623.25092     0.26205    -0.44298     0.45781
  Hartree     7.42622     2.30948     7.70919    -0.19875     0.12152    -0.27454
  E(xc)    -439.63618  -439.54482  -439.56018    -0.01804     0.00947    -0.00379
  Local      16.99259    27.55335    16.60328    -0.32646    -0.27238     0.53882
  n-local   377.61385   377.61385   377.61385     0.00000     0.00000     0.00000
  augment    17.16365    17.16365    17.16365     0.00000     0.00000     0.00000
  Kinetic   623.67708   620.09794   621.03671     0.11954    -0.34723     0.18257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24592     8.88630     9.40410    -0.16166    -0.93160     0.90087
  in kB       2.90322     2.79029     2.95288    -0.05076    -0.29252     0.28287
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.16 kB
  Total+kin.     5.161       5.067       5.248      -0.006      -0.171       0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13679534 eV

  energy  without entropy=     -460.85914143  energy(sigma->0) =     -460.99796839
 
 d Force = 0.2232206E-01[ 0.268E-02, 0.420E-01]  d Energy = 0.2235828E-01-0.362E-04
 d Force = 0.3174630E-01[-0.963E-02, 0.731E-01]  d Ewald  = 0.3175653E-01-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2171


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.136795  see above
  kinetic energy EKIN   =        10.880454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.05 K)
  nose potential ES     =       -11.091582
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347919 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6216
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6395.82 KBytes
  max/ min on nodes  :        803.20        795.12

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0333: real time    6.4830


--------------------------------------- Iteration   1437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1206
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.4457: real time    1.4463
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.6219: real time    1.6640

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1793357E-01  (-0.1054009E-03)
 number of electron     249.9999967 magnetization 
 augmentation part        2.0629605 magnetization 

  free energy =  -0.461154728864E+03  energy without entropy=  -0.460877217583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1050
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0498: real time    1.0503
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2355: real time    1.2514

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3682565E-05  (-0.3652048E-05)
 number of electron     249.9999967 magnetization 
 augmentation part        2.0629530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.461154732547E+03  energy without entropy=  -0.460877221655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1141
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8422: real time    0.8425
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9663: real time    0.9839

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3378318E-08  (-0.7323577E-07)
 number of electron     249.9999967 magnetization 
 augmentation part        2.0629530 magnetization 

  free energy =  -0.461154732550E+03  energy without entropy=  -0.460877221889E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.19848  -628.40938  -623.14196     0.40407    -0.41077     0.45959
  Hartree     7.41075     2.29495     7.73450    -0.19064     0.13661    -0.27084
  E(xc)    -439.63691  -439.53962  -439.55585    -0.02028     0.00697    -0.00384
  Local      17.05493    27.56205    16.56393    -0.37976    -0.36961     0.52881
  n-local   377.59675   377.59675   377.59675     0.00000     0.00000     0.00000
  augment    17.16310    17.16310    17.16310     0.00000     0.00000     0.00000
  Kinetic   623.78142   620.09832   620.90819     0.17775    -0.30896     0.19660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26007     8.85468     9.35717    -0.00886    -0.94575     0.91031
  in kB       2.90766     2.78036     2.93815    -0.00278    -0.29697     0.28584
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.16 kB
  Total+kin.     5.153       5.064       5.250       0.042      -0.160       0.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15473255 eV

  energy  without entropy=     -460.87722189  energy(sigma->0) =     -461.01597722
 
 d Force = 0.1793382E-01[-0.180E-02, 0.377E-01]  d Energy = 0.1793721E-01-0.339E-05
 d Force = 0.2343428E-01[-0.181E-01, 0.650E-01]  d Ewald  = 0.2344421E-01-0.992E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2404


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.154733  see above
  kinetic energy EKIN   =        10.879761
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.03 K)
  nose potential ES     =       -11.075086
  nose kinetic   EPS    =         0.002098
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347959 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.6532
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6394.96 KBytes
  max/ min on nodes  :        802.70        794.92

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.7983: real time    6.2967


--------------------------------------- Iteration   1438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1232
    SETDIJ:  cpu time    0.0262: real time    0.0507
     EDDAV:  cpu time    1.4443: real time    1.4448
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6204: real time    1.6888

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1325360E-01  (-0.1076388E-03)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0629128 magnetization 

  free energy =  -0.461167986145E+03  energy without entropy=  -0.460890762905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1159
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0495: real time    1.0500
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2292: real time    1.2615

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3791190E-05  (-0.3739001E-05)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0629027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5590
  0.5590

  free energy =  -0.461167989936E+03  energy without entropy=  -0.460890769865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1139
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8427: real time    0.8436
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9666: real time    0.9854

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4003823E-07  (-0.9371217E-07)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0629027 magnetization 

  free energy =  -0.461167989896E+03  energy without entropy=  -0.460890767045E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.30263  -628.42637  -623.03545     0.54435    -0.36761     0.45556
  Hartree     7.39787     2.28271     7.75880    -0.18206     0.15202    -0.26771
  E(xc)    -439.63750  -439.53516  -439.55395    -0.02232     0.00442    -0.00377
  Local      17.10523    27.56667    16.52582    -0.43102    -0.46530     0.52316
  n-local   377.58281   377.58281   377.58281     0.00000     0.00000     0.00000
  augment    17.16270    17.16270    17.16270     0.00000     0.00000     0.00000
  Kinetic   623.88558   620.11034   620.77842     0.23537    -0.26961     0.20888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28257     8.83221     9.30766     0.14432    -0.94609     0.91612
  in kB       2.91472     2.77331     2.92260     0.04532    -0.29707     0.28766
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.15 kB
  Total+kin.     5.140       5.056       5.244       0.088      -0.146       0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16798990 eV

  energy  without entropy=     -460.89076705  energy(sigma->0) =     -461.02937847
 
 d Force = 0.1325962E-01[-0.646E-02, 0.330E-01]  d Energy = 0.1325735E-01 0.228E-05
 d Force = 0.1464163E-01[-0.270E-01, 0.562E-01]  d Ewald  = 0.1465104E-01-0.941E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2434


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.167990  see above
  kinetic energy EKIN   =        10.840736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.82 K)
  nose potential ES     =       -11.028401
  nose kinetic   EPS    =         0.007898
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347757 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5709
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6393.75 KBytes
  max/ min on nodes  :        802.03        794.34

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    5.7985: real time    6.2515


--------------------------------------- Iteration   1439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1255
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.2890: real time    1.2894
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4695: real time    1.5119

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.8379427E-02  (-0.1056899E-03)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628753 magnetization 

  free energy =  -0.461176369363E+03  energy without entropy=  -0.460899575622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2723

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2935280E-05  (-0.2908245E-05)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.461176372298E+03  energy without entropy=  -0.460899578695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0286
     EDDAV:  cpu time    0.8270: real time    0.8276
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9509: real time    0.9765

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2490469E-07  (-0.6669652E-07)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628712 magnetization 

  free energy =  -0.461176372273E+03  energy without entropy=  -0.460899578729E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2953: real time    0.2963
    FORHAR:  cpu time    0.2268: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.39133  -628.44654  -622.93236     0.68227    -0.31427     0.44540
  Hartree     7.38945     2.27196     7.78120    -0.17307     0.16766    -0.26519
  E(xc)    -439.63825  -439.53253  -439.55399    -0.02423     0.00187    -0.00366
  Local      17.14069    27.56836    16.49042    -0.47968    -0.55839     0.52200
  n-local   377.57270   377.57270   377.57270     0.00000     0.00000     0.00000
  augment    17.16247    17.16247    17.16247     0.00000     0.00000     0.00000
  Kinetic   623.98913   620.13341   620.64841     0.29167    -0.22948     0.21952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31336     8.81832     9.25735     0.29697    -0.93261     0.91806
  in kB       2.92439     2.76895     2.90680     0.09325    -0.29284     0.28827
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.13 kB
  Total+kin.     5.123       5.040       5.229       0.134      -0.130       0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17637227 eV

  energy  without entropy=     -460.89957873  energy(sigma->0) =     -461.03797550
 
 d Force = 0.8390608E-02[-0.114E-01, 0.282E-01]  d Energy = 0.8382377E-02 0.823E-05
 d Force = 0.5775765E-02[-0.357E-01, 0.472E-01]  d Ewald  = 0.5784875E-02-0.911E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.176372  see above
  kinetic energy EKIN   =        10.764673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.45 K)
  nose potential ES     =       -10.952490
  nose kinetic   EPS    =         0.016868
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347321 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5984
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6391.25 KBytes
  max/ min on nodes  :        801.41        794.69

    ORTHCH:  cpu time    0.1009: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    5.6497: real time    6.0737


--------------------------------------- Iteration   1440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0422
     EDDAV:  cpu time    1.1632: real time    1.1639
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3386: real time    1.3965

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.3439553E-02  (-0.1011330E-03)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628616 magnetization 

  free energy =  -0.461179811851E+03  energy without entropy=  -0.460903579119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0940: real time    1.0944
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2875: real time    1.3052

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2676938E-05  (-0.2625225E-05)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  0.6302

  free energy =  -0.461179814528E+03  energy without entropy=  -0.460903584991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8567: real time    0.8572
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9834: real time    1.0014

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.4776439E-07  (-0.7017824E-07)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628680 magnetization 

  free energy =  -0.461179814481E+03  energy without entropy=  -0.460903582668E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.46397  -628.46987  -622.83364     0.81721    -0.25160     0.42890
  Hartree     7.38412     2.26379     7.80148    -0.16358     0.18342    -0.26337
  E(xc)    -439.63976  -439.53264  -439.55528    -0.02601    -0.00062    -0.00358
  Local      17.16235    27.56627    16.45845    -0.52540    -0.64780     0.52544
  n-local   377.56449   377.56449   377.56449     0.00000     0.00000     0.00000
  augment    17.16246    17.16246    17.16246     0.00000     0.00000     0.00000
  Kinetic   624.09128   620.16684   620.51974     0.34573    -0.18886     0.22836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34950     8.80985     9.20622     0.44793    -0.90547     0.91576
  in kB       2.93574     2.76629     2.89075     0.14065    -0.28432     0.28755
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.11 kB
  Total+kin.     5.102       5.018       5.206       0.178      -0.113       0.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17981448 eV

  energy  without entropy=     -460.90358267  energy(sigma->0) =     -461.04169857
 
 d Force = 0.3453727E-02[-0.162E-01, 0.231E-01]  d Energy = 0.3442207E-02 0.115E-04
 d Force =-0.2765316E-02[-0.440E-01, 0.384E-01]  d Ewald  =-0.2756581E-02-0.873E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.179814  see above
  kinetic energy EKIN   =        10.654301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.02 K)
  nose potential ES     =       -10.849227
  nose kinetic   EPS    =         0.028071
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346670 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3780: real time    0.5653
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6392.46 KBytes
  max/ min on nodes  :        801.68        795.08

    ORTHCH:  cpu time    0.1025: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    5.5862: real time    5.9786


--------------------------------------- Iteration   1441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1228
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1539: real time    1.1541
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3295: real time    1.3734

 eigenvalue-minimisations  :   604
 total energy-change (2. order) : 0.1263239E-02  (-0.9740663E-04)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0628823 magnetization 

  free energy =  -0.461178551289E+03  energy without entropy=  -0.460903003349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1122
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0827: real time    1.0829
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2881

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2764768E-05  (-0.2725147E-05)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0628910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5763
  0.5763

  free energy =  -0.461178554054E+03  energy without entropy=  -0.460903007511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8329: real time    0.8331
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9572: real time    0.9711

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.3749119E-07  (-0.7190123E-07)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0628910 magnetization 

  free energy =  -0.461178554016E+03  energy without entropy=  -0.460903006901E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.52026  -628.49637  -622.74026     0.94853    -0.18057     0.40597
  Hartree     7.38345     2.25742     7.81865    -0.15361     0.19924    -0.26241
  E(xc)    -439.64280  -439.53587  -439.55705    -0.02765    -0.00302    -0.00351
  Local      17.16832    27.56170    16.43165    -0.56786    -0.73267     0.53356
  n-local   377.56966   377.56966   377.56966     0.00000     0.00000     0.00000
  augment    17.16266    17.16266    17.16266     0.00000     0.00000     0.00000
  Kinetic   624.19165   620.20915   620.39350     0.39687    -0.14807     0.23579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40119     8.81686     9.16732     0.59628    -0.86509     0.90941
  in kB       2.95197     2.76849     2.87854     0.18723    -0.27164     0.28555
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.08 kB
  Total+kin.     5.081       4.992       5.180       0.221      -0.094       0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17855402 eV

  energy  without entropy=     -460.90300690  energy(sigma->0) =     -461.04078046
 
 d Force =-0.1275047E-02[-0.208E-01, 0.182E-01]  d Energy =-0.1260464E-02-0.146E-04
 d Force =-0.1059753E-01[-0.514E-01, 0.302E-01]  d Ewald  =-0.1058883E-01-0.870E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.178554  see above
  kinetic energy EKIN   =        10.513744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.66 K)
  nose potential ES     =       -10.721334
  nose kinetic   EPS    =         0.040287
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345857 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.6037
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6394.45 KBytes
  max/ min on nodes  :        801.72        795.55

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    5.5350: real time    5.9366


--------------------------------------- Iteration   1442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1485: real time    1.1487
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3240: real time    1.3620

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.5555708E-02  (-0.8217724E-04)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0629251 magnetization 

  free energy =  -0.461172998346E+03  energy without entropy=  -0.460898242550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2254: real time    0.2456
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0935: real time    1.0941
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4113: real time    1.4318

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2692097E-05  (-0.2687005E-05)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0629368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795

  free energy =  -0.461173001038E+03  energy without entropy=  -0.460898247832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8528: real time    0.8530
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9641: real time    0.9924

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2197658E-07  (-0.6037562E-07)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0629368 magnetization 

  free energy =  -0.461173001016E+03  energy without entropy=  -0.460898246084E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.56025  -628.52608  -622.65318     1.07566    -0.10218     0.37663
  Hartree     7.38599     2.25381     7.83228    -0.14306     0.21508    -0.26239
  E(xc)    -439.64789  -439.54200  -439.55868    -0.02912    -0.00528    -0.00339
  Local      17.16033    27.55401    16.41112    -0.60698    -0.81232     0.54627
  n-local   377.58020   377.58020   377.58020     0.00000     0.00000     0.00000
  augment    17.16302    17.16302    17.16302     0.00000     0.00000     0.00000
  Kinetic   624.28924   620.25881   620.27106     0.44441    -0.10736     0.24190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45914     8.83028     9.13432     0.74092    -0.81206     0.89902
  in kB       2.97017     2.77270     2.86817     0.23265    -0.25499     0.28229
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.06 kB
  Total+kin.     5.058       4.961       5.149       0.262      -0.073       0.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17300102 eV

  energy  without entropy=     -460.89824608  energy(sigma->0) =     -461.03562355
 
 d Force =-0.5578818E-02[-0.248E-01, 0.137E-01]  d Energy =-0.5553000E-02-0.258E-04
 d Force =-0.1739734E-01[-0.576E-01, 0.228E-01]  d Ewald  =-0.1738906E-01-0.828E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.173001  see above
  kinetic energy EKIN   =        10.348207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.51 K)
  nose potential ES     =       -10.572277
  nose kinetic   EPS    =         0.052172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344898 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5844
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6392.07 KBytes
  max/ min on nodes  :        801.99        795.35

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.6797: real time    6.0757


--------------------------------------- Iteration   1443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3369: real time    1.3371
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5127: real time    1.5511

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.9260936E-02  (-0.7330783E-04)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0629838 magnetization 

  free energy =  -0.461163740102E+03  energy without entropy=  -0.460889870089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0603: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3017801E-05  (-0.2962609E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0629995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5455
  0.5455

  free energy =  -0.461163743120E+03  energy without entropy=  -0.460889874121E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8166: real time    0.8168
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9441: real time    0.9629

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4683352E-07  (-0.7705064E-07)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0629995 magnetization 

  free energy =  -0.461163743073E+03  energy without entropy=  -0.460889873165E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58423  -628.55906  -622.57333     1.19803    -0.01747     0.34101
  Hartree     7.39279     2.25208     7.84158    -0.13199     0.23088    -0.26340
  E(xc)    -439.65511  -439.55036  -439.55977    -0.03045    -0.00743    -0.00318
  Local      17.13765    27.54451    16.39845    -0.64254    -0.88622     0.56329
  n-local   377.58431   377.58431   377.58431     0.00000     0.00000     0.00000
  augment    17.16348    17.16348    17.16348     0.00000     0.00000     0.00000
  Kinetic   624.38332   620.31423   620.15343     0.48782    -0.06704     0.24720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.51072     8.83770     9.09665     0.88086    -0.74728     0.88491
  in kB       2.98636     2.77503     2.85634     0.27659    -0.23465     0.27786
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.02 kB
  Total+kin.     5.030       4.923       5.111       0.300      -0.051       0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16374307 eV

  energy  without entropy=     -460.88987316  energy(sigma->0) =     -461.02680812
 
 d Force =-0.9294347E-02[-0.283E-01, 0.966E-02]  d Energy =-0.9257943E-02-0.364E-04
 d Force =-0.2289085E-01[-0.625E-01, 0.167E-01]  d Ewald  =-0.2288289E-01-0.797E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.163743  see above
  kinetic energy EKIN   =        10.163631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.78 K)
  nose potential ES     =       -10.406138
  nose kinetic   EPS    =         0.062421
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343830 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.6173
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6393.16 KBytes
  max/ min on nodes  :        801.68        795.23

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    5.6930: real time    6.1119


--------------------------------------- Iteration   1444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5065: real time    1.5071
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6827: real time    1.7201

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1229975E-01  (-0.6202381E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0630585 magnetization 

  free energy =  -0.461151443375E+03  energy without entropy=  -0.460878530537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0619: real time    1.0621
       DOS:  cpu time    0.0026: real time    0.0067
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2781

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3986498E-05  (-0.3979104E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0630782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718

  free energy =  -0.461151447361E+03  energy without entropy=  -0.460878536421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8335: real time    0.8337
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9630: real time    0.9798

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2350134E-08  (-0.7491343E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0630782 magnetization 

  free energy =  -0.461151447359E+03  energy without entropy=  -0.460878535518E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.59272  -628.59542  -622.50161     1.31512     0.07257     0.29936
  Hartree     7.40251     2.25316     7.84613    -0.12025     0.24660    -0.26548
  E(xc)    -439.66395  -439.56006  -439.56021    -0.03166    -0.00948    -0.00288
  Local      17.10235    27.53251    16.39497    -0.67472    -0.95398     0.58441
  n-local   377.59903   377.59903   377.59903     0.00000     0.00000     0.00000
  augment    17.16406    17.16406    17.16406     0.00000     0.00000     0.00000
  Kinetic   624.47290   620.37377   620.04171     0.52659    -0.02745     0.25181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.57268     8.85556     9.07259     1.01507    -0.67173     0.86722
  in kB       3.00582     2.78064     2.84879     0.31873    -0.21092     0.27231
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.99 kB
  Total+kin.     5.004       4.883       5.074       0.336      -0.028       0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15144736 eV

  energy  without entropy=     -460.87853552  energy(sigma->0) =     -461.01499144
 
 d Force =-0.1230643E-01[-0.309E-01, 0.630E-02]  d Energy =-0.1229571E-01-0.107E-04
 d Force =-0.2687952E-01[-0.658E-01, 0.120E-01]  d Ewald  =-0.2687199E-01-0.753E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.151447  see above
  kinetic energy EKIN   =         9.966338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.65 K)
  nose potential ES     =       -10.227470
  nose kinetic   EPS    =         0.069928
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342652 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.6213
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6393.91 KBytes
  max/ min on nodes  :        801.60        794.84

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8874: real time    6.3081


--------------------------------------- Iteration   1445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1215
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.3852: real time    1.3855
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5603: real time    1.6015

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1450613E-01  (-0.5350082E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0631437 magnetization 

  free energy =  -0.461136941232E+03  energy without entropy=  -0.460865040957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1263
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0724: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2930

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2737163E-05  (-0.2734029E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0631624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571

  free energy =  -0.461136943969E+03  energy without entropy=  -0.460865046207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8044: real time    0.8046
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9306: real time    0.9439

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2520028E-07  (-0.5692420E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0631624 magnetization 

  free energy =  -0.461136943944E+03  energy without entropy=  -0.460865044857E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58643  -628.63525  -622.43884     1.42644     0.16695     0.25204
  Hartree     7.41579     2.25628     7.84499    -0.10783     0.26236    -0.26864
  E(xc)    -439.67348  -439.57031  -439.56020    -0.03271    -0.01140    -0.00255
  Local      17.05443    27.51914    16.40252    -0.70355    -1.01565     0.60925
  n-local   377.61475   377.61475   377.61475     0.00000     0.00000     0.00000
  augment    17.16469    17.16469    17.16469     0.00000     0.00000     0.00000
  Kinetic   624.55710   620.43581   619.93654     0.56038     0.01115     0.25621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63537     8.87362     9.05296     1.14273    -0.58659     0.84631
  in kB       3.02550     2.78631     2.84263     0.35882    -0.18419     0.26574
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.95 kB
  Total+kin.     4.978       4.840       5.035       0.370      -0.004       0.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13694394 eV

  energy  without entropy=     -460.86504486  energy(sigma->0) =     -461.00099440
 
 d Force =-0.1450127E-01[-0.327E-01, 0.370E-02]  d Energy =-0.1450342E-01 0.214E-05
 d Force =-0.2923656E-01[-0.674E-01, 0.892E-02]  d Ewald  =-0.2922884E-01-0.772E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.136944  see above
  kinetic energy EKIN   =         9.762758
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.32 K)
  nose potential ES     =       -10.041140
  nose kinetic   EPS    =         0.073912
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341414 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3768: real time    0.5689
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.19        795.27

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.7237: real time    6.1013


--------------------------------------- Iteration   1446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1183
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.2172: real time    1.2177
       DOS:  cpu time    0.0024: real time    0.0056
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    1.3925: real time    1.4400

 eigenvalue-minimisations  :   652
 total energy-change (2. order) : 0.1593415E-01  (-0.5788385E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632246 magnetization 

  free energy =  -0.461121009817E+03  energy without entropy=  -0.460850155805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0562: real time    1.0567
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2348: real time    1.2661

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2661229E-05  (-0.2631165E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.461121012478E+03  energy without entropy=  -0.460850159254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8092: real time    0.8096
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9363: real time    0.9500

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1606986E-07  (-0.5883457E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632462 magnetization 

  free energy =  -0.461121012462E+03  energy without entropy=  -0.460850159264E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.56619  -628.67864  -622.38582     1.53157     0.26481     0.19949
  Hartree     7.43139     2.26200     7.83834    -0.09459     0.27807    -0.27297
  E(xc)    -439.68265  -439.58056  -439.56013    -0.03355    -0.01316    -0.00224
  Local      16.99612    27.50400    16.42184    -0.72942    -1.07121     0.63754
  n-local   377.64136   377.64136   377.64136     0.00000     0.00000     0.00000
  augment    17.16533    17.16533    17.16533     0.00000     0.00000     0.00000
  Kinetic   624.63503   620.49882   619.83854     0.58899     0.04852     0.26068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70890     8.90081     9.04797     1.26300    -0.49297     0.82251
  in kB       3.04859     2.79485     2.84106     0.39658    -0.15479     0.25827
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.92 kB
  Total+kin.     4.956       4.798       5.000       0.401       0.021       0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12101246 eV

  energy  without entropy=     -460.85015926  energy(sigma->0) =     -460.98558586
 
 d Force =-0.1592924E-01[-0.338E-01, 0.199E-02]  d Energy =-0.1593148E-01 0.224E-05
 d Force =-0.2988270E-01[-0.673E-01, 0.750E-02]  d Ewald  =-0.2987498E-01-0.772E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.121012  see above
  kinetic energy EKIN   =         9.559026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.99 K)
  nose potential ES     =        -9.852170
  nose kinetic   EPS    =         0.073992
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340164 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3736: real time    0.5632
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        802.15        795.62

    ORTHCH:  cpu time    0.1006: real time    0.1006
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.5378: real time    5.9224


--------------------------------------- Iteration   1447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4547: real time    1.4552
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6302: real time    1.6703

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.1662974E-01  (-0.4634405E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0633076 magnetization 

  free energy =  -0.461104382739E+03  energy without entropy=  -0.460834585108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0578: real time    1.0580
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2617

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3557291E-05  (-0.3552118E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0633300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797

  free energy =  -0.461104386296E+03  energy without entropy=  -0.460834592035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8196: real time    0.8198
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9471: real time    0.9653

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.2528395E-08  (-0.6505402E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0633300 magnetization 

  free energy =  -0.461104386298E+03  energy without entropy=  -0.460834590350E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2937: real time    0.2939
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.53292  -628.72565  -622.34325     1.63014     0.36535     0.14223
  Hartree     7.44956     2.27004     7.82455    -0.08051     0.29392    -0.27842
  E(xc)    -439.69054  -439.59050  -439.56041    -0.03416    -0.01469    -0.00197
  Local      16.92817    27.48757    16.45554    -0.75261    -1.12116     0.66879
  n-local   377.65663   377.65663   377.65663     0.00000     0.00000     0.00000
  augment    17.16597    17.16597    17.16597     0.00000     0.00000     0.00000
  Kinetic   624.70564   620.56174   619.74810     0.61234     0.08441     0.26576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77101     8.91431     9.03563     1.37520    -0.39217     0.79639
  in kB       3.06809     2.79909     2.83718     0.43181    -0.12314     0.25007
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.88 kB
  Total+kin.     4.933       4.751       4.962       0.430       0.047       0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10438630 eV

  energy  without entropy=     -460.83459035  energy(sigma->0) =     -460.96948832
 
 d Force =-0.1663127E-01[-0.342E-01, 0.924E-03]  d Energy =-0.1662616E-01-0.511E-05
 d Force =-0.2882681E-01[-0.655E-01, 0.780E-02]  d Ewald  =-0.2881940E-01-0.740E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.104386  see above
  kinetic energy EKIN   =         9.360815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.84 K)
  nose potential ES     =        -9.665587
  nose kinetic   EPS    =         0.070214
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338945 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5775
    FEWALD:  cpu time    0.0236: real time    0.0244

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        802.27        795.55

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8111: real time    6.1780


--------------------------------------- Iteration   1448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5284: real time    1.5289
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7040: real time    1.7428

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1659968E-01  (-0.4657602E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633911 magnetization 

  free energy =  -0.461087786620E+03  energy without entropy=  -0.460819038903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4772: real time    0.5288
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0608: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6308: real time    1.6847

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4265158E-05  (-0.4261989E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  0.6574

  free energy =  -0.461087790885E+03  energy without entropy=  -0.460819041628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8864: real time    0.8867
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0153: real time    1.0316

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.7795279E-08  (-0.7850247E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634108 magnetization 

  free energy =  -0.461087790893E+03  energy without entropy=  -0.460819043953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.48760  -628.77629  -622.31181     1.72179     0.46787     0.08085
  Hartree     7.46946     2.28035     7.80476    -0.06547     0.30988    -0.28510
  E(xc)    -439.69672  -439.59999  -439.56142    -0.03451    -0.01598    -0.00175
  Local      16.85258    27.46994    16.50314    -0.77355    -1.16579     0.70274
  n-local   377.67158   377.67158   377.67158     0.00000     0.00000     0.00000
  augment    17.16660    17.16660    17.16660     0.00000     0.00000     0.00000
  Kinetic   624.76802   620.62339   619.66574     0.63038     0.11868     0.27159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.83242     8.92408     9.02710     1.47864    -0.28534     0.76833
  in kB       3.08738     2.80216     2.83451     0.46429    -0.08960     0.24126
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.85 kB
  Total+kin.     4.913       4.704       4.927       0.455       0.073       0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08779089 eV

  energy  without entropy=     -460.81904395  energy(sigma->0) =     -460.95341742
 
 d Force =-0.1661281E-01[-0.339E-01, 0.652E-03]  d Energy =-0.1659541E-01-0.174E-04
 d Force =-0.2612324E-01[-0.620E-01, 0.978E-02]  d Ewald  =-0.2611581E-01-0.743E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.087791  see above
  kinetic energy EKIN   =         9.173256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.01 K)
  nose potential ES     =        -9.486284
  nose kinetic   EPS    =         0.063028
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337791 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6520
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        803.20        795.66

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    6.3455: real time    6.8279


--------------------------------------- Iteration   1449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5150: real time    1.5153
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.6902: real time    1.7280

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1591878E-01  (-0.4605771E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634679 magnetization 

  free energy =  -0.461071872104E+03  energy without entropy=  -0.460804141854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1100
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0717: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2749

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3499274E-05  (-0.3475950E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  0.6291

  free energy =  -0.461071875603E+03  energy without entropy=  -0.460804151612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8406: real time    0.8411
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9692: real time    0.9895

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1209719E-07  (-0.6674581E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634884 magnetization 

  free energy =  -0.461071875591E+03  energy without entropy=  -0.460804147740E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.43119  -628.83054  -622.29209     1.80626     0.57182     0.01599
  Hartree     7.49078     2.29330     7.77650    -0.04949     0.32611    -0.29296
  E(xc)    -439.70119  -439.60892  -439.56326    -0.03463    -0.01704    -0.00159
  Local      16.77101    27.45061    16.56792    -0.79258    -1.20580     0.73887
  n-local   377.68756   377.68756   377.68756     0.00000     0.00000     0.00000
  augment    17.16720    17.16720    17.16720     0.00000     0.00000     0.00000
  Kinetic   624.82083   620.68331   619.59170     0.64323     0.15108     0.27866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.89350     8.93103     9.02403     1.57278    -0.17383     0.73897
  in kB       3.10655     2.80434     2.83354     0.49385    -0.05458     0.23204
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.82 kB
  Total+kin.     4.897       4.658       4.895       0.478       0.100       0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07187559 eV

  energy  without entropy=     -460.80414774  energy(sigma->0) =     -460.93801167
 
 d Force =-0.1592552E-01[-0.329E-01, 0.102E-02]  d Energy =-0.1591530E-01-0.102E-04
 d Force =-0.2187524E-01[-0.571E-01, 0.134E-01]  d Ewald  =-0.2186758E-01-0.766E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1970


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.071876  see above
  kinetic energy EKIN   =         9.000829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.65 K)
  nose potential ES     =        -9.318888
  nose kinetic   EPS    =         0.053222
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336713 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6328
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        802.93        796.56

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.8904: real time    6.3254


--------------------------------------- Iteration   1450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.2791: real time    1.2796
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4548: real time    1.4903

 eigenvalue-minimisations  :   692
 total energy-change (2. order) : 0.1455325E-01  (-0.4525506E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0635366 magnetization 

  free energy =  -0.461057322357E+03  energy without entropy=  -0.460790566974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0706: real time    1.0709
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2885179E-05  (-0.2880463E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0635532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147

  free energy =  -0.461057325242E+03  energy without entropy=  -0.460790565741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8208: real time    0.8211
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9456: real time    0.9604

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1201170E-07  (-0.6300303E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0635532 magnetization 

  free energy =  -0.461057325230E+03  energy without entropy=  -0.460790569540E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0656
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2968
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.36464  -628.88834  -622.28463     1.88328     0.67671    -0.05167
  Hartree     7.51343     2.30818     7.74173    -0.03252     0.34266    -0.30192
  E(xc)    -439.70437  -439.61707  -439.56582    -0.03454    -0.01793    -0.00154
  Local      16.68498    27.43019    16.64827    -0.81009    -1.24175     0.77677
  n-local   377.70207   377.70207   377.70207     0.00000     0.00000     0.00000
  augment    17.16772    17.16772    17.16772     0.00000     0.00000     0.00000
  Kinetic   624.86292   620.74073   619.52629     0.65096     0.18153     0.28700
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95063     8.93199     9.02415     1.65709    -0.05878     0.70864
  in kB       3.12449     2.80464     2.83358     0.52033    -0.01846     0.22251
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.79 kB
  Total+kin.     4.885       4.614       4.868       0.498       0.127       0.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05732523 eV

  energy  without entropy=     -460.79056954  energy(sigma->0) =     -460.92394739
 
 d Force =-0.1456737E-01[-0.312E-01, 0.208E-02]  d Energy =-0.1455036E-01-0.170E-04
 d Force =-0.1622297E-01[-0.508E-01, 0.184E-01]  d Ewald  =-0.1621528E-01-0.769E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.057325  see above
  kinetic energy EKIN   =         8.847400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.88 K)
  nose potential ES     =        -9.167657
  nose kinetic   EPS    =         0.041832
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335750 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3780: real time    0.5803
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.09        796.88

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.6484: real time    6.0184


--------------------------------------- Iteration   1451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5486: real time    1.5489
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7242: real time    1.7663

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1264920E-01  (-0.5051152E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0635894 magnetization 

  free energy =  -0.461044676043E+03  energy without entropy=  -0.460778824019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0476: real time    1.0479
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2415: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5448991E-05  (-0.5427630E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211

  free energy =  -0.461044681492E+03  energy without entropy=  -0.460778836484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1116
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    0.8973: real time    0.8975
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0228: real time    1.0390

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1917988E-07  (-0.9206157E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636048 magnetization 

  free energy =  -0.461044681511E+03  energy without entropy=  -0.460778831326E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.28881  -628.94955  -622.28992     1.95268     0.78220    -0.12141
  Hartree     7.53621     2.32586     7.69795    -0.01454     0.35973    -0.31202
  E(xc)    -439.70678  -439.62408  -439.56881    -0.03428    -0.01870    -0.00165
  Local      16.59724    27.40732    16.74724    -0.82646    -1.27452     0.81605
  n-local   377.71634   377.71634   377.71634     0.00000     0.00000     0.00000
  augment    17.16817    17.16817    17.16817     0.00000     0.00000     0.00000
  Kinetic   624.89280   620.79578   619.46957     0.65379     0.20993     0.29692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00367     8.92835     9.02904     1.73118     0.05863     0.67789
  in kB       3.14115     2.80350     2.83512     0.54359     0.01841     0.21286
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.76 kB
  Total+kin.     4.877       4.571       4.846       0.514       0.154       0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04468151 eV

  energy  without entropy=     -460.77883133  energy(sigma->0) =     -460.91175642
 
 d Force =-0.1267480E-01[-0.291E-01, 0.379E-02]  d Energy =-0.1264372E-01-0.311E-04
 d Force =-0.9337347E-02[-0.434E-01, 0.248E-01]  d Ewald  =-0.9329494E-02-0.785E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.044682  see above
  kinetic energy EKIN   =         8.716100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.80 K)
  nose potential ES     =        -9.036378
  nose kinetic   EPS    =         0.030026
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334934 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3780: real time    0.5746
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        803.01        797.34

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.9807: real time    6.3618


--------------------------------------- Iteration   1452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5707: real time    1.5710
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7469: real time    1.7883

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1032748E-01  (-0.5479304E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0636326 magnetization 

  free energy =  -0.461034354010E+03  energy without entropy=  -0.460769332416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0823: real time    1.0824
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2696: real time    1.2892

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4469453E-05  (-0.4453848E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0636482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.6698

  free energy =  -0.461034358479E+03  energy without entropy=  -0.460769330099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8833: real time    0.8836
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0139: real time    1.0285

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.6957634E-10  (-0.7222908E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0636482 magnetization 

  free energy =  -0.461034358479E+03  energy without entropy=  -0.460769335511E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.20452  -629.01395  -622.30839     2.01428     0.88804    -0.19248
  Hartree     7.55982     2.34530     7.64745     0.00453     0.37729    -0.32322
  E(xc)    -439.70886  -439.62952  -439.57190    -0.03384    -0.01935    -0.00192
  Local      16.50835    27.38281    16.86276    -0.84214    -1.30478     0.85638
  n-local   377.72565   377.72565   377.72565     0.00000     0.00000     0.00000
  augment    17.16855    17.16855    17.16855     0.00000     0.00000     0.00000
  Kinetic   624.90982   620.84795   619.42188     0.65187     0.23624     0.30839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04732     8.91530     9.03451     1.79471     0.17744     0.64715
  in kB       3.15485     2.79940     2.83683     0.56354     0.05572     0.20320
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.74 kB
  Total+kin.     4.872       4.530       4.829       0.528       0.181       0.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03435848 eV

  energy  without entropy=     -460.76933551  energy(sigma->0) =     -460.90184700
 
 d Force =-0.1032645E-01[-0.265E-01, 0.590E-02]  d Energy =-0.1032303E-01-0.342E-05
 d Force =-0.1425654E-02[-0.351E-01, 0.322E-01]  d Ewald  =-0.1418037E-02-0.762E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.034358  see above
  kinetic energy EKIN   =         8.609424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.49 K)
  nose potential ES     =        -8.928291
  nose kinetic   EPS    =         0.018984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334242 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3747: real time    0.5745
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.32        796.52

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
     LOOP+:  cpu time    6.0199: real time    6.3979


--------------------------------------- Iteration   1453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.3873: real time    1.3876
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5627: real time    1.6045

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.7505156E-02  (-0.5978352E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0636647 magnetization 

  free energy =  -0.461026853323E+03  energy without entropy=  -0.460762560672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0575: real time    1.0579
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2877505E-05  (-0.2871588E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0636737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569

  free energy =  -0.461026856201E+03  energy without entropy=  -0.460762572172E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8145: real time    0.8148
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9397: real time    0.9588

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4951289E-08  (-0.5557469E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0636737 magnetization 

  free energy =  -0.461026856196E+03  energy without entropy=  -0.460762565343E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.11249  -629.08126  -622.34042     2.06798     0.99407    -0.26411
  Hartree     7.58245     2.36806     7.58722     0.02461     0.39559    -0.33552
  E(xc)    -439.71068  -439.63306  -439.57482    -0.03321    -0.01986    -0.00231
  Local      16.42146    27.35447    16.99820    -0.85739    -1.33358     0.89734
  n-local   377.73117   377.73117   377.73117     0.00000     0.00000     0.00000
  augment    17.16879    17.16879    17.16879     0.00000     0.00000     0.00000
  Kinetic   624.91261   620.89773   619.38302     0.64552     0.26040     0.32173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08182     8.89440     9.04166     1.84751     0.29662     0.61714
  in kB       3.16569     2.79284     2.83908     0.58012     0.09314     0.19378
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.73 kB
  Total+kin.     4.870       4.491       4.817       0.539       0.209       0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02685620 eV

  energy  without entropy=     -460.76256534  energy(sigma->0) =     -460.89471077
 
 d Force =-0.7520912E-02[-0.236E-01, 0.851E-02]  d Energy =-0.7502284E-02-0.186E-04
 d Force = 0.7308680E-02[-0.260E-01, 0.407E-01]  d Ewald  = 0.7316577E-02-0.790E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.026856  see above
  kinetic energy EKIN   =         8.529361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.00 K)
  nose potential ES     =        -8.846032
  nose kinetic   EPS    =         0.009793
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333734 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.6082
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        803.67        796.29

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    5.7208: real time    6.1337


--------------------------------------- Iteration   1454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5687: real time    1.5689
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7443: real time    1.7860

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4421596E-02  (-0.6835287E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0636733 magnetization 

  free energy =  -0.461022434604E+03  energy without entropy=  -0.460758776960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2836

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4720859E-05  (-0.4709531E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0636780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6199
  0.6199

  free energy =  -0.461022439325E+03  energy without entropy=  -0.460758773189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8971: real time    0.8973
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0204: real time    1.0393

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1063245E-07  (-0.7902576E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0636780 magnetization 

  free energy =  -0.461022439336E+03  energy without entropy=  -0.460758779989E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01334  -629.15110  -622.38637     2.11368     1.10022    -0.33549
  Hartree     7.60563     2.39228     7.52039     0.04578     0.41472    -0.34885
  E(xc)    -439.71194  -439.63450  -439.57728    -0.03236    -0.02020    -0.00274
  Local      16.33606    27.32384    17.15050    -0.87269    -1.36179     0.93862
  n-local   377.73271   377.73271   377.73271     0.00000     0.00000     0.00000
  augment    17.16885    17.16885    17.16885     0.00000     0.00000     0.00000
  Kinetic   624.90086   620.94463   619.35295     0.63497     0.28240     0.33673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10734     8.86522     9.05026     1.88938     0.41536     0.58827
  in kB       3.17370     2.78368     2.84178     0.59326     0.13042     0.18472
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.71 kB
  Total+kin.     4.872       4.455       4.811       0.546       0.236       0.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02243934 eV

  energy  without entropy=     -460.75877999  energy(sigma->0) =     -460.89060966
 
 d Force =-0.4422712E-02[-0.204E-01, 0.115E-01]  d Energy =-0.4416860E-02-0.585E-05
 d Force = 0.1662590E-01[-0.165E-01, 0.498E-01]  d Ewald  = 0.1663381E-01-0.790E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0196

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.022439  see above
  kinetic energy EKIN   =         8.477282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.38 K)
  nose potential ES     =        -8.791575
  nose kinetic   EPS    =         0.003338
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333395 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5748
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        803.83        796.13

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0169: real time    6.4093


--------------------------------------- Iteration   1455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5665: real time    1.5669
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7423: real time    1.7801

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1135059E-02  (-0.7226522E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0636562 magnetization 

  free energy =  -0.461021304266E+03  energy without entropy=  -0.460758163116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0937: real time    1.0939
       DOS:  cpu time    0.0025: real time    0.0043
    CHARGE:  cpu time    0.0591: real time    0.0624
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2798: real time    1.3026

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4799926E-05  (-0.4806236E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0636603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6990
  0.6990

  free energy =  -0.461021309066E+03  energy without entropy=  -0.460758174935E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1104
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8862: real time    0.8864
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0134: real time    1.0266

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2553543E-07  (-0.7485178E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0636603 magnetization 

  free energy =  -0.461021309091E+03  energy without entropy=  -0.460758168921E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.90759  -629.22304  -622.44650     2.15132     1.20648    -0.40584
  Hartree     7.62691     2.42028     7.44346     0.06794     0.43485    -0.36318
  E(xc)    -439.71205  -439.63393  -439.57897    -0.03128    -0.02036    -0.00319
  Local      16.25560    27.28793    17.32338    -0.88827    -1.39038     0.97982
  n-local   377.72900   377.72900   377.72900     0.00000     0.00000     0.00000
  augment    17.16874    17.16874    17.16874     0.00000     0.00000     0.00000
  Kinetic   624.87378   620.98934   619.33136     0.62051     0.30231     0.35360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12291     8.82683     9.05898     1.92023     0.53290     0.56121
  in kB       3.17859     2.77162     2.84451     0.60295     0.16733     0.17622
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.70 kB
  Total+kin.     4.877       4.421       4.811       0.550       0.264       0.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02130909 eV

  energy  without entropy=     -460.75816892  energy(sigma->0) =     -460.88973901
 
 d Force =-0.1143550E-02[-0.170E-01, 0.147E-01]  d Energy =-0.1130245E-02-0.133E-04
 d Force = 0.2629531E-01[-0.674E-02, 0.593E-01]  d Ewald  = 0.2630340E-01-0.809E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.021309  see above
  kinetic energy EKIN   =         8.454033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.66 K)
  nose potential ES     =        -8.766209
  nose kinetic   EPS    =         0.000233
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333252 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5827
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        803.87        796.29

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    6.0232: real time    6.4120


--------------------------------------- Iteration   1456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1221
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4699: real time    1.4701
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6458: real time    1.6897

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.2162944E-02  (-0.7304878E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0636256 magnetization 

  free energy =  -0.461023472010E+03  energy without entropy=  -0.460760743748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0689: real time    1.0694
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2733

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4292379E-05  (-0.4256154E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0636246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5595
  0.5595

  free energy =  -0.461023476302E+03  energy without entropy=  -0.460760735472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8409: real time    0.8413
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9704: real time    0.9840

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3404693E-08  (-0.8735253E-07)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0636246 magnetization 

  free energy =  -0.461023476306E+03  energy without entropy=  -0.460760744757E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2958: real time    0.2964
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79562  -629.29652  -622.52106     2.18088     1.31290    -0.47432
  Hartree     7.64850     2.44971     7.36017     0.09105     0.45602    -0.37846
  E(xc)    -439.71060  -439.63161  -439.57961    -0.02996    -0.02034    -0.00368
  Local      16.17856    27.24870    17.51284    -0.90432    -1.42005     1.02071
  n-local   377.72478   377.72478   377.72478     0.00000     0.00000     0.00000
  augment    17.16848    17.16848    17.16848     0.00000     0.00000     0.00000
  Kinetic   624.83170   621.03146   619.31835     0.60233     0.32011     0.37206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.13430     8.78350     9.07246     1.93998     0.64865     0.53630
  in kB       3.18217     2.75802     2.84875     0.60915     0.20368     0.16840
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.70 kB
  Total+kin.     4.888       4.392       4.818       0.551       0.291       0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02347631 eV

  energy  without entropy=     -460.76074476  energy(sigma->0) =     -460.89211053
 
 d Force = 0.2160447E-02[-0.138E-01, 0.181E-01]  d Energy = 0.2167214E-02-0.677E-05
 d Force = 0.3606869E-01[ 0.301E-02, 0.691E-01]  d Ewald  = 0.3607651E-01-0.782E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023476  see above
  kinetic energy EKIN   =         8.459924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.85 K)
  nose potential ES     =        -8.770505
  nose kinetic   EPS    =         0.000761
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333296 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5836
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        804.53        795.31

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.8835: real time    6.2814


--------------------------------------- Iteration   1457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5231: real time    1.5233
       DOS:  cpu time    0.0024: real time    0.0076
    CHARGE:  cpu time    0.0600: real time    0.0627
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6988: real time    1.7475

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5323378E-02  (-0.7624050E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0635832 magnetization 

  free energy =  -0.461028799680E+03  energy without entropy=  -0.460766355538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0942: real time    1.0945
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2769: real time    1.3016

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4259903E-05  (-0.4243954E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0635800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  0.7062

  free energy =  -0.461028803940E+03  energy without entropy=  -0.460766366763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8647: real time    0.8648
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9893: real time    1.0059

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3233436E-07  (-0.7003767E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0635800 magnetization 

  free energy =  -0.461028803972E+03  energy without entropy=  -0.460766360925E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0611
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3396
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.67777  -629.37092  -622.61021     2.20234     1.41957    -0.54011
  Hartree     7.66744     2.48344     7.26701     0.11499     0.47832    -0.39468
  E(xc)    -439.70757  -439.62807  -439.57891    -0.02848    -0.02018    -0.00428
  Local      16.10888    27.20237    17.72235    -0.92100    -1.45162     1.06097
  n-local   377.71506   377.71506   377.71506     0.00000     0.00000     0.00000
  augment    17.16813    17.16813    17.16813     0.00000     0.00000     0.00000
  Kinetic   624.77401   621.07221   619.31376     0.58080     0.33584     0.39224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.13668     8.73071     9.08569     1.94865     0.76194     0.51414
  in kB       3.18291     2.74144     2.85290     0.61188     0.23925     0.16144
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.70 kB
  Total+kin.     4.903       4.366       4.831       0.549       0.318       0.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02880397 eV

  energy  without entropy=     -460.76636093  energy(sigma->0) =     -460.89758245
 
 d Force = 0.5323283E-02[-0.107E-01, 0.213E-01]  d Energy = 0.5327666E-02-0.438E-05
 d Force = 0.4568691E-01[ 0.125E-01, 0.789E-01]  d Ewald  = 0.4569482E-01-0.791E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.028804  see above
  kinetic energy EKIN   =         8.494737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.93 K)
  nose potential ES     =        -8.804319
  nose kinetic   EPS    =         0.004857
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333529 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5672
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        804.22        795.59

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    5.9521: real time    6.3330


--------------------------------------- Iteration   1458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5404: real time    1.5406
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7165: real time    1.7535

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.8312501E-02  (-0.8033382E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0635380 magnetization 

  free energy =  -0.461037116440E+03  energy without entropy=  -0.460774850659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1240
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0713: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2895

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4718371E-05  (-0.4689429E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0635249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5927
  0.5927

  free energy =  -0.461037121159E+03  energy without entropy=  -0.460774844453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8679: real time    0.8681
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9952: real time    1.0183

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.9599717E-09  (-0.9267934E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0635249 magnetization 

  free energy =  -0.461037121160E+03  energy without entropy=  -0.460774853489E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.55423  -629.44555  -622.71406     2.21574     1.52661    -0.60234
  Hartree     7.68633     2.51900     7.16775     0.13968     0.50176    -0.41176
  E(xc)    -439.70344  -439.62379  -439.57674    -0.02688    -0.01994    -0.00501
  Local      16.04435    27.15096    17.94758    -0.93839    -1.48562     1.10033
  n-local   377.70159   377.70159   377.70159     0.00000     0.00000     0.00000
  augment    17.16770    17.16770    17.16770     0.00000     0.00000     0.00000
  Kinetic   624.70141   621.11100   619.31772     0.55608     0.34954     0.41385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.13222     8.66942     9.10005     1.94622     0.87235     0.49507
  in kB       3.18151     2.72219     2.85741     0.61111     0.27392     0.15545
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.70 kB
  Total+kin.     4.922       4.342       4.849       0.544       0.345       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03712116 eV

  energy  without entropy=     -460.77485349  energy(sigma->0) =     -460.90598732
 
 d Force = 0.8302143E-02[-0.780E-02, 0.244E-01]  d Energy = 0.8317188E-02-0.150E-04
 d Force = 0.5492488E-01[ 0.215E-01, 0.884E-01]  d Ewald  = 0.5493277E-01-0.789E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.037121  see above
  kinetic energy EKIN   =         8.557843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.89 K)
  nose potential ES     =        -8.866792
  nose kinetic   EPS    =         0.012112
  ---------------------------------------------------
  total energy   ETOTAL =      -461.333958 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5837
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        804.53        795.86

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9566: real time    6.3528


--------------------------------------- Iteration   1459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5271: real time    1.5276
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7032: real time    1.7415

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1104149E-01  (-0.8432591E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0634699 magnetization 

  free energy =  -0.461048162653E+03  energy without entropy=  -0.460785951001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1137
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0708: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4943523E-05  (-0.4935451E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0634561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.461048167596E+03  energy without entropy=  -0.460785963992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8580: real time    0.8582
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9820: real time    1.0014

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4276990E-07  (-0.8269475E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0634561 magnetization 

  free energy =  -0.461048167639E+03  energy without entropy=  -0.460785957713E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.42517  -629.51960  -622.83261     2.22110     1.63411    -0.66016
  Hartree     7.70219     2.55915     7.05918     0.16500     0.52647    -0.42967
  E(xc)    -439.69872  -439.61923  -439.57311    -0.02524    -0.01975    -0.00586
  Local      15.98876    27.09076    18.19141    -0.95656    -1.52274     1.13845
  n-local   377.68299   377.68299   377.68299     0.00000     0.00000     0.00000
  augment    17.16715    17.16715    17.16715     0.00000     0.00000     0.00000
  Kinetic   624.61333   621.14888   619.33027     0.52841     0.36131     0.43699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11903     8.59861     9.11380     1.93272     0.97940     0.47975
  in kB       3.17737     2.69996     2.86173     0.60687     0.30753     0.15064
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.71 kB
  Total+kin.     4.945       4.322       4.873       0.535       0.372       0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04816764 eV

  energy  without entropy=     -460.78595771  energy(sigma->0) =     -460.91706268
 
 d Force = 0.1104731E-01[-0.518E-02, 0.273E-01]  d Energy = 0.1104648E-01 0.834E-06
 d Force = 0.6354295E-01[ 0.297E-01, 0.974E-01]  d Ewald  = 0.6355054E-01-0.759E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.048168  see above
  kinetic energy EKIN   =         8.648176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.69 K)
  nose potential ES     =        -8.956365
  nose kinetic   EPS    =         0.021810
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334546 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.5739
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.98        796.13

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    5.9279: real time    6.3097


--------------------------------------- Iteration   1460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5390: real time    1.5394
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7155: real time    1.7552

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1341584E-01  (-0.8770661E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0633881 magnetization 

  free energy =  -0.461061583440E+03  energy without entropy=  -0.460799327944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4795200E-05  (-0.4763607E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0633711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  0.5863

  free energy =  -0.461061588236E+03  energy without entropy=  -0.460799321961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8847: real time    0.8848
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0115: real time    1.0318

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.2144134E-08  (-0.9476757E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0633711 magnetization 

  free energy =  -0.461061588233E+03  energy without entropy=  -0.460799330801E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.29068  -629.59223  -622.96579     2.21849     1.74218    -0.71270
  Hartree     7.71778     2.60156     6.94495     0.19083     0.55252    -0.44833
  E(xc)    -439.69366  -439.61466  -439.56830    -0.02354    -0.01964    -0.00679
  Local      15.93947    27.02355    18.44950    -0.97550    -1.56341     1.17513
  n-local   377.66791   377.66791   377.66791     0.00000     0.00000     0.00000
  augment    17.16648    17.16648    17.16648     0.00000     0.00000     0.00000
  Kinetic   624.51086   621.18551   619.35130     0.49799     0.37119     0.46117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10666     8.52662     9.13457     1.90827     1.08284     0.46848
  in kB       3.17349     2.67735     2.86825     0.59920     0.34001     0.14710
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.73 kB
  Total+kin.     4.975       4.307       4.904       0.524       0.398       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06158823 eV

  energy  without entropy=     -460.79933080  energy(sigma->0) =     -460.93045952
 
 d Force = 0.1343184E-01[-0.302E-02, 0.299E-01]  d Energy = 0.1342059E-01 0.112E-04
 d Force = 0.7130575E-01[ 0.370E-01, 0.106E+00]  d Ewald  = 0.7131312E-01-0.737E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.061588  see above
  kinetic energy EKIN   =         8.764122
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.30 K)
  nose potential ES     =        -9.070807
  nose kinetic   EPS    =         0.032989
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335285 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5746
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6406.37 KBytes
  max/ min on nodes  :        805.04        796.72

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
     LOOP+:  cpu time    6.1296: real time    6.5170


--------------------------------------- Iteration   1461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5322: real time    1.5327
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7083: real time    1.7456

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1533911E-01  (-0.8893478E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632919 magnetization 

  free energy =  -0.461076927344E+03  energy without entropy=  -0.460814516253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1245
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2669: real time    1.2919

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5250621E-05  (-0.5223210E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5633
  0.5633

  free energy =  -0.461076932594E+03  energy without entropy=  -0.460814529548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8572: real time    0.8574
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9837: real time    0.9992

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4081676E-07  (-0.9114279E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632737 magnetization 

  free energy =  -0.461076932635E+03  energy without entropy=  -0.460814523043E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.15081  -629.66249  -623.11340     2.20800     1.85088    -0.75910
  Hartree     7.73040     2.64873     6.82256     0.21695     0.57981    -0.46769
  E(xc)    -439.68787  -439.61019  -439.56276    -0.02180    -0.01965    -0.00779
  Local      15.89954    26.94583    18.72384    -0.99523    -1.60781     1.21008
  n-local   377.65514   377.65514   377.65514     0.00000     0.00000     0.00000
  augment    17.16569    17.16569    17.16569     0.00000     0.00000     0.00000
  Kinetic   624.39438   621.22185   619.38068     0.46509     0.37933     0.48649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09498     8.45308     9.16027     1.87302     1.18255     0.46199
  in kB       3.16982     2.65426     2.87632     0.58813     0.37132     0.14506
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.75 kB
  Total+kin.     5.010       4.296       4.941       0.510       0.424       0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07693264 eV

  energy  without entropy=     -460.81452304  energy(sigma->0) =     -460.94572784
 
 d Force = 0.1533697E-01[-0.135E-02, 0.320E-01]  d Energy = 0.1534440E-01-0.743E-05
 d Force = 0.7799628E-01[ 0.431E-01, 0.113E+00]  d Ewald  = 0.7800359E-01-0.731E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.076933  see above
  kinetic energy EKIN   =         8.903475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.63 K)
  nose potential ES     =        -9.207258
  nose kinetic   EPS    =         0.044530
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336186 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3751: real time    0.5569
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6408.28 KBytes
  max/ min on nodes  :        805.00        796.99

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.9442: real time    6.2994


--------------------------------------- Iteration   1462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1194
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5265: real time    1.5273
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7017: real time    1.7411

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1667325E-01  (-0.9175581E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631911 magnetization 

  free energy =  -0.461093605846E+03  energy without entropy=  -0.460830958243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0693: real time    1.0698
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2860

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6970957E-05  (-0.6943831E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.461093612817E+03  energy without entropy=  -0.460830953022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9166: real time    0.9171
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0339: real time    1.0606

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5079301E-07  (-0.1275707E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0631694 magnetization 

  free energy =  -0.461093612868E+03  energy without entropy=  -0.460830962002E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2940: real time    0.2941
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.00560  -629.72938  -623.27512     2.18973     1.96021    -0.79851
  Hartree     7.74248     2.69859     6.69545     0.24317     0.60838    -0.48767
  E(xc)    -439.68069  -439.60569  -439.55704    -0.02002    -0.01973    -0.00884
  Local      15.86635    26.85904    19.01019    -1.01559    -1.65618     1.24316
  n-local   377.63486   377.63486   377.63486     0.00000     0.00000     0.00000
  augment    17.16483    17.16483    17.16483     0.00000     0.00000     0.00000
  Kinetic   624.26572   621.25782   619.41795     0.42989     0.38572     0.51242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07645     8.36858     9.17962     1.82718     1.27840     0.46056
  in kB       3.16400     2.62773     2.88240     0.57373     0.40142     0.14462
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.77 kB
  Total+kin.     5.049       4.287       4.980       0.493       0.450       0.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09361287 eV

  energy  without entropy=     -460.83096200  energy(sigma->0) =     -460.96228744
 
 d Force = 0.1669938E-01[-0.267E-03, 0.337E-01]  d Energy = 0.1668023E-01 0.191E-04
 d Force = 0.8339708E-01[ 0.479E-01, 0.119E+00]  d Ewald  = 0.8340441E-01-0.733E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.093613  see above
  kinetic energy EKIN   =         9.063449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.60 K)
  nose potential ES     =        -9.362276
  nose kinetic   EPS    =         0.055259
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337181 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5926
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6409.18 KBytes
  max/ min on nodes  :        804.80        797.70

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.9982: real time    6.3967


--------------------------------------- Iteration   1463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5730: real time    1.5732
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7487: real time    1.7878

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1741001E-01  (-0.9301925E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0630864 magnetization 

  free energy =  -0.461111022823E+03  energy without entropy=  -0.460848047245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0484: real time    1.0487
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2369: real time    1.2613

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6487599E-05  (-0.6469893E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0630619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666

  free energy =  -0.461111029311E+03  energy without entropy=  -0.460848059524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9169: real time    0.9173
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0438: real time    1.0569

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7165272E-07  (-0.1145034E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0630619 magnetization 

  free energy =  -0.461111029383E+03  energy without entropy=  -0.460848053698E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2179: real time    0.2179
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85511  -629.79184  -623.45050     2.16379     2.07011    -0.83009
  Hartree     7.75113     2.75405     6.56087     0.26920     0.63794    -0.50824
  E(xc)    -439.67158  -439.60090  -439.55164    -0.01822    -0.01985    -0.00993
  Local      15.84287    26.75921    19.31059    -1.03641    -1.70828     1.27416
  n-local   377.60971   377.60971   377.60971     0.00000     0.00000     0.00000
  augment    17.16394    17.16394    17.16394     0.00000     0.00000     0.00000
  Kinetic   624.12572   621.29457   619.46269     0.39277     0.39056     0.53899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05519     8.27726     9.19417     1.77113     1.37048     0.46489
  in kB       3.15733     2.59906     2.88696     0.55613     0.43033     0.14597
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.80 kB
  Total+kin.     5.091       4.280       5.020       0.474       0.476       0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11102938 eV

  energy  without entropy=     -460.84805370  energy(sigma->0) =     -460.97954154
 
 d Force = 0.1743066E-01[ 0.145E-03, 0.347E-01]  d Energy = 0.1741651E-01 0.141E-04
 d Force = 0.8733535E-01[ 0.511E-01, 0.124E+00]  d Ewald  = 0.8734264E-01-0.730E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.111029  see above
  kinetic energy EKIN   =         9.240601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.10 K)
  nose potential ES     =        -9.531912
  nose kinetic   EPS    =         0.064063
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338278 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5719
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6407.27 KBytes
  max/ min on nodes  :        804.57        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    6.0221: real time    6.3981


--------------------------------------- Iteration   1464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1166
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5216: real time    1.5222
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0615
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6974: real time    1.7356

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1749482E-01  (-0.9436452E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629763 magnetization 

  free energy =  -0.461128524133E+03  energy without entropy=  -0.460865161949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2471: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5816445E-05  (-0.5776729E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.461128529949E+03  energy without entropy=  -0.460865156681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9511: real time    0.9517
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0807: real time    1.1003

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2423258E-07  (-0.1180646E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629465 magnetization 

  free energy =  -0.461128529974E+03  energy without entropy=  -0.460865164969E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.69941  -629.84878  -623.63890     2.13032     2.18042    -0.85308
  Hartree     7.75966     2.81232     6.42340     0.29481     0.66847    -0.52929
  E(xc)    -439.66073  -439.59559  -439.54688    -0.01643    -0.01998    -0.01107
  Local      15.82552    26.64857    19.61919    -1.05744    -1.76400     1.30300
  n-local   377.57766   377.57766   377.57766     0.00000     0.00000     0.00000
  augment    17.16300    17.16300    17.16300     0.00000     0.00000     0.00000
  Kinetic   623.97630   621.33199   619.51468     0.35398     0.39391     0.56563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03050     8.17767     9.20066     1.70524     1.45882     0.47520
  in kB       3.14957     2.56779     2.88900     0.53544     0.45807     0.14921
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.82 kB
  Total+kin.     5.136       4.275       5.060       0.452       0.501       0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12852997 eV

  energy  without entropy=     -460.86516497  energy(sigma->0) =     -460.99684747
 
 d Force = 0.1747941E-01[-0.126E-03, 0.351E-01]  d Energy = 0.1750059E-01-0.212E-04
 d Force = 0.8963588E-01[ 0.526E-01, 0.127E+00]  d Ewald  = 0.8964311E-01-0.723E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.128530  see above
  kinetic energy EKIN   =         9.430844
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.01 K)
  nose potential ES     =        -9.711794
  nose kinetic   EPS    =         0.070001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339479 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5824
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6405.94 KBytes
  max/ min on nodes  :        804.34        798.20

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    6.0129: real time    6.4044


--------------------------------------- Iteration   1465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1249
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5170: real time    1.5173
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6941: real time    1.7384

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1677252E-01  (-0.9666965E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0628603 magnetization 

  free energy =  -0.461145302470E+03  energy without entropy=  -0.460881487878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0603: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2724

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5838356E-05  (-0.5818973E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0628330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.6338

  free energy =  -0.461145308308E+03  energy without entropy=  -0.460881500902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8977: real time    0.8978
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0277: real time    1.0449

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4871345E-07  (-0.1054195E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0628330 magnetization 

  free energy =  -0.461145308357E+03  energy without entropy=  -0.460881494862E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0651
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -624.53864  -629.89911  -623.83953     2.08947     2.29086    -0.86676
  Hartree     7.76486     2.87621     6.28017     0.31974     0.69981    -0.55078
  E(xc)    -439.64903  -439.58983  -439.54279    -0.01460    -0.02008    -0.01227
  Local      15.81767    26.52333    19.93769    -1.07859    -1.82301     1.32961
  n-local   377.54632   377.54632   377.54632     0.00000     0.00000     0.00000
  augment    17.16209    17.16209    17.16209     0.00000     0.00000     0.00000
  Kinetic   623.81810   621.37132   619.57381     0.31391     0.39596     0.59223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00987     8.07884     9.20626     1.62993     1.54354     0.49203
  in kB       3.14309     2.53675     2.89076     0.51180     0.48467     0.15450
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.85 kB
  Total+kin.     5.185       4.273       5.100       0.428       0.526       0.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14530836 eV

  energy  without entropy=     -460.88149486  energy(sigma->0) =     -461.01340161
 
 d Force = 0.1678385E-01[-0.121E-02, 0.348E-01]  d Energy = 0.1677838E-01 0.547E-05
 d Force = 0.9018628E-01[ 0.523E-01, 0.128E+00]  d Ewald  = 0.9019345E-01-0.717E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.145308  see above
  kinetic energy EKIN   =         9.629426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.18 K)
  nose potential ES     =        -9.897227
  nose kinetic   EPS    =         0.072416
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340693 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.6205
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6407.89 KBytes
  max/ min on nodes  :        804.10        799.38

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.9654: real time    6.4114


--------------------------------------- Iteration   1466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1233
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5315: real time    1.5319
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7073: real time    1.7519

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1527595E-01  (-0.1000944E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0627548 magnetization 

  free energy =  -0.461160584262E+03  energy without entropy=  -0.460896284439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1196
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0811: real time    1.0815
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2729: real time    1.2955

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6249772E-05  (-0.6210714E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0627237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  0.5717

  free energy =  -0.461160590511E+03  energy without entropy=  -0.460896281411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8977: real time    0.8980
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0273: real time    1.0462

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.2729712E-07  (-0.1255783E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0627237 magnetization 

  free energy =  -0.461160590539E+03  energy without entropy=  -0.460896288839E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.37304  -629.94176  -624.05142     2.04141     2.40105    -0.87052
  Hartree     7.76966     2.94346     6.13526     0.34372     0.73179    -0.57253
  E(xc)    -439.63772  -439.58406  -439.53923    -0.01268    -0.02009    -0.01352
  Local      15.81610    26.38531    20.26042    -1.09956    -1.88478     1.35389
  n-local   377.52429   377.52429   377.52429     0.00000     0.00000     0.00000
  augment    17.16122    17.16122    17.16122     0.00000     0.00000     0.00000
  Kinetic   623.65324   621.41263   619.63990     0.27283     0.39679     0.61829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00227     7.98961     9.21896     1.54571     1.62476     0.51561
  in kB       3.14071     2.50873     2.89475     0.48535     0.51017     0.16190
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.89 kB
  Total+kin.     5.239       4.276       5.142       0.402       0.550       0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16059054 eV

  energy  without entropy=     -460.89628884  energy(sigma->0) =     -461.02843969
 
 d Force = 0.1528840E-01[-0.307E-02, 0.336E-01]  d Energy = 0.1528218E-01 0.622E-05
 d Force = 0.8890485E-01[ 0.502E-01, 0.128E+00]  d Ewald  = 0.8891203E-01-0.718E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.160591  see above
  kinetic energy EKIN   =         9.830978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.44 K)
  nose potential ES     =       -10.083310
  nose kinetic   EPS    =         0.071010
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341913 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.6013
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6406.37 KBytes
  max/ min on nodes  :        803.59        799.06

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    6.0029: real time    6.4152


--------------------------------------- Iteration   1467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5472: real time    1.5504
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7238: real time    1.7661

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1299662E-01  (-0.1052760E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0626516 magnetization 

  free energy =  -0.461173587130E+03  energy without entropy=  -0.460908761931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0824: real time    1.0827
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2710: real time    1.2957

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7409346E-05  (-0.7378511E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0626224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  0.6291

  free energy =  -0.461173594539E+03  energy without entropy=  -0.460908776680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9346: real time    0.9352
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0562: real time    1.0742

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.6909568E-07  (-0.1305522E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0626224 magnetization 

  free energy =  -0.461173594608E+03  energy without entropy=  -0.460908770649E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.20294  -629.97567  -624.27337     1.98631     2.51048    -0.86389
  Hartree     7.77147     3.01632     5.98644     0.36654     0.76412    -0.59456
  E(xc)    -439.62755  -439.57906  -439.53590    -0.01069    -0.01996    -0.01481
  Local      15.82325    26.23164    20.58827    -1.12025    -1.94858     1.37590
  n-local   377.49450   377.49450   377.49450     0.00000     0.00000     0.00000
  augment    17.16043    17.16043    17.16043     0.00000     0.00000     0.00000
  Kinetic   623.48316   621.45677   619.71242     0.23122     0.39663     0.64371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99083     7.89345     9.22129     1.45313     1.70269     0.54635
  in kB       3.13711     2.47854     2.89548     0.45628     0.53464     0.17156
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.92 kB
  Total+kin.     5.292       4.279       5.180       0.375       0.574       0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17359461 eV

  energy  without entropy=     -460.90877065  energy(sigma->0) =     -461.04118263
 
 d Force = 0.1300597E-01[-0.573E-02, 0.317E-01]  d Energy = 0.1300407E-01 0.190E-05
 d Force = 0.8577467E-01[ 0.462E-01, 0.125E+00]  d Ewald  = 0.8578145E-01-0.678E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.173595  see above
  kinetic energy EKIN   =        10.029662
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.62 K)
  nose potential ES     =       -10.265070
  nose kinetic   EPS    =         0.065892
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343110 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.5712
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        803.55        799.02

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    6.0349: real time    6.4283


--------------------------------------- Iteration   1468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1176
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5862: real time    1.5865
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7618: real time    1.7988

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.9953774E-02  (-0.1062240E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0625623 magnetization 

  free energy =  -0.461183548314E+03  energy without entropy=  -0.460918188035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1119
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0824: real time    1.0826
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2722: real time    1.2880

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7676063E-05  (-0.7644191E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0625343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5988
  0.5988

  free energy =  -0.461183555990E+03  energy without entropy=  -0.460918187273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9445: real time    0.9447
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0697: real time    1.0875

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.5447328E-07  (-0.1394784E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0625343 magnetization 

  free energy =  -0.461183556044E+03  energy without entropy=  -0.460918193992E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.02884  -629.99991  -624.50406     1.92440     2.61847    -0.84653
  Hartree     7.77302     3.09245     5.83802     0.38780     0.79646    -0.61674
  E(xc)    -439.61842  -439.57565  -439.53260    -0.00871    -0.01965    -0.01609
  Local      15.83565    26.06459    20.91530    -1.14020    -2.01339     1.39569
  n-local   377.46257   377.46257   377.46257     0.00000     0.00000     0.00000
  augment    17.15976    17.15976    17.15976     0.00000     0.00000     0.00000
  Kinetic   623.31030   621.50396   619.79102     0.18953     0.39561     0.66807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98255     7.79627     9.21851     1.35282     1.77751     0.58440
  in kB       3.13452     2.44802     2.89461     0.42479     0.55814     0.18350
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.95 kB
  Total+kin.     5.346       4.282       5.212       0.346       0.598       0.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18355604 eV

  energy  without entropy=     -460.91819399  energy(sigma->0) =     -461.05087502
 
 d Force = 0.9944877E-02[-0.915E-02, 0.290E-01]  d Energy = 0.9961436E-02-0.166E-04
 d Force = 0.8082345E-01[ 0.405E-01, 0.121E+00]  d Ewald  = 0.8083062E-01-0.717E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.183556  see above
  kinetic energy EKIN   =        10.219315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.51 K)
  nose potential ES     =       -10.437606
  nose kinetic   EPS    =         0.057584
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344263 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3773: real time    0.5696
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        802.70        797.66

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    6.0941: real time    6.4821


--------------------------------------- Iteration   1469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5543: real time    1.5546
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7300: real time    1.7689

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.6191566E-02  (-0.1011369E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0624914 magnetization 

  free energy =  -0.461189747555E+03  energy without entropy=  -0.460923839291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.1148: real time    1.1150
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.3008: real time    1.3221

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.5967162E-05  (-0.5935709E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0624674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613

  free energy =  -0.461189753522E+03  energy without entropy=  -0.460923850474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9396: real time    0.9398
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0575: real time    1.0847

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3883315E-07  (-0.1059502E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0624674 magnetization 

  free energy =  -0.461189753561E+03  energy without entropy=  -0.460923845502E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.85138  -630.01365  -624.74195     1.85591     2.72425    -0.81832
  Hartree     7.77170     3.17399     5.68770     0.40721     0.82833    -0.63899
  E(xc)    -439.60951  -439.57442  -439.52938    -0.00684    -0.01920    -0.01736
  Local      15.85532    25.88178    21.24260    -1.15922    -2.07800     1.41337
  n-local   377.43632   377.43632   377.43632     0.00000     0.00000     0.00000
  augment    17.15924    17.15924    17.15924     0.00000     0.00000     0.00000
  Kinetic   623.13666   621.55477   619.87472     0.14831     0.39393     0.69119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98686     7.70653     9.21776     1.24537     1.84930     0.62988
  in kB       3.13587     2.41985     2.89437     0.39105     0.58068     0.19778
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.98 kB
  Total+kin.     5.400       4.287       5.241       0.315       0.622       0.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18975356 eV

  energy  without entropy=     -460.92384550  energy(sigma->0) =     -461.05679953
 
 d Force = 0.6169641E-02[-0.132E-01, 0.256E-01]  d Energy = 0.6197517E-02-0.279E-04
 d Force = 0.7415229E-01[ 0.331E-01, 0.115E+00]  d Ewald  = 0.7415970E-01-0.741E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.189754  see above
  kinetic energy EKIN   =        10.393696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.93 K)
  nose potential ES     =       -10.596239
  nose kinetic   EPS    =         0.046971
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345326 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3757: real time    0.5670
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        801.41        797.81

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0781: real time    6.4703


--------------------------------------- Iteration   1470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5110: real time    1.5116
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6866: real time    1.7245

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1846476E-02  (-0.9612349E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624495 magnetization 

  free energy =  -0.461191599998E+03  energy without entropy=  -0.460925158468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0714: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2667: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6365095E-05  (-0.6347620E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782

  free energy =  -0.461191606363E+03  energy without entropy=  -0.460925156564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9055: real time    0.9057
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0260: real time    1.0486

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5088350E-07  (-0.1186124E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624220 magnetization 

  free energy =  -0.461191606414E+03  energy without entropy=  -0.460925162685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.67136  -630.01619  -624.98535     1.78110     2.82688    -0.77932
  Hartree     7.77045     3.25843     5.54003     0.42447     0.85949    -0.66121
  E(xc)    -439.60013  -439.57541  -439.52664    -0.00512    -0.01865    -0.01863
  Local      15.87843    25.68596    21.56412    -1.17693    -2.14132     1.42910
  n-local   377.41478   377.41478   377.41478     0.00000     0.00000     0.00000
  augment    17.15890    17.15890    17.15890     0.00000     0.00000     0.00000
  Kinetic   622.96502   621.60931   619.96257     0.10790     0.39171     0.71279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00460     7.62428     9.21691     1.13143     1.91811     0.68272
  in kB       3.14144     2.39402     2.89411     0.35527     0.60229     0.21437
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.00 kB
  Total+kin.     5.455       4.293       5.264       0.284       0.645       0.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19160641 eV

  energy  without entropy=     -460.92516268  energy(sigma->0) =     -461.05838455
 
 d Force = 0.1849064E-02[-0.178E-01, 0.215E-01]  d Energy = 0.1852853E-02-0.379E-05
 d Force = 0.6593670E-01[ 0.242E-01, 0.108E+00]  d Ewald  = 0.6594385E-01-0.715E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.191606  see above
  kinetic energy EKIN   =        10.546841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.68 K)
  nose potential ES     =       -10.736668
  nose kinetic   EPS    =         0.035203
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346232 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3784: real time    0.5769
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        801.80        797.58

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.9710: real time    6.3479


--------------------------------------- Iteration   1471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5965: real time    1.5968
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7726: real time    1.8115

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2958169E-02  (-0.9757007E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624166 magnetization 

  free energy =  -0.461188648195E+03  energy without entropy=  -0.460921683414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0483: real time    1.0487
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2590

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1092687E-04  (-0.1089957E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0623951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703

  free energy =  -0.461188659122E+03  energy without entropy=  -0.460921700117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1296: real time    0.1434
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0009: real time    1.0013
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1587: real time    1.1732

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.8954885E-07  (-0.1872789E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0623951 magnetization 

  free energy =  -0.461188659211E+03  energy without entropy=  -0.460921694659E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.48979  -630.00704  -625.23251     1.70027     2.92536    -0.72986
  Hartree     7.76620     3.34816     5.39209     0.43927     0.88943    -0.68330
  E(xc)    -439.59020  -439.57807  -439.52499    -0.00355    -0.01808    -0.01988
  Local      15.90769    25.47463    21.88169    -1.19304    -2.20200     1.44302
  n-local   377.40214   377.40214   377.40214     0.00000     0.00000     0.00000
  augment    17.15869    17.15869    17.15869     0.00000     0.00000     0.00000
  Kinetic   622.79676   621.66841   620.05328     0.06894     0.38920     0.73282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03999     7.55544     9.21889     1.01190     1.98392     0.74280
  in kB       3.15255     2.37240     2.89473     0.31773     0.62295     0.23324
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.03 kB
  Total+kin.     5.509       4.300       5.281       0.252       0.667       0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18865921 eV

  energy  without entropy=     -460.92169466  energy(sigma->0) =     -461.05517693
 
 d Force =-0.2939799E-02[-0.228E-01, 0.170E-01]  d Energy =-0.2947203E-02 0.740E-05
 d Force = 0.5641737E-01[ 0.142E-01, 0.987E-01]  d Ewald  = 0.5642476E-01-0.739E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.188659  see above
  kinetic energy EKIN   =        10.673252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.61 K)
  nose potential ES     =       -10.855118
  nose kinetic   EPS    =         0.023567
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346958 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3781: real time    0.5736
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        802.34        796.68

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    6.1587: real time    6.5325


--------------------------------------- Iteration   1472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1200
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5564: real time    1.5568
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7319: real time    1.7720

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.8176194E-02  (-0.8905485E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0624111 magnetization 

  free energy =  -0.461180482927E+03  energy without entropy=  -0.460913030794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1117
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0613: real time    1.0615
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2668

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7405221E-05  (-0.7386118E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0623940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866

  free energy =  -0.461180490333E+03  energy without entropy=  -0.460913032993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0066: real time    1.0070
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1340: real time    1.1524

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5015772E-07  (-0.1202554E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0623940 magnetization 

  free energy =  -0.461180490383E+03  energy without entropy=  -0.460913038097E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2283: real time    0.2284
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.30781  -629.98588  -625.48156     1.61375     3.01858    -0.67050
  Hartree     7.76216     3.43972     5.24930     0.45138     0.91782    -0.70527
  E(xc)    -439.58055  -439.58142  -439.52510    -0.00211    -0.01754    -0.02105
  Local      15.93942    25.25174    22.18843    -1.20717    -2.25877     1.45555
  n-local   377.39633   377.39633   377.39633     0.00000     0.00000     0.00000
  augment    17.15872    17.15872    17.15872     0.00000     0.00000     0.00000
  Kinetic   622.63415   621.73225   620.14612     0.03185     0.38650     0.75105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09093     7.49996     9.22075     0.88771     2.04659     0.80977
  in kB       3.16855     2.35498     2.89531     0.27874     0.64263     0.25427
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.05 kB
  Total+kin.     5.562       4.308       5.290       0.219       0.688       0.295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18049038 eV

  energy  without entropy=     -460.91303810  energy(sigma->0) =     -461.04676424
 
 d Force =-0.8166754E-02[-0.283E-01, 0.120E-01]  d Energy =-0.8168828E-02 0.207E-05
 d Force = 0.4591050E-01[ 0.323E-02, 0.886E-01]  d Ewald  = 0.4591805E-01-0.755E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.180490  see above
  kinetic energy EKIN   =        10.768138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.56 K)
  nose potential ES     =       -10.948470
  nose kinetic   EPS    =         0.013328
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347494 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5908
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.34        796.29

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time    6.0955: real time    6.5024


--------------------------------------- Iteration   1473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5118: real time    1.5122
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6870: real time    1.7265

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1366298E-01  (-0.8355910E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624415 magnetization 

  free energy =  -0.461166827348E+03  energy without entropy=  -0.460898920775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0676: real time    1.0679
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6404907E-05  (-0.6366156E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6033
  0.6033

  free energy =  -0.461166833753E+03  energy without entropy=  -0.460898934106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.9532: real time    0.9534
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0613: real time    1.0967

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.3404284E-07  (-0.1315072E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624308 magnetization 

  free energy =  -0.461166833787E+03  energy without entropy=  -0.460898928622E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2230: real time    0.2240
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.12673  -629.95266  -625.73066     1.52192     3.10541    -0.60207
  Hartree     7.75513     3.53547     5.10837     0.46071     0.94428    -0.72696
  E(xc)    -439.57248  -439.58463  -439.52747    -0.00082    -0.01709    -0.02212
  Local      15.97678    25.01518    22.48674    -1.21925    -2.31039     1.46685
  n-local   377.39532   377.39532   377.39532     0.00000     0.00000     0.00000
  augment    17.15906    17.15906    17.15906     0.00000     0.00000     0.00000
  Kinetic   622.47842   621.80156   620.23968    -0.00282     0.38377     0.76755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.15400     7.45780     9.21954     0.75974     2.10598     0.88324
  in kB       3.18835     2.34175     2.89493     0.23856     0.66128     0.27734
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.07 kB
  Total+kin.     5.610       4.316       5.289       0.186       0.708       0.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16683379 eV

  energy  without entropy=     -460.89892862  energy(sigma->0) =     -461.03288120
 
 d Force =-0.1367061E-01[-0.340E-01, 0.662E-02]  d Energy =-0.1365660E-01-0.140E-04
 d Force = 0.3478042E-01[-0.816E-02, 0.777E-01]  d Ewald  = 0.3478807E-01-0.765E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.166834  see above
  kinetic energy EKIN   =        10.827824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.41 K)
  nose potential ES     =       -11.014385
  nose kinetic   EPS    =         0.005566
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347829 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3789: real time    0.5724
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        801.99        795.86

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9992: real time    6.3952


--------------------------------------- Iteration   1474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1235
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5849: real time    1.5851
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7604: real time    1.8042

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1913680E-01  (-0.9700212E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625150 magnetization 

  free energy =  -0.461147696954E+03  energy without entropy=  -0.460879387161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0716: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2759

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9145170E-05  (-0.9163389E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7470
  0.7470

  free energy =  -0.461147706100E+03  energy without entropy=  -0.460879392442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9446: real time    0.9448
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0698: real time    1.0887

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7871859E-07  (-0.1426407E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625019 magnetization 

  free energy =  -0.461147706178E+03  energy without entropy=  -0.460879396773E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.94799  -629.90753  -625.97796     1.42517     3.18470    -0.52562
  Hartree     7.74839     3.63199     4.97410     0.46703     0.96854    -0.74832
  E(xc)    -439.56728  -439.58736  -439.53237     0.00028    -0.01677    -0.02313
  Local      16.01615    24.76927    22.77072    -1.22883    -2.35571     1.47727
  n-local   377.39473   377.39473   377.39473     0.00000     0.00000     0.00000
  augment    17.15965    17.15965    17.15965     0.00000     0.00000     0.00000
  Kinetic   622.33127   621.87641   620.33289    -0.03470     0.38110     0.78235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22342     7.42568     9.21028     0.62895     2.16185     0.96255
  in kB       3.21015     2.33166     2.89202     0.19749     0.67882     0.30224
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.08 kB
  Total+kin.     5.651       4.322       5.276       0.153       0.727       0.345


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14770618 eV

  energy  without entropy=     -460.87939677  energy(sigma->0) =     -461.01355148
 
 d Force =-0.1914403E-01[-0.394E-01, 0.112E-02]  d Energy =-0.1912761E-01-0.164E-04
 d Force = 0.2343289E-01[-0.196E-01, 0.665E-01]  d Ewald  = 0.2344041E-01-0.753E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147706  see above
  kinetic energy EKIN   =        10.850120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.11 K)
  nose potential ES     =       -11.051392
  nose kinetic   EPS    =         0.001043
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347935 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5660
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        801.99        795.39

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time    6.0758: real time    6.4490


--------------------------------------- Iteration   1475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1267
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5955: real time    1.5957
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7718: real time    1.8174

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2433824E-01  (-0.1059174E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626057 magnetization 

  free energy =  -0.461123367864E+03  energy without entropy=  -0.460854702600E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2732

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8058549E-05  (-0.8010025E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5860
  0.5860

  free energy =  -0.461123375923E+03  energy without entropy=  -0.460854719573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9629: real time    0.9631
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0941: real time    1.1126

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1577337E-07  (-0.1595770E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625960 magnetization 

  free energy =  -0.461123375938E+03  energy without entropy=  -0.460854713516E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.77315  -629.85091  -626.22173     1.32396     3.25536    -0.44246
  Hartree     7.73836     3.73161     4.84338     0.47016     0.99014    -0.76930
  E(xc)    -439.56553  -439.58993  -439.53957     0.00118    -0.01653    -0.02408
  Local      16.06115    24.51260    23.04286    -1.23564    -2.39350     1.48718
  n-local   377.39713   377.39713   377.39713     0.00000     0.00000     0.00000
  augment    17.16040    17.16040    17.16040     0.00000     0.00000     0.00000
  Kinetic   622.19340   621.95694   620.42425    -0.06325     0.37860     0.79544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30027     7.40634     9.19522     0.49641     2.21408     1.04679
  in kB       3.23428     2.32559     2.88730     0.15587     0.69522     0.32869
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.09 kB
  Total+kin.     5.685       4.327       5.252       0.119       0.744       0.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12337594 eV

  energy  without entropy=     -460.85471352  energy(sigma->0) =     -460.98904473
 
 d Force =-0.2433549E-01[-0.445E-01,-0.413E-02]  d Energy =-0.2433024E-01-0.525E-05
 d Force = 0.1230098E-01[-0.307E-01, 0.553E-01]  d Ewald  = 0.1230856E-01-0.758E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2168


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.123376  see above
  kinetic energy EKIN   =        10.834417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.62 K)
  nose potential ES     =       -11.058941
  nose kinetic   EPS    =         0.000103
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347797 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.6134
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        802.30        795.04

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1147: real time    6.5518


--------------------------------------- Iteration   1476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1242
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5871: real time    1.5874
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.7624: real time    1.8107

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2917819E-01  (-0.1103597E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627107 magnetization 

  free energy =  -0.461094197737E+03  energy without entropy=  -0.460825244237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0821: real time    1.0823
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2682: real time    1.2906

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7499251E-05  (-0.7505358E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7248
  0.7248

  free energy =  -0.461094205236E+03  energy without entropy=  -0.460825247991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0626: real time    1.0628
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1911: real time    1.2094

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7761082E-07  (-0.1317488E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627071 magnetization 

  free energy =  -0.461094205314E+03  energy without entropy=  -0.460825251745E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.60378  -629.78347  -626.46038     1.21877     3.31636    -0.35405
  Hartree     7.72843     3.83041     4.72079     0.47001     1.00875    -0.78981
  E(xc)    -439.56710  -439.59319  -439.54839     0.00189    -0.01631    -0.02493
  Local      16.10804    24.25078    23.29772    -1.23924    -2.42267     1.49688
  n-local   377.40502   377.40502   377.40502     0.00000     0.00000     0.00000
  augment    17.16130    17.16130    17.16130     0.00000     0.00000     0.00000
  Kinetic   622.06667   622.04214   620.51237    -0.08835     0.37636     0.80694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.38708     7.40148     9.17693     0.36307     2.26251     1.13503
  in kB       3.26154     2.32406     2.88155     0.11400     0.71043     0.35640
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.09 kB
  Total+kin.     5.713       4.332       5.219       0.086       0.760       0.398


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09420531 eV

  energy  without entropy=     -460.82525174  energy(sigma->0) =     -460.95972853
 
 d Force =-0.2917055E-01[-0.493E-01,-0.902E-02]  d Energy =-0.2917062E-01 0.736E-07
 d Force = 0.1820066E-02[-0.409E-01, 0.446E-01]  d Ewald  = 0.1827420E-02-0.735E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.094205  see above
  kinetic energy EKIN   =        10.781564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.98 K)
  nose potential ES     =       -11.037419
  nose kinetic   EPS    =         0.002635
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347426 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5593
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        801.52        794.61

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.2135: real time    6.6002


--------------------------------------- Iteration   1477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1250
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6040: real time    1.6044
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7805: real time    1.8258

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3343381E-01  (-0.1107282E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0628253 magnetization 

  free energy =  -0.461060771431E+03  energy without entropy=  -0.460791585529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0713: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2825

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9576487E-05  (-0.9555173E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0628296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  0.6392

  free energy =  -0.461060781007E+03  energy without entropy=  -0.460791600357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1159
    SETDIJ:  cpu time    0.0266: real time    0.0357
     EDDAV:  cpu time    1.0187: real time    1.0190
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1471: real time    1.1736

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.6143046E-07  (-0.1757545E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0628296 magnetization 

  free energy =  -0.461060781069E+03  energy without entropy=  -0.460791596201E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.44148  -629.70609  -626.69248     1.11013     3.36683    -0.26203
  Hartree     7.71473     3.93100     4.60307     0.46653     1.02411    -0.80970
  E(xc)    -439.57138  -439.59811  -439.55788     0.00243    -0.01604    -0.02566
  Local      16.16083    23.98270    23.53819    -1.23944    -2.44240     1.50656
  n-local   377.41873   377.41873   377.41873     0.00000     0.00000     0.00000
  augment    17.16230    17.16230    17.16230     0.00000     0.00000     0.00000
  Kinetic   621.95150   622.13133   620.59605    -0.10977     0.37442     0.81704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.48374     7.41036     9.15648     0.22988     2.30691     1.22621
  in kB       3.29189     2.32685     2.87513     0.07218     0.72437     0.38503
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.08 kB
  Total+kin.     5.734       4.335       5.176       0.053       0.774       0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06078107 eV

  energy  without entropy=     -460.79159620  energy(sigma->0) =     -460.92618863
 
 d Force =-0.3345131E-01[-0.534E-01,-0.135E-01]  d Energy =-0.3342425E-01-0.271E-04
 d Force =-0.7588811E-02[-0.499E-01, 0.348E-01]  d Ewald  =-0.7582028E-02-0.678E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.060781  see above
  kinetic energy EKIN   =        10.693938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.25 K)
  nose potential ES     =       -10.988129
  nose kinetic   EPS    =         0.008102
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346870 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5627
    FEWALD:  cpu time    0.0239: real time    0.0277

 real space projection operators:
  total allocation   :       6395.43 KBytes
  max/ min on nodes  :        801.45        794.57

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1779: real time    6.5597


--------------------------------------- Iteration   1478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5876: real time    1.5877
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7637: real time    1.8009

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3702165E-01  (-0.9839951E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0629559 magnetization 

  free energy =  -0.461023759355E+03  energy without entropy=  -0.460754408308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0718: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9641807E-05  (-0.9640125E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0629641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277

  free energy =  -0.461023768997E+03  energy without entropy=  -0.460754415683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1088
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9484: real time    0.9488
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0729: real time    1.0868

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8669940E-07  (-0.1615279E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0629641 magnetization 

  free energy =  -0.461023769083E+03  energy without entropy=  -0.460754418887E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2959: real time    0.2963
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.28779  -629.61986  -626.91686     0.99859     3.40602    -0.16813
  Hartree     7.70048     4.02929     4.49406     0.45984     1.03608    -0.82895
  E(xc)    -439.57775  -439.60530  -439.56716     0.00284    -0.01569    -0.02626
  Local      16.21632    23.71451    23.75990    -1.23600    -2.45214     1.51664
  n-local   377.43507   377.43507   377.43507     0.00000     0.00000     0.00000
  augment    17.16341    17.16341    17.16341     0.00000     0.00000     0.00000
  Kinetic   621.84888   622.22327   620.67469    -0.12756     0.37277     0.82589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.58712     7.42889     9.13162     0.09772     2.34706     1.31919
  in kB       3.32435     2.33267     2.86733     0.03068     0.73697     0.41422
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.07 kB
  Total+kin.     5.749       4.337       5.124       0.021       0.785       0.450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02376908 eV

  energy  without entropy=     -460.75441889  energy(sigma->0) =     -460.88909399
 
 d Force =-0.3703091E-01[-0.568E-01,-0.173E-01]  d Energy =-0.3701199E-01-0.189E-04
 d Force =-0.1554010E-01[-0.574E-01, 0.263E-01]  d Ewald  =-0.1553387E-01-0.623E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023769  see above
  kinetic energy EKIN   =        10.575256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.57 K)
  nose potential ES     =       -10.913233
  nose kinetic   EPS    =         0.015626
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346119 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5669
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        802.07        794.61

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time    6.0959: real time    6.4637


--------------------------------------- Iteration   1479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5924: real time    1.5926
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7677: real time    1.8063

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3982614E-01  (-0.9164261E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631052 magnetization 

  free energy =  -0.460983942857E+03  energy without entropy=  -0.460714483498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0949: real time    1.0954
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2786: real time    1.3045

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1009519E-04  (-0.1006833E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6051
  0.6051

  free energy =  -0.460983952952E+03  energy without entropy=  -0.460714501634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1411: real time    1.1413
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2686: real time    1.2841

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.7828703E-07  (-0.2097130E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631165 magnetization 

  free energy =  -0.460983953031E+03  energy without entropy=  -0.460714496972E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0587
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.14419  -629.52607  -627.13255     0.88475     3.43342    -0.07413
  Hartree     7.68229     4.12749     4.39088     0.44998     1.04445    -0.84761
  E(xc)    -439.58566  -439.61483  -439.57560     0.00316    -0.01523    -0.02678
  Local      16.27847    23.44563    23.96572    -1.22866    -2.45136     1.52753
  n-local   377.46002   377.46002   377.46002     0.00000     0.00000     0.00000
  augment    17.16463    17.16463    17.16463     0.00000     0.00000     0.00000
  Kinetic   621.75843   622.31722   620.74735    -0.14166     0.37146     0.83362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.70249     7.46259     9.10896    -0.03243     2.38273     1.41263
  in kB       3.36058     2.34325     2.86021    -0.01018     0.74818     0.44356
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.06 kB
  Total+kin.     5.760       4.339       5.068      -0.011       0.795       0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98395303 eV

  energy  without entropy=     -460.71449697  energy(sigma->0) =     -460.84922500
 
 d Force =-0.3981150E-01[-0.593E-01,-0.203E-01]  d Energy =-0.3981605E-01 0.456E-05
 d Force =-0.2170916E-01[-0.629E-01, 0.195E-01]  d Ewald  =-0.2170334E-01-0.582E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.983953  see above
  kinetic energy EKIN   =        10.430310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.06 K)
  nose potential ES     =       -10.815655
  nose kinetic   EPS    =         0.024110
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345188 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6479
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        802.66        794.69

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.3067: real time    6.7902


--------------------------------------- Iteration   1480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1285
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5910: real time    1.5912
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7662: real time    1.8145

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4166659E-01  (-0.9517699E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632717 magnetization 

  free energy =  -0.460942286367E+03  energy without entropy=  -0.460672782183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0817: real time    1.0820
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2942

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1162237E-04  (-0.1163826E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738

  free energy =  -0.460942297990E+03  energy without entropy=  -0.460672793438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0613: real time    1.0615
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1778: real time    1.2054

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1163180E-06  (-0.1940709E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632833 magnetization 

  free energy =  -0.460942298106E+03  energy without entropy=  -0.460672795298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3351: real time    0.3357
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.01201  -629.42617  -627.33881     0.76921     3.44867     0.01821
  Hartree     7.66294     4.22167     4.29652     0.43706     1.04923    -0.86548
  E(xc)    -439.59446  -439.62617  -439.58299     0.00333    -0.01467    -0.02727
  Local      16.34478    23.18196    24.15270    -1.21709    -2.43998     1.53943
  n-local   377.48696   377.48696   377.48696     0.00000     0.00000     0.00000
  augment    17.16595    17.16595    17.16595     0.00000     0.00000     0.00000
  Kinetic   621.68020   622.41204   620.81355    -0.15217     0.37038     0.84036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.82288     7.50476     9.08239    -0.15966     2.41363     1.50525
  in kB       3.39838     2.35649     2.85187    -0.05013     0.75788     0.47265
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.04 kB
  Total+kin.     5.765       4.340       5.005      -0.042       0.802       0.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94229811 eV

  energy  without entropy=     -460.67279530  energy(sigma->0) =     -460.80754670
 
 d Force =-0.4166080E-01[-0.608E-01,-0.225E-01]  d Energy =-0.4165492E-01-0.588E-05
 d Force =-0.2583555E-01[-0.663E-01, 0.146E-01]  d Ewald  =-0.2583031E-01-0.524E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.942298  see above
  kinetic energy EKIN   =        10.264729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.92 K)
  nose potential ES     =       -10.698972
  nose kinetic   EPS    =         0.032396
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344145 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5720
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6395.94 KBytes
  max/ min on nodes  :        802.66        794.49

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1916: real time    6.5976


--------------------------------------- Iteration   1481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1203
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.6052: real time    1.6056
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7809: real time    1.8223

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4244852E-01  (-0.9225531E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634418 magnetization 

  free energy =  -0.460899849474E+03  energy without entropy=  -0.460630348533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1661: real time    0.1789
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3281: real time    1.3417

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9719933E-05  (-0.9663916E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6137
  0.6137

  free energy =  -0.460899859194E+03  energy without entropy=  -0.460630364964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9885: real time    0.9887
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1159: real time    1.1277

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3254263E-07  (-0.1928564E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634579 magnetization 

  free energy =  -0.460899859226E+03  energy without entropy=  -0.460630360616E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.89244  -629.32170  -627.53511     0.65260     3.45168     0.10716
  Hartree     7.63898     4.31417     4.20828     0.42108     1.05034    -0.88258
  E(xc)    -439.60324  -439.63845  -439.58939     0.00330    -0.01400    -0.02770
  Local      16.41945    22.92270    24.32394    -1.20100    -2.41790     1.55264
  n-local   377.50896   377.50896   377.50896     0.00000     0.00000     0.00000
  augment    17.16733    17.16733    17.16733     0.00000     0.00000     0.00000
  Kinetic   621.61310   622.50676   620.87241    -0.15917     0.36948     0.84627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.94064     7.54828     9.04493    -0.28318     2.43960     1.59580
  in kB       3.43536     2.37016     2.84010    -0.08892     0.76603     0.50108
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.01 kB
  Total+kin.     5.765       4.340       4.936      -0.073       0.807       0.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89985923 eV

  energy  without entropy=     -460.63036062  energy(sigma->0) =     -460.76510992
 
 d Force =-0.4242434E-01[-0.612E-01,-0.237E-01]  d Energy =-0.4243888E-01 0.145E-04
 d Force =-0.2772882E-01[-0.673E-01, 0.119E-01]  d Ewald  =-0.2772441E-01-0.441E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.899859  see above
  kinetic energy EKIN   =        10.084719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.33 K)
  nose potential ES     =       -10.567265
  nose kinetic   EPS    =         0.039411
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342995 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5559
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        802.81        794.49

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.2149: real time    6.5599


--------------------------------------- Iteration   1482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5831: real time    1.5834
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7589: real time    1.7996

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4209785E-01  (-0.9964540E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0636093 magnetization 

  free energy =  -0.460857761344E+03  energy without entropy=  -0.460588311746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0473: real time    1.0478
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2316: real time    1.2549

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1005948E-04  (-0.1006151E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0636277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7262
  0.7262

  free energy =  -0.460857771404E+03  energy without entropy=  -0.460588323152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1087
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9677: real time    0.9680
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0918: real time    1.1057

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.9066935E-07  (-0.1532048E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0636277 magnetization 

  free energy =  -0.460857771495E+03  energy without entropy=  -0.460588323614E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.78653  -629.21430  -627.72117     0.53555     3.44255     0.19112
  Hartree     7.61297     4.40116     4.12829     0.40231     1.04789    -0.89873
  E(xc)    -439.61093  -439.65072  -439.59511     0.00307    -0.01323    -0.02801
  Local      16.50032    22.67356    24.47778    -1.18029    -2.38542     1.56720
  n-local   377.54063   377.54063   377.54063     0.00000     0.00000     0.00000
  augment    17.16867    17.16867    17.16867     0.00000     0.00000     0.00000
  Kinetic   621.55683   622.59998   620.92339    -0.16293     0.36864     0.85152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.07047     7.60749     9.01099    -0.40229     2.46044     1.68311
  in kB       3.47612     2.38875     2.82945    -0.12632     0.77258     0.52850
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.99 kB
  Total+kin.     5.764       4.343       4.866      -0.103       0.810       0.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85777149 eV

  energy  without entropy=     -460.58832361  energy(sigma->0) =     -460.72304755
 
 d Force =-0.4211049E-01[-0.605E-01,-0.237E-01]  d Energy =-0.4208773E-01-0.228E-04
 d Force =-0.2726510E-01[-0.660E-01, 0.114E-01]  d Ewald  =-0.2726113E-01-0.397E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.857771  see above
  kinetic energy EKIN   =         9.896616
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.48 K)
  nose potential ES     =       -10.424977
  nose kinetic   EPS    =         0.044297
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341835 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5767
    FEWALD:  cpu time    0.0243: real time    0.0247

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.03        795.20

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0746: real time    6.4485


--------------------------------------- Iteration   1483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1221
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5866: real time    1.5868
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7622: real time    1.8047

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4079962E-01  (-0.9716966E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0637802 magnetization 

  free energy =  -0.460816971782E+03  energy without entropy=  -0.460547609661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1111
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0822: real time    1.0824
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2714: real time    1.2877

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1045057E-04  (-0.1043425E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0637987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.460816982233E+03  energy without entropy=  -0.460547625396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9437: real time    0.9439
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0717: real time    1.0847

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.5490301E-07  (-0.1850457E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0637987 magnetization 

  free energy =  -0.460816982288E+03  energy without entropy=  -0.460547622348E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.69512  -629.10563  -627.89683     0.41867     3.42158     0.26861
  Hartree     7.58159     4.48527     4.05450     0.38096     1.04193    -0.91400
  E(xc)    -439.61650  -439.66222  -439.60053     0.00265    -0.01234    -0.02814
  Local      16.59146    22.43341    24.61685    -1.15496    -2.34287     1.58340
  n-local   377.56609   377.56609   377.56609     0.00000     0.00000     0.00000
  augment    17.17001    17.17001    17.17001     0.00000     0.00000     0.00000
  Kinetic   621.51022   622.69043   620.96634    -0.16365     0.36775     0.85618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.19626     7.66587     8.96494    -0.51633     2.47605     1.76605
  in kB       3.51562     2.40708     2.81499    -0.16213     0.77748     0.55454
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.97 kB
  Total+kin.     5.759       4.345       4.792      -0.132       0.810       0.560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81698229 eV

  energy  without entropy=     -460.54762235  energy(sigma->0) =     -460.68230232
 
 d Force =-0.4079726E-01[-0.588E-01,-0.228E-01]  d Energy =-0.4078921E-01-0.805E-05
 d Force =-0.2441739E-01[-0.622E-01, 0.134E-01]  d Ewald  =-0.2441375E-01-0.364E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.816982  see above
  kinetic energy EKIN   =         9.706573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.58 K)
  nose potential ES     =       -10.276746
  nose kinetic   EPS    =         0.046507
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340648 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5689
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.95 KBytes
  max/ min on nodes  :        802.19        795.39

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0977: real time    6.4575


--------------------------------------- Iteration   1484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5773: real time    1.5775
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7526: real time    1.7903

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3845975E-01  (-0.9461631E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639475 magnetization 

  free energy =  -0.460778522486E+03  energy without entropy=  -0.460509280307E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0690: real time    1.0693
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7987534E-05  (-0.7990321E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  0.7115

  free energy =  -0.460778530474E+03  energy without entropy=  -0.460509288762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9954: real time    0.9956
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1230: real time    1.1386

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5954053E-07  (-0.1387455E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639650 magnetization 

  free energy =  -0.460778530533E+03  energy without entropy=  -0.460509288872E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3330: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -621.61886  -628.99739  -628.06211     0.30257     3.38927     0.33834
  Hartree     7.54765     4.56230     3.98836     0.35735     1.03262    -0.92824
  E(xc)    -439.61943  -439.67249  -439.60590     0.00209    -0.01135    -0.02810
  Local      16.69058    22.20822    24.74017    -1.12506    -2.29083     1.60126
  n-local   377.58588   377.58588   377.58588     0.00000     0.00000     0.00000
  augment    17.17132    17.17132    17.17132     0.00000     0.00000     0.00000
  Kinetic   621.47269   622.77658   621.00115    -0.16174     0.36672     0.86039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.31834     7.72293     8.90738    -0.62480     2.48643     1.84366
  in kB       3.55395     2.42500     2.79691    -0.19619     0.78074     0.57891
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.94 kB
  Total+kin.     5.752       4.347       4.716      -0.160       0.808       0.576


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77853053 eV

  energy  without entropy=     -460.50928887  energy(sigma->0) =     -460.64390970
 
 d Force =-0.3848027E-01[-0.562E-01,-0.208E-01]  d Energy =-0.3845175E-01-0.285E-04
 d Force =-0.1921855E-01[-0.561E-01, 0.177E-01]  d Ewald  =-0.1921579E-01-0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.778531  see above
  kinetic energy EKIN   =         9.520441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.80 K)
  nose potential ES     =       -10.127262
  nose kinetic   EPS    =         0.045847
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339504 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5871
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        801.88        794.53

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1239: real time    6.5059


--------------------------------------- Iteration   1485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5838: real time    1.5842
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7592: real time    1.7971

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3524835E-01  (-0.1011989E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641101 magnetization 

  free energy =  -0.460743282120E+03  energy without entropy=  -0.460474177789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0837: real time    1.0839
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2916

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8197831E-05  (-0.8164720E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

  free energy =  -0.460743290317E+03  energy without entropy=  -0.460474189001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1081
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9395: real time    0.9397
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0635: real time    1.0769

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4546928E-07  (-0.1603428E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641286 magnetization 

  free energy =  -0.460743290363E+03  energy without entropy=  -0.460474187085E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2262: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.55819  -628.89129  -628.21713     0.18784     3.34631     0.39918
  Hartree     7.50790     4.63505     3.92807     0.33161     1.02012    -0.94142
  E(xc)    -439.61992  -439.68137  -439.61122     0.00141    -0.01032    -0.02789
  Local      16.80189    21.99642    24.85005    -1.09048    -2.22990     1.62080
  n-local   377.61076   377.61076   377.61076     0.00000     0.00000     0.00000
  augment    17.17262    17.17262    17.17262     0.00000     0.00000     0.00000
  Kinetic   621.44248   622.85745   621.02813    -0.15746     0.36550     0.86417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.44605     7.78815     8.84978    -0.72708     2.49170     1.91484
  in kB       3.59405     2.44547     2.77883    -0.22830     0.78239     0.60126
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.91 kB
  Total+kin.     5.747       4.353       4.642      -0.186       0.805       0.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74329036 eV

  energy  without entropy=     -460.47418709  energy(sigma->0) =     -460.60873872
 
 d Force =-0.3527079E-01[-0.526E-01,-0.179E-01]  d Energy =-0.3524017E-01-0.306E-04
 d Force =-0.1176712E-01[-0.478E-01, 0.243E-01]  d Ewald  =-0.1176443E-01-0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.743290  see above
  kinetic energy EKIN   =         9.343516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.30 K)
  nose potential ES     =        -9.981117
  nose kinetic   EPS    =         0.042475
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338416 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5834
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        802.46        793.87

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0882: real time    6.4652


--------------------------------------- Iteration   1486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6077: real time    1.6079
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7828: real time    1.8231

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3110856E-01  (-0.1028298E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0642659 magnetization 

  free energy =  -0.460712181757E+03  energy without entropy=  -0.460443229082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1086
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0722: real time    1.0726
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9739310E-05  (-0.9745007E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0642814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7490
  0.7490

  free energy =  -0.460712191496E+03  energy without entropy=  -0.460443239586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9616: real time    0.9621
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0882: real time    1.1047

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8939833E-07  (-0.1625924E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0642814 magnetization 

  free energy =  -0.460712191586E+03  energy without entropy=  -0.460443239949E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -621.51336  -628.78898  -628.36206     0.07502     3.29352     0.45025
  Hartree     7.46470     4.69997     3.87420     0.30395     1.00465    -0.95333
  E(xc)    -439.61886  -439.68890  -439.61628     0.00064    -0.00932    -0.02758
  Local      16.92377    21.80297    24.94642    -1.05117    -2.16088     1.64183
  n-local   377.63296   377.63296   377.63296     0.00000     0.00000     0.00000
  augment    17.17385    17.17385    17.17385     0.00000     0.00000     0.00000
  Kinetic   621.41834   622.93187   621.04733    -0.15116     0.36406     0.86761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.56992     7.85224     8.78494    -0.82271     2.49202     1.97877
  in kB       3.63295     2.46560     2.75847    -0.25833     0.78249     0.62133
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.89 kB
  Total+kin.     5.742       4.362       4.570      -0.212       0.799       0.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71219159 eV

  energy  without entropy=     -460.44323995  energy(sigma->0) =     -460.57771577
 
 d Force =-0.3113884E-01[-0.481E-01,-0.142E-01]  d Energy =-0.3109878E-01-0.401E-04
 d Force =-0.2213085E-02[-0.375E-01, 0.331E-01]  d Ewald  =-0.2210989E-02-0.210E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.712192  see above
  kinetic energy EKIN   =         9.180585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.24 K)
  nose potential ES     =        -9.842679
  nose kinetic   EPS    =         0.036865
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337421 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5598
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        802.85        794.30

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1289: real time    6.4886


--------------------------------------- Iteration   1487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5925: real time    1.5928
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7694: real time    1.8070

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2613658E-01  (-0.9758575E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0643955 magnetization 

  free energy =  -0.460686054918E+03  energy without entropy=  -0.460417259329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0822: real time    1.0830
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2667: real time    1.2956

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8838643E-05  (-0.8799667E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0644134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.6054

  free energy =  -0.460686063757E+03  energy without entropy=  -0.460417269676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9456: real time    0.9459
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0582: real time    1.0853

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.2935667E-07  (-0.1609628E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0644134 magnetization 

  free energy =  -0.460686063786E+03  energy without entropy=  -0.460417269287E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.48444  -628.69211  -628.49709    -0.03535     3.23185     0.49084
  Hartree     7.41522     4.75953     3.82584     0.27461     0.98643    -0.96402
  E(xc)    -439.61743  -439.69527  -439.62070    -0.00019    -0.00836    -0.02721
  Local      17.05994    21.62642    25.03052    -1.00730    -2.08464     1.66433
  n-local   377.65115   377.65115   377.65115     0.00000     0.00000     0.00000
  augment    17.17493    17.17493    17.17493     0.00000     0.00000     0.00000
  Kinetic   621.39832   622.99896   621.05933    -0.14303     0.36238     0.87079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.68619     7.91212     8.71249    -0.91126     2.48765     2.03472
  in kB       3.66946     2.48440     2.73572    -0.28613     0.78112     0.63890
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.87 kB
  Total+kin.     5.737       4.372       4.500      -0.236       0.792       0.611


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68606379 eV

  energy  without entropy=     -460.41726929  energy(sigma->0) =     -460.55166654
 
 d Force =-0.2615897E-01[-0.429E-01,-0.946E-02]  d Energy =-0.2612780E-01-0.312E-04
 d Force = 0.9242364E-02[-0.253E-01, 0.438E-01]  d Ewald  = 0.9244190E-02-0.183E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.686064  see above
  kinetic energy EKIN   =         9.035779
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.74 K)
  nose potential ES     =        -9.715967
  nose kinetic   EPS    =         0.029726
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336525 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.6084
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        802.93        793.79

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0886: real time    6.5516


--------------------------------------- Iteration   1488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5574: real time    1.5577
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7332: real time    1.7751

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2045034E-01  (-0.8972994E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0645017 magnetization 

  free energy =  -0.460665613418E+03  energy without entropy=  -0.460396974680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0684: real time    1.0688
       DOS:  cpu time    0.0026: real time    0.0037
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2835

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7917431E-05  (-0.7912185E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0645205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.460665621336E+03  energy without entropy=  -0.460396983920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9487: real time    0.9489
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0739: real time    1.0925

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4146432E-07  (-0.1402696E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0645205 magnetization 

  free energy =  -0.460665621377E+03  energy without entropy=  -0.460396983680E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -621.47132  -628.60226  -628.62241    -0.14279     3.16236     0.52047
  Hartree     7.36177     4.81066     3.78291     0.24394     0.96581    -0.97324
  E(xc)    -439.61676  -439.70065  -439.62414    -0.00102    -0.00743    -0.02682
  Local      17.20871    21.47095    25.10288    -0.95918    -2.00231     1.68798
  n-local   377.65874   377.65874   377.65874     0.00000     0.00000     0.00000
  augment    17.17582    17.17582    17.17582     0.00000     0.00000     0.00000
  Kinetic   621.38099   623.05793   621.06456    -0.13339     0.36050     0.87381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.78646     7.95971     8.62685    -0.99245     2.47893     2.08220
  in kB       3.70094     2.49934     2.70883    -0.31163     0.77838     0.65381
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.85 kB
  Total+kin.     5.730       4.382       4.432      -0.258       0.784       0.617


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66562138 eV

  energy  without entropy=     -460.39698368  energy(sigma->0) =     -460.53130253
 
 d Force =-0.2045641E-01[-0.368E-01,-0.407E-02]  d Energy =-0.2044241E-01-0.140E-04
 d Force = 0.2234949E-01[-0.116E-01, 0.563E-01]  d Ewald  = 0.2235128E-01-0.179E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.665621  see above
  kinetic energy EKIN   =         8.912517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.91 K)
  nose potential ES     =        -9.604557
  nose kinetic   EPS    =         0.021916
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335745 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5898
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        802.89        794.38

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0658: real time    6.4854


--------------------------------------- Iteration   1489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5711: real time    1.5714
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7470: real time    1.7869

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1415668E-01  (-0.9145901E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0645812 magnetization 

  free energy =  -0.460651464654E+03  energy without entropy=  -0.460382974129E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0694: real time    1.0697
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9030221E-05  (-0.9030892E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0645957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.460651473684E+03  energy without entropy=  -0.460382986957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9177: real time    0.9179
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0436: real time    1.0584

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5504080E-07  (-0.1469442E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0645957 magnetization 

  free energy =  -0.460651473739E+03  energy without entropy=  -0.460382985280E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.47368  -628.52093  -628.73820    -0.24686     3.08619     0.53887
  Hartree     7.30188     4.85559     3.74500     0.21225     0.94290    -0.98102
  E(xc)    -439.61746  -439.70512  -439.62642    -0.00181    -0.00650    -0.02640
  Local      17.37317    21.33508    25.16421    -0.90722    -1.91480     1.71258
  n-local   377.66684   377.66684   377.66684     0.00000     0.00000     0.00000
  augment    17.17646    17.17646    17.17646     0.00000     0.00000     0.00000
  Kinetic   621.36448   623.10819   621.06373    -0.12237     0.35856     0.87673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.88020     8.00462     8.54013    -1.06602     2.46635     2.12077
  in kB       3.73038     2.51345     2.68160    -0.33473     0.77443     0.66592
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.83 kB
  Total+kin.     5.726       4.396       4.369      -0.279       0.774       0.621


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65147374 eV

  energy  without entropy=     -460.38298528  energy(sigma->0) =     -460.51722951
 
 d Force =-0.1415496E-01[-0.304E-01, 0.205E-02]  d Energy =-0.1414764E-01-0.732E-05
 d Force = 0.3683431E-01[ 0.336E-02, 0.703E-01]  d Ewald  = 0.3683598E-01-0.167E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.651474  see above
  kinetic energy EKIN   =         8.813525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.83 K)
  nose potential ES     =        -9.511490
  nose kinetic   EPS    =         0.014329
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335111 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5559
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        802.46        793.44

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    6.0319: real time    6.3924


--------------------------------------- Iteration   1490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5302: real time    1.5305
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7078: real time    1.7429

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.7440030E-02  (-0.7879107E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0646268 magnetization 

  free energy =  -0.460644033654E+03  energy without entropy=  -0.460375679771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1164
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2579: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6806266E-05  (-0.6782328E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0646397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  0.6903

  free energy =  -0.460644040461E+03  energy without entropy=  -0.460375689123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0050: real time    1.0053
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1321: real time    1.1485

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4237336E-07  (-0.1315616E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0646397 magnetization 

  free energy =  -0.460644040503E+03  energy without entropy=  -0.460375687787E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.49106  -628.44958  -628.84456    -0.34714     3.00452     0.54597
  Hartree     7.23771     4.89187     3.71170     0.17977     0.91800    -0.98726
  E(xc)    -439.61948  -439.70848  -439.62741    -0.00254    -0.00555    -0.02592
  Local      17.55131    21.22199    25.21542    -0.85176    -1.82331     1.73786
  n-local   377.65812   377.65812   377.65812     0.00000     0.00000     0.00000
  augment    17.17683    17.17683    17.17683     0.00000     0.00000     0.00000
  Kinetic   621.34793   623.14943   621.05699    -0.11014     0.35665     0.87956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.94987     8.02869     8.43560    -1.13181     2.45030     2.15020
  in kB       3.75225     2.52100     2.64877    -0.35539     0.76939     0.67516
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.81 kB
  Total+kin.     5.718       4.408       4.307      -0.298       0.763       0.621


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64404050 eV

  energy  without entropy=     -460.37568779  energy(sigma->0) =     -460.50986414
 
 d Force =-0.7427025E-02[-0.234E-01, 0.859E-02]  d Energy =-0.7433236E-02 0.621E-05
 d Force = 0.5238831E-01[ 0.193E-01, 0.855E-01]  d Ewald  = 0.5239028E-01-0.197E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1882


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.644041  see above
  kinetic energy EKIN   =         8.740825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.57 K)
  nose potential ES     =        -9.439211
  nose kinetic   EPS    =         0.007797
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334630 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5366
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.73        792.46

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    6.0906: real time    6.4066


--------------------------------------- Iteration   1491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4829: real time    1.4833
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6588: real time    1.6943

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3785998E-03  (-0.7670870E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646400 magnetization 

  free energy =  -0.460643661861E+03  energy without entropy=  -0.460375424701E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2059: real time    0.2232
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3588: real time    1.3766

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5279356E-05  (-0.5243561E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7079
  0.7079

  free energy =  -0.460643667140E+03  energy without entropy=  -0.460375432296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1090
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8443: real time    0.8447
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9678: real time    0.9816

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.2060460E-08  (-0.1064357E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646472 magnetization 

  free energy =  -0.460643667138E+03  energy without entropy=  -0.460375431058E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3326: real time    0.3337
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -621.52281  -628.38960  -628.94149    -0.44328     2.91858     0.54185
  Hartree     7.16707     4.92149     3.68272     0.14666     0.89146    -0.99162
  E(xc)    -439.62211  -439.71032  -439.62709    -0.00322    -0.00459    -0.02536
  Local      17.74531    21.13018    25.25717    -0.79307    -1.72907     1.76308
  n-local   377.64564   377.64564   377.64564     0.00000     0.00000     0.00000
  augment    17.17688    17.17688    17.17688     0.00000     0.00000     0.00000
  Kinetic   621.33017   623.18109   621.04495    -0.09672     0.35471     0.88229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.00866     8.04387     8.32730    -1.18963     2.43109     2.17025
  in kB       3.77071     2.52577     2.61477    -0.37354     0.76336     0.68146
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.79 kB
  Total+kin.     5.712       4.423       4.250      -0.315       0.752       0.619


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64366714 eV

  energy  without entropy=     -460.37543106  energy(sigma->0) =     -460.50954910
 
 d Force =-0.3888555E-03[-0.163E-01, 0.155E-01]  d Energy =-0.3733649E-03-0.155E-04
 d Force = 0.6868101E-01[ 0.358E-01, 0.102E+00]  d Ewald  = 0.6868329E-01-0.229E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.643667  see above
  kinetic energy EKIN   =         8.695830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.17 K)
  nose potential ES     =        -9.389515
  nose kinetic   EPS    =         0.003003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334349 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5649
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        802.11        792.23

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.9752: real time    6.3220


--------------------------------------- Iteration   1492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1197
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4980: real time    1.4982
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6735: real time    1.7134

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.6805490E-02  (-0.7196675E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0646192 magnetization 

  free energy =  -0.460650472631E+03  energy without entropy=  -0.460382331440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0588: real time    1.0592
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3632519E-05  (-0.3611773E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0646236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  0.7260

  free energy =  -0.460650476263E+03  energy without entropy=  -0.460382337093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2331: real time    0.2622
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8287: real time    0.8289
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0902: real time    1.1152

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.8402367E-08  (-0.7075128E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0646236 magnetization 

  free energy =  -0.460650476255E+03  energy without entropy=  -0.460382336252E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0695: real time    0.0695
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.56809  -628.34227  -629.02892    -0.53495     2.82965     0.52682
  Hartree     7.09206     4.94255     3.65761     0.11324     0.86360    -0.99399
  E(xc)    -439.62426  -439.71014  -439.62536    -0.00390    -0.00367    -0.02467
  Local      17.95272    21.06198    25.29035    -0.73168    -1.63331     1.78786
  n-local   377.62683   377.62683   377.62683     0.00000     0.00000     0.00000
  augment    17.17666    17.17666    17.17666     0.00000     0.00000     0.00000
  Kinetic   621.31098   623.20296   621.02786    -0.08224     0.35286     0.88499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.05540     8.04707     8.21354    -1.23953     2.40913     2.18101
  in kB       3.78539     2.52678     2.57905    -0.38921     0.75646     0.68484
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.78 kB
  Total+kin.     5.707       4.439       4.199      -0.330       0.740       0.614


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65047625 eV

  energy  without entropy=     -460.38233625  energy(sigma->0) =     -460.51640625
 
 d Force = 0.6792203E-02[-0.908E-02, 0.227E-01]  d Energy = 0.6809117E-02-0.169E-04
 d Force = 0.8538988E-01[ 0.526E-01, 0.118E+00]  d Ewald  = 0.8539235E-01-0.247E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1947


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.650476  see above
  kinetic energy EKIN   =         8.679325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.66 K)
  nose potential ES     =        -9.363511
  nose kinetic   EPS    =         0.000408
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334254 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5625
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.81        792.70

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0092: real time    6.3701


--------------------------------------- Iteration   1493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1237
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4573: real time    1.4577
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6342: real time    1.6779

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1396031E-01  (-0.7315674E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645728 magnetization 

  free energy =  -0.460664436569E+03  energy without entropy=  -0.460396363660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0697: real time    1.0701
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3460411E-05  (-0.3438852E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886

  free energy =  -0.460664440029E+03  energy without entropy=  -0.460396369105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8445: real time    0.8450
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9654: real time    0.9917

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1195440E-07  (-0.6896639E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645742 magnetization 

  free energy =  -0.460664440017E+03  energy without entropy=  -0.460396367995E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.62595  -628.30882  -629.10668    -0.62190     2.73897     0.50133
  Hartree     7.01094     4.95682     3.63665     0.07980     0.83476    -0.99420
  E(xc)    -439.62483  -439.70756  -439.62215    -0.00460    -0.00282    -0.02385
  Local      18.17483    21.01593    25.31486    -0.66813    -1.53729     1.81157
  n-local   377.61069   377.61069   377.61069     0.00000     0.00000     0.00000
  augment    17.17623    17.17623    17.17623     0.00000     0.00000     0.00000
  Kinetic   621.28962   623.21465   621.00668    -0.06673     0.35114     0.88763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.10003     8.04646     8.10480    -1.28156     2.38476     2.18248
  in kB       3.79940     2.52658     2.54490    -0.40241     0.74881     0.68530
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.77 kB
  Total+kin.     5.707       4.460       4.157      -0.344       0.727       0.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66444002 eV

  energy  without entropy=     -460.39636800  energy(sigma->0) =     -460.53040401
 
 d Force = 0.1399165E-01[-0.187E-02, 0.299E-01]  d Energy = 0.1396376E-01 0.279E-04
 d Force = 0.1021625E+00[ 0.694E-01, 0.135E+00]  d Ewald  = 0.1021653E+00-0.285E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.664440  see above
  kinetic energy EKIN   =         8.691535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.04 K)
  nose potential ES     =        -9.361608
  nose kinetic   EPS    =         0.000209
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334304 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.5725
    FEWALD:  cpu time    0.0243: real time    0.0247

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        803.32        792.46

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8380: real time    6.2308


--------------------------------------- Iteration   1494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4062: real time    1.4066
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5829: real time    1.6212

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.2110317E-01  (-0.7419257E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0644971 magnetization 

  free energy =  -0.460685543200E+03  energy without entropy=  -0.460417505088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3257388E-05  (-0.3254263E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0644877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  0.7294

  free energy =  -0.460685546457E+03  energy without entropy=  -0.460417510527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8151: real time    0.8153
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9405: real time    0.9596

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.8044026E-08  (-0.6572024E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0644877 magnetization 

  free energy =  -0.460685546465E+03  energy without entropy=  -0.460417509693E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.69525  -628.29036  -629.17448    -0.70387     2.64782     0.46596
  Hartree     6.92554     4.96294     3.61886     0.04656     0.80515    -0.99213
  E(xc)    -439.62302  -439.70259  -439.61730    -0.00528    -0.00209    -0.02286
  Local      18.40907    20.99358    25.33191    -0.60303    -1.44207     1.83368
  n-local   377.58164   377.58164   377.58164     0.00000     0.00000     0.00000
  augment    17.17547    17.17547    17.17547     0.00000     0.00000     0.00000
  Kinetic   621.26580   623.21644   620.98131    -0.05015     0.34952     0.89011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.12777     8.02563     7.98592    -1.31577     2.35834     2.17476
  in kB       3.80811     2.52004     2.50757    -0.41315     0.74052     0.68287
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.77 kB
  Total+kin.     5.707       4.479       4.118      -0.355       0.714       0.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68554647 eV

  energy  without entropy=     -460.41750969  energy(sigma->0) =     -460.55152808
 
 d Force = 0.2110366E-01[ 0.521E-02, 0.370E-01]  d Energy = 0.2110645E-01-0.279E-05
 d Force = 0.1186422E+00[ 0.857E-01, 0.152E+00]  d Ewald  = 0.1186453E+00-0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1951


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.685546  see above
  kinetic energy EKIN   =         8.732159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.30 K)
  nose potential ES     =        -9.383505
  nose kinetic   EPS    =         0.002324
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334569 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5606
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        803.05        792.97

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7523: real time    6.1039


--------------------------------------- Iteration   1495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4475: real time    1.4478
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6233: real time    1.6639

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.2792844E-01  (-0.7757386E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643736 magnetization 

  free energy =  -0.460713474893E+03  energy without entropy=  -0.460445434237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0702: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2804

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4091492E-05  (-0.4056602E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6385
  0.6385

  free energy =  -0.460713478984E+03  energy without entropy=  -0.460445441252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8328: real time    0.8330
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9609: real time    0.9755

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.6821665E-08  (-0.9020362E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643623 magnetization 

  free energy =  -0.460713478991E+03  energy without entropy=  -0.460445439838E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.77469  -628.28789  -629.23199    -0.78069     2.55745     0.42148
  Hartree     6.83463     4.96253     3.60491     0.01370     0.77512    -0.98764
  E(xc)    -439.61840  -439.69557  -439.61071    -0.00592    -0.00148    -0.02171
  Local      18.65588    20.99327    25.34087    -0.53690    -1.34895     1.85355
  n-local   377.55256   377.55256   377.55256     0.00000     0.00000     0.00000
  augment    17.17439    17.17439    17.17439     0.00000     0.00000     0.00000
  Kinetic   621.23904   623.20825   620.95276    -0.03229     0.34797     0.89237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.15193     7.99606     7.87130    -1.34210     2.33011     2.15805
  in kB       3.81570     2.51076     2.47158    -0.42142     0.73165     0.67763
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.77 kB
  Total+kin.     5.712       4.502       4.088      -0.364       0.702       0.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71347899 eV

  energy  without entropy=     -460.44543984  energy(sigma->0) =     -460.57945941
 
 d Force = 0.2791708E-01[ 0.119E-01, 0.440E-01]  d Energy = 0.2793253E-01-0.154E-04
 d Force = 0.1344713E+00[ 0.101E+00, 0.168E+00]  d Ewald  = 0.1344749E+00-0.359E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1902


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.713479  see above
  kinetic energy EKIN   =         8.800251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.42 K)
  nose potential ES     =        -9.428197
  nose kinetic   EPS    =         0.006399
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335026 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.7275
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        802.34        792.07

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8263: real time    6.3391


--------------------------------------- Iteration   1496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1156
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5529: real time    1.5531
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7286: real time    1.7638

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3421378E-01  (-0.8334336E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0642200 magnetization 

  free energy =  -0.460747692762E+03  energy without entropy=  -0.460479608256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6975574E-05  (-0.6946996E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0642104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733

  free energy =  -0.460747699738E+03  energy without entropy=  -0.460479618486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8957: real time    0.8961
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0211: real time    1.0445

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5132961E-07  (-0.1208548E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0642104 magnetization 

  free energy =  -0.460747699789E+03  energy without entropy=  -0.460479617438E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -621.86282  -628.30231  -629.27873    -0.85221     2.46909     0.36876
  Hartree     6.73994     4.95468     3.59383    -0.01845     0.74494    -0.98055
  E(xc)    -439.61095  -439.68701  -439.60237    -0.00649    -0.00100    -0.02045
  Local      18.91243    21.01576    25.34285    -0.47051    -1.25913     1.87056
  n-local   377.51045   377.51045   377.51045     0.00000     0.00000     0.00000
  augment    17.17311    17.17311    17.17311     0.00000     0.00000     0.00000
  Kinetic   621.20955   623.19084   620.92124    -0.01299     0.34654     0.89432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.16023     7.94404     7.74888    -1.36065     2.30044     2.13263
  in kB       3.81831     2.49442     2.43315    -0.42724     0.72234     0.66965
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.77 kB
  Total+kin.     5.716       4.522       4.063      -0.372       0.689       0.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74769979 eV

  energy  without entropy=     -460.47961744  energy(sigma->0) =     -460.61365861
 
 d Force = 0.3422676E-01[ 0.180E-01, 0.505E-01]  d Energy = 0.3422080E-01 0.596E-05
 d Force = 0.1492912E+00[ 0.116E+00, 0.183E+00]  d Ewald  = 0.1492948E+00-0.360E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.747700  see above
  kinetic energy EKIN   =         8.894217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.34 K)
  nose potential ES     =        -9.494005
  nose kinetic   EPS    =         0.011858
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335630 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5539
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        802.23        791.41

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9754: real time    6.3343


--------------------------------------- Iteration   1497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5536: real time    1.5539
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7301: real time    1.7728

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3992895E-01  (-0.8158411E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640480 magnetization 

  free energy =  -0.460787628692E+03  energy without entropy=  -0.460519456136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5657427E-05  (-0.5620941E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515

  free energy =  -0.460787634349E+03  energy without entropy=  -0.460519465934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8620: real time    0.8626
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9814: real time    1.0033

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2368779E-07  (-0.1031185E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640330 magnetization 

  free energy =  -0.460787634373E+03  energy without entropy=  -0.460519464181E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -621.95802  -628.33439  -629.31419    -0.91831     2.38394     0.30879
  Hartree     6.64072     4.94073     3.58654    -0.04969     0.71495    -0.97056
  E(xc)    -439.60094  -439.67739  -439.59247    -0.00700    -0.00064    -0.01914
  Local      19.17820    21.05943    25.33682    -0.40447    -1.17381     1.88380
  n-local   377.46787   377.46787   377.46787     0.00000     0.00000     0.00000
  augment    17.17164    17.17164    17.17164     0.00000     0.00000     0.00000
  Kinetic   621.17722   623.16455   620.88783     0.00797     0.34514     0.89585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.16521     7.88095     7.63255    -1.37151     2.26958     2.09874
  in kB       3.81987     2.47461     2.39662    -0.43065     0.71265     0.65900
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.77 kB
  Total+kin.     5.724       4.544       4.046      -0.377       0.677       0.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78763437 eV

  energy  without entropy=     -460.51946418  energy(sigma->0) =     -460.65354928
 
 d Force = 0.3993489E-01[ 0.235E-01, 0.564E-01]  d Energy = 0.3993458E-01 0.306E-06
 d Force = 0.1627451E+00[ 0.128E+00, 0.197E+00]  d Ewald  = 0.1627494E+00-0.435E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2235


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.787634  see above
  kinetic energy EKIN   =         9.011891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.99 K)
  nose potential ES     =        -9.578608
  nose kinetic   EPS    =         0.017961
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336390 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.8007
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        803.20        791.76

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9484: real time    6.5872


--------------------------------------- Iteration   1498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5054: real time    1.5057
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6821: real time    1.7202

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.4495417E-01  (-0.8332521E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638534 magnetization 

  free energy =  -0.460832588517E+03  energy without entropy=  -0.460564282031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2272: real time    0.2451
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3915: real time    1.4109

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4835965E-05  (-0.4816645E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690

  free energy =  -0.460832593353E+03  energy without entropy=  -0.460564289532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1629: real time    0.1882
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8222: real time    0.8224
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0134: real time    1.0395

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.3102059E-07  (-0.9074515E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638281 magnetization 

  free energy =  -0.460832593384E+03  energy without entropy=  -0.460564288831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.05855  -628.38472  -629.33782    -0.97892     2.30314     0.24268
  Hartree     6.53870     4.92033     3.58190    -0.07974     0.68545    -0.95755
  E(xc)    -439.58886  -439.66691  -439.58138    -0.00752    -0.00037    -0.01783
  Local      19.45000    21.12404    25.32403    -0.33956    -1.09412     1.89259
  n-local   377.42783   377.42783   377.42783     0.00000     0.00000     0.00000
  augment    17.16996    17.16996    17.16996     0.00000     0.00000     0.00000
  Kinetic   621.14231   623.13057   620.85243     0.03086     0.34367     0.89687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.16991     7.80961     7.52547    -1.37488     2.23778     2.05677
  in kB       3.82134     2.45221     2.36299    -0.43171     0.70266     0.64582
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.78 kB
  Total+kin.     5.736       4.566       4.037      -0.380       0.666       0.530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83259338 eV

  energy  without entropy=     -460.56428883  energy(sigma->0) =     -460.69844111
 
 d Force = 0.4496207E-01[ 0.282E-01, 0.617E-01]  d Energy = 0.4495901E-01 0.306E-05
 d Force = 0.1744942E+00[ 0.139E+00, 0.210E+00]  d Ewald  = 0.1744983E+00-0.414E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.832593  see above
  kinetic energy EKIN   =         9.150523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.30 K)
  nose potential ES     =        -9.679103
  nose kinetic   EPS    =         0.023891
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337282 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5870
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.55        791.72

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0717: real time    6.4829


--------------------------------------- Iteration   1499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5599: real time    1.5604
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7362: real time    1.7790

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4907423E-01  (-0.8796341E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636237 magnetization 

  free energy =  -0.460881667584E+03  energy without entropy=  -0.460613177976E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1264
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0831: real time    1.0835
       DOS:  cpu time    0.0025: real time    0.0045
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2683: real time    1.3057

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6831751E-05  (-0.6807035E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0635999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536

  free energy =  -0.460881674416E+03  energy without entropy=  -0.460613188444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1256
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8730: real time    0.8733
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0010: real time    1.0276

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5956235E-07  (-0.1131739E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0635999 magnetization 

  free energy =  -0.460881674476E+03  energy without entropy=  -0.460613187145E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.16256  -628.45374  -629.34902    -1.03400     2.22779     0.17164
  Hartree     6.43347     4.89472     3.58089    -0.10843     0.65675    -0.94133
  E(xc)    -439.57521  -439.65545  -439.56963    -0.00811    -0.00020    -0.01654
  Local      19.72666    21.20763    25.30340    -0.27643    -1.02109     1.89610
  n-local   377.37519   377.37519   377.37519     0.00000     0.00000     0.00000
  augment    17.16813    17.16813    17.16813     0.00000     0.00000     0.00000
  Kinetic   621.10487   623.09008   620.81594     0.05611     0.34197     0.89727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.15907     7.71505     7.41341    -1.37087     2.20521     2.00714
  in kB       3.81794     2.42252     2.32781    -0.43045     0.69243     0.63024
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.79 kB
  Total+kin.     5.747       4.585       4.033      -0.382       0.655       0.508


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88167448 eV

  energy  without entropy=     -460.61318715  energy(sigma->0) =     -460.74743081
 
 d Force = 0.4909468E-01[ 0.320E-01, 0.662E-01]  d Energy = 0.4908109E-01 0.136E-04
 d Force = 0.1842124E+00[ 0.148E+00, 0.220E+00]  d Ewald  = 0.1842171E+00-0.470E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.881674  see above
  kinetic energy EKIN   =         9.306619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.15 K)
  nose potential ES     =        -9.792066
  nose kinetic   EPS    =         0.028849
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338272 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5850
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        803.44        792.19

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9827: real time    6.4332


--------------------------------------- Iteration   1500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1234
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.5826: real time    1.5834
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7582: real time    1.8021

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5220472E-01  (-0.9133536E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0633845 magnetization 

  free energy =  -0.460933879131E+03  energy without entropy=  -0.460665160866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1263
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2935

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9638411E-05  (-0.9614133E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0633582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6576
  0.6576

  free energy =  -0.460933888769E+03  energy without entropy=  -0.460665171988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1128
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9180: real time    0.9183
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0447: real time    1.0596

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.9832138E-07  (-0.1627746E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0633582 magnetization 

  free energy =  -0.460933888868E+03  energy without entropy=  -0.460665172149E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.26806  -628.54166  -629.34720    -1.08354     2.15889     0.09692
  Hartree     6.32685     4.86377     3.58231    -0.13554     0.62916    -0.92175
  E(xc)    -439.56047  -439.64278  -439.55784    -0.00887    -0.00016    -0.01525
  Local      20.00455    21.30927    25.27634    -0.21582    -0.95577     1.89351
  n-local   377.32074   377.32074   377.32074     0.00000     0.00000     0.00000
  augment    17.16618    17.16618    17.16618     0.00000     0.00000     0.00000
  Kinetic   621.06552   623.04462   620.77824     0.08406     0.33995     0.89698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.14382     7.60864     7.30727    -1.35970     2.17206     1.95041
  in kB       3.81315     2.38911     2.29448    -0.42695     0.68203     0.61243
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.80 kB
  Total+kin.     5.759       4.601       4.035      -0.381       0.646       0.485


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93388887 eV

  energy  without entropy=     -460.66517215  energy(sigma->0) =     -460.79953051
 
 d Force = 0.5219579E-01[ 0.347E-01, 0.697E-01]  d Energy = 0.5221439E-01-0.186E-04
 d Force = 0.1916065E+00[ 0.155E+00, 0.228E+00]  d Ewald  = 0.1916112E+00-0.471E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.933889  see above
  kinetic energy EKIN   =         9.476000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.41 K)
  nose potential ES     =        -9.913645
  nose kinetic   EPS    =         0.032157
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339377 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5995
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        803.24        793.12

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0569: real time    6.5785


--------------------------------------- Iteration   1501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5725: real time    1.5727
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7484: real time    1.7849

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5428274E-01  (-0.9241538E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631363 magnetization 

  free energy =  -0.460988171514E+03  energy without entropy=  -0.460719179822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1087: real time    0.1280
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0708: real time    1.0711
       DOS:  cpu time    0.0024: real time    0.0046
    CHARGE:  cpu time    0.0590: real time    0.0675
    MIXING:  cpu time    0.0045: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    1.2715: real time    1.3084

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1115023E-04  (-0.1112340E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6008
  0.6008

  free energy =  -0.460988182664E+03  energy without entropy=  -0.460719196274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9167: real time    0.9171
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0327: real time    1.0559

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1192921E-06  (-0.1824995E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631061 magnetization 

  free energy =  -0.460988182783E+03  energy without entropy=  -0.460719194070E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.37302  -628.64848  -629.33185    -1.12758     2.09738     0.01989
  Hartree     6.21848     4.82890     3.58733    -0.16088     0.60295    -0.89862
  E(xc)    -439.54498  -439.62872  -439.54663    -0.00985    -0.00024    -0.01394
  Local      20.28214    21.42641    25.24165    -0.15837    -0.89907     1.88391
  n-local   377.27072   377.27072   377.27072     0.00000     0.00000     0.00000
  augment    17.16415    17.16415    17.16415     0.00000     0.00000     0.00000
  Kinetic   621.02439   622.99571   620.74025     0.11512     0.33744     0.89596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.13039     7.49722     7.21413    -1.34156     2.13847     1.88720
  in kB       3.80894     2.35412     2.26523    -0.42125     0.67148     0.59258
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.81 kB
  Total+kin.     5.774       4.618       4.046      -0.378       0.637       0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98818278 eV

  energy  without entropy=     -460.71919407  energy(sigma->0) =     -460.85368843
 
 d Force = 0.5430787E-01[ 0.365E-01, 0.721E-01]  d Energy = 0.5429392E-01 0.139E-04
 d Force = 0.1964196E+00[ 0.159E+00, 0.234E+00]  d Ewald  = 0.1964241E+00-0.452E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.988183  see above
  kinetic energy EKIN   =         9.654003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.94 K)
  nose potential ES     =       -10.039660
  nose kinetic   EPS    =         0.033339
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340502 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3782: real time    0.6035
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        803.71        792.42

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1296: real time    6.5484


--------------------------------------- Iteration   1502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.6078: real time    1.6080
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7833: real time    1.8188

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.5530061E-01  (-0.8488123E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628727 magnetization 

  free energy =  -0.461043483279E+03  energy without entropy=  -0.460774184390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1345
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.3002

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8829461E-05  (-0.8793257E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5720
  0.5720

  free energy =  -0.461043492108E+03  energy without entropy=  -0.460774195755E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1392: real time    0.1531
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9174: real time    0.9176
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0851: real time    1.1004

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7950030E-07  (-0.1605487E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628396 magnetization 

  free energy =  -0.461043492188E+03  energy without entropy=  -0.460774194990E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.47538  -628.77391  -629.30250    -1.16618     2.04408    -0.05809
  Hartree     6.11042     4.79018     3.59462    -0.18432     0.57829    -0.87183
  E(xc)    -439.52907  -439.61351  -439.53641    -0.01107    -0.00043    -0.01264
  Local      20.55514    21.55773    25.20089    -0.10472    -0.85166     1.86664
  n-local   377.22420   377.22420   377.22420     0.00000     0.00000     0.00000
  augment    17.16200    17.16200    17.16200     0.00000     0.00000     0.00000
  Kinetic   620.98229   622.94517   620.70152     0.14959     0.33444     0.89417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.11810     7.38037     7.13283    -1.31669     2.10472     1.81826
  in kB       3.80508     2.31743     2.23971    -0.41344     0.66088     0.57093
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.83 kB
  Total+kin.     5.790       4.632       4.063      -0.374       0.629       0.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04349219 eV

  energy  without entropy=     -460.77419499  energy(sigma->0) =     -460.90884359
 
 d Force = 0.5530470E-01[ 0.371E-01, 0.735E-01]  d Energy = 0.5530940E-01-0.470E-05
 d Force = 0.1984479E+00[ 0.160E+00, 0.237E+00]  d Ewald  = 0.1984521E+00-0.420E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.043492  see above
  kinetic energy EKIN   =         9.835350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.58 K)
  nose potential ES     =       -10.165720
  nose kinetic   EPS    =         0.032196
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341666 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5600
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        802.85        792.85

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1114: real time    6.4961


--------------------------------------- Iteration   1503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5829: real time    1.5833
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7586: real time    1.7948

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5510455E-01  (-0.8235207E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0625956 magnetization 

  free energy =  -0.461098596659E+03  energy without entropy=  -0.460828959613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2440: real time    1.2726

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1012120E-04  (-0.1009264E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0625657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.461098606781E+03  energy without entropy=  -0.460828976376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9707: real time    0.9709
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0981: real time    1.1218

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9845462E-07  (-0.1783865E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0625657 magnetization 

  free energy =  -0.461098606879E+03  energy without entropy=  -0.460828973315E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2349
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.57309  -628.91743  -629.25883    -1.19944     1.99971    -0.13561
  Hartree     6.00244     4.74903     3.60535    -0.20557     0.55550    -0.84126
  E(xc)    -439.51297  -439.59777  -439.52732    -0.01250    -0.00073    -0.01132
  Local      20.82165    21.70042    25.15292    -0.05559    -0.81425     1.84088
  n-local   377.16853   377.16853   377.16853     0.00000     0.00000     0.00000
  augment    17.15979    17.15979    17.15979     0.00000     0.00000     0.00000
  Kinetic   620.93974   622.89482   620.66257     0.18780     0.33066     0.89146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.09460     7.24589     7.05152    -1.28531     2.07088     1.74415
  in kB       3.79770     2.27521     2.21418    -0.40359     0.65026     0.54766
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.84 kB
  Total+kin.     5.803       4.638       4.082      -0.367       0.623       0.407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09860688 eV

  energy  without entropy=     -460.82897331  energy(sigma->0) =     -460.96379010
 
 d Force = 0.5510804E-01[ 0.365E-01, 0.737E-01]  d Energy = 0.5511469E-01-0.665E-05
 d Force = 0.1975478E+00[ 0.158E+00, 0.237E+00]  d Ewald  = 0.1975516E+00-0.379E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.098607  see above
  kinetic energy EKIN   =        10.014295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.14 K)
  nose potential ES     =       -10.287349
  nose kinetic   EPS    =         0.028844
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342817 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5575
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        803.59        791.95

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0935: real time    6.4859


--------------------------------------- Iteration   1504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5906: real time    1.5908
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7665: real time    1.8034

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5372631E-01  (-0.8991748E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0623222 magnetization 

  free energy =  -0.461152333087E+03  energy without entropy=  -0.460882347742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.0838: real time    1.0850
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2724: real time    1.2931

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1522475E-04  (-0.1518342E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.461152348312E+03  energy without entropy=  -0.460882364904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1220
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0848: real time    1.0853
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.2126: real time    1.2373

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1574012E-06  (-0.2536663E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622943 magnetization 

  free energy =  -0.461152348469E+03  energy without entropy=  -0.460882365577E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.66418  -629.07818  -629.20065    -1.22750     1.96485    -0.21129
  Hartree     5.89667     4.70583     3.61821    -0.22463     0.53478    -0.80697
  E(xc)    -439.49697  -439.58239  -439.51910    -0.01405    -0.00121    -0.00997
  Local      21.07726    21.85257    25.09937    -0.01139    -0.78738     1.80616
  n-local   377.11771   377.11771   377.11771     0.00000     0.00000     0.00000
  augment    17.15762    17.15762    17.15762     0.00000     0.00000     0.00000
  Kinetic   620.89789   622.84673   620.62310     0.22997     0.32613     0.88781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.07450     7.10839     6.98476    -1.24760     2.03717     1.66574
  in kB       3.79139     2.23203     2.19321    -0.39175     0.63967     0.52304
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.85 kB
  Total+kin.     5.817       4.641       4.106      -0.359       0.618       0.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15234847 eV

  energy  without entropy=     -460.88236558  energy(sigma->0) =     -461.01735702
 
 d Force = 0.5374841E-01[ 0.348E-01, 0.727E-01]  d Energy = 0.5374159E-01 0.682E-05
 d Force = 0.1936639E+00[ 0.153E+00, 0.234E+00]  d Ewald  = 0.1936674E+00-0.347E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1411: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.152348  see above
  kinetic energy EKIN   =        10.184864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.44 K)
  nose potential ES     =       -10.400133
  nose kinetic   EPS    =         0.023712
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343905 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3742: real time    0.5614
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        803.32        792.15

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.2352: real time    6.6087


--------------------------------------- Iteration   1505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5800: real time    1.5805
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7556: real time    1.7953

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.5123016E-01  (-0.7640121E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620553 magnetization 

  free energy =  -0.461203578471E+03  energy without entropy=  -0.460933246634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1244: real time    0.1496
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0603: real time    1.0606
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2776: real time    1.3042

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9010684E-05  (-0.8989046E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935

  free energy =  -0.461203587481E+03  energy without entropy=  -0.460933258155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9660: real time    0.9662
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0808: real time    1.1110

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9629184E-07  (-0.1548426E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620284 magnetization 

  free energy =  -0.461203587578E+03  energy without entropy=  -0.460933256691E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.74680  -629.25500  -629.12802    -1.25053     1.93994    -0.28380
  Hartree     5.79312     4.66197     3.63452    -0.24137     0.51642    -0.76874
  E(xc)    -439.48146  -439.56824  -439.51130    -0.01561    -0.00188    -0.00863
  Local      21.31993    22.01120    25.03899     0.02747    -0.77135     1.76163
  n-local   377.06852   377.06852   377.06852     0.00000     0.00000     0.00000
  augment    17.15550    17.15550    17.15550     0.00000     0.00000     0.00000
  Kinetic   620.85703   622.80266   620.58388     0.27606     0.32065     0.88315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.05434     6.96512     6.93059    -1.20398     2.00378     1.58360
  in kB       3.78506     2.18704     2.17620    -0.37805     0.62919     0.49725
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.87 kB
  Total+kin.     5.828       4.637       4.134      -0.349       0.614       0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20358758 eV

  energy  without entropy=     -460.93325669  energy(sigma->0) =     -461.06842213
 
 d Force = 0.5122067E-01[ 0.319E-01, 0.706E-01]  d Energy = 0.5123911E-01-0.184E-04
 d Force = 0.1868004E+00[ 0.145E+00, 0.228E+00]  d Ewald  = 0.1868036E+00-0.321E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.203588  see above
  kinetic energy EKIN   =        10.341019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.29 K)
  nose potential ES     =       -10.499864
  nose kinetic   EPS    =         0.017501
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344931 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5467
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        803.83        791.45

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1876: real time    6.5464


--------------------------------------- Iteration   1506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5848: real time    1.5852
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7617: real time    1.8003

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4760587E-01  (-0.7656648E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0618024 magnetization 

  free energy =  -0.461251193351E+03  energy without entropy=  -0.460980533257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1283: real time    0.2202
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0502: real time    1.0506
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2714: real time    1.3665

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1006937E-04  (-0.1003291E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0617815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.461251203420E+03  energy without entropy=  -0.460980542601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1248: real time    0.1465
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9577: real time    0.9579
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1108: real time    1.1325

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.8297684E-07  (-0.1757138E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0617815 magnetization 

  free energy =  -0.461251203503E+03  energy without entropy=  -0.460980544481E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.81929  -629.44643  -629.04117    -1.26868     1.92525    -0.35187
  Hartree     5.69367     4.61784     3.65255    -0.25569     0.50042    -0.72665
  E(xc)    -439.46694  -439.55569  -439.50341    -0.01713    -0.00271    -0.00736
  Local      21.54575    22.17411    24.97414     0.06060    -0.76612     1.70694
  n-local   377.02319   377.02319   377.02319     0.00000     0.00000     0.00000
  augment    17.15355    17.15355    17.15355     0.00000     0.00000     0.00000
  Kinetic   620.81813   622.76484   620.54430     0.32612     0.31417     0.87750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.03657     6.81992     6.89164    -1.15478     1.97101     1.49857
  in kB       3.77948     2.14145     2.16397    -0.36260     0.61890     0.47055
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.88 kB
  Total+kin.     5.837       4.626       4.165      -0.338       0.611       0.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25120350 eV

  energy  without entropy=     -460.98054448  energy(sigma->0) =     -461.11587399
 
 d Force = 0.4760054E-01[ 0.279E-01, 0.673E-01]  d Energy = 0.4761593E-01-0.154E-04
 d Force = 0.1770635E+00[ 0.134E+00, 0.220E+00]  d Ewald  = 0.1770654E+00-0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.251204  see above
  kinetic energy EKIN   =        10.476961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.51 K)
  nose potential ES     =       -10.582691
  nose kinetic   EPS    =         0.011103
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345830 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.5784
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        803.59        790.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1490: real time    6.6028


--------------------------------------- Iteration   1507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5740: real time    1.5745
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7498: real time    1.7880

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4304639E-01  (-0.8182773E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0615717 magnetization 

  free energy =  -0.461294249808E+03  energy without entropy=  -0.461023297000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1079950E-04  (-0.1075938E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0615558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6547
  0.6547

  free energy =  -0.461294260608E+03  energy without entropy=  -0.461023314285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1941: real time    0.2070
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0130: real time    1.0132
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.2354: real time    1.2500

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.7962717E-07  (-0.1973596E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0615558 magnetization 

  free energy =  -0.461294260688E+03  energy without entropy=  -0.461023311265E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.88020  -629.65070  -628.94065    -1.28219     1.92090    -0.41433
  Hartree     5.59832     4.57493     3.67337    -0.26758     0.48693    -0.68075
  E(xc)    -439.45404  -439.54454  -439.49517    -0.01862    -0.00368    -0.00623
  Local      21.75310    22.33790    24.90409     0.08789    -0.77153     1.64164
  n-local   376.97758   376.97758   376.97758     0.00000     0.00000     0.00000
  augment    17.15176    17.15176    17.15176     0.00000     0.00000     0.00000
  Kinetic   620.78137   622.73487   620.50497     0.37985     0.30660     0.87092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.01640     6.67031     6.86447    -1.10065     1.93922     1.41125
  in kB       3.77314     2.09447     2.15544    -0.34560     0.60891     0.44313
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.88 kB
  Total+kin.     5.842       4.606       4.196      -0.324       0.610       0.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29426069 eV

  energy  without entropy=     -461.02331126  energy(sigma->0) =     -461.15878598
 
 d Force = 0.4302181E-01[ 0.231E-01, 0.629E-01]  d Energy = 0.4305718E-01-0.354E-04
 d Force = 0.1646518E+00[ 0.121E+00, 0.208E+00]  d Ewald  = 0.1646529E+00-0.111E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.294261  see above
  kinetic energy EKIN   =        10.587446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.95 K)
  nose potential ES     =       -10.645261
  nose kinetic   EPS    =         0.005482
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346594 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3785: real time    0.5700
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.70        791.45

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.2469: real time    6.6132


--------------------------------------- Iteration   1508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5942: real time    1.5945
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7697: real time    1.8105

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3769377E-01  (-0.7972293E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0613705 magnetization 

  free energy =  -0.461331954374E+03  energy without entropy=  -0.461060772154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8757885E-05  (-0.8731529E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0613546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6656
  0.6656

  free energy =  -0.461331963132E+03  energy without entropy=  -0.461060782574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1241
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0294: real time    1.0296
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1549: real time    1.1820

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7458311E-07  (-0.1603674E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0613546 magnetization 

  free energy =  -0.461331963207E+03  energy without entropy=  -0.461060783097E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -622.92841  -629.86576  -628.82722    -1.29129     1.92679    -0.47016
  Hartree     5.50858     4.53356     3.69553    -0.27694     0.47593    -0.63120
  E(xc)    -439.44341  -439.53431  -439.48662    -0.02016    -0.00474    -0.00523
  Local      21.93895    22.50027    24.83109     0.10913    -0.78725     1.56546
  n-local   376.94185   376.94185   376.94185     0.00000     0.00000     0.00000
  augment    17.15017    17.15017    17.15017     0.00000     0.00000     0.00000
  Kinetic   620.74759   622.71408   620.46557     0.43696     0.29817     0.86361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.00381     6.52837     6.85888    -1.04229     1.90890     1.32248
  in kB       3.76919     2.04991     2.15368    -0.32728     0.59939     0.41526
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.88 kB
  Total+kin.     5.845       4.579       4.231      -0.310       0.610       0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33196321 eV

  energy  without entropy=     -461.06078310  energy(sigma->0) =     -461.19637315
 
 d Force = 0.3766995E-01[ 0.176E-01, 0.577E-01]  d Energy = 0.3770252E-01-0.326E-04
 d Force = 0.1498475E+00[ 0.106E+00, 0.194E+00]  d Ewald  = 0.1498480E+00-0.484E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1958


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.331963  see above
  kinetic energy EKIN   =        10.668099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.45 K)
  nose potential ES     =       -10.684851
  nose kinetic   EPS    =         0.001544
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347171 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3796: real time    0.5722
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        802.89        791.37

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    6.1676: real time    6.5461


--------------------------------------- Iteration   1509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5788: real time    1.5791
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7546: real time    1.7942

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3160002E-01  (-0.8192500E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0612004 magnetization 

  free energy =  -0.461363563150E+03  energy without entropy=  -0.461092227339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1174
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2708

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8644233E-05  (-0.8597215E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0611900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531

  free energy =  -0.461363571794E+03  energy without entropy=  -0.461092243176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1237
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    0.9727: real time    0.9730
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0862: real time    1.1270

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5657921E-07  (-0.1666956E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0611900 magnetization 

  free energy =  -0.461363571851E+03  energy without entropy=  -0.461092239354E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.96314  -630.08932  -628.70196    -1.29621     1.94266    -0.51851
  Hartree     5.42470     4.49510     3.71995    -0.28376     0.46749    -0.57813
  E(xc)    -439.43560  -439.52461  -439.47816    -0.02176    -0.00582    -0.00438
  Local      22.10178    22.65807    24.75486     0.12439    -0.81279     1.47814
  n-local   376.91608   376.91608   376.91608     0.00000     0.00000     0.00000
  augment    17.14889    17.14889    17.14889     0.00000     0.00000     0.00000
  Kinetic   620.71762   622.70314   620.42697     0.49677     0.28885     0.85567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.99884     6.39587     6.87512    -0.98058     1.88039     1.23279
  in kB       3.76763     2.00830     2.15878    -0.30790     0.59044     0.38710
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.89 kB
  Total+kin.     5.845       4.546       4.266      -0.295       0.612       0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36357185 eV

  energy  without entropy=     -461.09223935  energy(sigma->0) =     -461.22790560
 
 d Force = 0.3162291E-01[ 0.113E-01, 0.519E-01]  d Energy = 0.3160864E-01 0.143E-04
 d Force = 0.1330179E+00[ 0.885E-01, 0.178E+00]  d Ewald  = 0.1330175E+00 0.403E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.363572  see above
  kinetic energy EKIN   =        10.715542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.93 K)
  nose potential ES     =       -10.699470
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347495 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.5561
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        803.79        791.84

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time    6.0740: real time    6.4619


--------------------------------------- Iteration   1510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1217
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5688: real time    1.5692
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7440: real time    1.7858

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2511362E-01  (-0.9716351E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0610686 magnetization 

  free energy =  -0.461388685417E+03  energy without entropy=  -0.461117299880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1249
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0464: real time    1.0467
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2402: real time    1.2661

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1366892E-04  (-0.1365266E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0610593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7131
  0.7131

  free energy =  -0.461388699086E+03  energy without entropy=  -0.461117313412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0008: real time    1.0010
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1286: real time    1.1462

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1249932E-06  (-0.2103429E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0610593 magnetization 

  free energy =  -0.461388699211E+03  energy without entropy=  -0.461117314642E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.98394  -630.31890  -628.56619    -1.29721     1.96808    -0.55869
  Hartree     5.34764     4.45997     3.74508    -0.28818     0.46147    -0.52183
  E(xc)    -439.43103  -439.51557  -439.47048    -0.02339    -0.00688    -0.00367
  Local      22.23972    22.80912    24.67793     0.13383    -0.84740     1.37977
  n-local   376.89947   376.89947   376.89947     0.00000     0.00000     0.00000
  augment    17.14787    17.14787    17.14787     0.00000     0.00000     0.00000
  Kinetic   620.69214   622.70233   620.38896     0.55870     0.27896     0.84737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.00039     6.27279     6.91114    -0.91624     1.85423     1.14296
  in kB       3.76812     1.96965     2.17009    -0.28770     0.58223     0.35889
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.88 kB
  Total+kin.     5.841       4.506       4.302      -0.279       0.615       0.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38869921 eV

  energy  without entropy=     -461.11731464  energy(sigma->0) =     -461.25300693
 
 d Force = 0.2515686E-01[ 0.494E-02, 0.454E-01]  d Energy = 0.2512736E-01 0.295E-04
 d Force = 0.1146030E+00[ 0.697E-01, 0.159E+00]  d Ewald  = 0.1146021E+00 0.958E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.388699  see above
  kinetic energy EKIN   =        10.727778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.31 K)
  nose potential ES     =       -10.687950
  nose kinetic   EPS    =         0.001286
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347584 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3797: real time    0.6098
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        803.52        793.12

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1130: real time    6.5429


--------------------------------------- Iteration   1511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1224
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5815: real time    1.5818
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7576: real time    1.7996

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1850355E-01  (-0.8831523E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0609566 magnetization 

  free energy =  -0.461407202632E+03  energy without entropy=  -0.461135881319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1229
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2769

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8686636E-05  (-0.8673483E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0609459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  0.6513

  free energy =  -0.461407211318E+03  energy without entropy=  -0.461135893414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1256
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.1405: real time    1.1407
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2674: real time    1.2947

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.8574898E-07  (-0.1904855E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0609459 magnetization 

  free energy =  -0.461407211404E+03  energy without entropy=  -0.461135890426E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.99078  -630.55188  -628.42146    -1.29453     2.00244    -0.59023
  Hartree     5.27772     4.42924     3.77185    -0.29032     0.45783    -0.46258
  E(xc)    -439.42987  -439.50768  -439.46425    -0.02505    -0.00792    -0.00309
  Local      22.35188    22.95089    24.60009     0.13780    -0.89015     1.27040
  n-local   376.88579   376.88579   376.88579     0.00000     0.00000     0.00000
  augment    17.14700    17.14700    17.14700     0.00000     0.00000     0.00000
  Kinetic   620.67153   622.71090   620.35257     0.62179     0.26856     0.83888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.00177     6.15277     6.96009    -0.85030     1.83077     1.05338
  in kB       3.76855     1.93197     2.18546    -0.26699     0.57486     0.33076
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      4.87 kB
  Total+kin.     5.832       4.456       4.336      -0.262       0.619       0.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40721140 eV

  energy  without entropy=     -461.13589043  energy(sigma->0) =     -461.27155092
 
 d Force = 0.1847789E-01[-0.180E-02, 0.388E-01]  d Energy = 0.1851219E-01-0.343E-04
 d Force = 0.9508588E-01[ 0.501E-01, 0.140E+00]  d Ewald  = 0.9508402E-01 0.186E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1925


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.407211  see above
  kinetic energy EKIN   =        10.704242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.58 K)
  nose potential ES     =       -10.649988
  nose kinetic   EPS    =         0.005443
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347515 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.5527
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        804.02        793.20

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.2709: real time    6.6420


--------------------------------------- Iteration   1512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5711: real time    1.5716
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7463: real time    1.7870

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1171100E-01  (-0.9426853E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0608596 magnetization 

  free energy =  -0.461418922317E+03  energy without entropy=  -0.461147796571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0485: real time    1.0488
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2387: real time    1.2624

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5993163E-05  (-0.5968998E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0608596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895

  free energy =  -0.461418928310E+03  energy without entropy=  -0.461147800429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1512(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1120
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.8890: real time    0.8894
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0145: real time    1.0305

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2067054E-07  (-0.1188687E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0608596 magnetization 

  free energy =  -0.461418928330E+03  energy without entropy=  -0.461147803118E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.98400  -630.78553  -628.26955    -1.28843     2.04499    -0.61285
  Hartree     5.21531     4.40306     3.79827    -0.29016     0.45658    -0.40057
  E(xc)    -439.43200  -439.50151  -439.45989    -0.02672    -0.00897    -0.00262
  Local      22.43773    23.08178    24.52442     0.13642    -0.94025     1.15032
  n-local   376.88119   376.88119   376.88119     0.00000     0.00000     0.00000
  augment    17.14635    17.14635    17.14635     0.00000     0.00000     0.00000
  Kinetic   620.65629   622.72863   620.31772     0.68536     0.25804     0.83044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.00937     6.04248     7.02702    -0.78353     1.81039     0.96471
  in kB       3.77093     1.89734     2.20648    -0.24603     0.56846     0.30292
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.86 kB
  Total+kin.     5.819       4.399       4.368      -0.245       0.624       0.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41892833 eV

  energy  without entropy=     -461.14780312  energy(sigma->0) =     -461.28336572
 
 d Force = 0.1167658E-01[-0.851E-02, 0.319E-01]  d Energy = 0.1171693E-01-0.403E-04
 d Force = 0.7496876E-01[ 0.299E-01, 0.120E+00]  d Ewald  = 0.7496638E-01 0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.418928  see above
  kinetic energy EKIN   =        10.645715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.76 K)
  nose potential ES     =       -10.586165
  nose kinetic   EPS    =         0.012148
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347231 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5541
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6405.82 KBytes
  max/ min on nodes  :        804.26        793.24

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.9810: real time    6.3402


--------------------------------------- Iteration   1513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0149: real time    1.0154
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.1909: real time    1.2285

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.5029542E-02  (-0.9481463E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0608044 magnetization 

  free energy =  -0.461423957852E+03  energy without entropy=  -0.461153166625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1132
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.0478: real time    1.0483
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2339: real time    1.2557

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2519705E-05  (-0.2505247E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0608080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8263
  0.8263

  free energy =  -0.461423960372E+03  energy without entropy=  -0.461153174017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1073
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8609: real time    0.8613
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9836: real time    0.9973

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.4188041E-07  (-0.6823673E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0608080 magnetization 

  free energy =  -0.461423960330E+03  energy without entropy=  -0.461153171077E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2940: real time    0.2941
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.96432  -631.01714  -628.11239    -1.27914     2.09483    -0.62647
  Hartree     5.16057     4.38247     3.82535    -0.28787     0.45735    -0.33620
  E(xc)    -439.43691  -439.49735  -439.45759    -0.02838    -0.01005    -0.00231
  Local      22.49736    23.19969    24.45059     0.13026    -0.99627     1.01994
  n-local   376.88677   376.88677   376.88677     0.00000     0.00000     0.00000
  augment    17.14596    17.14596    17.14596     0.00000     0.00000     0.00000
  Kinetic   620.64708   622.75376   620.28601     0.74824     0.24751     0.82245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.02501     5.94266     7.11321    -0.71690     1.79338     0.87740
  in kB       3.77585     1.86599     2.23354    -0.22511     0.56312     0.27550
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.85 kB
  Total+kin.     5.804       4.336       4.399      -0.229       0.630       0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42396033 eV

  energy  without entropy=     -461.15317108  energy(sigma->0) =     -461.28856570
 
 d Force = 0.5030611E-02[-0.150E-01, 0.251E-01]  d Energy = 0.5031999E-02-0.139E-05
 d Force = 0.5476960E-01[ 0.993E-02, 0.996E-01]  d Ewald  = 0.5476661E-01 0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.423960  see above
  kinetic energy EKIN   =        10.554453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.92 K)
  nose potential ES     =       -10.497924
  nose kinetic   EPS    =         0.020728
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346703 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.5633
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6405.98 KBytes
  max/ min on nodes  :        803.87        793.63

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    5.3926: real time    5.7436


--------------------------------------- Iteration   1514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1390: real time    1.1394
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.3144: real time    1.3525

 eigenvalue-minimisations  :   596
 total energy-change (2. order) : 0.1248488E-02  (-0.9249783E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0607823 magnetization 

  free energy =  -0.461422711883E+03  energy without entropy=  -0.461152406554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1251
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0718: real time    1.0721
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2930

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2803036E-05  (-0.2738881E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0607854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5872
  0.5872

  free energy =  -0.461422714686E+03  energy without entropy=  -0.461152405302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9050: real time    0.9054
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0270: real time    1.0490

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.5918946E-07  (-0.8530258E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0607854 magnetization 

  free energy =  -0.461422714627E+03  energy without entropy=  -0.461152408436E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.93276  -631.24402  -627.95202    -1.26688     2.15099    -0.63121
  Hartree     5.11338     4.36726     3.85132    -0.28366     0.46009    -0.26992
  E(xc)    -439.44366  -439.49506  -439.45726    -0.03004    -0.01112    -0.00221
  Local      22.53154    23.30373    24.38144     0.11981    -1.05726     0.87997
  n-local   376.89172   376.89172   376.89172     0.00000     0.00000     0.00000
  augment    17.14579    17.14579    17.14579     0.00000     0.00000     0.00000
  Kinetic   620.64419   622.78516   620.25723     0.80972     0.23735     0.81525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.03870     5.84307     7.20671    -0.65105     1.78005     0.79188
  in kB       3.78015     1.83472     2.26290    -0.20443     0.55894     0.24865
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.83 kB
  Total+kin.     5.784       4.265       4.426      -0.212       0.636       0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42271463 eV

  energy  without entropy=     -461.15240844  energy(sigma->0) =     -461.28756153
 
 d Force =-0.1254205E-02[-0.210E-01, 0.185E-01]  d Energy =-0.1245703E-02-0.850E-05
 d Force = 0.3497119E-01[-0.953E-02, 0.795E-01]  d Ewald  = 0.3496800E-01 0.319E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.422715  see above
  kinetic energy EKIN   =        10.433977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.18 K)
  nose potential ES     =       -10.387515
  nose kinetic   EPS    =         0.030255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345997 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3767: real time    0.5683
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        803.52        793.71

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    5.5880: real time    5.9985


--------------------------------------- Iteration   1515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3737: real time    1.3740
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5491: real time    1.5873

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.7020436E-02  (-0.9609764E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607815 magnetization 

  free energy =  -0.461415694250E+03  energy without entropy=  -0.461146013868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0343: real time    1.0346
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2239: real time    1.2424

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3085647E-05  (-0.3044313E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998

  free energy =  -0.461415697336E+03  energy without entropy=  -0.461146021438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8382: real time    0.8385
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9630: real time    0.9803

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5670472E-07  (-0.7681888E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607918 magnetization 

  free energy =  -0.461415697279E+03  energy without entropy=  -0.461146018158E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.89064  -631.46361  -627.79059    -1.25186     2.21242    -0.62735
  Hartree     5.07382     4.35828     3.87686    -0.27768     0.46456    -0.20206
  E(xc)    -439.45112  -439.49425  -439.45864    -0.03171    -0.01215    -0.00236
  Local      22.54106    23.39231    24.31710     0.10560    -1.12188     0.73106
  n-local   376.89705   376.89705   376.89705     0.00000     0.00000     0.00000
  augment    17.14582    17.14582    17.14582     0.00000     0.00000     0.00000
  Kinetic   620.64803   622.82078   620.23236     0.86873     0.22778     0.80917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.05254     5.74490     7.30847    -0.58692     1.77073     0.70847
  in kB       3.78449     1.80389     2.29486    -0.18429     0.55601     0.22246
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.80 kB
  Total+kin.     5.759       4.187       4.450      -0.196       0.644       0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41569728 eV

  energy  without entropy=     -461.14601816  energy(sigma->0) =     -461.28085772
 
 d Force =-0.6998254E-02[-0.265E-01, 0.125E-01]  d Energy =-0.7017348E-02 0.191E-04
 d Force = 0.1602517E-01[-0.280E-01, 0.601E-01]  d Ewald  = 0.1602209E-01 0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.415697  see above
  kinetic energy EKIN   =        10.288838
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.67 K)
  nose potential ES     =       -10.257909
  nose kinetic   EPS    =         0.039661
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345108 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5635
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        802.66        794.22

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    5.7232: real time    6.0751


--------------------------------------- Iteration   1516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.3740: real time    1.3742
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5492: real time    1.5879

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.1214597E-01  (-0.8443296E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608141 magnetization 

  free energy =  -0.461403551369E+03  energy without entropy=  -0.461134639777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1131
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0837: real time    1.0839
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2746: real time    1.2902

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3005639E-05  (-0.2952394E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6096
  0.6096

  free energy =  -0.461403554374E+03  energy without entropy=  -0.461134638748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8414: real time    0.8417
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9544: real time    0.9897

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5898255E-07  (-0.7947743E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608304 magnetization 

  free energy =  -0.461403554315E+03  energy without entropy=  -0.461134642780E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -622.83945  -631.67346  -627.63022    -1.23425     2.27803    -0.61530
  Hartree     5.04128     4.35518     3.90068    -0.27010     0.47061    -0.13322
  E(xc)    -439.45833  -439.49482  -439.46136    -0.03337    -0.01308    -0.00273
  Local      22.52791    23.46503    24.25975     0.08805    -1.18908     0.57423
  n-local   376.90717   376.90717   376.90717     0.00000     0.00000     0.00000
  augment    17.14610    17.14610    17.14610     0.00000     0.00000     0.00000
  Kinetic   620.65869   622.85935   620.21137     0.92475     0.21901     0.80464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.07188     5.65306     7.42200    -0.52493     1.76550     0.62761
  in kB       3.79057     1.77506     2.33050    -0.16483     0.55437     0.19707
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.77 kB
  Total+kin.     5.734       4.105       4.472      -0.181       0.652       0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40355432 eV

  energy  without entropy=     -461.13464278  energy(sigma->0) =     -461.26909855
 
 d Force =-0.1215061E-01[-0.314E-01, 0.710E-02]  d Energy =-0.1214296E-01-0.765E-05
 d Force =-0.1689306E-02[-0.451E-01, 0.417E-01]  d Ewald  =-0.1692620E-02 0.331E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.403554  see above
  kinetic energy EKIN   =        10.124238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.55 K)
  nose potential ES     =       -10.112686
  nose kinetic   EPS    =         0.047882
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344121 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5612
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        803.55        793.48

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    5.7598: real time    6.1379


--------------------------------------- Iteration   1517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.2535: real time    1.2538
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4292: real time    1.4642

 eigenvalue-minimisations  :   676
 total energy-change (2. order) : 0.1657623E-01  (-0.7443955E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608864 magnetization 

  free energy =  -0.461386978148E+03  energy without entropy=  -0.461118960314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0836: real time    1.0838
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2741: real time    1.2925

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2861698E-05  (-0.2822697E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0609045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5963
  0.5963

  free energy =  -0.461386981010E+03  energy without entropy=  -0.461118966735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8516: real time    0.8523
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9797: real time    0.9966

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4333333E-07  (-0.6936377E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0609045 magnetization 

  free energy =  -0.461386980967E+03  energy without entropy=  -0.461118964178E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0615
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2303
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -622.78090  -631.87136  -627.47302    -1.21420     2.34671    -0.59564
  Hartree     5.01557     4.35838     3.92315    -0.26112     0.47797    -0.06382
  E(xc)    -439.46495  -439.49710  -439.46505    -0.03493    -0.01391    -0.00331
  Local      22.49394    23.52112    24.20958     0.06763    -1.25757     0.41041
  n-local   376.91586   376.91586   376.91586     0.00000     0.00000     0.00000
  augment    17.14666    17.14666    17.14666     0.00000     0.00000     0.00000
  Kinetic   620.67610   622.89849   620.19528     0.97680     0.21129     0.80205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.09079     5.56056     7.54097    -0.46582     1.76449     0.54969
  in kB       3.79650     1.74601     2.36786    -0.14627     0.55405     0.17260
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.74 kB
  Total+kin.     5.707       4.019       4.491      -0.167       0.660       0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38698097 eV

  energy  without entropy=     -461.11896418  energy(sigma->0) =     -461.25297257
 
 d Force =-0.1657269E-01[-0.354E-01, 0.229E-02]  d Energy =-0.1657335E-01 0.654E-06
 d Force =-0.1785800E-01[-0.606E-01, 0.249E-01]  d Ewald  =-0.1786075E-01 0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.386981  see above
  kinetic energy EKIN   =         9.945863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.01 K)
  nose potential ES     =        -9.955906
  nose kinetic   EPS    =         0.053988
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343035 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5677
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        803.48        793.44

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.6655: real time    6.0234


--------------------------------------- Iteration   1518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4424: real time    1.4429
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6177: real time    1.6562

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.2014184E-01  (-0.7140101E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609891 magnetization 

  free energy =  -0.461366839168E+03  energy without entropy=  -0.461099833722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1098
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0489: real time    1.0492
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2529

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3876665E-05  (-0.3859111E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0610050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775

  free energy =  -0.461366843045E+03  energy without entropy=  -0.461099832655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8403: real time    0.8409
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9661: real time    0.9811

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3641981E-07  (-0.8606617E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0610050 magnetization 

  free energy =  -0.461366843009E+03  energy without entropy=  -0.461099837185E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -622.71673  -632.05528  -627.32101    -1.19184     2.41736    -0.56902
  Hartree     4.99591     4.36749     3.94321    -0.25096     0.48642     0.00587
  E(xc)    -439.47115  -439.50168  -439.46937    -0.03631    -0.01470    -0.00405
  Local      22.44189    23.56051    24.16834     0.04487    -1.32628     0.24044
  n-local   376.94013   376.94013   376.94013     0.00000     0.00000     0.00000
  augment    17.14743    17.14743    17.14743     0.00000     0.00000     0.00000
  Kinetic   620.69973   622.93701   620.18398     1.02447     0.20477     0.80173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.12572     5.48413     7.68123    -0.40977     1.76756     0.47497
  in kB       3.80747     1.72201     2.41190    -0.12867     0.55501     0.14914
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.71 kB
  Total+kin.     5.684       3.935       4.514      -0.154       0.669       0.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36684301 eV

  energy  without entropy=     -461.09983719  energy(sigma->0) =     -461.23334010
 
 d Force =-0.2014198E-01[-0.386E-01,-0.164E-02]  d Energy =-0.2013796E-01-0.402E-05
 d Force =-0.3225813E-01[-0.743E-01, 0.975E-02]  d Ewald  =-0.3226069E-01 0.256E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.366843  see above
  kinetic energy EKIN   =         9.759616
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.23 K)
  nose potential ES     =        -9.791968
  nose kinetic   EPS    =         0.057297
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341899 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5891
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        803.83        793.59

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.7997: real time    6.1809


--------------------------------------- Iteration   1519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.1423
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.3904: real time    1.3906
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5722: real time    1.6281

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.2288655E-01  (-0.7095522E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0611080 magnetization 

  free energy =  -0.461343956499E+03  energy without entropy=  -0.461078056470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1160
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    1.0844: real time    1.0847
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2748: real time    1.2940

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2930020E-05  (-0.2904728E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0611266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.461343959429E+03  energy without entropy=  -0.461078063750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1128
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8430: real time    0.8432
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9682: real time    0.9852

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2642219E-07  (-0.6393688E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0611266 magnetization 

  free energy =  -0.461343959402E+03  energy without entropy=  -0.461078060638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -622.64875  -632.22347  -627.17608    -1.16727     2.48892    -0.53616
  Hartree     4.98201     4.38287     3.96131    -0.23977     0.49575     0.07526
  E(xc)    -439.47745  -439.50885  -439.47403    -0.03748    -0.01551    -0.00495
  Local      22.37413    23.58265    24.13589     0.02019    -1.39422     0.06559
  n-local   376.96799   376.96799   376.96799     0.00000     0.00000     0.00000
  augment    17.14839    17.14839    17.14839     0.00000     0.00000     0.00000
  Kinetic   620.72884   622.97302   620.17821     1.06707     0.19955     0.80395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.16366     5.41112     7.83019    -0.35725     1.77449     0.40369
  in kB       3.81938     1.69909     2.45867    -0.11218     0.55719     0.12676
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.68 kB
  Total+kin.     5.662       3.851       4.537      -0.142       0.678       0.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34395940 eV

  energy  without entropy=     -461.07806064  energy(sigma->0) =     -461.21101002
 
 d Force =-0.2287590E-01[-0.410E-01,-0.473E-02]  d Energy =-0.2288361E-01 0.770E-05
 d Force =-0.4472179E-01[-0.859E-01,-0.350E-02]  d Ewald  =-0.4472410E-01 0.230E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.343959  see above
  kinetic energy EKIN   =         9.571252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.37 K)
  nose potential ES     =        -9.625469
  nose kinetic   EPS    =         0.057448
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340729 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5620
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.32        794.45

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.7944: real time    6.1888


--------------------------------------- Iteration   1520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1394
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0259: real time    1.0262
       DOS:  cpu time    0.0026: real time    0.0126
    CHARGE:  cpu time    0.0600: real time    0.0625
    MIXING:  cpu time    0.0042: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2027: real time    1.2781

 eigenvalue-minimisations  :   516
 total energy-change (2. order) : 0.2474591E-01  (-0.5655602E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0612425 magnetization 

  free energy =  -0.461319213523E+03  energy without entropy=  -0.461054500950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1098
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1268: real time    1.1270
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.3008: real time    1.3275

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2176881E-05  (-0.2159044E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0612626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.461319215700E+03  energy without entropy=  -0.461054501049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1170
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8390: real time    0.8392
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9658: real time    0.9836

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2844536E-07  (-0.5054262E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0612626 magnetization 

  free energy =  -0.461319215672E+03  energy without entropy=  -0.461054503886E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.57872  -632.37439  -627.04002    -1.14057     2.56038    -0.49783
  Hartree     4.97286     4.40373     3.97640    -0.22780     0.50575     0.14406
  E(xc)    -439.48438  -439.51840  -439.47877    -0.03848    -0.01635    -0.00600
  Local      22.29395    23.58806    24.11381    -0.00592    -1.46049    -0.11317
  n-local   376.99744   376.99744   376.99744     0.00000     0.00000     0.00000
  augment    17.14947    17.14947    17.14947     0.00000     0.00000     0.00000
  Kinetic   620.76240   623.00571   620.17767     1.10438     0.19583     0.80900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.20152     5.34014     7.98451    -0.30838     1.78513     0.33606
  in kB       3.83127     1.67680     2.50713    -0.09683     0.56053     0.10552
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.66 kB
  Total+kin.     5.641       3.768       4.561      -0.131       0.688       0.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31921567 eV

  energy  without entropy=     -461.05450389  energy(sigma->0) =     -461.18685978
 
 d Force =-0.2473654E-01[-0.425E-01,-0.698E-02]  d Energy =-0.2474373E-01 0.719E-05
 d Force =-0.5516560E-01[-0.956E-01,-0.147E-01]  d Ewald  =-0.5516773E-01 0.213E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.319216  see above
  kinetic energy EKIN   =         9.386258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.63 K)
  nose potential ES     =        -9.461055
  nose kinetic   EPS    =         0.054442
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339571 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5569
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        802.58        795.00

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.4577: real time    5.8439


--------------------------------------- Iteration   1521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1196
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.4832: real time    1.4836
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6588: real time    1.7002

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.2572252E-01  (-0.5445656E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0613855 magnetization 

  free energy =  -0.461293493182E+03  energy without entropy=  -0.461030024038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0858: real time    1.0860
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2829: real time    1.3033

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4420700E-05  (-0.4416189E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.6449

  free energy =  -0.461293497603E+03  energy without entropy=  -0.461030034649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8643: real time    0.8645
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9904: real time    1.0059

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.8213192E-08  (-0.8886688E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614027 magnetization 

  free energy =  -0.461293497611E+03  energy without entropy=  -0.461030030497E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.50837  -632.50679  -626.91440    -1.11180     2.63082    -0.45482
  Hartree     4.96818     4.43036     3.98909    -0.21510     0.51625     0.21178
  E(xc)    -439.49226  -439.52955  -439.48346    -0.03931    -0.01718    -0.00722
  Local      22.20375    23.57631    24.10170    -0.03314    -1.52431    -0.29453
  n-local   377.02410   377.02410   377.02410     0.00000     0.00000     0.00000
  augment    17.15059    17.15059    17.15059     0.00000     0.00000     0.00000
  Kinetic   620.79953   623.03384   620.18249     1.13592     0.19356     0.81700
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.23403     5.26737     8.13862    -0.26343     1.79913     0.27221
  in kB       3.84148     1.65395     2.55552    -0.08272     0.56493     0.08547
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.63 kB
  Total+kin.     5.620       3.687       4.584      -0.121       0.697       0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29349761 eV

  energy  without entropy=     -461.03003050  energy(sigma->0) =     -461.16176405
 
 d Force =-0.2573513E-01[-0.431E-01,-0.833E-02]  d Energy =-0.2571806E-01-0.171E-04
 d Force =-0.6357665E-01[-0.103E+00,-0.239E-01]  d Ewald  =-0.6357831E-01 0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.293498  see above
  kinetic energy EKIN   =         9.209683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.14 K)
  nose potential ES     =        -9.303292
  nose kinetic   EPS    =         0.048626
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338481 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5684
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        802.97        794.69

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9254: real time    6.3043


--------------------------------------- Iteration   1522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4893: real time    1.4898
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6651: real time    1.7078

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.2594972E-01  (-0.5299267E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615266 magnetization 

  free energy =  -0.461267547881E+03  energy without entropy=  -0.461005366711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0726: real time    1.0728
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2696: real time    1.2860

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4128823E-05  (-0.4099335E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5960
  0.5960

  free energy =  -0.461267552010E+03  energy without entropy=  -0.461005367517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1885: real time    0.2524
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8282: real time    0.8284
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0450: real time    1.1096

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.9479663E-08  (-0.8100621E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615487 magnetization 

  free energy =  -0.461267552000E+03  energy without entropy=  -0.461005370733E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.43927  -632.61961  -626.80066    -1.08102     2.69935    -0.40794
  Hartree     4.96691     4.46183     3.99851    -0.20199     0.52707     0.27807
  E(xc)    -439.50102  -439.54133  -439.48800    -0.03992    -0.01798    -0.00860
  Local      22.10686    23.54814    24.10079    -0.06106    -1.58510    -0.47729
  n-local   377.04840   377.04840   377.04840     0.00000     0.00000     0.00000
  augment    17.15177    17.15177    17.15177     0.00000     0.00000     0.00000
  Kinetic   620.83898   623.05738   620.19224     1.16169     0.19286     0.82810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.26114     5.19508     8.29156    -0.22230     1.81620     0.21234
  in kB       3.84999     1.63125     2.60354    -0.06980     0.57029     0.06667
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.61 kB
  Total+kin.     5.601       3.608       4.608      -0.113       0.707       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26755200 eV

  energy  without entropy=     -461.00537073  energy(sigma->0) =     -461.13646137
 
 d Force =-0.2594393E-01[-0.430E-01,-0.886E-02]  d Energy =-0.2594561E-01 0.168E-05
 d Force =-0.7001293E-01[-0.109E+00,-0.311E-01]  d Ewald  =-0.7001444E-01 0.151E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2217


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.267552  see above
  kinetic energy EKIN   =         9.045995
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.05 K)
  nose potential ES     =        -9.156539
  nose kinetic   EPS    =         0.040651
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337445 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5675
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        802.73        795.08

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.9824: real time    6.4221


--------------------------------------- Iteration   1523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1262
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1684: real time    1.1693
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3445: real time    1.3909

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.2541094E-01  (-0.5124213E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0616784 magnetization 

  free energy =  -0.461242141074E+03  energy without entropy=  -0.460981264277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0933: real time    1.0934
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2832: real time    1.2968

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2306686E-05  (-0.2300366E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0616970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  0.6445

  free energy =  -0.461242143381E+03  energy without entropy=  -0.460981272286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1091
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8269: real time    0.8272
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9519: real time    0.9650

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2081924E-07  (-0.5193626E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0616970 magnetization 

  free energy =  -0.461242143360E+03  energy without entropy=  -0.460981268568E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.37289  -632.71206  -626.70000    -1.04827     2.76520    -0.35801
  Hartree     4.96871     4.49843     4.00524    -0.18849     0.53811     0.34255
  E(xc)    -439.51030  -439.55287  -439.49244    -0.04027    -0.01872    -0.01013
  Local      22.00561    23.50327    24.11049    -0.08947    -1.64229    -0.66014
  n-local   377.07744   377.07744   377.07744     0.00000     0.00000     0.00000
  augment    17.15296    17.15296    17.15296     0.00000     0.00000     0.00000
  Kinetic   620.87967   623.07566   620.20697     1.18144     0.19359     0.84230
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.28971     5.13133     8.44917    -0.18506     1.83590     0.15658
  in kB       3.85896     1.61124     2.65304    -0.05811     0.57647     0.04917
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.59 kB
  Total+kin.     5.585       3.537       4.635      -0.106       0.716       0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24214336 eV

  energy  without entropy=     -460.98126857  energy(sigma->0) =     -461.11170596
 
 d Force =-0.2540136E-01[-0.422E-01,-0.864E-02]  d Energy =-0.2540864E-01 0.728E-05
 d Force =-0.7458368E-01[-0.113E+00,-0.364E-01]  d Ewald  =-0.7458524E-01 0.156E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.242143  see above
  kinetic energy EKIN   =         8.899082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.49 K)
  nose potential ES     =        -9.024834
  nose kinetic   EPS    =         0.031395
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336501 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5993
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        802.73        795.94

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.5639: real time    5.9657


--------------------------------------- Iteration   1524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4820: real time    1.4823
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6576: real time    1.6957

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.2417926E-01  (-0.5527639E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618258 magnetization 

  free energy =  -0.461217964119E+03  energy without entropy=  -0.460958401032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1296
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0699: real time    1.0703
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2933

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3304701E-05  (-0.3262094E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5641
  0.5641

  free energy =  -0.461217967423E+03  energy without entropy=  -0.460958400333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8240: real time    0.8242
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9518: real time    0.9652

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.2659226E-07  (-0.7344548E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618412 magnetization 

  free energy =  -0.461217967397E+03  energy without entropy=  -0.460958404596E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0598
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.31053  -632.78354  -626.61345    -1.01356     2.82767    -0.30582
  Hartree     4.97265     4.53928     4.00877    -0.17482     0.54916     0.40484
  E(xc)    -439.51958  -439.56349  -439.49696    -0.04040    -0.01938    -0.01181
  Local      21.90281    23.44263    24.13148    -0.11810    -1.69542    -0.84175
  n-local   377.10943   377.10943   377.10943     0.00000     0.00000     0.00000
  augment    17.15411    17.15411    17.15411     0.00000     0.00000     0.00000
  Kinetic   620.92051   623.08870   620.22602     1.19532     0.19577     0.85962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.31790     5.07564     8.60792    -0.15157     1.85780     0.10508
  in kB       3.86781     1.59375     2.70288    -0.04759     0.58335     0.03300
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.57 kB
  Total+kin.     5.574       3.474       4.665      -0.099       0.726       0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21796740 eV

  energy  without entropy=     -460.95840460  energy(sigma->0) =     -461.08818600
 
 d Force =-0.2419517E-01[-0.407E-01,-0.768E-02]  d Energy =-0.2417596E-01-0.192E-04
 d Force =-0.7743429E-01[-0.115E+00,-0.398E-01]  d Ewald  =-0.7743530E-01 0.101E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.1939


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.217967  see above
  kinetic energy EKIN   =         8.772203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.55 K)
  nose potential ES     =        -8.911805
  nose kinetic   EPS    =         0.021864
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335706 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5603
    FEWALD:  cpu time    0.0236: real time    0.0241

 real space projection operators:
  total allocation   :       6405.62 KBytes
  max/ min on nodes  :        802.81        795.35

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.8367: real time    6.2103


--------------------------------------- Iteration   1525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1235
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5387: real time    1.5392
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7140: real time    1.7594

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2242890E-01  (-0.5686792E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0619682 magnetization 

  free energy =  -0.461195538519E+03  energy without entropy=  -0.460937273254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0706: real time    1.0709
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2569: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6530964E-05  (-0.6519728E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0619825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6732
  0.6732

  free energy =  -0.461195545050E+03  energy without entropy=  -0.460937283531E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8774: real time    0.8777
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0005: real time    1.0188

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4015283E-07  (-0.1127999E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0619825 magnetization 

  free energy =  -0.461195545091E+03  energy without entropy=  -0.460937280895E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.25334  -632.83362  -626.54181    -0.97694     2.88615    -0.25216
  Hartree     4.97830     4.58457     4.00969    -0.16099     0.56011     0.46464
  E(xc)    -439.52841  -439.57271  -439.50182    -0.04039    -0.01996    -0.01361
  Local      21.80060    23.36618    24.16297    -0.14676    -1.74409    -1.02081
  n-local   377.13744   377.13744   377.13744     0.00000     0.00000     0.00000
  augment    17.15524    17.15524    17.15524     0.00000     0.00000     0.00000
  Kinetic   620.96049   623.09646   620.24932     1.20310     0.19915     0.87998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.33881     5.02206     8.75953    -0.12198     1.88137     0.05805
  in kB       3.87438     1.57692     2.75049    -0.03830     0.59075     0.01823
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.56 kB
  Total+kin.     5.565       3.417       4.695      -0.094       0.735       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19554509 eV

  energy  without entropy=     -460.93728090  energy(sigma->0) =     -461.06641299
 
 d Force =-0.2245960E-01[-0.388E-01,-0.615E-02]  d Energy =-0.2242231E-01-0.373E-04
 d Force =-0.7874982E-01[-0.116E+00,-0.417E-01]  d Ewald  =-0.7875080E-01 0.978E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.195545  see above
  kinetic energy EKIN   =         8.667968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.31 K)
  nose potential ES     =        -8.820584
  nose kinetic   EPS    =         0.013091
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335070 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5715
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6406.45 KBytes
  max/ min on nodes  :        802.81        795.39

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    5.9495: real time    6.3867


--------------------------------------- Iteration   1526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4981: real time    1.4987
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6738: real time    1.7107

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.2021303E-01  (-0.5417560E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621081 magnetization 

  free energy =  -0.461175332024E+03  energy without entropy=  -0.460918342480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1092
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0384: real time    1.0386
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2266: real time    1.2414

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3576804E-05  (-0.3538299E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5610
  0.5610

  free energy =  -0.461175335601E+03  energy without entropy=  -0.460918340893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8615: real time    0.8618
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9862: real time    1.0091

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2291335E-07  (-0.7137614E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621201 magnetization 

  free energy =  -0.461175335578E+03  energy without entropy=  -0.460918345348E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.20226  -632.86209  -626.48568    -0.93840     2.94014    -0.19779
  Hartree     4.98489     4.63338     4.00761    -0.14730     0.57080     0.52153
  E(xc)    -439.53667  -439.58022  -439.50737    -0.04037    -0.02039    -0.01551
  Local      21.70133    23.27493    24.20517    -0.17504    -1.78803    -1.19591
  n-local   377.16172   377.16172   377.16172     0.00000     0.00000     0.00000
  augment    17.15632    17.15632    17.15632     0.00000     0.00000     0.00000
  Kinetic   620.99849   623.09946   620.27631     1.20510     0.20365     0.90335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.35234     4.97203     8.90258    -0.09601     1.90616     0.01568
  in kB       3.87863     1.56121     2.79541    -0.03015     0.59853     0.00492
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.55 kB
  Total+kin.     5.559       3.367       4.727      -0.091       0.744       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17533558 eV

  energy  without entropy=     -460.91834535  energy(sigma->0) =     -461.04684046
 
 d Force =-0.2021108E-01[-0.363E-01,-0.414E-02]  d Energy =-0.2020951E-01-0.157E-05
 d Force =-0.7873322E-01[-0.115E+00,-0.421E-01]  d Ewald  =-0.7873413E-01 0.907E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175336  see above
  kinetic energy EKIN   =         8.588487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.84 K)
  nose potential ES     =        -8.753744
  nose kinetic   EPS    =         0.006037
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334556 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5521
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.23 KBytes
  max/ min on nodes  :        802.73        795.94

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    5.8655: real time    6.2120


--------------------------------------- Iteration   1527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.3042: real time    1.3044
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4797: real time    1.5178

 eigenvalue-minimisations  :   708
 total energy-change (2. order) : 0.1757583E-01  (-0.5523119E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622382 magnetization 

  free energy =  -0.461157759769E+03  energy without entropy=  -0.460902000522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0703: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3081773E-05  (-0.3054781E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5884
  0.5884

  free energy =  -0.461157762851E+03  energy without entropy=  -0.460902009384E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1066
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8154: real time    0.8156
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9377: real time    0.9509

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1019998E-07  (-0.7093650E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622432 magnetization 

  free energy =  -0.461157762840E+03  energy without entropy=  -0.460902005406E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.15807  -632.86886  -626.44549    -0.89798     2.98917    -0.14346
  Hartree     4.99209     4.68591     4.00316    -0.13371     0.58110     0.57522
  E(xc)    -439.54454  -439.58587  -439.51402    -0.04034    -0.02067    -0.01746
  Local      21.60675    23.16887    24.25702    -0.20294    -1.82699    -1.36566
  n-local   377.17921   377.17921   377.17921     0.00000     0.00000     0.00000
  augment    17.15730    17.15730    17.15730     0.00000     0.00000     0.00000
  Kinetic   621.03345   623.09791   620.30677     1.20125     0.20904     0.92962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.35468     4.92298     9.03245    -0.07372     1.93165    -0.02175
  in kB       3.87936     1.54581     2.83619    -0.02315     0.60654    -0.00683
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.55 kB
  Total+kin.     5.554       3.325       4.758      -0.088       0.753       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15776284 eV

  energy  without entropy=     -460.90200541  energy(sigma->0) =     -461.02988412
 
 d Force =-0.1759007E-01[-0.336E-01,-0.159E-02]  d Energy =-0.1757274E-01-0.173E-04
 d Force =-0.7761376E-01[-0.114E+00,-0.413E-01]  d Ewald  =-0.7761497E-01 0.121E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.157763  see above
  kinetic energy EKIN   =         8.535290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.19 K)
  nose potential ES     =        -8.713247
  nose kinetic   EPS    =         0.001490
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334230 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5639
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6406.17 KBytes
  max/ min on nodes  :        803.32        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.6522: real time    6.0129


--------------------------------------- Iteration   1528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5639: real time    1.5641
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7393: real time    1.7786

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1473466E-01  (-0.6229492E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0623493 magnetization 

  free energy =  -0.461143028190E+03  energy without entropy=  -0.460888453016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0704: real time    1.0714
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6067166E-05  (-0.6050710E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0623521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.461143034257E+03  energy without entropy=  -0.460888454956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8838: real time    0.8840
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0062: real time    1.0271

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2667957E-07  (-0.1040251E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0623521 magnetization 

  free energy =  -0.461143034284E+03  energy without entropy=  -0.460888458501E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -622.12138  -632.85399  -626.42143    -0.85571     3.03292    -0.08992
  Hartree     4.99930     4.74131     3.99624    -0.12038     0.59104     0.62538
  E(xc)    -439.55239  -439.58963  -439.52205    -0.04024    -0.02081    -0.01945
  Local      21.51876    23.04901    24.31813    -0.23032    -1.86103    -1.52868
  n-local   377.19961   377.19961   377.19961     0.00000     0.00000     0.00000
  augment    17.15816    17.15816    17.15816     0.00000     0.00000     0.00000
  Kinetic   621.06426   623.09258   620.34041     1.19193     0.21520     0.95860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.35485     4.88556     9.15759    -0.05472     1.95732    -0.05408
  in kB       3.87942     1.53406     2.87548    -0.01718     0.61460    -0.01698
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.55 kB
  Total+kin.     5.554       3.293       4.792      -0.086       0.761       0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14303428 eV

  energy  without entropy=     -460.88845850  energy(sigma->0) =     -461.01574639
 
 d Force =-0.1476094E-01[-0.307E-01, 0.116E-02]  d Energy =-0.1472856E-01-0.324E-04
 d Force =-0.7562721E-01[-0.112E+00,-0.395E-01]  d Ewald  =-0.7562820E-01 0.988E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.143034  see above
  kinetic energy EKIN   =         8.509340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.38 K)
  nose potential ES     =        -8.700408
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334098 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3779: real time    0.5562
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        803.40        795.39

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9935: real time    6.3576


--------------------------------------- Iteration   1529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1190
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5256: real time    1.5259
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7018: real time    1.7409

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1182889E-01  (-0.6544639E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624499 magnetization 

  free energy =  -0.461131205365E+03  energy without entropy=  -0.460877744486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0709: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5063344E-05  (-0.5035491E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6063

  free energy =  -0.461131210428E+03  energy without entropy=  -0.460877755228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8845: real time    0.8850
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9976: real time    1.0278

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6852588E-08  (-0.9013504E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624541 magnetization 

  free energy =  -0.461131210435E+03  energy without entropy=  -0.460877750930E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2260: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.09259  -632.81767  -626.41350    -0.81163     3.07108    -0.03789
  Hartree     5.00634     4.79983     3.98738    -0.10742     0.60058     0.67161
  E(xc)    -439.56051  -439.59156  -439.53151    -0.03999    -0.02088    -0.02147
  Local      21.43862    22.91538    24.38720    -0.25702    -1.89004    -1.68349
  n-local   377.21313   377.21313   377.21313     0.00000     0.00000     0.00000
  augment    17.15898    17.15898    17.15898     0.00000     0.00000     0.00000
  Kinetic   621.09007   623.08403   620.37744     1.17719     0.22186     0.99015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.34255     4.85063     9.26762    -0.03887     1.98260    -0.08109
  in kB       3.87556     1.52310     2.91003    -0.01220     0.62253    -0.02546
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.55 kB
  Total+kin.     5.556       3.270       4.825      -0.085       0.769       0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13121043 eV

  energy  without entropy=     -460.87775093  energy(sigma->0) =     -461.00448068
 
 d Force =-0.1181121E-01[-0.277E-01, 0.412E-02]  d Energy =-0.1182385E-01 0.126E-04
 d Force =-0.7302675E-01[-0.109E+00,-0.371E-01]  d Ewald  =-0.7302817E-01 0.141E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.131210  see above
  kinetic energy EKIN   =         8.511138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.44 K)
  nose potential ES     =        -8.715866
  nose kinetic   EPS    =         0.001834
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334105 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.5634
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        803.28        796.37

    ORTHCH:  cpu time    0.1024: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9358: real time    6.3346


--------------------------------------- Iteration   1530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4245: real time    1.4247
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6002: real time    1.6376

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.8826143E-02  (-0.6432990E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625489 magnetization 

  free energy =  -0.461122384285E+03  energy without entropy=  -0.460869968126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0281
     EDDAV:  cpu time    1.0937: real time    1.0939
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2772: real time    1.3022

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3669120E-05  (-0.3656017E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.461122387954E+03  energy without entropy=  -0.460869968052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    0.8152: real time    0.8154
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9403: real time    0.9593

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.2110210E-07  (-0.7226856E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625466 magnetization 

  free energy =  -0.461122387975E+03  energy without entropy=  -0.460869971083E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.07195  -632.76023  -626.42152    -0.76578     3.10348     0.01193
  Hartree     5.01258     4.86058     3.97669    -0.09493     0.60952     0.71372
  E(xc)    -439.56893  -439.59190  -439.54218    -0.03954    -0.02097    -0.02350
  Local      21.36790    22.76922    24.46324    -0.28300    -1.91392    -1.82879
  n-local   377.22660   377.22660   377.22660     0.00000     0.00000     0.00000
  augment    17.15971    17.15971    17.15971     0.00000     0.00000     0.00000
  Kinetic   621.10976   623.07326   620.41765     1.15749     0.22895     1.02404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.32418     4.82575     9.36870    -0.02577     2.00706    -0.10260
  in kB       3.86978     1.51528     2.94177    -0.00809     0.63022    -0.03222
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.56 kB
  Total+kin.     5.561       3.258       4.861      -0.085       0.776       0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12238797 eV

  energy  without entropy=     -460.86997108  energy(sigma->0) =     -460.99617953
 
 d Force =-0.8828259E-02[-0.248E-01, 0.711E-02]  d Energy =-0.8822460E-02-0.580E-05
 d Force =-0.7005104E-01[-0.106E+00,-0.341E-01]  d Ewald  =-0.7005247E-01 0.142E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.122388  see above
  kinetic energy EKIN   =         8.540731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.36 K)
  nose potential ES     =        -8.759577
  nose kinetic   EPS    =         0.006922
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334312 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3781: real time    0.5698
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6405.66 KBytes
  max/ min on nodes  :        802.97        797.70

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    5.7977: real time    6.1724


--------------------------------------- Iteration   1531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5369: real time    1.5374
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7120: real time    1.7502

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.5867326E-02  (-0.6863834E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626331 magnetization 

  free energy =  -0.461116520628E+03  energy without entropy=  -0.460865057791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0707: real time    1.0709
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6427505E-05  (-0.6401814E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  0.5802

  free energy =  -0.461116527056E+03  energy without entropy=  -0.460865070533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8666: real time    0.8670
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    1.0162

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3130390E-07  (-0.1042796E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626261 magnetization 

  free energy =  -0.461116527087E+03  energy without entropy=  -0.460865066241E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -622.05957  -632.68213  -626.44505    -0.71823     3.13001     0.05882
  Hartree     5.01803     4.92390     3.96486    -0.08298     0.61785     0.75130
  E(xc)    -439.57731  -439.59109  -439.55353    -0.03893    -0.02111    -0.02555
  Local      21.30706    22.61067    24.54450    -0.30812    -1.93268    -1.96302
  n-local   377.24073   377.24073   377.24073     0.00000     0.00000     0.00000
  augment    17.16032    17.16032    17.16032     0.00000     0.00000     0.00000
  Kinetic   621.12278   623.06078   620.46110     1.13294     0.23621     1.06009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.30056     4.81169     9.46144    -0.01533     2.03027    -0.11836
  in kB       3.86237     1.51087     2.97089    -0.00481     0.63750    -0.03717
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.57 kB
  Total+kin.     5.571       3.256       4.898      -0.085       0.782       0.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11652709 eV

  energy  without entropy=     -460.86506624  energy(sigma->0) =     -460.99079666
 
 d Force =-0.5897142E-02[-0.219E-01, 0.101E-01]  d Energy =-0.5860888E-02-0.363E-04
 d Force =-0.6695328E-01[-0.103E+00,-0.308E-01]  d Ewald  =-0.6695477E-01 0.149E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.116527  see above
  kinetic energy EKIN   =         8.597718
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.13 K)
  nose potential ES     =        -8.830811
  nose kinetic   EPS    =         0.014891
  ---------------------------------------------------
  total energy   ETOTAL =      -461.334729 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5600
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        802.27        796.95

    ORTHCH:  cpu time    0.1006: real time    0.1006
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    5.9641: real time    6.3244


--------------------------------------- Iteration   1532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1188
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5681: real time    1.5686
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7436: real time    1.7824

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3114841E-02  (-0.6895980E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627071 magnetization 

  free energy =  -0.461113412215E+03  energy without entropy=  -0.460862814788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0831: real time    1.0835
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2712: real time    1.2938

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5431500E-05  (-0.5406692E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095

  free energy =  -0.461113417647E+03  energy without entropy=  -0.460862815145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1236
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8962: real time    0.8964
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0297: real time    1.0484

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3158812E-07  (-0.9216113E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626991 magnetization 

  free energy =  -0.461113417678E+03  energy without entropy=  -0.460862818717E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.05536  -632.58394  -626.48347    -0.66906     3.15061     0.10209
  Hartree     5.02225     4.98883     3.95210    -0.07169     0.62536     0.78413
  E(xc)    -439.58502  -439.58986  -439.56486    -0.03824    -0.02125    -0.02764
  Local      21.25695    22.44128    24.62967    -0.33226    -1.94630    -2.08483
  n-local   377.24651   377.24651   377.24651     0.00000     0.00000     0.00000
  augment    17.16089    17.16089    17.16089     0.00000     0.00000     0.00000
  Kinetic   621.12855   623.04753   620.50784     1.10405     0.24361     1.09798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.26328     4.79974     9.53718    -0.00719     2.05203    -0.12827
  in kB       3.85067     1.50712     2.99467    -0.00226     0.64434    -0.04028
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.59 kB
  Total+kin.     5.581       3.262       4.934      -0.086       0.788       0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11341768 eV

  energy  without entropy=     -460.86281872  energy(sigma->0) =     -460.98811820
 
 d Force =-0.3099488E-02[-0.192E-01, 0.130E-01]  d Energy =-0.3109409E-02 0.992E-05
 d Force =-0.6397348E-01[-0.100E+00,-0.276E-01]  d Ewald  =-0.6397505E-01 0.158E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.113418  see above
  kinetic energy EKIN   =         8.681234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.72 K)
  nose potential ES     =        -8.928161
  nose kinetic   EPS    =         0.025076
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335269 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5577
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        802.50        797.15

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0311: real time    6.3943


--------------------------------------- Iteration   1533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4903: real time    1.4907
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6660: real time    1.7052

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.5966738E-03  (-0.6883073E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627759 magnetization 

  free energy =  -0.461112820973E+03  energy without entropy=  -0.460862979207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1217
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1524: real time    1.1527
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3496: real time    1.3682

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.4427343E-05  (-0.4400732E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261

  free energy =  -0.461112825400E+03  energy without entropy=  -0.460862988451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9292: real time    0.9296
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0562: real time    1.0730

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2578599E-07  (-0.9361654E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627642 magnetization 

  free energy =  -0.461112825426E+03  energy without entropy=  -0.460862984457E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3333: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.05910  -632.46637  -626.53595    -0.61839     3.16533     0.14105
  Hartree     5.02536     5.05574     3.93905    -0.06113     0.63209     0.81175
  E(xc)    -439.59138  -439.58909  -439.57543    -0.03750    -0.02131    -0.02978
  Local      21.21748    22.26134    24.71681    -0.35526    -1.95490    -2.19264
  n-local   377.25739   377.25739   377.25739     0.00000     0.00000     0.00000
  augment    17.16140    17.16140    17.16140     0.00000     0.00000     0.00000
  Kinetic   621.12682   623.03404   620.55804     1.07101     0.25097     1.13752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.22647     4.80296     9.60982    -0.00127     2.07219    -0.13210
  in kB       3.83911     1.50813     3.01748    -0.00040     0.65067    -0.04148
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.62 kB
  Total+kin.     5.597       3.280       4.972      -0.088       0.792       0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11282543 eV

  energy  without entropy=     -460.86298446  energy(sigma->0) =     -460.98790494
 
 d Force =-0.6087286E-03[-0.170E-01, 0.158E-01]  d Energy =-0.5922523E-03-0.165E-04
 d Force =-0.6134676E-01[-0.980E-01,-0.247E-01]  d Ewald  =-0.6134850E-01 0.174E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.112825  see above
  kinetic energy EKIN   =         8.789823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.10 K)
  nose potential ES     =        -9.049565
  nose kinetic   EPS    =         0.036577
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335991 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5716
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6405.55 KBytes
  max/ min on nodes  :        802.77        797.23

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0622: real time    6.4406


--------------------------------------- Iteration   1534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5611: real time    1.5614
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7365: real time    1.7778

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1518824E-02  (-0.7540174E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0628439 magnetization 

  free energy =  -0.461114344225E+03  energy without entropy=  -0.460865153519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0734: real time    1.0737
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6563545E-05  (-0.6537381E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0628275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5825
  0.5825

  free energy =  -0.461114350788E+03  energy without entropy=  -0.460865156026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9047: real time    0.9049
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0289: real time    1.0451

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5023458E-07  (-0.1196065E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0628275 magnetization 

  free energy =  -0.461114350838E+03  energy without entropy=  -0.460865159263E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2942
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.07045  -632.33029  -626.60140    -0.56637     3.17427     0.17500
  Hartree     5.02720     5.12370     3.92613    -0.05136     0.63795     0.83390
  E(xc)    -439.59573  -439.58965  -439.58466    -0.03672    -0.02127    -0.03192
  Local      21.18880    22.07254    24.80410    -0.37713    -1.95860    -2.28503
  n-local   377.26702   377.26702   377.26702     0.00000     0.00000     0.00000
  augment    17.16190    17.16190    17.16190     0.00000     0.00000     0.00000
  Kinetic   621.11717   623.02122   620.61199     1.03438     0.25839     1.17834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.18442     4.81495     9.67359     0.00279     2.09074    -0.12971
  in kB       3.82590     1.51189     3.03750     0.00088     0.65649    -0.04073
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.65 kB
  Total+kin.     5.616       3.308       5.012      -0.089       0.796       0.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11435084 eV

  energy  without entropy=     -460.86515926  energy(sigma->0) =     -460.98975505
 
 d Force = 0.1519709E-02[-0.150E-01, 0.180E-01]  d Energy = 0.1525412E-02-0.570E-05
 d Force =-0.5929048E-01[-0.964E-01,-0.221E-01]  d Ewald  =-0.5929221E-01 0.173E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2170


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.114351  see above
  kinetic energy EKIN   =         8.921511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.19 K)
  nose potential ES     =        -9.192342
  nose kinetic   EPS    =         0.048340
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336842 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6272
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6405.08 KBytes
  max/ min on nodes  :        802.93        797.62

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0259: real time    6.4647


--------------------------------------- Iteration   1535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1244
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5454: real time    1.5459
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7211: real time    1.7667

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3261411E-02  (-0.7879426E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0629077 magnetization 

  free energy =  -0.461117612200E+03  energy without entropy=  -0.460868951075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1052: real time    1.1057
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2948: real time    1.3138

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.5112155E-05  (-0.5094105E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0628818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  0.6458

  free energy =  -0.461117617312E+03  energy without entropy=  -0.460868961890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1072
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9295: real time    0.9298
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0509: real time    1.0660

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1765420E-07  (-0.8949620E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0628818 magnetization 

  free energy =  -0.461117617329E+03  energy without entropy=  -0.460868957709E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.08891  -632.17669  -626.67852    -0.51317     3.17760     0.20325
  Hartree     5.02788     5.19318     3.91393    -0.04248     0.64300     0.85019
  E(xc)    -439.59770  -439.59203  -439.59222    -0.03584    -0.02113    -0.03398
  Local      21.17046    21.87507    24.88951    -0.39774    -1.95758    -2.36054
  n-local   377.27330   377.27330   377.27330     0.00000     0.00000     0.00000
  augment    17.16234    17.16234    17.16234     0.00000     0.00000     0.00000
  Kinetic   621.09968   623.00972   620.66965     0.99445     0.26566     1.22010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.13556     4.83341     9.72650     0.00523     2.10755    -0.12098
  in kB       3.81056     1.51769     3.05412     0.00164     0.66177    -0.03799
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.68 kB
  Total+kin.     5.637       3.344       5.052      -0.091       0.799       0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11761733 eV

  energy  without entropy=     -460.86895771  energy(sigma->0) =     -460.99328752
 
 d Force = 0.3235695E-02[-0.136E-01, 0.200E-01]  d Energy = 0.3266491E-02-0.308E-04
 d Force =-0.5801908E-01[-0.957E-01,-0.203E-01]  d Ewald  =-0.5802069E-01 0.161E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2251


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.117617  see above
  kinetic energy EKIN   =         9.073773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.92 K)
  nose potential ES     =        -9.353241
  nose kinetic   EPS    =         0.059247
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337838 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.6361
    FEWALD:  cpu time    0.0237: real time    0.0323

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        803.32        797.54

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    6.0492: real time    6.5364


--------------------------------------- Iteration   1536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1278
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4924: real time    1.4930
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6687: real time    1.7166

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.4386074E-02  (-0.8205461E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0629586 magnetization 

  free energy =  -0.461122003386E+03  energy without entropy=  -0.460873757606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0938: real time    1.0940
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2789: real time    1.2988

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4979796E-05  (-0.4939268E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0629372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  0.5744

  free energy =  -0.461122008366E+03  energy without entropy=  -0.460873759350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9517: real time    0.9521
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0772: real time    1.0958

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2990191E-07  (-0.1025513E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0629372 magnetization 

  free energy =  -0.461122008396E+03  energy without entropy=  -0.460873762232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2263: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.11390  -632.00674  -626.76578    -0.45901     3.17555     0.22512
  Hartree     5.02731     5.26324     3.90304    -0.03452     0.64703     0.86055
  E(xc)    -439.59730  -439.59623  -439.59815    -0.03479    -0.02091    -0.03589
  Local      21.16228    21.67062    24.97095    -0.41710    -1.95177    -2.41816
  n-local   377.27978   377.27978   377.27978     0.00000     0.00000     0.00000
  augment    17.16281    17.16281    17.16281     0.00000     0.00000     0.00000
  Kinetic   621.07439   623.00059   620.73126     0.95184     0.27285     1.26235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.08387     4.86259     9.77241     0.00642     2.12274    -0.10603
  in kB       3.79433     1.52685     3.06853     0.00202     0.66654    -0.03329
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.71 kB
  Total+kin.     5.661       3.390       5.091      -0.093       0.801       0.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12200840 eV

  energy  without entropy=     -460.87376223  energy(sigma->0) =     -460.99788531
 
 d Force = 0.4408833E-02[-0.127E-01, 0.215E-01]  d Energy = 0.4391066E-02 0.178E-04
 d Force =-0.5770899E-01[-0.960E-01,-0.194E-01]  d Ewald  =-0.5771109E-01 0.210E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2289


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.122008  see above
  kinetic energy EKIN   =         9.243401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.19 K)
  nose potential ES     =        -9.528503
  nose kinetic   EPS    =         0.068228
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338882 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.6000
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        802.66        797.34

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    6.0140: real time    6.4676


--------------------------------------- Iteration   1537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5180: real time    1.5187
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6933: real time    1.7318

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.5004554E-02  (-0.8812512E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0630175 magnetization 

  free energy =  -0.461127012920E+03  energy without entropy=  -0.460879056058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0836: real time    1.0838
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2749: real time    1.2980

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5850428E-05  (-0.5827770E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0629896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6082
  0.6082

  free energy =  -0.461127018770E+03  energy without entropy=  -0.460879068170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1127
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8637: real time    0.8639
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9888: real time    1.0062

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3016476E-07  (-0.1047834E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0629896 magnetization 

  free energy =  -0.461127018800E+03  energy without entropy=  -0.460879063940E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.14472  -631.82176  -626.86141    -0.40417     3.16843     0.23998
  Hartree     5.02584     5.33417     3.89420    -0.02756     0.65005     0.86464
  E(xc)    -439.59507  -439.60177  -439.60290    -0.03359    -0.02064    -0.03760
  Local      21.16322    21.45964    25.04625    -0.43503    -1.94129    -2.45664
  n-local   377.28330   377.28330   377.28330     0.00000     0.00000     0.00000
  augment    17.16323    17.16323    17.16323     0.00000     0.00000     0.00000
  Kinetic   621.04192   622.99428   620.79657     0.90688     0.27984     1.30486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.02623     4.89960     9.80775     0.00653     2.13639    -0.08477
  in kB       3.77623     1.53847     3.07963     0.00205     0.67083    -0.02662
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.75 kB
  Total+kin.     5.686       3.443       5.129      -0.095       0.802       0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12701880 eV

  energy  without entropy=     -460.87906394  energy(sigma->0) =     -461.00304137
 
 d Force = 0.4998753E-02[-0.124E-01, 0.224E-01]  d Energy = 0.5010405E-02-0.117E-04
 d Force =-0.5851773E-01[-0.975E-01,-0.195E-01]  d Ewald  =-0.5851977E-01 0.204E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.127019  see above
  kinetic energy EKIN   =         9.426568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.88 K)
  nose potential ES     =        -9.713942
  nose kinetic   EPS    =         0.074367
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340026 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5663
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        802.38        797.42

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.9565: real time    6.3208


--------------------------------------- Iteration   1538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1194
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    1.4964: real time    1.4968
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6718: real time    1.7118

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4954707E-02  (-0.9151190E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630717 magnetization 

  free energy =  -0.461131973477E+03  energy without entropy=  -0.460884192011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1161
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0841: real time    1.0845
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2951

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5243831E-05  (-0.5201733E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5783
  0.5783

  free energy =  -0.461131978721E+03  energy without entropy=  -0.460884194296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8500: real time    0.8502
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9731: real time    0.9901

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.8390089E-09  (-0.1121655E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630429 magnetization 

  free energy =  -0.461131978722E+03  energy without entropy=  -0.460884197117E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0635
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2958
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.18065  -631.62326  -626.96342    -0.34895     3.15659     0.24720
  Hartree     5.02357     5.40504     3.88803    -0.02168     0.65187     0.86225
  E(xc)    -439.59189  -439.60790  -439.60708    -0.03231    -0.02032    -0.03911
  Local      21.17259    21.24378    25.11334    -0.45147    -1.92610    -2.47501
  n-local   377.29243   377.29243   377.29243     0.00000     0.00000     0.00000
  augment    17.16365    17.16365    17.16365     0.00000     0.00000     0.00000
  Kinetic   621.00277   622.99172   620.86557     0.86025     0.28676     1.34710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.97098     4.95396     9.84103     0.00583     2.14880    -0.05757
  in kB       3.75888     1.55554     3.09008     0.00183     0.67472    -0.01808
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.80 kB
  Total+kin.     5.714       3.505       5.168      -0.096       0.802       0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13197872 eV

  energy  without entropy=     -460.88419712  energy(sigma->0) =     -461.00808792
 
 d Force = 0.4969527E-02[-0.127E-01, 0.227E-01]  d Energy = 0.4959921E-02 0.961E-05
 d Force =-0.6054961E-01[-0.100E+00,-0.208E-01]  d Ewald  =-0.6055154E-01 0.193E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.131979  see above
  kinetic energy EKIN   =         9.618822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.85 K)
  nose potential ES     =        -9.905038
  nose kinetic   EPS    =         0.077003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341192 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5634
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        802.34        797.11

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.8909: real time    6.2597


--------------------------------------- Iteration   1539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4999: real time    1.5001
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6753: real time    1.7160

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.4247918E-02  (-0.9288076E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631236 magnetization 

  free energy =  -0.461136226639E+03  energy without entropy=  -0.460888500635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1386
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0475: real time    1.0477
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2409: real time    1.2799

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5059679E-05  (-0.5023545E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0630965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5857
  0.5857

  free energy =  -0.461136231699E+03  energy without entropy=  -0.460888511244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1121
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9407: real time    0.9409
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0576: real time    1.0817

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2166689E-07  (-0.1012116E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0630965 magnetization 

  free energy =  -0.461136231721E+03  energy without entropy=  -0.460888507265E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.22086  -631.41293  -627.06966    -0.29374     3.14045     0.24621
  Hartree     5.02078     5.47621     3.88522    -0.01691     0.65253     0.85319
  E(xc)    -439.58890  -439.61392  -439.61130    -0.03106    -0.01992    -0.04045
  Local      21.18923    21.02368    25.17003    -0.46626    -1.90638    -2.47239
  n-local   377.30311   377.30311   377.30311     0.00000     0.00000     0.00000
  augment    17.16408    17.16408    17.16408     0.00000     0.00000     0.00000
  Kinetic   620.95812   622.99308   620.93795     0.81221     0.29349     1.38876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.91405     5.02180     9.86793     0.00424     2.16018    -0.02468
  in kB       3.74101     1.57684     3.09853     0.00133     0.67830    -0.00775
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.84 kB
  Total+kin.     5.743       3.575       5.204      -0.097       0.801       0.168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13623172 eV

  energy  without entropy=     -460.88850726  energy(sigma->0) =     -461.01236949
 
 d Force = 0.4235397E-02[-0.139E-01, 0.223E-01]  d Energy = 0.4252999E-02-0.176E-04
 d Force =-0.6387715E-01[-0.104E+00,-0.234E-01]  d Ewald  =-0.6387893E-01 0.177E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.136232  see above
  kinetic energy EKIN   =         9.815066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.95 K)
  nose potential ES     =       -10.097046
  nose kinetic   EPS    =         0.075813
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342398 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5782
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.38 KBytes
  max/ min on nodes  :        802.50        798.09

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.9685: real time    6.3714


--------------------------------------- Iteration   1540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5273: real time    1.5275
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7030: real time    1.7393

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2769884E-02  (-0.9238797E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631872 magnetization 

  free energy =  -0.461139001583E+03  energy without entropy=  -0.460891229278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0720: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2627: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6090278E-05  (-0.6027067E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673

  free energy =  -0.461139007674E+03  energy without entropy=  -0.460891230993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8855: real time    0.8859
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0015: real time    1.0259

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.8824827E-08  (-0.1333580E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631626 magnetization 

  free energy =  -0.461139007665E+03  energy without entropy=  -0.460891234085E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.26454  -631.19262  -627.17776    -0.23895     3.12046     0.23653
  Hartree     5.01773     5.54660     3.88630    -0.01334     0.65200     0.83732
  E(xc)    -439.58707  -439.61951  -439.61593    -0.02988    -0.01943    -0.04163
  Local      21.21197    20.80152    25.21418    -0.47927    -1.88229    -2.44809
  n-local   377.31749   377.31749   377.31749     0.00000     0.00000     0.00000
  augment    17.16461    17.16461    17.16461     0.00000     0.00000     0.00000
  Kinetic   620.90892   622.99885   621.01394     0.76343     0.30016     1.42924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.85761     5.10545     9.89134     0.00199     2.17090     0.01336
  in kB       3.72328     1.60311     3.10588     0.00062     0.68166     0.00420
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.89 kB
  Total+kin.     5.771       3.652       5.238      -0.098       0.799       0.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13900766 eV

  energy  without entropy=     -460.89123408  energy(sigma->0) =     -461.01512087
 
 d Force = 0.2765855E-02[-0.157E-01, 0.212E-01]  d Energy = 0.2775944E-02-0.101E-04
 d Force =-0.6852918E-01[-0.110E+00,-0.273E-01]  d Ewald  =-0.6853072E-01 0.154E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.139008  see above
  kinetic energy EKIN   =        10.009692
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.00 K)
  nose potential ES     =       -10.285123
  nose kinetic   EPS    =         0.070864
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343575 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5761
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        802.50        798.48

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.9545: real time    6.3373


--------------------------------------- Iteration   1541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5030: real time    1.5034
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6786: real time    1.7181

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.6499621E-03  (-0.9108127E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632701 magnetization 

  free energy =  -0.461139657636E+03  energy without entropy=  -0.460891737375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0844: real time    1.0846
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2707: real time    1.2917

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5189529E-05  (-0.5165699E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5629
  0.5629

  free energy =  -0.461139662825E+03  energy without entropy=  -0.460891745165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1168
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8912: real time    0.8917
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0179: real time    1.0385

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2958222E-07  (-0.1038445E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632405 magnetization 

  free energy =  -0.461139662855E+03  energy without entropy=  -0.460891742334E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.31086  -630.96435  -627.28526    -0.18504     3.09709     0.21773
  Hartree     5.01473     5.61668     3.89203    -0.01099     0.65029     0.81463
  E(xc)    -439.58708  -439.62488  -439.62096    -0.02879    -0.01887    -0.04266
  Local      21.23928    20.57820    25.24351    -0.49034    -1.85399    -2.40187
  n-local   377.33478   377.33478   377.33478     0.00000     0.00000     0.00000
  augment    17.16520    17.16520    17.16520     0.00000     0.00000     0.00000
  Kinetic   620.85703   623.00873   621.09304     0.71420     0.30666     1.46832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.80159     5.20288     9.91085    -0.00096     2.18118     0.05615
  in kB       3.70569     1.63370     3.11200    -0.00030     0.68489     0.01763
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.93 kB
  Total+kin.     5.799       3.734       5.268      -0.098       0.796       0.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13966285 eV

  energy  without entropy=     -460.89174233  energy(sigma->0) =     -461.01570259
 
 d Force = 0.6235760E-03[-0.182E-01, 0.194E-01]  d Energy = 0.6551901E-03-0.316E-04
 d Force =-0.7446056E-01[-0.116E+00,-0.325E-01]  d Ewald  =-0.7446166E-01 0.110E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.139663  see above
  kinetic energy EKIN   =        10.196796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.81 K)
  nose potential ES     =       -10.464468
  nose kinetic   EPS    =         0.062618
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344717 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5644
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        802.34        797.93

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    5.9564: real time    6.3276


--------------------------------------- Iteration   1542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5405: real time    1.5408
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7157: real time    1.7543

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2086752E-02  (-0.9547419E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633547 magnetization 

  free energy =  -0.461137576073E+03  energy without entropy=  -0.460889426677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0718: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7553324E-05  (-0.7498974E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  0.5950

  free energy =  -0.461137583627E+03  energy without entropy=  -0.460889431397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9402: real time    0.9404
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0581: real time    1.0847

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2800653E-07  (-0.1520903E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633314 magnetization 

  free energy =  -0.461137583655E+03  energy without entropy=  -0.460889433186E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.35906  -630.73025  -627.38960    -0.13254     3.07080     0.18954
  Hartree     5.01217     5.68526     3.90285    -0.00992     0.64720     0.78530
  E(xc)    -439.58908  -439.63069  -439.62599    -0.02781    -0.01826    -0.04346
  Local      21.26955    20.35650    25.25606    -0.49928    -1.82143    -2.33385
  n-local   377.35065   377.35065   377.35065     0.00000     0.00000     0.00000
  augment    17.16590    17.16590    17.16590     0.00000     0.00000     0.00000
  Kinetic   620.80404   623.02241   621.17516     0.66509     0.31312     1.50548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.74267     5.30829     9.92353    -0.00446     2.19142     0.10300
  in kB       3.68719     1.66680     3.11598    -0.00140     0.68811     0.03234
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.98 kB
  Total+kin.     5.823       3.818       5.293      -0.097       0.793       0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13758365 eV

  energy  without entropy=     -460.88943319  energy(sigma->0) =     -461.01350842
 
 d Force =-0.2093486E-02[-0.211E-01, 0.169E-01]  d Energy =-0.2079200E-02-0.143E-04
 d Force =-0.8156212E-01[-0.124E+00,-0.389E-01]  d Ewald  =-0.8156311E-01 0.991E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.137584  see above
  kinetic energy EKIN   =        10.370397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.20 K)
  nose potential ES     =       -10.630466
  nose kinetic   EPS    =         0.051900
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345754 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5956
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        802.97        798.05

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    6.0152: real time    6.4327


--------------------------------------- Iteration   1543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5692: real time    1.5695
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7442: real time    1.7832

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5335823E-02  (-0.9432346E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634621 magnetization 

  free energy =  -0.461132247804E+03  energy without entropy=  -0.460883797424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0724: real time    1.0730
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2839

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7936521E-05  (-0.7912678E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.6230

  free energy =  -0.461132255741E+03  energy without entropy=  -0.460883808633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0179: real time    1.0182
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1435: real time    1.1602

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.5920310E-07  (-0.1531882E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634373 magnetization 

  free energy =  -0.461132255800E+03  energy without entropy=  -0.460883805723E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -622.40842  -630.49261  -627.48820    -0.08197     3.04208     0.15177
  Hartree     5.01032     5.75269     3.91954    -0.01004     0.64287     0.74932
  E(xc)    -439.59304  -439.63774  -439.63042    -0.02691    -0.01762    -0.04402
  Local      21.30098    20.13793    25.24961    -0.50598    -1.78493    -2.24438
  n-local   377.36835   377.36835   377.36835     0.00000     0.00000     0.00000
  augment    17.16669    17.16669    17.16669     0.00000     0.00000     0.00000
  Kinetic   620.75262   623.03864   621.25976     0.61628     0.31937     1.54060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.68599     5.42245     9.93383    -0.00862     2.20176     0.15329
  in kB       3.66940     1.70265     3.11922    -0.00271     0.69135     0.04813
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.02 kB
  Total+kin.     5.844       3.902       5.313      -0.096       0.789       0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13225580 eV

  energy  without entropy=     -460.88380572  energy(sigma->0) =     -461.00803076
 
 d Force =-0.5316577E-02[-0.247E-01, 0.140E-01]  d Energy =-0.5327855E-02 0.113E-04
 d Force =-0.8966810E-01[-0.133E+00,-0.464E-01]  d Ewald  =-0.8966915E-01 0.105E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.132256  see above
  kinetic energy EKIN   =        10.524640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.99 K)
  nose potential ES     =       -10.778835
  nose kinetic   EPS    =         0.039811
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346641 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.6333
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        803.55        798.28

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    6.1258: real time    6.5795


--------------------------------------- Iteration   1544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5762: real time    1.5767
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7516: real time    1.7951

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.8955477E-02  (-0.9482426E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0635761 magnetization 

  free energy =  -0.461123300263E+03  energy without entropy=  -0.460874499772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8958479E-05  (-0.8865972E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0635541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5224
  0.5224

  free energy =  -0.461123309222E+03  energy without entropy=  -0.460874507156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1074
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0098: real time    1.0103
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1334: real time    1.1478

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6311893E-08  (-0.2072578E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0635541 magnetization 

  free energy =  -0.461123309228E+03  energy without entropy=  -0.460874508226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.45835  -630.25378  -627.57856    -0.03390     3.01136     0.10443
  Hartree     5.00963     5.81742     3.94235    -0.01141     0.63710     0.70690
  E(xc)    -439.59885  -439.64670  -439.63381    -0.02607    -0.01696    -0.04435
  Local      21.33181    19.92588    25.22278    -0.51024    -1.74448    -2.13410
  n-local   377.39364   377.39364   377.39364     0.00000     0.00000     0.00000
  augment    17.16756    17.16756    17.16756     0.00000     0.00000     0.00000
  Kinetic   620.70456   623.05645   621.34644     0.56829     0.32549     1.57322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.63852     5.54899     9.94892    -0.01334     2.21251     0.20610
  in kB       3.65449     1.74238     3.12395    -0.00419     0.69473     0.06472
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.06 kB
  Total+kin.     5.863       3.987       5.329      -0.094       0.784       0.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12330923 eV

  energy  without entropy=     -460.87450823  energy(sigma->0) =     -460.99890873
 
 d Force =-0.8962958E-02[-0.285E-01, 0.106E-01]  d Energy =-0.8946571E-02-0.164E-04
 d Force =-0.9854608E-01[-0.142E+00,-0.548E-01]  d Ewald  =-0.9854643E-01 0.347E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2156


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.123309  see above
  kinetic energy EKIN   =        10.654072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.02 K)
  nose potential ES     =       -10.905772
  nose kinetic   EPS    =         0.027609
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347400 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.6357
    FEWALD:  cpu time    0.0239: real time    0.0246

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        804.26        797.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    6.1283: real time    6.5771


--------------------------------------- Iteration   1545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5860: real time    1.5862
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8011

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1283950E-01  (-0.9654803E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636999 magnetization 

  free energy =  -0.461110469718E+03  energy without entropy=  -0.460861283767E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0742: real time    1.0744
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2872

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1039958E-04  (-0.1039626E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  0.6634

  free energy =  -0.461110480118E+03  energy without entropy=  -0.460861294820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9780: real time    0.9782
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1027: real time    1.1194

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1144031E-06  (-0.1839660E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636801 magnetization 

  free energy =  -0.461110480232E+03  energy without entropy=  -0.460861293529E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.50839  -630.01611  -627.65828     0.01108     2.97906     0.04766
  Hartree     5.01020     5.88033     3.97172    -0.01398     0.62995     0.65839
  E(xc)    -439.60651  -439.65769  -439.63609    -0.02522    -0.01626    -0.04449
  Local      21.36042    19.72125    25.17438    -0.51194    -1.70026    -2.00423
  n-local   377.41503   377.41503   377.41503     0.00000     0.00000     0.00000
  augment    17.16852    17.16852    17.16852     0.00000     0.00000     0.00000
  Kinetic   620.66266   623.07481   621.43386     0.52119     0.33129     1.60327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.59043     5.67466     9.95765    -0.01887     2.22378     0.26060
  in kB       3.63939     1.78184     3.12670    -0.00592     0.69826     0.08183
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.09 kB
  Total+kin.     5.875       4.066       5.337      -0.091       0.779       0.283


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11048023 eV

  energy  without entropy=     -460.86129353  energy(sigma->0) =     -460.98588688
 
 d Force =-0.1288333E-01[-0.326E-01, 0.684E-02]  d Energy =-0.1282900E-01-0.543E-04
 d Force =-0.1079021E+00[-0.152E+00,-0.638E-01]  d Ewald  =-0.1079021E+00 0.357E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.110480  see above
  kinetic energy EKIN   =        10.753989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.12 K)
  nose potential ES     =       -11.008083
  nose kinetic   EPS    =         0.016560
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348014 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.6588
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        804.26        796.91

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.1126: real time    6.5985


--------------------------------------- Iteration   1546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1250
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5148: real time    1.5153
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6904: real time    1.7353

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1690443E-01  (-0.9594093E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638347 magnetization 

  free energy =  -0.461093575690E+03  energy without entropy=  -0.460843988472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1217
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0830: real time    1.0834
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2786: real time    1.3005

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7769174E-05  (-0.7702935E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5882
  0.5882

  free energy =  -0.461093583459E+03  energy without entropy=  -0.460843994321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0531: real time    1.0533
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1809: real time    1.1960

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1726357E-07  (-0.1846869E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0638245 magnetization 

  free energy =  -0.461093583476E+03  energy without entropy=  -0.460843994715E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.55823  -629.78196  -627.72519     0.05240     2.94553    -0.01820
  Hartree     5.01250     5.93971     4.00769    -0.01780     0.62147     0.60420
  E(xc)    -439.61603  -439.67017  -439.63777    -0.02431    -0.01555    -0.04446
  Local      21.38521    19.52754    25.10383    -0.51086    -1.65263    -1.85613
  n-local   377.44137   377.44137   377.44137     0.00000     0.00000     0.00000
  augment    17.16965    17.16965    17.16965     0.00000     0.00000     0.00000
  Kinetic   620.62878   623.09286   621.52150     0.47534     0.33681     1.63038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.55176     5.80752     9.96960    -0.02522     2.23562     0.31579
  in kB       3.62725     1.82356     3.13045    -0.00792     0.70198     0.09916
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.12 kB
  Total+kin.     5.883       4.142       5.339      -0.088       0.773       0.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09358348 eV

  energy  without entropy=     -460.84399472  energy(sigma->0) =     -460.96878910
 
 d Force =-0.1693252E-01[-0.367E-01, 0.287E-02]  d Energy =-0.1689676E-01-0.358E-04
 d Force =-0.1174034E+00[-0.162E+00,-0.730E-01]  d Ewald  =-0.1174029E+00-0.502E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2202


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.093583  see above
  kinetic energy EKIN   =        10.820702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.19 K)
  nose potential ES     =       -11.083307
  nose kinetic   EPS    =         0.007784
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348404 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6649
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        804.34        796.29

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.1451: real time    6.6431


--------------------------------------- Iteration   1547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1264
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5637: real time    1.5643
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.7402: real time    1.7877

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2088149E-01  (-0.1056642E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0639957 magnetization 

  free energy =  -0.461072701971E+03  energy without entropy=  -0.460822711086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0614: real time    1.0616
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2734

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8018626E-05  (-0.8029585E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0639844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7355
  0.7355

  free energy =  -0.461072709990E+03  energy without entropy=  -0.460822719473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1178
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9349: real time    0.9352
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0667: real time    1.0818

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.8233610E-07  (-0.1496048E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0639844 magnetization 

  free energy =  -0.461072710072E+03  energy without entropy=  -0.460822718790E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -622.60773  -629.55361  -627.77736     0.08949     2.91105    -0.09265
  Hartree     5.01622     5.99644     4.05081    -0.02272     0.61178     0.54486
  E(xc)    -439.62728  -439.68318  -439.63978    -0.02329    -0.01485    -0.04428
  Local      21.40532    19.34543    25.01046    -0.50700    -1.60184    -1.69174
  n-local   377.47031   377.47031   377.47031     0.00000     0.00000     0.00000
  augment    17.17093    17.17093    17.17093     0.00000     0.00000     0.00000
  Kinetic   620.60569   623.10953   621.60750     0.43074     0.34175     1.65466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.52196     5.94436     9.98137    -0.03278     2.24788     0.37085
  in kB       3.61789     1.86652     3.13415    -0.01029     0.70583     0.11645
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.14 kB
  Total+kin.     5.886       4.212       5.335      -0.085       0.767       0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07271007 eV

  energy  without entropy=     -460.82271879  energy(sigma->0) =     -460.94771443
 
 d Force =-0.2090942E-01[-0.408E-01,-0.107E-02]  d Energy =-0.2087340E-01-0.360E-04
 d Force =-0.1266777E+00[-0.171E+00,-0.822E-01]  d Ewald  =-0.1266767E+00-0.100E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.072710  see above
  kinetic energy EKIN   =        10.851814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.16 K)
  nose potential ES     =       -11.129798
  nose kinetic   EPS    =         0.002118
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348577 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.6514
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.95        795.98

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time    6.0455: real time    6.5218


--------------------------------------- Iteration   1548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5124: real time    1.5128
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6881: real time    1.7283

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.2461269E-01  (-0.1143799E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641630 magnetization 

  free energy =  -0.461048097299E+03  energy without entropy=  -0.460797719646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1183
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0478: real time    1.0480
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2598

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4964577E-05  (-0.4858052E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5602
  0.5602

  free energy =  -0.461048102264E+03  energy without entropy=  -0.460797725946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1138
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9173: real time    0.9175
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0346: real time    1.0595

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1011931E-06  (-0.1430173E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641596 magnetization 

  free energy =  -0.461048102163E+03  energy without entropy=  -0.460797724655E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2937: real time    0.2941
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.65694  -629.33322  -627.81321     0.12185     2.87582    -0.17499
  Hartree     5.02232     6.04815     4.10052    -0.02863     0.60082     0.48089
  E(xc)    -439.63979  -439.69558  -439.64321    -0.02224    -0.01416    -0.04397
  Local      21.41897    19.17889    24.89501    -0.50035    -1.54817    -1.51304
  n-local   377.50222   377.50222   377.50222     0.00000     0.00000     0.00000
  augment    17.17237    17.17237    17.17237     0.00000     0.00000     0.00000
  Kinetic   620.59488   623.12358   621.69079     0.38762     0.34634     1.67594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.50253     6.08491     9.99300    -0.04176     2.26064     0.42483
  in kB       3.61179     1.91066     3.13780    -0.01311     0.70984     0.13340
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.16 kB
  Total+kin.     5.883       4.275       5.324      -0.081       0.760       0.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04810216 eV

  energy  without entropy=     -460.79772466  energy(sigma->0) =     -460.92291341
 
 d Force =-0.2462012E-01[-0.444E-01,-0.485E-02]  d Energy =-0.2460791E-01-0.122E-04
 d Force =-0.1353438E+00[-0.180E+00,-0.909E-01]  d Ewald  =-0.1353425E+00-0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2404


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.048102  see above
  kinetic energy EKIN   =        10.846379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.99 K)
  nose potential ES     =       -11.146790
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348502 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3730: real time    0.6463
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6398.52 KBytes
  max/ min on nodes  :        803.48        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9455: real time    6.4433


--------------------------------------- Iteration   1549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5282: real time    1.5285
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7030: real time    1.7443

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2790227E-01  (-0.1100336E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0643493 magnetization 

  free energy =  -0.461020199992E+03  energy without entropy=  -0.460769465624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0686: real time    1.0688
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5615556E-05  (-0.5586181E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0643480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524

  free energy =  -0.461020205608E+03  energy without entropy=  -0.460769471003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1190: real time    0.1507
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8682: real time    0.8686
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0153: real time    1.0472

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1499302E-08  (-0.1184295E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0643480 magnetization 

  free energy =  -0.461020205609E+03  energy without entropy=  -0.460769470997E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3329: real time    0.3334
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.70606  -629.12276  -627.83152     0.14899     2.83994    -0.26440
  Hartree     5.02987     6.09634     4.15722    -0.03542     0.58866     0.41289
  E(xc)    -439.65293  -439.70653  -439.64887    -0.02125    -0.01345    -0.04358
  Local      21.42634    19.02773    24.75772    -0.49085    -1.49186    -1.32242
  n-local   377.53730   377.53730   377.53730     0.00000     0.00000     0.00000
  augment    17.17394    17.17394    17.17394     0.00000     0.00000     0.00000
  Kinetic   620.59841   623.13426   621.76930     0.34593     0.35036     1.69457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.49539     6.22880    10.00360    -0.05258     2.27365     0.47706
  in kB       3.60955     1.95584     3.14112    -0.01651     0.71393     0.14980
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.17 kB
  Total+kin.     5.876       4.331       5.306      -0.078       0.753       0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02020561 eV

  energy  without entropy=     -460.76947100  energy(sigma->0) =     -460.89483830
 
 d Force =-0.2788053E-01[-0.475E-01,-0.822E-02]  d Energy =-0.2789655E-01 0.160E-04
 d Force =-0.1430234E+00[-0.187E+00,-0.988E-01]  d Ewald  =-0.1430218E+00-0.163E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.020206  see above
  kinetic energy EKIN   =        10.804960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.70 K)
  nose potential ES     =       -11.134415
  nose kinetic   EPS    =         0.001481
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348180 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.6242
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        803.87        796.64

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9961: real time    6.4460


--------------------------------------- Iteration   1550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1244
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5439: real time    1.5443
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7193: real time    1.7637

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3046090E-01  (-0.1094076E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645342 magnetization 

  free energy =  -0.460989744709E+03  energy without entropy=  -0.460738693041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7232285E-05  (-0.7160896E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5777
  0.5777

  free energy =  -0.460989751941E+03  energy without entropy=  -0.460738702583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1164
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9320: real time    0.9321
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0503: real time    1.0761

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.4206959E-07  (-0.1786422E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645358 magnetization 

  free energy =  -0.460989751899E+03  energy without entropy=  -0.460738700628E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.75550  -628.92398  -627.83152     0.17052     2.80346    -0.35988
  Hartree     5.03950     6.13896     4.22024    -0.04298     0.57535     0.34164
  E(xc)    -439.66596  -439.71572  -439.65707    -0.02035    -0.01270    -0.04312
  Local      21.42644    18.89550    24.59987    -0.47851    -1.43338    -1.12244
  n-local   377.57542   377.57542   377.57542     0.00000     0.00000     0.00000
  augment    17.17551    17.17551    17.17551     0.00000     0.00000     0.00000
  Kinetic   620.61653   623.14043   621.84211     0.30574     0.35401     1.71042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.50044     6.37463    10.01307    -0.06558     2.28674     0.52662
  in kB       3.61113     2.00163     3.14410    -0.02059     0.71804     0.16536
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.18 kB
  Total+kin.     5.865       4.379       5.282      -0.075       0.746       0.342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98975190 eV

  energy  without entropy=     -460.73870063  energy(sigma->0) =     -460.86422626
 
 d Force =-0.3049089E-01[-0.499E-01,-0.111E-01]  d Energy =-0.3045371E-01-0.372E-04
 d Force =-0.1493496E+00[-0.193E+00,-0.105E+00]  d Ewald  =-0.1493474E+00-0.219E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.989752  see above
  kinetic energy EKIN   =        10.729623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.36 K)
  nose potential ES     =       -11.093697
  nose kinetic   EPS    =         0.006120
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347706 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.6115
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.79        797.07

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0248: real time    6.4699


--------------------------------------- Iteration   1551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5687: real time    1.5689
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7434: real time    1.7852

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3234465E-01  (-0.1102635E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0647131 magnetization 

  free energy =  -0.460957407295E+03  energy without entropy=  -0.460706090047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1163
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0750: real time    1.0753
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.2869

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6293890E-05  (-0.6281844E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0647248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980

  free energy =  -0.460957413589E+03  energy without entropy=  -0.460706094327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9753: real time    0.9757
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1007: real time    1.1209

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1428680E-07  (-0.1197453E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0647248 magnetization 

  free energy =  -0.460957413603E+03  energy without entropy=  -0.460706095766E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.80577  -628.73840  -627.81281     0.18611     2.76630    -0.46034
  Hartree     5.05031     6.17727     4.28962    -0.05120     0.56121     0.26778
  E(xc)    -439.67833  -439.72344  -439.66742    -0.01947    -0.01191    -0.04258
  Local      21.41997    18.78211    24.42233    -0.46342    -1.37329    -0.91571
  n-local   377.61292   377.61292   377.61292     0.00000     0.00000     0.00000
  augment    17.17710    17.17710    17.17710     0.00000     0.00000     0.00000
  Kinetic   620.65024   623.14191   621.90729     0.26698     0.35700     1.72395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.51493     6.51796    10.01753    -0.08100     2.29930     0.57310
  in kB       3.61568     2.04664     3.14550    -0.02543     0.72198     0.17995
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.17 kB
  Total+kin.     5.850       4.419       5.252      -0.072       0.738       0.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95741360 eV

  energy  without entropy=     -460.70609577  energy(sigma->0) =     -460.83175468
 
 d Force =-0.3236512E-01[-0.516E-01,-0.131E-01]  d Energy =-0.3233830E-01-0.268E-04
 d Force =-0.1540084E+00[-0.197E+00,-0.111E+00]  d Ewald  =-0.1540057E+00-0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.957414  see above
  kinetic energy EKIN   =        10.623702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.07 K)
  nose potential ES     =       -11.026491
  nose kinetic   EPS    =         0.013162
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347041 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3781: real time    0.6211
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        803.71        796.17

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0949: real time    6.5321


--------------------------------------- Iteration   1552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1290
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.4747: real time    1.4749
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6506: real time    1.7006

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3346400E-01  (-0.1117919E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0649050 magnetization 

  free energy =  -0.460923949584E+03  energy without entropy=  -0.460672420858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0723: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4636586E-05  (-0.4573179E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0649241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5641
  0.5641

  free energy =  -0.460923954221E+03  energy without entropy=  -0.460672427209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1147: real time    0.1308
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8227: real time    0.8228
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9655: real time    0.9814

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.4628691E-07  (-0.1124553E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0649241 magnetization 

  free energy =  -0.460923954175E+03  energy without entropy=  -0.460672425249E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.85752  -628.56727  -627.77544     0.19550     2.72833    -0.56460
  Hartree     5.06283     6.20929     4.36442    -0.05991     0.54628     0.19195
  E(xc)    -439.68960  -439.73033  -439.67908    -0.01850    -0.01111    -0.04192
  Local      21.40671    18.69070    24.22693    -0.44574    -1.31209    -0.70475
  n-local   377.64380   377.64380   377.64380     0.00000     0.00000     0.00000
  augment    17.17873    17.17873    17.17873     0.00000     0.00000     0.00000
  Kinetic   620.69902   623.13786   621.96454     0.22964     0.35961     1.73520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.53248     6.65127    10.01240    -0.09902     2.31102     0.61589
  in kB       3.62119     2.08850     3.14389    -0.03109     0.72566     0.19339
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.16 kB
  Total+kin.     5.828       4.448       5.214      -0.070       0.730       0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92395417 eV

  energy  without entropy=     -460.67242525  energy(sigma->0) =     -460.79818971
 
 d Force =-0.3349547E-01[-0.525E-01,-0.145E-01]  d Energy =-0.3345943E-01-0.360E-04
 d Force =-0.1567605E+00[-0.200E+00,-0.114E+00]  d Ewald  =-0.1567576E+00-0.287E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.923954  see above
  kinetic energy EKIN   =        10.491537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.97 K)
  nose potential ES     =       -10.935410
  nose kinetic   EPS    =         0.021597
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346230 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.6223
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        804.14        796.84

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.8600: real time    6.2939


--------------------------------------- Iteration   1553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1213
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5417: real time    1.5419
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7173: real time    1.7585

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3368593E-01  (-0.1121693E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0651137 magnetization 

  free energy =  -0.460890268291E+03  energy without entropy=  -0.460638589166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0858: real time    1.0860
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2651: real time    1.2979

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7867679E-05  (-0.7864171E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0651318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.460890276158E+03  energy without entropy=  -0.460638596013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1170
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9641: real time    0.9643
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0940: real time    1.1108

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5764332E-07  (-0.1498869E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0651318 magnetization 

  free energy =  -0.460890276216E+03  energy without entropy=  -0.460638597347E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.91145  -628.41154  -627.71981     0.19855     2.68936    -0.67142
  Hartree     5.07610     6.23615     4.44458    -0.06894     0.53073     0.11498
  E(xc)    -439.69955  -439.73713  -439.69098    -0.01741    -0.01031    -0.04116
  Local      21.38804    18.62088    24.01492    -0.42567    -1.25020    -0.49242
  n-local   377.68508   377.68508   377.68508     0.00000     0.00000     0.00000
  augment    17.18041    17.18041    17.18041     0.00000     0.00000     0.00000
  Kinetic   620.76289   623.12812   622.01227     0.19367     0.36156     1.74470
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.57003     6.79047    10.01497    -0.11980     2.32113     0.65467
  in kB       3.63298     2.13221     3.14470    -0.03762     0.72883     0.20557
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.15 kB
  Total+kin.     5.807       4.473       5.177      -0.069       0.722       0.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89027622 eV

  energy  without entropy=     -460.63859735  energy(sigma->0) =     -460.76443678
 
 d Force =-0.3368940E-01[-0.523E-01,-0.150E-01]  d Energy =-0.3367796E-01-0.114E-04
 d Force =-0.1574269E+00[-0.200E+00,-0.115E+00]  d Ewald  =-0.1574236E+00-0.332E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.890276  see above
  kinetic energy EKIN   =        10.338410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.21 K)
  nose potential ES     =       -10.823712
  nose kinetic   EPS    =         0.030307
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345272 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3759: real time    0.5710
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        804.10        795.82

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0636: real time    6.4671


--------------------------------------- Iteration   1554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1237
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5922: real time    1.5925
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7681: real time    1.8111

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3280350E-01  (-0.1084875E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0653155 magnetization 

  free energy =  -0.460857472654E+03  energy without entropy=  -0.460605702891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0795: real time    1.0799
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2712: real time    1.2902

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8315229E-05  (-0.8292736E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0653261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099

  free energy =  -0.460857480969E+03  energy without entropy=  -0.460605714825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9337: real time    0.9340
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0587: real time    1.0739

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.2844808E-07  (-0.1691562E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0653261 magnetization 

  free energy =  -0.460857480997E+03  energy without entropy=  -0.460605712662E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2906: real time    0.2908
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.96832  -628.27187  -627.64672     0.19517     2.64913    -0.77956
  Hartree     5.09064     6.25630     4.52891    -0.07810     0.51457     0.03755
  E(xc)    -439.70787  -439.74427  -439.70216    -0.01623    -0.00954    -0.04034
  Local      21.36415    18.57473    23.78874    -0.40343    -1.18798    -0.28125
  n-local   377.71776   377.71776   377.71776     0.00000     0.00000     0.00000
  augment    17.18194    17.18194    17.18194     0.00000     0.00000     0.00000
  Kinetic   620.83985   623.11207   622.05042     0.15892     0.36309     1.75234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.60665     6.91517    10.00739    -0.14367     2.32926     0.68874
  in kB       3.64448     2.17136     3.14231    -0.04511     0.73139     0.21626
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.13 kB
  Total+kin.     5.781       4.488       5.134      -0.069       0.713       0.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85748100 eV

  energy  without entropy=     -460.60571266  energy(sigma->0) =     -460.73159683
 
 d Force =-0.3282071E-01[-0.511E-01,-0.145E-01]  d Energy =-0.3279522E-01-0.255E-04
 d Force =-0.1558951E+00[-0.197E+00,-0.115E+00]  d Ewald  =-0.1558917E+00-0.340E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.857481  see above
  kinetic energy EKIN   =        10.170206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.98 K)
  nose potential ES     =       -10.695175
  nose kinetic   EPS    =         0.038207
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344242 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5583
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        803.95        795.31

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0818: real time    6.4394


--------------------------------------- Iteration   1555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.6059: real time    1.6063
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7803: real time    1.8221

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3106571E-01  (-0.1039996E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0654891 magnetization 

  free energy =  -0.460826415254E+03  energy without entropy=  -0.460574618257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0852: real time    1.0853
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2736: real time    1.2923

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6770404E-05  (-0.6753799E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0655073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792

  free energy =  -0.460826422024E+03  energy without entropy=  -0.460574624272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1163
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9308: real time    0.9310
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0589: real time    1.0761

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3677405E-07  (-0.1211246E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0655073 magnetization 

  free energy =  -0.460826422061E+03  energy without entropy=  -0.460574625777E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.02890  -628.14863  -627.55723     0.18540     2.60734    -0.88781
  Hartree     5.10512     6.27065     4.61725    -0.08716     0.49802    -0.03965
  E(xc)    -439.71434  -439.75181  -439.71197    -0.01502    -0.00880    -0.03952
  Local      21.33708    18.55154    23.55013    -0.37936    -1.12584    -0.07374
  n-local   377.74920   377.74920   377.74920     0.00000     0.00000     0.00000
  augment    17.18336    17.18336    17.18336     0.00000     0.00000     0.00000
  Kinetic   620.92925   623.08989   622.07766     0.12529     0.36387     1.75863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.64929     7.03271     9.99691    -0.17085     2.33459     0.71791
  in kB       3.65787     2.20827     3.13902    -0.05365     0.73306     0.22542
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.11 kB
  Total+kin.     5.753       4.497       5.091      -0.071       0.703       0.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82642206 eV

  energy  without entropy=     -460.57462578  energy(sigma->0) =     -460.70052392
 
 d Force =-0.3106928E-01[-0.491E-01,-0.130E-01]  d Energy =-0.3105894E-01-0.103E-04
 d Force =-0.1521472E+00[-0.193E+00,-0.112E+00]  d Ewald  =-0.1521433E+00-0.393E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.826422  see above
  kinetic energy EKIN   =         9.992843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.47 K)
  nose potential ES     =       -10.553947
  nose kinetic   EPS    =         0.044380
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343146 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5660
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        803.52        796.21

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1008: real time    6.4752


--------------------------------------- Iteration   1556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5651: real time    1.5655
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7394: real time    1.7775

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2848083E-01  (-0.9908170E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0656563 magnetization 

  free energy =  -0.460797941199E+03  energy without entropy=  -0.460546173146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0724: real time    1.0728
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2594: real time    1.2759

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6322040E-05  (-0.6278852E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0656824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216

  free energy =  -0.460797947521E+03  energy without entropy=  -0.460546184155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9117: real time    0.9120
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0263: real time    1.0541

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.2091292E-07  (-0.1268277E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0656824 magnetization 

  free energy =  -0.460797947542E+03  energy without entropy=  -0.460546181840E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.09390  -628.04195  -627.45269     0.16934     2.56370    -0.99499
  Hartree     5.12011     6.27798     4.70842    -0.09603     0.48133    -0.11618
  E(xc)    -439.71907  -439.75936  -439.72030    -0.01380    -0.00810    -0.03875
  Local      21.30720    18.55248    23.30188    -0.35367    -1.06442     0.12824
  n-local   377.77611   377.77611   377.77611     0.00000     0.00000     0.00000
  augment    17.18475    17.18475    17.18475     0.00000     0.00000     0.00000
  Kinetic   621.02892   623.06170   622.09427     0.09257     0.36414     1.76351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.69263     7.14022     9.98095    -0.20158     2.33664     0.74182
  in kB       3.67148     2.24202     3.13401    -0.06330     0.73370     0.23293
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.09 kB
  Total+kin.     5.724       4.499       5.047      -0.073       0.693       0.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79794754 eV

  energy  without entropy=     -460.54618184  energy(sigma->0) =     -460.67206469
 
 d Force =-0.2843579E-01[-0.461E-01,-0.108E-01]  d Energy =-0.2847452E-01 0.387E-04
 d Force =-0.1462374E+00[-0.186E+00,-0.106E+00]  d Ewald  =-0.1462330E+00-0.445E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.797948  see above
  kinetic energy EKIN   =         9.812204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.86 K)
  nose potential ES     =       -10.404402
  nose kinetic   EPS    =         0.048163
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341983 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5478
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        804.10        796.41

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0164: real time    6.3627


--------------------------------------- Iteration   1557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6131: real time    1.6134
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7877: real time    1.8282

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2485049E-01  (-0.9724771E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0658117 magnetization 

  free energy =  -0.460773097035E+03  energy without entropy=  -0.460521416921E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0724: real time    1.0730
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2767

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8046707E-05  (-0.8059592E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0658268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748

  free energy =  -0.460773105082E+03  energy without entropy=  -0.460521425136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1146
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0614: real time    1.0616
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1848: real time    1.2062

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6037908E-07  (-0.1484652E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0658268 magnetization 

  free energy =  -0.460773105142E+03  energy without entropy=  -0.460521426067E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.16398  -627.95168  -627.33460     0.14718     2.51789    -1.10002
  Hartree     5.13425     6.27935     4.80211    -0.10458     0.46468    -0.19143
  E(xc)    -439.72272  -439.76625  -439.72736    -0.01258    -0.00740    -0.03809
  Local      21.27680    18.57599    23.04615    -0.32661    -1.00413     0.32266
  n-local   377.79929   377.79929   377.79929     0.00000     0.00000     0.00000
  augment    17.18590    17.18590    17.18590     0.00000     0.00000     0.00000
  Kinetic   621.13745   623.02790   622.09874     0.06064     0.36356     1.76721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.73549     7.23900     9.95872    -0.23595     2.33460     0.76033
  in kB       3.68494     2.27304     3.12703    -0.07409     0.73306     0.23874
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.06 kB
  Total+kin.     5.693       4.498       5.003      -0.078       0.682       0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77310514 eV

  energy  without entropy=     -460.52142607  energy(sigma->0) =     -460.64726560
 
 d Force =-0.2488079E-01[-0.422E-01,-0.756E-02]  d Energy =-0.2484240E-01-0.384E-04
 d Force =-0.1382838E+00[-0.177E+00,-0.993E-01]  d Ewald  =-0.1382794E+00-0.443E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.773105  see above
  kinetic energy EKIN   =         9.633976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.32 K)
  nose potential ES     =       -10.250998
  nose kinetic   EPS    =         0.049214
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340914 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5719
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        803.28        795.39

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.2272: real time    6.6002


--------------------------------------- Iteration   1558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1200
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5996: real time    1.6001
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7743: real time    1.8140

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2063897E-01  (-0.9479512E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0659260 magnetization 

  free energy =  -0.460752466109E+03  energy without entropy=  -0.460500923371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0849: real time    1.0851
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2680: real time    1.2909

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7949536E-05  (-0.7909336E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0659508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.460752474058E+03  energy without entropy=  -0.460500934151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.2574
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8610: real time    0.8613
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.1474

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2273964E-07  (-0.1447984E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0659508 magnetization 

  free energy =  -0.460752474081E+03  energy without entropy=  -0.460500932358E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2077: real time    0.2077
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2927: real time    0.2929
    FORHAR:  cpu time    0.2263: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.23972  -627.87747  -627.20460     0.11917     2.46963    -1.20189
  Hartree     5.14811     6.27386     4.89741    -0.11261     0.44814    -0.26492
  E(xc)    -439.72624  -439.77168  -439.73354    -0.01137    -0.00672    -0.03754
  Local      21.24648    18.62238    22.78539    -0.29857    -0.94544     0.50800
  n-local   377.80757   377.80757   377.80757     0.00000     0.00000     0.00000
  augment    17.18689    17.18689    17.18689     0.00000     0.00000     0.00000
  Kinetic   621.25225   622.98887   622.09211     0.02931     0.36247     1.76952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.76385     7.31893     9.91974    -0.27407     2.32809     0.77316
  in kB       3.69384     2.29814     3.11479    -0.08606     0.73102     0.24277
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.03 kB
  Total+kin.     5.659       4.490       4.957      -0.083       0.671       0.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75247408 eV

  energy  without entropy=     -460.50093236  energy(sigma->0) =     -460.62670322
 
 d Force =-0.2061972E-01[-0.377E-01,-0.356E-02]  d Energy =-0.2063106E-01 0.113E-04
 d Force =-0.1284728E+00[-0.167E+00,-0.902E-01]  d Ewald  =-0.1284682E+00-0.460E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2241


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.752474  see above
  kinetic energy EKIN   =         9.463248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.02 K)
  nose potential ES     =       -10.098132
  nose kinetic   EPS    =         0.047518
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339840 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5358
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.55        795.62

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.1404: real time    6.6142


--------------------------------------- Iteration   1559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5750: real time    1.5751
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7494: real time    1.7874

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1573229E-01  (-0.9767274E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0660258 magnetization 

  free energy =  -0.460736741767E+03  energy without entropy=  -0.460485385718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0621: real time    1.0623
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2379: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1024418E-04  (-0.1023536E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0660491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6691
  0.6691

  free energy =  -0.460736752012E+03  energy without entropy=  -0.460485395563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9059: real time    0.9063
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0340: real time    1.0517

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8526968E-07  (-0.1639500E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0660491 magnetization 

  free energy =  -0.460736752097E+03  energy without entropy=  -0.460485397130E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.32156  -627.81881  -627.06440     0.08566     2.41865    -1.29972
  Hartree     5.16043     6.26253     4.99384    -0.11994     0.43188    -0.33622
  E(xc)    -439.73071  -439.77508  -439.73914    -0.01021    -0.00605    -0.03710
  Local      21.21846    18.68987    22.52184    -0.26990    -0.88872     0.68277
  n-local   377.81616   377.81616   377.81616     0.00000     0.00000     0.00000
  augment    17.18768    17.18768    17.18768     0.00000     0.00000     0.00000
  Kinetic   621.37201   622.94506   622.07347    -0.00146     0.36056     1.77072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.79098     7.39592     9.87795    -0.31584     2.31631     0.78045
  in kB       3.70236     2.32232     3.10167    -0.09917     0.72732     0.24506
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.01 kB
  Total+kin.     5.625       4.482       4.914      -0.091       0.658       0.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73675210 eV

  energy  without entropy=     -460.48539713  energy(sigma->0) =     -460.61107461
 
 d Force =-0.1573952E-01[-0.325E-01, 0.104E-02]  d Energy =-0.1572198E-01-0.175E-04
 d Force =-0.1170378E+00[-0.155E+00,-0.794E-01]  d Ewald  =-0.1170326E+00-0.522E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2285


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.736752  see above
  kinetic energy EKIN   =         9.304535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.09 K)
  nose potential ES     =        -9.950018
  nose kinetic   EPS    =         0.043367
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338868 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5337
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        803.98        795.98

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0145: real time    6.3985


--------------------------------------- Iteration   1560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1234
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5932: real time    1.5934
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7688: real time    1.8113

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1031215E-01  (-0.9128939E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0661005 magnetization 

  free energy =  -0.460726439860E+03  energy without entropy=  -0.460475315686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0621: real time    1.0623
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2560: real time    1.2740

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9269042E-05  (-0.9235759E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0661177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115

  free energy =  -0.460726449129E+03  energy without entropy=  -0.460475327702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9524: real time    0.9526
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0753: real time    1.0924

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5276343E-07  (-0.1637222E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0661177 magnetization 

  free energy =  -0.460726449182E+03  energy without entropy=  -0.460475326572E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.40983  -627.77497  -626.91573     0.04704     2.36469    -1.39273
  Hartree     5.17181     6.24460     5.09049    -0.12641     0.41602    -0.40508
  E(xc)    -439.73664  -439.77623  -439.74431    -0.00907    -0.00548    -0.03675
  Local      21.19318    18.77832    22.25785    -0.24099    -0.83446     0.84612
  n-local   377.81684   377.81684   377.81684     0.00000     0.00000     0.00000
  augment    17.18822    17.18822    17.18822     0.00000     0.00000     0.00000
  Kinetic   621.49389   622.89672   622.04412    -0.03186     0.35815     1.77045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.80597     7.46200     9.82598    -0.36129     2.29893     0.78201
  in kB       3.70707     2.34306     3.08535    -0.11344     0.72186     0.24555
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.98 kB
  Total+kin.     5.589       4.472       4.873      -0.100       0.644       0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72644918 eV

  energy  without entropy=     -460.47532657  energy(sigma->0) =     -460.60088788
 
 d Force =-0.1032558E-01[-0.269E-01, 0.622E-02]  d Energy =-0.1030291E-01-0.227E-04
 d Force =-0.1042360E+00[-0.141E+00,-0.672E-01]  d Ewald  =-0.1042311E+00-0.487E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1946


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.726449  see above
  kinetic energy EKIN   =         9.161727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.65 K)
  nose potential ES     =        -9.810570
  nose kinetic   EPS    =         0.037296
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337997 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5414
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        803.83        796.84

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0866: real time    6.4237


--------------------------------------- Iteration   1561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5275: real time    1.5279
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7036: real time    1.7370

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.4571551E-02  (-0.7832799E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0661412 magnetization 

  free energy =  -0.460721877578E+03  energy without entropy=  -0.460471031746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1101
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2594: real time    1.2760

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6643648E-05  (-0.6619999E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0661573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697

  free energy =  -0.460721884222E+03  energy without entropy=  -0.460471037582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8685: real time    0.8687
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9899: real time    1.0111

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3991181E-07  (-0.1272233E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0661573 magnetization 

  free energy =  -0.460721884262E+03  energy without entropy=  -0.460471038857E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -623.50471  -627.74513  -626.76033     0.00376     2.30757    -1.48027
  Hartree     5.18122     6.22112     5.18687    -0.13193     0.40078    -0.47118
  E(xc)    -439.74383  -439.77525  -439.74891    -0.00793    -0.00501    -0.03649
  Local      21.17233    18.88561    21.99555    -0.21216    -0.78308     0.99726
  n-local   377.81809   377.81809   377.81809     0.00000     0.00000     0.00000
  augment    17.18853    17.18853    17.18853     0.00000     0.00000     0.00000
  Kinetic   621.61684   622.84465   622.00353    -0.06183     0.35492     1.76873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.81697     7.52612     9.77183    -0.41009     2.27518     0.77805
  in kB       3.71052     2.36320     3.06835    -0.12877     0.71440     0.24431
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.95 kB
  Total+kin.     5.556       4.464       4.836      -0.111       0.628       0.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72188426 eV

  energy  without entropy=     -460.47103886  energy(sigma->0) =     -460.59646156
 
 d Force =-0.4559483E-02[-0.210E-01, 0.118E-01]  d Energy =-0.4564920E-02 0.544E-05
 d Force =-0.9036310E-01[-0.127E+00,-0.539E-01]  d Ewald  =-0.9035793E-01-0.517E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.721884  see above
  kinetic energy EKIN   =         9.037973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.81 K)
  nose potential ES     =        -9.683316
  nose kinetic   EPS    =         0.030012
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337215 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5934
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        804.61        796.33

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.9419: real time    6.3449


--------------------------------------- Iteration   1562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1463
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5847: real time    1.5849
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.8266

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1389843E-02  (-0.8814644E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0661531 magnetization 

  free energy =  -0.460723274065E+03  energy without entropy=  -0.460472746088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0482: real time    1.0484
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2365: real time    1.2538

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1177672E-04  (-0.1174812E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0661663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6814
  0.6814

  free energy =  -0.460723285842E+03  energy without entropy=  -0.460472761080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9405: real time    0.9407
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0647: real time    1.0794

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9042787E-07  (-0.1834232E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0661663 magnetization 

  free energy =  -0.460723285933E+03  energy without entropy=  -0.460472759342E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3343: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.60624  -627.72831  -626.59988    -0.04369     2.24711    -1.56183
  Hartree     5.18919     6.19170     5.28257    -0.13643     0.38629    -0.53444
  E(xc)    -439.75126  -439.77240  -439.75262    -0.00677    -0.00463    -0.03633
  Local      21.15602    19.01111    21.73652    -0.18377    -0.73503     1.13588
  n-local   377.80181   377.80181   377.80181     0.00000     0.00000     0.00000
  augment    17.18860    17.18860    17.18860     0.00000     0.00000     0.00000
  Kinetic   621.73857   622.78904   621.95307    -0.09142     0.35103     1.76529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.80520     7.57005     9.69859    -0.46209     2.24475     0.76857
  in kB       3.70683     2.37699     3.04535    -0.14510     0.70485     0.24133
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.92 kB
  Total+kin.     5.519       4.454       4.799      -0.123       0.611       0.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72328593 eV

  energy  without entropy=     -460.47275934  energy(sigma->0) =     -460.59802264
 
 d Force = 0.1397690E-02[-0.149E-01, 0.177E-01]  d Energy = 0.1401671E-02-0.398E-05
 d Force =-0.7575054E-01[-0.112E+00,-0.396E-01]  d Ewald  =-0.7574509E-01-0.545E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.723286  see above
  kinetic energy EKIN   =         8.935721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.63 K)
  nose potential ES     =        -9.571308
  nose kinetic   EPS    =         0.022297
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336576 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3758: real time    0.5838
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        804.96        796.76

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0408: real time    6.4833


--------------------------------------- Iteration   1563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1580
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.6035: real time    1.6040
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7853: real time    1.8577

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.7461600E-02  (-0.8672889E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0661292 magnetization 

  free energy =  -0.460730747442E+03  energy without entropy=  -0.460480579162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0473: real time    1.0476
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2359: real time    1.2506

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1150502E-04  (-0.1150734E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0661384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984

  free energy =  -0.460730758947E+03  energy without entropy=  -0.460480591411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1077: real time    0.1235
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9481: real time    0.9483
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0839: real time    1.1001

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1176463E-06  (-0.1713998E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0661384 magnetization 

  free energy =  -0.460730759065E+03  energy without entropy=  -0.460480591771E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3339: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.71427  -627.72348  -626.43597    -0.09477     2.18319    -1.63700
  Hartree     5.19453     6.15745     5.37673    -0.13967     0.37273    -0.59469
  E(xc)    -439.75771  -439.76787  -439.75489    -0.00557    -0.00432    -0.03630
  Local      21.14582    19.15243    21.48301    -0.15635    -0.69068     1.26169
  n-local   377.78993   377.78993   377.78993     0.00000     0.00000     0.00000
  augment    17.18836    17.18836    17.18836     0.00000     0.00000     0.00000
  Kinetic   621.85828   622.73039   621.89238    -0.12048     0.34622     1.76014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.79346     7.61572     9.62806    -0.51682     2.20715     0.75383
  in kB       3.70314     2.39133     3.02321    -0.16228     0.69304     0.23670
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.90 kB
  Total+kin.     5.486       4.448       4.770      -0.136       0.592       0.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73075906 eV

  energy  without entropy=     -460.48059177  energy(sigma->0) =     -460.60567542
 
 d Force = 0.7430973E-02[-0.876E-02, 0.236E-01]  d Energy = 0.7473132E-02-0.422E-04
 d Force =-0.6072033E-01[-0.965E-01,-0.249E-01]  d Ewald  =-0.6071460E-01-0.572E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.730759  see above
  kinetic energy EKIN   =         8.856783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.18 K)
  nose potential ES     =        -9.477072
  nose kinetic   EPS    =         0.014926
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336122 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3735: real time    0.5561
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        804.45        796.80

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0698: real time    6.4852


--------------------------------------- Iteration   1564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1230
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5087: real time    1.5090
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6842: real time    1.7264

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1332558E-01  (-0.7699317E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0660777 magnetization 

  free energy =  -0.460744084528E+03  energy without entropy=  -0.460494312711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1059: real time    0.1298
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0805: real time    1.0807
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2788: real time    1.3043

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7266030E-05  (-0.7228280E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0660851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269

  free energy =  -0.460744091794E+03  energy without entropy=  -0.460494324174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1059: real time    0.1322
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9614: real time    0.9616
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0955: real time    1.1239

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4314916E-07  (-0.1556564E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0660851 magnetization 

  free energy =  -0.460744091837E+03  energy without entropy=  -0.460494322454E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.82851  -627.72952  -626.27010    -0.14890     2.11573    -1.70550
  Hartree     5.19838     6.11775     5.46908    -0.14161     0.36029    -0.65178
  E(xc)    -439.76211  -439.76172  -439.75517    -0.00429    -0.00406    -0.03636
  Local      21.14090    19.30902    21.23625    -0.13020    -0.65052     1.37465
  n-local   377.77060   377.77060   377.77060     0.00000     0.00000     0.00000
  augment    17.18791    17.18791    17.18791     0.00000     0.00000     0.00000
  Kinetic   621.97426   622.66902   621.82319    -0.14896     0.34085     1.75281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.76994     7.65157     9.55028    -0.57396     2.16230     0.73382
  in kB       3.69575     2.40259     2.99878    -0.18022     0.67896     0.23042
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.88 kB
  Total+kin.     5.454       4.444       4.744      -0.150       0.572       0.310


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74409184 eV

  energy  without entropy=     -460.49432245  energy(sigma->0) =     -460.61920715
 
 d Force = 0.1333036E-01[-0.291E-02, 0.296E-01]  d Energy = 0.1333277E-01-0.241E-05
 d Force =-0.4560006E-01[-0.813E-01,-0.994E-02]  d Ewald  =-0.4559433E-01-0.573E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.744092  see above
  kinetic energy EKIN   =         8.802280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.48 K)
  nose potential ES     =        -9.402555
  nose kinetic   EPS    =         0.008583
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335784 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3747: real time    0.5448
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        804.22        796.45

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0450: real time    6.4299


--------------------------------------- Iteration   1565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5810: real time    1.5815
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7573: real time    1.7979

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1895749E-01  (-0.8577841E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660031 magnetization 

  free energy =  -0.460763049282E+03  energy without entropy=  -0.460513714643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0475: real time    1.0476
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2419: real time    1.2631

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9244522E-05  (-0.9227737E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  0.6501

  free energy =  -0.460763058526E+03  energy without entropy=  -0.460513721690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1230
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9245: real time    0.9247
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0406: real time    1.0758

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7842164E-07  (-0.1521976E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660047 magnetization 

  free energy =  -0.460763058605E+03  energy without entropy=  -0.460513723905E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0717: real time    0.0718
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.94849  -627.74525  -626.10367    -0.20551     2.04473    -1.76715
  Hartree     5.19932     6.07402     5.55924    -0.14218     0.34896    -0.70580
  E(xc)    -439.76400  -439.75395  -439.75290    -0.00295    -0.00385    -0.03650
  Local      21.14286    19.47787    20.99756    -0.10566    -0.61479     1.47507
  n-local   377.73721   377.73721   377.73721     0.00000     0.00000     0.00000
  augment    17.18724    17.18724    17.18724     0.00000     0.00000     0.00000
  Kinetic   622.08548   622.60597   621.74577    -0.17669     0.33479     1.74325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.72814     7.67163     9.45897    -0.63298     2.10982     0.70887
  in kB       3.68263     2.40889     2.97011    -0.19875     0.66248     0.22258
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.86 kB
  Total+kin.     5.420       4.439       4.720      -0.166       0.550       0.302


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76305860 eV

  energy  without entropy=     -460.51372391  energy(sigma->0) =     -460.63839126
 
 d Force = 0.1895161E-01[ 0.269E-02, 0.352E-01]  d Energy = 0.1896677E-01-0.152E-04
 d Force =-0.3072042E-01[-0.663E-01, 0.490E-02]  d Ewald  =-0.3071482E-01-0.559E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.763059  see above
  kinetic energy EKIN   =         8.772746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.56 K)
  nose potential ES     =        -9.349103
  nose kinetic   EPS    =         0.003796
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335620 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.7327
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        804.26        796.48

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0379: real time    6.6601


--------------------------------------- Iteration   1566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5533: real time    1.5536
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7289: real time    1.7662

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2419087E-01  (-0.8402930E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659027 magnetization 

  free energy =  -0.460787249397E+03  energy without entropy=  -0.460538382009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0708: real time    1.0711
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6852449E-05  (-0.6822268E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0658957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6861
  0.6861

  free energy =  -0.460787256250E+03  energy without entropy=  -0.460538391298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1048: real time    0.1227
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8702: real time    0.8704
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0032: real time    1.0219

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4264984E-07  (-0.1186989E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0658957 magnetization 

  free energy =  -0.460787256292E+03  energy without entropy=  -0.460538390247E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.07359  -627.76947  -625.93796    -0.26396     1.97021    -1.82189
  Hartree     5.19870     6.02618     5.64696    -0.14126     0.33883    -0.75668
  E(xc)    -439.76345  -439.74463  -439.74781    -0.00157    -0.00369    -0.03672
  Local      21.15042    19.65760    20.76797    -0.08316    -0.58390     1.56329
  n-local   377.70276   377.70276   377.70276     0.00000     0.00000     0.00000
  augment    17.18633    17.18633    17.18633     0.00000     0.00000     0.00000
  Kinetic   622.19035   622.54184   621.66178    -0.20362     0.32837     1.73115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.68004     7.68912     9.36854    -0.69358     2.04982     0.67915
  in kB       3.66753     2.41438     2.94172    -0.21778     0.64364     0.21325
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.84 kB
  Total+kin.     5.390       4.439       4.702      -0.182       0.526       0.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78725629 eV

  energy  without entropy=     -460.53839025  energy(sigma->0) =     -460.66282327
 
 d Force = 0.2420097E-01[ 0.783E-02, 0.406E-01]  d Energy = 0.2419769E-01 0.328E-05
 d Force =-0.1639428E-01[-0.521E-01, 0.193E-01]  d Ewald  =-0.1638848E-01-0.580E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.787256  see above
  kinetic energy EKIN   =         8.768204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.42 K)
  nose potential ES     =        -9.317446
  nose kinetic   EPS    =         0.000899
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335600 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5749
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        804.18        795.82

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    5.9909: real time    6.3744


--------------------------------------- Iteration   1567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5478: real time    1.5480
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7229: real time    1.7612

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2890464E-01  (-0.8416982E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0657633 magnetization 

  free energy =  -0.460816160892E+03  energy without entropy=  -0.460567794779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5995748E-05  (-0.5967237E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0657507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587

  free energy =  -0.460816166888E+03  energy without entropy=  -0.460567802103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9080: real time    0.9084
       DOS:  cpu time    0.0023: real time    0.8897
    --------------------------------------------
      LOOP:  cpu time    1.0339: real time    1.9405

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4092317E-07  (-0.1054801E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0657507 magnetization 

  free energy =  -0.460816166928E+03  energy without entropy=  -0.460567802363E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0673
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.20304  -627.80093  -625.77412    -0.32364     1.89229    -1.86975
  Hartree     5.19550     5.97529     5.73137    -0.13875     0.33004    -0.80446
  E(xc)    -439.76092  -439.73395  -439.73986    -0.00021    -0.00358    -0.03703
  Local      21.16450    19.84540    20.54917    -0.06302    -0.55820     1.63987
  n-local   377.65999   377.65999   377.65999     0.00000     0.00000     0.00000
  augment    17.18515    17.18515    17.18515     0.00000     0.00000     0.00000
  Kinetic   622.28828   622.47763   621.57134    -0.22953     0.32151     1.71639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.61797     7.69707     9.27156    -0.75515     1.98207     0.64503
  in kB       3.64804     2.41688     2.91127    -0.23712     0.62237     0.20254
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.83 kB
  Total+kin.     5.359       4.440       4.688      -0.199       0.501       0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81616693 eV

  energy  without entropy=     -460.56780236  energy(sigma->0) =     -460.69198465
 
 d Force = 0.2886463E-01[ 0.123E-01, 0.454E-01]  d Energy = 0.2891064E-01-0.460E-04
 d Force =-0.2933684E-02[-0.388E-01, 0.330E-01]  d Ewald  =-0.2928075E-02-0.561E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1937


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.816167  see above
  kinetic energy EKIN   =         8.788071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.04 K)
  nose potential ES     =        -9.307695
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.335789 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.5535
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6393.79 KBytes
  max/ min on nodes  :        803.24        796.05

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9915: real time    7.9394


--------------------------------------- Iteration   1568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5361: real time    1.5366
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7117: real time    1.7503

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3280357E-01  (-0.8599988E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0655907 magnetization 

  free energy =  -0.460848970459E+03  energy without entropy=  -0.460601130582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2241: real time    0.2761
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0719: real time    1.0722
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3891: real time    1.4435

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6181017E-05  (-0.6140715E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0655849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.460848976640E+03  energy without entropy=  -0.460601141390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9298: real time    0.9299
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0554: real time    1.0757

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4530739E-07  (-0.1210203E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0655849 magnetization 

  free energy =  -0.460848976686E+03  energy without entropy=  -0.460601139230E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.33592  -627.83838  -625.61317    -0.38388     1.81115    -1.91086
  Hartree     5.19099     5.92123     5.81278    -0.13464     0.32268    -0.84930
  E(xc)    -439.75687  -439.72224  -439.72939     0.00111    -0.00351    -0.03739
  Local      21.18370    20.03976    20.34130    -0.04549    -0.53814     1.70569
  n-local   377.60965   377.60965   377.60965     0.00000     0.00000     0.00000
  augment    17.18381    17.18381    17.18381     0.00000     0.00000     0.00000
  Kinetic   622.37803   622.41419   621.47652    -0.25436     0.31463     1.69858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.54190     7.69653     9.17000    -0.81726     1.90681     0.60673
  in kB       3.62415     2.41671     2.87938    -0.25662     0.59874     0.19051
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.82 kB
  Total+kin.     5.329       4.444       4.679      -0.216       0.473       0.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84897669 eV

  energy  without entropy=     -460.60113923  energy(sigma->0) =     -460.72505796
 
 d Force = 0.3279388E-01[ 0.160E-01, 0.496E-01]  d Energy = 0.3280976E-01-0.159E-04
 d Force = 0.9374118E-02[-0.268E-01, 0.456E-01]  d Ewald  = 0.9379573E-02-0.545E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.848977  see above
  kinetic energy EKIN   =         8.831236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.38 K)
  nose potential ES     =        -9.319360
  nose kinetic   EPS    =         0.001000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336100 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3775: real time    0.5583
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6395.12 KBytes
  max/ min on nodes  :        803.32        795.82

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1387: real time    6.5392


--------------------------------------- Iteration   1569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5605: real time    1.5608
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7355: real time    1.7728

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3594244E-01  (-0.8880115E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0654160 magnetization 

  free energy =  -0.460884919076E+03  energy without entropy=  -0.460637628930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0488: real time    1.0494
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2576

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6842902E-05  (-0.6823611E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0654006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.460884925919E+03  energy without entropy=  -0.460637636861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    0.8824: real time    0.8830
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0287

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6192613E-07  (-0.1193017E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0654006 magnetization 

  free energy =  -0.460884925981E+03  energy without entropy=  -0.460637637548E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1249
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.47116  -627.88054  -625.45603    -0.44405     1.72700    -1.94542
  Hartree     5.18421     5.86545     5.89063    -0.12886     0.31681    -0.89128
  E(xc)    -439.75169  -439.71004  -439.71705     0.00235    -0.00349    -0.03779
  Local      21.20856    20.23738    20.14545    -0.03086    -0.52398     1.76154
  n-local   377.56636   377.56636   377.56636     0.00000     0.00000     0.00000
  augment    17.18231    17.18231    17.18231     0.00000     0.00000     0.00000
  Kinetic   622.45936   622.35285   621.37773    -0.27787     0.30772     1.67766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.46647     7.70229     9.07791    -0.87929     1.82407     0.56472
  in kB       3.60047     2.41852     2.85046    -0.27610     0.57276     0.17732
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.81 kB
  Total+kin.     5.303       4.455       4.678      -0.233       0.445       0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88492598 eV

  energy  without entropy=     -460.63763755  energy(sigma->0) =     -460.76128176
 
 d Force = 0.3593624E-01[ 0.189E-01, 0.530E-01]  d Energy = 0.3594930E-01-0.131E-04
 d Force = 0.2025858E-01[-0.164E-01, 0.569E-01]  d Ewald  = 0.2026410E-01-0.552E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.884926  see above
  kinetic energy EKIN   =         8.896159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.40 K)
  nose potential ES     =        -9.351375
  nose kinetic   EPS    =         0.003592
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336550 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3771: real time    0.5626
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        803.87        795.66

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9720: real time    6.3428


--------------------------------------- Iteration   1570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1297
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5719: real time    1.5721
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7473: real time    1.7982

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3824462E-01  (-0.9270920E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0652138 magnetization 

  free energy =  -0.460923170541E+03  energy without entropy=  -0.460676444018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1224
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2539: real time    1.2742

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7791450E-05  (-0.7746601E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0651918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104

  free energy =  -0.460923178333E+03  energy without entropy=  -0.460676455162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9300: real time    0.9305
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0572: real time    1.0748

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4131834E-07  (-0.1355524E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0651918 magnetization 

  free energy =  -0.460923178374E+03  energy without entropy=  -0.460676454022E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.60759  -627.92617  -625.30346    -0.50349     1.64014    -1.97371
  Hartree     5.17660     5.80802     5.96493    -0.12139     0.31256    -0.93055
  E(xc)    -439.74546  -439.69796  -439.70373     0.00353    -0.00351    -0.03816
  Local      21.23698    20.43653    19.96200    -0.01938    -0.51621     1.80844
  n-local   377.52102   377.52102   377.52102     0.00000     0.00000     0.00000
  augment    17.18061    17.18061    17.18061     0.00000     0.00000     0.00000
  Kinetic   622.53164   622.29434   621.27650    -0.30002     0.30129     1.65338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.38230     7.70489     8.98638    -0.94075     1.73427     0.51939
  in kB       3.57404     2.41933     2.82172    -0.29540     0.54456     0.16309
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.81 kB
  Total+kin.     5.278       4.468       4.682      -0.250       0.415       0.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92317837 eV

  energy  without entropy=     -460.67645402  energy(sigma->0) =     -460.79981620
 
 d Force = 0.3820767E-01[ 0.208E-01, 0.556E-01]  d Energy = 0.3825239E-01-0.447E-04
 d Force = 0.2949428E-01[-0.767E-02, 0.667E-01]  d Ewald  = 0.2949946E-01-0.518E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2228


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.923178  see above
  kinetic energy EKIN   =         8.980836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.03 K)
  nose potential ES     =        -9.402137
  nose kinetic   EPS    =         0.007322
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337157 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5614
    FEWALD:  cpu time    0.0234: real time    0.0242

 real space projection operators:
  total allocation   :       6395.43 KBytes
  max/ min on nodes  :        803.16        795.47

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0494: real time    6.4459


--------------------------------------- Iteration   1571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1266
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5648: real time    1.5651
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7404: real time    1.7860

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3949567E-01  (-0.9142388E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0649830 magnetization 

  free energy =  -0.460962674005E+03  energy without entropy=  -0.460716522140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1089
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0721: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0040
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2760

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7366886E-05  (-0.7324413E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0649669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  0.6487

  free energy =  -0.460962681372E+03  energy without entropy=  -0.460716529073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9023: real time    0.9025
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0273: real time    1.0432

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.6691926E-07  (-0.1325233E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0649669 magnetization 

  free energy =  -0.460962681439E+03  energy without entropy=  -0.460716531006E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3325: real time    0.3332
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.74393  -627.97405  -625.15613    -0.56153     1.55093    -1.99609
  Hartree     5.16728     5.75025     6.03531    -0.11216     0.30988    -0.96717
  E(xc)    -439.73824  -439.68655  -439.69026     0.00464    -0.00358    -0.03848
  Local      21.26907    20.63399    19.79180    -0.01135    -0.51496     1.84731
  n-local   377.46758   377.46758   377.46758     0.00000     0.00000     0.00000
  augment    17.17878    17.17878    17.17878     0.00000     0.00000     0.00000
  Kinetic   622.59529   622.24005   621.17300    -0.32065     0.29537     1.62569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.28434     7.69856     8.88860    -1.00103     1.63765     0.47127
  in kB       3.54328     2.41734     2.79102    -0.31432     0.51422     0.14798
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.81 kB
  Total+kin.     5.253       4.483       4.688      -0.267       0.384       0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96268144 eV

  energy  without entropy=     -460.71653101  energy(sigma->0) =     -460.83960622
 
 d Force = 0.3949468E-01[ 0.218E-01, 0.572E-01]  d Energy = 0.3950307E-01-0.839E-05
 d Force = 0.3687447E-01[-0.890E-03, 0.746E-01]  d Ewald  = 0.3687963E-01-0.516E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1938


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.962681  see above
  kinetic energy EKIN   =         9.082765
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.20 K)
  nose potential ES     =        -9.469557
  nose kinetic   EPS    =         0.011637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337837 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5713
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6395.66 KBytes
  max/ min on nodes  :        803.36        795.74

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1480: real time    6.5098


--------------------------------------- Iteration   1572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1285
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5387: real time    1.5389
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7143: real time    1.7623

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3975412E-01  (-0.9251568E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0647490 magnetization 

  free energy =  -0.461002435494E+03  energy without entropy=  -0.460756856297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2806

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6956018E-05  (-0.6905377E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0647307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  0.5863

  free energy =  -0.461002442450E+03  energy without entropy=  -0.460756865901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8879: real time    0.8883
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0132: real time    1.0332

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5604943E-07  (-0.1324050E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0647307 magnetization 

  free energy =  -0.461002442506E+03  energy without entropy=  -0.460756864913E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.87880  -628.02298  -625.01457    -0.61751     1.45979    -2.01294
  Hartree     5.15766     5.69218     6.10184    -0.10119     0.30884    -1.00130
  E(xc)    -439.73013  -439.67619  -439.67738     0.00573    -0.00369    -0.03868
  Local      21.30257    20.82798    19.63490    -0.00691    -0.52056     1.87934
  n-local   377.41721   377.41721   377.41721     0.00000     0.00000     0.00000
  augment    17.17685    17.17685    17.17685     0.00000     0.00000     0.00000
  Kinetic   622.65012   622.19084   621.06885    -0.33973     0.29041     1.59439
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.18398     7.69440     8.79621    -1.05962     1.53480     0.42081
  in kB       3.51176     2.41604     2.76201    -0.33272     0.48193     0.13214
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.81 kB
  Total+kin.     5.230       4.502       4.699      -0.284       0.352       0.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00244251 eV

  energy  without entropy=     -460.75686491  energy(sigma->0) =     -460.87965371
 
 d Force = 0.3974585E-01[ 0.217E-01, 0.578E-01]  d Energy = 0.3976107E-01-0.152E-04
 d Force = 0.4223405E-01[ 0.380E-02, 0.807E-01]  d Ewald  = 0.4223891E-01-0.486E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2222


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.002443  see above
  kinetic energy EKIN   =         9.199001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.81 K)
  nose potential ES     =        -9.551118
  nose kinetic   EPS    =         0.015948
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338611 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5720
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        803.28        796.05

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9666: real time    6.3944


--------------------------------------- Iteration   1573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1215
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5937: real time    1.5956
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7691: real time    1.8122

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3891495E-01  (-0.9841293E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0645100 magnetization 

  free energy =  -0.461041357396E+03  energy without entropy=  -0.460796343835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1252
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1051: real time    1.1054
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2999: real time    1.3244

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.9722945E-05  (-0.9691600E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0644911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.461041367119E+03  energy without entropy=  -0.460796354784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0064: real time    1.0067
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1367: real time    1.1558

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1039339E-06  (-0.1724302E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0644911 magnetization 

  free energy =  -0.461041367222E+03  energy without entropy=  -0.460796355552E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2261: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.01076  -628.07182  -624.87921    -0.67080     1.36717    -2.02473
  Hartree     5.14708     5.63524     6.16415    -0.08840     0.30940    -1.03309
  E(xc)    -439.72146  -439.66699  -439.66549     0.00679    -0.00385    -0.03874
  Local      21.33724    21.01514    19.49185    -0.00630    -0.53314     1.90567
  n-local   377.37238   377.37238   377.37238     0.00000     0.00000     0.00000
  augment    17.17489    17.17489    17.17489     0.00000     0.00000     0.00000
  Kinetic   622.69662   622.14817   620.96431    -0.35714     0.28657     1.55948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.08450     7.69553     8.71139    -1.11585     1.42614     0.36860
  in kB       3.48053     2.41639     2.73537    -0.35038     0.44781     0.11574
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.82 kB
  Total+kin.     5.210       4.525       4.715      -0.300       0.319       0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04136722 eV

  energy  without entropy=     -460.79635555  energy(sigma->0) =     -460.91886139
 
 d Force = 0.3891516E-01[ 0.204E-01, 0.574E-01]  d Energy = 0.3892472E-01-0.956E-05
 d Force = 0.4544061E-01[ 0.628E-02, 0.846E-01]  d Ewald  = 0.4544499E-01-0.438E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.041367  see above
  kinetic energy EKIN   =         9.326175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.76 K)
  nose potential ES     =        -9.643951
  nose kinetic   EPS    =         0.019698
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339446 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6189
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        802.66        795.27

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.2037: real time    6.6684


--------------------------------------- Iteration   1574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6192: real time    1.6197
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7956: real time    1.8363

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.3698397E-01  (-0.1042423E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642760 magnetization 

  free energy =  -0.461078351089E+03  energy without entropy=  -0.460833883233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0829: real time    1.0833
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2735: real time    1.2923

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9024566E-05  (-0.8977516E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231

  free energy =  -0.461078360113E+03  energy without entropy=  -0.460833897056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1056: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9470: real time    0.9472
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0808: real time    1.0981

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8092547E-07  (-0.1572795E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642590 magnetization 

  free energy =  -0.461078360194E+03  energy without entropy=  -0.460833895142E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0612
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.13834  -628.11950  -624.75036    -0.72076     1.27358    -2.03192
  Hartree     5.13737     5.57962     6.22258    -0.07384     0.31159    -1.06279
  E(xc)    -439.71265  -439.65877  -439.65459     0.00784    -0.00406    -0.03864
  Local      21.37032    21.19353    19.36212    -0.00962    -0.55294     1.92763
  n-local   377.32371   377.32371   377.32371     0.00000     0.00000     0.00000
  augment    17.17302    17.17302    17.17302     0.00000     0.00000     0.00000
  Kinetic   622.73501   622.11318   620.86103    -0.37287     0.28424     1.52090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.97696     7.69331     8.62602    -1.16925     1.31242     0.31518
  in kB       3.44676     2.41569     2.70857    -0.36714     0.41210     0.09897
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.82 kB
  Total+kin.     5.189       4.549       4.733      -0.315       0.286       0.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07836019 eV

  energy  without entropy=     -460.83389514  energy(sigma->0) =     -460.95612767
 
 d Force = 0.3698536E-01[ 0.181E-01, 0.559E-01]  d Energy = 0.3699297E-01-0.761E-05
 d Force = 0.4641143E-01[ 0.650E-02, 0.863E-01]  d Ewald  = 0.4641546E-01-0.403E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.078360  see above
  kinetic energy EKIN   =         9.460540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.93 K)
  nose potential ES     =        -9.744918
  nose kinetic   EPS    =         0.022422
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340317 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6068
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        803.12        794.80

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1390: real time    6.5466


--------------------------------------- Iteration   1575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5853: real time    1.5857
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7612: real time    1.7995

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3407301E-01  (-0.1014518E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0640553 magnetization 

  free energy =  -0.461112433124E+03  energy without entropy=  -0.460868483890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0707: real time    1.0708
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2564: real time    1.2738

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1003936E-04  (-0.1001221E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0640352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600

  free energy =  -0.461112443163E+03  energy without entropy=  -0.460868495421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9438: real time    0.9442
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0691: real time    1.0943

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1113331E-06  (-0.1676679E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0640352 magnetization 

  free energy =  -0.461112443275E+03  energy without entropy=  -0.460868496434E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.26005  -628.16503  -624.62825    -0.76677     1.17961    -2.03504
  Hartree     5.12726     5.52676     6.27676    -0.05753     0.31543    -1.09046
  E(xc)    -439.70421  -439.65118  -439.64434     0.00886    -0.00436    -0.03837
  Local      21.40214    21.35983    19.24607    -0.01690    -0.58000     1.94629
  n-local   377.28027   377.28027   377.28027     0.00000     0.00000     0.00000
  augment    17.17125    17.17125    17.17125     0.00000     0.00000     0.00000
  Kinetic   622.76606   622.08737   620.75876    -0.38675     0.28353     1.47882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.87122     7.69778     8.54903    -1.21910     1.19420     0.26125
  in kB       3.41356     2.41710     2.68439    -0.38280     0.37498     0.08203
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.83 kB
  Total+kin.     5.171       4.576       4.755      -0.329       0.252       0.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11244327 eV

  energy  without entropy=     -460.86849643  energy(sigma->0) =     -460.99046985
 
 d Force = 0.3406754E-01[ 0.149E-01, 0.533E-01]  d Energy = 0.3408308E-01-0.155E-04
 d Force = 0.4512569E-01[ 0.445E-02, 0.858E-01]  d Ewald  = 0.4512935E-01-0.366E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.112443  see above
  kinetic energy EKIN   =         9.598137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.21 K)
  nose potential ES     =        -9.850703
  nose kinetic   EPS    =         0.023800
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341208 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5745
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.48        795.08

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0677: real time    6.4653


--------------------------------------- Iteration   1576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.5627: real time    1.5631
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7384: real time    1.7768

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3025582E-01  (-0.9632379E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638389 magnetization 

  free energy =  -0.461142698986E+03  energy without entropy=  -0.460899224756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0816: real time    1.0820
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2753: real time    1.2984

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7635930E-05  (-0.7576129E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5757
  0.5757

  free energy =  -0.461142706622E+03  energy without entropy=  -0.460899236083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9158: real time    0.9160
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0415: real time    1.0586

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5525044E-07  (-0.1461395E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638195 magnetization 

  free energy =  -0.461142706678E+03  energy without entropy=  -0.460899234841E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.37441  -628.20752  -624.51302    -0.80824     1.08583    -2.03460
  Hartree     5.11908     5.47654     6.32676    -0.03960     0.32086    -1.11639
  E(xc)    -439.69661  -439.64394  -439.63424     0.00983    -0.00478    -0.03794
  Local      21.42930    21.51263    19.14325    -0.02816    -0.61438     1.96300
  n-local   377.24077   377.24077   377.24077     0.00000     0.00000     0.00000
  augment    17.16954    17.16954    17.16954     0.00000     0.00000     0.00000
  Kinetic   622.78990   622.07149   620.65908    -0.39871     0.28488     1.43328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.76608     7.70800     8.48067    -1.26488     1.07240     0.20735
  in kB       3.38054     2.42031     2.66292    -0.39717     0.33673     0.06511
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.85 kB
  Total+kin.     5.153       4.606       4.779      -0.342       0.219       0.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14270668 eV

  energy  without entropy=     -460.89923484  energy(sigma->0) =     -461.02097076
 
 d Force = 0.3024047E-01[ 0.107E-01, 0.498E-01]  d Energy = 0.3026340E-01-0.229E-04
 d Force = 0.4161067E-01[ 0.177E-03, 0.830E-01]  d Ewald  = 0.4161413E-01-0.346E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.142707  see above
  kinetic energy EKIN   =         9.734836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.46 K)
  nose potential ES     =        -9.957910
  nose kinetic   EPS    =         0.023686
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342094 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5905
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        803.24        795.08

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0349: real time    6.4477


--------------------------------------- Iteration   1577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5377: real time    1.5380
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7132: real time    1.7534

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2553963E-01  (-0.9459461E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636369 magnetization 

  free energy =  -0.461168246256E+03  energy without entropy=  -0.460925192604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1229
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0821: real time    1.0827
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2662: real time    1.3001

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6367715E-05  (-0.6324492E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.461168252624E+03  energy without entropy=  -0.460925200719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1193: real time    0.1512
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8815: real time    0.8819
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0292: real time    1.0635

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5028323E-07  (-0.1212833E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636190 magnetization 

  free energy =  -0.461168252674E+03  energy without entropy=  -0.460925200858E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.47999  -628.24623  -624.40469    -0.84464     0.99286    -2.03113
  Hartree     5.11153     5.43046     6.37268    -0.02008     0.32781    -1.14056
  E(xc)    -439.69016  -439.63706  -439.62378     0.01075    -0.00539    -0.03737
  Local      21.45214    21.64888    19.05336    -0.04330    -0.65597     1.97864
  n-local   377.20188   377.20188   377.20188     0.00000     0.00000     0.00000
  augment    17.16795    17.16795    17.16795     0.00000     0.00000     0.00000
  Kinetic   622.80726   622.06707   620.56205    -0.40871     0.28829     1.38457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.65910     7.72145     8.41796    -1.30598     0.94761     0.15415
  in kB       3.34695     2.42453     2.64324    -0.41008     0.29755     0.04840
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.86 kB
  Total+kin.     5.134       4.635       4.804      -0.354       0.187       0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16825267 eV

  energy  without entropy=     -460.92520086  energy(sigma->0) =     -461.04672677
 
 d Force = 0.2549970E-01[ 0.560E-02, 0.454E-01]  d Energy = 0.2554600E-01-0.463E-04
 d Force = 0.3595640E-01[-0.620E-02, 0.781E-01]  d Ewald  = 0.3595935E-01-0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.168253  see above
  kinetic energy EKIN   =         9.866332
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.54 K)
  nose potential ES     =       -10.063166
  nose kinetic   EPS    =         0.022124
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342963 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5961
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        803.32        795.08

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0080: real time    6.4375


--------------------------------------- Iteration   1578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1230
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6021: real time    1.6024
       DOS:  cpu time    0.0025: real time    0.0060
    CHARGE:  cpu time    0.0586: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7769: real time    1.8239

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1995217E-01  (-0.1009315E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634594 magnetization 

  free energy =  -0.461188204798E+03  energy without entropy=  -0.460945499589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0925: real time    1.0929
       DOS:  cpu time    0.0025: real time    0.0045
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2762: real time    1.3057

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1117949E-04  (-0.1111518E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074

  free energy =  -0.461188215977E+03  energy without entropy=  -0.460945517324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1249
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.1296: real time    1.1304
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2851

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1143844E-06  (-0.2244190E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634506 magnetization 

  free energy =  -0.461188216091E+03  energy without entropy=  -0.460945514475E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0656
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.57549  -628.28052  -624.30322    -0.87547     0.90135    -2.02516
  Hartree     5.10668     5.38837     6.41465     0.00097     0.33620    -1.16309
  E(xc)    -439.68501  -439.63091  -439.61279     0.01160    -0.00624    -0.03669
  Local      21.46749    21.76758    18.97589    -0.06228    -0.70458     1.99425
  n-local   377.17124   377.17124   377.17124     0.00000     0.00000     0.00000
  augment    17.16662    17.16662    17.16662     0.00000     0.00000     0.00000
  Kinetic   622.81902   622.07478   620.46878    -0.41683     0.29394     1.33291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.55905     7.74567     8.36967    -1.34200     0.82067     0.10222
  in kB       3.31554     2.43214     2.62807    -0.42139     0.25769     0.03210
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.87 kB
  Total+kin.     5.117       4.667       4.831      -0.365       0.155       0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18821609 eV

  energy  without entropy=     -460.94551448  energy(sigma->0) =     -461.06686528
 
 d Force = 0.1996605E-01[-0.193E-03, 0.401E-01]  d Energy = 0.1996342E-01 0.264E-05
 d Force = 0.2831727E-01[-0.145E-01, 0.711E-01]  d Ewald  = 0.2831960E-01-0.233E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.188216  see above
  kinetic energy EKIN   =         9.988396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.33 K)
  nose potential ES     =       -10.163228
  nose kinetic   EPS    =         0.019333
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343715 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5826
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        803.24        794.14

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.2948: real time    6.7388


--------------------------------------- Iteration   1579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5854: real time    1.5858
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7611: real time    1.8089

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1381298E-01  (-0.9667869E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633255 magnetization 

  free energy =  -0.461202028956E+03  energy without entropy=  -0.460959593418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0719: real time    1.0725
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2741

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9469271E-05  (-0.9451537E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696

  free energy =  -0.461202038425E+03  energy without entropy=  -0.460959604227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1143
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9677: real time    0.9679
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0928: real time    1.1103

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1030376E-06  (-0.1739014E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633122 magnetization 

  free energy =  -0.461202038528E+03  energy without entropy=  -0.460959605185E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65970  -628.30992  -624.20852    -0.90028     0.81191    -2.01719
  Hartree     5.10327     5.35183     6.45226     0.02350     0.34572    -1.18397
  E(xc)    -439.68116  -439.62620  -439.60156     0.01238    -0.00737    -0.03590
  Local      21.47563    21.86609    18.91111    -0.08498    -0.75959     2.01058
  n-local   377.15060   377.15060   377.15060     0.00000     0.00000     0.00000
  augment    17.16552    17.16552    17.16552     0.00000     0.00000     0.00000
  Kinetic   622.82596   622.09584   620.37869    -0.42299     0.30175     1.27876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46863     7.78227     8.33661    -1.37237     0.69242     0.05227
  in kB       3.28715     2.44363     2.61769    -0.43092     0.21742     0.01641
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.89 kB
  Total+kin.     5.102       4.699       4.859      -0.374       0.124       0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20203853 eV

  energy  without entropy=     -460.95960518  energy(sigma->0) =     -461.08082186
 
 d Force = 0.1382277E-01[-0.658E-02, 0.342E-01]  d Energy = 0.1382244E-01 0.333E-06
 d Force = 0.1891076E-01[-0.245E-01, 0.623E-01]  d Ewald  = 0.1891270E-01-0.194E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2156


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.202039  see above
  kinetic energy EKIN   =        10.097065
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.71 K)
  nose potential ES     =       -10.255083
  nose kinetic   EPS    =         0.015680
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344377 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5837
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        803.32        794.69

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.0976: real time    6.5090


--------------------------------------- Iteration   1580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1256
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.5756: real time    1.5760
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7508: real time    1.7994

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.7193098E-02  (-0.9633444E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632164 magnetization 

  free energy =  -0.461209231523E+03  energy without entropy=  -0.460966967417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0600: real time    1.0603
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8649213E-05  (-0.8607981E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.461209240173E+03  energy without entropy=  -0.460966979698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1136
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9059: real time    0.9063
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0294: real time    1.0508

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6298978E-07  (-0.1602968E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632042 magnetization 

  free energy =  -0.461209240236E+03  energy without entropy=  -0.460966978693E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2261: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.73160  -628.33411  -624.12045    -0.91869     0.72516    -2.00771
  Hartree     5.10345     5.32004     6.48631     0.04733     0.35628    -1.20333
  E(xc)    -439.67842  -439.62361  -439.59083     0.01307    -0.00872    -0.03502
  Local      21.47339    21.94455    18.85779    -0.11122    -0.82067     2.02844
  n-local   377.13291   377.13291   377.13291     0.00000     0.00000     0.00000
  augment    17.16469    17.16469    17.16469     0.00000     0.00000     0.00000
  Kinetic   622.82886   622.13038   620.29268    -0.42727     0.31178     1.22251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.38179     7.82336     8.31159    -1.39678     0.56383     0.00488
  in kB       3.25988     2.45653     2.60984    -0.43859     0.17704     0.00153
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.90 kB
  Total+kin.     5.086       4.730       4.886      -0.382       0.094       0.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20924024 eV

  energy  without entropy=     -460.96697869  energy(sigma->0) =     -461.08810946
 
 d Force = 0.7189325E-02[-0.134E-01, 0.278E-01]  d Energy = 0.7201707E-02-0.124E-04
 d Force = 0.8012797E-02[-0.359E-01, 0.519E-01]  d Ewald  = 0.8014545E-02-0.175E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.209240  see above
  kinetic energy EKIN   =        10.188732
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.56 K)
  nose potential ES     =       -10.336052
  nose kinetic   EPS    =         0.011623
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344936 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3780: real time    0.5496
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.83        795.31

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.0057: real time    6.4222


--------------------------------------- Iteration   1581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1491
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.5920: real time    1.5927
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0641
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7674: real time    1.8426

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2186587E-03  (-0.9760439E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0631405 magnetization 

  free energy =  -0.461209458831E+03  energy without entropy=  -0.460967257249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0603: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7674315E-05  (-0.7642560E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0631352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384

  free energy =  -0.461209466506E+03  energy without entropy=  -0.460967265037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1078
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9410: real time    0.9412
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0659: real time    1.0780

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6405844E-07  (-0.1281935E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0631352 magnetization 

  free energy =  -0.461209466570E+03  energy without entropy=  -0.460967266373E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.79037  -628.35293  -624.03881    -0.93036     0.64168    -1.99716
  Hartree     5.10567     5.29479     6.51620     0.07241     0.36787    -1.22135
  E(xc)    -439.67651  -439.62363  -439.58161     0.01365    -0.01021    -0.03404
  Local      21.46163    22.00037    18.81639    -0.14088    -0.88742     2.04852
  n-local   377.13465   377.13465   377.13465     0.00000     0.00000     0.00000
  augment    17.16418    17.16418    17.16418     0.00000     0.00000     0.00000
  Kinetic   622.82837   622.17983   620.21021    -0.42938     0.32381     1.16486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31612     7.88577     8.30972    -1.41456     0.43574    -0.03917
  in kB       3.23926     2.47613     2.60925    -0.44417     0.13682    -0.01230
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.92 kB
  Total+kin.     5.074       4.763       4.914      -0.387       0.066       0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20946657 eV

  energy  without entropy=     -460.96726637  energy(sigma->0) =     -461.08836647
 
 d Force = 0.2035200E-03[-0.206E-01, 0.210E-01]  d Energy = 0.2263341E-03-0.228E-04
 d Force =-0.4049224E-02[-0.484E-01, 0.403E-01]  d Ewald  =-0.4047720E-02-0.150E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.209467  see above
  kinetic energy EKIN   =        10.260313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.78 K)
  nose potential ES     =       -10.403872
  nose kinetic   EPS    =         0.007653
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345373 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3761: real time    0.5602
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        804.06        795.59

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.0750: real time    6.4768


--------------------------------------- Iteration   1582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5378: real time    1.5382
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7130: real time    1.7541

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.6840444E-02  (-0.9719205E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631144 magnetization 

  free energy =  -0.461202626062E+03  energy without entropy=  -0.460960359763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0470: real time    1.0474
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2355: real time    1.2558

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5940394E-05  (-0.5900707E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  0.6574

  free energy =  -0.461202632002E+03  energy without entropy=  -0.460960369868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8756: real time    0.8758
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9991: real time    1.0176

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.2139814E-07  (-0.1114008E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631081 magnetization 

  free energy =  -0.461202632023E+03  energy without entropy=  -0.460960368506E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.83543  -628.36644  -623.96336    -0.93503     0.56201    -1.98595
  Hartree     5.11243     5.27494     6.54265     0.09851     0.38022    -1.23793
  E(xc)    -439.67527  -439.62630  -439.57503     0.01413    -0.01173    -0.03290
  Local      21.43720    22.03460    18.78578    -0.17367    -0.95912     2.07102
  n-local   377.13361   377.13361   377.13361     0.00000     0.00000     0.00000
  augment    17.16400    17.16400    17.16400     0.00000     0.00000     0.00000
  Kinetic   622.82488   622.24386   620.13221    -0.42934     0.33785     1.10619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.24992     7.94678     8.30836    -1.42540     0.30923    -0.07956
  in kB       3.21847     2.49529     2.60882    -0.44758     0.09710    -0.02498
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.93 kB
  Total+kin.     5.059       4.791       4.937      -0.391       0.040       0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20263202 eV

  energy  without entropy=     -460.96036851  energy(sigma->0) =     -461.08150026
 
 d Force =-0.6853148E-02[-0.276E-01, 0.139E-01]  d Energy =-0.6834546E-02-0.186E-04
 d Force =-0.1688470E-01[-0.615E-01, 0.277E-01]  d Ewald  =-0.1688358E-01-0.112E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.202632  see above
  kinetic energy EKIN   =        10.309529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.31 K)
  nose potential ES     =       -10.456780
  nose kinetic   EPS    =         0.004224
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345659 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5642
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        803.98        795.43

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9395: real time    6.3026


--------------------------------------- Iteration   1583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5025: real time    1.5029
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6786: real time    1.7204

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1374939E-01  (-0.9988062E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0631244 magnetization 

  free energy =  -0.461188882612E+03  energy without entropy=  -0.460946417503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0610: real time    1.0640
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2783

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5032717E-05  (-0.5017945E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0631178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7338
  0.7338

  free energy =  -0.461188887644E+03  energy without entropy=  -0.460946424728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1060
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9296: real time    0.9298
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0538: real time    1.0648

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1191574E-07  (-0.1001188E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0631178 magnetization 

  free energy =  -0.461188887656E+03  energy without entropy=  -0.460946424906E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.86645  -628.37482  -623.89385    -0.93250     0.48662    -1.97441
  Hartree     5.12145     5.26201     6.56522     0.12546     0.39318    -1.25304
  E(xc)    -439.67465  -439.63127  -439.57191     0.01450    -0.01325    -0.03158
  Local      21.40225    22.04549    18.76611    -0.20929    -1.03501     2.09611
  n-local   377.13625   377.13625   377.13625     0.00000     0.00000     0.00000
  augment    17.16410    17.16410    17.16410     0.00000     0.00000     0.00000
  Kinetic   622.81846   622.32331   620.05798    -0.42695     0.35348     1.04716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18992     8.01358     8.31240    -1.42878     0.18502    -0.11577
  in kB       3.19963     2.51626     2.61009    -0.44864     0.05810    -0.03635
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.94 kB
  Total+kin.     5.043       4.816       4.956      -0.393       0.015       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18888766 eV

  energy  without entropy=     -460.94642491  energy(sigma->0) =     -461.06765628
 
 d Force =-0.1375280E-01[-0.346E-01, 0.705E-02]  d Energy =-0.1374437E-01-0.843E-05
 d Force =-0.3010553E-01[-0.748E-01, 0.146E-01]  d Ewald  =-0.3010483E-01-0.698E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.188888  see above
  kinetic energy EKIN   =        10.334974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.10 K)
  nose potential ES     =       -10.493559
  nose kinetic   EPS    =         0.001694
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345779 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6121
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        804.02        795.66

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9797: real time    6.4081


--------------------------------------- Iteration   1584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1275
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5417: real time    1.5419
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7186: real time    1.7646

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2029148E-01  (-0.1055280E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0631589 magnetization 

  free energy =  -0.461168596166E+03  energy without entropy=  -0.460925783788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2696

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4778339E-05  (-0.4759082E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0631572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7364
  0.7364

  free energy =  -0.461168600944E+03  energy without entropy=  -0.460925792837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8337: real time    0.8339
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9589: real time    0.9740

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.3640253E-08  (-0.8689389E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0631572 magnetization 

  free energy =  -0.461168600941E+03  energy without entropy=  -0.460925791203E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.88338  -628.37842  -623.83004    -0.92261     0.41597    -1.96286
  Hartree     5.13525     5.25462     6.58471     0.15317     0.40642    -1.26664
  E(xc)    -439.67474  -439.63783  -439.57255     0.01476    -0.01479    -0.03009
  Local      21.35423    22.03476    18.75602    -0.24759    -1.11411     2.12385
  n-local   377.16260   377.16260   377.16260     0.00000     0.00000     0.00000
  augment    17.16445    17.16445    17.16445     0.00000     0.00000     0.00000
  Kinetic   622.80896   622.41752   619.98819    -0.42229     0.37055     0.98808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.15588     8.10622     8.34190    -1.42456     0.06404    -0.14766
  in kB       3.18894     2.54535     2.61935    -0.44731     0.02011    -0.04637
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.95 kB
  Total+kin.     5.032       4.844       4.975      -0.393      -0.008       0.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16860094 eV

  energy  without entropy=     -460.92579120  energy(sigma->0) =     -461.04719607
 
 d Force =-0.2029411E-01[-0.410E-01, 0.389E-03]  d Energy =-0.2028672E-01-0.739E-05
 d Force =-0.4329627E-01[-0.880E-01, 0.145E-02]  d Ewald  =-0.4329520E-01-0.106E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.168601  see above
  kinetic energy EKIN   =        10.336159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.14 K)
  nose potential ES     =       -10.513585
  nose kinetic   EPS    =         0.000284
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345743 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3761: real time    0.5869
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        803.75        796.33

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9067: real time    6.2946


--------------------------------------- Iteration   1585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5372: real time    1.5375
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7149: real time    1.7543

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2628297E-01  (-0.1111612E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632172 magnetization 

  free energy =  -0.461142317973E+03  energy without entropy=  -0.460899006296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0563: real time    1.0567
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2641

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5732012E-05  (-0.5704657E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331

  free energy =  -0.461142323705E+03  energy without entropy=  -0.460899012035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8319: real time    0.8324
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9591: real time    0.9762

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.7797553E-08  (-0.9891318E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632235 magnetization 

  free energy =  -0.461142323712E+03  energy without entropy=  -0.460899013178E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2133: real time    0.2133
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.88642  -628.37772  -623.77164    -0.90528     0.35039    -1.95155
  Hartree     5.15146     5.25416     6.60048     0.18146     0.41979    -1.27865
  E(xc)    -439.67572  -439.64534  -439.57657     0.01493    -0.01640    -0.02849
  Local      21.29599    22.00140    18.75570    -0.28827    -1.19546     2.15413
  n-local   377.18650   377.18650   377.18650     0.00000     0.00000     0.00000
  augment    17.16501    17.16501    17.16501     0.00000     0.00000     0.00000
  Kinetic   622.79582   622.52693   619.92245    -0.41512     0.38861     0.92967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12114     8.19945     8.37044    -1.41227    -0.05306    -0.17489
  in kB       3.17803     2.57462     2.62831    -0.44345    -0.01666    -0.05492
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.96 kB
  Total+kin.     5.017       4.867       4.987      -0.391      -0.029       0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14232371 eV

  energy  without entropy=     -460.89901318  energy(sigma->0) =     -461.02066845
 
 d Force =-0.2630902E-01[-0.469E-01,-0.571E-02]  d Energy =-0.2627723E-01-0.318E-04
 d Force =-0.5604976E-01[-0.101E+00,-0.114E-01]  d Ewald  =-0.5604891E-01-0.853E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2257


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.142324  see above
  kinetic energy EKIN   =        10.313520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.44 K)
  nose potential ES     =       -10.516826
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345580 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5850
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        803.95        795.86

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.9094: real time    6.3184


--------------------------------------- Iteration   1586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4502: real time    1.4506
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6258: real time    1.6651

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.3161068E-01  (-0.1128492E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0633089 magnetization 

  free energy =  -0.461110713027E+03  energy without entropy=  -0.460866741851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0371: real time    1.0377
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2268: real time    1.2433

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4256105E-05  (-0.4248016E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0633197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  0.7251

  free energy =  -0.461110717283E+03  energy without entropy=  -0.460866747525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8389: real time    0.8391
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9609: real time    0.9830

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3901278E-08  (-0.7939886E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0633197 magnetization 

  free energy =  -0.461110717287E+03  energy without entropy=  -0.460866746573E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87604  -628.37332  -623.71843    -0.88049     0.29018    -1.94066
  Hartree     5.17257     5.25872     6.61350     0.21019     0.43311    -1.28905
  E(xc)    -439.67772  -439.65340  -439.58314     0.01504    -0.01807    -0.02680
  Local      21.22550    21.94831    18.76348    -0.33111    -1.27811     2.18675
  n-local   377.22297   377.22297   377.22297     0.00000     0.00000     0.00000
  augment    17.16581    17.16581    17.16581     0.00000     0.00000     0.00000
  Kinetic   622.77855   622.65045   619.86177    -0.40536     0.40755     0.87210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10015     8.30805     8.41447    -1.39174    -0.16534    -0.19767
  in kB       3.17144     2.60872     2.64214    -0.43700    -0.05192    -0.06207
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.96 kB
  Total+kin.     5.003       4.890       4.998      -0.386      -0.047       0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11071729 eV

  energy  without entropy=     -460.86674657  energy(sigma->0) =     -460.98873193
 
 d Force =-0.3164465E-01[-0.520E-01,-0.113E-01]  d Energy =-0.3160643E-01-0.382E-04
 d Force =-0.6798559E-01[-0.112E+00,-0.236E-01]  d Ewald  =-0.6798465E-01-0.944E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.110717  see above
  kinetic energy EKIN   =        10.268393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.03 K)
  nose potential ES     =       -10.503841
  nose kinetic   EPS    =         0.000886
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345280 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5638
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        804.26        795.31

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.7910: real time    6.1672


--------------------------------------- Iteration   1587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5041: real time    1.5047
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6799: real time    1.7187

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3612980E-01  (-0.1172157E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0634344 magnetization 

  free energy =  -0.461074587483E+03  energy without entropy=  -0.460829799300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0598: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5392508E-05  (-0.5361893E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0634488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249

  free energy =  -0.461074592876E+03  energy without entropy=  -0.460829804725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1180
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8716: real time    0.8717
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0011: real time    1.0181

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1204262E-07  (-0.1140780E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0634488 magnetization 

  free energy =  -0.461074592888E+03  energy without entropy=  -0.460829804985E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.85298  -628.36590  -623.67018    -0.84826     0.23555    -1.93033
  Hartree     5.19595     5.26962     6.62302     0.23913     0.44604    -1.29775
  E(xc)    -439.68076  -439.66201  -439.59117     0.01508    -0.01976    -0.02508
  Local      21.14631    21.87526    18.77948    -0.37579    -1.36095     2.22132
  n-local   377.26901   377.26901   377.26901     0.00000     0.00000     0.00000
  augment    17.16689    17.16689    17.16689     0.00000     0.00000     0.00000
  Kinetic   622.75630   622.78778   619.80614    -0.39287     0.42702     0.81588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08923     8.42915     8.47169    -1.36271    -0.27210    -0.21596
  in kB       3.16801     2.64675     2.66011    -0.42789    -0.08544    -0.06781
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.97 kB
  Total+kin.     4.990       4.912       5.007      -0.380      -0.064       0.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07459289 eV

  energy  without entropy=     -460.82980499  energy(sigma->0) =     -460.95219894
 
 d Force =-0.3613298E-01[-0.563E-01,-0.160E-01]  d Energy =-0.3612440E-01-0.858E-05
 d Force =-0.7873558E-01[-0.123E+00,-0.347E-01]  d Ewald  =-0.7873439E-01-0.119E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.074593  see above
  kinetic energy EKIN   =        10.202965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.00 K)
  nose potential ES     =       -10.475744
  nose kinetic   EPS    =         0.002550
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344822 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5887
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        803.67        795.59

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9224: real time    6.3274


--------------------------------------- Iteration   1588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6138: real time    1.6140
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7886: real time    1.8312

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.3961604E-01  (-0.1295310E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0635884 magnetization 

  free energy =  -0.461034976834E+03  energy without entropy=  -0.460789219447E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0485: real time    1.0487
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2375: real time    1.2596

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1149605E-04  (-0.1148632E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0636001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6484
  0.6484

  free energy =  -0.461034988330E+03  energy without entropy=  -0.460789232386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0399: real time    1.0402
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1657: real time    1.1826

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9125733E-07  (-0.2026227E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0636001 magnetization 

  free energy =  -0.461034988421E+03  energy without entropy=  -0.460789230917E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2965
    FORHAR:  cpu time    0.2261: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.81821  -628.35618  -623.62669    -0.80866     0.18663    -1.92065
  Hartree     5.22382     5.28492     6.63013     0.26813     0.45846    -1.30467
  E(xc)    -439.68472  -439.67140  -439.59971     0.01505    -0.02143    -0.02331
  Local      21.05698    21.78584    18.80190    -0.42210    -1.44302     2.25735
  n-local   377.31438   377.31438   377.31438     0.00000     0.00000     0.00000
  augment    17.16815    17.16815    17.16815     0.00000     0.00000     0.00000
  Kinetic   622.72841   622.93696   619.75643    -0.37760     0.44685     0.76106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07731     8.55118     8.53310    -1.32517    -0.37250    -0.23022
  in kB       3.16427     2.68507     2.67939    -0.41610    -0.11697    -0.07229
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.97 kB
  Total+kin.     4.974       4.930       5.011      -0.370      -0.079       0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03498842 eV

  energy  without entropy=     -460.78923092  energy(sigma->0) =     -460.91210967
 
 d Force =-0.3964736E-01[-0.595E-01,-0.198E-01]  d Energy =-0.3960447E-01-0.429E-04
 d Force =-0.8796904E-01[-0.132E+00,-0.444E-01]  d Ewald  =-0.8796761E-01-0.143E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.034988  see above
  kinetic energy EKIN   =        10.120142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.43 K)
  nose potential ES     =       -10.434148
  nose kinetic   EPS    =         0.004703
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344292 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5704
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        803.48        795.16

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1814: real time    6.6664


--------------------------------------- Iteration   1589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6007: real time    1.6009
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7757: real time    1.8129

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4210189E-01  (-0.1261460E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0637565 magnetization 

  free energy =  -0.460992886444E+03  energy without entropy=  -0.460746019056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0696: real time    1.0700
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2751

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7733775E-05  (-0.7728032E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0637748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110

  free energy =  -0.460992894178E+03  energy without entropy=  -0.460746023996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1106
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9287: real time    0.9289
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0465: real time    1.0681

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3957484E-07  (-0.1402191E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0637748 magnetization 

  free energy =  -0.460992894218E+03  energy without entropy=  -0.460746025858E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.77288  -628.34492  -623.58782    -0.76181     0.14350    -1.91166
  Hartree     5.25352     5.30535     6.63391     0.29705     0.47004    -1.30964
  E(xc)    -439.68927  -439.68172  -439.60806     0.01498    -0.02305    -0.02150
  Local      20.96125    21.68090    18.83122    -0.46980    -1.52316     2.29421
  n-local   377.36435   377.36435   377.36435     0.00000     0.00000     0.00000
  augment    17.16960    17.16960    17.16960     0.00000     0.00000     0.00000
  Kinetic   622.69410   623.09676   619.71261    -0.35949     0.46670     0.70798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06918     8.67883     8.60432    -1.27907    -0.46598    -0.24061
  in kB       3.16172     2.72515     2.70175    -0.40163    -0.14632    -0.07555
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.97 kB
  Total+kin.     4.958       4.947       5.014      -0.359      -0.092       0.062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99289422 eV

  energy  without entropy=     -460.74602586  energy(sigma->0) =     -460.86946004
 
 d Force =-0.4210636E-01[-0.617E-01,-0.225E-01]  d Energy =-0.4209420E-01-0.122E-04
 d Force =-0.9544550E-01[-0.138E+00,-0.525E-01]  d Ewald  =-0.9544358E-01-0.191E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.992894  see above
  kinetic energy EKIN   =        10.023381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.42 K)
  nose potential ES     =       -10.381096
  nose kinetic   EPS    =         0.006963
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343647 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5706
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        803.48        795.59

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0679: real time    6.4545


--------------------------------------- Iteration   1590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1223
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5181: real time    1.5183
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6931: real time    1.7359

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4346511E-01  (-0.1241124E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0639497 magnetization 

  free energy =  -0.460949429065E+03  energy without entropy=  -0.460701325393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0617: real time    1.0620
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2477: real time    1.2678

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7125986E-05  (-0.7108827E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0639667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6408
  0.6408

  free energy =  -0.460949436191E+03  energy without entropy=  -0.460701330763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1151
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    0.8940: real time    0.8942
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0211: real time    1.0384

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4000049E-07  (-0.1394455E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0639667 magnetization 

  free energy =  -0.460949436231E+03  energy without entropy=  -0.460701331533E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2967
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.71833  -628.33287  -623.55345    -0.70787     0.10616    -1.90333
  Hartree     5.28711     5.32881     6.63572     0.32573     0.48058    -1.31257
  E(xc)    -439.69399  -439.69295  -439.61594     0.01486    -0.02467    -0.01962
  Local      20.85800    21.56455    18.86546    -0.51875    -1.60038     2.33122
  n-local   377.42289   377.42289   377.42289     0.00000     0.00000     0.00000
  augment    17.17118    17.17118    17.17118     0.00000     0.00000     0.00000
  Kinetic   622.65284   623.26503   619.67539    -0.33855     0.48652     0.65652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06819     8.81514     8.68975    -1.22458    -0.55179    -0.24778
  in kB       3.16141     2.76795     2.72858    -0.38452    -0.17326    -0.07780
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.97 kB
  Total+kin.     4.942       4.964       5.017      -0.345      -0.103       0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94943623 eV

  energy  without entropy=     -460.70133153  energy(sigma->0) =     -460.82538388
 
 d Force =-0.4349402E-01[-0.628E-01,-0.242E-01]  d Energy =-0.4345799E-01-0.360E-04
 d Force =-0.1009730E+00[-0.143E+00,-0.586E-01]  d Ewald  =-0.1009706E+00-0.239E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.949436  see above
  kinetic energy EKIN   =         9.916483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.10 K)
  nose potential ES     =       -10.318975
  nose kinetic   EPS    =         0.008962
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342965 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3752: real time    0.5629
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6404.02 KBytes
  max/ min on nodes  :        803.59        796.09

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9515: real time    6.3421


--------------------------------------- Iteration   1591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5642: real time    1.5646
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7399: real time    1.7826

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4377462E-01  (-0.1235926E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641539 magnetization 

  free energy =  -0.460905661575E+03  energy without entropy=  -0.460656217060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.0685: real time    1.0690
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6202639E-05  (-0.6203397E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  0.7779

  free energy =  -0.460905667778E+03  energy without entropy=  -0.460656223031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9394: real time    0.9399
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0558: real time    1.0802

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1788931E-07  (-0.1073035E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641761 magnetization 

  free energy =  -0.460905667796E+03  energy without entropy=  -0.460656223677E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3337: real time    0.3342
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65603  -628.32072  -623.52349    -0.64706     0.07456    -1.89561
  Hartree     5.32191     5.35637     6.63447     0.35416     0.48997    -1.31338
  E(xc)    -439.69847  -439.70485  -439.62340     0.01467    -0.02630    -0.01763
  Local      20.75109    21.43744    18.90542    -0.56883    -1.67372     2.36767
  n-local   377.48052   377.48052   377.48052     0.00000     0.00000     0.00000
  augment    17.17291    17.17291    17.17291     0.00000     0.00000     0.00000
  Kinetic   622.60411   623.44035   619.64442    -0.31486     0.50592     0.60690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06456     8.95053     8.77936    -1.16192    -0.62958    -0.25206
  in kB       3.16027     2.81046     2.75672    -0.36484    -0.19769    -0.07915
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.97 kB
  Total+kin.     4.925       4.979       5.019      -0.328      -0.112       0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90566780 eV

  energy  without entropy=     -460.65622368  energy(sigma->0) =     -460.78094574
 
 d Force =-0.4378382E-01[-0.628E-01,-0.248E-01]  d Energy =-0.4376844E-01-0.154E-04
 d Force =-0.1044294E+00[-0.146E+00,-0.627E-01]  d Ewald  =-0.1044259E+00-0.352E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2307


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.905668  see above
  kinetic energy EKIN   =         9.803465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.59 K)
  nose potential ES     =       -10.250421
  nose kinetic   EPS    =         0.010396
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342228 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5614
    FEWALD:  cpu time    0.0237: real time    0.0247

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        803.59        796.17

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0384: real time    6.4942


--------------------------------------- Iteration   1592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1246
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6034: real time    1.6046
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7792: real time    1.8241

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4298116E-01  (-0.1232735E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0643761 magnetization 

  free energy =  -0.460862686622E+03  energy without entropy=  -0.460611823603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1153
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.0714: real time    1.0718
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6488108E-05  (-0.6484891E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0643953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.460862693110E+03  energy without entropy=  -0.460611831539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8949: real time    0.8951
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0230: real time    1.0381

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2218894E-07  (-0.1112486E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0643953 magnetization 

  free energy =  -0.460862693132E+03  energy without entropy=  -0.460611830767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.58750  -628.30914  -623.49786    -0.57960     0.04861    -1.88838
  Hartree     5.35973     5.38568     6.63141     0.38210     0.49806    -1.31199
  E(xc)    -439.70247  -439.71710  -439.63079     0.01437    -0.02799    -0.01554
  Local      20.63977    21.30406    18.94937    -0.61983    -1.74241     2.40282
  n-local   377.54123   377.54123   377.54123     0.00000     0.00000     0.00000
  augment    17.17471    17.17471    17.17471     0.00000     0.00000     0.00000
  Kinetic   622.54745   623.62025   619.62025    -0.28843     0.52497     0.55881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06143     9.08820     8.87683    -1.09138    -0.69875    -0.25428
  in kB       3.15928     2.85369     2.78732    -0.34269    -0.21941    -0.07984
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.97 kB
  Total+kin.     4.909       4.994       5.021      -0.310      -0.119       0.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86269313 eV

  energy  without entropy=     -460.61183077  energy(sigma->0) =     -460.73726195
 
 d Force =-0.4298184E-01[-0.616E-01,-0.244E-01]  d Energy =-0.4297466E-01-0.717E-05
 d Force =-0.1057479E+00[-0.147E+00,-0.647E-01]  d Ewald  =-0.1057438E+00-0.410E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2418


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.862693  see above
  kinetic energy EKIN   =         9.688380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.01 K)
  nose potential ES     =       -10.178224
  nose kinetic   EPS    =         0.011062
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341475 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.6063
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        803.12        796.05

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0462: real time    6.5105


--------------------------------------- Iteration   1593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5597: real time    1.5605
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7349: real time    1.7752

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4117898E-01  (-0.1205708E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646003 magnetization 

  free energy =  -0.460821514129E+03  energy without entropy=  -0.460569189417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0605: real time    1.0608
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5863523E-05  (-0.5860577E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.460821519992E+03  energy without entropy=  -0.460569193723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1136
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    0.8615: real time    0.8618
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9915: real time    1.0073

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1367471E-07  (-0.1019910E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646191 magnetization 

  free energy =  -0.460821520006E+03  energy without entropy=  -0.460569194126E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2261: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.51435  -628.29869  -623.47651    -0.50578     0.02815    -1.88149
  Hartree     5.39806     5.41748     6.62547     0.40955     0.50470    -1.30821
  E(xc)    -439.70594  -439.72947  -439.63840     0.01392    -0.02967    -0.01340
  Local      20.52768    21.16559    18.99813    -0.67172    -1.80552     2.43580
  n-local   377.59789   377.59789   377.59789     0.00000     0.00000     0.00000
  augment    17.17654    17.17654    17.17654     0.00000     0.00000     0.00000
  Kinetic   622.48268   623.80274   619.60239    -0.25930     0.54327     0.51234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05106     9.22059     8.97402    -1.01332    -0.75907    -0.25496
  in kB       3.15603     2.89526     2.81784    -0.31818    -0.23835    -0.08006
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.97 kB
  Total+kin.     4.891       5.007       5.022      -0.289      -0.124       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82152001 eV

  energy  without entropy=     -460.56919413  energy(sigma->0) =     -460.69535707
 
 d Force =-0.4119020E-01[-0.596E-01,-0.228E-01]  d Energy =-0.4117313E-01-0.171E-04
 d Force =-0.1049443E+00[-0.145E+00,-0.646E-01]  d Ewald  =-0.1049398E+00-0.452E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.821520  see above
  kinetic energy EKIN   =         9.575115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.49 K)
  nose potential ES     =       -10.105223
  nose kinetic   EPS    =         0.010880
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340747 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.6435
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        803.32        796.33

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9544: real time    6.4065


--------------------------------------- Iteration   1594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1492
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5662: real time    1.5665
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7423: real time    1.8112

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3845857E-01  (-0.1109090E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0648220 magnetization 

  free energy =  -0.460783061417E+03  energy without entropy=  -0.460529261954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1254
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0493: real time    1.0495
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2703

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5997532E-05  (-0.6020453E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0648412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  0.7351

  free energy =  -0.460783067415E+03  energy without entropy=  -0.460529266355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1311
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8621: real time    0.8622
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9846: real time    1.0213

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3915329E-07  (-0.9808783E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0648412 magnetization 

  free energy =  -0.460783067454E+03  energy without entropy=  -0.460529266457E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.43820  -628.28986  -623.45942    -0.42588     0.01301    -1.87472
  Hartree     5.43829     5.44962     6.61805     0.43631     0.50980    -1.30203
  E(xc)    -439.70907  -439.74187  -439.64639     0.01331    -0.03130    -0.01127
  Local      20.41454    21.02634    19.04971    -0.72427    -1.86242     2.46606
  n-local   377.65765   377.65765   377.65765     0.00000     0.00000     0.00000
  augment    17.17834    17.17834    17.17834     0.00000     0.00000     0.00000
  Kinetic   622.40973   623.98535   619.59115    -0.22766     0.56087     0.46704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03978     9.35408     9.07759    -0.92820    -0.81003    -0.25492
  in kB       3.15249     2.93718     2.85036    -0.29145    -0.25435    -0.08005
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.97 kB
  Total+kin.     4.874       5.022       5.025      -0.265      -0.127       0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78306745 eV

  energy  without entropy=     -460.52926646  energy(sigma->0) =     -460.65616696
 
 d Force =-0.3847923E-01[-0.566E-01,-0.204E-01]  d Energy =-0.3845255E-01-0.267E-04
 d Force =-0.1020832E+00[-0.142E+00,-0.624E-01]  d Ewald  =-0.1020777E+00-0.543E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2360


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.783067  see above
  kinetic energy EKIN   =         9.467313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.14 K)
  nose potential ES     =       -10.034212
  nose kinetic   EPS    =         0.009899
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340067 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5993
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        803.36        795.78

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9605: real time    6.4541


--------------------------------------- Iteration   1595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5681: real time    1.5688
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7440: real time    1.7878

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3490641E-01  (-0.1014104E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0650397 magnetization 

  free energy =  -0.460748161007E+03  energy without entropy=  -0.460492911803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2718

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6033688E-05  (-0.6004315E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0650577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5765
  0.5765

  free energy =  -0.460748167041E+03  energy without entropy=  -0.460492916055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9294: real time    0.9297
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0590: real time    1.0756

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9737960E-08  (-0.1218212E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0650577 magnetization 

  free energy =  -0.460748167051E+03  energy without entropy=  -0.460492916274E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.36063  -628.28299  -623.44659    -0.34025     0.00297    -1.86787
  Hartree     5.47826     5.48285     6.60799     0.46237     0.51327    -1.29338
  E(xc)    -439.71216  -439.75435  -439.65466     0.01250    -0.03281    -0.00922
  Local      20.30358    20.88741    19.10498    -0.77747    -1.91238     2.49298
  n-local   377.71275   377.71275   377.71275     0.00000     0.00000     0.00000
  augment    17.18007    17.18007    17.18007     0.00000     0.00000     0.00000
  Kinetic   622.32899   624.16603   619.58584    -0.19367     0.57750     0.42273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01936     9.48027     9.17889    -0.83651    -0.85146    -0.25477
  in kB       3.14607     2.97680     2.88217    -0.26266    -0.26736    -0.08000
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.97 kB
  Total+kin.     4.856       5.036       5.029      -0.240      -0.128       0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74816705 eV

  energy  without entropy=     -460.49291627  energy(sigma->0) =     -460.62054166
 
 d Force =-0.3492622E-01[-0.528E-01,-0.171E-01]  d Energy =-0.3490040E-01-0.258E-04
 d Force =-0.9727512E-01[-0.136E+00,-0.582E-01]  d Ewald  =-0.9726892E-01-0.619E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.748167  see above
  kinetic energy EKIN   =         9.368294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.07 K)
  nose potential ES     =        -9.967851
  nose kinetic   EPS    =         0.008277
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339447 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.5812
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        802.70        795.82

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0448: real time    6.4406


--------------------------------------- Iteration   1596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5772: real time    1.5774
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7535: real time    1.7899

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3069879E-01  (-0.1006669E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0652533 magnetization 

  free energy =  -0.460717468250E+03  energy without entropy=  -0.460460829806E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7099879E-05  (-0.7099474E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0652686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.6950

  free energy =  -0.460717475350E+03  energy without entropy=  -0.460460835057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1202
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8658: real time    0.8662
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9931: real time    1.0148

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3826153E-07  (-0.1261982E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0652686 magnetization 

  free energy =  -0.460717475388E+03  energy without entropy=  -0.460460835050E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.28324  -628.27831  -623.43798    -0.24925    -0.00220    -1.86067
  Hartree     5.51925     5.51505     6.59650     0.48776     0.51505    -1.28224
  E(xc)    -439.71549  -439.76698  -439.66299     0.01150    -0.03421    -0.00724
  Local      20.19441    20.75291    19.16234    -0.83136    -1.95487     2.51596
  n-local   377.76061   377.76061   377.76061     0.00000     0.00000     0.00000
  augment    17.18175    17.18175    17.18175     0.00000     0.00000     0.00000
  Kinetic   622.24102   624.34244   619.58623    -0.15747     0.59319     0.37897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98682     9.59599     9.27497    -0.73882    -0.88304    -0.25523
  in kB       3.13586     3.01313     2.91234    -0.23199    -0.27727    -0.08014
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.97 kB
  Total+kin.     4.837       5.049       5.032      -0.213      -0.127      -0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71747539 eV

  energy  without entropy=     -460.46083505  energy(sigma->0) =     -460.58915522
 
 d Force =-0.3069317E-01[-0.484E-01,-0.130E-01]  d Energy =-0.3069166E-01-0.151E-05
 d Force =-0.9069439E-01[-0.129E+00,-0.521E-01]  d Ewald  =-0.9068760E-01-0.679E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.717475  see above
  kinetic energy EKIN   =         9.280918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.35 K)
  nose potential ES     =        -9.908585
  nose kinetic   EPS    =         0.006263
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338879 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3782: real time    0.5921
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        802.11        796.45

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0056: real time    6.4051


--------------------------------------- Iteration   1597(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5959: real time    1.5961
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7718: real time    1.8115

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2586872E-01  (-0.1088853E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0654548 magnetization 

  free energy =  -0.460691606630E+03  energy without entropy=  -0.460433673388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0487: real time    1.0489
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2384: real time    1.2587

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1112892E-04  (-0.1112813E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0654645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.460691617759E+03  energy without entropy=  -0.460433683035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1134
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9295: real time    0.9300
       DOS:  cpu time    0.0022: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time    1.0551: real time    1.0823

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8212510E-07  (-0.1883607E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0654645 magnetization 

  free energy =  -0.460691617842E+03  energy without entropy=  -0.460433682471E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.20750  -628.27590  -623.43361    -0.15328    -0.00275    -1.85284
  Hartree     5.55909     5.54701     6.58261     0.51233     0.51497    -1.26853
  E(xc)    -439.71919  -439.77982  -439.67108     0.01032    -0.03547    -0.00531
  Local      20.09011    20.62371    19.22251    -0.88579    -1.98924     2.53435
  n-local   377.80899   377.80899   377.80899     0.00000     0.00000     0.00000
  augment    17.18330    17.18330    17.18330     0.00000     0.00000     0.00000
  Kinetic   622.14661   624.51249   619.59156    -0.11922     0.60768     0.33565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94993     9.70830     9.37279    -0.63564    -0.90481    -0.25668
  in kB       3.12427     3.04840     2.94305    -0.19959    -0.28411    -0.08060
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.97 kB
  Total+kin.     4.820       5.064       5.038      -0.183      -0.124      -0.017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69161784 eV

  energy  without entropy=     -460.43368247  energy(sigma->0) =     -460.56265016
 
 d Force =-0.2586432E-01[-0.434E-01,-0.837E-02]  d Energy =-0.2585755E-01-0.677E-05
 d Force =-0.8252903E-01[-0.121E+00,-0.445E-01]  d Ewald  =-0.8252160E-01-0.744E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.691618  see above
  kinetic energy EKIN   =         9.207626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.08 K)
  nose potential ES     =        -9.858569
  nose kinetic   EPS    =         0.004151
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338410 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5594
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.15        796.45

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0555: real time    6.4406


--------------------------------------- Iteration   1598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5826: real time    1.5829
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7579: real time    1.8013

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2063936E-01  (-0.1095879E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656356 magnetization 

  free energy =  -0.460670978398E+03  energy without entropy=  -0.460411874828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0501: real time    1.0503
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2637

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7146859E-05  (-0.7153076E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7404
  0.7404

  free energy =  -0.460670985545E+03  energy without entropy=  -0.460411879961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    0.9179: real time    0.9181
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0422: real time    1.0646

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4405774E-07  (-0.1169536E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656450 magnetization 

  free energy =  -0.460670985589E+03  energy without entropy=  -0.460411880038E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.13482  -628.27575  -623.43344    -0.05276     0.00105    -1.84408
  Hartree     5.59941     5.57657     6.56764     0.53601     0.51302    -1.25230
  E(xc)    -439.72317  -439.79276  -439.67866     0.00900    -0.03660    -0.00334
  Local      19.98962    20.50370    19.28376    -0.94071    -2.01520     2.54771
  n-local   377.85293   377.85293   377.85293     0.00000     0.00000     0.00000
  augment    17.18474    17.18474    17.18474     0.00000     0.00000     0.00000
  Kinetic   622.04694   624.67406   619.60148    -0.07915     0.62101     0.29245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.90417     9.81200     9.46696    -0.52761    -0.91672    -0.25956
  in kB       3.10990     3.08096     2.97262    -0.16567    -0.28785    -0.08150
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.98 kB
  Total+kin.     4.803       5.079       5.046      -0.153      -0.119      -0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67098559 eV

  energy  without entropy=     -460.41188004  energy(sigma->0) =     -460.54143281
 
 d Force =-0.2062533E-01[-0.380E-01,-0.321E-02]  d Energy =-0.2063225E-01 0.693E-05
 d Force =-0.7300820E-01[-0.111E+00,-0.353E-01]  d Ewald  =-0.7300025E-01-0.795E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.670986  see above
  kinetic energy EKIN   =         9.150320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.30 K)
  nose potential ES     =        -9.819613
  nose kinetic   EPS    =         0.002245
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338033 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3786: real time    0.5724
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.73        797.34

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0400: real time    6.4273


--------------------------------------- Iteration   1599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5820: real time    1.5826
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7575: real time    1.7949

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1506188E-01  (-0.1167737E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0657926 magnetization 

  free energy =  -0.460655923668E+03  energy without entropy=  -0.460395797264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0585: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2373: real time    1.2638

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8778256E-05  (-0.8761685E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0658001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  0.6590

  free energy =  -0.460655932446E+03  energy without entropy=  -0.460395806129E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1056: real time    0.1286
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9445: real time    0.9450
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0787: real time    1.1027

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4866070E-07  (-0.1561907E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0658001 magnetization 

  free energy =  -0.460655932494E+03  energy without entropy=  -0.460395805409E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.06647  -628.27772  -623.43745     0.05182     0.00891    -1.83407
  Hartree     5.63758     5.60500     6.55033     0.55877     0.50935    -1.23336
  E(xc)    -439.72717  -439.80544  -439.68550     0.00760    -0.03760    -0.00127
  Local      19.89621    20.39292    19.34714    -0.99604    -2.03260     2.55537
  n-local   377.89179   377.89179   377.89179     0.00000     0.00000     0.00000
  augment    17.18595    17.18595    17.18595     0.00000     0.00000     0.00000
  Kinetic   621.94327   624.82518   619.61487    -0.03749     0.63298     0.24928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84966     9.90619     9.55566    -0.41535    -0.91896    -0.26404
  in kB       3.09279     3.11054     3.00047    -0.13042    -0.28855    -0.08291
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.98 kB
  Total+kin.     4.786       5.095       5.056      -0.120      -0.113      -0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65593249 eV

  energy  without entropy=     -460.39580541  energy(sigma->0) =     -460.52586895
 
 d Force =-0.1507539E-01[-0.324E-01, 0.222E-02]  d Energy =-0.1505309E-01-0.223E-04
 d Force =-0.6238296E-01[-0.997E-01,-0.250E-01]  d Ewald  =-0.6237450E-01-0.846E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.655932  see above
  kinetic energy EKIN   =         9.110444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.06 K)
  nose potential ES     =        -9.793130
  nose kinetic   EPS    =         0.000818
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337800 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5546
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        802.50        796.84

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0494: real time    6.4421


--------------------------------------- Iteration   1600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1273
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5601: real time    1.5604
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7354: real time    1.7859

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.9363282E-02  (-0.1215036E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0659186 magnetization 

  free energy =  -0.460646569164E+03  energy without entropy=  -0.460385589803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0604: real time    0.0609
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6931304E-05  (-0.6914044E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0659254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.460646576095E+03  energy without entropy=  -0.460385593755E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8718: real time    0.8720
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9945: real time    1.0137

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3802188E-07  (-0.1221816E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0659254 magnetization 

  free energy =  -0.460646576133E+03  energy without entropy=  -0.460385594763E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.00362  -628.28154  -623.44559     0.15993     0.02054    -1.82247
  Hartree     5.67542     5.62982     6.53214     0.58054     0.50397    -1.21183
  E(xc)    -439.73084  -439.81721  -439.69147     0.00613    -0.03847     0.00091
  Local      19.80836    20.29520    19.41091    -1.05169    -2.04130     2.55706
  n-local   377.91821   377.91821   377.91821     0.00000     0.00000     0.00000
  augment    17.18693    17.18693    17.18693     0.00000     0.00000     0.00000
  Kinetic   621.83741   624.96372   619.63114     0.00551     0.64372     0.20586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78037     9.98364     9.63079    -0.29957    -0.91154    -0.27046
  in kB       3.07103     3.13486     3.02406    -0.09406    -0.28622    -0.08493
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.98 kB
  Total+kin.     4.769       5.111       5.065      -0.086      -0.104      -0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64657613 eV

  energy  without entropy=     -460.38559476  energy(sigma->0) =     -460.51608545
 
 d Force =-0.9364522E-02[-0.267E-01, 0.795E-02]  d Energy =-0.9356361E-02-0.816E-05
 d Force =-0.5090254E-01[-0.880E-01,-0.138E-01]  d Ewald  =-0.5089379E-01-0.875E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.646576  see above
  kinetic energy EKIN   =         9.088931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.39 K)
  nose potential ES     =        -9.780105
  nose kinetic   EPS    =         0.000076
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337674 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5818
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.91 KBytes
  max/ min on nodes  :        801.84        796.72

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9692: real time    6.3727


--------------------------------------- Iteration   1601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1207
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5600: real time    1.5603
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7350: real time    1.7763

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3719800E-02  (-0.1341443E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0660176 magnetization 

  free energy =  -0.460642856295E+03  energy without entropy=  -0.460381196184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0594: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6377521E-05  (-0.6377742E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0660237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866

  free energy =  -0.460642862673E+03  energy without entropy=  -0.460381201592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8517: real time    0.8519
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9782: real time    0.9978

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4029653E-07  (-0.1104753E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0660237 magnetization 

  free energy =  -0.460642862713E+03  energy without entropy=  -0.460381200699E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.94728  -628.28685  -623.45778     0.27101     0.03562    -1.80897
  Hartree     5.71076     5.65250     6.51203     0.60134     0.49688    -1.18772
  E(xc)    -439.73388  -439.82727  -439.69646     0.00460    -0.03921     0.00315
  Local      19.72862    20.20990    19.47594    -1.10759    -2.04113     2.55239
  n-local   377.94302   377.94302   377.94302     0.00000     0.00000     0.00000
  augment    17.18768    17.18768    17.18768     0.00000     0.00000     0.00000
  Kinetic   621.73121   625.08813   619.64929     0.04952     0.65305     0.16228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70863    10.05561     9.70223    -0.18112    -0.89478    -0.27887
  in kB       3.04851     3.15746     3.04650    -0.05687    -0.28096    -0.08757
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.99 kB
  Total+kin.     4.755       5.128       5.077      -0.051      -0.093      -0.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64286271 eV

  energy  without entropy=     -460.38120070  energy(sigma->0) =     -460.51203171
 
 d Force =-0.3736018E-02[-0.211E-01, 0.136E-01]  d Energy =-0.3713420E-02-0.226E-04
 d Force =-0.3884276E-01[-0.758E-01,-0.185E-02]  d Ewald  =-0.3883373E-01-0.903E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.642863  see above
  kinetic energy EKIN   =         9.086113
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.30 K)
  nose potential ES     =        -9.781070
  nose kinetic   EPS    =         0.000134
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337686 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3755: real time    0.5749
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6394.14 KBytes
  max/ min on nodes  :        801.41        796.60

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9357: real time    6.3213


--------------------------------------- Iteration   1602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5588: real time    1.5596
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7345: real time    1.7722

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1696049E-02  (-0.1369734E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660945 magnetization 

  free energy =  -0.460644558722E+03  energy without entropy=  -0.460382393365E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0462: real time    1.0465
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2330: real time    1.2589

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6720294E-05  (-0.6694447E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394

  free energy =  -0.460644565442E+03  energy without entropy=  -0.460382398809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8878: real time    0.8882
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0155: real time    1.0335

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4230105E-07  (-0.1223968E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0660985 magnetization 

  free energy =  -0.460644565484E+03  energy without entropy=  -0.460382399766E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89833  -628.29321  -623.47392     0.38442     0.05385    -1.79324
  Hartree     5.74516     5.67089     6.49122     0.62107     0.48824    -1.16105
  E(xc)    -439.73611  -439.83484  -439.70040     0.00297    -0.03978     0.00538
  Local      19.65554    20.14000    19.54076    -1.16353    -2.03230     2.54104
  n-local   377.95559   377.95559   377.95559     0.00000     0.00000     0.00000
  augment    17.18827    17.18827    17.18827     0.00000     0.00000     0.00000
  Kinetic   621.62648   625.19706   619.66864     0.09419     0.66115     0.11837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62510    10.11226     9.75866    -0.06090    -0.86884    -0.28949
  in kB       3.02228     3.17524     3.06421    -0.01912    -0.27282    -0.09090
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.99 kB
  Total+kin.     4.740       5.145       5.088      -0.015      -0.081      -0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64456548 eV

  energy  without entropy=     -460.38239977  energy(sigma->0) =     -460.51348263
 
 d Force = 0.1696316E-02[-0.158E-01, 0.192E-01]  d Energy = 0.1702771E-02-0.646E-05
 d Force =-0.2646264E-01[-0.634E-01, 0.105E-01]  d Ewald  =-0.2645383E-01-0.881E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.644565  see above
  kinetic energy EKIN   =         9.101855
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.79 K)
  nose potential ES     =        -9.796092
  nose kinetic   EPS    =         0.001002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337801 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5731
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        802.07        796.05

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9818: real time    6.3803


--------------------------------------- Iteration   1603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4678: real time    1.4682
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6436: real time    1.6830

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.6865138E-02  (-0.1237949E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0661482 magnetization 

  free energy =  -0.460651430580E+03  energy without entropy=  -0.460388928110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0454: real time    1.0459
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2358: real time    1.2582

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4329427E-05  (-0.4315059E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0661416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335

  free energy =  -0.460651434909E+03  energy without entropy=  -0.460388934543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8263: real time    0.8266
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9513: real time    0.9673

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1579792E-08  (-0.8297622E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0661416 magnetization 

  free energy =  -0.460651434911E+03  energy without entropy=  -0.460388932973E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0597
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.85746  -628.30008  -623.49391     0.49948     0.07487    -1.77497
  Hartree     5.77658     5.68641     6.46871     0.63965     0.47803    -1.13175
  E(xc)    -439.73753  -439.83941  -439.70320     0.00123    -0.04014     0.00750
  Local      19.59139    20.08454    19.60614    -1.21938    -2.01485     2.52269
  n-local   377.97328   377.97328   377.97328     0.00000     0.00000     0.00000
  augment    17.18860    17.18860    17.18860     0.00000     0.00000     0.00000
  Kinetic   621.52505   625.28910   619.68841     0.13912     0.66789     0.07426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54840    10.17094     9.81653     0.06011    -0.83419    -0.30227
  in kB       2.99819     3.19367     3.08239     0.01887    -0.26194    -0.09491
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.00 kB
  Total+kin.     4.732       5.166       5.103       0.021      -0.067      -0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65143491 eV

  energy  without entropy=     -460.38893297  energy(sigma->0) =     -460.52018394
 
 d Force = 0.6831348E-02[-0.108E-01, 0.244E-01]  d Energy = 0.6869426E-02-0.381E-04
 d Force =-0.1400883E-01[-0.510E-01, 0.230E-01]  d Ewald  =-0.1400008E-01-0.875E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.651435  see above
  kinetic energy EKIN   =         9.135570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.84 K)
  nose potential ES     =        -9.824785
  nose kinetic   EPS    =         0.002586
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338065 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3791: real time    0.5233
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        802.23        796.37

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.8052: real time    6.1347


--------------------------------------- Iteration   1604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1216
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5409: real time    1.5413
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7165: real time    1.7579

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1148477E-01  (-0.1088010E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0661640 magnetization 

  free energy =  -0.460662919682E+03  energy without entropy=  -0.460400236518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2449: real time    1.2660

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4138620E-05  (-0.4115773E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0661582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750

  free energy =  -0.460662923821E+03  energy without entropy=  -0.460400239317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1252
    SETDIJ:  cpu time    0.0263: real time    0.0321
     EDDAV:  cpu time    0.8359: real time    0.8376
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9643: real time    0.9974

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1130820E-07  (-0.7773834E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0661582 magnetization 

  free energy =  -0.460662923832E+03  energy without entropy=  -0.460400240936E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.82523  -628.30690  -623.51762     0.61546     0.09835    -1.75386
  Hartree     5.80656     5.69723     6.44553     0.65700     0.46645    -1.09988
  E(xc)    -439.73818  -439.84081  -439.70470    -0.00060    -0.04025     0.00944
  Local      19.53462    20.04575    19.67072    -1.27489    -1.98911     2.49718
  n-local   377.98391   377.98391   377.98391     0.00000     0.00000     0.00000
  augment    17.18872    17.18872    17.18872     0.00000     0.00000     0.00000
  Kinetic   621.42855   625.36339   619.70825     0.18394     0.67344     0.02988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.46747    10.21980     9.86332     0.18092    -0.79112    -0.31724
  in kB       2.97278     3.20901     3.09708     0.05681    -0.24841    -0.09961
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.01 kB
  Total+kin.     4.725       5.189       5.119       0.058      -0.052      -0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66292383 eV

  energy  without entropy=     -460.40024094  energy(sigma->0) =     -460.53158238
 
 d Force = 0.1149409E-01[-0.635E-02, 0.293E-01]  d Energy = 0.1148892E-01 0.517E-05
 d Force =-0.1722615E-02[-0.389E-01, 0.354E-01]  d Ewald  =-0.1713951E-02-0.866E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.662924  see above
  kinetic energy EKIN   =         9.186148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.41 K)
  nose potential ES     =        -9.866316
  nose kinetic   EPS    =         0.004698
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338395 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5982
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        801.91        796.05

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9137: real time    6.3277


--------------------------------------- Iteration   1605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1210
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4211: real time    1.4215
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5971: real time    1.6376

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1554232E-01  (-0.1051864E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0661637 magnetization 

  free energy =  -0.460678466143E+03  energy without entropy=  -0.460415735791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0812: real time    1.0814
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2919

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3772012E-05  (-0.3766396E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0661504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7483
  0.7483

  free energy =  -0.460678469915E+03  energy without entropy=  -0.460415741230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8603: real time    0.8605
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9760: real time    1.0111

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1618810E-07  (-0.7585556E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0661504 magnetization 

  free energy =  -0.460678469931E+03  energy without entropy=  -0.460415739665E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.80198  -628.31302  -623.54493     0.73156     0.12392    -1.72964
  Hartree     5.83327     5.70490     6.42080     0.67309     0.45373    -1.06554
  E(xc)    -439.73815  -439.83931  -439.70475    -0.00247    -0.04016     0.01120
  Local      19.48697    20.02230    19.73507    -1.32986    -1.95556     2.46442
  n-local   377.97988   377.97988   377.97988     0.00000     0.00000     0.00000
  augment    17.18865    17.18865    17.18865     0.00000     0.00000     0.00000
  Kinetic   621.33902   625.41859   619.72792     0.22814     0.67779    -0.01462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37617    10.25050     9.89114     0.30046    -0.74028    -0.33419
  in kB       2.94411     3.21865     3.10581     0.09434    -0.23245    -0.10493
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      5.02 kB
  Total+kin.     4.718       5.209       5.132       0.095      -0.035      -0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67846993 eV

  energy  without entropy=     -460.41573966  energy(sigma->0) =     -460.54710480
 
 d Force = 0.1555587E-01[-0.251E-02, 0.336E-01]  d Energy = 0.1554610E-01 0.977E-05
 d Force = 0.1016556E-01[-0.272E-01, 0.475E-01]  d Ewald  = 0.1017399E-01-0.843E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2158


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.678470  see above
  kinetic energy EKIN   =         9.252007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.45 K)
  nose potential ES     =        -9.919436
  nose kinetic   EPS    =         0.007081
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338818 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3786: real time    0.5494
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6396.21 KBytes
  max/ min on nodes  :        801.84        795.90

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8183: real time    6.2120


--------------------------------------- Iteration   1606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6159: real time    1.6162
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7917: real time    1.8286

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1890431E-01  (-0.9446151E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0661336 magnetization 

  free energy =  -0.460697374221E+03  energy without entropy=  -0.460434705442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1152
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0450: real time    1.0452
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2333: real time    1.2545

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6330492E-05  (-0.6309507E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0661179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7228
  0.7228

  free energy =  -0.460697380552E+03  energy without entropy=  -0.460434712550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9060: real time    0.9064
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0389: real time    1.0603

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4472304E-07  (-0.1094057E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0661179 magnetization 

  free energy =  -0.460697380596E+03  energy without entropy=  -0.460434713401E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.78792  -628.31782  -623.57564     0.84692     0.15122    -1.70209
  Hartree     5.85852     5.70725     6.39580     0.68779     0.43991    -1.02875
  E(xc)    -439.73738  -439.83554  -439.70329    -0.00439    -0.03994     0.01286
  Local      19.44649    20.01646    19.79748    -1.38394    -1.91452     2.42426
  n-local   377.97052   377.97052   377.97052     0.00000     0.00000     0.00000
  augment    17.18838    17.18838    17.18838     0.00000     0.00000     0.00000
  Kinetic   621.25735   625.45434   619.74758     0.27129     0.68121    -0.05923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28446    10.27208     9.90933     0.41767    -0.68212    -0.35295
  in kB       2.91532     3.22543     3.11152     0.13115    -0.21418    -0.11083
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.03 kB
  Total+kin.     4.714       5.230       5.145       0.132      -0.017      -0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69738060 eV

  energy  without entropy=     -460.43471340  energy(sigma->0) =     -460.56604700
 
 d Force = 0.1892381E-01[ 0.557E-03, 0.373E-01]  d Energy = 0.1891067E-01 0.131E-04
 d Force = 0.2145279E-01[-0.162E-01, 0.591E-01]  d Ewald  = 0.2146044E-01-0.765E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.697381  see above
  kinetic energy EKIN   =         9.331137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.91 K)
  nose potential ES     =        -9.982521
  nose kinetic   EPS    =         0.009442
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339322 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.5698
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6395.98 KBytes
  max/ min on nodes  :        801.80        796.05

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0544: real time    6.4418


--------------------------------------- Iteration   1607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1229
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4572: real time    1.4575
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6330: real time    1.6751

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.2150594E-01  (-0.8009498E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0660802 magnetization 

  free energy =  -0.460718886491E+03  energy without entropy=  -0.460456360305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0696: real time    1.0699
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2862

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3857588E-05  (-0.3847155E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0660627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794

  free energy =  -0.460718890349E+03  energy without entropy=  -0.460456368237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8431: real time    0.8433
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9642: real time    0.9848

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1598937E-07  (-0.6980480E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0660627 magnetization 

  free energy =  -0.460718890365E+03  energy without entropy=  -0.460456366506E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.78305  -628.32069  -623.60960     0.96063     0.17988    -1.67099
  Hartree     5.88001     5.70635     6.36960     0.70101     0.42521    -0.98955
  E(xc)    -439.73576  -439.83027  -439.70031    -0.00633    -0.03961     0.01449
  Local      19.41523    20.02597    19.85856    -1.43676    -1.86655     2.37665
  n-local   377.95722   377.95722   377.95722     0.00000     0.00000     0.00000
  augment    17.18791    17.18791    17.18791     0.00000     0.00000     0.00000
  Kinetic   621.18510   625.46993   619.76735     0.31287     0.68365    -0.10371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19517    10.28492     9.91923     0.53143    -0.61743    -0.37311
  in kB       2.88728     3.22946     3.11463     0.16687    -0.19387    -0.11716
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.04 kB
  Total+kin.     4.713       5.251       5.158       0.169       0.001      -0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71889036 eV

  energy  without entropy=     -460.45636651  energy(sigma->0) =     -460.58762844
 
 d Force = 0.2151475E-01[ 0.287E-02, 0.402E-01]  d Energy = 0.2150977E-01 0.498E-05
 d Force = 0.3195218E-01[-0.606E-02, 0.700E-01]  d Ewald  = 0.3195944E-01-0.726E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.718890  see above
  kinetic energy EKIN   =         9.421118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.71 K)
  nose potential ES     =       -10.053616
  nose kinetic   EPS    =         0.011486
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339902 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5586
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6394.14 KBytes
  max/ min on nodes  :        801.91        795.66

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8391: real time    6.2136


--------------------------------------- Iteration   1608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5496: real time    1.5498
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7257: real time    1.7626

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2335830E-01  (-0.7664467E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0660031 magnetization 

  free energy =  -0.460742248652E+03  energy without entropy=  -0.460479921117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0584: real time    1.0589
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2349: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5040390E-05  (-0.5015512E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0659813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.6338

  free energy =  -0.460742253692E+03  energy without entropy=  -0.460479926424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8422: real time    0.8424
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9723: real time    0.9927

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2466732E-07  (-0.9143122E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0659813 magnetization 

  free energy =  -0.460742253717E+03  energy without entropy=  -0.460479927870E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.78722  -628.32102  -623.64664     1.07172     0.20950    -1.63617
  Hartree     5.89991     5.70034     6.34311     0.71268     0.40974    -0.94803
  E(xc)    -439.73310  -439.82424  -439.69593    -0.00827    -0.03919     0.01616
  Local      19.39064    20.05238    19.91716    -1.48788    -1.81231     2.32160
  n-local   377.93468   377.93468   377.93468     0.00000     0.00000     0.00000
  augment    17.18722    17.18722    17.18722     0.00000     0.00000     0.00000
  Kinetic   621.12303   625.46550   619.78744     0.35245     0.68553    -0.14810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10367    10.28336     9.91555     0.64071    -0.54673    -0.39453
  in kB       2.85855     3.22897     3.11348     0.20118    -0.17167    -0.12388
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.05 kB
  Total+kin.     4.712       5.269       5.168       0.204       0.021      -0.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74225372 eV

  energy  without entropy=     -460.47992787  energy(sigma->0) =     -460.61109079
 
 d Force = 0.2334992E-01[ 0.444E-02, 0.423E-01]  d Energy = 0.2336335E-01-0.134E-04
 d Force = 0.4152864E-01[ 0.312E-02, 0.799E-01]  d Ewald  = 0.4153547E-01-0.684E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.742254  see above
  kinetic energy EKIN   =         9.519252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.76 K)
  nose potential ES     =       -10.130502
  nose kinetic   EPS    =         0.012954
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340550 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5631
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6396.56 KBytes
  max/ min on nodes  :        802.38        795.90

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9333: real time    6.3079


--------------------------------------- Iteration   1609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.2712: real time    1.2717
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4467: real time    1.4859

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.2439160E-01  (-0.7197957E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0658940 magnetization 

  free energy =  -0.460766645295E+03  energy without entropy=  -0.460504540574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    1.0712: real time    1.0728
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2988869E-05  (-0.2962432E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0658740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.460766648283E+03  energy without entropy=  -0.460504547582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8492: real time    0.8494
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9711: real time    0.9930

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2141860E-08  (-0.6535222E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0658740 magnetization 

  free energy =  -0.460766648286E+03  energy without entropy=  -0.460504545915E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3338: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.80010  -628.31828  -623.68656     1.17919     0.23969    -1.59750
  Hartree     5.91658     5.69096     6.31565     0.72269     0.39381    -0.90423
  E(xc)    -439.72934  -439.81786  -439.69037    -0.01015    -0.03860     0.01786
  Local      19.37399    20.09334    19.97380    -1.53677    -1.75270     2.25920
  n-local   377.91737   377.91737   377.91737     0.00000     0.00000     0.00000
  augment    17.18633    17.18633    17.18633     0.00000     0.00000     0.00000
  Kinetic   621.07202   625.44088   619.80821     0.38954     0.68695    -0.19227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02535    10.28123     9.91293     0.74450    -0.47085    -0.41695
  in kB       2.83396     3.22830     3.11266     0.23377    -0.14785    -0.13092
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.06 kB
  Total+kin.     4.717       5.290       5.181       0.238       0.041      -0.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76664829 eV

  energy  without entropy=     -460.50454592  energy(sigma->0) =     -460.63559710
 
 d Force = 0.2434462E-01[ 0.507E-02, 0.436E-01]  d Energy = 0.2439457E-01-0.499E-04
 d Force = 0.5006266E-01[ 0.112E-01, 0.889E-01]  d Ewald  = 0.5006842E-01-0.576E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.766648  see above
  kinetic energy EKIN   =         9.622485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.97 K)
  nose potential ES     =       -10.210757
  nose kinetic   EPS    =         0.013655
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341265 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3749: real time    0.5718
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        802.11        796.13

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.6573: real time    6.0329


--------------------------------------- Iteration   1610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4444: real time    1.4448
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6204: real time    1.6590

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.2451664E-01  (-0.7265236E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0657702 magnetization 

  free energy =  -0.460791164920E+03  energy without entropy=  -0.460529283550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0687: real time    1.0691
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3351098E-05  (-0.3314959E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0657535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  0.6258

  free energy =  -0.460791168271E+03  energy without entropy=  -0.460529287523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1201
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8214: real time    0.8217
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9351: real time    0.9706

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1530680E-08  (-0.6924743E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0657535 magnetization 

  free energy =  -0.460791168269E+03  energy without entropy=  -0.460529288513E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.82122  -628.31201  -623.72918     1.28202     0.27006    -1.55491
  Hartree     5.93153     5.67687     6.28787     0.73088     0.37754    -0.85828
  E(xc)    -439.72460  -439.81130  -439.68388    -0.01192    -0.03779     0.01954
  Local      19.36343    20.14937    20.02767    -1.58293    -1.68854     2.18960
  n-local   377.89572   377.89572   377.89572     0.00000     0.00000     0.00000
  augment    17.18532    17.18532    17.18532     0.00000     0.00000     0.00000
  Kinetic   621.03207   625.39730   619.83031     0.42376     0.68826    -0.23613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95076    10.26976     9.90232     0.84181    -0.39047    -0.44018
  in kB       2.81053     3.22470     3.10932     0.26433    -0.12261    -0.13822
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      5.07 kB
  Total+kin.     4.724       5.308       5.192       0.271       0.062      -0.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79116827 eV

  energy  without entropy=     -460.52928851  energy(sigma->0) =     -460.66022839
 
 d Force = 0.2450724E-01[ 0.499E-02, 0.440E-01]  d Energy = 0.2451998E-01-0.127E-04
 d Force = 0.5746447E-01[ 0.182E-01, 0.967E-01]  d Ewald  = 0.5746965E-01-0.518E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1413: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.791168  see above
  kinetic energy EKIN   =         9.727553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.23 K)
  nose potential ES     =       -10.291833
  nose kinetic   EPS    =         0.013497
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341951 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3742: real time    0.5598
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        802.11        796.64

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.7895: real time    6.1702


--------------------------------------- Iteration   1611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1214
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.2447: real time    1.2450
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4205: real time    1.4620

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.2393486E-01  (-0.7261037E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0656379 magnetization 

  free energy =  -0.460815103135E+03  energy without entropy=  -0.460553418805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0787: real time    1.0789
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2677: real time    1.2872

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2681151E-05  (-0.2664107E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0656143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657

  free energy =  -0.460815105816E+03  energy without entropy=  -0.460553425407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8275: real time    0.8278
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9703

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1880835E-08  (-0.6009447E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0656143 magnetization 

  free energy =  -0.460815105818E+03  energy without entropy=  -0.460553423808E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2937: real time    0.2996
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.84993  -628.30186  -623.77433     1.37916     0.30021    -1.50836
  Hartree     5.94339     5.65966     6.25928     0.73716     0.36119    -0.81020
  E(xc)    -439.71926  -439.80446  -439.67679    -0.01354    -0.03676     0.02112
  Local      19.35996    20.21784    20.07920    -1.62581    -1.62081     2.11299
  n-local   377.87001   377.87001   377.87001     0.00000     0.00000     0.00000
  augment    17.18415    17.18415    17.18415     0.00000     0.00000     0.00000
  Kinetic   621.00334   625.33550   619.85402     0.45478     0.68959    -0.27960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88017    10.24934     9.88404     0.93175    -0.30659    -0.46406
  in kB       2.78837     3.21829     3.10359     0.29257    -0.09627    -0.14571
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.09 kB
  Total+kin.     4.731       5.324       5.200       0.302       0.083      -0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81510582 eV

  energy  without entropy=     -460.55342381  energy(sigma->0) =     -460.68426481
 
 d Force = 0.2393375E-01[ 0.414E-02, 0.437E-01]  d Energy = 0.2393755E-01-0.380E-05
 d Force = 0.6369622E-01[ 0.240E-01, 0.103E+00]  d Ewald  = 0.6370066E-01-0.444E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.815106  see above
  kinetic energy EKIN   =         9.831137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.45 K)
  nose potential ES     =       -10.371139
  nose kinetic   EPS    =         0.012492
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342616 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3745: real time    0.5750
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.27        796.80

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.6194: real time    6.0009


--------------------------------------- Iteration   1612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1229
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1276: real time    1.1278
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3037: real time    1.3457

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.2259570E-01  (-0.7644063E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0654788 magnetization 

  free energy =  -0.460837701512E+03  energy without entropy=  -0.460576174312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1029: real time    1.1034
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2961: real time    1.3186

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2580528E-05  (-0.2548554E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0654573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.5856

  free energy =  -0.460837704092E+03  energy without entropy=  -0.460576176621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8489: real time    0.8492
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9721: real time    0.9937

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2783509E-08  (-0.6248743E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0654573 magnetization 

  free energy =  -0.460837704090E+03  energy without entropy=  -0.460576177523E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.88547  -628.28759  -623.82182     1.46959     0.32975    -1.45785
  Hartree     5.95364     5.63820     6.23047     0.74144     0.34490    -0.76020
  E(xc)    -439.71381  -439.79714  -439.66935    -0.01501    -0.03563     0.02257
  Local      19.36180    20.29873    20.12779    -1.66485    -1.55039     2.02964
  n-local   377.83875   377.83875   377.83875     0.00000     0.00000     0.00000
  augment    17.18286    17.18286    17.18286     0.00000     0.00000     0.00000
  Kinetic   620.98506   625.25741   619.87973     0.48235     0.69122    -0.32258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.81133    10.21972     9.85692     1.01351    -0.22014    -0.48842
  in kB       2.76675     3.20899     3.09507     0.31824    -0.06912    -0.15336
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.09 kB
  Total+kin.     4.738       5.336       5.205       0.331       0.104      -0.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83770409 eV

  energy  without entropy=     -460.57617752  energy(sigma->0) =     -460.70694081
 
 d Force = 0.2257607E-01[ 0.248E-02, 0.427E-01]  d Energy = 0.2259827E-01-0.222E-04
 d Force = 0.6874942E-01[ 0.286E-01, 0.109E+00]  d Ewald  = 0.6875309E-01-0.368E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.837704  see above
  kinetic energy EKIN   =         9.929794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.51 K)
  nose potential ES     =       -10.446118
  nose kinetic   EPS    =         0.010762
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343265 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.6090
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        802.07        796.91

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.5637: real time    5.9725


--------------------------------------- Iteration   1613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1249
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5018: real time    1.5022
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6777: real time    1.7234

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2047032E-01  (-0.8486560E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0653119 magnetization 

  free energy =  -0.460858174411E+03  energy without entropy=  -0.460596745949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0583: real time    1.0584
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4394669E-05  (-0.4363928E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0652972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6677
  0.6677

  free energy =  -0.460858178806E+03  energy without entropy=  -0.460596753027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9054: real time    0.9056
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0315: real time    1.0450

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3083642E-07  (-0.8679420E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0652972 magnetization 

  free energy =  -0.460858178837E+03  energy without entropy=  -0.460596751704E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.92695  -628.26908  -623.87152     1.55230     0.35831    -1.40345
  Hartree     5.96116     5.61410     6.20102     0.74358     0.32895    -0.70839
  E(xc)    -439.70858  -439.78911  -439.66177    -0.01635    -0.03451     0.02390
  Local      19.36962    20.38918    20.17409    -1.69939    -1.47827     1.93984
  n-local   377.80776   377.80776   377.80776     0.00000     0.00000     0.00000
  augment    17.18155    17.18155    17.18155     0.00000     0.00000     0.00000
  Kinetic   620.97686   625.16481   619.90770     0.50625     0.69318    -0.36493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74993    10.18772     9.82734     1.08639    -0.13234    -0.51302
  in kB       2.74747     3.19894     3.08578     0.34113    -0.04156    -0.16109
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.10 kB
  Total+kin.     4.746       5.347       5.208       0.357       0.125      -0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85817884 eV

  energy  without entropy=     -460.59675170  energy(sigma->0) =     -460.72746527
 
 d Force = 0.2047330E-01[ 0.124E-03, 0.408E-01]  d Energy = 0.2047475E-01-0.145E-05
 d Force = 0.7266192E-01[ 0.321E-01, 0.113E+00]  d Ewald  = 0.7266479E-01-0.287E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.858179  see above
  kinetic energy EKIN   =        10.020150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.32 K)
  nose potential ES     =       -10.514336
  nose kinetic   EPS    =         0.008526
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343839 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5414
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        801.80        797.11

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9530: real time    6.3061


--------------------------------------- Iteration   1614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4539: real time    1.4542
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6295: real time    1.6670

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1782118E-01  (-0.8668195E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651483 magnetization 

  free energy =  -0.460875999989E+03  energy without entropy=  -0.460614605705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1130
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0932: real time    1.0937
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2809: real time    1.3021

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3189810E-05  (-0.3156478E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6345
  0.6345

  free energy =  -0.460876003178E+03  energy without entropy=  -0.460614608969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8613: real time    0.8615
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9785: real time    1.0013

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.5305537E-08  (-0.6772982E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651332 magnetization 

  free energy =  -0.460876003173E+03  energy without entropy=  -0.460614609478E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.97338  -628.24638  -623.92330     1.62636     0.38552    -1.34524
  Hartree     5.96743     5.58622     6.17127     0.74347     0.31348    -0.65493
  E(xc)    -439.70365  -439.78031  -439.65421    -0.01757    -0.03352     0.02509
  Local      19.38146    20.48910    20.21804    -1.72883    -1.40542     1.84390
  n-local   377.77445   377.77445   377.77445     0.00000     0.00000     0.00000
  augment    17.18022    17.18022    17.18022     0.00000     0.00000     0.00000
  Kinetic   620.97747   625.05999   619.93828     0.52632     0.69572    -0.40642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69251    10.15179     9.79326     1.14975    -0.04421    -0.53759
  in kB       2.72944     3.18766     3.07508     0.36102    -0.01388    -0.16880
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.10 kB
  Total+kin.     4.752       5.355       5.208       0.381       0.145      -0.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87600317 eV

  energy  without entropy=     -460.61460948  energy(sigma->0) =     -460.74530633
 
 d Force = 0.1781998E-01[-0.267E-02, 0.383E-01]  d Energy = 0.1782434E-01-0.435E-05
 d Force = 0.7551256E-01[ 0.346E-01, 0.116E+00]  d Ewald  = 0.7551506E-01-0.251E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.876003  see above
  kinetic energy EKIN   =        10.099160
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.78 K)
  nose potential ES     =       -10.573565
  nose kinetic   EPS    =         0.006069
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344340 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5554
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        801.88        797.03

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.8789: real time    6.2290


--------------------------------------- Iteration   1615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3919: real time    1.3921
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5679: real time    1.6066

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.1471659E-01  (-0.8915186E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0649832 magnetization 

  free energy =  -0.460890719764E+03  energy without entropy=  -0.460629286867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0800: real time    1.0802
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2917

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3126943E-05  (-0.3110759E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0649645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.460890722891E+03  energy without entropy=  -0.460629293021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1121
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8205: real time    0.8207
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9420: real time    0.9614

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.9028099E-08  (-0.6637328E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0649645 magnetization 

  free energy =  -0.460890722900E+03  energy without entropy=  -0.460629291749E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02372  -628.21967  -623.97709     1.69089     0.41106    -1.28334
  Hartree     5.97129     5.55639     6.14083     0.74103     0.29872    -0.59991
  E(xc)    -439.69887  -439.77077  -439.64676    -0.01870    -0.03266     0.02612
  Local      19.39787    20.59534    20.26047    -1.75257    -1.33281     1.74212
  n-local   377.73889   377.73889   377.73889     0.00000     0.00000     0.00000
  augment    17.17887    17.17887    17.17887     0.00000     0.00000     0.00000
  Kinetic   620.98597   624.94502   619.97139     0.54251     0.69878    -0.44686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63881    10.11258     9.75510     1.20316     0.04309    -0.56186
  in kB       2.71258     3.17535     3.06310     0.37779     0.01353    -0.17643
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.11 kB
  Total+kin.     4.757       5.359       5.203       0.402       0.165      -0.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89072290 eV

  energy  without entropy=     -460.62929175  energy(sigma->0) =     -460.76000732
 
 d Force = 0.1469655E-01[-0.600E-02, 0.354E-01]  d Energy = 0.1471973E-01-0.232E-04
 d Force = 0.7740978E-01[ 0.362E-01, 0.119E+00]  d Ewald  = 0.7741176E-01-0.198E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.890723  see above
  kinetic energy EKIN   =        10.164100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.79 K)
  nose potential ES     =       -10.621856
  nose kinetic   EPS    =         0.003708
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344770 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5674
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        802.58        797.23

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.7503: real time    6.1278


--------------------------------------- Iteration   1616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5159: real time    1.5162
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6912: real time    1.7326

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1112745E-01  (-0.9534103E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648152 magnetization 

  free energy =  -0.460901850342E+03  energy without entropy=  -0.460640308358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0823: real time    1.0828
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2647: real time    1.2947

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4814436E-05  (-0.4777045E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  0.6830

  free energy =  -0.460901855157E+03  energy without entropy=  -0.460640314304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8393: real time    0.8395
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9637: real time    0.9887

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2161505E-07  (-0.8819312E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648060 magnetization 

  free energy =  -0.460901855178E+03  energy without entropy=  -0.460640314233E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.07688  -628.18924  -624.03286     1.74510     0.43465    -1.21790
  Hartree     5.97439     5.52333     6.10986     0.73621     0.28474    -0.54355
  E(xc)    -439.69395  -439.76058  -439.63949    -0.01973    -0.03188     0.02696
  Local      19.41664    20.70804    20.30173    -1.77007    -1.26131     1.63494
  n-local   377.70673   377.70673   377.70673     0.00000     0.00000     0.00000
  augment    17.17762    17.17762    17.17762     0.00000     0.00000     0.00000
  Kinetic   621.00100   624.82274   620.00718     0.55481     0.70244    -0.48594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59405    10.07714     9.71928     1.24631     0.12865    -0.58549
  in kB       2.69853     3.16422     3.05185     0.39134     0.04040    -0.18384
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.11 kB
  Total+kin.     4.761       5.361       5.196       0.420       0.183      -0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90185518 eV

  energy  without entropy=     -460.64031423  energy(sigma->0) =     -460.77108471
 
 d Force = 0.1115742E-01[-0.966E-02, 0.320E-01]  d Energy = 0.1113228E-01 0.251E-04
 d Force = 0.7849197E-01[ 0.370E-01, 0.120E+00]  d Ewald  = 0.7849349E-01-0.152E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.901855  see above
  kinetic energy EKIN   =        10.212662
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.30 K)
  nose potential ES     =       -10.657606
  nose kinetic   EPS    =         0.001752
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345047 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5568
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.46        797.19

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8973: real time    6.2741


--------------------------------------- Iteration   1617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4650: real time    1.4654
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6410: real time    1.6817

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.7420065E-02  (-0.9569068E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0646649 magnetization 

  free energy =  -0.460909275222E+03  energy without entropy=  -0.460647553964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1251
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2645: real time    1.2888

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3612318E-05  (-0.3590591E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0646529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.460909278834E+03  energy without entropy=  -0.460647559698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1108
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9071: real time    0.9073
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0310: real time    1.0479

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.8276402E-09  (-0.7405749E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0646529 magnetization 

  free energy =  -0.460909278833E+03  energy without entropy=  -0.460647558894E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.13174  -628.15555  -624.09061     1.78835     0.45604    -1.14910
  Hartree     5.97532     5.48901     6.07814     0.72893     0.27173    -0.48603
  E(xc)    -439.68886  -439.74988  -439.63248    -0.02069    -0.03107     0.02761
  Local      19.43853    20.82396    20.34276    -1.78075    -1.19168     1.52277
  n-local   377.67273   377.67273   377.67273     0.00000     0.00000     0.00000
  augment    17.17641    17.17641    17.17641     0.00000     0.00000     0.00000
  Kinetic   621.02115   624.69550   620.04527     0.56333     0.70647    -0.52341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.55205    10.04071     9.68073     1.27918     0.21150    -0.60816
  in kB       2.68534     3.15278     3.03974     0.40166     0.06641    -0.19096
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.10 kB
  Total+kin.     4.762       5.360       5.185       0.434       0.201      -0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90927883 eV

  energy  without entropy=     -460.64755889  energy(sigma->0) =     -460.77841886
 
 d Force = 0.7409677E-02[-0.135E-01, 0.283E-01]  d Energy = 0.7423655E-02-0.140E-04
 d Force = 0.7892429E-01[ 0.373E-01, 0.121E+00]  d Ewald  = 0.7892533E-01-0.104E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.909279  see above
  kinetic energy EKIN   =        10.243191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.25 K)
  nose potential ES     =       -10.679618
  nose kinetic   EPS    =         0.000458
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345249 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5635
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        801.88        797.38

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9260: real time    6.2984


--------------------------------------- Iteration   1618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3926: real time    1.3927
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5686: real time    1.6062

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.3625968E-02  (-0.9614747E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0645152 magnetization 

  free energy =  -0.460912904802E+03  energy without entropy=  -0.460650943313E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0688: real time    1.0690
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2790

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3662528E-05  (-0.3620642E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0645052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5902
  0.5902

  free energy =  -0.460912908465E+03  energy without entropy=  -0.460650947006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8515: real time    0.8516
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9694: real time    0.9915

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.7681138E-08  (-0.8454848E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0645052 magnetization 

  free energy =  -0.460912908457E+03  energy without entropy=  -0.460650946841E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0593
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.18721  -628.11918  -624.15040     1.82015     0.47504    -1.07713
  Hartree     5.97588     5.45206     6.04561     0.71915     0.25975    -0.42755
  E(xc)    -439.68376  -439.73878  -439.62584    -0.02156    -0.03019     0.02810
  Local      19.46128    20.94334    20.38436    -1.78410    -1.12468     1.40600
  n-local   377.64285   377.64285   377.64285     0.00000     0.00000     0.00000
  augment    17.17526    17.17526    17.17526     0.00000     0.00000     0.00000
  Kinetic   621.04448   624.56634   620.08526     0.56817     0.71086    -0.55885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51727    10.01040     9.64560     1.30181     0.29078    -0.62943
  in kB       2.67442     3.14326     3.02871     0.40877     0.09130    -0.19764
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.10 kB
  Total+kin.     4.761       5.356       5.171       0.446       0.218      -0.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91290846 eV

  energy  without entropy=     -460.65094684  energy(sigma->0) =     -460.78192765
 
 d Force = 0.3609077E-02[-0.172E-01, 0.245E-01]  d Energy = 0.3629624E-02-0.205E-04
 d Force = 0.7888598E-01[ 0.371E-01, 0.121E+00]  d Ewald  = 0.7888679E-01-0.809E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.912908  see above
  kinetic energy EKIN   =        10.254713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.61 K)
  nose potential ES     =       -10.687140
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345335 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5744
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.54        798.16

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.7808: real time    6.1558


--------------------------------------- Iteration   1619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5277: real time    1.5278
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7035: real time    1.7410

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1550641E-03  (-0.9959016E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0643740 magnetization 

  free energy =  -0.460912753401E+03  energy without entropy=  -0.460650497011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0822: real time    1.0824
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2704: real time    1.2888

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5022684E-05  (-0.5011168E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0643688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024

  free energy =  -0.460912758423E+03  energy without entropy=  -0.460650502416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8558: real time    0.8562
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9777: real time    0.9941

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3608011E-07  (-0.9087522E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0643688 magnetization 

  free energy =  -0.460912758459E+03  energy without entropy=  -0.460650501977E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24223  -628.08080  -624.21233     1.84014     0.49150    -1.00219
  Hartree     5.97460     5.41457     6.01206     0.70689     0.24889    -0.36831
  E(xc)    -439.67901  -439.72742  -439.61973    -0.02233    -0.02924     0.02850
  Local      19.48582    21.06291    20.42775    -1.77977    -1.06093     1.28511
  n-local   377.61454   377.61454   377.61454     0.00000     0.00000     0.00000
  augment    17.17422    17.17422    17.17422     0.00000     0.00000     0.00000
  Kinetic   621.06967   624.43796   620.12635     0.56961     0.71528    -0.59199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48613     9.98449     9.61136     1.31453     0.36550    -0.64888
  in kB       2.66464     3.13513     3.01796     0.41276     0.11477    -0.20375
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.09 kB
  Total+kin.     4.757       5.350       5.154       0.453       0.233      -0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91275846 eV

  energy  without entropy=     -460.65050198  energy(sigma->0) =     -460.78163022
 
 d Force =-0.1499613E-03[-0.210E-01, 0.207E-01]  d Energy =-0.1499977E-03 0.364E-07
 d Force = 0.7857290E-01[ 0.368E-01, 0.120E+00]  d Ewald  = 0.7857355E-01-0.653E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.912758  see above
  kinetic energy EKIN   =        10.246920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.37 K)
  nose potential ES     =       -10.679886
  nose kinetic   EPS    =         0.000444
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345280 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5804
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        803.59        798.75

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.9312: real time    6.3128


--------------------------------------- Iteration   1620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1221
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4211: real time    1.4214
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5966: real time    1.6387

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.3707774E-02  (-0.1017380E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0642479 magnetization 

  free energy =  -0.460909050650E+03  energy without entropy=  -0.460646455891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2643: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3714849E-05  (-0.3671632E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0642446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5690
  0.5690

  free energy =  -0.460909054365E+03  energy without entropy=  -0.460646460378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8745: real time    0.8748
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9998: real time    1.0164

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1984699E-07  (-0.8263939E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0642446 magnetization 

  free energy =  -0.460909054345E+03  energy without entropy=  -0.460646459642E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0677
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.29581  -628.04115  -624.27656     1.84816     0.50535    -0.92449
  Hartree     5.97334     5.37503     5.97725     0.69211     0.23922    -0.30857
  E(xc)    -439.67482  -439.71598  -439.61437    -0.02297    -0.02827     0.02886
  Local      19.50982    21.18325    20.47409    -1.76737    -1.00098     1.16056
  n-local   377.59337   377.59337   377.59337     0.00000     0.00000     0.00000
  augment    17.17329    17.17329    17.17329     0.00000     0.00000     0.00000
  Kinetic   621.09477   624.31325   620.16786     0.56782     0.71950    -0.62243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46246     9.96957     9.58343     1.31774     0.43483    -0.66607
  in kB       2.65721     3.13044     3.00919     0.41377     0.13654    -0.20914
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.08 kB
  Total+kin.     4.751       5.344       5.135       0.458       0.247      -0.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90905434 eV

  energy  without entropy=     -460.64645964  energy(sigma->0) =     -460.77775699
 
 d Force =-0.3722103E-02[-0.245E-01, 0.170E-01]  d Energy =-0.3704115E-02-0.180E-04
 d Force = 0.7816508E-01[ 0.364E-01, 0.120E+00]  d Ewald  = 0.7816578E-01-0.699E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.909054  see above
  kinetic energy EKIN   =        10.220238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.54 K)
  nose potential ES     =       -10.658049
  nose kinetic   EPS    =         0.001742
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345123 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3778: real time    0.5496
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        804.57        799.14

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8377: real time    6.1969


--------------------------------------- Iteration   1621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4581: real time    1.4583
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6340: real time    1.6703

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.6886220E-02  (-0.1099247E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0641337 magnetization 

  free energy =  -0.460902168145E+03  energy without entropy=  -0.460639203768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3889013E-05  (-0.3874934E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0641288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686

  free energy =  -0.460902172034E+03  energy without entropy=  -0.460639207720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8845: real time    0.8847
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0061: real time    1.0274

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1973149E-08  (-0.7671415E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0641288 magnetization 

  free energy =  -0.460902172036E+03  energy without entropy=  -0.460639207298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.34709  -628.00100  -624.34329     1.84422     0.51657    -0.84422
  Hartree     5.97052     5.33542     5.94114     0.67489     0.23076    -0.24844
  E(xc)    -439.67109  -439.70471  -439.61000    -0.02343    -0.02730     0.02924
  Local      19.53440    21.30156    20.52444    -1.74673    -0.94513     1.03273
  n-local   377.56972   377.56972   377.56972     0.00000     0.00000     0.00000
  augment    17.17242    17.17242    17.17242     0.00000     0.00000     0.00000
  Kinetic   621.11847   624.19437   620.20877     0.56312     0.72309    -0.64997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.43586     9.95629     9.55172     1.31206     0.49799    -0.68065
  in kB       2.64886     3.12627     2.99924     0.41198     0.15637    -0.21373
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.06 kB
  Total+kin.     4.740       5.334       5.111       0.459       0.260      -0.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90217204 eV

  energy  without entropy=     -460.63920730  energy(sigma->0) =     -460.77068967
 
 d Force =-0.6889382E-02[-0.275E-01, 0.137E-01]  d Energy =-0.6882309E-02-0.707E-05
 d Force = 0.7786455E-01[ 0.363E-01, 0.119E+00]  d Ewald  = 0.7786527E-01-0.724E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.902172  see above
  kinetic energy EKIN   =        10.175879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.16 K)
  nose potential ES     =       -10.622287
  nose kinetic   EPS    =         0.003736
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344844 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5441
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        805.04        798.91

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.8896: real time    6.2323


--------------------------------------- Iteration   1622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1239
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5038: real time    1.5042
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6803: real time    1.7236

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.9552431E-02  (-0.1058064E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0640186 magnetization 

  free energy =  -0.460892619602E+03  energy without entropy=  -0.460629265156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0811: real time    1.0814
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.2907

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5053920E-05  (-0.5035855E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0640166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.460892624656E+03  energy without entropy=  -0.460629272657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.8526: real time    0.8531
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9776: real time    0.9975

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2503884E-07  (-0.1002438E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0640166 magnetization 

  free energy =  -0.460892624681E+03  energy without entropy=  -0.460629271285E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3338: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.39530  -627.96118  -624.41275     1.82850     0.52521    -0.76156
  Hartree     5.96792     5.29433     5.90342     0.65529     0.22344    -0.18818
  E(xc)    -439.66723  -439.69393  -439.60682    -0.02368    -0.02633     0.02960
  Local      19.55735    21.41870    20.58002    -1.71777    -0.89357     0.90214
  n-local   377.54496   377.54496   377.54496     0.00000     0.00000     0.00000
  augment    17.17159    17.17159    17.17159     0.00000     0.00000     0.00000
  Kinetic   621.13900   624.08354   620.24839     0.55570     0.72570    -0.67431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40681     9.94652     9.51731     1.29803     0.55444    -0.69231
  in kB       2.63973     3.12320     2.98843     0.40758     0.17409    -0.21738
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.04 kB
  Total+kin.     4.724       5.321       5.083       0.457       0.271      -0.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89262468 eV

  energy  without entropy=     -460.62927129  energy(sigma->0) =     -460.76094798
 
 d Force =-0.9540993E-02[-0.299E-01, 0.108E-01]  d Energy =-0.9547354E-02 0.636E-05
 d Force = 0.7783979E-01[ 0.365E-01, 0.119E+00]  d Ewald  = 0.7784056E-01-0.763E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.892625  see above
  kinetic energy EKIN   =        10.115683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.29 K)
  nose potential ES     =       -10.573694
  nose kinetic   EPS    =         0.006184
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344452 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3777: real time    0.5675
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        804.38        798.63

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9044: real time    6.3797


--------------------------------------- Iteration   1623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5248: real time    1.5254
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7003: real time    1.7395

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1161799E-01  (-0.1003147E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0639043 magnetization 

  free energy =  -0.460881006665E+03  energy without entropy=  -0.460617258673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0486: real time    1.0489
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2385: real time    1.2535

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4905717E-05  (-0.4888140E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0639057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.6336

  free energy =  -0.460881011571E+03  energy without entropy=  -0.460617265102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8618: real time    0.8620
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9867: real time    1.0066

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1273384E-07  (-0.9763040E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0639057 magnetization 

  free energy =  -0.460881011583E+03  energy without entropy=  -0.460617264490E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.43979  -627.92246  -624.48523     1.80137     0.53136    -0.67668
  Hartree     5.96366     5.25385     5.86427     0.63339     0.21720    -0.12801
  E(xc)    -439.66235  -439.68403  -439.60486    -0.02372    -0.02538     0.02988
  Local      19.58018    21.53216    20.64162    -1.68047    -0.84630     0.76934
  n-local   377.51998   377.51998   377.51998     0.00000     0.00000     0.00000
  augment    17.17076    17.17076    17.17076     0.00000     0.00000     0.00000
  Kinetic   621.15547   623.98216   620.28568     0.54590     0.72692    -0.69541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37642     9.94093     9.48074     1.27647     0.60381    -0.70089
  in kB       2.63019     3.12145     2.97695     0.40081     0.18959    -0.22008
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.02 kB
  Total+kin.     4.705       5.307       5.052       0.451       0.281      -0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88101158 eV

  energy  without entropy=     -460.61726449  energy(sigma->0) =     -460.74913804
 
 d Force =-0.1159960E-01[-0.317E-01, 0.853E-02]  d Energy =-0.1161310E-01 0.135E-04
 d Force = 0.7824800E-01[ 0.371E-01, 0.119E+00]  d Ewald  = 0.7824910E-01-0.109E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.881012  see above
  kinetic energy EKIN   =        10.042009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.00 K)
  nose potential ES     =       -10.513755
  nose kinetic   EPS    =         0.008790
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343967 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.5547
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        805.23        798.24

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9123: real time    6.2648


--------------------------------------- Iteration   1624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5035: real time    1.5037
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6786: real time    1.7175

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1302419E-01  (-0.1061426E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0637927 magnetization 

  free energy =  -0.460867987382E+03  energy without entropy=  -0.460603851819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1667: real time    0.1930
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0459: real time    1.0465
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3054: real time    1.3339

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5139632E-05  (-0.5116273E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0637976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5929
  0.5929

  free energy =  -0.460867992522E+03  energy without entropy=  -0.460603859538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1149
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8687: real time    0.8691
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9956: real time    1.0126

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.5433776E-08  (-0.1036307E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0637976 magnetization 

  free energy =  -0.460867992527E+03  energy without entropy=  -0.460603858050E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.48008  -627.88558  -624.56104     1.76335     0.53517    -0.58974
  Hartree     5.95970     5.21242     5.82290     0.60933     0.21201    -0.06819
  E(xc)    -439.65560  -439.67534  -439.60395    -0.02358    -0.02444     0.02998
  Local      19.60061    21.64333    20.71091    -1.63495    -0.80330     0.63487
  n-local   377.50360   377.50360   377.50360     0.00000     0.00000     0.00000
  augment    17.16996    17.16996    17.16996     0.00000     0.00000     0.00000
  Kinetic   621.16658   623.89165   620.31995     0.53380     0.72640    -0.71309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35327     9.94854     9.45084     1.24795     0.64583    -0.70617
  in kB       2.62292     3.12384     2.96756     0.39186     0.20279    -0.22174
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.00 kB
  Total+kin.     4.685       5.294       5.020       0.443       0.289      -0.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86799253 eV

  energy  without entropy=     -460.60385805  energy(sigma->0) =     -460.73592529
 
 d Force =-0.1303686E-01[-0.330E-01, 0.689E-02]  d Energy =-0.1301906E-01-0.178E-04
 d Force = 0.7922387E-01[ 0.384E-01, 0.120E+00]  d Ewald  = 0.7922497E-01-0.109E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.867993  see above
  kinetic energy EKIN   =         9.957588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.38 K)
  nose potential ES     =       -10.444288
  nose kinetic   EPS    =         0.011247
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343446 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3792: real time    0.5525
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        804.69        798.01

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9681: real time    6.3276


--------------------------------------- Iteration   1625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4722: real time    1.4731
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6478: real time    1.6917

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1373920E-01  (-0.1028319E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0636880 magnetization 

  free energy =  -0.460854253323E+03  energy without entropy=  -0.460589748977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1152
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0817: real time    1.0819
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2904

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5111195E-05  (-0.5096499E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0636936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6118
  0.6118

  free energy =  -0.460854258434E+03  energy without entropy=  -0.460589755195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1242
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8375: real time    0.8376
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9636: real time    0.9905

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1915578E-07  (-0.9924392E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0636936 magnetization 

  free energy =  -0.460854258454E+03  energy without entropy=  -0.460589754595E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2271: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.51585  -627.85123  -624.64048     1.71514     0.53684    -0.50087
  Hartree     5.95415     5.17207     5.77974     0.58323     0.20782    -0.00889
  E(xc)    -439.64647  -439.66808  -439.60371    -0.02332    -0.02352     0.02988
  Local      19.62031    21.75011    20.78820    -1.58147    -0.76439     0.49927
  n-local   377.48146   377.48146   377.48146     0.00000     0.00000     0.00000
  augment    17.16918    17.16918    17.16918     0.00000     0.00000     0.00000
  Kinetic   621.17171   623.81249   620.35064     0.51973     0.72373    -0.72742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32301     9.95451     9.41355     1.21332     0.68048    -0.70804
  in kB       2.61342     3.12571     2.95585     0.38098     0.21367    -0.22232
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.97 kB
  Total+kin.     4.660       5.278       4.985       0.432       0.296      -0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85425845 eV

  energy  without entropy=     -460.58975459  energy(sigma->0) =     -460.72200652
 
 d Force =-0.1373692E-01[-0.333E-01, 0.585E-02]  d Energy =-0.1373407E-01-0.285E-05
 d Force = 0.8085998E-01[ 0.404E-01, 0.121E+00]  d Ewald  = 0.8086112E-01-0.114E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.854258  see above
  kinetic energy EKIN   =         9.865502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.52 K)
  nose potential ES     =       -10.367374
  nose kinetic   EPS    =         0.013268
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342863 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3780: real time    0.5567
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        804.30        798.05

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.8569: real time    6.2396


--------------------------------------- Iteration   1626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4636: real time    1.4639
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6395: real time    1.6794

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.1369507E-01  (-0.9279125E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0635846 magnetization 

  free energy =  -0.460840563362E+03  energy without entropy=  -0.460575718517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1071
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1511: real time    1.1515
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3269: real time    1.3520

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.4276047E-05  (-0.4259093E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0635905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.460840567638E+03  energy without entropy=  -0.460575723849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    0.8930: real time    0.8932
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0223: real time    1.0343

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2316938E-08  (-0.9677925E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0635905 magnetization 

  free energy =  -0.460840567641E+03  energy without entropy=  -0.460575722987E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.54689  -627.81999  -624.72389     1.65753     0.53660    -0.41019
  Hartree     5.94904     5.13102     5.73405     0.55525     0.20453     0.04971
  E(xc)    -439.63500  -439.66217  -439.60357    -0.02296    -0.02264     0.02958
  Local      19.63711    21.85445    20.87478    -1.52031    -0.72924     0.36301
  n-local   377.46467   377.46467   377.46467     0.00000     0.00000     0.00000
  augment    17.16841    17.16841    17.16841     0.00000     0.00000     0.00000
  Kinetic   621.17006   623.74495   620.37746     0.50376     0.71866    -0.73840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.29590     9.96984     9.38041     1.17328     0.70790    -0.70629
  in kB       2.60491     3.13053     2.94545     0.36841     0.22228    -0.22177
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.95 kB
  Total+kin.     4.636       5.264       4.951       0.418       0.302      -0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84056764 eV

  energy  without entropy=     -460.57572299  energy(sigma->0) =     -460.70814531
 
 d Force =-0.1367877E-01[-0.330E-01, 0.567E-02]  d Energy =-0.1369081E-01 0.120E-04
 d Force = 0.8320840E-01[ 0.431E-01, 0.123E+00]  d Ewald  = 0.8320977E-01-0.138E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.840568  see above
  kinetic energy EKIN   =         9.768989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.52 K)
  nose potential ES     =       -10.285286
  nose kinetic   EPS    =         0.014629
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342236 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3776: real time    0.5726
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        803.91        797.77

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9749: real time    6.3707


--------------------------------------- Iteration   1627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5795: real time    1.5798
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7545: real time    1.7932

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1285667E-01  (-0.9397514E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634781 magnetization 

  free energy =  -0.460827710968E+03  energy without entropy=  -0.460562563428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1149
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0565: real time    1.0571
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2458: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6430580E-05  (-0.6415215E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.460827717399E+03  energy without entropy=  -0.460562570198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1125
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9160: real time    0.9163
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0430: real time    1.0574

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3533387E-07  (-0.1244354E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634811 magnetization 

  free energy =  -0.460827717434E+03  energy without entropy=  -0.460562569773E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2257: real time    0.2260
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.57319  -627.79232  -624.81157     1.59145     0.53470    -0.31781
  Hartree     5.94216     5.09138     5.68655     0.52555     0.20191     0.10739
  E(xc)    -439.62175  -439.65730  -439.60285    -0.02251    -0.02177     0.02914
  Local      19.65334    21.95426    20.97038    -1.45199    -0.69733     0.22667
  n-local   377.44421   377.44421   377.44421     0.00000     0.00000     0.00000
  augment    17.16759    17.16759    17.16759     0.00000     0.00000     0.00000
  Kinetic   621.16112   623.68885   620.40014     0.48615     0.71099    -0.74626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26199     9.98518     9.34295     1.12866     0.72849    -0.70086
  in kB       2.59426     3.13534     2.93368     0.35440     0.22875    -0.22007
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.92 kB
  Total+kin.     4.608       5.248       4.914       0.402       0.306      -0.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82771743 eV

  energy  without entropy=     -460.56256977  energy(sigma->0) =     -460.69514360
 
 d Force =-0.1284703E-01[-0.319E-01, 0.616E-02]  d Energy =-0.1285021E-01 0.318E-05
 d Force = 0.8629903E-01[ 0.465E-01, 0.126E+00]  d Ewald  = 0.8630062E-01-0.159E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.827717  see above
  kinetic energy EKIN   =         9.671322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.48 K)
  nose potential ES     =       -10.200405
  nose kinetic   EPS    =         0.015189
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341611 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3724: real time    0.5721
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        804.41        798.09

    ORTHCH:  cpu time    0.1010: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0294: real time    6.4070


--------------------------------------- Iteration   1628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5443: real time    1.5445
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7195: real time    1.7578

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1123024E-01  (-0.9657797E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0633534 magnetization 

  free energy =  -0.460816487163E+03  energy without entropy=  -0.460551080504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0695: real time    1.0699
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6186708E-05  (-0.6179752E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0633562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.460816493349E+03  energy without entropy=  -0.460551086362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9214: real time    0.9217
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0350: real time    1.0640

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3975947E-07  (-0.1161806E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0633562 magnetization 

  free energy =  -0.460816493389E+03  energy without entropy=  -0.460551086065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2258: real time    0.2262
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.59482  -627.76857  -624.90380     1.51792     0.53143    -0.22384
  Hartree     5.93567     5.05117     5.63629     0.49439     0.19968     0.16403
  E(xc)    -439.60766  -439.65292  -439.60097    -0.02193    -0.02092     0.02864
  Local      19.66699    22.05170    21.07635    -1.37709    -0.66797     0.09069
  n-local   377.43427   377.43427   377.43427     0.00000     0.00000     0.00000
  augment    17.16665    17.16665    17.16665     0.00000     0.00000     0.00000
  Kinetic   621.14416   623.64380   620.41840     0.46686     0.70059    -0.75115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23377    10.01460     9.31569     1.08014     0.74280    -0.69163
  in kB       2.58540     3.14458     2.92512     0.33916     0.23324    -0.21717
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.90 kB
  Total+kin.     4.582       5.238       4.882       0.384       0.309      -0.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81649339 eV

  energy  without entropy=     -460.55108606  energy(sigma->0) =     -460.68378973
 
 d Force =-0.1125491E-01[-0.300E-01, 0.751E-02]  d Energy =-0.1122405E-01-0.309E-04
 d Force = 0.9011273E-01[ 0.507E-01, 0.130E+00]  d Ewald  = 0.9011412E-01-0.139E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.1967


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.816493  see above
  kinetic energy EKIN   =         9.575697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.51 K)
  nose potential ES     =       -10.115140
  nose kinetic   EPS    =         0.014904
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341032 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3736: real time    0.5489
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        804.14        797.34

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9808: real time    6.3508


--------------------------------------- Iteration   1629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5297: real time    1.5301
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7057: real time    1.7480

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.9018066E-02  (-0.9916554E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632120 magnetization 

  free energy =  -0.460807475283E+03  energy without entropy=  -0.460541856140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0608: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4549668E-05  (-0.4532962E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205

  free energy =  -0.460807479833E+03  energy without entropy=  -0.460541861817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8730: real time    0.8732
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9982: real time    1.0189

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.9697487E-08  (-0.8879496E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632258 magnetization 

  free energy =  -0.460807479842E+03  energy without entropy=  -0.460541861195E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.61201  -627.74897  -625.00081     1.43801     0.52708    -0.12838
  Hartree     5.92724     5.01273     5.58410     0.46189     0.19780     0.21943
  E(xc)    -439.59382  -439.64841  -439.59755    -0.02123    -0.02006     0.02809
  Local      19.68072    22.14450    21.19213    -1.29630    -0.64075    -0.04434
  n-local   377.41773   377.41773   377.41773     0.00000     0.00000     0.00000
  augment    17.16567    17.16567    17.16567     0.00000     0.00000     0.00000
  Kinetic   621.11924   623.60924   620.43248     0.44614     0.68745    -0.75353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.19327    10.04099     9.28226     1.02852     0.75152    -0.67872
  in kB       2.57268     3.15287     2.91463     0.32295     0.23598    -0.21312
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.88 kB
  Total+kin.     4.552       5.226       4.849       0.364       0.311      -0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80747984 eV

  energy  without entropy=     -460.54186120  energy(sigma->0) =     -460.67467052
 
 d Force =-0.9013159E-02[-0.275E-01, 0.950E-02]  d Energy =-0.9013547E-02 0.388E-06
 d Force = 0.9460402E-01[ 0.555E-01, 0.134E+00]  d Ewald  = 0.9460533E-01-0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.807480  see above
  kinetic energy EKIN   =         9.485051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.70 K)
  nose potential ES     =       -10.031851
  nose kinetic   EPS    =         0.013828
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340452 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3791: real time    0.6170
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        803.71        797.11

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9439: real time    6.3657


--------------------------------------- Iteration   1630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1254
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5132: real time    1.5142
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6887: real time    1.7353

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.6208986E-02  (-0.1041132E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630874 magnetization 

  free energy =  -0.460801270847E+03  energy without entropy=  -0.460535490360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0581: real time    1.0588
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4807136E-05  (-0.4780888E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5695
  0.5695

  free energy =  -0.460801275654E+03  energy without entropy=  -0.460535496183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8637: real time    0.8641
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9765: real time    1.0084

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.7121798E-08  (-0.9946206E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630990 magnetization 

  free energy =  -0.460801275661E+03  energy without entropy=  -0.460535495653E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3334: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.62511  -627.73359  -625.10278     1.35286     0.52198    -0.03156
  Hartree     5.91902     4.97419     5.52899     0.42837     0.19616     0.27335
  E(xc)    -439.58122  -439.64325  -439.59256    -0.02040    -0.01918     0.02749
  Local      19.69261    22.23472    21.31886    -1.21042    -0.61516    -0.17772
  n-local   377.39591   377.39591   377.39591     0.00000     0.00000     0.00000
  augment    17.16472    17.16472    17.16472     0.00000     0.00000     0.00000
  Kinetic   621.08635   623.58445   620.44240     0.42391     0.67150    -0.75375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.14079    10.06565     9.24404     0.97432     0.75529    -0.66219
  in kB       2.55620     3.16061     2.90262     0.30594     0.23716    -0.20793
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.85 kB
  Total+kin.     4.520       5.216       4.816       0.342       0.313      -0.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80127566 eV

  energy  without entropy=     -460.53549565  energy(sigma->0) =     -460.66838566
 
 d Force =-0.6202023E-02[-0.245E-01, 0.121E-01]  d Energy =-0.6204181E-02 0.216E-05
 d Force = 0.9970000E-01[ 0.609E-01, 0.139E+00]  d Ewald  = 0.9970146E-01-0.146E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.801276  see above
  kinetic energy EKIN   =         9.402033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.12 K)
  nose potential ES     =        -9.952776
  nose kinetic   EPS    =         0.012100
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339918 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.6281
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        803.91        796.68

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.8885: real time    6.3395


--------------------------------------- Iteration   1631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1214
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5257: real time    1.5266
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7026: real time    1.7455

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2819623E-02  (-0.9595217E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0629654 magnetization 

  free energy =  -0.460798456031E+03  energy without entropy=  -0.460532564090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1157
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0833: real time    1.0835
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2736: real time    1.2926

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4894027E-05  (-0.4883982E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0629735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  0.7052

  free energy =  -0.460798460925E+03  energy without entropy=  -0.460532570649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8513: real time    0.8515
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9750: real time    0.9961

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1071203E-07  (-0.9724685E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0629735 magnetization 

  free energy =  -0.460798460936E+03  energy without entropy=  -0.460532569596E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3332: real time    0.3335
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.63456  -627.72238  -625.20984     1.26365     0.51642     0.06648
  Hartree     5.90882     4.93751     5.47201     0.39399     0.19459     0.32571
  E(xc)    -439.57054  -439.63707  -439.58622    -0.01948    -0.01827     0.02684
  Local      19.70523    22.32055    21.45551    -1.12028    -0.59062    -0.30897
  n-local   377.37698   377.37698   377.37698     0.00000     0.00000     0.00000
  augment    17.16377    17.16377    17.16377     0.00000     0.00000     0.00000
  Kinetic   621.04567   623.56841   620.44836     0.40031     0.65289    -0.75236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08388    10.09627     9.20906     0.91819     0.75500    -0.64230
  in kB       2.53833     3.17023     2.89164     0.28831     0.23707    -0.20168
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.83 kB
  Total+kin.     4.488       5.208       4.787       0.319       0.313      -0.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79846094 eV

  energy  without entropy=     -460.53256960  energy(sigma->0) =     -460.66551527
 
 d Force =-0.2796176E-02[-0.208E-01, 0.152E-01]  d Energy =-0.2814725E-02 0.185E-04
 d Force = 0.1052952E+00[ 0.667E-01, 0.144E+00]  d Ewald  = 0.1052967E+00-0.146E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.798461  see above
  kinetic energy EKIN   =         9.329067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.85 K)
  nose potential ES     =        -9.879961
  nose kinetic   EPS    =         0.009925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339431 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.5676
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        803.95        796.72

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9380: real time    6.3093


--------------------------------------- Iteration   1632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5718: real time    1.5735
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7478: real time    1.7897

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1145747E-02  (-0.9713461E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0628350 magnetization 

  free energy =  -0.460799606672E+03  energy without entropy=  -0.460533651827E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0706: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2623: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8626883E-05  (-0.8609749E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0628374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6322
  0.6322

  free energy =  -0.460799615299E+03  energy without entropy=  -0.460533660350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0622: real time    1.0625
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1893: real time    1.2034

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6471510E-07  (-0.1657728E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0628374 magnetization 

  free energy =  -0.460799615364E+03  energy without entropy=  -0.460533660767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64089  -627.71515  -625.32199     1.17152     0.51072     0.16559
  Hartree     5.89864     4.90108     5.41206     0.35914     0.19300     0.37642
  E(xc)    -439.56196  -439.62970  -439.57889    -0.01847    -0.01731     0.02613
  Local      19.71678    22.40385    21.60306    -1.02691    -0.56663    -0.43764
  n-local   377.36055   377.36055   377.36055     0.00000     0.00000     0.00000
  augment    17.16271    17.16271    17.16271     0.00000     0.00000     0.00000
  Kinetic   620.99741   623.55981   620.45040     0.37518     0.63162    -0.74980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02175    10.13166     9.17640     0.86046     0.75140    -0.61930
  in kB       2.51883     3.18133     2.88138     0.27018     0.23594    -0.19446
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.81 kB
  Total+kin.     4.456       5.205       4.761       0.295       0.314      -0.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79961536 eV

  energy  without entropy=     -460.53366077  energy(sigma->0) =     -460.66663807
 
 d Force = 0.1162986E-02[-0.167E-01, 0.190E-01]  d Energy = 0.1154428E-02 0.856E-05
 d Force = 0.1112582E+00[ 0.729E-01, 0.150E+00]  d Ewald  = 0.1112596E+00-0.145E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.799615  see above
  kinetic energy EKIN   =         9.268250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.96 K)
  nose potential ES     =        -9.815209
  nose kinetic   EPS    =         0.007544
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339031 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.6032
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.93        796.45

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1887: real time    6.5968


--------------------------------------- Iteration   1633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1214
    SETDIJ:  cpu time    0.0259: real time    0.0268
     EDDAV:  cpu time    1.6091: real time    1.6099
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7841: real time    1.8264

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.5492326E-02  (-0.9983788E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0626910 magnetization 

  free energy =  -0.460805107625E+03  energy without entropy=  -0.460539134212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1023499E-04  (-0.1023455E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0626911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  0.7535

  free energy =  -0.460805117860E+03  energy without entropy=  -0.460539144671E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1093
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    0.9332: real time    0.9337
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0559: real time    1.0710

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.9927271E-07  (-0.1622213E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0626911 magnetization 

  free energy =  -0.460805117959E+03  energy without entropy=  -0.460539144298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64471  -627.71160  -625.43914     1.07764     0.50519     0.26559
  Hartree     5.88595     4.86693     5.35067     0.32389     0.19110     0.42540
  E(xc)    -439.55524  -439.62117  -439.57089    -0.01739    -0.01630     0.02541
  Local      19.73017    22.48273    21.75970    -0.93117    -0.54247    -0.56324
  n-local   377.34510   377.34510   377.34510     0.00000     0.00000     0.00000
  augment    17.16156    17.16156    17.16156     0.00000     0.00000     0.00000
  Kinetic   620.94224   623.55717   620.44895     0.34870     0.60802    -0.74671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.95357    10.16921     9.14445     0.80168     0.74554    -0.59355
  in kB       2.49742     3.19313     2.87135     0.25173     0.23410    -0.18638
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.79 kB
  Total+kin.     4.425       5.205       4.738       0.270       0.314      -0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80511796 eV

  energy  without entropy=     -460.53914430  energy(sigma->0) =     -460.67213113
 
 d Force = 0.5516165E-02[-0.122E-01, 0.232E-01]  d Energy = 0.5502596E-02 0.136E-04
 d Force = 0.1174429E+00[ 0.792E-01, 0.156E+00]  d Ewald  = 0.1174443E+00-0.138E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.805118  see above
  kinetic energy EKIN   =         9.221218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.50 K)
  nose potential ES     =        -9.760021
  nose kinetic   EPS    =         0.005208
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338713 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5654
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        803.36        796.76

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0782: real time    6.4419


--------------------------------------- Iteration   1634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1257
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5501: real time    1.5506
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7259: real time    1.7713

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1018985E-01  (-0.9080380E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0625296 magnetization 

  free energy =  -0.460815307714E+03  energy without entropy=  -0.460549356990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1091
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0616: real time    1.0619
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5910530E-05  (-0.5904372E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0625307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711

  free energy =  -0.460815313625E+03  energy without entropy=  -0.460549362044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1124
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9083: real time    0.9085
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0331: real time    1.0493

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3663536E-07  (-0.1072379E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0625307 magnetization 

  free energy =  -0.460815313662E+03  energy without entropy=  -0.460549362810E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64670  -627.71133  -625.56113     0.98316     0.50012     0.36628
  Hartree     5.87370     4.83290     5.28635     0.28848     0.18903     0.47232
  E(xc)    -439.54980  -439.61178  -439.56249    -0.01625    -0.01525     0.02469
  Local      19.74253    22.55951    21.92657    -0.83400    -0.51788    -0.68501
  n-local   377.33165   377.33165   377.33165     0.00000     0.00000     0.00000
  augment    17.16030    17.16030    17.16030     0.00000     0.00000     0.00000
  Kinetic   620.88080   623.55929   620.44432     0.32070     0.58214    -0.74368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.88100    10.20905     9.11407     0.74210     0.73816    -0.56540
  in kB       2.47463     3.20564     2.86181     0.23302     0.23178    -0.17754
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.77 kB
  Total+kin.     4.395       5.209       4.720       0.245       0.313      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81531366 eV

  energy  without entropy=     -460.54936281  energy(sigma->0) =     -460.68233824
 
 d Force = 0.1019156E-01[-0.738E-02, 0.278E-01]  d Energy = 0.1019570E-01-0.414E-05
 d Force = 0.1236837E+00[ 0.855E-01, 0.162E+00]  d Ewald  = 0.1236857E+00-0.193E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.815314  see above
  kinetic energy EKIN   =         9.189218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.50 K)
  nose potential ES     =        -9.715556
  nose kinetic   EPS    =         0.003143
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338509 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3748: real time    0.5578
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        803.59        796.56

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9981: real time    6.3527


--------------------------------------- Iteration   1635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    1.5656: real time    1.5661
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7411: real time    1.7836

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1509819E-01  (-0.8778989E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0623581 magnetization 

  free energy =  -0.460830411811E+03  energy without entropy=  -0.460564520046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1104
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0455: real time    1.0458
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2320: real time    1.2497

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6564290E-05  (-0.6551672E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0623559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023

  free energy =  -0.460830418375E+03  energy without entropy=  -0.460564529540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1125
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9205: real time    0.9207
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0456: real time    1.0618

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3137166E-07  (-0.1248900E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0623559 magnetization 

  free energy =  -0.460830418406E+03  energy without entropy=  -0.460564528293E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64752  -627.71379  -625.68765     0.88917     0.49579     0.46739
  Hartree     5.85890     4.80157     5.22111     0.25328     0.18647     0.51719
  E(xc)    -439.54502  -439.60198  -439.55388    -0.01510    -0.01419     0.02402
  Local      19.75724    22.63170    22.10104    -0.73663    -0.49226    -0.80258
  n-local   377.31034   377.31034   377.31034     0.00000     0.00000     0.00000
  augment    17.15892    17.15892    17.15892     0.00000     0.00000     0.00000
  Kinetic   620.81403   623.56437   620.43715     0.29123     0.55436    -0.74128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79540    10.23964     9.07555     0.68196     0.73017    -0.53527
  in kB       2.44775     3.21524     2.84972     0.21413     0.22927    -0.16808
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.76 kB
  Total+kin.     4.364       5.213       4.703       0.219       0.313      -0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83041841 eV

  energy  without entropy=     -460.56452829  energy(sigma->0) =     -460.69747335
 
 d Force = 0.1508989E-01[-0.240E-02, 0.326E-01]  d Energy = 0.1510474E-01-0.149E-04
 d Force = 0.1297969E+00[ 0.916E-01, 0.168E+00]  d Ewald  = 0.1297988E+00-0.191E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.830418  see above
  kinetic energy EKIN   =         9.173077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.00 K)
  nose potential ES     =        -9.682605
  nose kinetic   EPS    =         0.001528
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338418 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5749
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        803.71        796.37

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0120: real time    6.3813


--------------------------------------- Iteration   1636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1221
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1783: real time    1.1785
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3534: real time    1.3954

 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.2006030E-01  (-0.8261357E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0621733 magnetization 

  free energy =  -0.460850478678E+03  energy without entropy=  -0.460584682272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0818: real time    1.0820
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.2938

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2581798E-05  (-0.2565269E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0621712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  0.6789

  free energy =  -0.460850481260E+03  energy without entropy=  -0.460584683092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8246: real time    0.8249
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9509: real time    0.9768

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1313856E-07  (-0.6010574E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0621712 magnetization 

  free energy =  -0.460850481247E+03  energy without entropy=  -0.460584684109E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64790  -627.71839  -625.81826     0.79670     0.49244     0.56864
  Hartree     5.84386     4.77102     5.15349     0.21844     0.18345     0.55989
  E(xc)    -439.54037  -439.59231  -439.54507    -0.01395    -0.01311     0.02341
  Local      19.77206    22.70129    22.28403    -0.63998    -0.46534    -0.91548
  n-local   377.28696   377.28696   377.28696     0.00000     0.00000     0.00000
  augment    17.15746    17.15746    17.15746     0.00000     0.00000     0.00000
  Kinetic   620.74313   623.57121   620.42762     0.26011     0.52481    -0.74017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.70371    10.26575     9.03473     0.62133     0.72225    -0.50371
  in kB       2.41896     3.22344     2.83690     0.19510     0.22679    -0.15816
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.75 kB
  Total+kin.     4.334       5.219       4.688       0.193       0.313      -0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85048125 eV

  energy  without entropy=     -460.58468411  energy(sigma->0) =     -460.71758268
 
 d Force = 0.2007429E-01[ 0.261E-02, 0.375E-01]  d Energy = 0.2006284E-01 0.114E-04
 d Force = 0.1355925E+00[ 0.973E-01, 0.174E+00]  d Ewald  = 0.1355944E+00-0.189E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.850481  see above
  kinetic energy EKIN   =         9.173164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.01 K)
  nose potential ES     =        -9.661565
  nose kinetic   EPS    =         0.000477
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338405 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5576
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.95        797.38

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.5608: real time    5.9203


--------------------------------------- Iteration   1637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4470: real time    1.4475
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6229: real time    1.6618

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.2503050E-01  (-0.8285051E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0619806 magnetization 

  free energy =  -0.460875511764E+03  energy without entropy=  -0.460609836646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1107
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0724
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3548098E-05  (-0.3515515E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0619749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211

  free energy =  -0.460875515312E+03  energy without entropy=  -0.460609841872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1115
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8726: real time    0.8727
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9980: real time    1.0127

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.9585619E-08  (-0.7619740E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0619749 magnetization 

  free energy =  -0.460875515302E+03  energy without entropy=  -0.460609840923E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64857  -627.72446  -625.95241     0.70671     0.49033     0.66973
  Hartree     5.82667     4.74339     5.08523     0.18424     0.17995     0.60027
  E(xc)    -439.53561  -439.58325  -439.53602    -0.01280    -0.01201     0.02291
  Local      19.78920    22.76606    22.47292    -0.54527    -0.43687    -1.02321
  n-local   377.26369   377.26369   377.26369     0.00000     0.00000     0.00000
  augment    17.15588    17.15588    17.15588     0.00000     0.00000     0.00000
  Kinetic   620.66915   623.57831   620.41650     0.22752     0.49380    -0.74072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.60891    10.28813     8.99429     0.56040     0.71520    -0.47102
  in kB       2.38919     3.23047     2.82420     0.17597     0.22457    -0.14790
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.74 kB
  Total+kin.     4.305       5.227       4.678       0.166       0.314      -0.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87551530 eV

  energy  without entropy=     -460.60984092  energy(sigma->0) =     -460.74267811
 
 d Force = 0.2502368E-01[ 0.756E-02, 0.425E-01]  d Energy = 0.2503406E-01-0.104E-04
 d Force = 0.1408835E+00[ 0.102E+00, 0.179E+00]  d Ewald  = 0.1408857E+00-0.221E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.875515  see above
  kinetic energy EKIN   =         9.189408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.51 K)
  nose potential ES     =        -9.652436
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338520 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.6724
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        803.75        797.30

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8624: real time    6.3473


--------------------------------------- Iteration   1638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5230: real time    1.5233
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6996: real time    1.7367

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2979091E-01  (-0.8194834E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0617798 magnetization 

  free energy =  -0.460905306224E+03  energy without entropy=  -0.460639781846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0699: real time    1.0701
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2538: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4079605E-05  (-0.4046071E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0617754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.6363

  free energy =  -0.460905310304E+03  energy without entropy=  -0.460639784374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8854: real time    0.8859
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0106: real time    1.0288

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.3174591E-08  (-0.7500972E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0617754 magnetization 

  free energy =  -0.460905310301E+03  energy without entropy=  -0.460639785632E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65024  -627.73130  -626.08938     0.62010     0.48965     0.77025
  Hartree     5.80918     4.71702     5.01532     0.15093     0.17597     0.63823
  E(xc)    -439.53075  -439.57506  -439.52664    -0.01163    -0.01084     0.02254
  Local      19.80707    22.82758    22.66780    -0.45358    -0.40665    -1.12531
  n-local   377.23722   377.23722   377.23722     0.00000     0.00000     0.00000
  augment    17.15428    17.15428    17.15428     0.00000     0.00000     0.00000
  Kinetic   620.59330   623.58470   620.40417     0.19343     0.46140    -0.74341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.50857    10.30294     8.95127     0.49923     0.70953    -0.43769
  in kB       2.35769     3.23512     2.81069     0.15676     0.22279    -0.13743
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.73 kB
  Total+kin.     4.278       5.236       4.671       0.140       0.314      -0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90531030 eV

  energy  without entropy=     -460.63978563  energy(sigma->0) =     -460.77254797
 
 d Force = 0.2981017E-01[ 0.123E-01, 0.473E-01]  d Energy = 0.2979500E-01 0.152E-04
 d Force = 0.1454753E+00[ 0.107E+00, 0.184E+00]  d Ewald  = 0.1454776E+00-0.236E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.905310  see above
  kinetic energy EKIN   =         9.221289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.50 K)
  nose potential ES     =        -9.654816
  nose kinetic   EPS    =         0.000126
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338712 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5600
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6405.47 KBytes
  max/ min on nodes  :        804.10        797.46

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9479: real time    6.3160


--------------------------------------- Iteration   1639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5273: real time    1.5277
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7030: real time    1.7458

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.3436415E-01  (-0.8444767E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0615793 magnetization 

  free energy =  -0.460939674456E+03  energy without entropy=  -0.460674323504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0574: real time    1.0576
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4721479E-05  (-0.4712230E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0615692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.460939679177E+03  energy without entropy=  -0.460674331845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1089
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8554: real time    0.8559
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9749: real time    0.9940

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2403749E-07  (-0.8728485E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0615692 magnetization 

  free energy =  -0.460939679201E+03  energy without entropy=  -0.460674330171E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.65362  -627.73814  -626.22833     0.53763     0.49060     0.86981
  Hartree     5.78972     4.69373     4.94546     0.11869     0.17139     0.67364
  E(xc)    -439.52598  -439.56784  -439.51692    -0.01041    -0.00958     0.02229
  Local      19.82754    22.88379    22.86588    -0.36595    -0.37455    -1.22132
  n-local   377.20825   377.20825   377.20825     0.00000     0.00000     0.00000
  augment    17.15264    17.15264    17.15264     0.00000     0.00000     0.00000
  Kinetic   620.51686   623.58898   620.39140     0.15795     0.42805    -0.74857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40392    10.30993     8.90688     0.43791     0.70592    -0.40415
  in kB       2.32483     3.23731     2.79676     0.13750     0.22166    -0.12690
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.72 kB
  Total+kin.     4.252       5.247       4.666       0.114       0.315      -0.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93967920 eV

  energy  without entropy=     -460.67433017  energy(sigma->0) =     -460.80700469
 
 d Force = 0.3438321E-01[ 0.168E-01, 0.519E-01]  d Energy = 0.3436890E-01 0.143E-04
 d Force = 0.1491710E+00[ 0.110E+00, 0.188E+00]  d Ewald  = 0.1491733E+00-0.234E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2310


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.939679  see above
  kinetic energy EKIN   =         9.267926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.95 K)
  nose potential ES     =        -9.667918
  nose kinetic   EPS    =         0.000671
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339000 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3770: real time    0.6248
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        803.91        796.99

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9349: real time    6.4019


--------------------------------------- Iteration   1640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1235
    SETDIJ:  cpu time    0.0261: real time    0.0277
     EDDAV:  cpu time    1.5718: real time    1.5722
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7477: real time    1.7921

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3857014E-01  (-0.9129099E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613690 magnetization 

  free energy =  -0.460978249313E+03  energy without entropy=  -0.460713098179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0577: real time    1.0587
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2460: real time    1.2684

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6443729E-05  (-0.6413986E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5835
  0.5835

  free energy =  -0.460978255757E+03  energy without entropy=  -0.460713105497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1100
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9057: real time    0.9060
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0170: real time    1.0444

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4376307E-07  (-0.1177180E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613586 magnetization 

  free energy =  -0.460978255800E+03  energy without entropy=  -0.460713105950E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3354: real time    0.3359
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2944: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65935  -627.74425  -626.36829     0.45999     0.49336     0.96791
  Hartree     5.77029     4.67213     4.87451     0.08769     0.16634     0.70636
  E(xc)    -439.52155  -439.56143  -439.50692    -0.00910    -0.00824     0.02214
  Local      19.84872    22.93573    23.06732    -0.28329    -0.34072    -1.31075
  n-local   377.17521   377.17521   377.17521     0.00000     0.00000     0.00000
  augment    17.15097    17.15097    17.15097     0.00000     0.00000     0.00000
  Kinetic   620.44133   623.59050   620.37818     0.12120     0.39388    -0.75651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.29414    10.30736     8.85949     0.37650     0.70462    -0.37085
  in kB       2.29036     3.23651     2.78188     0.11822     0.22125    -0.11645
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.72 kB
  Total+kin.     4.227       5.257       4.665       0.088       0.317      -0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97825580 eV

  energy  without entropy=     -460.71310595  energy(sigma->0) =     -460.84568088
 
 d Force = 0.3858147E-01[ 0.208E-01, 0.563E-01]  d Energy = 0.3857660E-01 0.487E-05
 d Force = 0.1517956E+00[ 0.113E+00, 0.191E+00]  d Ewald  = 0.1517983E+00-0.264E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.978256  see above
  kinetic energy EKIN   =         9.327963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.81 K)
  nose potential ES     =        -9.690591
  nose kinetic   EPS    =         0.001497
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339386 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.6264
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.24        797.03

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9904: real time    6.4569


--------------------------------------- Iteration   1641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5990: real time    1.5995
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7741: real time    1.8140

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4228521E-01  (-0.1005851E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611596 magnetization 

  free energy =  -0.461020540965E+03  energy without entropy=  -0.460755611947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0483: real time    1.0487
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2382: real time    1.2586

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7491697E-05  (-0.7481037E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695

  free energy =  -0.461020548457E+03  energy without entropy=  -0.460755621886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1247
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9286: real time    0.9291
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0505: real time    1.0828

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6905429E-07  (-0.1211045E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611499 magnetization 

  free energy =  -0.461020548526E+03  energy without entropy=  -0.460755620578E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3328: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.66805  -627.74887  -626.50816     0.38775     0.49807     1.06404
  Hartree     5.74915     4.65418     4.80452     0.05813     0.16084     0.73633
  E(xc)    -439.51753  -439.55557  -439.49691    -0.00773    -0.00690     0.02208
  Local      19.87254    22.98101    23.26890    -0.20655    -0.30533    -1.39324
  n-local   377.14058   377.14058   377.14058     0.00000     0.00000     0.00000
  augment    17.14931    17.14931    17.14931     0.00000     0.00000     0.00000
  Kinetic   620.36836   623.58821   620.36524     0.08341     0.35928    -0.76728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.18286    10.29735     8.81199     0.31501     0.70596    -0.33807
  in kB       2.25541     3.23336     2.76696     0.09891     0.22167    -0.10615
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.71 kB
  Total+kin.     4.203       5.268       4.666       0.062       0.319       0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02054853 eV

  energy  without entropy=     -460.75562058  energy(sigma->0) =     -460.88808455
 
 d Force = 0.4224563E-01[ 0.244E-01, 0.601E-01]  d Energy = 0.4229273E-01-0.471E-04
 d Force = 0.1531886E+00[ 0.114E+00, 0.193E+00]  d Ewald  = 0.1531917E+00-0.307E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.020549  see above
  kinetic energy EKIN   =         9.399587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.04 K)
  nose potential ES     =        -9.721354
  nose kinetic   EPS    =         0.002414
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339901 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5595
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        803.52        796.68

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0462: real time    6.4357


--------------------------------------- Iteration   1642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5825: real time    1.5830
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7581: real time    1.7947

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4543984E-01  (-0.1071089E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609585 magnetization 

  free energy =  -0.461065988299E+03  energy without entropy=  -0.460801307885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1097
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0604: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2425: real time    1.2651

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8123316E-05  (-0.8080082E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.461065996422E+03  energy without entropy=  -0.460801314300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0273
     EDDAV:  cpu time    0.9671: real time    0.9676
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0963: real time    1.1205

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.5762786E-07  (-0.1418056E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609475 magnetization 

  free energy =  -0.461065996480E+03  energy without entropy=  -0.460801315866E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.68029  -627.75125  -626.64675     0.32134     0.50487     1.15764
  Hartree     5.72831     4.63839     4.73414     0.03024     0.15504     0.76338
  E(xc)    -439.51374  -439.54998  -439.48718    -0.00632    -0.00561     0.02211
  Local      19.89690    23.02065    23.47098    -0.13657    -0.26867    -1.46833
  n-local   377.11275   377.11275   377.11275     0.00000     0.00000     0.00000
  augment    17.14769    17.14769    17.14769     0.00000     0.00000     0.00000
  Kinetic   620.29974   623.58167   620.35229     0.04470     0.32425    -0.78095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.07987    10.28842     8.77242     0.25338     0.70988    -0.30614
  in kB       2.22308     3.23056     2.75454     0.07956     0.22290    -0.09613
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.71 kB
  Total+kin.     4.184       5.282       4.672       0.037       0.321       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06599648 eV

  energy  without entropy=     -460.80131587  energy(sigma->0) =     -460.93365617
 
 d Force = 0.4541336E-01[ 0.274E-01, 0.634E-01]  d Energy = 0.4544795E-01-0.346E-04
 d Force = 0.1532088E+00[ 0.113E+00, 0.193E+00]  d Ewald  = 0.1532120E+00-0.319E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.065996  see above
  kinetic energy EKIN   =         9.480737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.56 K)
  nose potential ES     =        -9.758438
  nose kinetic   EPS    =         0.003231
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340466 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5702
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.71        797.27

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0839: real time    6.4765


--------------------------------------- Iteration   1643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1220
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5732: real time    1.5736
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7490: real time    1.7918

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4798597E-01  (-0.1108042E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0607622 magnetization 

  free energy =  -0.461113982388E+03  energy without entropy=  -0.460849574509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0505: real time    1.0507
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8311814E-05  (-0.8272157E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0607481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  0.6225

  free energy =  -0.461113990699E+03  energy without entropy=  -0.460849584631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1168
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9286: real time    0.9288
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0434: real time    1.0736

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6300570E-07  (-0.1375550E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0607481 magnetization 

  free energy =  -0.461113990762E+03  energy without entropy=  -0.460849583323E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.69658  -627.75072  -626.78273     0.26108     0.51387     1.24809
  Hartree     5.70612     4.62657     4.66565     0.00405     0.14896     0.78741
  E(xc)    -439.50978  -439.54444  -439.47809    -0.00496    -0.00439     0.02225
  Local      19.92353    23.05235    23.66995    -0.07397    -0.23111    -1.53568
  n-local   377.08183   377.08183   377.08183     0.00000     0.00000     0.00000
  augment    17.14607    17.14607    17.14607     0.00000     0.00000     0.00000
  Kinetic   620.23711   623.57005   620.33983     0.00537     0.28920    -0.79729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.97681    10.27022     8.73102     0.19156     0.71652    -0.27521
  in kB       2.19071     3.22484     2.74154     0.06015     0.22499    -0.08642
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.71 kB
  Total+kin.     4.165       5.295       4.680       0.013       0.324       0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11399076 eV

  energy  without entropy=     -460.84958332  energy(sigma->0) =     -460.98178704
 
 d Force = 0.4797485E-01[ 0.297E-01, 0.662E-01]  d Energy = 0.4799428E-01-0.194E-04
 d Force = 0.1517421E+00[ 0.111E+00, 0.192E+00]  d Ewald  = 0.1517453E+00-0.322E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.113991  see above
  kinetic energy EKIN   =         9.568982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.30 K)
  nose potential ES     =        -9.799841
  nose kinetic   EPS    =         0.003786
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341064 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5809
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        803.48        796.21

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0233: real time    6.4208


--------------------------------------- Iteration   1644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4756: real time    1.4759
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.6513: real time    1.6900

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.4978532E-01  (-0.1058369E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0605742 magnetization 

  free energy =  -0.461163776018E+03  energy without entropy=  -0.460899671510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3935545E-05  (-0.3905479E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0605570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  0.6903

  free energy =  -0.461163779954E+03  energy without entropy=  -0.460899673303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1031: real time    0.1256
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8166: real time    0.8169
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9480: real time    0.9717

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.5652964E-08  (-0.7534566E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0605570 magnetization 

  free energy =  -0.461163779959E+03  energy without entropy=  -0.460899674785E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.71736  -627.74665  -626.91474     0.20715     0.52516     1.33478
  Hartree     5.68438     4.61729     4.59792    -0.02029     0.14279     0.80822
  E(xc)    -439.50523  -439.53886  -439.46986    -0.00373    -0.00319     0.02247
  Local      19.95040    23.07713    23.86592    -0.01932    -0.19319    -1.59480
  n-local   377.05077   377.05077   377.05077     0.00000     0.00000     0.00000
  augment    17.14449    17.14449    17.14449     0.00000     0.00000     0.00000
  Kinetic   620.18238   623.55313   620.32736    -0.03429     0.25413    -0.81620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.87834    10.24582     8.69036     0.12952     0.72569    -0.24553
  in kB       2.15980     3.21718     2.72877     0.04067     0.22787    -0.07710
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.72 kB
  Total+kin.     4.149       5.308       4.690      -0.011       0.327       0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16377996 eV

  energy  without entropy=     -460.89967479  energy(sigma->0) =     -461.03172737
 
 d Force = 0.4977479E-01[ 0.313E-01, 0.683E-01]  d Energy = 0.4978920E-01-0.144E-04
 d Force = 0.1487144E+00[ 0.108E+00, 0.190E+00]  d Ewald  = 0.1487179E+00-0.349E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2357


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.163780  see above
  kinetic energy EKIN   =         9.661512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.18 K)
  nose potential ES     =        -9.843387
  nose kinetic   EPS    =         0.003967
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341688 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5625
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        803.52        796.56

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8282: real time    6.2269


--------------------------------------- Iteration   1645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5684: real time    1.5686
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7445: real time    1.7816

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5077070E-01  (-0.1081529E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0603945 magnetization 

  free energy =  -0.461214550658E+03  energy without entropy=  -0.460950778538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1125
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    1.0484: real time    1.0486
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2557

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6117335E-05  (-0.6072288E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0603783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5945
  0.5945

  free energy =  -0.461214556776E+03  energy without entropy=  -0.460950788479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1078
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.8843: real time    0.8845
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0071: real time    1.0216

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2255774E-07  (-0.1041080E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0603783 magnetization 

  free energy =  -0.461214556798E+03  energy without entropy=  -0.460950786270E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.74298  -627.73852  -627.04134     0.15960     0.53882     1.41704
  Hartree     5.66200     4.61221     4.53272    -0.04261     0.13664     0.82569
  E(xc)    -439.49994  -439.53331  -439.46260    -0.00266    -0.00198     0.02271
  Local      19.97854    23.09291    24.05577     0.02683    -0.15555    -1.64538
  n-local   377.02847   377.02847   377.02847     0.00000     0.00000     0.00000
  augment    17.14298    17.14298    17.14298     0.00000     0.00000     0.00000
  Kinetic   620.13738   623.53037   620.31534    -0.07380     0.21936    -0.83726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.79495    10.22361     8.65985     0.06736     0.73729    -0.21720
  in kB       2.13361     3.21021     2.71919     0.02115     0.23151    -0.06820
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.72 kB
  Total+kin.     4.137       5.322       4.704      -0.033       0.330       0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21455680 eV

  energy  without entropy=     -460.95078627  energy(sigma->0) =     -461.08267153
 
 d Force = 0.5074917E-01[ 0.320E-01, 0.695E-01]  d Energy = 0.5077684E-01-0.277E-04
 d Force = 0.1440852E+00[ 0.103E+00, 0.186E+00]  d Ewald  = 0.1440887E+00-0.353E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.214557  see above
  kinetic energy EKIN   =         9.755278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.09 K)
  nose potential ES     =        -9.886791
  nose kinetic   EPS    =         0.003734
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342336 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.6069
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        803.63        796.37

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9817: real time    6.3856


--------------------------------------- Iteration   1646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0756: real time    1.0760
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0611
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2902

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.5088107E-01  (-0.9987603E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0602397 magnetization 

  free energy =  -0.461265437842E+03  energy without entropy=  -0.461002037166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0831: real time    1.0833
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.2946

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2378493E-05  (-0.2353531E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0602224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  0.7486

  free energy =  -0.461265440221E+03  energy without entropy=  -0.461002037439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8358: real time    0.8360
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9657: real time    0.9841

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1379522E-07  (-0.5106783E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0602224 magnetization 

  free energy =  -0.461265440207E+03  energy without entropy=  -0.461002039086E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.77376  -627.72589  -627.16106     0.11834     0.55490     1.49422
  Hartree     5.64050     4.60999     4.46917    -0.06300     0.13078     0.83970
  E(xc)    -439.49417  -439.52816  -439.45629    -0.00174    -0.00072     0.02301
  Local      20.00634    23.10065    24.23926     0.06437    -0.11898    -1.68701
  n-local   377.00288   377.00288   377.00288     0.00000     0.00000     0.00000
  augment    17.14166    17.14166    17.14166     0.00000     0.00000     0.00000
  Kinetic   620.10392   623.50182   620.30339    -0.11270     0.18484    -0.86017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.71588    10.19146     8.62751     0.00527     0.75081    -0.19025
  in kB       2.10878     3.20011     2.70903     0.00165     0.23575    -0.05974
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.73 kB
  Total+kin.     4.126       5.333       4.718      -0.055       0.333       0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26544021 eV

  energy  without entropy=     -461.00203909  energy(sigma->0) =     -461.13373965
 
 d Force = 0.5087949E-01[ 0.319E-01, 0.699E-01]  d Energy = 0.5088341E-01-0.392E-05
 d Force = 0.1378629E+00[ 0.958E-01, 0.180E+00]  d Ewald  = 0.1378665E+00-0.353E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.265440  see above
  kinetic energy EKIN   =         9.847103
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.94 K)
  nose potential ES     =        -9.927740
  nose kinetic   EPS    =         0.003126
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342951 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5792
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        803.63        795.55

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.4781: real time    5.8889


--------------------------------------- Iteration   1647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1236
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.3082: real time    1.3084
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4832: real time    1.5269

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.5022290E-01  (-0.9551459E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0601072 magnetization 

  free energy =  -0.461315663124E+03  energy without entropy=  -0.461052668649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0829: real time    1.0832
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2715: real time    1.2913

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3387342E-05  (-0.3362430E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0600836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6344
  0.6344

  free energy =  -0.461315666511E+03  energy without entropy=  -0.461052674591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1100
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8731: real time    0.8732
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9990: real time    1.0122

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1809258E-07  (-0.8274973E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0600836 magnetization 

  free energy =  -0.461315666493E+03  energy without entropy=  -0.461052671792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80990  -627.70847  -627.27245     0.08316     0.57344     1.56569
  Hartree     5.61861     4.61238     4.40917    -0.08135     0.12531     0.85014
  E(xc)    -439.48855  -439.52394  -439.45085    -0.00091     0.00054     0.02336
  Local      20.03503    23.09836    24.41310     0.09303    -0.08421    -1.71944
  n-local   376.98359   376.98359   376.98359     0.00000     0.00000     0.00000
  augment    17.14046    17.14046    17.14046     0.00000     0.00000     0.00000
  Kinetic   620.08317   623.46712   620.29193    -0.15058     0.15098    -0.88422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.65093    10.15801     8.60347    -0.05665     0.76605    -0.16448
  in kB       2.08839     3.18961     2.70148    -0.01779     0.24054    -0.05165
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.73 kB
  Total+kin.     4.117       5.344       4.734      -0.075       0.336       0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31566649 eV

  energy  without entropy=     -461.05267179  energy(sigma->0) =     -461.18416914
 
 d Force = 0.5021757E-01[ 0.310E-01, 0.694E-01]  d Energy = 0.5022629E-01-0.872E-05
 d Force = 0.1301122E+00[ 0.876E-01, 0.173E+00]  d Ewald  = 0.1301152E+00-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.315666  see above
  kinetic energy EKIN   =         9.933837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.64 K)
  nose potential ES     =        -9.963968
  nose kinetic   EPS    =         0.002258
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343540 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.6311
    FEWALD:  cpu time    0.0243: real time    0.0246

 real space projection operators:
  total allocation   :       6405.59 KBytes
  max/ min on nodes  :        803.87        795.82

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.7480: real time    6.1713


--------------------------------------- Iteration   1648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1274
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5261: real time    1.5263
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7022: real time    1.7492

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4877037E-01  (-0.9658379E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0599764 magnetization 

  free energy =  -0.461364436883E+03  energy without entropy=  -0.461101887879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0585: real time    1.0591
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2458: real time    1.2690

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6420586E-05  (-0.6396615E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0599573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7255
  0.7255

  free energy =  -0.461364443304E+03  energy without entropy=  -0.461101892318E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1144
    SETDIJ:  cpu time    0.0265: real time    0.0288
     EDDAV:  cpu time    0.8998: real time    0.9003
       DOS:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0196: real time    1.0453

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4316917E-07  (-0.1126887E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0599573 magnetization 

  free energy =  -0.461364443347E+03  energy without entropy=  -0.461101894349E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3360
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.85158  -627.68612  -627.37407     0.05372     0.59445     1.63082
  Hartree     5.59825     4.61755     4.35127    -0.09773     0.12059     0.85687
  E(xc)    -439.48389  -439.52123  -439.44610    -0.00015     0.00177     0.02378
  Local      20.06264    23.08775    24.57769     0.11304    -0.05223    -1.74228
  n-local   376.97214   376.97214   376.97214     0.00000     0.00000     0.00000
  augment    17.13935    17.13935    17.13935     0.00000     0.00000     0.00000
  Kinetic   620.07636   623.42637   620.28046    -0.18696     0.11771    -0.90905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.60178    10.12432     8.58925    -0.11808     0.78230    -0.13986
  in kB       2.07296     3.17903     2.69702    -0.03708     0.24564    -0.04392
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.74 kB
  Total+kin.     4.112       5.353       4.752      -0.095       0.339       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36444335 eV

  energy  without entropy=     -461.10189435  energy(sigma->0) =     -461.23316885
 
 d Force = 0.4875722E-01[ 0.293E-01, 0.682E-01]  d Energy = 0.4877685E-01-0.196E-04
 d Force = 0.1209527E+00[ 0.781E-01, 0.164E+00]  d Ewald  = 0.1209556E+00-0.298E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.364443  see above
  kinetic energy EKIN   =        10.012381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.08 K)
  nose potential ES     =        -9.993337
  nose kinetic   EPS    =         0.001309
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344090 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5822
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6405.62 KBytes
  max/ min on nodes  :        803.79        795.98

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9613: real time    6.3732


--------------------------------------- Iteration   1649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.3635: real time    1.3640
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5394: real time    1.5802

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.4654995E-01  (-0.9141086E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0598650 magnetization 

  free energy =  -0.461410993254E+03  energy without entropy=  -0.461148929136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1122
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0474: real time    1.0478
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2245: real time    1.2542

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3358000E-05  (-0.3338906E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0598479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  0.7115

  free energy =  -0.461410996612E+03  energy without entropy=  -0.461148934682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8197: real time    0.8200
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9316: real time    0.9598

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.2125944E-08  (-0.6816267E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0598479 magnetization 

  free energy =  -0.461410996610E+03  energy without entropy=  -0.461148932622E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2261: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.89891  -627.65883  -627.46459     0.02954     0.61795     1.68903
  Hartree     5.57791     4.62765     4.29770    -0.11211     0.11658     0.85973
  E(xc)    -439.48093  -439.52041  -439.44195     0.00053     0.00290     0.02423
  Local      20.09067    23.06664    24.72951     0.12455    -0.02364    -1.75524
  n-local   376.95905   376.95905   376.95905     0.00000     0.00000     0.00000
  augment    17.13838    17.13838    17.13838     0.00000     0.00000     0.00000
  Kinetic   620.08428   623.37943   620.26983    -0.22138     0.08548    -0.93380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.55897    10.08041     8.57643    -0.17888     0.79927    -0.11604
  in kB       2.05951     3.16524     2.69300    -0.05617     0.25097    -0.03644
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.74 kB
  Total+kin.     4.106       5.357       4.768      -0.112       0.342       0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41099661 eV

  energy  without entropy=     -461.14893262  energy(sigma->0) =     -461.27996462
 
 d Force = 0.4652999E-01[ 0.269E-01, 0.662E-01]  d Energy = 0.4655326E-01-0.233E-04
 d Force = 0.1105574E+00[ 0.674E-01, 0.154E+00]  d Ewald  = 0.1105597E+00-0.236E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.410997  see above
  kinetic energy EKIN   =        10.079835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.18 K)
  nose potential ES     =       -10.013908
  nose kinetic   EPS    =         0.000494
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344575 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3780: real time    0.5574
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6405.20 KBytes
  max/ min on nodes  :        803.91        795.94

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.6770: real time    6.0698


--------------------------------------- Iteration   1650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1263
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4641: real time    1.4644
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6395: real time    1.6860

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.4357596E-01  (-0.9103660E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0597752 magnetization 

  free energy =  -0.461454572572E+03  energy without entropy=  -0.461193036113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1078
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0595: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2370: real time    1.2619

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3710356E-05  (-0.3674458E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0597629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.6054

  free energy =  -0.461454576282E+03  energy without entropy=  -0.461193035123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8759: real time    0.8760
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0020: real time    1.0249

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4024514E-09  (-0.7527342E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0597629 magnetization 

  free energy =  -0.461454576283E+03  energy without entropy=  -0.461193038337E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.95191  -627.62679  -627.54278     0.01008     0.64391     1.73981
  Hartree     5.55942     4.64021     4.24689    -0.12462     0.11361     0.85858
  E(xc)    -439.48005  -439.52148  -439.43842     0.00107     0.00390     0.02469
  Local      20.11726    23.03753    24.86938     0.12818     0.00052    -1.75796
  n-local   376.94882   376.94882   376.94882     0.00000     0.00000     0.00000
  augment    17.13763    17.13763    17.13763     0.00000     0.00000     0.00000
  Kinetic   620.10756   623.32691   620.25955    -0.25350     0.05421    -0.95811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.52724    10.03135     8.56957    -0.23879     0.81616    -0.09299
  in kB       2.04955     3.14984     2.69084    -0.07498     0.25628    -0.02920
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.75 kB
  Total+kin.     4.100       5.358       4.785      -0.129       0.345       0.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45457628 eV

  energy  without entropy=     -461.19303834  energy(sigma->0) =     -461.32380731
 
 d Force = 0.4356300E-01[ 0.237E-01, 0.634E-01]  d Energy = 0.4357967E-01-0.167E-04
 d Force = 0.9914692E-01[ 0.557E-01, 0.143E+00]  d Ewald  = 0.9914844E-01-0.152E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.454576  see above
  kinetic energy EKIN   =        10.133588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.85 K)
  nose potential ES     =       -10.024017
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344968 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5443
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        803.48        795.55

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.8632: real time    6.2393


--------------------------------------- Iteration   1651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1590: real time    1.1594
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3343: real time    1.3757

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3993780E-01  (-0.8851528E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0597256 magnetization 

  free energy =  -0.461494514084E+03  energy without entropy=  -0.461233537954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1098
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0806: real time    1.0808
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2856

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2650956E-05  (-0.2640829E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0597128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  0.7529

  free energy =  -0.461494516735E+03  energy without entropy=  -0.461233544307E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1129
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8305: real time    0.8311
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9537: real time    0.9720

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1990202E-07  (-0.5535893E-07)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0597128 magnetization 

  free energy =  -0.461494516716E+03  energy without entropy=  -0.461233541718E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01060  -627.59031  -627.60757    -0.00534     0.67230     1.78272
  Hartree     5.54124     4.65736     4.20084    -0.13541     0.11195     0.85324
  E(xc)    -439.48117  -439.52392  -439.43578     0.00141     0.00474     0.02514
  Local      20.14412    22.99836    24.99439     0.12459     0.01923    -1.75018
  n-local   376.94461   376.94461   376.94461     0.00000     0.00000     0.00000
  augment    17.13717    17.13717    17.13717     0.00000     0.00000     0.00000
  Kinetic   620.14607   623.26899   620.25055    -0.28307     0.02442    -0.98113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.50994     9.98077     8.57272    -0.29780     0.83264    -0.07021
  in kB       2.04412     3.13396     2.69183    -0.09351     0.26145    -0.02205
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.75 kB
  Total+kin.     4.095       5.354       4.802      -0.144       0.347       0.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49451672 eV

  energy  without entropy=     -461.23354172  energy(sigma->0) =     -461.36402922
 
 d Force = 0.3992366E-01[ 0.199E-01, 0.599E-01]  d Energy = 0.3994043E-01-0.168E-04
 d Force = 0.8699385E-01[ 0.434E-01, 0.131E+00]  d Ewald  = 0.8699458E-01-0.724E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.494517  see above
  kinetic energy EKIN   =        10.171459
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.02 K)
  nose potential ES     =       -10.022338
  nose kinetic   EPS    =         0.000136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345260 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5757
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.89 KBytes
  max/ min on nodes  :        803.52        794.69

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.5236: real time    5.9292


--------------------------------------- Iteration   1652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1240
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9928: real time    0.9932
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.1690: real time    1.2167

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.3583652E-01  (-0.8720195E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0597116 magnetization 

  free energy =  -0.461530353251E+03  energy without entropy=  -0.461269976646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1350
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0713: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2969

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2437057E-05  (-0.2418700E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0596991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.461530355688E+03  energy without entropy=  -0.461269974908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8686: real time    0.8688
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9932: real time    1.0095

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.3740752E-08  (-0.5443844E-07)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0596991 magnetization 

  free energy =  -0.461530355684E+03  energy without entropy=  -0.461269978062E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2280: real time    0.2289
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.07494  -627.54990  -627.65806    -0.01743     0.70307     1.81739
  Hartree     5.52528     4.67674     4.15800    -0.14453     0.11159     0.84376
  E(xc)    -439.48383  -439.52689  -439.43430     0.00154     0.00543     0.02561
  Local      20.16922    22.95170    25.10581     0.11458     0.03183    -1.73181
  n-local   376.93854   376.93854   376.93854     0.00000     0.00000     0.00000
  augment    17.13702    17.13702    17.13702     0.00000     0.00000     0.00000
  Kinetic   620.20017   623.20628   620.24231    -0.30987    -0.00386    -1.00254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.49997     9.92200     8.57782    -0.35570     0.84807    -0.04759
  in kB       2.04099     3.11550     2.69343    -0.11169     0.26629    -0.01494
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.75 kB
  Total+kin.     4.089       5.345       4.816      -0.158       0.349       0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53035568 eV

  energy  without entropy=     -461.26997806  energy(sigma->0) =     -461.40016687
 
 d Force = 0.3583279E-01[ 0.157E-01, 0.559E-01]  d Energy = 0.3583897E-01-0.618E-05
 d Force = 0.7441492E-01[ 0.308E-01, 0.118E+00]  d Ewald  = 0.7441457E-01 0.354E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2274


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.530356  see above
  kinetic energy EKIN   =        10.191937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.66 K)
  nose potential ES     =       -10.007938
  nose kinetic   EPS    =         0.000927
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345429 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.5936
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        802.70        793.91

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.4040: real time    5.8502


--------------------------------------- Iteration   1653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1311
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.3489: real time    1.3491
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5250: real time    1.5767

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.3147375E-01  (-0.8705271E-04)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0597286 magnetization 

  free energy =  -0.461561829438E+03  energy without entropy=  -0.461302073168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1122
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2383: real time    1.2647

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3003631E-05  (-0.2979354E-05)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0597162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946

  free energy =  -0.461561832441E+03  energy without entropy=  -0.461302081290E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8537: real time    0.8538
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9768: real time    0.9960

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1478520E-07  (-0.6467169E-07)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0597162 magnetization 

  free energy =  -0.461561832427E+03  energy without entropy=  -0.461302078038E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.14485  -627.50622  -627.69357    -0.02698     0.73614     1.84357
  Hartree     5.50980     4.70017     4.11994    -0.15223     0.11285     0.82986
  E(xc)    -439.48737  -439.52946  -439.43422     0.00146     0.00600     0.02606
  Local      20.19452    22.89616    25.20154     0.09923     0.03731    -1.70246
  n-local   376.93480   376.93480   376.93480     0.00000     0.00000     0.00000
  augment    17.13711    17.13711    17.13711     0.00000     0.00000     0.00000
  Kinetic   620.26864   623.13889   620.23547    -0.33382    -0.03020    -1.02151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.50116     9.85997     8.58959    -0.41232     0.86211    -0.02449
  in kB       2.04136     3.09603     2.69713    -0.12947     0.27070    -0.00769
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.75 kB
  Total+kin.     4.082       5.331       4.829      -0.171       0.350       0.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56183243 eV

  energy  without entropy=     -461.30207804  energy(sigma->0) =     -461.43195523
 
 d Force = 0.3147482E-01[ 0.114E-01, 0.516E-01]  d Energy = 0.3147674E-01-0.192E-05
 d Force = 0.6174524E-01[ 0.183E-01, 0.105E+00]  d Ewald  = 0.6174383E-01 0.141E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.561832  see above
  kinetic energy EKIN   =        10.194200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.73 K)
  nose potential ES     =        -9.980310
  nose kinetic   EPS    =         0.002466
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345477 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5395
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        802.81        794.80

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.7257: real time    6.0767


--------------------------------------- Iteration   1654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.4374: real time    1.4375
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6127: real time    1.6556

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.2699815E-01  (-0.8653684E-04)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0597677 magnetization 

  free energy =  -0.461588830591E+03  energy without entropy=  -0.461329716896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1102
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0474: real time    1.0476
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2288: real time    1.2517

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3762278E-05  (-0.3768125E-05)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0597613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6993
  0.6993

  free energy =  -0.461588834353E+03  energy without entropy=  -0.461329718090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8224: real time    0.8225
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9464: real time    0.9636

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.3010427E-09  (-0.7317372E-07)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0597613 magnetization 

  free energy =  -0.461588834353E+03  energy without entropy=  -0.461329722000E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3337: real time    0.3362
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.22026  -627.46006  -627.71366    -0.03478     0.77143     1.86112
  Hartree     5.49651     4.72509     4.08511    -0.15858     0.11583     0.81171
  E(xc)    -439.49127  -439.53115  -439.43555     0.00123     0.00645     0.02652
  Local      20.21827    22.83498    25.28315     0.07950     0.03509    -1.66217
  n-local   376.94851   376.94851   376.94851     0.00000     0.00000     0.00000
  augment    17.13745    17.13745    17.13745     0.00000     0.00000     0.00000
  Kinetic   620.35117   623.06709   620.22978    -0.35479    -0.05452    -1.03802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.52890     9.81041     8.62329    -0.46742     0.87427    -0.00085
  in kB       2.05007     3.08047     2.70771    -0.14677     0.27452    -0.00027
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.75 kB
  Total+kin.     4.080       5.316       4.845      -0.182       0.351       0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58883435 eV

  energy  without entropy=     -461.32972200  energy(sigma->0) =     -461.45927818
 
 d Force = 0.2699555E-01[ 0.694E-02, 0.471E-01]  d Energy = 0.2700193E-01-0.638E-05
 d Force = 0.4934370E-01[ 0.605E-02, 0.926E-01]  d Ewald  = 0.4934120E-01 0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.588834  see above
  kinetic energy EKIN   =        10.178115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.23 K)
  nose potential ES     =        -9.939400
  nose kinetic   EPS    =         0.004709
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345411 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5319
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        802.66        795.82

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.7709: real time    6.1090


--------------------------------------- Iteration   1655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4450: real time    1.4457
       DOS:  cpu time    0.0024: real time    0.0184
    CHARGE:  cpu time    0.0603: real time    0.0614
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6213: real time    1.6743

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.2253379E-01  (-0.8460913E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0598393 magnetization 

  free energy =  -0.461611368143E+03  energy without entropy=  -0.461352900781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1085: real time    0.1320
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0588: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2860

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3487379E-05  (-0.3445050E-05)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0598350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5787
  0.5787

  free energy =  -0.461611371630E+03  energy without entropy=  -0.461352910511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8080: real time    0.8083
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9357: real time    0.9538

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3730383E-07  (-0.7725666E-07)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0598350 magnetization 

  free energy =  -0.461611371593E+03  energy without entropy=  -0.461352905953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.30104  -627.41236  -627.71814    -0.04163     0.80882     1.86999
  Hartree     5.48375     4.75361     4.05489    -0.16388     0.12059     0.78928
  E(xc)    -439.49523  -439.53208  -439.43807     0.00090     0.00677     0.02701
  Local      20.24247    22.76685    25.34907     0.05670     0.02452    -1.61093
  n-local   376.96592   376.96592   376.96592     0.00000     0.00000     0.00000
  augment    17.13803    17.13803    17.13803     0.00000     0.00000     0.00000
  Kinetic   620.44616   622.99093   620.22599    -0.37290    -0.07642    -1.05142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.56857     9.75942     8.66621    -0.52081     0.88428     0.02392
  in kB       2.06253     3.06445     2.72119    -0.16354     0.27766     0.00751
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.74 kB
  Total+kin.     4.078       5.297       4.860      -0.193       0.352       0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61137159 eV

  energy  without entropy=     -461.35290595  energy(sigma->0) =     -461.48213877
 
 d Force = 0.2254945E-01[ 0.260E-02, 0.425E-01]  d Energy = 0.2253724E-01 0.122E-04
 d Force = 0.3755842E-01[-0.542E-02, 0.805E-01]  d Ewald  = 0.3755483E-01 0.359E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.611372  see above
  kinetic energy EKIN   =        10.144251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.18 K)
  nose potential ES     =        -9.885604
  nose kinetic   EPS    =         0.007515
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345210 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5997
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        802.66        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.8033: real time    6.2294


--------------------------------------- Iteration   1656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1282
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.3131: real time    1.3133
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4906: real time    1.5371

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.1834152E-01  (-0.9202856E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0599278 magnetization 

  free energy =  -0.461629713145E+03  energy without entropy=  -0.461371889450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0607: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0610: real time    0.0615
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2573: real time    1.2781

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3077164E-05  (-0.3080231E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0599247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.461629716222E+03  energy without entropy=  -0.461371887411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1312
    SETDIJ:  cpu time    0.0265: real time    0.0278
     EDDAV:  cpu time    0.8463: real time    0.8475
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9689: real time    1.0092

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1722037E-07  (-0.6438556E-07)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0599247 magnetization 

  free energy =  -0.461629716205E+03  energy without entropy=  -0.461371891831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.38709  -627.36411  -627.70706    -0.04830     0.84819     1.87026
  Hartree     5.47303     4.78262     4.02785    -0.16836     0.12747     0.76263
  E(xc)    -439.49925  -439.53289  -439.44146     0.00050     0.00695     0.02754
  Local      20.26573    22.69591    25.40102     0.03210     0.00495    -1.54875
  n-local   376.98471   376.98471   376.98471     0.00000     0.00000     0.00000
  augment    17.13875    17.13875    17.13875     0.00000     0.00000     0.00000
  Kinetic   620.55238   622.91050   620.22390    -0.38816    -0.09599    -1.06177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.61677     9.70401     8.71623    -0.57221     0.89156     0.04992
  in kB       2.07766     3.04706     2.73689    -0.17967     0.27995     0.01568
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.74 kB
  Total+kin.     4.075       5.273       4.874      -0.202       0.352       0.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62971621 eV

  energy  without entropy=     -461.37189183  energy(sigma->0) =     -461.50080402
 
 d Force = 0.1835278E-01[-0.141E-02, 0.381E-01]  d Energy = 0.1834461E-01 0.817E-05
 d Force = 0.2672618E-01[-0.158E-01, 0.693E-01]  d Ewald  = 0.2672132E-01 0.486E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2128


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.629716  see above
  kinetic energy EKIN   =        10.093907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.61 K)
  nose potential ES     =        -9.819758
  nose kinetic   EPS    =         0.010660
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344906 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.6249
    FEWALD:  cpu time    0.0244: real time    0.0250

 real space projection operators:
  total allocation   :       6405.62 KBytes
  max/ min on nodes  :        803.05        797.77

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.7055: real time    6.1743


--------------------------------------- Iteration   1657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.2118: real time    1.2125
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0607: real time    0.0616
    MIXING:  cpu time    0.0047: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.3887: real time    1.4326

 eigenvalue-minimisations  :   644
 total energy-change (2. order) :-0.1449472E-01  (-0.7989498E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0600253 magnetization 

  free energy =  -0.461644210944E+03  energy without entropy=  -0.461387004040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0954: real time    1.0957
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0609: real time    0.0616
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2902: real time    1.3130

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2960888E-05  (-0.2952096E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0600237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6255
  0.6255

  free energy =  -0.461644213905E+03  energy without entropy=  -0.461387014347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8980: real time    0.8983
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0224: real time    1.0435

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.2380557E-07  (-0.7280453E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0600237 magnetization 

  free energy =  -0.461644213881E+03  energy without entropy=  -0.461387008470E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.47826  -627.31640  -627.68074    -0.05550     0.88938     1.86211
  Hartree     5.46285     4.81408     4.00463    -0.17212     0.13622     0.73160
  E(xc)    -439.50334  -439.53419  -439.44553     0.00006     0.00700     0.02808
  Local      20.28991    22.62128    25.43861     0.00683    -0.02356    -1.47551
  n-local   377.00735   377.00735   377.00735     0.00000     0.00000     0.00000
  augment    17.13955    17.13955    17.13955     0.00000     0.00000     0.00000
  Kinetic   620.66815   622.82549   620.22405    -0.40078    -0.11297    -1.06863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.67472     9.64566     8.77642    -0.62152     0.89606     0.07766
  in kB       2.09586     3.02873     2.75579    -0.19516     0.28136     0.02438
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.73 kB
  Total+kin.     4.072       5.244       4.888      -0.211       0.351       0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64421388 eV

  energy  without entropy=     -461.38700847  energy(sigma->0) =     -461.51561118
 
 d Force = 0.1449013E-01[-0.512E-02, 0.341E-01]  d Energy = 0.1449768E-01-0.755E-05
 d Force = 0.1714804E-01[-0.249E-01, 0.592E-01]  d Ewald  = 0.1714233E-01 0.571E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2119


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.644214  see above
  kinetic energy EKIN   =        10.028931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.59 K)
  nose potential ES     =        -9.743102
  nose kinetic   EPS    =         0.013864
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344521 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5565
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        802.77        797.27

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.6889: real time    6.0843


--------------------------------------- Iteration   1658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4772: real time    1.4777
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6537: real time    1.6989

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.1103135E-01  (-0.8004363E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601298 magnetization 

  free energy =  -0.461655245255E+03  energy without entropy=  -0.461398626907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0500: real time    1.0504
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2600

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3846433E-05  (-0.3823290E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898

  free energy =  -0.461655249101E+03  energy without entropy=  -0.461398624973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8021: real time    0.8023
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9239: real time    0.9419

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.3283731E-08  (-0.7133758E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601385 magnetization 

  free energy =  -0.461655249098E+03  energy without entropy=  -0.461398629729E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.57439  -627.27033  -627.63977    -0.06391     0.93224     1.84583
  Hartree     5.45420     4.84475     3.98439    -0.17550     0.14708     0.69633
  E(xc)    -439.50746  -439.53626  -439.45016    -0.00042     0.00689     0.02853
  Local      20.31422    22.54740    25.46340    -0.01764    -0.06129    -1.39139
  n-local   377.02665   377.02665   377.02665     0.00000     0.00000     0.00000
  augment    17.14047    17.14047    17.14047     0.00000     0.00000     0.00000
  Kinetic   620.79231   622.73594   620.22626    -0.41090    -0.12758    -1.07209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.73450     9.57714     8.83974    -0.66837     0.89735     0.10720
  in kB       2.11463     3.00722     2.77567    -0.20987     0.28177     0.03366
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.73 kB
  Total+kin.     4.067       5.209       4.900      -0.218       0.350       0.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65524910 eV

  energy  without entropy=     -461.39862973  energy(sigma->0) =     -461.52693941
 
 d Force = 0.1104377E-01[-0.835E-02, 0.304E-01]  d Energy = 0.1103522E-01 0.855E-05
 d Force = 0.9093053E-02[-0.324E-01, 0.505E-01]  d Ewald  = 0.9086564E-02 0.649E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.655249  see above
  kinetic energy EKIN   =         9.951629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.19 K)
  nose potential ES     =        -9.657241
  nose kinetic   EPS    =         0.016822
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344039 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5616
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.27        796.99

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.8031: real time    6.1589


--------------------------------------- Iteration   1659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5159: real time    1.5162
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6926: real time    1.7311

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.8225078E-02  (-0.8050784E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602585 magnetization 

  free energy =  -0.461663474179E+03  energy without entropy=  -0.461407389480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0603: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0608: real time    0.0613
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2418: real time    1.2740

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4890133E-05  (-0.4874215E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5916
  0.5916

  free energy =  -0.461663479070E+03  energy without entropy=  -0.461407403522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8622: real time    0.8626
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9908: real time    1.0040

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2433944E-07  (-0.9868111E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602630 magnetization 

  free energy =  -0.461663479045E+03  energy without entropy=  -0.461407395780E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.67529  -627.22699  -627.58498    -0.07411     0.97658     1.82180
  Hartree     5.44580     4.87702     3.96710    -0.17852     0.15998     0.65706
  E(xc)    -439.51157  -439.53892  -439.45544    -0.00087     0.00663     0.02882
  Local      20.34033    22.47292    25.47621    -0.04031    -0.10807    -1.29683
  n-local   377.04189   377.04189   377.04189     0.00000     0.00000     0.00000
  augment    17.14144    17.14144    17.14144     0.00000     0.00000     0.00000
  Kinetic   620.92295   622.64184   620.23057    -0.41890    -0.13965    -1.07188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.79407     9.49772     8.90531    -0.71272     0.89547     0.13897
  in kB       2.13333     2.98228     2.79626    -0.22379     0.28118     0.04364
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.71 kB
  Total+kin.     4.061       5.167       4.911      -0.225       0.349       0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66347905 eV

  energy  without entropy=     -461.40739578  energy(sigma->0) =     -461.53543741
 
 d Force = 0.8211170E-02[-0.109E-01, 0.273E-01]  d Energy = 0.8229947E-02-0.188E-04
 d Force = 0.2770569E-02[-0.380E-01, 0.436E-01]  d Ewald  = 0.2763036E-02 0.753E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.663479  see above
  kinetic energy EKIN   =         9.864798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.49 K)
  nose potential ES     =        -9.564080
  nose kinetic   EPS    =         0.019242
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343519 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5780
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        802.27        797.73

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9146: real time    6.3050


--------------------------------------- Iteration   1660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0264: real time    0.0274
     EDDAV:  cpu time    1.5182: real time    1.5188
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0610: real time    0.0617
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6954: real time    1.7355

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6127377E-02  (-0.7738325E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603864 magnetization 

  free energy =  -0.461669606447E+03  energy without entropy=  -0.461414004834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0474: real time    1.0476
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2375: real time    1.2573

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4790985E-05  (-0.4777457E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343

  free energy =  -0.461669611238E+03  energy without entropy=  -0.461414001693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1070
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8566: real time    0.8568
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9822: real time    0.9916

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3171408E-08  (-0.9327444E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603898 magnetization 

  free energy =  -0.461669611241E+03  energy without entropy=  -0.461414007436E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.78074  -627.18745  -627.51742    -0.08659     1.02220     1.79050
  Hartree     5.43850     4.90723     3.95223    -0.18148     0.17487     0.61385
  E(xc)    -439.51569  -439.54173  -439.46143    -0.00124     0.00622     0.02895
  Local      20.36760    22.40268    25.47867    -0.05994    -0.16358    -1.19196
  n-local   377.06301   377.06301   377.06301     0.00000     0.00000     0.00000
  augment    17.14243    17.14243    17.14243     0.00000     0.00000     0.00000
  Kinetic   621.05857   622.54325   620.23638    -0.42501    -0.14942    -1.06835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.86219     9.41794     8.98239    -0.75426     0.89030     0.17300
  in kB       2.15472     2.95723     2.82047    -0.23684     0.27955     0.05432
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.70 kB
  Total+kin.     4.056       5.123       4.923      -0.231       0.348       0.189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66961124 eV

  energy  without entropy=     -461.41400744  energy(sigma->0) =     -461.54180934
 
 d Force = 0.6137564E-02[-0.126E-01, 0.249E-01]  d Energy = 0.6132196E-02 0.537E-05
 d Force =-0.1654798E-02[-0.417E-01, 0.384E-01]  d Ewald  =-0.1662679E-02 0.788E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.669611  see above
  kinetic energy EKIN   =         9.771559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.60 K)
  nose potential ES     =        -9.465762
  nose kinetic   EPS    =         0.020883
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342931 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5835
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.15        797.42

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9050: real time    6.2797


--------------------------------------- Iteration   1661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1232
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.4226: real time    1.4230
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5992: real time    1.6422

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.4788445E-02  (-0.7346727E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605037 magnetization 

  free energy =  -0.461674399683E+03  energy without entropy=  -0.461419199560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0823: real time    1.0825
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2734: real time    1.2897

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3644433E-05  (-0.3633008E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5898
  0.5898

  free energy =  -0.461674403328E+03  energy without entropy=  -0.461419214910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.2422
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8638: real time    0.8641
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9744: real time    1.1352

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.3204559E-07  (-0.7764859E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605094 magnetization 

  free energy =  -0.461674403295E+03  energy without entropy=  -0.461419206172E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.89048  -627.15269  -627.43832    -0.10172     1.06889     1.75245
  Hartree     5.43126     4.93770     3.93929    -0.18443     0.19170     0.56688
  E(xc)    -439.51991  -439.54426  -439.46825    -0.00152     0.00567     0.02896
  Local      20.39739    22.33530    25.47243    -0.07567    -0.22743    -1.07725
  n-local   377.08329   377.08329   377.08329     0.00000     0.00000     0.00000
  augment    17.14338    17.14338    17.14338     0.00000     0.00000     0.00000
  Kinetic   621.19737   622.44017   620.24341    -0.42961    -0.15689    -1.06129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.93080     9.33140     9.06373    -0.79295     0.88194     0.20974
  in kB       2.17627     2.93006     2.84601    -0.24899     0.27693     0.06586
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.69 kB
  Total+kin.     4.051       5.075       4.936      -0.236       0.346       0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67440330 eV

  energy  without entropy=     -461.41920617  energy(sigma->0) =     -461.54680473
 
 d Force = 0.4794860E-02[-0.137E-01, 0.233E-01]  d Energy = 0.4792055E-02 0.280E-05
 d Force =-0.4095892E-02[-0.435E-01, 0.353E-01]  d Ewald  =-0.4104460E-02 0.857E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2335


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.674403  see above
  kinetic energy EKIN   =         9.675085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.60 K)
  nose potential ES     =        -9.364588
  nose kinetic   EPS    =         0.021584
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342321 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5877
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        802.46        798.20

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8339: real time    6.4070


--------------------------------------- Iteration   1662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1230
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.3629: real time    1.3635
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5405: real time    1.5826

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.4115309E-02  (-0.7109345E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0606153 magnetization 

  free energy =  -0.461678518636E+03  energy without entropy=  -0.461423650903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1289
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0477: real time    1.0478
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2344: real time    1.2716

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3223327E-05  (-0.3196230E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0606292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5877
  0.5877

  free energy =  -0.461678521860E+03  energy without entropy=  -0.461423645939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5275: real time    0.6895
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8340: real time    0.8344
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.3901: real time    1.5532

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2051365E-07  (-0.7058146E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0606292 magnetization 

  free energy =  -0.461678521839E+03  energy without entropy=  -0.461423652726E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2960
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.00423  -627.12362  -627.34912    -0.11979     1.11643     1.70823
  Hartree     5.42441     4.96527     3.92818    -0.18752     0.21035     0.51631
  E(xc)    -439.52434  -439.54630  -439.47586    -0.00173     0.00501     0.02889
  Local      20.42948    22.27512    25.45886    -0.08662    -0.29896    -0.95307
  n-local   377.10933   377.10933   377.10933     0.00000     0.00000     0.00000
  augment    17.14432    17.14432    17.14432     0.00000     0.00000     0.00000
  Kinetic   621.33830   622.33259   620.25102    -0.43293    -0.16244    -1.05111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.00579     9.24522     9.15525    -0.82860     0.87040     0.24925
  in kB       2.19982     2.90299     2.87474    -0.26018     0.27330     0.07826
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.68 kB
  Total+kin.     4.049       5.026       4.951      -0.241       0.344       0.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67852184 eV

  energy  without entropy=     -461.42365273  energy(sigma->0) =     -461.55108728
 
 d Force = 0.4148920E-02[-0.140E-01, 0.223E-01]  d Energy = 0.4118544E-02 0.304E-04
 d Force =-0.4517059E-02[-0.432E-01, 0.341E-01]  d Ewald  =-0.4525659E-02 0.860E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2088


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.678522  see above
  kinetic energy EKIN   =         9.578501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.60 K)
  nose potential ES     =        -9.262937
  nose kinetic   EPS    =         0.021278
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341679 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5853
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        802.34        797.93

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1546: real time    6.7693


--------------------------------------- Iteration   1663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4814: real time    1.4816
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6582: real time    1.6981

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.4306497E-02  (-0.6544133E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0607293 magnetization 

  free energy =  -0.461682828357E+03  energy without entropy=  -0.461428193727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1102
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2649

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3759348E-05  (-0.3746296E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0607340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  0.6312

  free energy =  -0.461682832116E+03  energy without entropy=  -0.461428208902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1062: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8397: real time    0.8399
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9744: real time    0.9880

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1458602E-07  (-0.8078025E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0607340 magnetization 

  free energy =  -0.461682832101E+03  energy without entropy=  -0.461428199685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.12164  -627.10102  -627.25137    -0.14096     1.16457     1.65846
  Hartree     5.41728     4.99185     3.91786    -0.19082     0.23072     0.46246
  E(xc)    -439.52904  -439.54789  -439.48410    -0.00186     0.00425     0.02876
  Local      20.46473    22.22105    25.44037    -0.09214    -0.37737    -0.82009
  n-local   377.12885   377.12885   377.12885     0.00000     0.00000     0.00000
  augment    17.14514    17.14514    17.14514     0.00000     0.00000     0.00000
  Kinetic   621.47978   622.22065   620.25837    -0.43533    -0.16634    -1.03769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.07360     9.14713     9.24363    -0.86110     0.85583     0.29189
  in kB       2.22111     2.87220     2.90249    -0.27039     0.26873     0.09165
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.66 kB
  Total+kin.     4.045       4.973       4.966      -0.246       0.342       0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68283210 eV

  energy  without entropy=     -461.42819969  energy(sigma->0) =     -461.55551589
 
 d Force = 0.4313150E-02[-0.135E-01, 0.221E-01]  d Energy = 0.4310262E-02 0.289E-05
 d Force =-0.2933086E-02[-0.409E-01, 0.350E-01]  d Ewald  =-0.2941906E-02 0.882E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.2360


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.682832  see above
  kinetic energy EKIN   =         9.484942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.69 K)
  nose potential ES     =        -9.163193
  nose kinetic   EPS    =         0.020002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341081 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3734: real time    0.5735
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        801.68        797.89

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9516: real time    6.3765


--------------------------------------- Iteration   1664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5246: real time    1.5249
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7008: real time    1.7391

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.5218662E-02  (-0.6503416E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0608092 magnetization 

  free energy =  -0.461688050778E+03  energy without entropy=  -0.461433565567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1131
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0449: real time    1.0456
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2532

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4751997E-05  (-0.4732034E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0608168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6045
  0.6045

  free energy =  -0.461688055530E+03  energy without entropy=  -0.461433559634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1086
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8415: real time    0.8419
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9634: real time    0.9794

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.5892616E-08  (-0.8873845E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0608168 magnetization 

  free energy =  -0.461688055536E+03  energy without entropy=  -0.461433567741E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2938: real time    0.2941
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.24233  -627.08553  -627.14672    -0.16527     1.21307     1.60379
  Hartree     5.40996     5.01431     3.90871    -0.19435     0.25256     0.40550
  E(xc)    -439.53387  -439.54889  -439.49241    -0.00189     0.00342     0.02858
  Local      20.50302    22.17724    25.41796    -0.09175    -0.46153    -0.67882
  n-local   377.14356   377.14356   377.14356     0.00000     0.00000     0.00000
  augment    17.14578    17.14578    17.14578     0.00000     0.00000     0.00000
  Kinetic   621.62087   622.10425   620.26444    -0.43700    -0.16911    -1.02144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.13550     9.03923     9.32982    -0.89025     0.83840     0.33760
  in kB       2.24054     2.83831     2.92956    -0.27954     0.26326     0.10601
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.65 kB
  Total+kin.     4.042       4.918       4.980      -0.250       0.339       0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68805554 eV

  energy  without entropy=     -461.43356774  energy(sigma->0) =     -461.56081164
 
 d Force = 0.5228374E-02[-0.123E-01, 0.228E-01]  d Energy = 0.5223434E-02 0.494E-05
 d Force = 0.5623696E-03[-0.367E-01, 0.378E-01]  d Ewald  = 0.5540089E-03 0.836E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.688056  see above
  kinetic energy EKIN   =         9.397316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.97 K)
  nose potential ES     =        -9.067665
  nose kinetic   EPS    =         0.017889
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340516 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3731: real time    0.6922
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        802.30        798.01

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8783: real time    6.3833


--------------------------------------- Iteration   1665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1286
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5367: real time    1.5372
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7157: real time    1.7637

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.6764575E-02  (-0.6680476E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0608691 magnetization 

  free energy =  -0.461694820104E+03  energy without entropy=  -0.461440374573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0585: real time    1.0590
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2417: real time    1.2644

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5444953E-05  (-0.5452413E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0608797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.7070

  free energy =  -0.461694825549E+03  energy without entropy=  -0.461440388818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8685: real time    0.8691
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9922: real time    1.0116

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2888191E-07  (-0.9059307E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0608797 magnetization 

  free energy =  -0.461694825578E+03  energy without entropy=  -0.461440381118E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.36584  -627.07765  -627.03691    -0.19269     1.26168     1.54486
  Hartree     5.40196     5.03510     3.89914    -0.19808     0.27568     0.34576
  E(xc)    -439.53846  -439.54893  -439.49999    -0.00176     0.00253     0.02835
  Local      20.54485    22.14189    25.39464    -0.08513    -0.55041    -0.53011
  n-local   377.16275   377.16275   377.16275     0.00000     0.00000     0.00000
  augment    17.14628    17.14628    17.14628     0.00000     0.00000     0.00000
  Kinetic   621.76064   621.98379   620.26830    -0.43830    -0.17118    -1.00219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20069     8.93173     9.42272    -0.91597     0.81830     0.38666
  in kB       2.26101     2.80456     2.95873    -0.28761     0.25694     0.12141
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.63 kB
  Total+kin.     4.042       4.863       4.998      -0.254       0.336       0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69482558 eV

  energy  without entropy=     -461.44038112  energy(sigma->0) =     -461.56760335
 
 d Force = 0.6770870E-02[-0.105E-01, 0.241E-01]  d Energy = 0.6770043E-02 0.828E-06
 d Force = 0.5828418E-02[-0.308E-01, 0.425E-01]  d Ewald  = 0.5820081E-02 0.834E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2408


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.694826  see above
  kinetic energy EKIN   =         9.318183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.51 K)
  nose potential ES     =        -8.978514
  nose kinetic   EPS    =         0.015151
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340006 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.7617
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        802.58        797.81

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9226: real time    6.5679


--------------------------------------- Iteration   1666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1355
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5576: real time    1.5581
       DOS:  cpu time    0.0024: real time    0.0048
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7338: real time    1.7917

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.8961376E-02  (-0.6835569E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609111 magnetization 

  free energy =  -0.461703786925E+03  energy without entropy=  -0.461449293685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0495: real time    1.0500
       DOS:  cpu time    0.0025: real time    0.0044
    CHARGE:  cpu time    0.0609: real time    0.0615
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2334: real time    1.2647

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6061935E-05  (-0.6050944E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5852
  0.5852

  free energy =  -0.461703792987E+03  energy without entropy=  -0.461449289061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8609: real time    0.8613
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9799: real time    1.0047

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2812021E-07  (-0.1005790E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609207 magnetization 

  free energy =  -0.461703793015E+03  energy without entropy=  -0.461449296862E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.49167  -627.07773  -626.92369    -0.22304     1.31011     1.48232
  Hartree     5.39327     5.05053     3.89036    -0.20208     0.29988     0.28348
  E(xc)    -439.54245  -439.54754  -439.50596    -0.00146     0.00158     0.02810
  Local      20.59004    22.11952    25.37046    -0.07211    -0.64276    -0.37463
  n-local   377.17500   377.17500   377.17500     0.00000     0.00000     0.00000
  augment    17.14662    17.14662    17.14662     0.00000     0.00000     0.00000
  Kinetic   621.89862   621.85908   620.26902    -0.43929    -0.17317    -0.98043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.25793     8.81399     9.51031    -0.93797     0.79565     0.43884
  in kB       2.27899     2.76759     2.98623    -0.29452     0.24983     0.13780
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.62 kB
  Total+kin.     4.042       4.806       5.016      -0.258       0.333       0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.70379302 eV

  energy  without entropy=     -461.44929686  energy(sigma->0) =     -461.57654494
 
 d Force = 0.8960296E-02[-0.805E-02, 0.260E-01]  d Energy = 0.8967437E-02-0.714E-05
 d Force = 0.1269369E-01[-0.234E-01, 0.488E-01]  d Ewald  = 0.1268573E-01 0.797E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.703793  see above
  kinetic energy EKIN   =         9.249859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.39 K)
  nose potential ES     =        -8.897695
  nose kinetic   EPS    =         0.012055
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339573 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.8090
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.62        798.32

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9359: real time    6.6368


--------------------------------------- Iteration   1667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1329
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.4092: real time    1.4098
       DOS:  cpu time    0.0023: real time    0.0038
    CHARGE:  cpu time    0.0608: real time    0.0616
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.5863: real time    1.6443

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1175488E-01  (-0.6283041E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609268 magnetization 

  free energy =  -0.461715547862E+03  energy without entropy=  -0.461460898707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1210: real time    0.2334
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0374: real time    1.0378
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0613: real time    0.0617
    MIXING:  cpu time    0.0045: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.3655

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3396889E-05  (-0.3399919E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216

  free energy =  -0.461715551259E+03  energy without entropy=  -0.461460912925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8177: real time    0.8183
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9380: real time    0.9686

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1157832E-07  (-0.6656244E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609299 magnetization 

  free energy =  -0.461715551248E+03  energy without entropy=  -0.461460904117E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.61925  -627.08594  -626.80882    -0.25607     1.35808     1.41682
  Hartree     5.38346     5.06356     3.88033    -0.20624     0.32493     0.21908
  E(xc)    -439.54548  -439.54439  -439.50967    -0.00096     0.00059     0.02785
  Local      20.63886    22.10753    25.34882    -0.05274    -0.73733    -0.21344
  n-local   377.18051   377.18051   377.18051     0.00000     0.00000     0.00000
  augment    17.14669    17.14669    17.14669     0.00000     0.00000     0.00000
  Kinetic   622.03387   621.73069   620.26554    -0.44024    -0.17561    -0.95593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.30718     8.68718     9.59192    -0.95624     0.77066     0.49437
  in kB       2.29445     2.72777     3.01186    -0.30026     0.24199     0.15523
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.61 kB
  Total+kin.     4.044       4.749       5.034      -0.261       0.330       0.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71555125 eV

  energy  without entropy=     -461.46090412  energy(sigma->0) =     -461.58822768
 
 d Force = 0.1172734E-01[-0.504E-02, 0.285E-01]  d Energy = 0.1175823E-01-0.309E-04
 d Force = 0.2092871E-01[-0.147E-01, 0.565E-01]  d Ewald  = 0.2092090E-01 0.781E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.715551  see above
  kinetic energy EKIN   =         9.194307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.66 K)
  nose potential ES     =        -8.826892
  nose kinetic   EPS    =         0.008891
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339245 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3780: real time    0.6100
    FEWALD:  cpu time    0.0241: real time    0.0246

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        802.50        798.67

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.7535: real time    6.3168


--------------------------------------- Iteration   1668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1444
    SETDIJ:  cpu time    0.0263: real time    0.0276
     EDDAV:  cpu time    1.5220: real time    1.5225
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0650
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6992: real time    1.7717

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1489081E-01  (-0.6452631E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0609061 magnetization 

  free energy =  -0.461730442073E+03  energy without entropy=  -0.461475560824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0373: real time    1.0376
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2262: real time    1.2473

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4820928E-05  (-0.4787259E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0609107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.461730446894E+03  energy without entropy=  -0.461475553901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8625: real time    0.8628
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9860: real time    1.0075

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.8514689E-08  (-0.8937610E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0609107 magnetization 

  free energy =  -0.461730446886E+03  energy without entropy=  -0.461475563116E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0600
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2945
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.74795  -627.10231  -626.69403    -0.29143     1.40526     1.34897
  Hartree     5.37259     5.07093     3.87024    -0.21045     0.35061     0.15278
  E(xc)    -439.54734  -439.53939  -439.51080    -0.00028    -0.00044     0.02758
  Local      20.69094    22.10969    25.32976    -0.02738    -0.83276    -0.04732
  n-local   377.18247   377.18247   377.18247     0.00000     0.00000     0.00000
  augment    17.14655    17.14655    17.14655     0.00000     0.00000     0.00000
  Kinetic   622.16624   621.59907   620.25680    -0.44109    -0.17905    -0.92910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.35202     8.55553     9.66950    -0.97064     0.74362     0.55292
  in kB       2.30853     2.68643     3.03622    -0.30478     0.23350     0.17362
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.60 kB
  Total+kin.     4.048       4.692       5.053      -0.264       0.326       0.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73044689 eV

  energy  without entropy=     -461.47556312  energy(sigma->0) =     -461.60300500
 
 d Force = 0.1490635E-01[-0.172E-02, 0.315E-01]  d Energy = 0.1489564E-01 0.107E-04
 d Force = 0.3029352E-01[-0.492E-02, 0.655E-01]  d Ewald  = 0.3028661E-01 0.691E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2495


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0110

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.730447  see above
  kinetic energy EKIN   =         9.153019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.38 K)
  nose potential ES     =        -8.767478
  nose kinetic   EPS    =         0.005938
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338968 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.6480
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.23        798.67

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8830: real time    6.4660


--------------------------------------- Iteration   1669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1248
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.7705: real time    0.7707
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.9469: real time    0.9934

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.1830823E-01  (-0.6309660E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608632 magnetization 

  free energy =  -0.461748755123E+03  energy without entropy=  -0.461493548806E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0274
     EDDAV:  cpu time    1.1762: real time    1.1768
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0612: real time    0.0618
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3657: real time    1.3893

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1566128E-05  (-0.1562100E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965

  free energy =  -0.461748756690E+03  energy without entropy=  -0.461493559713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.7737: real time    0.7744
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.8985: real time    0.9186

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2435354E-07  (-0.3556124E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608621 magnetization 

  free energy =  -0.461748756665E+03  energy without entropy=  -0.461493551335E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.87708  -627.12670  -626.58100    -0.32869     1.45135     1.27937
  Hartree     5.36053     5.07517     3.85834    -0.21462     0.37664     0.08491
  E(xc)    -439.54796  -439.53272  -439.50962     0.00055    -0.00146     0.02727
  Local      20.74606    22.12361    25.31625     0.00365    -0.92764     0.12274
  n-local   377.17526   377.17526   377.17526     0.00000     0.00000     0.00000
  augment    17.14616    17.14616    17.14616     0.00000     0.00000     0.00000
  Kinetic   622.29521   621.46508   620.24169    -0.44200    -0.18406    -0.89966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38670     8.41437     9.73560    -0.98112     0.71483     0.61463
  in kB       2.31942     2.64211     3.05697    -0.30807     0.22446     0.19299
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.59 kB
  Total+kin.     4.052       4.635       5.072      -0.266       0.322       0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.74875667 eV

  energy  without entropy=     -461.49355133  energy(sigma->0) =     -461.62115400
 
 d Force = 0.1831821E-01[ 0.180E-02, 0.348E-01]  d Energy = 0.1830978E-01 0.843E-05
 d Force = 0.4050530E-01[ 0.559E-02, 0.754E-01]  d Ewald  = 0.4049884E-01 0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2206


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.748757  see above
  kinetic energy EKIN   =         9.126997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.57 K)
  nose potential ES     =        -8.720471
  nose kinetic   EPS    =         0.003437
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338794 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.6229
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        801.68        798.20

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.2002: real time    5.6606


--------------------------------------- Iteration   1670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1278
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8735: real time    0.8736
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0607: real time    0.0615
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.0510: real time    1.0992

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2184580E-01  (-0.7181154E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0607853 magnetization 

  free energy =  -0.461770602494E+03  energy without entropy=  -0.461515010981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.1161: real time    1.1164
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3065: real time    1.3250

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1743731E-05  (-0.1717923E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0607819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.6722

  free energy =  -0.461770604237E+03  energy without entropy=  -0.461515001512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1611: real time    0.1749
    SETDIJ:  cpu time    0.0262: real time    0.0274
     EDDAV:  cpu time    0.8064: real time    0.8071
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9960: real time    1.0127

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3282003E-07  (-0.4522041E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0607819 magnetization 

  free energy =  -0.461770604205E+03  energy without entropy=  -0.461515010447E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0707: real time    0.0707
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3335: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.00590  -627.15882  -626.47132    -0.36736     1.49599     1.20859
  Hartree     5.34713     5.07311     3.84623    -0.21859     0.40271     0.01590
  E(xc)    -439.54722  -439.52469  -439.50682     0.00145    -0.00241     0.02690
  Local      20.80384    22.15260    25.30780     0.03963    -1.02050     0.29573
  n-local   377.16494   377.16494   377.16494     0.00000     0.00000     0.00000
  augment    17.14551    17.14551    17.14551     0.00000     0.00000     0.00000
  Kinetic   622.42062   621.32939   620.21930    -0.44278    -0.19106    -0.86822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41743     8.27054     9.79414    -0.98765     0.68473     0.67889
  in kB       2.32907     2.59694     3.07536    -0.31012     0.21501     0.21317
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.58 kB
  Total+kin.     4.061       4.579       5.091      -0.268       0.317       0.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.77060420 eV

  energy  without entropy=     -461.51501045  energy(sigma->0) =     -461.64280733
 
 d Force = 0.2182524E-01[ 0.537E-02, 0.383E-01]  d Energy = 0.2184754E-01-0.223E-04
 d Force = 0.5126328E-01[ 0.165E-01, 0.860E-01]  d Ewald  = 0.5125723E-01 0.605E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2274


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.770604  see above
  kinetic energy EKIN   =         9.116799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.25 K)
  nose potential ES     =        -8.686513
  nose kinetic   EPS    =         0.001564
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338754 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3779: real time    0.5936
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        802.34        797.70

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.3533: real time    5.7849


--------------------------------------- Iteration   1671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9548: real time    0.9552
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0613: real time    0.0617
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.1334: real time    1.1782

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2526276E-01  (-0.7376666E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0606825 magnetization 

  free energy =  -0.461795866997E+03  energy without entropy=  -0.461539823392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0712: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1829980E-05  (-0.1820048E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0606789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.461795868827E+03  energy without entropy=  -0.461539834151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8157: real time    0.8159
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9416: real time    0.9568

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1338913E-07  (-0.3967119E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0606789 magnetization 

  free energy =  -0.461795868813E+03  energy without entropy=  -0.461539826728E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2938: real time    0.2939
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.13359  -627.19823  -626.36647    -0.40687     1.53885     1.13716
  Hartree     5.33232     5.06767     3.83180    -0.22212     0.42851    -0.05385
  E(xc)    -439.54497  -439.51563  -439.50330     0.00234    -0.00320     0.02648
  Local      20.86378    22.19347    25.30758     0.07977    -1.10994     0.47045
  n-local   377.14708   377.14708   377.14708     0.00000     0.00000     0.00000
  augment    17.14465    17.14465    17.14465     0.00000     0.00000     0.00000
  Kinetic   622.54227   621.19331   620.18874    -0.44346    -0.20045    -0.83451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44004     8.12083     9.83858    -0.99033     0.65377     0.74573
  in kB       2.33617     2.54994     3.08931    -0.31096     0.20528     0.23416
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.57 kB
  Total+kin.     4.071       4.524       5.108      -0.270       0.312       0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79586881 eV

  energy  without entropy=     -461.53982673  energy(sigma->0) =     -461.66784777
 
 d Force = 0.2527276E-01[ 0.881E-02, 0.417E-01]  d Energy = 0.2526461E-01 0.815E-05
 d Force = 0.6226147E-01[ 0.276E-01, 0.969E-01]  d Ewald  = 0.6225625E-01 0.522E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.795869  see above
  kinetic energy EKIN   =         9.122520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.43 K)
  nose potential ES     =        -8.665857
  nose kinetic   EPS    =         0.000416
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338789 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5622
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.77        798.12

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.3216: real time    5.7074


--------------------------------------- Iteration   1672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1230
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.1196: real time    1.1201
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2973: real time    1.3406

 eigenvalue-minimisations  :   580
 total energy-change (2. order) :-0.2857567E-01  (-0.6123614E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0605577 magnetization 

  free energy =  -0.461824444498E+03  energy without entropy=  -0.461567916867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0837: real time    1.0843
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2714: real time    1.2959

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2140487E-05  (-0.2130317E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0605496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.461824446638E+03  energy without entropy=  -0.461567910580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1132
    SETDIJ:  cpu time    0.0264: real time    0.0274
     EDDAV:  cpu time    0.7998: real time    0.8004
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9189: real time    0.9406

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.6941264E-08  (-0.4825744E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0605496 magnetization 

  free energy =  -0.461824446632E+03  energy without entropy=  -0.461567917406E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.25934  -627.24437  -626.26779    -0.44659     1.57957     1.06560
  Hartree     5.31615     5.05596     3.81683    -0.22500     0.45378    -0.12396
  E(xc)    -439.54117  -439.50571  -439.49980     0.00320    -0.00377     0.02608
  Local      20.92522    22.24897    25.31456     0.12307    -1.19460     0.64582
  n-local   377.12524   377.12524   377.12524     0.00000     0.00000     0.00000
  augment    17.14357    17.14357    17.14357     0.00000     0.00000     0.00000
  Kinetic   622.66008   621.05777   620.14938    -0.44381    -0.21257    -0.79895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45827     7.96994     9.87050    -0.98913     0.62240     0.81460
  in kB       2.34189     2.50256     3.09933    -0.31059     0.19543     0.25578
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.56 kB
  Total+kin.     4.084       4.472       5.124      -0.271       0.306       0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.82444663 eV

  energy  without entropy=     -461.56791741  energy(sigma->0) =     -461.69618202
 
 d Force = 0.2857973E-01[ 0.121E-01, 0.450E-01]  d Energy = 0.2857782E-01 0.191E-05
 d Force = 0.7320318E-01[ 0.385E-01, 0.108E+00]  d Ewald  = 0.7319825E-01 0.493E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.824447  see above
  kinetic energy EKIN   =         9.143868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.10 K)
  nose potential ES     =        -8.658360
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338935 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3777: real time    0.5785
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        803.16        798.32

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.4658: real time    5.8694


--------------------------------------- Iteration   1673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1242
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.3140: real time    1.3143
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4906: real time    1.5345

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.3163082E-01  (-0.5802846E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0604031 magnetization 

  free energy =  -0.461856077459E+03  energy without entropy=  -0.461599029361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0488: real time    1.0491
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2405: real time    1.2641

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2876678E-05  (-0.2862609E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0603905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971

  free energy =  -0.461856080336E+03  energy without entropy=  -0.461599042285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8354: real time    0.8357
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9647: real time    0.9806

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1401986E-08  (-0.6037089E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0603905 magnetization 

  free energy =  -0.461856080338E+03  energy without entropy=  -0.461599034347E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.38225  -627.29655  -626.17647    -0.48586     1.61779     0.99440
  Hartree     5.29870     5.04063     3.79957    -0.22704     0.47827    -0.19405
  E(xc)    -439.53594  -439.49497  -439.49650     0.00406    -0.00412     0.02573
  Local      20.98752    22.31591    25.33109     0.16852    -1.27322     0.82066
  n-local   377.09927   377.09927   377.09927     0.00000     0.00000     0.00000
  augment    17.14226    17.14226    17.14226     0.00000     0.00000     0.00000
  Kinetic   622.77371   620.92399   620.10076    -0.44372    -0.22773    -0.76125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47178     7.81904     9.88849    -0.98405     0.59099     0.88549
  in kB       2.34613     2.45517     3.10498    -0.30899     0.18557     0.27804
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.55 kB
  Total+kin.     4.099       4.423       5.139      -0.272       0.300       0.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85608034 eV

  energy  without entropy=     -461.59903435  energy(sigma->0) =     -461.72755734
 
 d Force = 0.3164261E-01[ 0.151E-01, 0.482E-01]  d Energy = 0.3163371E-01 0.891E-05
 d Force = 0.8377495E-01[ 0.490E-01, 0.119E+00]  d Ewald  = 0.8377062E-01 0.433E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2519


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.856080  see above
  kinetic energy EKIN   =         9.180149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.22 K)
  nose potential ES     =        -8.663496
  nose kinetic   EPS    =         0.000254
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339174 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5743
    FEWALD:  cpu time    0.0228: real time    0.0232

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        802.97        797.89

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.6846: real time    6.1195


--------------------------------------- Iteration   1674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4649: real time    1.4653
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6411: real time    1.6854

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3432627E-01  (-0.5831831E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0602093 magnetization 

  free energy =  -0.461890406607E+03  energy without entropy=  -0.461632837874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0482: real time    1.0484
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2598

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3675699E-05  (-0.3639009E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0601966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.461890410283E+03  energy without entropy=  -0.461632831415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8183: real time    0.8185
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9434: real time    0.9619

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.5448783E-08  (-0.7364121E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0601966 magnetization 

  free energy =  -0.461890410277E+03  energy without entropy=  -0.461632839381E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.50145  -627.35398  -626.09352    -0.52399     1.65317     0.92402
  Hartree     5.27997     5.01930     3.78164    -0.22797     0.50164    -0.26368
  E(xc)    -439.52964  -439.48348  -439.49288     0.00497    -0.00424     0.02542
  Local      21.05011    22.39622    25.35575     0.21480    -1.34454     0.99376
  n-local   377.06801   377.06801   377.06801     0.00000     0.00000     0.00000
  augment    17.14067    17.14067    17.14067     0.00000     0.00000     0.00000
  Kinetic   622.88276   620.79312   620.04294    -0.44286    -0.24608    -0.72180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47894     7.66837     9.89111    -0.97506     0.55995     0.95772
  in kB       2.34838     2.40786     3.10581    -0.30617     0.17582     0.30072
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.55 kB
  Total+kin.     4.117       4.376       5.151      -0.272       0.293       0.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89041028 eV

  energy  without entropy=     -461.63283938  energy(sigma->0) =     -461.76162483
 
 d Force = 0.3433213E-01[ 0.178E-01, 0.509E-01]  d Energy = 0.3432994E-01 0.219E-05
 d Force = 0.9368366E-01[ 0.587E-01, 0.129E+00]  d Ewald  = 0.9367968E-01 0.398E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.890410  see above
  kinetic energy EKIN   =         9.230243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.78 K)
  nose potential ES     =        -8.680370
  nose kinetic   EPS    =         0.001027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339511 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5832
    FEWALD:  cpu time    0.0241: real time    0.0248

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        802.93        798.28

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8047: real time    6.1988


--------------------------------------- Iteration   1675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5168: real time    1.5173
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6927: real time    1.7325

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3646573E-01  (-0.6066237E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0599855 magnetization 

  free energy =  -0.461926876014E+03  energy without entropy=  -0.461668781778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0358: real time    1.0360
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2251: real time    1.2487

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5051224E-05  (-0.5034785E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0599733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673

  free energy =  -0.461926881065E+03  energy without entropy=  -0.461668794260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    0.8331: real time    0.8363
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9578: real time    0.9858

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.3926016E-07  (-0.8372536E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0599733 magnetization 

  free energy =  -0.461926881105E+03  energy without entropy=  -0.461668788367E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2277: real time    0.2282
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.61603  -627.41580  -626.01977    -0.56026     1.68534     0.85489
  Hartree     5.26008     4.99456     3.76148    -0.22756     0.52364    -0.33242
  E(xc)    -439.52271  -439.47144  -439.48799     0.00595    -0.00410     0.02509
  Local      21.11242    22.48657    25.39007     0.26065    -1.40752     1.16380
  n-local   377.03254   377.03254   377.03254     0.00000     0.00000     0.00000
  augment    17.13883    17.13883    17.13883     0.00000     0.00000     0.00000
  Kinetic   622.98658   620.66663   619.97636    -0.44100    -0.26766    -0.68039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48021     7.52039     9.88003    -0.96222     0.52970     1.03096
  in kB       2.34878     2.36140     3.10233    -0.30214     0.16632     0.32372
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.54 kB
  Total+kin.     4.137       4.332       5.160      -0.272       0.286       0.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92688110 eV

  energy  without entropy=     -461.66878837  energy(sigma->0) =     -461.79783474
 
 d Force = 0.3647514E-01[ 0.197E-01, 0.533E-01]  d Energy = 0.3647083E-01 0.431E-05
 d Force = 0.1026442E+00[ 0.674E-01, 0.138E+00]  d Ewald  = 0.1026407E+00 0.345E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2147


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.926881  see above
  kinetic energy EKIN   =         9.292570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.72 K)
  nose potential ES     =        -8.707745
  nose kinetic   EPS    =         0.002129
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339928 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5981
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        803.28        797.81

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8523: real time    6.2925


--------------------------------------- Iteration   1676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1180
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5616: real time    1.5619
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7369: real time    1.7756

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3791980E-01  (-0.6914267E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597376 magnetization 

  free energy =  -0.461964800862E+03  energy without entropy=  -0.461706213943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0342: real time    1.0345
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2229: real time    1.2416

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7509399E-05  (-0.7464465E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5963
  0.5963

  free energy =  -0.461964808371E+03  energy without entropy=  -0.461706211006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1123: real time    0.1406
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8703: real time    0.8706
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0108: real time    1.0408

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3853802E-07  (-0.1270644E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0597283 magnetization 

  free energy =  -0.461964808410E+03  energy without entropy=  -0.461706219804E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.72510  -627.48106  -625.95583    -0.59394     1.71395     0.78740
  Hartree     5.23919     4.96403     3.74114    -0.22549     0.54396    -0.39986
  E(xc)    -439.51570  -439.45916  -439.48092     0.00695    -0.00365     0.02463
  Local      21.17369    22.58867    25.43170     0.30458    -1.46118     1.32962
  n-local   376.98830   376.98830   376.98830     0.00000     0.00000     0.00000
  augment    17.13681    17.13681    17.13681     0.00000     0.00000     0.00000
  Kinetic   623.08503   620.54575   619.90169    -0.43775    -0.29236    -0.63753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47074     7.37185     9.85140    -0.94565     0.50073     1.10425
  in kB       2.34581     2.31476     3.09333    -0.29693     0.15723     0.34674
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.54 kB
  Total+kin.     4.158       4.290       5.166      -0.270       0.278       0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.96480841 eV

  energy  without entropy=     -461.70621980  energy(sigma->0) =     -461.83551411
 
 d Force = 0.3793019E-01[ 0.210E-01, 0.549E-01]  d Energy = 0.3792730E-01 0.288E-05
 d Force = 0.1103970E+00[ 0.747E-01, 0.146E+00]  d Ewald  = 0.1103932E+00 0.373E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.964808  see above
  kinetic energy EKIN   =         9.365134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.97 K)
  nose potential ES     =        -8.744083
  nose kinetic   EPS    =         0.003344
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340414 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3736: real time    0.5614
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        803.63        797.77

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9662: real time    6.3602


--------------------------------------- Iteration   1677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1279
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4636: real time    1.4639
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6397: real time    1.6886

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3857266E-01  (-0.8083840E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0594862 magnetization 

  free energy =  -0.462003381033E+03  energy without entropy=  -0.461744329010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1982: real time    0.2317
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0594: real time    1.0597
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3506: real time    1.3868

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3930800E-05  (-0.3919442E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0594700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7314
  0.7314

  free energy =  -0.462003384964E+03  energy without entropy=  -0.461744340622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1147: real time    0.1283
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8333: real time    0.8338
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9763: real time    0.9904

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.3057312E-07  (-0.7292050E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0594700 magnetization 

  free energy =  -0.462003384995E+03  energy without entropy=  -0.461744334714E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.82779  -627.54878  -625.90213    -0.62429     1.73869     0.72195
  Hartree     5.21759     4.93059     3.71888    -0.22153     0.56232    -0.46559
  E(xc)    -439.50891  -439.44698  -439.47131     0.00790    -0.00291     0.02394
  Local      21.23313    22.69871    25.48204     0.34523    -1.50474     1.48989
  n-local   376.94532   376.94532   376.94532     0.00000     0.00000     0.00000
  augment    17.13470    17.13470    17.13470     0.00000     0.00000     0.00000
  Kinetic   623.17750   620.43200   619.81995    -0.43285    -0.31991    -0.59288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46006     7.23406     9.81597    -0.92555     0.47345     1.17730
  in kB       2.34245     2.27149     3.08221    -0.29062     0.14866     0.36967
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.53 kB
  Total+kin.     4.181       4.253       5.171      -0.269       0.269       0.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00338499 eV

  energy  without entropy=     -461.74433471  energy(sigma->0) =     -461.87385985
 
 d Force = 0.3858530E-01[ 0.214E-01, 0.558E-01]  d Energy = 0.3857658E-01 0.871E-05
 d Force = 0.1167222E+00[ 0.806E-01, 0.153E+00]  d Ewald  = 0.1167187E+00 0.351E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2256


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.003385  see above
  kinetic energy EKIN   =         9.445573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.47 K)
  nose potential ES     =        -8.787593
  nose kinetic   EPS    =         0.004460
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340946 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3778: real time    0.6087
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        804.18        797.34

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9709: real time    6.5217


--------------------------------------- Iteration   1678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1233
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5568: real time    1.5571
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7335: real time    1.7766

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3836859E-01  (-0.9917769E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0592169 magnetization 

  free energy =  -0.462041753552E+03  energy without entropy=  -0.461782295939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1264
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0371: real time    1.0375
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2269: real time    1.2594

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5842057E-05  (-0.5802346E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0592005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.462041759394E+03  energy without entropy=  -0.461782292881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8861: real time    0.8864
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0096: real time    1.0262

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2536717E-07  (-0.1036060E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0592005 magnetization 

  free energy =  -0.462041759419E+03  energy without entropy=  -0.461782300224E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0694: real time    0.0695
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.92331  -627.61795  -625.85887    -0.65060     1.75925     0.65892
  Hartree     5.19534     4.89179     3.69705    -0.21536     0.57859    -0.52917
  E(xc)    -439.50236  -439.43512  -439.45950     0.00875    -0.00197     0.02302
  Local      21.29006    22.81822    25.53821     0.38101    -1.53770     1.64337
  n-local   376.89895   376.89895   376.89895     0.00000     0.00000     0.00000
  augment    17.13252    17.13252    17.13252     0.00000     0.00000     0.00000
  Kinetic   623.26380   620.32657   619.73206    -0.42586    -0.34997    -0.54684
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44351     7.10350     9.76893    -0.90206     0.44821     1.24929
  in kB       2.33726     2.23050     3.06744    -0.28325     0.14074     0.39228
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.53 kB
  Total+kin.     4.204       4.219       5.173      -0.266       0.260       0.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04175942 eV

  energy  without entropy=     -461.78230022  energy(sigma->0) =     -461.91202982
 
 d Force = 0.3838366E-01[ 0.209E-01, 0.558E-01]  d Energy = 0.3837442E-01 0.923E-05
 d Force = 0.1214235E+00[ 0.848E-01, 0.158E+00]  d Ewald  = 0.1214204E+00 0.311E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.041759  see above
  kinetic energy EKIN   =         9.531242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.13 K)
  nose potential ES     =        -8.836291
  nose kinetic   EPS    =         0.005295
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341513 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.6034
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        804.26        797.46

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9626: real time    6.3943


--------------------------------------- Iteration   1679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1204
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.7885: real time    0.7889
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.9645: real time    1.0046

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.3725373E-01  (-0.9582260E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0589450 magnetization 

  free energy =  -0.462079013122E+03  energy without entropy=  -0.461819197535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1094
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1963: real time    1.1965
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.3851: real time    1.4007

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.1704156E-05  (-0.1668921E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0589228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.462079014826E+03  energy without entropy=  -0.461819208344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1080
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.7937: real time    0.7940
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9165: real time    0.9309

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.3005880E-07  (-0.4446809E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0589228 magnetization 

  free energy =  -0.462079014796E+03  energy without entropy=  -0.461819201372E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.01091  -627.68751  -625.82603    -0.67214     1.77539     0.59866
  Hartree     5.17261     4.85096     3.67350    -0.20664     0.59256    -0.59013
  E(xc)    -439.49575  -439.42367  -439.44643     0.00951    -0.00091     0.02190
  Local      21.34368    22.94262    25.60188     0.41029    -1.55966     1.78855
  n-local   376.85204   376.85204   376.85204     0.00000     0.00000     0.00000
  augment    17.13030    17.13030    17.13030     0.00000     0.00000     0.00000
  Kinetic   623.34348   620.23062   619.63942    -0.41651    -0.38206    -0.49897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42396     6.98386     9.71319    -0.87550     0.42532     1.32002
  in kB       2.33112     2.19293     3.04994    -0.27491     0.13355     0.41448
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.53 kB
  Total+kin.     4.228       4.189       5.172      -0.263       0.250       0.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.07901480 eV

  energy  without entropy=     -461.81920137  energy(sigma->0) =     -461.94910808
 
 d Force = 0.3725854E-01[ 0.195E-01, 0.550E-01]  d Energy = 0.3725538E-01 0.316E-05
 d Force = 0.1243359E+00[ 0.872E-01, 0.161E+00]  d Ewald  = 0.1243327E+00 0.320E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.079015  see above
  kinetic energy EKIN   =         9.619251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.87 K)
  nose potential ES     =        -8.888061
  nose kinetic   EPS    =         0.005723
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342102 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.5828
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        804.92        797.58

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.2415: real time    5.6222


--------------------------------------- Iteration   1680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.7651: real time    0.7654
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.9419: real time    0.9787

 eigenvalue-minimisations  :   332
 total energy-change (2. order) :-0.3512786E-01  (-0.9778757E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0586676 magnetization 

  free energy =  -0.462114142684E+03  energy without entropy=  -0.461854048058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1039: real time    1.1042
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2936: real time    1.3115

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1598449E-05  (-0.1575383E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0586472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752

  free energy =  -0.462114144282E+03  energy without entropy=  -0.461854041604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1224
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8095: real time    0.8103
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9369: real time    0.9611

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1262151E-07  (-0.3820520E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0586472 magnetization 

  free energy =  -0.462114144270E+03  energy without entropy=  -0.461854048190E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.08997  -627.75646  -625.80336    -0.68821     1.78690     0.54154
  Hartree     5.14960     4.80559     3.65105    -0.19521     0.60405    -0.64808
  E(xc)    -439.48879  -439.41263  -439.43318     0.01017     0.00020     0.02066
  Local      21.39314    23.07358    25.66935     0.43157    -1.57038     1.92429
  n-local   376.80713   376.80713   376.80713     0.00000     0.00000     0.00000
  augment    17.12810    17.12810    17.12810     0.00000     0.00000     0.00000
  Kinetic   623.41703   620.14471   619.54348    -0.40438    -0.41566    -0.44964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40473     6.87853     9.65108    -0.84606     0.40510     1.38877
  in kB       2.32508     2.15985     3.03044    -0.26566     0.12720     0.43607
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.53 kB
  Total+kin.     4.254       4.164       5.169      -0.258       0.240       0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.11414427 eV

  energy  without entropy=     -461.85404819  energy(sigma->0) =     -461.98409623
 
 d Force = 0.3513180E-01[ 0.171E-01, 0.532E-01]  d Energy = 0.3512947E-01 0.233E-05
 d Force = 0.1253410E+00[ 0.876E-01, 0.163E+00]  d Ewald  = 0.1253380E+00 0.296E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.114144  see above
  kinetic energy EKIN   =         9.706505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.58 K)
  nose potential ES     =        -8.940732
  nose kinetic   EPS    =         0.005685
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342687 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.6024
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        804.73        797.42

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.1526: real time    5.5550


--------------------------------------- Iteration   1681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.7940: real time    0.7942
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    0.9708: real time    1.0149

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.3208764E-01  (-0.1081167E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0583981 magnetization 

  free energy =  -0.462146231925E+03  energy without entropy=  -0.461885920331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1735: real time    1.1737
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3631: real time    1.3821

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1691820E-05  (-0.1667430E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0583761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6545
  0.6545

  free energy =  -0.462146233617E+03  energy without entropy=  -0.461885928713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1107: real time    0.1288
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8048: real time    0.8050
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9436: real time    0.9611

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1196577E-07  (-0.3987889E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0583761 magnetization 

  free energy =  -0.462146233605E+03  energy without entropy=  -0.461885923250E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.15995  -627.82380  -625.79042    -0.69818     1.79363     0.48788
  Hartree     5.12664     4.75896     3.62774    -0.18074     0.61283    -0.70261
  E(xc)    -439.48143  -439.40202  -439.42056     0.01074     0.00139     0.01932
  Local      21.43767    23.20656    25.74176     0.44334    -1.56975     2.04924
  n-local   376.75919   376.75919   376.75919     0.00000     0.00000     0.00000
  augment    17.12594    17.12594    17.12594     0.00000     0.00000     0.00000
  Kinetic   623.48427   620.06962   619.44585    -0.38921    -0.45016    -0.39840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38084     6.78294     9.57800    -0.81406     0.38795     1.45543
  in kB       2.31758     2.12984     3.00749    -0.25561     0.12182     0.45700
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.53 kB
  Total+kin.     4.279       4.141       5.160      -0.253       0.228       0.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.14623361 eV

  energy  without entropy=     -461.88592325  energy(sigma->0) =     -462.01607843
 
 d Force = 0.3209713E-01[ 0.138E-01, 0.504E-01]  d Energy = 0.3208934E-01 0.780E-05
 d Force = 0.1243853E+00[ 0.861E-01, 0.163E+00]  d Ewald  = 0.1243820E+00 0.331E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.146234  see above
  kinetic energy EKIN   =         9.789945
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.17 K)
  nose potential ES     =        -8.992152
  nose kinetic   EPS    =         0.005198
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343242 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6823
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        803.95        797.62

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.2861: real time    5.7819


--------------------------------------- Iteration   1682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0041: real time    1.0043
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.1804: real time    1.2207

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.2813790E-01  (-0.1424668E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0581344 magnetization 

  free energy =  -0.462174371517E+03  energy without entropy=  -0.461913924837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1215
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.1012: real time    1.1017
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2926: real time    1.3186

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1926246E-05  (-0.1899377E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0581130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6730
  0.6730

  free energy =  -0.462174373443E+03  energy without entropy=  -0.461913920133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1380: real time    0.1507
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.7990: real time    0.7993
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9653: real time    0.9787

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.1982289E-07  (-0.4898016E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0581130 magnetization 

  free energy =  -0.462174373423E+03  energy without entropy=  -0.461913926131E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.22046  -627.88857  -625.78659    -0.70142     1.79552     0.43801
  Hartree     5.10377     4.70886     3.60616    -0.16307     0.61888    -0.75338
  E(xc)    -439.47391  -439.39192  -439.40877     0.01119     0.00273     0.01794
  Local      21.47686    23.34282    25.81527     0.44424    -1.55801     2.16239
  n-local   376.71670   376.71670   376.71670     0.00000     0.00000     0.00000
  augment    17.12383    17.12383    17.12383     0.00000     0.00000     0.00000
  Kinetic   623.54556   620.00562   619.34825    -0.37081    -0.48493    -0.34557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36085     6.70585     9.50336    -0.77987     0.37420     1.51938
  in kB       2.31130     2.10563     2.98405    -0.24488     0.11750     0.47709
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.53 kB
  Total+kin.     4.305       4.123       5.149      -0.246       0.217       0.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.17437342 eV

  energy  without entropy=     -461.91392613  energy(sigma->0) =     -462.04414978
 
 d Force = 0.2812175E-01[ 0.955E-02, 0.467E-01]  d Energy = 0.2813982E-01-0.181E-04
 d Force = 0.1214399E+00[ 0.826E-01, 0.160E+00]  d Ewald  = 0.1214372E+00 0.273E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2174


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.174373  see above
  kinetic energy EKIN   =         9.866510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.55 K)
  nose potential ES     =        -9.040262
  nose kinetic   EPS    =         0.004348
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343778 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3779: real time    0.5797
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        804.18        796.99

    ORTHCH:  cpu time    0.1026: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.4376: real time    5.8360


--------------------------------------- Iteration   1683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.2574: real time    1.2581
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4340: real time    1.4769

 eigenvalue-minimisations  :   676
 total energy-change (2. order) :-0.2320892E-01  (-0.1273924E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0578876 magnetization 

  free energy =  -0.462197582361E+03  energy without entropy=  -0.461937066004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1238
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0717: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0041
    CHARGE:  cpu time    0.0604: real time    0.0615
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.2943

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2614321E-05  (-0.2572650E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0578722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104

  free energy =  -0.462197584976E+03  energy without entropy=  -0.461937076030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1128
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8175: real time    0.8180
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9264: real time    0.9588

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.8164079E-08  (-0.6014609E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0578722 magnetization 

  free energy =  -0.462197584967E+03  energy without entropy=  -0.461937070200E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.27125  -627.94989  -625.79104    -0.69740     1.79260     0.39222
  Hartree     5.08133     4.65816     3.58466    -0.14203     0.62213    -0.80001
  E(xc)    -439.46663  -439.38246  -439.39753     0.01146     0.00424     0.01653
  Local      21.51026    23.47840    25.89029     0.43308    -1.53558     2.26256
  n-local   376.67291   376.67291   376.67291     0.00000     0.00000     0.00000
  augment    17.12191    17.12191    17.12191     0.00000     0.00000     0.00000
  Kinetic   623.60080   619.95307   619.25288    -0.34908    -0.51925    -0.29073
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33785     6.64061     9.42259    -0.74397     0.36414     1.58056
  in kB       2.30408     2.08515     2.95869    -0.23361     0.11434     0.49630
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.52 kB
  Total+kin.     4.328       4.107       5.134      -0.239       0.204       0.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.19758497 eV

  energy  without entropy=     -461.93707020  energy(sigma->0) =     -462.06732758
 
 d Force = 0.2323699E-01[ 0.443E-02, 0.420E-01]  d Energy = 0.2321154E-01 0.254E-04
 d Force = 0.1165557E+00[ 0.772E-01, 0.156E+00]  d Ewald  = 0.1165526E+00 0.304E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2232


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.197585  see above
  kinetic energy EKIN   =         9.933278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.62 K)
  nose potential ES     =        -9.083172
  nose kinetic   EPS    =         0.003273
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344206 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.7278
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        804.06        797.46

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.6155: real time    6.1944


--------------------------------------- Iteration   1684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1377
    SETDIJ:  cpu time    0.0266: real time    0.0276
     EDDAV:  cpu time    1.3247: real time    1.3252
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0746
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5012: real time    1.5797

 eigenvalue-minimisations  :   724
 total energy-change (2. order) :-0.1752368E-01  (-0.1231905E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0576724 magnetization 

  free energy =  -0.462215108652E+03  energy without entropy=  -0.461954598457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1133
    SETDIJ:  cpu time    0.0265: real time    0.0273
     EDDAV:  cpu time    1.0475: real time    1.0477
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2512

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2913577E-05  (-0.2884432E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0576559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6808
  0.6808

  free energy =  -0.462215111565E+03  energy without entropy=  -0.461954594694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1252
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.8233: real time    0.8237
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9455: real time    0.9788

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.5212769E-08  (-0.6068190E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0576559 magnetization 

  free energy =  -0.462215111560E+03  energy without entropy=  -0.461954600231E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0722: real time    0.0722
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2942: real time    0.2957
    FORHAR:  cpu time    0.2266: real time    0.2286
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.31223  -628.00693  -625.80283    -0.68563     1.78494     0.35081
  Hartree     5.05921     4.60509     3.56573    -0.11741     0.62244    -0.84225
  E(xc)    -439.45992  -439.37394  -439.38643     0.01151     0.00591     0.01512
  Local      21.53787    23.61422    25.96284     0.40871    -1.50290     2.34897
  n-local   376.63843   376.63843   376.63843     0.00000     0.00000     0.00000
  augment    17.12019    17.12019    17.12019     0.00000     0.00000     0.00000
  Kinetic   623.65028   619.91191   619.16158    -0.32404    -0.55245    -0.23425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32234     6.59747     9.34802    -0.70687     0.35794     1.63840
  in kB       2.29921     2.07160     2.93527    -0.22196     0.11239     0.51446
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.52 kB
  Total+kin.     4.353       4.096       5.117      -0.230       0.192       0.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.21511156 eV

  energy  without entropy=     -461.95460023  energy(sigma->0) =     -462.08485590
 
 d Force = 0.1752615E-01[-0.152E-02, 0.366E-01]  d Energy = 0.1752659E-01-0.447E-06
 d Force = 0.1098236E+00[ 0.700E-01, 0.150E+00]  d Ewald  = 0.1098204E+00 0.327E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0112

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.215112  see above
  kinetic energy EKIN   =         9.987625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.31 K)
  nose potential ES     =        -9.119236
  nose kinetic   EPS    =         0.002146
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344577 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.7252
    FEWALD:  cpu time    0.0233: real time    0.0238

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        804.96        797.62

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.6845: real time    6.3222


--------------------------------------- Iteration   1685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1451
    SETDIJ:  cpu time    0.0262: real time    0.0296
     EDDAV:  cpu time    1.3530: real time    1.3553
       DOS:  cpu time    0.0025: real time    0.0049
    CHARGE:  cpu time    0.0605: real time    0.0616
    MIXING:  cpu time    0.0041: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5296: real time    1.6051

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.1109180E-01  (-0.1221028E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0574833 magnetization 

  free energy =  -0.462226203362E+03  energy without entropy=  -0.461965753864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1326
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    1.0756: real time    1.0762
       DOS:  cpu time    0.0024: real time    0.0040
    CHARGE:  cpu time    0.0609: real time    0.0616
    MIXING:  cpu time    0.0047: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.2697: real time    1.3131

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.2157873E-05  (-0.2122506E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0574694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  0.6458

  free energy =  -0.462226205520E+03  energy without entropy=  -0.461965761930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1294
    SETDIJ:  cpu time    0.0264: real time    0.0291
     EDDAV:  cpu time    0.8301: real time    0.8313
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9391: real time    0.9890

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1274384E-07  (-0.4694011E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0574694 magnetization 

  free energy =  -0.462226205507E+03  energy without entropy=  -0.461965757179E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2288
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.34351  -628.05900  -625.82088    -0.66571     1.77274     0.31404
  Hartree     5.03790     4.55221     3.54773    -0.08926     0.62002    -0.87980
  E(xc)    -439.45391  -439.36662  -439.37516     0.01129     0.00769     0.01367
  Local      21.55919    23.74678    26.03327     0.37043    -1.46092     2.42077
  n-local   376.61350   376.61350   376.61350     0.00000     0.00000     0.00000
  augment    17.11872    17.11872    17.11872     0.00000     0.00000     0.00000
  Kinetic   623.69442   619.88186   619.07621    -0.29569    -0.58389    -0.17583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31483     6.57596     9.28188    -0.66895     0.35565     1.69285
  in kB       2.29685     2.06485     2.91451    -0.21005     0.11167     0.53155
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.52 kB
  Total+kin.     4.377       4.090       5.099      -0.221       0.179       0.471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.22620551 eV

  energy  without entropy=     -461.96575718  energy(sigma->0) =     -462.09598134
 
 d Force = 0.1106408E-01[-0.819E-02, 0.303E-01]  d Energy = 0.1109395E-01-0.299E-04
 d Force = 0.1014001E+00[ 0.612E-01, 0.142E+00]  d Ewald  = 0.1013970E+00 0.309E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2851


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0144

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.226206  see above
  kinetic energy EKIN   =        10.027299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.54 K)
  nose potential ES     =        -9.147113
  nose kinetic   EPS    =         0.001139
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344880 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.6882
    FEWALD:  cpu time    0.0238: real time    0.0247

 real space projection operators:
  total allocation   :       6404.38 KBytes
  max/ min on nodes  :        804.65        797.93

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.7206: real time    6.4612


--------------------------------------- Iteration   1686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1346
    SETDIJ:  cpu time    0.0262: real time    0.0519
     EDDAV:  cpu time    1.2081: real time    1.2225
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3847: real time    1.4799

 eigenvalue-minimisations  :   644
 total energy-change (2. order) :-0.3995916E-02  (-0.1154333E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0573335 magnetization 

  free energy =  -0.462230201435E+03  energy without entropy=  -0.461969873862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.0585: real time    1.0593
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2742

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2386477E-05  (-0.2354623E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0573229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.462230203822E+03  energy without entropy=  -0.461969871275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.8330: real time    0.8335
       DOS:  cpu time    0.0023: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9538: real time    0.9785

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2739853E-08  (-0.5126600E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0573229 magnetization 

  free energy =  -0.462230203819E+03  energy without entropy=  -0.461969875324E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3350
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2944: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.36534  -628.10548  -625.84404    -0.63731     1.75629     0.28216
  Hartree     5.01714     4.49808     3.53301    -0.05740     0.61476    -0.91245
  E(xc)    -439.44868  -439.36070  -439.36377     0.01080     0.00951     0.01213
  Local      21.57459    23.87676    26.09787     0.31742    -1.41028     2.47738
  n-local   376.58725   376.58725   376.58725     0.00000     0.00000     0.00000
  augment    17.11761    17.11761    17.11761     0.00000     0.00000     0.00000
  Kinetic   623.73385   619.86280   618.99806    -0.26424    -0.61302    -0.11593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.30492     6.56482     9.21450    -0.63073     0.35726     1.74328
  in kB       2.29374     2.06135     2.89335    -0.19805     0.11218     0.54739
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.52 kB
  Total+kin.     4.398       4.084       5.076      -0.210       0.166       0.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.23020382 eV

  energy  without entropy=     -461.96987532  energy(sigma->0) =     -462.10003957
 
 d Force = 0.4001641E-02[-0.154E-01, 0.234E-01]  d Energy = 0.3998312E-02 0.333E-05
 d Force = 0.9147382E-01[ 0.509E-01, 0.132E+00]  d Ewald  = 0.9147067E-01 0.315E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2145


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.230204  see above
  kinetic energy EKIN   =        10.050584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.27 K)
  nose potential ES     =        -9.165825
  nose kinetic   EPS    =         0.000402
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345043 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3810: real time    0.8766
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        804.26        797.81

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.5563: real time    6.3665


--------------------------------------- Iteration   1687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1316
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.4403: real time    1.4411
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0606: real time    0.0617
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6175: real time    1.6723

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.3462414E-02  (-0.1115759E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0572212 magnetization 

  free energy =  -0.462226741407E+03  energy without entropy=  -0.461966575529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4235: real time    0.4541
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0606: real time    1.0611
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0609: real time    0.0614
    MIXING:  cpu time    0.0046: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.5784: real time    1.6111

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3382519E-05  (-0.3356880E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0572106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  0.6581

  free energy =  -0.462226744790E+03  energy without entropy=  -0.461966584756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8509: real time    0.8516
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9702: real time    0.9934

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.6163191E-08  (-0.7285606E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0572106 magnetization 

  free energy =  -0.462226744784E+03  energy without entropy=  -0.461966579858E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -629.37817  -628.14589  -625.87107    -0.60019     1.73592     0.25538
  Hartree     4.99731     4.44499     3.52004    -0.02204     0.60688    -0.93999
  E(xc)    -439.44459  -439.35619  -439.35262     0.01003     0.01129     0.01044
  Local      21.58391    24.00100    26.15706     0.24950    -1.35216     2.51827
  n-local   376.56722   376.56722   376.56722     0.00000     0.00000     0.00000
  augment    17.11679    17.11679    17.11679     0.00000     0.00000     0.00000
  Kinetic   623.76894   619.85410   618.92857    -0.22975    -0.63929    -0.05446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.29991     6.57051     9.15450    -0.59245     0.36263     1.78964
  in kB       2.29217     2.06314     2.87451    -0.18603     0.11387     0.56195
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.52 kB
  Total+kin.     4.416       4.080       5.052      -0.198       0.152       0.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.22674478 eV

  energy  without entropy=     -461.96657986  energy(sigma->0) =     -462.09666232
 
 d Force =-0.3476592E-02[-0.230E-01, 0.160E-01]  d Energy =-0.3459035E-02-0.176E-04
 d Force = 0.8028222E-01[ 0.394E-01, 0.121E+00]  d Ewald  = 0.8027913E-01 0.309E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.226745  see above
  kinetic energy EKIN   =        10.056396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.45 K)
  nose potential ES     =        -9.174796
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345110 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3746: real time    0.7077
    FEWALD:  cpu time    0.0229: real time    0.0235

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        803.67        797.66

    ORTHCH:  cpu time    0.1004: real time    0.1004
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1402: real time    6.7118


--------------------------------------- Iteration   1688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1369
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    1.4690: real time    1.4697
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0610: real time    0.0619
    MIXING:  cpu time    0.0044: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.6469: real time    1.7075

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1119681E-01  (-0.1080339E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0571366 magnetization 

  free energy =  -0.462215547979E+03  energy without entropy=  -0.461955587756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1099
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.0475: real time    1.0505
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0606: real time    0.0624
    MIXING:  cpu time    0.0046: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2323: real time    1.2577

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3919780E-05  (-0.3892944E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0571294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.462215551898E+03  energy without entropy=  -0.461955586247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    0.8434: real time    0.8441
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9568: real time    0.9843

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1437274E-07  (-0.7558743E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0571294 magnetization 

  free energy =  -0.462215551913E+03  energy without entropy=  -0.461955590278E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0698: real time    0.0698
    FORLOC:  cpu time    0.2154: real time    0.2155
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1248: real time    0.1249
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2258: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.38257  -628.17986  -625.90078    -0.55419     1.71207     0.23388
  Hartree     4.97807     4.39155     3.51089     0.01683     0.59653    -0.96228
  E(xc)    -439.44240  -439.35294  -439.34218     0.00901     0.01298     0.00857
  Local      21.58797    24.12016    26.20770     0.16641    -1.28764     2.54326
  n-local   376.55318   376.55318   376.55318     0.00000     0.00000     0.00000
  augment    17.11620    17.11620    17.11620     0.00000     0.00000     0.00000
  Kinetic   623.80026   619.85549   618.86831    -0.19258    -0.66236     0.00798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.29922     6.59228     9.10184    -0.55453     0.37157     1.83141
  in kB       2.29195     2.06997     2.85797    -0.17412     0.11667     0.57506
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.51 kB
  Total+kin.     4.432       4.079       5.026      -0.186       0.139       0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.21555191 eV

  energy  without entropy=     -461.95559028  energy(sigma->0) =     -462.08557110
 
 d Force =-0.1121231E-01[-0.307E-01, 0.831E-02]  d Energy =-0.1119287E-01-0.194E-04
 d Force = 0.6808489E-01[ 0.271E-01, 0.109E+00]  d Ewald  = 0.6808179E-01 0.310E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.215552  see above
  kinetic energy EKIN   =        10.044306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.07 K)
  nose potential ES     =        -9.173883
  nose kinetic   EPS    =         0.000068
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345061 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3739: real time    0.6725
    FEWALD:  cpu time    0.0234: real time    0.0240

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        804.41        797.77

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8104: real time    6.3427


--------------------------------------- Iteration   1689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1270
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4197: real time    1.4199
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5960: real time    1.6446

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1912112E-01  (-0.1054051E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0570872 magnetization 

  free energy =  -0.462196430783E+03  energy without entropy=  -0.461936697448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0585: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3035791E-05  (-0.3015036E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0570860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.462196433819E+03  energy without entropy=  -0.461936704547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1152
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8509: real time    0.8514
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9767: real time    0.9960

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.6662049E-09  (-0.5567757E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0570860 magnetization 

  free energy =  -0.462196433818E+03  energy without entropy=  -0.461936701360E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -629.37930  -628.20713  -625.93195    -0.49925     1.68523     0.21779
  Hartree     4.95973     4.33981     3.50420     0.05900     0.58387    -0.97926
  E(xc)    -439.44286  -439.35084  -439.33299     0.00776     0.01453     0.00648
  Local      21.58714    24.23154    26.25015     0.06835    -1.21796     2.55229
  n-local   376.55007   376.55007   376.55007     0.00000     0.00000     0.00000
  augment    17.11590    17.11590    17.11590     0.00000     0.00000     0.00000
  Kinetic   623.82810   619.86646   618.81824    -0.15299    -0.68184     0.07120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.30729     6.63431     9.06213    -0.51713     0.38384     1.86849
  in kB       2.29448     2.08317     2.84550    -0.16238     0.12053     0.58671
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.51 kB
  Total+kin.     4.447       4.081       4.999      -0.173       0.126       0.530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.19643382 eV

  energy  without entropy=     -461.93670136  energy(sigma->0) =     -462.06656759
 
 d Force =-0.1910126E-01[-0.387E-01, 0.471E-03]  d Energy =-0.1911809E-01 0.168E-04
 d Force = 0.5517051E-01[ 0.141E-01, 0.963E-01]  d Ewald  = 0.5516777E-01 0.273E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.196434  see above
  kinetic energy EKIN   =        10.014496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.15 K)
  nose potential ES     =        -9.163386
  nose kinetic   EPS    =         0.000468
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344856 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.6613
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        803.71        796.99

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8004: real time    6.2933


--------------------------------------- Iteration   1690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1276
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.2931: real time    1.2933
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4696: real time    1.5169

 eigenvalue-minimisations  :   700
 total energy-change (2. order) : 0.2699449E-01  (-0.1005665E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0570831 magnetization 

  free energy =  -0.462169439332E+03  energy without entropy=  -0.461909955531E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0481: real time    1.0484
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2648

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2378398E-05  (-0.2353811E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0570813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  0.6124

  free energy =  -0.462169441710E+03  energy without entropy=  -0.461909955620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1163
    SETDIJ:  cpu time    0.0265: real time    0.0277
     EDDAV:  cpu time    0.8112: real time    0.8115
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9325: real time    0.9574

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.2642128E-07  (-0.5510852E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0570813 magnetization 

  free energy =  -0.462169441684E+03  energy without entropy=  -0.461909958738E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0619
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2281
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.36922  -628.22757  -625.96344    -0.43539     1.65596     0.20719
  Hartree     4.94199     4.28866     3.50165     0.10421     0.56912    -0.99090
  E(xc)    -439.44623  -439.35006  -439.32561     0.00633     0.01595     0.00419
  Local      21.58237    24.33572    26.28190    -0.04421    -1.14436     2.54551
  n-local   376.55198   376.55198   376.55198     0.00000     0.00000     0.00000
  augment    17.11588    17.11588    17.11588     0.00000     0.00000     0.00000
  Kinetic   623.85312   619.88666   618.77849    -0.11139    -0.69765     0.13445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31840     6.68977     9.02934    -0.48045     0.39902     1.90045
  in kB       2.29797     2.10059     2.83521    -0.15086     0.12529     0.59674
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.50 kB
  Total+kin.     4.458       4.085       4.970      -0.158       0.113       0.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.16944168 eV

  energy  without entropy=     -461.90995874  energy(sigma->0) =     -462.03970021
 
 d Force =-0.2700049E-01[-0.466E-01,-0.745E-02]  d Energy =-0.2699213E-01-0.836E-05
 d Force = 0.4184704E-01[ 0.727E-03, 0.830E-01]  d Ewald  = 0.4184450E-01 0.254E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.169442  see above
  kinetic energy EKIN   =         9.967786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.69 K)
  nose potential ES     =        -9.144038
  nose kinetic   EPS    =         0.001130
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344564 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.6100
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        802.89        796.45

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.6166: real time    6.0613


--------------------------------------- Iteration   1691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1260
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.2424: real time    1.2429
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0607: real time    0.0613
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4207: real time    1.4656

 eigenvalue-minimisations  :   668
 total energy-change (2. order) : 0.3474253E-01  (-0.9588866E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0571159 magnetization 

  free energy =  -0.462134699183E+03  energy without entropy=  -0.461875472393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1120
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0941: real time    1.0944
       DOS:  cpu time    0.0024: real time    0.0110
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2843: real time    1.3102

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2675394E-05  (-0.2640032E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0571203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5918
  0.5918

  free energy =  -0.462134701858E+03  energy without entropy=  -0.461875481066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.8440: real time    0.8443
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9697: real time    0.9881

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1076614E-07  (-0.6063792E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0571203 magnetization 

  free energy =  -0.462134701848E+03  energy without entropy=  -0.461875477648E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.35328  -628.24118  -625.99417    -0.36271     1.62481     0.20211
  Hartree     4.92500     4.23954     3.50220     0.15224     0.55256    -0.99716
  E(xc)    -439.45185  -439.35113  -439.32069     0.00472     0.01721     0.00177
  Local      21.57422    24.43104    26.30330    -0.17073    -1.06826     2.52314
  n-local   376.55757   376.55757   376.55757     0.00000     0.00000     0.00000
  augment    17.11621    17.11621    17.11621     0.00000     0.00000     0.00000
  Kinetic   623.87583   619.91520   618.74947    -0.06809    -0.70949     0.19734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33220     6.75576     9.00239    -0.44456     0.41682     1.92720
  in kB       2.30231     2.12131     2.82675    -0.13959     0.13088     0.60514
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.50 kB
  Total+kin.     4.466       4.089       4.940      -0.143       0.100       0.554


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.13470185 eV

  energy  without entropy=     -461.87547765  energy(sigma->0) =     -462.00508975
 
 d Force =-0.3471376E-01[-0.542E-01,-0.152E-01]  d Energy =-0.3473984E-01 0.261E-04
 d Force = 0.2840740E-01[-0.126E-01, 0.694E-01]  d Ewald  = 0.2840486E-01 0.254E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.134702  see above
  kinetic energy EKIN   =         9.905654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.76 K)
  nose potential ES     =        -9.116993
  nose kinetic   EPS    =         0.001906
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344135 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6123
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        803.40        796.37

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.6656: real time    6.1019


--------------------------------------- Iteration   1692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1281
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4997: real time    1.5000
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.6757: real time    1.7252

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.4207504E-01  (-0.9395338E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0571922 magnetization 

  free energy =  -0.462092626816E+03  energy without entropy=  -0.461833665937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.1167: real time    1.1171
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3055: real time    1.3279

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.5819284E-05  (-0.5814404E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0571983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.462092632635E+03  energy without entropy=  -0.461833669837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1350
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0289: real time    1.0293
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1584: real time    1.1930

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.3948026E-07  (-0.1282028E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0571983 magnetization 

  free energy =  -0.462092632675E+03  energy without entropy=  -0.461833672114E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.33251  -628.24811  -626.02315    -0.28141     1.59238     0.20253
  Hartree     4.90818     4.19166     3.50712     0.20275     0.53445    -0.99819
  E(xc)    -439.45839  -439.35474  -439.31885     0.00293     0.01834    -0.00068
  Local      21.56388    24.51817    26.31264    -0.31028    -0.99100     2.48575
  n-local   376.57698   376.57698   376.57698     0.00000     0.00000     0.00000
  augment    17.11683    17.11683    17.11683     0.00000     0.00000     0.00000
  Kinetic   623.89689   619.95151   618.73056    -0.02360    -0.71739     0.25900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36036     6.84079     8.99063    -0.40961     0.43678     1.94841
  in kB       2.31115     2.14801     2.82305    -0.12862     0.13715     0.61180
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.49 kB
  Total+kin.     4.475       4.098       4.911      -0.128       0.088       0.564


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.09263267 eV

  energy  without entropy=     -461.83367211  energy(sigma->0) =     -461.96315239
 
 d Force =-0.4206682E-01[-0.614E-01,-0.227E-01]  d Energy =-0.4206917E-01 0.235E-05
 d Force = 0.1513403E-01[-0.257E-01, 0.560E-01]  d Ewald  = 0.1513170E-01 0.233E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.092633  see above
  kinetic energy EKIN   =         9.830152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.42 K)
  nose potential ES     =        -9.083782
  nose kinetic   EPS    =         0.002625
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343639 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5828
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        803.95        796.33

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1231: real time    6.5980


--------------------------------------- Iteration   1693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1242
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5569: real time    1.5603
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7323: real time    1.7815

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.4886885E-01  (-0.9380542E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0572997 magnetization 

  free energy =  -0.462043763784E+03  energy without entropy=  -0.461785062880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0458: real time    1.0461
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2229: real time    1.2561

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6993553E-05  (-0.6980484E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0573113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  0.6593

  free energy =  -0.462043770778E+03  energy without entropy=  -0.461785072475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9079: real time    0.9084
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0179: real time    1.0551

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3741206E-07  (-0.1198148E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0573113 magnetization 

  free energy =  -0.462043770815E+03  energy without entropy=  -0.461785070626E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.30797  -628.24860  -626.04952    -0.19174     1.55924     0.20837
  Hartree     4.89197     4.14639     3.51505     0.25529     0.51502    -0.99399
  E(xc)    -439.46444  -439.36122  -439.32053     0.00092     0.01937    -0.00309
  Local      21.55159    24.59576    26.31100    -0.46180    -0.91395     2.43370
  n-local   376.60174   376.60174   376.60174     0.00000     0.00000     0.00000
  augment    17.11774    17.11774    17.11774     0.00000     0.00000     0.00000
  Kinetic   623.91698   619.99428   618.72163     0.02191    -0.72110     0.31910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.39612     6.93462     8.98563    -0.37543     0.45858     1.96409
  in kB       2.32238     2.17747     2.82148    -0.11789     0.14399     0.61672
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.49 kB
  Total+kin.     4.482       4.108       4.881      -0.111       0.076       0.573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04377082 eV

  energy  without entropy=     -461.78507063  energy(sigma->0) =     -461.91442072
 
 d Force =-0.4885100E-01[-0.680E-01,-0.297E-01]  d Energy =-0.4886186E-01 0.109E-04
 d Force = 0.2320431E-02[-0.383E-01, 0.430E-01]  d Ewald  = 0.2318399E-02 0.203E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.043771  see above
  kinetic energy EKIN   =         9.743853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.74 K)
  nose potential ES     =        -9.046270
  nose kinetic   EPS    =         0.003127
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343061 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3745: real time    0.5683
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        804.06        796.05

    ORTHCH:  cpu time    0.1005: real time    0.1006
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9552: real time    6.3716


--------------------------------------- Iteration   1694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5639: real time    1.5641
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7394: real time    1.7848

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5495404E-01  (-0.9080195E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574402 magnetization 

  free energy =  -0.461988816735E+03  energy without entropy=  -0.461730373011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0908: real time    1.0913
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.3011

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.5532196E-05  (-0.5518517E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.461988822267E+03  energy without entropy=  -0.461730375867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9725: real time    0.9729
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1006: real time    1.1176

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4725280E-08  (-0.8923811E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0574541 magnetization 

  free energy =  -0.461988822272E+03  energy without entropy=  -0.461730377852E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2938: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.28075  -628.24302  -626.07253    -0.09406     1.52597     0.21952
  Hartree     4.87552     4.10266     3.52752     0.30956     0.49458    -0.98473
  E(xc)    -439.46929  -439.37027  -439.32584    -0.00130     0.02029    -0.00540
  Local      21.53907    24.66487    26.29671    -0.62408    -0.83848     2.36785
  n-local   376.63435   376.63435   376.63435     0.00000     0.00000     0.00000
  augment    17.11890    17.11890    17.11890     0.00000     0.00000     0.00000
  Kinetic   623.93661   620.04302   618.72149     0.06784    -0.72077     0.37657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44292     7.03902     8.98910    -0.34205     0.48160     1.97382
  in kB       2.33707     2.21025     2.82257    -0.10740     0.15122     0.61978
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.49 kB
  Total+kin.     4.489       4.121       4.852      -0.094       0.065       0.580


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.98882227 eV

  energy  without entropy=     -461.73037785  energy(sigma->0) =     -461.85960006
 
 d Force =-0.5496434E-01[-0.739E-01,-0.360E-01]  d Energy =-0.5494854E-01-0.158E-04
 d Force =-0.9791593E-02[-0.501E-01, 0.305E-01]  d Ewald  =-0.9793363E-02 0.177E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.988822  see above
  kinetic energy EKIN   =         9.649659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.81 K)
  nose potential ES     =        -9.006585
  nose kinetic   EPS    =         0.003293
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342456 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5768
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        803.55        796.60

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1047: real time    6.4979


--------------------------------------- Iteration   1695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1215
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4022: real time    1.4026
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5776: real time    1.6202

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.6031403E-01  (-0.8235804E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0576152 magnetization 

  free energy =  -0.461928508236E+03  energy without entropy=  -0.461670310612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1195
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0498: real time    1.0501
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2397: real time    1.2629

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3551971E-05  (-0.3535619E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0576310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5894
  0.5894

  free energy =  -0.461928511788E+03  energy without entropy=  -0.461670314108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8733: real time    0.8736
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9929: real time    1.0196

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.7590643E-08  (-0.7506985E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0576310 magnetization 

  free energy =  -0.461928511780E+03  energy without entropy=  -0.461670313698E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3358: real time    0.3359
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.25190  -628.23184  -626.09157     0.01123     1.49309     0.23579
  Hartree     4.85942     4.06171     3.54308     0.36510     0.47346    -0.97048
  E(xc)    -439.47322  -439.38101  -439.33448    -0.00371     0.02103    -0.00764
  Local      21.52673    24.72435    26.27114    -0.79571    -0.76605     2.28881
  n-local   376.67626   376.67626   376.67626     0.00000     0.00000     0.00000
  augment    17.12034    17.12034    17.12034     0.00000     0.00000     0.00000
  Kinetic   623.95595   620.09662   618.72995     0.11403    -0.71607     0.43096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.50208     7.15494     9.00322    -0.30906     0.50546     1.97745
  in kB       2.35565     2.24665     2.82701    -0.09704     0.15871     0.62092
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.49 kB
  Total+kin.     4.498       4.138       4.825      -0.077       0.054       0.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92851178 eV

  energy  without entropy=     -461.67031370  energy(sigma->0) =     -461.79941274
 
 d Force =-0.6032094E-01[-0.790E-01,-0.416E-01]  d Energy =-0.6031049E-01-0.104E-04
 d Force =-0.2099322E-01[-0.610E-01, 0.190E-01]  d Ewald  =-0.2099519E-01 0.197E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.928512  see above
  kinetic energy EKIN   =         9.550683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.73 K)
  nose potential ES     =        -8.967050
  nose kinetic   EPS    =         0.003068
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341811 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5853
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        803.48        796.09

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.7981: real time    6.2314


--------------------------------------- Iteration   1696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5263: real time    1.5267
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7024: real time    1.7452

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.6475625E-01  (-0.8140074E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0578179 magnetization 

  free energy =  -0.461863755535E+03  energy without entropy=  -0.461605791775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1093
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2626

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6426760E-05  (-0.6409651E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0578345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752

  free energy =  -0.461863761962E+03  energy without entropy=  -0.461605799163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1229
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8835: real time    0.8842
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0084: real time    1.0359

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1162334E-07  (-0.1196693E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0578345 magnetization 

  free energy =  -0.461863761973E+03  energy without entropy=  -0.461605799325E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -629.22242  -628.21564  -626.10614     0.12368     1.46109     0.25697
  Hartree     4.84285     4.02280     3.56261     0.42131     0.45202    -0.95141
  E(xc)    -439.47732  -439.39221  -439.34571    -0.00628     0.02153    -0.00983
  Local      21.51666    24.77492    26.23339    -0.97492    -0.69798     2.19763
  n-local   376.71718   376.71718   376.71718     0.00000     0.00000     0.00000
  augment    17.12201    17.12201    17.12201     0.00000     0.00000     0.00000
  Kinetic   623.97463   620.15484   618.74598     0.16005    -0.70713     0.48124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.56210     7.27242     9.01784    -0.27615     0.52953     1.97460
  in kB       2.37450     2.28354     2.83160    -0.08671     0.16627     0.62002
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.49 kB
  Total+kin.     4.505       4.156       4.798      -0.059       0.044       0.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86376197 eV

  energy  without entropy=     -461.60579933  energy(sigma->0) =     -461.73478065
 
 d Force =-0.6476623E-01[-0.832E-01,-0.464E-01]  d Energy =-0.6474981E-01-0.164E-04
 d Force =-0.3110295E-01[-0.707E-01, 0.852E-02]  d Ewald  =-0.3110454E-01 0.159E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2187


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.863762  see above
  kinetic energy EKIN   =         9.450226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.61 K)
  nose potential ES     =        -8.930109
  nose kinetic   EPS    =         0.002484
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341161 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5754
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        803.12        796.17

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9387: real time    6.3586


--------------------------------------- Iteration   1697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1243
    SETDIJ:  cpu time    0.0261: real time    0.0273
     EDDAV:  cpu time    1.5561: real time    1.5563
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7318: real time    1.7775

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6828368E-01  (-0.7900773E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0580457 magnetization 

  free energy =  -0.461795478285E+03  energy without entropy=  -0.461537735845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0489: real time    1.0492
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2351: real time    1.2576

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7087774E-05  (-0.7093785E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0580646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  0.7052

  free energy =  -0.461795485373E+03  energy without entropy=  -0.461537745471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8855: real time    0.8858
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0129: real time    1.0265

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4536651E-07  (-0.1130744E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0580646 magnetization 

  free energy =  -0.461795485418E+03  energy without entropy=  -0.461537745631E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0609
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.19324  -628.19510  -626.11586     0.24276     1.43036     0.28278
  Hartree     4.82636     3.98686     3.58481     0.47784     0.43047    -0.92776
  E(xc)    -439.48272  -439.40272  -439.35850    -0.00898     0.02176    -0.01201
  Local      21.50949    24.81582    26.18486    -1.16027    -0.63545     2.09523
  n-local   376.76301   376.76301   376.76301     0.00000     0.00000     0.00000
  augment    17.12391    17.12391    17.12391     0.00000     0.00000     0.00000
  Kinetic   623.99236   620.21664   618.76935     0.20591    -0.69374     0.52708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62768     7.39693     9.04008    -0.24274     0.55341     1.96533
  in kB       2.39509     2.32263     2.83858    -0.07622     0.17377     0.61711
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.49 kB
  Total+kin.     4.512       4.177       4.773      -0.040       0.035       0.591


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79548542 eV

  energy  without entropy=     -461.53774563  energy(sigma->0) =     -461.66661552
 
 d Force =-0.6829643E-01[-0.865E-01,-0.501E-01]  d Energy =-0.6827655E-01-0.199E-04
 d Force =-0.3999493E-01[-0.792E-01,-0.768E-03]  d Ewald  =-0.3999644E-01 0.151E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.795485  see above
  kinetic energy EKIN   =         9.351543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.55 K)
  nose potential ES     =        -8.898240
  nose kinetic   EPS    =         0.001658
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340524 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5879
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        803.09        796.13

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9624: real time    6.3761


--------------------------------------- Iteration   1698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5598: real time    1.5601
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7351: real time    1.7757

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7086118E-01  (-0.7525656E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0583076 magnetization 

  free energy =  -0.461724624190E+03  energy without entropy=  -0.461467091881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0359: real time    1.0362
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2233: real time    1.2426

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7123421E-05  (-0.7106866E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0583229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.461724631314E+03  energy without entropy=  -0.461467099668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1209
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9331: real time    0.9336
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0631: real time    1.0840

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.2142269E-07  (-0.1330871E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0583229 magnetization 

  free energy =  -0.461724631335E+03  energy without entropy=  -0.461467099459E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.16520  -628.17093  -626.12049     0.36790     1.40126     0.31295
  Hartree     4.80887     3.95288     3.61071     0.53411     0.40904    -0.89968
  E(xc)    -439.49010  -439.41188  -439.37174    -0.01179     0.02172    -0.01413
  Local      21.50741    24.84829    26.12476    -1.34980    -0.57946     1.98272
  n-local   376.81411   376.81411   376.81411     0.00000     0.00000     0.00000
  augment    17.12603    17.12603    17.12603     0.00000     0.00000     0.00000
  Kinetic   624.00892   620.28166   618.79883     0.25109    -0.67619     0.56757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.69855     7.52866     9.07072    -0.20850     0.57639     1.94942
  in kB       2.41734     2.36400     2.84820    -0.06547     0.18099     0.61212
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.49 kB
  Total+kin.     4.520       4.202       4.752      -0.021       0.026       0.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72463134 eV

  energy  without entropy=     -461.46709946  energy(sigma->0) =     -461.59586540
 
 d Force =-0.7085517E-01[-0.887E-01,-0.530E-01]  d Energy =-0.7085408E-01-0.108E-05
 d Force =-0.4757926E-01[-0.864E-01,-0.875E-02]  d Ewald  =-0.4758081E-01 0.155E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.724631  see above
  kinetic energy EKIN   =         9.257817
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.64 K)
  nose potential ES     =        -8.873879
  nose kinetic   EPS    =         0.000794
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339900 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.6016
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        803.24        796.60

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0143: real time    6.4890


--------------------------------------- Iteration   1699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5650: real time    1.5653
       DOS:  cpu time    0.0024: real time    0.0062
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7399: real time    1.7813

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.7232822E-01  (-0.7105246E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0585847 magnetization 

  free energy =  -0.461652303096E+03  energy without entropy=  -0.461394964471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.2094: real time    1.2096
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4040: real time    1.4246

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.5204506E-05  (-0.5228258E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0585940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836

  free energy =  -0.461652308300E+03  energy without entropy=  -0.461394970348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1246
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8744: real time    0.8746
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0053: real time    1.0296

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3197283E-07  (-0.8694382E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0585940 magnetization 

  free energy =  -0.461652308332E+03  energy without entropy=  -0.461394970981E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2961
    FORHAR:  cpu time    0.2275: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.13901  -628.14393  -626.11986     0.49847     1.37406     0.34714
  Hartree     4.79135     3.92177     3.63903     0.58962     0.38809    -0.86734
  E(xc)    -439.49947  -439.41971  -439.38456    -0.01471     0.02144    -0.01613
  Local      21.51018    24.87183    26.05475    -1.54181    -0.53126     1.86093
  n-local   376.87355   376.87355   376.87355     0.00000     0.00000     0.00000
  augment    17.12822    17.12822    17.12822     0.00000     0.00000     0.00000
  Kinetic   624.02419   620.34863   618.83381     0.29570    -0.65422     0.60249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.77750     7.66888     9.11344    -0.17272     0.59811     1.92710
  in kB       2.44213     2.40802     2.86162    -0.05424     0.18781     0.60511
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.50 kB
  Total+kin.     4.531       4.233       4.736      -0.002       0.018       0.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65230833 eV

  energy  without entropy=     -461.39497098  energy(sigma->0) =     -461.52363966
 
 d Force =-0.7234198E-01[-0.899E-01,-0.548E-01]  d Energy =-0.7232300E-01-0.190E-04
 d Force =-0.5381640E-01[-0.923E-01,-0.154E-01]  d Ewald  =-0.5381752E-01 0.112E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.652308  see above
  kinetic energy EKIN   =         9.172146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.97 K)
  nose potential ES     =        -8.859338
  nose kinetic   EPS    =         0.000154
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339347 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6460
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        803.71        796.88

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1418: real time    6.6183


--------------------------------------- Iteration   1700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1294
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5632: real time    1.5637
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7390: real time    1.7882

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7290029E-01  (-0.6774097E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0588654 magnetization 

  free energy =  -0.461579408014E+03  energy without entropy=  -0.461322243935E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0597: real time    1.0601
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0610
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6333937E-05  (-0.6311218E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0588796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6500
  0.6500

  free energy =  -0.461579414348E+03  energy without entropy=  -0.461322257168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9014: real time    0.9016
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0258: real time    1.0445

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.1448825E-07  (-0.1311609E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0588796 magnetization 

  free energy =  -0.461579414362E+03  energy without entropy=  -0.461322253951E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.11525  -628.11493  -626.11392     0.63379     1.34894     0.38504
  Hartree     4.77273     3.89290     3.67029     0.64387     0.36789    -0.83104
  E(xc)    -439.51032  -439.42688  -439.39639    -0.01773     0.02091    -0.01796
  Local      21.51945    24.88754    25.97485    -1.73435    -0.49171     1.73112
  n-local   376.93170   376.93170   376.93170     0.00000     0.00000     0.00000
  augment    17.13053    17.13053    17.13053     0.00000     0.00000     0.00000
  Kinetic   624.03818   620.41708   618.87291     0.33944    -0.62816     0.63123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.85554     7.80646     9.15849    -0.13497     0.61787     1.89839
  in kB       2.46664     2.45122     2.87576    -0.04238     0.19401     0.59609
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.51 kB
  Total+kin.     4.542       4.266       4.723       0.019       0.010       0.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57941436 eV

  energy  without entropy=     -461.32225395  energy(sigma->0) =     -461.45083416
 
 d Force =-0.7291586E-01[-0.903E-01,-0.555E-01]  d Energy =-0.7289397E-01-0.219E-04
 d Force =-0.5871671E-01[-0.968E-01,-0.206E-01]  d Ewald  =-0.5871771E-01 0.996E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.579414  see above
  kinetic energy EKIN   =         9.097243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.65 K)
  nose potential ES     =        -8.856732
  nose kinetic   EPS    =         0.000039
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338866 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3811: real time    0.6384
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        803.20        796.25

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0092: real time    6.4557


--------------------------------------- Iteration   1701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1323
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6119: real time    1.6121
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7873: real time    1.8403

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.7258127E-01  (-0.6749944E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0591703 magnetization 

  free energy =  -0.461506833078E+03  energy without entropy=  -0.461249830223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2829

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7976358E-05  (-0.7975588E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0591849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.461506841054E+03  energy without entropy=  -0.461249838082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1071
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9394: real time    0.9398
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0549: real time    1.0759

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5418042E-07  (-0.1284674E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0591849 magnetization 

  free energy =  -0.461506841108E+03  energy without entropy=  -0.461249840323E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.09434  -628.08478  -626.10266     0.77316     1.32601     0.42628
  Hartree     4.75374     3.86682     3.70341     0.69631     0.34849    -0.79103
  E(xc)    -439.52202  -439.43439  -439.40714    -0.02085     0.02010    -0.01960
  Local      21.53496    24.89552    25.88673    -1.92565    -0.46149     1.59423
  n-local   376.98710   376.98710   376.98710     0.00000     0.00000     0.00000
  augment    17.13301    17.13301    17.13301     0.00000     0.00000     0.00000
  Kinetic   624.05117   620.48579   618.91560     0.38264    -0.59779     0.65381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93213     7.93758     9.20457    -0.09439     0.63532     1.86369
  in kB       2.49068     2.49240     2.89023    -0.02964     0.19949     0.58520
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.52 kB
  Total+kin.     4.553       4.301       4.713       0.040       0.002       0.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50684111 eV

  energy  without entropy=     -461.24984032  energy(sigma->0) =     -461.37834072
 
 d Force =-0.7257487E-01[-0.897E-01,-0.555E-01]  d Energy =-0.7257325E-01-0.162E-05
 d Force =-0.6230210E-01[-0.100E+00,-0.245E-01]  d Ewald  =-0.6230305E-01 0.945E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2311


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.506841  see above
  kinetic energy EKIN   =         9.035557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.73 K)
  nose potential ES     =        -8.867910
  nose kinetic   EPS    =         0.000744
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338451 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5946
    FEWALD:  cpu time    0.0235: real time    0.0242

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        803.79        796.76

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0977: real time    6.5472


--------------------------------------- Iteration   1702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5916: real time    1.5924
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7668: real time    1.8066

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.7125141E-01  (-0.6302532E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0594911 magnetization 

  free energy =  -0.461435589649E+03  energy without entropy=  -0.461178725666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0460: real time    1.0464
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2572

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6468139E-05  (-0.6476109E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0594943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6246
  0.6246

  free energy =  -0.461435596117E+03  energy without entropy=  -0.461178735803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1137
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0175: real time    1.0178
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1440: real time    1.1597

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4768026E-08  (-0.1203753E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0594943 magnetization 

  free energy =  -0.461435596122E+03  energy without entropy=  -0.461178733528E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2157: real time    0.2158
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.07659  -628.05439  -626.08615     0.91582     1.30528     0.47052
  Hartree     4.73339     3.84306     3.73894     0.74652     0.33011    -0.74754
  E(xc)    -439.53408  -439.44336  -439.41704    -0.02404     0.01901    -0.02101
  Local      21.55794    24.89664    25.79067    -2.11390    -0.44110     1.45140
  n-local   377.04765   377.04765   377.04765     0.00000     0.00000     0.00000
  augment    17.13551    17.13551    17.13551     0.00000     0.00000     0.00000
  Kinetic   624.06314   620.55428   618.96005     0.42502    -0.56357     0.66973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01547     8.06790     9.25814    -0.05059     0.64973     1.82310
  in kB       2.51685     2.53332     2.90705    -0.01588     0.20401     0.57245
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.54 kB
  Total+kin.     4.568       4.340       4.709       0.062      -0.006       0.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43559612 eV

  energy  without entropy=     -461.17873353  energy(sigma->0) =     -461.30716482
 
 d Force =-0.7126932E-01[-0.882E-01,-0.543E-01]  d Energy =-0.7124499E-01-0.243E-04
 d Force =-0.6465532E-01[-0.102E+00,-0.271E-01]  d Ewald  =-0.6465591E-01 0.587E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2182


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.435596  see above
  kinetic energy EKIN   =         8.989304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.29 K)
  nose potential ES     =        -8.894395
  nose kinetic   EPS    =         0.002526
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338161 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5920
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        804.34        797.19

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.1353: real time    6.5598


--------------------------------------- Iteration   1703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1235
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5149: real time    1.5151
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6909: real time    1.7333

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.6912389E-01  (-0.5820722E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0597994 magnetization 

  free energy =  -0.461366472224E+03  energy without entropy=  -0.461109725922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0719: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2903

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5211562E-05  (-0.5222490E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0598052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713

  free energy =  -0.461366477436E+03  energy without entropy=  -0.461109727729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8439: real time    0.8443
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9650: real time    0.9880

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.3090554E-07  (-0.9474959E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0598052 magnetization 

  free energy =  -0.461366477467E+03  energy without entropy=  -0.461109731821E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2940: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.06212  -628.02462  -626.06449     1.06094     1.28670     0.51740
  Hartree     4.71280     3.82210     3.77581     0.79398     0.31303    -0.70076
  E(xc)    -439.54615  -439.45444  -439.42658    -0.02723     0.01763    -0.02218
  Local      21.58738    24.89093    25.68856    -2.29737    -0.43127     1.30348
  n-local   377.10489   377.10489   377.10489     0.00000     0.00000     0.00000
  augment    17.13801    17.13801    17.13801     0.00000     0.00000     0.00000
  Kinetic   624.07430   620.62171   619.00560     0.46694    -0.52534     0.67908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09762     8.18707     9.31030    -0.00273     0.66075     1.77702
  in kB       2.54265     2.57074     2.92343    -0.00086     0.20747     0.55798
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.56 kB
  Total+kin.     4.585       4.380       4.708       0.084      -0.013       0.554


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36647747 eV

  energy  without entropy=     -461.10973182  energy(sigma->0) =     -461.23810464
 
 d Force =-0.6914237E-01[-0.859E-01,-0.524E-01]  d Energy =-0.6911865E-01-0.237E-04
 d Force =-0.6588852E-01[-0.103E+00,-0.286E-01]  d Ewald  =-0.6588918E-01 0.655E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.2305


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.366477  see above
  kinetic energy EKIN   =         8.960257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.39 K)
  nose potential ES     =        -8.937328
  nose kinetic   EPS    =         0.005565
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337984 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.6231
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        804.22        797.50

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.8953: real time    6.3735


--------------------------------------- Iteration   1704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4873: real time    1.4878
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6630: real time    1.7051

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.6626150E-01  (-0.5518745E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0601127 magnetization 

  free energy =  -0.461300215933E+03  energy without entropy=  -0.461043555300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.1283: real time    1.1285
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3195: real time    1.3424

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.4961244E-05  (-0.4949609E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0601191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6282
  0.6282

  free energy =  -0.461300220894E+03  energy without entropy=  -0.461043566992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1234
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9825: real time    0.9834
       DOS:  cpu time    0.0023: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.1094: real time    1.1375

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1100170E-07  (-0.1231970E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0601191 magnetization 

  free energy =  -0.461300220905E+03  energy without entropy=  -0.461043563394E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3335: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2260: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.05093  -627.99635  -626.03782     1.20769     1.27015     0.56659
  Hartree     4.69098     3.80349     3.81418     0.83812     0.29734    -0.65095
  E(xc)    -439.55797  -439.46772  -439.43633    -0.03036     0.01598    -0.02306
  Local      21.62432    24.87916    25.58112    -2.47407    -0.43219     1.15159
  n-local   377.16490   377.16490   377.16490     0.00000     0.00000     0.00000
  augment    17.14053    17.14053    17.14053     0.00000     0.00000     0.00000
  Kinetic   624.08456   620.68800   619.05075     0.50830    -0.48345     0.68157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18489     8.30052     9.36584     0.04968     0.66782     1.72575
  in kB       2.57005     2.60636     2.94087     0.01560     0.20970     0.54189
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.58 kB
  Total+kin.     4.605       4.423       4.713       0.108      -0.021       0.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30022090 eV

  energy  without entropy=     -461.04356339  energy(sigma->0) =     -461.17189215
 
 d Force =-0.6625204E-01[-0.829E-01,-0.496E-01]  d Energy =-0.6625656E-01 0.452E-05
 d Force =-0.6613412E-01[-0.103E+00,-0.290E-01]  d Ewald  =-0.6613422E-01 0.102E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.300221  see above
  kinetic energy EKIN   =         8.949820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.07 K)
  nose potential ES     =        -8.997426
  nose kinetic   EPS    =         0.009928
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337899 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6015
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        803.20        797.23

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0742: real time    6.5264


--------------------------------------- Iteration   1705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5834: real time    1.5839
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7591: real time    1.7950

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6255883E-01  (-0.6106884E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0604295 magnetization 

  free energy =  -0.461237662059E+03  energy without entropy=  -0.460981060395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0590: real time    1.0593
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2365: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8212070E-05  (-0.8227683E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0604218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.6502

  free energy =  -0.461237670271E+03  energy without entropy=  -0.460981067278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9183: real time    0.9185
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0461: real time    1.0664

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5627180E-07  (-0.1343598E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0604218 magnetization 

  free energy =  -0.461237670327E+03  energy without entropy=  -0.460981071669E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2964
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.04286  -627.97042  -626.00628     1.35517     1.25541     0.61775
  Hartree     4.66904     3.78766     3.85343     0.87858     0.28311    -0.59836
  E(xc)    -439.56936  -439.48263  -439.44682    -0.03339     0.01405    -0.02366
  Local      21.66750    24.86130    25.46980    -2.64249    -0.44403     0.99664
  n-local   377.22136   377.22136   377.22136     0.00000     0.00000     0.00000
  augment    17.14295    17.14295    17.14295     0.00000     0.00000     0.00000
  Kinetic   624.09376   620.75245   619.09487     0.54941    -0.43773     0.67741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.27091     8.40117     9.41782     0.10729     0.67081     1.66978
  in kB       2.59706     2.63796     2.95719     0.03369     0.21063     0.52431
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.61 kB
  Total+kin.     4.628       4.467       4.720       0.133      -0.028       0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23767033 eV

  energy  without entropy=     -460.98107167  energy(sigma->0) =     -461.10937100
 
 d Force =-0.6256561E-01[-0.790E-01,-0.462E-01]  d Energy =-0.6255058E-01-0.150E-04
 d Force =-0.6554337E-01[-0.103E+00,-0.284E-01]  d Ewald  =-0.6554328E-01-0.909E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.237670  see above
  kinetic energy EKIN   =         8.959106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.35 K)
  nose potential ES     =        -9.074947
  nose kinetic   EPS    =         0.015551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337960 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5918
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        802.27        797.73

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0335: real time    6.4522


--------------------------------------- Iteration   1706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5810: real time    1.5813
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.7569: real time    1.8008

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.5821218E-01  (-0.5926571E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607066 magnetization 

  free energy =  -0.461179458086E+03  energy without entropy=  -0.460922874585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1080
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0491: real time    1.0496
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2348: real time    1.2521

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7748614E-05  (-0.7749110E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.461179465835E+03  energy without entropy=  -0.460922889739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9005: real time    0.9007
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0278: real time    1.0499

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4761614E-07  (-0.1343031E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607009 magnetization 

  free energy =  -0.461179465882E+03  energy without entropy=  -0.460922885999E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.03759  -627.94764  -625.97002     1.50242     1.24225     0.67056
  Hartree     4.64608     3.77433     3.89377     0.91492     0.27035    -0.54329
  E(xc)    -439.58011  -439.49821  -439.45825    -0.03633     0.01182    -0.02403
  Local      21.71771    24.83771    25.35533    -2.80077    -0.46652     0.83973
  n-local   377.26963   377.26963   377.26963     0.00000     0.00000     0.00000
  augment    17.14521    17.14521    17.14521     0.00000     0.00000     0.00000
  Kinetic   624.10156   620.81538   619.13639     0.59007    -0.38870     0.66652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35100     8.48493     9.46057     0.17032     0.66919     1.60950
  in kB       2.62221     2.66426     2.97061     0.05348     0.21013     0.50538
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.63 kB
  Total+kin.     4.652       4.511       4.729       0.158      -0.036       0.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17946588 eV

  energy  without entropy=     -460.92288600  energy(sigma->0) =     -461.05117594
 
 d Force =-0.5822717E-01[-0.746E-01,-0.418E-01]  d Energy =-0.5820445E-01-0.227E-04
 d Force =-0.6429807E-01[-0.101E+00,-0.271E-01]  d Ewald  =-0.6429766E-01-0.413E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2195


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.179466  see above
  kinetic energy EKIN   =         8.988745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.28 K)
  nose potential ES     =        -9.169661
  nose kinetic   EPS    =         0.022223
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338160 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5943
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6395.62 KBytes
  max/ min on nodes  :        802.62        797.62

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0079: real time    6.4374


--------------------------------------- Iteration   1707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4246: real time    1.4251
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5996: real time    1.6383

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.5344118E-01  (-0.5546154E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609687 magnetization 

  free energy =  -0.461126024652E+03  energy without entropy=  -0.460869422105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0058
    CHARGE:  cpu time    0.0591: real time    0.0631
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2742

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3367491E-05  (-0.3378052E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.6647

  free energy =  -0.461126028019E+03  energy without entropy=  -0.460869422570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1064
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8276: real time    0.8278
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9470: real time    0.9636

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1259059E-07  (-0.6268965E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0609690 magnetization 

  free energy =  -0.461126028032E+03  energy without entropy=  -0.460869426578E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3336: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0051: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.03470  -627.92875  -625.92920     1.64845     1.23034     0.72473
  Hartree     4.62352     3.76370     3.93439     0.94663     0.25916    -0.48588
  E(xc)    -439.59007  -439.51334  -439.47041    -0.03928     0.00925    -0.02422
  Local      21.77312    24.80851    25.23932    -2.94720    -0.49964     0.68163
  n-local   377.31266   377.31266   377.31266     0.00000     0.00000     0.00000
  augment    17.14739    17.14739    17.14739     0.00000     0.00000     0.00000
  Kinetic   624.10789   620.87668   619.17497     0.63053    -0.33624     0.64917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.42831     8.55536     9.49763     0.23913     0.66287     1.54542
  in kB       2.64649     2.68638     2.98225     0.07509     0.20814     0.48526
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.66 kB
  Total+kin.     4.678       4.556       4.741       0.185      -0.044       0.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12602803 eV

  energy  without entropy=     -460.86942658  energy(sigma->0) =     -460.99772731
 
 d Force =-0.5343532E-01[-0.698E-01,-0.371E-01]  d Energy =-0.5343785E-01 0.253E-05
 d Force =-0.6258903E-01[-0.999E-01,-0.253E-01]  d Ewald  =-0.6258839E-01-0.641E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.126028  see above
  kinetic energy EKIN   =         9.038813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.83 K)
  nose potential ES     =        -9.280838
  nose kinetic   EPS    =         0.029591
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338462 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5783
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        803.59        797.19

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.7734: real time    6.1840


--------------------------------------- Iteration   1708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1350
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5922: real time    1.5931
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7678: real time    1.8232

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4820379E-01  (-0.6030745E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0612251 magnetization 

  free energy =  -0.461077824232E+03  energy without entropy=  -0.460821150943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0484: real time    1.0489
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2263: real time    1.2607

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7232187E-05  (-0.7243100E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0612213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  0.6416

  free energy =  -0.461077831464E+03  energy without entropy=  -0.460821166017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8852: real time    0.8855
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0056: real time    1.0315

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2949855E-07  (-0.1233994E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0612213 magnetization 

  free energy =  -0.461077831494E+03  energy without entropy=  -0.460821161676E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -629.03364  -627.91444  -625.88395     1.79220     1.21935     0.77994
  Hartree     4.60045     3.75580     3.97549     0.97337     0.24958    -0.42658
  E(xc)    -439.59916  -439.52712  -439.48275    -0.04226     0.00635    -0.02423
  Local      21.83425    24.77369    25.12233    -3.08011    -0.54300     0.52348
  n-local   377.36155   377.36155   377.36155     0.00000     0.00000     0.00000
  augment    17.14943    17.14943    17.14943     0.00000     0.00000     0.00000
  Kinetic   624.11231   620.93704   619.20943     0.67051    -0.28076     0.62549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51369     8.62446     9.54004     0.31371     0.65153     1.47810
  in kB       2.67329     2.70808     2.99557     0.09850     0.20458     0.46412
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.69 kB
  Total+kin.     4.710       4.606       4.759       0.213      -0.053       0.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07783149 eV

  energy  without entropy=     -460.82116168  energy(sigma->0) =     -460.94949658
 
 d Force =-0.4822002E-01[-0.646E-01,-0.319E-01]  d Energy =-0.4819654E-01-0.235E-04
 d Force =-0.6062026E-01[-0.981E-01,-0.232E-01]  d Ewald  =-0.6061895E-01-0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2137


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.077831  see above
  kinetic energy EKIN   =         9.108977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.01 K)
  nose potential ES     =        -9.407241
  nose kinetic   EPS    =         0.037182
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338914 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5946
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        804.06        797.11

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    5.9828: real time    6.4478


--------------------------------------- Iteration   1709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8899: real time    0.8902
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.0655: real time    1.1063

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.4273638E-01  (-0.5412730E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0614706 magnetization 

  free energy =  -0.461035095087E+03  energy without entropy=  -0.460778313231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1391: real time    1.1396
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3287: real time    1.3457

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1952268E-05  (-0.1948313E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0614631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591

  free energy =  -0.461035097039E+03  energy without entropy=  -0.460778310186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    0.8005: real time    0.8011
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9237: real time    0.9432

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.2732804E-07  (-0.4877897E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0614631 magnetization 

  free energy =  -0.461035097012E+03  energy without entropy=  -0.460778315813E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.03375  -627.90530  -625.83439     1.93258     1.20889     0.83594
  Hartree     4.57827     3.75081     4.01657     0.99481     0.24152    -0.36558
  E(xc)    -439.60742  -439.53901  -439.49456    -0.04526     0.00319    -0.02408
  Local      21.89891    24.73344    25.00551    -3.19809    -0.59603     0.36606
  n-local   377.40749   377.40749   377.40749     0.00000     0.00000     0.00000
  augment    17.15138    17.15138    17.15138     0.00000     0.00000     0.00000
  Kinetic   624.11497   620.99621   619.23974     0.71020    -0.22229     0.59604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59836     8.68353     9.58024     0.39423     0.63529     1.40838
  in kB       2.69988     2.72662     3.00819     0.12379     0.19948     0.44223
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.73 kB
  Total+kin.     4.744       4.658       4.781       0.241      -0.061       0.440


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03509701 eV

  energy  without entropy=     -460.77831581  energy(sigma->0) =     -460.90670641
 
 d Force =-0.4270730E-01[-0.591E-01,-0.263E-01]  d Energy =-0.4273448E-01 0.272E-04
 d Force =-0.5860024E-01[-0.963E-01,-0.209E-01]  d Ewald  =-0.5859857E-01-0.167E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.035097  see above
  kinetic energy EKIN   =         9.198375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.79 K)
  nose potential ES     =        -9.547139
  nose kinetic   EPS    =         0.044430
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339432 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5919
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        804.30        797.46

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.2947: real time    5.6909


--------------------------------------- Iteration   1710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.1395: real time    1.1399
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.3145: real time    1.3607

 eigenvalue-minimisations  :   596
 total energy-change (2. order) : 0.3700926E-01  (-0.5513478E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616996 magnetization 

  free energy =  -0.460998087775E+03  energy without entropy=  -0.460741146675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0953: real time    1.0956
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2850: real time    1.3049

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2487473E-05  (-0.2481718E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5590
  0.5590

  free energy =  -0.460998090262E+03  energy without entropy=  -0.460741153881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1195
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8101: real time    0.8103
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9398: real time    0.9575

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1750914E-07  (-0.6494585E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616819 magnetization 

  free energy =  -0.460998090245E+03  energy without entropy=  -0.460741150770E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2261: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.03426  -627.90181  -625.78063     2.06843     1.19856     0.89245
  Hartree     4.55639     3.74876     4.05755     1.01050     0.23492    -0.30321
  E(xc)    -439.61497  -439.54894  -439.50514    -0.04816    -0.00014    -0.02371
  Local      21.96692    24.68783    24.88958    -3.29952    -0.65797     0.21033
  n-local   377.45333   377.45333   377.45333     0.00000     0.00000     0.00000
  augment    17.15312    17.15312    17.15312     0.00000     0.00000     0.00000
  Kinetic   624.11528   621.05498   619.26473     0.74924    -0.16124     0.56090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68431     8.73577     9.62104     0.48050     0.61413     1.33676
  in kB       2.72687     2.74303     3.02100     0.15088     0.19284     0.41974
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.77 kB
  Total+kin.     4.782       4.712       4.807       0.270      -0.070       0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99809024 eV

  energy  without entropy=     -460.74115077  energy(sigma->0) =     -460.86962051
 
 d Force =-0.3703212E-01[-0.535E-01,-0.205E-01]  d Energy =-0.3700677E-01-0.254E-04
 d Force =-0.5673397E-01[-0.948E-01,-0.186E-01]  d Ewald  =-0.5673185E-01-0.212E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.998090  see above
  kinetic energy EKIN   =         9.305578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.12 K)
  nose potential ES     =        -9.698325
  nose kinetic   EPS    =         0.050729
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340108 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.6483
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        804.69        797.46

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.5260: real time    5.9840


--------------------------------------- Iteration   1711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0906: real time    1.0909
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2665: real time    1.3070

 eigenvalue-minimisations  :   560
 total energy-change (2. order) : 0.3131010E-01  (-0.7798129E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618960 magnetization 

  free energy =  -0.460966780158E+03  energy without entropy=  -0.460709643565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1104
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0947: real time    1.0950
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2835: real time    1.2999

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2177519E-05  (-0.2163159E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5944
  0.5944

  free energy =  -0.460966782335E+03  energy without entropy=  -0.460709639534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.7944: real time    0.7947
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9190: real time    0.9354

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.1722265E-07  (-0.5091111E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618810 magnetization 

  free energy =  -0.460966782318E+03  energy without entropy=  -0.460709645361E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.03438  -627.90436  -625.72274     2.19856     1.18793     0.94923
  Hartree     4.53606     3.74974     4.09818     1.02017     0.22971    -0.23975
  E(xc)    -439.62204  -439.55717  -439.51409    -0.05087    -0.00357    -0.02311
  Local      22.03589    24.63706    24.77545    -3.38318    -0.72798     0.05707
  n-local   377.48881   377.48881   377.48881     0.00000     0.00000     0.00000
  augment    17.15467    17.15467    17.15467     0.00000     0.00000     0.00000
  Kinetic   624.11346   621.11358   619.28425     0.78772    -0.09766     0.52066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76098     8.77083     9.65303     0.57240     0.58843     1.26409
  in kB       2.75094     2.75404     3.03105     0.17973     0.18477     0.39692
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.81 kB
  Total+kin.     4.820       4.765       4.834       0.300      -0.078       0.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96678232 eV

  energy  without entropy=     -460.70964536  energy(sigma->0) =     -460.83821384
 
 d Force =-0.3133977E-01[-0.480E-01,-0.146E-01]  d Energy =-0.3130793E-01-0.318E-04
 d Force =-0.5521777E-01[-0.938E-01,-0.167E-01]  d Ewald  =-0.5521558E-01-0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2281


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.966782  see above
  kinetic energy EKIN   =         9.428559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.94 K)
  nose potential ES     =        -9.858153
  nose kinetic   EPS    =         0.055493
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340884 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.6280
    FEWALD:  cpu time    0.0236: real time    0.0244

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        804.49        797.50

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.4493: real time    5.9040


--------------------------------------- Iteration   1712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3017: real time    1.3022
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4778: real time    1.5193

 eigenvalue-minimisations  :   708
 total energy-change (2. order) : 0.2576082E-01  (-0.5940785E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0620833 magnetization 

  free energy =  -0.460941021511E+03  energy without entropy=  -0.460683650117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0495: real time    1.0498
       DOS:  cpu time    0.0025: real time    0.0041
    CHARGE:  cpu time    0.0593: real time    0.0641
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2697

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2643140E-05  (-0.2640085E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0620661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.460941024155E+03  energy without entropy=  -0.460683657762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8165: real time    0.8168
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9418: real time    0.9576

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.3555670E-08  (-0.5797059E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0620661 magnetization 

  free energy =  -0.460941024151E+03  energy without entropy=  -0.460683654792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.03325  -627.91320  -625.66080     2.32175     1.17658     1.00603
  Hartree     4.51705     3.75391     4.13845     1.02360     0.22572    -0.17554
  E(xc)    -439.62893  -439.56413  -439.52142    -0.05333    -0.00707    -0.02227
  Local      22.10499    24.58104    24.66367    -3.44791    -0.80487    -0.09280
  n-local   377.51902   377.51902   377.51902     0.00000     0.00000     0.00000
  augment    17.15610    17.15610    17.15610     0.00000     0.00000     0.00000
  Kinetic   624.10932   621.17292   619.29776     0.82523    -0.03198     0.47570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83280     8.79416     9.68128     0.66934     0.55838     1.19111
  in kB       2.77349     2.76136     3.03992     0.21017     0.17533     0.37401
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.85 kB
  Total+kin.     4.858       4.818       4.864       0.330      -0.087       0.360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94102415 eV

  energy  without entropy=     -460.68365479  energy(sigma->0) =     -460.81233947
 
 d Force =-0.2575634E-01[-0.426E-01,-0.888E-02]  d Energy =-0.2575817E-01 0.183E-05
 d Force =-0.5424588E-01[-0.933E-01,-0.152E-01]  d Ewald  =-0.5424308E-01-0.280E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2298


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.941024  see above
  kinetic energy EKIN   =         9.564695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.17 K)
  nose potential ES     =       -10.023587
  nose kinetic   EPS    =         0.058215
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341701 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6624
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        804.49        797.34

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.6432: real time    6.1443


--------------------------------------- Iteration   1713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1233
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.3949: real time    1.3954
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5705: real time    1.6145

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.2038936E-01  (-0.6377507E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0622541 magnetization 

  free energy =  -0.460920634791E+03  energy without entropy=  -0.460663009707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1589: real time    0.1761
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3105: real time    1.3296

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3173049E-05  (-0.3174532E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0622312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5832
  0.5832

  free energy =  -0.460920637964E+03  energy without entropy=  -0.460663008194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0272
     EDDAV:  cpu time    0.8404: real time    0.8409
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9606: real time    0.9879

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1894477E-08  (-0.6462865E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0622312 magnetization 

  free energy =  -0.460920637966E+03  energy without entropy=  -0.460663013313E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.02998  -627.92846  -625.59483     2.43675     1.16409     1.06264
  Hartree     4.50047     3.76141     4.17815     1.02060     0.22286    -0.11097
  E(xc)    -439.63593  -439.57004  -439.52752    -0.05557    -0.01068    -0.02123
  Local      22.17177    24.51972    24.55506    -3.49265    -0.88740    -0.23840
  n-local   377.55015   377.55015   377.55015     0.00000     0.00000     0.00000
  augment    17.15738    17.15738    17.15738     0.00000     0.00000     0.00000
  Kinetic   624.10283   621.23356   619.30506     0.86159     0.03553     0.42668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.90520     8.81223     9.71195     0.77071     0.52439     1.11871
  in kB       2.79623     2.76704     3.04955     0.24200     0.16466     0.35128
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.89 kB
  Total+kin.     4.898       4.872       4.897       0.360      -0.095       0.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92063797 eV

  energy  without entropy=     -460.66301331  energy(sigma->0) =     -460.79182564
 
 d Force =-0.2041627E-01[-0.376E-01,-0.326E-02]  d Energy =-0.2038618E-01-0.301E-04
 d Force =-0.5398415E-01[-0.936E-01,-0.144E-01]  d Ewald  =-0.5398147E-01-0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2268


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.920638  see above
  kinetic energy EKIN   =         9.710762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.71 K)
  nose potential ES     =       -10.191270
  nose kinetic   EPS    =         0.058538
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342607 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.6472
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        804.10        796.88

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    5.8202: real time    6.3140


--------------------------------------- Iteration   1714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.3178: real time    1.3183
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4934: real time    1.5370

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1542429E-01  (-0.6875292E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0624044 magnetization 

  free energy =  -0.460905213671E+03  energy without entropy=  -0.460647317982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0499: real time    1.0504
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2359: real time    1.2578

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2749145E-05  (-0.2735729E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0623832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  0.6447

  free energy =  -0.460905216420E+03  energy without entropy=  -0.460647328244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8079: real time    0.8083
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9227: real time    0.9514

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1527997E-07  (-0.6674750E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0623832 magnetization 

  free energy =  -0.460905216405E+03  energy without entropy=  -0.460647324008E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.02367  -627.95012  -625.52490     2.54228     1.15003     1.11883
  Hartree     4.48610     3.77238     4.21726     1.01099     0.22089    -0.04644
  E(xc)    -439.64306  -439.57472  -439.53287    -0.05763    -0.01445    -0.02001
  Local      22.23516    24.45295    24.45015    -3.51638    -0.97397    -0.37883
  n-local   377.57181   377.57181   377.57181     0.00000     0.00000     0.00000
  augment    17.15856    17.15856    17.15856     0.00000     0.00000     0.00000
  Kinetic   624.09383   621.29673   619.30570     0.89620     0.10421     0.37403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96723     8.81611     9.73423     0.87547     0.48670     1.04758
  in kB       2.81571     2.76825     3.05654     0.27490     0.15282     0.32894
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.93 kB
  Total+kin.     4.936       4.924       4.930       0.390      -0.103       0.302


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90521640 eV

  energy  without entropy=     -460.64732401  energy(sigma->0) =     -460.77627021
 
 d Force =-0.1544064E-01[-0.329E-01, 0.197E-02]  d Energy =-0.1542156E-01-0.191E-04
 d Force =-0.5457732E-01[-0.948E-01,-0.144E-01]  d Ewald  =-0.5457479E-01-0.254E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.905216  see above
  kinetic energy EKIN   =         9.862971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.44 K)
  nose potential ES     =       -10.357596
  nose kinetic   EPS    =         0.056304
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343537 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.6504
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        804.02        796.17

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.6297: real time    6.1153


--------------------------------------- Iteration   1715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1221
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9606: real time    0.9612
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0043: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.1363: real time    1.1804

 eigenvalue-minimisations  :   468
 total energy-change (2. order) : 0.1086049E-01  (-0.7558374E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0625480 magnetization 

  free energy =  -0.460894355934E+03  energy without entropy=  -0.460636202748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0816: real time    1.0820
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2888

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2168948E-05  (-0.2151579E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0625238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  0.5999

  free energy =  -0.460894358103E+03  energy without entropy=  -0.460636201303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8282: real time    0.8319
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9568: real time    0.9782

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1156968E-07  (-0.5255441E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0625238 magnetization 

  free energy =  -0.460894358092E+03  energy without entropy=  -0.460636205951E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.01348  -627.97806  -625.45102     2.63712     1.13400     1.17440
  Hartree     4.47508     3.78686     4.25587     0.99475     0.21964     0.01766
  E(xc)    -439.65012  -439.57799  -439.53779    -0.05952    -0.01838    -0.01862
  Local      22.29253    24.38085    24.34927    -3.51847    -1.06292    -0.51325
  n-local   377.58584   377.58584   377.58584     0.00000     0.00000     0.00000
  augment    17.15969    17.15969    17.15969     0.00000     0.00000     0.00000
  Kinetic   624.08249   621.36302   619.29988     0.92873     0.17369     0.31842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02053     8.80872     9.75024     0.98261     0.44604     0.97861
  in kB       2.83244     2.76593     3.06157     0.30854     0.14005     0.30728
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.97 kB
  Total+kin.     4.971       4.972       4.962       0.419      -0.111       0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89435809 eV

  energy  without entropy=     -460.63620595  energy(sigma->0) =     -460.76528202
 
 d Force =-0.1086442E-01[-0.285E-01, 0.682E-02]  d Energy =-0.1085831E-01-0.610E-05
 d Force =-0.5613988E-01[-0.970E-01,-0.153E-01]  d Ewald  =-0.5613711E-01-0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2173


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.894358  see above
  kinetic energy EKIN   =        10.017109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.23 K)
  nose potential ES     =       -10.518809
  nose kinetic   EPS    =         0.051594
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344464 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3781: real time    0.6129
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        804.34        796.02

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.3429: real time    5.7805


--------------------------------------- Iteration   1716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4259: real time    1.4261
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6019: real time    1.6459

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.6735095E-02  (-0.8440297E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0626752 magnetization 

  free energy =  -0.460887623009E+03  energy without entropy=  -0.460629232162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1140
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0490: real time    1.0497
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2369: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4127171E-05  (-0.4108820E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0626486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  0.6575

  free energy =  -0.460887627136E+03  energy without entropy=  -0.460629243460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8849: real time    0.8852
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9981: real time    1.0260

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2843535E-08  (-0.9790727E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0626486 magnetization 

  free energy =  -0.460887627139E+03  energy without entropy=  -0.460629239252E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2964: real time    0.2967
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.99858  -628.01202  -625.37323     2.72006     1.11565     1.22916
  Hartree     4.46732     3.80504     4.29356     0.97186     0.21887     0.08086
  E(xc)    -439.65665  -439.58024  -439.54232    -0.06123    -0.02236    -0.01709
  Local      22.34259    24.30336    24.25310    -3.49837    -1.15241    -0.64073
  n-local   377.59809   377.59809   377.59809     0.00000     0.00000     0.00000
  augment    17.16070    17.16070    17.16070     0.00000     0.00000     0.00000
  Kinetic   624.06848   621.43337   619.28742     0.95848     0.24320     0.26041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07046     8.79681     9.76582     1.09081     0.40295     0.91261
  in kB       2.84812     2.76219     3.06646     0.34251     0.12652     0.28656
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.01 kB
  Total+kin.     5.006       5.019       4.995       0.448      -0.118       0.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88762714 eV

  energy  without entropy=     -460.62923925  energy(sigma->0) =     -460.75843320
 
 d Force =-0.6732209E-02[-0.247E-01, 0.112E-01]  d Energy =-0.6730953E-02-0.126E-05
 d Force =-0.5872846E-01[-0.100E+00,-0.173E-01]  d Ewald  =-0.5872624E-01-0.222E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.887627  see above
  kinetic energy EKIN   =        10.168615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.93 K)
  nose potential ES     =       -10.671108
  nose kinetic   EPS    =         0.044749
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345372 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3784: real time    0.6194
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        803.95        796.02

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    5.8271: real time    6.2726


--------------------------------------- Iteration   1717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5448: real time    1.5451
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7230: real time    1.7636

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3148492E-02  (-0.9077019E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0627803 magnetization 

  free energy =  -0.460884478644E+03  energy without entropy=  -0.460625904298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1099
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0614: real time    1.0618
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2633

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5852191E-05  (-0.5860704E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0627552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6379
  0.6379

  free energy =  -0.460884484496E+03  energy without entropy=  -0.460625904242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8730: real time    0.8733
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9999: real time    1.0212

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5257880E-07  (-0.1077466E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0627552 magnetization 

  free energy =  -0.460884484548E+03  energy without entropy=  -0.460625909952E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.97822  -628.05167  -625.29159     2.78997     1.09466     1.28292
  Hartree     4.46375     3.82683     4.33095     0.94245     0.21834     0.14272
  E(xc)    -439.66204  -439.58254  -439.54628    -0.06267    -0.02628    -0.01542
  Local      22.38296    24.22100    24.16107    -3.45599    -1.24060    -0.76041
  n-local   377.60132   377.60132   377.60132     0.00000     0.00000     0.00000
  augment    17.16158    17.16158    17.16158     0.00000     0.00000     0.00000
  Kinetic   624.05200   621.50777   619.26913     0.98507     0.31227     0.20065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10986     8.77279     9.77469     1.19882     0.35840     0.85046
  in kB       2.86049     2.75465     3.06925     0.37643     0.11254     0.26704
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.04 kB
  Total+kin.     5.035       5.060       5.025       0.475      -0.125       0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88448455 eV

  energy  without entropy=     -460.62590995  energy(sigma->0) =     -460.75519725
 
 d Force =-0.3169271E-02[-0.214E-01, 0.151E-01]  d Energy =-0.3142590E-02-0.267E-04
 d Force =-0.6236211E-01[-0.104E+00,-0.203E-01]  d Ewald  =-0.6236023E-01-0.188E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.884485  see above
  kinetic energy EKIN   =        10.312632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.41 K)
  nose potential ES     =       -10.810755
  nose kinetic   EPS    =         0.036346
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346262 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5986
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        804.30        795.35

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9556: real time    6.3749


--------------------------------------- Iteration   1718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1250
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5198: real time    1.5202
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6952: real time    1.7410

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2467926E-03  (-0.8978438E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0628784 magnetization 

  free energy =  -0.460884237703E+03  energy without entropy=  -0.460625539098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0602: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2718

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6092184E-05  (-0.6071119E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0628571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5887
  0.5887

  free energy =  -0.460884243795E+03  energy without entropy=  -0.460625551396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1076
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8618: real time    0.8626
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9785: real time    0.9989

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3556806E-07  (-0.1141427E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0628571 magnetization 

  free energy =  -0.460884243831E+03  energy without entropy=  -0.460625548226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.95178  -628.09654  -625.20616     2.84578     1.07074     1.33550
  Hartree     4.46426     3.85240     4.36754     0.90681     0.21773     0.20281
  E(xc)    -439.66575  -439.58638  -439.54947    -0.06377    -0.03000    -0.01361
  Local      22.41251    24.13389    24.07368    -3.39147    -1.32532    -0.87150
  n-local   377.60837   377.60837   377.60837     0.00000     0.00000     0.00000
  augment    17.16240    17.16240    17.16240     0.00000     0.00000     0.00000
  Kinetic   624.03312   621.58695   619.24537     1.00772     0.37997     0.13975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.15165     8.74959     9.79024     1.30506     0.31312     0.79294
  in kB       2.87361     2.74737     3.07413     0.40979     0.09832     0.24898
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.07 kB
  Total+kin.     5.064       5.098       5.056       0.500      -0.131       0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88424383 eV

  energy  without entropy=     -460.62554823  energy(sigma->0) =     -460.75489603
 
 d Force =-0.2493557E-03[-0.188E-01, 0.183E-01]  d Energy =-0.2407174E-03-0.864E-05
 d Force =-0.6699961E-01[-0.110E+00,-0.244E-01]  d Ewald  =-0.6699831E-01-0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.884244  see above
  kinetic energy EKIN   =        10.444213
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.50 K)
  nose potential ES     =       -10.934198
  nose kinetic   EPS    =         0.027167
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347062 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5889
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        805.08        796.13

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9086: real time    6.3128


--------------------------------------- Iteration   1719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5698: real time    1.5702
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7458: real time    1.7848

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2103906E-02  (-0.9212605E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0629780 magnetization 

  free energy =  -0.460886347702E+03  energy without entropy=  -0.460627619493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0721: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2645: real time    1.2907

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5952857E-05  (-0.5955997E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0629501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.460886353655E+03  energy without entropy=  -0.460627621210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1048: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8733: real time    0.8738
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0068: real time    1.0199

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3815148E-07  (-0.1041258E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0629501 magnetization 

  free energy =  -0.460886353693E+03  energy without entropy=  -0.460627626719E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.91873  -628.14613  -625.11706     2.88658     1.04367     1.38673
  Hartree     4.46964     3.88150     4.40391     0.86507     0.21689     0.26062
  E(xc)    -439.66758  -439.59270  -439.55189    -0.06450    -0.03347    -0.01168
  Local      22.42930    24.04270    23.99025    -3.30514    -1.40476    -0.97318
  n-local   377.61642   377.61642   377.61642     0.00000     0.00000     0.00000
  augment    17.16314    17.16314    17.16314     0.00000     0.00000     0.00000
  Kinetic   624.01186   621.67107   619.21689     1.02624     0.44569     0.07840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19256     8.72451     9.81017     1.40825     0.26802     0.74088
  in kB       2.88646     2.73949     3.08039     0.44219     0.08416     0.23264
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.10 kB
  Total+kin.     5.090       5.131       5.086       0.523      -0.136       0.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88635369 eV

  energy  without entropy=     -460.62762672  energy(sigma->0) =     -460.75699021
 
 d Force = 0.2118742E-02[-0.167E-01, 0.209E-01]  d Energy = 0.2109862E-02 0.888E-05
 d Force =-0.7254917E-01[-0.116E+00,-0.295E-01]  d Ewald  =-0.7254865E-01-0.520E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2256


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.886354  see above
  kinetic energy EKIN   =        10.558681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.05 K)
  nose potential ES     =       -11.038192
  nose kinetic   EPS    =         0.018117
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347748 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.6055
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        804.26        796.56

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.0083: real time    6.4443


--------------------------------------- Iteration   1720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1251
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5064: real time    1.5066
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6843: real time    1.7274

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3999816E-02  (-0.9342797E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630447 magnetization 

  free energy =  -0.460890353471E+03  energy without entropy=  -0.460631693195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1122
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2566: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5855708E-05  (-0.5839235E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.460890359326E+03  energy without entropy=  -0.460631707373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1220
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8966: real time    0.8970
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0218: real time    1.0482

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2930483E-07  (-0.1163560E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630146 magnetization 

  free energy =  -0.460890359356E+03  energy without entropy=  -0.460631703373E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0696: real time    0.0696
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.87872  -628.19989  -625.02444     2.91160     1.01325     1.43642
  Hartree     4.47971     3.91422     4.43955     0.81757     0.21554     0.31568
  E(xc)    -439.66766  -439.60121  -439.55377    -0.06484    -0.03666    -0.00962
  Local      22.43272    23.94748    23.91120    -3.19759    -1.47681    -1.06470
  n-local   377.61634   377.61634   377.61634     0.00000     0.00000     0.00000
  augment    17.16364    17.16364    17.16364     0.00000     0.00000     0.00000
  Kinetic   623.98790   621.76053   619.18370     1.04010     0.50844     0.01724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.22244     8.68963     9.82473     1.50683     0.22377     0.69501
  in kB       2.89584     2.72854     3.08496     0.47314     0.07026     0.21823
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.13 kB
  Total+kin.     5.109       5.155       5.112       0.544      -0.140       0.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89035936 eV

  energy  without entropy=     -460.63170337  energy(sigma->0) =     -460.76103136
 
 d Force = 0.3977855E-02[-0.150E-01, 0.230E-01]  d Energy = 0.4005663E-02-0.278E-04
 d Force =-0.7886701E-01[-0.122E+00,-0.354E-01]  d Ewald  =-0.7886709E-01 0.785E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2463


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.890359  see above
  kinetic energy EKIN   =        10.651794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.95 K)
  nose potential ES     =       -11.119913
  nose kinetic   EPS    =         0.010132
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348347 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3796: real time    0.6649
    FEWALD:  cpu time    0.0241: real time    0.0246

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        802.89        796.33

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9536: real time    6.4844


--------------------------------------- Iteration   1721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1344
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5108: real time    1.5111
       DOS:  cpu time    0.0023: real time    0.0037
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6863: real time    1.7416

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.5149252E-02  (-0.1042160E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630794 magnetization 

  free energy =  -0.460895508579E+03  energy without entropy=  -0.460637038602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1329
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0605: real time    1.0618
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0602: real time    0.0610
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2911

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7115021E-05  (-0.7091750E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7263
  0.7263

  free energy =  -0.460895515694E+03  energy without entropy=  -0.460637042987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1236
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9734: real time    0.9737
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1060: real time    1.1259

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6268692E-07  (-0.1332454E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0630663 magnetization 

  free energy =  -0.460895515756E+03  energy without entropy=  -0.460637047644E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.83154  -628.25722  -624.92853     2.92023     0.97936     1.48440
  Hartree     4.49487     3.95021     4.47517     0.76476     0.21353     0.36759
  E(xc)    -439.66646  -439.61050  -439.55542    -0.06480    -0.03956    -0.00749
  Local      22.42181    23.84876    23.83574    -3.06992    -1.53968    -1.14548
  n-local   377.61035   377.61035   377.61035     0.00000     0.00000     0.00000
  augment    17.16405    17.16405    17.16405     0.00000     0.00000     0.00000
  Kinetic   623.96147   621.85561   619.14664     1.04921     0.56757    -0.04299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24306     8.64977     9.83652     1.59948     0.18122     0.65603
  in kB       2.90232     2.71602     3.08866     0.50223     0.05690     0.20599
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.14 kB
  Total+kin.     5.121       5.172       5.133       0.562      -0.143       0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89551576 eV

  energy  without entropy=     -460.63704764  energy(sigma->0) =     -460.76628170
 
 d Force = 0.5156323E-02[-0.142E-01, 0.245E-01]  d Energy = 0.5156401E-02-0.778E-07
 d Force =-0.8576376E-01[-0.129E+00,-0.420E-01]  d Ewald  =-0.8576486E-01 0.110E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2661


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.895516  see above
  kinetic energy EKIN   =        10.719736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.06 K)
  nose potential ES     =       -11.177067
  nose kinetic   EPS    =         0.004074
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348772 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3799: real time    0.7052
    FEWALD:  cpu time    0.0234: real time    0.0240

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        803.91        795.86

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0463: real time    6.6569


--------------------------------------- Iteration   1722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1257
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5455: real time    1.5458
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7217: real time    1.7667

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.5708042E-02  (-0.1545498E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0631273 magnetization 

  free energy =  -0.460901223736E+03  energy without entropy=  -0.460643058408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0449: real time    1.0453
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2431: real time    1.2636

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9404897E-05  (-0.9378942E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0631197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.460901233141E+03  energy without entropy=  -0.460643076152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1104: real time    0.1266
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9406: real time    0.9410
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0798: real time    1.0971

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8096549E-07  (-0.1656931E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0631197 magnetization 

  free energy =  -0.460901233222E+03  energy without entropy=  -0.460643072501E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3338: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.77715  -628.31754  -624.82958     2.91209     0.94191     1.53051
  Hartree     4.51508     3.98928     4.51015     0.70721     0.21053     0.41590
  E(xc)    -439.66459  -439.61922  -439.55714    -0.06438    -0.04217    -0.00531
  Local      22.39632    23.74690    23.76437    -2.92344    -1.59149    -1.21491
  n-local   377.60837   377.60837   377.60837     0.00000     0.00000     0.00000
  augment    17.16446    17.16446    17.16446     0.00000     0.00000     0.00000
  Kinetic   623.93300   621.95642   619.10589     1.05335     0.62216    -0.10170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26399     8.61717     9.85502     1.68483     0.14095     0.62449
  in kB       2.90889     2.70579     3.09447     0.52903     0.04426     0.19609
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.15 kB
  Total+kin.     5.128       5.182       5.151       0.577      -0.146       0.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90123322 eV

  energy  without entropy=     -460.64307250  energy(sigma->0) =     -460.77215286
 
 d Force = 0.5713133E-02[-0.137E-01, 0.252E-01]  d Energy = 0.5717465E-02-0.433E-05
 d Force =-0.9300440E-01[-0.137E+00,-0.491E-01]  d Ewald  =-0.9300661E-01 0.221E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.901233  see above
  kinetic energy EKIN   =        10.759544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.29 K)
  nose potential ES     =       -11.207978
  nose kinetic   EPS    =         0.000629
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349038 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3795: real time    0.5715
    FEWALD:  cpu time    0.0236: real time    0.0241

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        804.26        795.20

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.3538: real time    6.7833


--------------------------------------- Iteration   1723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5845: real time    1.5848
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7598: real time    1.7972

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5859175E-02  (-0.1147249E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0631802 magnetization 

  free energy =  -0.460907092315E+03  energy without entropy=  -0.460649359020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0613: real time    1.0620
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2436: real time    1.2776

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9032233E-05  (-0.9030335E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0631690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942

  free energy =  -0.460907101347E+03  energy without entropy=  -0.460649362407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9117: real time    0.9122
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0362: real time    1.0559

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.7183462E-07  (-0.1491189E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0631690 magnetization 

  free energy =  -0.460907101419E+03  energy without entropy=  -0.460649369131E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0697: real time    0.0697
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.71570  -628.38031  -624.72796     2.88700     0.90085     1.57457
  Hartree     4.54010     4.03102     4.54539     0.64560     0.20638     0.46020
  E(xc)    -439.66270  -439.62677  -439.55903    -0.06361    -0.04442    -0.00312
  Local      22.35645    23.64261    23.69597    -2.75992    -1.63077    -1.27250
  n-local   377.60625   377.60625   377.60625     0.00000     0.00000     0.00000
  augment    17.16482    17.16482    17.16482     0.00000     0.00000     0.00000
  Kinetic   623.90266   622.06264   619.06197     1.05268     0.67176    -0.15817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28041     8.58877     9.87592     1.76176     0.10380     0.60098
  in kB       2.91404     2.69687     3.10103     0.55319     0.03259     0.18871
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.16 kB
  Total+kin.     5.129       5.186       5.165       0.589      -0.147       0.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90710142 eV

  energy  without entropy=     -460.64936913  energy(sigma->0) =     -460.77823528
 
 d Force = 0.5848356E-02[-0.137E-01, 0.254E-01]  d Energy = 0.5868198E-02-0.198E-04
 d Force =-0.1003132E+00[-0.144E+00,-0.564E-01]  d Ewald  =-0.1003160E+00 0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.907101  see above
  kinetic energy EKIN   =        10.769410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.60 K)
  nose potential ES     =       -11.211663
  nose kinetic   EPS    =         0.000212
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349142 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3780: real time    0.6039
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        805.00        795.43

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0226: real time    6.4675


--------------------------------------- Iteration   1724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1435
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5574: real time    1.5578
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7964

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.5551139E-02  (-0.1099076E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632291 magnetization 

  free energy =  -0.460912652487E+03  energy without entropy=  -0.460655455055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0492: real time    1.0526
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2650

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6389930E-05  (-0.6366009E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510

  free energy =  -0.460912658877E+03  energy without entropy=  -0.460655467280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1200
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9626: real time    0.9629
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0931: real time    1.1123

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1146191E-07  (-0.1189028E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632206 magnetization 

  free energy =  -0.460912658888E+03  energy without entropy=  -0.460655465003E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.64747  -628.44502  -624.62406     2.84502     0.85619     1.61643
  Hartree     4.56991     4.07515     4.58016     0.58051     0.20092     0.50019
  E(xc)    -439.66126  -439.63323  -439.56092    -0.06251    -0.04623    -0.00096
  Local      22.30247    23.53655    23.63101    -2.58109    -1.65625    -1.31795
  n-local   377.59818   377.59818   377.59818     0.00000     0.00000     0.00000
  augment    17.16521    17.16521    17.16521     0.00000     0.00000     0.00000
  Kinetic   623.87086   622.17389   619.01512     1.04736     0.71572    -0.21173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28640     8.55924     9.89321     1.82929     0.07034     0.58598
  in kB       2.91593     2.68760     3.10646     0.57440     0.02209     0.18400
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.16 kB
  Total+kin.     5.122       5.180       5.173       0.597      -0.149       0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91265889 eV

  energy  without entropy=     -460.65546500  energy(sigma->0) =     -460.78406195
 
 d Force = 0.5582262E-02[-0.141E-01, 0.253E-01]  d Energy = 0.5557469E-02 0.248E-04
 d Force =-0.1074020E+00[-0.151E+00,-0.635E-01]  d Ewald  =-0.1074061E+00 0.414E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.912659  see above
  kinetic energy EKIN   =        10.748601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.95 K)
  nose potential ES     =       -11.187881
  nose kinetic   EPS    =         0.002918
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349021 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.6138
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        804.92        794.73

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0564: real time    6.5356


--------------------------------------- Iteration   1725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1307
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4255: real time    1.4265
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6033: real time    1.6534

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.5041862E-02  (-0.1069252E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0632764 magnetization 

  free energy =  -0.460917700739E+03  energy without entropy=  -0.460661141770E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1057: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0252: real time    1.0256
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2234: real time    1.2429

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.4182946E-05  (-0.4155478E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0632677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  0.6902

  free energy =  -0.460917704922E+03  energy without entropy=  -0.460661138131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1105
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8116: real time    0.8118
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9341: real time    0.9511

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.9822543E-08  (-0.8982574E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0632677 magnetization 

  free energy =  -0.460917704912E+03  energy without entropy=  -0.460661146277E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.57297  -628.51124  -624.51835     2.78642     0.80797     1.65594
  Hartree     4.60400     4.12101     4.61543     0.51255     0.19411     0.53554
  E(xc)    -439.66069  -439.63872  -439.56251    -0.06113    -0.04759     0.00115
  Local      22.23531    23.42994    23.56825    -2.38892    -1.66709    -1.35101
  n-local   377.58825   377.58825   377.58825     0.00000     0.00000     0.00000
  augment    17.16554    17.16554    17.16554     0.00000     0.00000     0.00000
  Kinetic   623.83778   622.28943   618.96568     1.03785     0.75372    -0.26170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28573     8.53271     9.91079     1.88677     0.04113     0.57991
  in kB       2.91571     2.67927     3.11198     0.59245     0.01291     0.18209
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.15 kB
  Total+kin.     5.108       5.166       5.175       0.603      -0.149       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91770491 eV

  energy  without entropy=     -460.66114628  energy(sigma->0) =     -460.78942559
 
 d Force = 0.5041141E-02[-0.146E-01, 0.247E-01]  d Energy = 0.5046024E-02-0.488E-05
 d Force =-0.1139804E+00[-0.158E+00,-0.703E-01]  d Ewald  =-0.1139855E+00 0.508E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.917705  see above
  kinetic energy EKIN   =        10.697602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.37 K)
  nose potential ES     =       -11.137144
  nose kinetic   EPS    =         0.008497
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348750 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5911
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        805.23        794.41

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.7462: real time    6.1545


--------------------------------------- Iteration   1726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5053: real time    1.5058
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6807: real time    1.7221

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.4340829E-02  (-0.1229966E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0633135 magnetization 

  free energy =  -0.460922045750E+03  energy without entropy=  -0.460666184512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0489: real time    1.0492
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2517

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4268652E-05  (-0.4223673E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0633121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172

  free energy =  -0.460922050019E+03  energy without entropy=  -0.460666196286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8517: real time    0.8521
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9751: real time    0.9949

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2409024E-07  (-0.9973310E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0633121 magnetization 

  free energy =  -0.460922049995E+03  energy without entropy=  -0.460666192908E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3362
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.49280  -628.57866  -624.41135     2.71170     0.75628     1.69293
  Hartree     4.64218     4.16823     4.65004     0.44239     0.18586     0.56595
  E(xc)    -439.66133  -439.64282  -439.56370    -0.05953    -0.04846     0.00316
  Local      22.15597    23.32353    23.50865    -2.18552    -1.66258    -1.37148
  n-local   377.58280   377.58280   377.58280     0.00000     0.00000     0.00000
  augment    17.16584    17.16584    17.16584     0.00000     0.00000     0.00000
  Kinetic   623.80351   622.40850   618.91379     1.02458     0.78538    -0.30756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28467     8.51592     9.93457     1.93362     0.01649     0.58300
  in kB       2.91538     2.67399     3.11945     0.60716     0.00518     0.18306
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.14 kB
  Total+kin.     5.089       5.147       5.174       0.605      -0.150       0.017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92204999 eV

  energy  without entropy=     -460.66619291  energy(sigma->0) =     -460.79412145
 
 d Force = 0.4336431E-02[-0.153E-01, 0.240E-01]  d Energy = 0.4345083E-02-0.865E-05
 d Force =-0.1197530E+00[-0.163E+00,-0.765E-01]  d Ewald  =-0.1197590E+00 0.600E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.922050  see above
  kinetic energy EKIN   =        10.618063
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.90 K)
  nose potential ES     =       -11.060709
  nose kinetic   EPS    =         0.016384
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348312 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5655
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        805.23        794.53

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time    5.8807: real time    6.2523


--------------------------------------- Iteration   1727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5006: real time    1.5010
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6767: real time    1.7164

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3636586E-02  (-0.1383348E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633491 magnetization 

  free energy =  -0.460925686605E+03  energy without entropy=  -0.460670569542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0574: real time    1.0578
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5786050E-05  (-0.5799227E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  0.7775

  free energy =  -0.460925692391E+03  energy without entropy=  -0.460670573206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1099
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.9051: real time    0.9058
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0171: real time    1.0458

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3916921E-07  (-0.1052667E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633513 magnetization 

  free energy =  -0.460925692431E+03  energy without entropy=  -0.460670578831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2948: real time    0.2954
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.40771  -628.64702  -624.30360     2.62159     0.70124     1.72728
  Hartree     4.68350     4.21606     4.68543     0.37077     0.17600     0.59134
  E(xc)    -439.66342  -439.64490  -439.56461    -0.05774    -0.04887     0.00508
  Local      22.06639    23.21856    23.45052    -1.97318    -1.64228    -1.37952
  n-local   377.57169   377.57169   377.57169     0.00000     0.00000     0.00000
  augment    17.16609    17.16609    17.16609     0.00000     0.00000     0.00000
  Kinetic   623.76793   622.53058   618.85964     1.00804     0.81075    -0.34888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27298     8.49957     9.95367     1.96947    -0.00317     0.59531
  in kB       2.91171     2.66886     3.12545     0.61841    -0.00100     0.18693
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.12 kB
  Total+kin.     5.062       5.120       5.166       0.604      -0.150       0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92569243 eV

  energy  without entropy=     -460.67057883  energy(sigma->0) =     -460.79813563
 
 d Force = 0.3636636E-02[-0.159E-01, 0.231E-01]  d Energy = 0.3642436E-02-0.580E-05
 d Force =-0.1244592E+00[-0.167E+00,-0.817E-01]  d Ewald  =-0.1244661E+00 0.693E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.925692  see above
  kinetic energy EKIN   =        10.512749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.63 K)
  nose potential ES     =       -10.960538
  nose kinetic   EPS    =         0.025765
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347716 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5924
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        805.31        793.87

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    5.9333: real time    6.3497


--------------------------------------- Iteration   1728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1294
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5847: real time    1.5851
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7613: real time    1.8115

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3042275E-02  (-0.1278756E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0633794 magnetization 

  free energy =  -0.460928734667E+03  energy without entropy=  -0.460674366542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0476: real time    1.0485
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2357: real time    1.2627

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8392789E-05  (-0.8364848E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0633825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  0.6124

  free energy =  -0.460928743059E+03  energy without entropy=  -0.460674382497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9176: real time    0.9181
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0462: real time    1.0614

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3890636E-07  (-0.1485824E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0633825 magnetization 

  free energy =  -0.460928743098E+03  energy without entropy=  -0.460674378622E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.31859  -628.71615  -624.19570     2.51696     0.64301     1.75883
  Hartree     4.72810     4.26403     4.72000     0.29846     0.16449     0.61150
  E(xc)    -439.66684  -439.64481  -439.56551    -0.05582    -0.04888     0.00694
  Local      21.96752    23.11605    23.39539    -1.75427    -1.60614    -1.37519
  n-local   377.55661   377.55661   377.55661     0.00000     0.00000     0.00000
  augment    17.16629    17.16629    17.16629     0.00000     0.00000     0.00000
  Kinetic   623.73103   622.65485   618.80301     0.98876     0.82972    -0.38527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25262     8.48537     9.96860     1.99409    -0.01780     0.61682
  in kB       2.90532     2.66440     3.13014     0.62614    -0.00559     0.19368
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.09 kB
  Total+kin.     5.029       5.086       5.153       0.600      -0.150       0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92874310 eV

  energy  without entropy=     -460.67437862  energy(sigma->0) =     -460.80156086
 
 d Force = 0.3046234E-02[-0.163E-01, 0.224E-01]  d Energy = 0.3050668E-02-0.443E-05
 d Force =-0.1278759E+00[-0.170E+00,-0.856E-01]  d Ewald  =-0.1278833E+00 0.742E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2474


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.928743  see above
  kinetic energy EKIN   =        10.385317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.67 K)
  nose potential ES     =       -10.839228
  nose kinetic   EPS    =         0.035670
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346984 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5844
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        805.66        794.14

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.0278: real time    6.4909


--------------------------------------- Iteration   1729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1237
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5561: real time    1.5566
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7319: real time    1.7763

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2666763E-02  (-0.1153993E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0633968 magnetization 

  free energy =  -0.460931409823E+03  energy without entropy=  -0.460677771272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1693: real time    0.1903
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0410: real time    1.0414
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0604: real time    0.0609
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.3041: real time    1.3274

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.5148764E-05  (-0.5132339E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0634028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  0.6742

  free energy =  -0.460931414971E+03  energy without entropy=  -0.460677767989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3053: real time    0.4216
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8834: real time    0.8837
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2172: real time    1.3346

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1144099E-07  (-0.9189621E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0634028 magnetization 

  free energy =  -0.460931414983E+03  energy without entropy=  -0.460677775026E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3328: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -628.22640  -628.78599  -624.08824     2.39886     0.58175     1.78748
  Hartree     4.77449     4.31133     4.75567     0.22615     0.15135     0.62648
  E(xc)    -439.67101  -439.64322  -439.56657    -0.05377    -0.04850     0.00874
  Local      21.86212    23.01749    23.34109    -1.53105    -1.55444    -1.35892
  n-local   377.54455   377.54455   377.54455     0.00000     0.00000     0.00000
  augment    17.16643    17.16643    17.16643     0.00000     0.00000     0.00000
  Kinetic   623.69249   622.78059   618.74401     0.96730     0.84266    -0.41653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23118     8.47968     9.98545     2.00749    -0.02718     0.64725
  in kB       2.89859     2.66261     3.13543     0.63035    -0.00853     0.20324
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.06 kB
  Total+kin.     4.992       5.049       5.137       0.593      -0.149       0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93141498 eV

  energy  without entropy=     -460.67777503  energy(sigma->0) =     -460.80459500
 
 d Force = 0.2674514E-02[-0.165E-01, 0.218E-01]  d Energy = 0.2671885E-02 0.263E-05
 d Force =-0.1298144E+00[-0.171E+00,-0.883E-01]  d Ewald  =-0.1298224E+00 0.804E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.931415  see above
  kinetic energy EKIN   =        10.240115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.15 K)
  nose potential ES     =       -10.699921
  nose kinetic   EPS    =         0.045086
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346135 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.6019
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        806.05        794.45

    ORTHCH:  cpu time    0.1034: real time    0.1034
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.3431: real time    6.9211


--------------------------------------- Iteration   1730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1243
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.4944: real time    1.4950
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6693: real time    1.7154

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.2607761E-02  (-0.1158208E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0633982 magnetization 

  free energy =  -0.460934022733E+03  energy without entropy=  -0.460681048263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1332: real time    0.1505
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0470: real time    1.0474
       DOS:  cpu time    0.0024: real time    0.0041
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2731: real time    1.2935

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4908551E-05  (-0.4891785E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0634083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7273
  0.7273

  free energy =  -0.460934027641E+03  energy without entropy=  -0.460681054056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1880: real time    0.2790
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8574: real time    0.8577
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0738: real time    1.1662

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.5726633E-08  (-0.9840036E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0634083 magnetization 

  free energy =  -0.460934027647E+03  energy without entropy=  -0.460681053025E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.13215  -628.85651  -623.98180     2.26847     0.51767     1.81309
  Hartree     4.82315     4.35743     4.79070     0.15439     0.13676     0.63619
  E(xc)    -439.67503  -439.64135  -439.56773    -0.05160    -0.04773     0.01044
  Local      21.75089    22.92411    23.28919    -1.30561    -1.48786    -1.33096
  n-local   377.52732   377.52732   377.52732     0.00000     0.00000     0.00000
  augment    17.16648    17.16648    17.16648     0.00000     0.00000     0.00000
  Kinetic   623.65190   622.90716   618.68261     0.94411     0.84965    -0.44253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20107     8.47314     9.99528     2.00977    -0.03150     0.68624
  in kB       2.88913     2.66056     3.13851     0.63107    -0.00989     0.21548
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.02 kB
  Total+kin.     4.951       5.006       5.116       0.583      -0.149       0.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93402765 eV

  energy  without entropy=     -460.68105303  energy(sigma->0) =     -460.80754034
 
 d Force = 0.2638039E-02[-0.163E-01, 0.216E-01]  d Energy = 0.2612664E-02 0.254E-04
 d Force =-0.1301480E+00[-0.171E+00,-0.893E-01]  d Ewald  =-0.1301565E+00 0.856E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.934028  see above
  kinetic energy EKIN   =        10.081971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.24 K)
  nose potential ES     =       -10.546198
  nose kinetic   EPS    =         0.053073
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345182 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5529
    FEWALD:  cpu time    0.0239: real time    0.0257

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        805.74        794.34

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.0472: real time    6.6098


--------------------------------------- Iteration   1731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4262: real time    1.4266
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6030: real time    1.6424

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.2945799E-02  (-0.1144969E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633850 magnetization 

  free energy =  -0.460936973440E+03  energy without entropy=  -0.460684582187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3207160E-05  (-0.3165812E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6820
  0.6820

  free energy =  -0.460936976647E+03  energy without entropy=  -0.460684571641E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1167
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8520: real time    0.8523
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9796: real time    0.9974

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3036530E-07  (-0.7521865E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633968 magnetization 

  free energy =  -0.460936976617E+03  energy without entropy=  -0.460684580937E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.03693  -628.92775  -623.87697     2.12705     0.45100     1.83557
  Hartree     4.87210     4.40161     4.82681     0.08388     0.12076     0.64075
  E(xc)    -439.67796  -439.64043  -439.56871    -0.04930    -0.04662     0.01203
  Local      21.63731    22.83742    23.23767    -1.08011    -1.40723    -1.29183
  n-local   377.50449   377.50449   377.50449     0.00000     0.00000     0.00000
  augment    17.16641    17.16641    17.16641     0.00000     0.00000     0.00000
  Kinetic   623.60860   623.03389   618.61879     0.91953     0.85121    -0.46340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16253     8.46415     9.99700     2.00107    -0.03088     0.73312
  in kB       2.87703     2.65774     3.13905     0.62833    -0.00970     0.23020
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.99 kB
  Total+kin.     4.907       4.959       5.091       0.570      -0.149       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93697662 eV

  energy  without entropy=     -460.68458094  energy(sigma->0) =     -460.81077878
 
 d Force = 0.2952028E-02[-0.157E-01, 0.216E-01]  d Energy = 0.2948970E-02 0.306E-05
 d Force =-0.1288075E+00[-0.169E+00,-0.887E-01]  d Ewald  =-0.1288164E+00 0.897E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.936977  see above
  kinetic energy EKIN   =         9.915877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.08 K)
  nose potential ES     =       -10.381961
  nose kinetic   EPS    =         0.058864
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344196 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3771: real time    0.6030
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        805.74        794.57

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    5.8218: real time    6.2380


--------------------------------------- Iteration   1732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4575: real time    1.4578
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6335: real time    1.6757

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.3690238E-02  (-0.1142842E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633573 magnetization 

  free energy =  -0.460940666886E+03  energy without entropy=  -0.460688738768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0572: real time    1.0574
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2621

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3373174E-05  (-0.3344243E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.460940670259E+03  energy without entropy=  -0.460688741605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1225
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8225: real time    0.8243
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9505: real time    0.9755

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.3053765E-07  (-0.7214550E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633713 magnetization 

  free energy =  -0.460940670228E+03  energy without entropy=  -0.460688740146E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3358: real time    0.3359
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.94182  -628.99976  -623.77428     1.97596     0.38200     1.85484
  Hartree     4.92197     4.44342     4.86222     0.01510     0.10339     0.64026
  E(xc)    -439.67916  -439.64121  -439.56911    -0.04689    -0.04518     0.01348
  Local      21.52212    22.75845    23.18814    -0.85643    -1.31353    -1.24215
  n-local   377.48553   377.48553   377.48553     0.00000     0.00000     0.00000
  augment    17.16623    17.16623    17.16623     0.00000     0.00000     0.00000
  Kinetic   623.56191   623.16030   618.55257     0.89396     0.84766    -0.47923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12529     8.46147     9.99980     1.98170    -0.02566     0.78721
  in kB       2.86534     2.65690     3.13993     0.62225    -0.00806     0.24718
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.95 kB
  Total+kin.     4.863       4.912       5.065       0.555      -0.148       0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94067023 eV

  energy  without entropy=     -460.68874015  energy(sigma->0) =     -460.81470519
 
 d Force = 0.3702007E-02[-0.147E-01, 0.221E-01]  d Energy = 0.3693611E-02 0.840E-05
 d Force =-0.1257770E+00[-0.165E+00,-0.865E-01]  d Ewald  =-0.1257860E+00 0.902E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.940670  see above
  kinetic energy EKIN   =         9.746861
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.83 K)
  nose potential ES     =       -10.211306
  nose kinetic   EPS    =         0.061936
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343179 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3746: real time    0.6045
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        805.82        794.73

    ORTHCH:  cpu time    0.1009: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8125: real time    6.2375


--------------------------------------- Iteration   1733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4529: real time    1.4534
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6288: real time    1.6703

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.4933800E-02  (-0.1147308E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633161 magnetization 

  free energy =  -0.460945604059E+03  energy without entropy=  -0.460694015759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1203
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0597: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2749

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3058816E-05  (-0.3037110E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231

  free energy =  -0.460945607118E+03  energy without entropy=  -0.460694008611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    0.8071: real time    0.8075
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9411: real time    0.9578

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2549541E-07  (-0.6379011E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633304 magnetization 

  free energy =  -0.460945607092E+03  energy without entropy=  -0.460694015202E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.84789  -629.07264  -623.67425     1.81656     0.31095     1.87084
  Hartree     4.97103     4.48209     4.89872    -0.05132     0.08487     0.63496
  E(xc)    -439.67836  -439.64376  -439.56848    -0.04438    -0.04348     0.01477
  Local      21.40858    22.68850    23.13860    -0.63653    -1.20809    -1.18266
  n-local   377.45994   377.45994   377.45994     0.00000     0.00000     0.00000
  augment    17.16592    17.16592    17.16592     0.00000     0.00000     0.00000
  Kinetic   623.51095   623.28629   618.48369     0.86748     0.83954    -0.49032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07868     8.45486     9.99264     1.95181    -0.01620     0.84758
  in kB       2.85070     2.65482     3.13769     0.61287    -0.00509     0.26614
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.90 kB
  Total+kin.     4.817       4.862       5.036       0.537      -0.148       0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94560709 eV

  energy  without entropy=     -460.69401520  energy(sigma->0) =     -460.81981115
 
 d Force = 0.4958129E-02[-0.131E-01, 0.230E-01]  d Energy = 0.4936864E-02 0.213E-04
 d Force =-0.1210849E+00[-0.160E+00,-0.826E-01]  d Ewald  =-0.1210938E+00 0.895E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2264


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.945607  see above
  kinetic energy EKIN   =         9.579802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.64 K)
  nose potential ES     =       -10.038403
  nose kinetic   EPS    =         0.062057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342152 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6277
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        805.59        794.14

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.7987: real time    6.2706


--------------------------------------- Iteration   1734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.3337: real time    1.3339
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5107: real time    1.5540

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.6705748E-02  (-0.1048731E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0632581 magnetization 

  free energy =  -0.460952312866E+03  energy without entropy=  -0.460700918687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0485: real time    1.0498
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2243: real time    1.2525

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2920939E-05  (-0.2897561E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0632718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.460952315787E+03  energy without entropy=  -0.460700923282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8331: real time    0.8335
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9486: real time    0.9825

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1274839E-07  (-0.6687995E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0632718 magnetization 

  free energy =  -0.460952315774E+03  energy without entropy=  -0.460700920351E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0721: real time    0.0721
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.75620  -629.14644  -623.57730     1.65026     0.23816     1.88350
  Hartree     5.01988     4.51725     4.93464    -0.11502     0.06528     0.62501
  E(xc)    -439.67565  -439.64763  -439.56631    -0.04179    -0.04153     0.01592
  Local      21.29751    22.62823    23.09058    -0.42198    -1.09213    -1.11411
  n-local   377.42725   377.42725   377.42725     0.00000     0.00000     0.00000
  augment    17.16546    17.16546    17.16546     0.00000     0.00000     0.00000
  Kinetic   623.45474   623.41174   618.41209     0.84026     0.82723    -0.49690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02149     8.44436     9.97491     1.91173    -0.00300     0.91342
  in kB       2.83274     2.65153     3.13212     0.60028    -0.00094     0.28681
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.86 kB
  Total+kin.     4.769       4.810       5.004       0.516      -0.148       0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95231577 eV

  energy  without entropy=     -460.70092035  energy(sigma->0) =     -460.82661806
 
 d Force = 0.6714752E-02[-0.110E-01, 0.245E-01]  d Energy = 0.6708681E-02 0.607E-05
 d Force =-0.1148231E+00[-0.153E+00,-0.771E-01]  d Ewald  =-0.1148323E+00 0.920E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2754


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.952316  see above
  kinetic energy EKIN   =         9.419230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.65 K)
  nose potential ES     =        -9.867376
  nose kinetic   EPS    =         0.059293
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341169 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.7368
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        806.52        794.34

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.6739: real time    6.3132


--------------------------------------- Iteration   1735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1250
    SETDIJ:  cpu time    0.0260: real time    0.0271
     EDDAV:  cpu time    1.4685: real time    1.4689
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6441: real time    1.6895

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.8996718E-02  (-0.9881393E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631788 magnetization 

  free energy =  -0.460961312505E+03  energy without entropy=  -0.460709972325E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1256
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0550: real time    1.0554
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2471: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4168292E-05  (-0.4139569E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  0.6285

  free energy =  -0.460961316673E+03  energy without entropy=  -0.460709967965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1037: real time    0.1227
    SETDIJ:  cpu time    0.0259: real time    0.0275
     EDDAV:  cpu time    0.8489: real time    0.8493
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9806: real time    1.0017

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1813532E-08  (-0.8381257E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631923 magnetization 

  free energy =  -0.460961316671E+03  energy without entropy=  -0.460709973027E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.66777  -629.22123  -623.48381     1.47844     0.16394     1.89280
  Hartree     5.06708     4.54816     4.97175    -0.17551     0.04482     0.61074
  E(xc)    -439.67143  -439.65214  -439.56214    -0.03918    -0.03936     0.01692
  Local      21.19174    22.57873    23.04207    -0.21436    -0.96715    -1.03739
  n-local   377.39765   377.39765   377.39765     0.00000     0.00000     0.00000
  augment    17.16484    17.16484    17.16484     0.00000     0.00000     0.00000
  Kinetic   623.39244   623.53655   618.33747     0.81223     0.81112    -0.49938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96306     8.44106     9.95635     1.86162     0.01336     0.98368
  in kB       2.81440     2.65049     3.12629     0.58455     0.00420     0.30888
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.82 kB
  Total+kin.     4.724       4.763       4.974       0.493      -0.149       0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96131667 eV

  energy  without entropy=     -460.70997303  energy(sigma->0) =     -460.83564485
 
 d Force = 0.9003959E-02[-0.841E-02, 0.264E-01]  d Energy = 0.9000897E-02 0.306E-05
 d Force =-0.1071293E+00[-0.144E+00,-0.701E-01]  d Ewald  =-0.1071379E+00 0.860E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.961317  see above
  kinetic energy EKIN   =         9.269275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.99 K)
  nose potential ES     =        -9.702186
  nose kinetic   EPS    =         0.053984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340244 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3808: real time    0.8741
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        806.60        793.98

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    5.8510: real time    6.6243


--------------------------------------- Iteration   1736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1261
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4563: real time    1.4566
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.6329: real time    1.6789

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1172882E-01  (-0.9157439E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630814 magnetization 

  free energy =  -0.460973045494E+03  energy without entropy=  -0.460721608955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1225
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.0593: real time    1.0600
       DOS:  cpu time    0.0024: real time    0.0040
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2775

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3412541E-05  (-0.3386218E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.460973048906E+03  energy without entropy=  -0.460721612571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1265
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8845: real time    0.8881
       DOS:  cpu time    0.0022: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.0142: real time    1.0456

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.7665676E-08  (-0.7245614E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630963 magnetization 

  free energy =  -0.460973048899E+03  energy without entropy=  -0.460721610844E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3325: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.58353  -629.29702  -623.39406     1.30247     0.08866     1.89872
  Hartree     5.11328     4.57461     5.00840    -0.23239     0.02366     0.59233
  E(xc)    -439.66624  -439.65653  -439.55567    -0.03659    -0.03698     0.01780
  Local      21.09187    22.54028    22.99453    -0.01508    -0.83465    -0.95332
  n-local   377.36274   377.36274   377.36274     0.00000     0.00000     0.00000
  augment    17.16410    17.16410    17.16410     0.00000     0.00000     0.00000
  Kinetic   623.32303   623.66110   618.25993     0.78329     0.79158    -0.49810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89375     8.43779     9.92848     1.80169     0.03228     1.05743
  in kB       2.79263     2.64946     3.11754     0.56573     0.01013     0.33203
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.78 kB
  Total+kin.     4.678       4.717       4.944       0.468      -0.149       0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97304890 eV

  energy  without entropy=     -460.72161084  energy(sigma->0) =     -460.84732987
 
 d Force = 0.1175251E-01[-0.543E-02, 0.289E-01]  d Energy = 0.1173223E-01 0.203E-04
 d Force =-0.9818875E-01[-0.135E+00,-0.618E-01]  d Ewald  =-0.9819730E-01 0.855E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2797


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.973049  see above
  kinetic energy EKIN   =         9.133510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.77 K)
  nose potential ES     =        -9.546534
  nose kinetic   EPS    =         0.046692
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339380 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.7137
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        806.09        795.12

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.8824: real time    6.5421


--------------------------------------- Iteration   1737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1483
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.4281: real time    1.4292
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6047: real time    1.6743

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.1488448E-01  (-0.8705447E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0629730 magnetization 

  free energy =  -0.460987933387E+03  energy without entropy=  -0.460736269495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1258
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0587: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0049: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2564: real time    1.2815

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3166165E-05  (-0.3126925E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0629844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5767
  0.5767

  free energy =  -0.460987936554E+03  energy without entropy=  -0.460736261196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1235
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8345: real time    0.8349
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9625: real time    0.9874

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2146953E-07  (-0.7035813E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0629844 magnetization 

  free energy =  -0.460987936532E+03  energy without entropy=  -0.460736267656E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.50432  -629.37380  -623.30827     1.12369     0.01271     1.90125
  Hartree     5.15704     4.59603     5.04646    -0.28533     0.00207     0.57012
  E(xc)    -439.66071  -439.66012  -439.54688    -0.03405    -0.03438     0.01862
  Local      21.00042    22.51359    22.94584     0.17458    -0.69631    -0.86283
  n-local   377.32789   377.32789   377.32789     0.00000     0.00000     0.00000
  augment    17.16323    17.16323    17.16323     0.00000     0.00000     0.00000
  Kinetic   623.24598   623.78545   618.17915     0.75326     0.76899    -0.49361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.81803     8.44079     9.89593     1.73215     0.05308     1.13355
  in kB       2.76886     2.65040     3.10732     0.54389     0.01667     0.35594
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.74 kB
  Total+kin.     4.635       4.676       4.914       0.440      -0.150       0.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98793653 eV

  energy  without entropy=     -460.73626766  energy(sigma->0) =     -460.86210209
 
 d Force = 0.1490928E-01[-0.197E-02, 0.318E-01]  d Energy = 0.1488763E-01 0.217E-04
 d Force =-0.8821234E-01[-0.124E+00,-0.524E-01]  d Ewald  =-0.8822037E-01 0.803E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2359


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.987937  see above
  kinetic energy EKIN   =         9.014959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.09 K)
  nose potential ES     =        -9.403771
  nose kinetic   EPS    =         0.038136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338612 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.7512
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        805.74        794.88

    ORTHCH:  cpu time    0.1016: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.8043: real time    6.4586


--------------------------------------- Iteration   1738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1313
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4509: real time    1.4514
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6264: real time    1.6777

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.1840942E-01  (-0.8476685E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0628468 magnetization 

  free energy =  -0.461006345976E+03  energy without entropy=  -0.460754321055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0717: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2862

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3251070E-05  (-0.3237851E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0628556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  0.5802

  free energy =  -0.461006349227E+03  energy without entropy=  -0.460754324745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8422: real time    0.8427
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9721: real time    0.9939

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3490186E-08  (-0.6108918E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0628556 magnetization 

  free energy =  -0.461006349231E+03  energy without entropy=  -0.460754322997E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0679
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3339: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.43093  -629.45149  -623.22655     0.94338    -0.06349     1.90041
  Hartree     5.19911     4.61239     5.08441    -0.33413    -0.01981     0.54441
  E(xc)    -439.65523  -439.66226  -439.53612    -0.03156    -0.03163     0.01937
  Local      20.91752    22.49868    22.89736     0.35355    -0.55360    -0.76689
  n-local   377.28528   377.28528   377.28528     0.00000     0.00000     0.00000
  augment    17.16222    17.16222    17.16222     0.00000     0.00000     0.00000
  Kinetic   623.16057   623.90985   618.09518     0.72202     0.74363    -0.48626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72704     8.44317     9.85029     1.65326     0.07509     1.21105
  in kB       2.74029     2.65115     3.09299     0.51912     0.02358     0.38027
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.70 kB
  Total+kin.     4.590       4.639       4.885       0.409      -0.152       0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00634923 eV

  energy  without entropy=     -460.75432300  energy(sigma->0) =     -460.88033611
 
 d Force = 0.1843446E-01[ 0.174E-02, 0.351E-01]  d Energy = 0.1841270E-01 0.218E-04
 d Force =-0.7741960E-01[-0.113E+00,-0.421E-01]  d Ewald  =-0.7742721E-01 0.761E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2498


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.006349  see above
  kinetic energy EKIN   =         8.916105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.02 K)
  nose potential ES     =        -9.276823
  nose kinetic   EPS    =         0.029106
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337962 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3779: real time    0.6943
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        805.12        794.41

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.8392: real time    6.4121


--------------------------------------- Iteration   1739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1257
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.4327: real time    1.4332
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6079: real time    1.6535

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.2221561E-01  (-0.8390130E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0627035 magnetization 

  free energy =  -0.461028564835E+03  energy without entropy=  -0.460776072996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2617: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2982833E-05  (-0.2950554E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0627094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014

  free energy =  -0.461028567818E+03  energy without entropy=  -0.460776070019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.8172: real time    0.8174
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9451: real time    0.9630

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2487650E-07  (-0.6786121E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0627094 magnetization 

  free energy =  -0.461028567793E+03  energy without entropy=  -0.460776074299E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2956: real time    0.2959
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.36403  -629.52994  -623.14894     0.76280    -0.13952     1.89624
  Hartree     5.23840     4.62314     5.12393    -0.37851    -0.04177     0.51552
  E(xc)    -439.64984  -439.66240  -439.52392    -0.02908    -0.02881     0.02004
  Local      20.84486    22.49607    22.84717     0.52067    -0.40808    -0.66643
  n-local   377.23292   377.23292   377.23292     0.00000     0.00000     0.00000
  augment    17.16105    17.16105    17.16105     0.00000     0.00000     0.00000
  Kinetic   623.06671   624.03425   618.00769     0.68939     0.71574    -0.47663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61858     8.44360     9.78840     1.56527     0.09756     1.28874
  in kB       2.70623     2.65129     3.07355     0.49149     0.03063     0.40467
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.67 kB
  Total+kin.     4.546       4.606       4.854       0.376      -0.154       0.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02856779 eV

  energy  without entropy=     -460.77607430  energy(sigma->0) =     -460.90232105
 
 d Force = 0.2222961E-01[ 0.576E-02, 0.387E-01]  d Energy = 0.2221856E-01 0.110E-04
 d Force =-0.6607201E-01[-0.101E+00,-0.311E-01]  d Ewald  =-0.6607906E-01 0.705E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2218


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.028568  see above
  kinetic energy EKIN   =         8.838858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.62 K)
  nose potential ES     =        -9.168131
  nose kinetic   EPS    =         0.020387
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337453 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.6705
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        805.82        794.02

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.8010: real time    6.3014


--------------------------------------- Iteration   1740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1468
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.4619: real time    1.4624
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6388: real time    1.7049

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.2622141E-01  (-0.8324696E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625416 magnetization 

  free energy =  -0.461054789227E+03  energy without entropy=  -0.460801732712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0601: real time    1.0605
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2761

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3343005E-05  (-0.3327646E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6044
  0.6044

  free energy =  -0.461054792570E+03  energy without entropy=  -0.460801739687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1111
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8268: real time    0.8270
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9535: real time    0.9668

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1782837E-07  (-0.5904283E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625458 magnetization 

  free energy =  -0.461054792588E+03  energy without entropy=  -0.460801737008E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.30418  -629.60891  -623.07536     0.58312    -0.21490     1.88878
  Hartree     5.27578     4.62836     5.16372    -0.41824    -0.06366     0.48381
  E(xc)    -439.64418  -439.66019  -439.51098    -0.02656    -0.02601     0.02056
  Local      20.78192    22.50564    22.79632     0.67490    -0.26120    -0.56247
  n-local   377.18260   377.18260   377.18260     0.00000     0.00000     0.00000
  augment    17.15972    17.15972    17.15972     0.00000     0.00000     0.00000
  Kinetic   622.96426   624.15873   617.91692     0.65520     0.68557    -0.46510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50443     8.45447     9.72144     1.46842     0.11980     1.36557
  in kB       2.67039     2.65470     3.05253     0.46108     0.03762     0.42879
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.64 kB
  Total+kin.     4.504       4.580       4.826       0.341      -0.156       0.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05479259 eV

  energy  without entropy=     -460.80173701  energy(sigma->0) =     -460.92826480
 
 d Force = 0.2624455E-01[ 0.992E-02, 0.426E-01]  d Energy = 0.2622479E-01 0.198E-04
 d Force =-0.5444061E-01[-0.891E-01,-0.197E-01]  d Ewald  =-0.5444723E-01 0.662E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.054793  see above
  kinetic energy EKIN   =         8.784631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.93 K)
  nose potential ES     =        -9.079601
  nose kinetic   EPS    =         0.012682
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337080 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3789: real time    0.6306
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        805.94        793.44

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.8195: real time    6.3645


--------------------------------------- Iteration   1741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1253
    SETDIJ:  cpu time    0.0263: real time    0.0275
     EDDAV:  cpu time    1.5072: real time    1.5075
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6833: real time    1.7293

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3035710E-01  (-0.8380417E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0623624 magnetization 

  free energy =  -0.461085149667E+03  energy without entropy=  -0.460831459174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1084: real time    0.1272
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0598: real time    1.0608
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2849

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4117220E-05  (-0.4090676E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0623608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.461085153784E+03  energy without entropy=  -0.460831459405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8387: real time    0.8392
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9599: real time    0.9902

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.6160917E-08  (-0.8167310E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0623608 magnetization 

  free energy =  -0.461085153791E+03  energy without entropy=  -0.460831462758E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3334: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.25186  -629.68809  -623.00568     0.40548    -0.28917     1.87809
  Hartree     5.31013     4.62766     5.20557    -0.45311    -0.08527     0.44963
  E(xc)    -439.63766  -439.65547  -439.49790    -0.02398    -0.02324     0.02093
  Local      20.72991    22.52779    22.74261     0.81525    -0.11445    -0.45598
  n-local   377.13036   377.13036   377.13036     0.00000     0.00000     0.00000
  augment    17.15822    17.15822    17.15822     0.00000     0.00000     0.00000
  Kinetic   622.85373   624.28280   617.82277     0.61927     0.65332    -0.45231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.38134     8.47177     9.64446     1.36291     0.14119     1.44035
  in kB       2.63174     2.66013     3.02835     0.42795     0.04433     0.45227
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.61 kB
  Total+kin.     4.466       4.562       4.799       0.303      -0.160       0.236


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08515379 eV

  energy  without entropy=     -460.83146276  energy(sigma->0) =     -460.95830827
 
 d Force = 0.3037596E-01[ 0.142E-01, 0.466E-01]  d Energy = 0.3036120E-01 0.148E-04
 d Force =-0.4280111E-01[-0.774E-01,-0.825E-02]  d Ewald  =-0.4280708E-01 0.597E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2460


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085154  see above
  kinetic energy EKIN   =         8.754309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.99 K)
  nose potential ES     =        -9.012571
  nose kinetic   EPS    =         0.006551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336864 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3765: real time    0.5950
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        805.66        793.67

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.8806: real time    6.3736


--------------------------------------- Iteration   1742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1286
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5127: real time    1.5135
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6886: real time    1.7372

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3450818E-01  (-0.8656388E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0621546 magnetization 

  free energy =  -0.461119661968E+03  energy without entropy=  -0.460865279178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1269
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0560: real time    1.0566
       DOS:  cpu time    0.0025: real time    0.0041
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2792

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4039869E-05  (-0.4039725E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0621505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7349
  0.7349

  free energy =  -0.461119666008E+03  energy without entropy=  -0.460865287121E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1151
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8385: real time    0.8390
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9680: real time    0.9822

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3609648E-07  (-0.7252167E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0621505 magnetization 

  free energy =  -0.461119666044E+03  energy without entropy=  -0.460865284411E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3339: real time    0.3345
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2955
    FORHAR:  cpu time    0.2256: real time    0.2260
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.20743  -629.76711  -622.93966     0.23097    -0.36181     1.86427
  Hartree     5.34275     4.62137     5.24793    -0.48298    -0.10641     0.41328
  E(xc)    -439.62970  -439.64838  -439.48503    -0.02137    -0.02046     0.02114
  Local      20.68748    22.56207    22.68714     0.94087     0.03073    -0.34791
  n-local   377.07478   377.07478   377.07478     0.00000     0.00000     0.00000
  augment    17.15654    17.15654    17.15654     0.00000     0.00000     0.00000
  Kinetic   622.73528   624.40627   617.72582     0.58141     0.61920    -0.43862
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.24820     8.49404     9.55602     1.24891     0.16124     1.51216
  in kB       2.58993     2.66712     3.00059     0.39216     0.05063     0.47482
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.58 kB
  Total+kin.     4.429       4.550       4.774       0.263      -0.164       0.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11966604 eV

  energy  without entropy=     -460.86528441  energy(sigma->0) =     -460.99247523
 
 d Force = 0.3453223E-01[ 0.184E-01, 0.506E-01]  d Energy = 0.3451225E-01 0.200E-04
 d Force =-0.3144050E-01[-0.660E-01, 0.309E-02]  d Ewald  =-0.3144544E-01 0.494E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.2357


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.119666  see above
  kinetic energy EKIN   =         8.748293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.80 K)
  nose potential ES     =        -8.967792
  nose kinetic   EPS    =         0.002364
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336801 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3738: real time    0.5752
    FEWALD:  cpu time    0.0230: real time    0.0238

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        805.62        793.91

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8837: real time    6.3214


--------------------------------------- Iteration   1743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1264
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.4813: real time    1.4816
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6563: real time    1.7038

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.3854186E-01  (-0.9106620E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0619202 magnetization 

  free energy =  -0.461158207871E+03  energy without entropy=  -0.460903106883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1103
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0684: real time    1.0689
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2567: real time    1.2746

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3908457E-05  (-0.3869495E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0619134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5640
  0.5640

  free energy =  -0.461158211780E+03  energy without entropy=  -0.460903104998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8413: real time    0.8421
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9630: real time    0.9802

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2916295E-08  (-0.8524640E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0619134 magnetization 

  free energy =  -0.461158211777E+03  energy without entropy=  -0.460903108954E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.17111  -629.84546  -622.87698     0.06063    -0.43231     1.84740
  Hartree     5.37237     4.60896     5.29307    -0.50765    -0.12687     0.37510
  E(xc)    -439.61996  -439.63938  -439.47236    -0.01878    -0.01760     0.02125
  Local      20.65563    22.60897    22.62695     1.05094     0.17289    -0.23917
  n-local   377.01880   377.01880   377.01880     0.00000     0.00000     0.00000
  augment    17.15464    17.15464    17.15464     0.00000     0.00000     0.00000
  Kinetic   622.61005   624.52827   617.62628     0.54145     0.58346    -0.42466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10894     8.52332     9.45892     1.12659     0.17957     1.57992
  in kB       2.54620     2.67632     2.97010     0.35375     0.05638     0.49609
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.56 kB
  Total+kin.     4.396       4.546       4.750       0.220      -0.169       0.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15821178 eV

  energy  without entropy=     -460.90310895  energy(sigma->0) =     -461.03066037
 
 d Force = 0.3855376E-01[ 0.224E-01, 0.547E-01]  d Energy = 0.3854573E-01 0.802E-05
 d Force =-0.2064559E-01[-0.553E-01, 0.140E-01]  d Ewald  =-0.2064977E-01 0.418E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.158212  see above
  kinetic energy EKIN   =         8.766440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.37 K)
  nose potential ES     =        -8.945410
  nose kinetic   EPS    =         0.000273
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336908 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5931
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        805.47        793.79

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8537: real time    6.2724


--------------------------------------- Iteration   1744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1200
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5105: real time    1.5107
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6864: real time    1.7251

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.4223942E-01  (-0.9860130E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0616656 magnetization 

  free energy =  -0.461200451198E+03  energy without entropy=  -0.460944616961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0626: real time    1.0628
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2555: real time    1.2755

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4921111E-05  (-0.4905956E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0616587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6448
  0.6448

  free energy =  -0.461200456119E+03  energy without entropy=  -0.460944623813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8403: real time    0.8405
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9648: real time    0.9857

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4533786E-07  (-0.8575367E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0616587 magnetization 

  free energy =  -0.461200456164E+03  energy without entropy=  -0.460944621701E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.14301  -629.92261  -622.81722    -0.10453    -0.50012     1.82760
  Hartree     5.40046     4.59117     5.33920    -0.52706    -0.14648     0.33545
  E(xc)    -439.60837  -439.62917  -439.45957    -0.01627    -0.01461     0.02127
  Local      20.63267    22.66751    22.56316     1.14472     0.31074    -0.13080
  n-local   376.95837   376.95837   376.95837     0.00000     0.00000     0.00000
  augment    17.15261    17.15261    17.15261     0.00000     0.00000     0.00000
  Kinetic   622.47844   624.64862   617.52536     0.49928     0.54633    -0.41069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.95967     8.55499     9.35042     0.99613     0.19585     1.64284
  in kB       2.49933     2.68626     2.93603     0.31278     0.06150     0.51585
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.55 kB
  Total+kin.     4.365       4.547       4.727       0.175      -0.174       0.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20045616 eV

  energy  without entropy=     -460.94462170  energy(sigma->0) =     -461.07253893
 
 d Force = 0.4224737E-01[ 0.260E-01, 0.585E-01]  d Energy = 0.4224439E-01 0.298E-05
 d Force =-0.1070932E-01[-0.456E-01, 0.241E-01]  d Ewald  =-0.1071303E-01 0.372E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.200456  see above
  kinetic energy EKIN   =         8.808048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.66 K)
  nose potential ES     =        -8.944978
  nose kinetic   EPS    =         0.000211
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337175 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.5906
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        805.43        793.40

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8922: real time    6.2980


--------------------------------------- Iteration   1745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1285
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5522: real time    1.5526
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7286: real time    1.7766

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.4545121E-01  (-0.1066971E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0614082 magnetization 

  free energy =  -0.461245907334E+03  energy without entropy=  -0.460989355657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1227
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0738: real time    1.0743
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2659: real time    1.2916

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5842015E-05  (-0.5800981E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0613987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5595
  0.5595

  free energy =  -0.461245913176E+03  energy without entropy=  -0.460989355864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1069
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8674: real time    0.8676
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9909: real time    1.0037

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2539173E-07  (-0.1082933E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0613987 magnetization 

  free energy =  -0.461245913201E+03  energy without entropy=  -0.460989359405E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0740: real time    0.0740
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2959: real time    0.2962
    FORHAR:  cpu time    0.2278: real time    0.2290
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.12310  -629.99792  -622.75991    -0.26357    -0.56467     1.80502
  Hartree     5.42613     4.56755     5.38859    -0.54099    -0.16509     0.29468
  E(xc)    -439.59526  -439.61865  -439.44625    -0.01388    -0.01151     0.02124
  Local      20.61896    22.73790    22.49263     1.22143     0.44302    -0.02371
  n-local   376.89073   376.89073   376.89073     0.00000     0.00000     0.00000
  augment    17.15051    17.15051    17.15051     0.00000     0.00000     0.00000
  Kinetic   622.34178   624.76652   617.42400     0.45481     0.50799    -0.39717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79826     8.58515     9.22882     0.85780     0.20974     1.70006
  in kB       2.44865     2.69573     2.89784     0.26935     0.06586     0.53382
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.53 kB
  Total+kin.     4.335       4.554       4.704       0.129      -0.180       0.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24591320 eV

  energy  without entropy=     -460.98935940  energy(sigma->0) =     -461.11763630
 
 d Force = 0.4549880E-01[ 0.292E-01, 0.618E-01]  d Energy = 0.4545704E-01 0.418E-04
 d Force =-0.1909177E-02[-0.371E-01, 0.333E-01]  d Ewald  =-0.1912391E-02 0.321E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.245913  see above
  kinetic energy EKIN   =         8.871924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.65 K)
  nose potential ES     =        -8.965468
  nose kinetic   EPS    =         0.001908
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337550 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.5925
    FEWALD:  cpu time    0.0238: real time    0.0248

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        805.78        793.05

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    5.9822: real time    6.3930


--------------------------------------- Iteration   1746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1330
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5315: real time    1.5317
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7065: real time    1.7617

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4821742E-01  (-0.1135767E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0611457 magnetization 

  free energy =  -0.461294130591E+03  energy without entropy=  -0.461036887810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0719: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2627: real time    1.2857

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5473776E-05  (-0.5449552E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0611277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5891
  0.5891

  free energy =  -0.461294136065E+03  energy without entropy=  -0.461036897973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8884: real time    0.8891
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0110: real time    1.0311

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4023377E-07  (-0.9849410E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0611277 magnetization 

  free energy =  -0.461294136105E+03  energy without entropy=  -0.461036894434E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.11124  -630.07066  -622.70450    -0.41556    -0.62539     1.77980
  Hartree     5.45087     4.53898     5.43953    -0.54950    -0.18253     0.25312
  E(xc)    -439.58111  -439.60881  -439.43215    -0.01163    -0.00841     0.02115
  Local      20.61246    22.81885    22.41631     1.28060     0.56856     0.08118
  n-local   376.82658   376.82658   376.82658     0.00000     0.00000     0.00000
  augment    17.14830    17.14830    17.14830     0.00000     0.00000     0.00000
  Kinetic   622.20054   624.88162   617.32347     0.40797     0.46860    -0.38429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.63491     8.62338     9.10604     0.71188     0.22083     1.75097
  in kB       2.39736     2.70774     2.85929     0.22353     0.06934     0.54980
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.52 kB
  Total+kin.     4.310       4.568       4.685       0.080      -0.187       0.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29413611 eV

  energy  without entropy=     -461.03689443  energy(sigma->0) =     -461.16551527
 
 d Force = 0.4824573E-01[ 0.318E-01, 0.647E-01]  d Energy = 0.4822290E-01 0.228E-04
 d Force = 0.5479818E-02[-0.301E-01, 0.411E-01]  d Ewald  = 0.5477141E-02 0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.294136  see above
  kinetic energy EKIN   =         8.956435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.27 K)
  nose potential ES     =        -9.005305
  nose kinetic   EPS    =         0.004925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338080 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5925
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        805.43        793.44

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9786: real time    6.4079


--------------------------------------- Iteration   1747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5394: real time    1.5398
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7161: real time    1.7561

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.5031422E-01  (-0.1149804E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608673 magnetization 

  free energy =  -0.461344450282E+03  energy without entropy=  -0.461086572581E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1249
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1201: real time    1.1208
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3126: real time    1.3396

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.4427975E-05  (-0.4399867E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365

  free energy =  -0.461344454710E+03  energy without entropy=  -0.461086575108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1094
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8857: real time    0.8860
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9989: real time    1.0250

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1926810E-07  (-0.8486331E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608453 magnetization 

  free energy =  -0.461344454729E+03  energy without entropy=  -0.461086576690E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.10716  -630.14004  -622.65040    -0.55962    -0.68170     1.75213
  Hartree     5.47378     4.50530     5.49415    -0.55241    -0.19860     0.21121
  E(xc)    -439.56643  -439.60043  -439.41740    -0.00949    -0.00543     0.02101
  Local      20.61334    22.91001    22.33108     1.32156     0.68621     0.18291
  n-local   376.76208   376.76208   376.76208     0.00000     0.00000     0.00000
  augment    17.14600    17.14600    17.14600     0.00000     0.00000     0.00000
  Kinetic   622.05630   624.99290   617.22490     0.35878     0.42839    -0.37235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46642     8.66433     8.97892     0.55881     0.22887     1.79491
  in kB       2.34445     2.72060     2.81938     0.17547     0.07186     0.56360
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.51 kB
  Total+kin.     4.287       4.587       4.668       0.029      -0.194       0.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34445473 eV

  energy  without entropy=     -461.08657669  energy(sigma->0) =     -461.21551571
 
 d Force = 0.5034822E-01[ 0.337E-01, 0.670E-01]  d Energy = 0.5031862E-01 0.296E-04
 d Force = 0.1120562E-01[-0.249E-01, 0.474E-01]  d Ewald  = 0.1120351E-01 0.212E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.344455  see above
  kinetic energy EKIN   =         9.059418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.47 K)
  nose potential ES     =        -9.062401
  nose kinetic   EPS    =         0.008712
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338725 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.6129
    FEWALD:  cpu time    0.0238: real time    0.0246

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        805.39        793.67

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0258: real time    6.4662


--------------------------------------- Iteration   1748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1249
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5514: real time    1.5518
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7276: real time    1.7727

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.5158634E-01  (-0.1208538E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605829 magnetization 

  free energy =  -0.461396041049E+03  energy without entropy=  -0.461137593528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0273
     EDDAV:  cpu time    1.0608: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2741

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5736862E-05  (-0.5711392E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.461396046786E+03  energy without entropy=  -0.461137604620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8560: real time    0.8567
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9846: real time    0.9999

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4330423E-07  (-0.1028582E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605601 magnetization 

  free energy =  -0.461396046829E+03  energy without entropy=  -0.461137600829E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.11044  -630.20525  -622.59695    -0.69494    -0.73304     1.72223
  Hartree     5.49664     4.46720     5.55073    -0.54979    -0.21319     0.16921
  E(xc)    -439.55157  -439.59399  -439.40247    -0.00745    -0.00266     0.02083
  Local      20.61893    23.01005    22.23792     1.34395     0.79499     0.28071
  n-local   376.70029   376.70029   376.70029     0.00000     0.00000     0.00000
  augment    17.14367    17.14367    17.14367     0.00000     0.00000     0.00000
  Kinetic   621.91036   625.09982   617.12976     0.30730     0.38756    -0.36136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.29639     8.71029     8.85146     0.39908     0.23367     1.83162
  in kB       2.29106     2.73503     2.77935     0.12531     0.07337     0.57513
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.51 kB
  Total+kin.     4.267       4.611       4.654      -0.023      -0.202       0.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39604683 eV

  energy  without entropy=     -461.13760083  energy(sigma->0) =     -461.26682383
 
 d Force = 0.5162299E-01[ 0.347E-01, 0.686E-01]  d Energy = 0.5159210E-01 0.309E-04
 d Force = 0.1503772E-01[-0.217E-01, 0.518E-01]  d Ewald  = 0.1503618E-01 0.153E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.396047  see above
  kinetic energy EKIN   =         9.178125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.16 K)
  nose potential ES     =        -9.134214
  nose kinetic   EPS    =         0.012665
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339471 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.6090
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        805.59        794.26

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9454: real time    6.3718


--------------------------------------- Iteration   1749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1214
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5640: real time    1.5645
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7398: real time    1.7815

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5199434E-01  (-0.1167741E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602976 magnetization 

  free energy =  -0.461448041128E+03  energy without entropy=  -0.461189112652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0612: real time    1.0615
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7721982E-05  (-0.7684516E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

  free energy =  -0.461448048850E+03  energy without entropy=  -0.461189116593E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9020: real time    0.9023
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0158: real time    1.0421

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.6253276E-07  (-0.1385466E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602741 magnetization 

  free energy =  -0.461448048913E+03  energy without entropy=  -0.461189119217E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3337: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.12054  -630.26538  -622.54350    -0.82070    -0.77885     1.69032
  Hartree     5.51838     4.42479     5.61178    -0.54162    -0.22612     0.12746
  E(xc)    -439.53666  -439.58947  -439.38815    -0.00551    -0.00010     0.02066
  Local      20.62922    23.11810    22.13349     1.34737     0.89383     0.37378
  n-local   376.64418   376.64418   376.64418     0.00000     0.00000     0.00000
  augment    17.14132    17.14132    17.14132     0.00000     0.00000     0.00000
  Kinetic   621.76490   625.20115   617.03929     0.25376     0.34640    -0.35139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12931     8.76320     8.72692     0.23330     0.23517     1.86083
  in kB       2.23860     2.75164     2.74025     0.07326     0.07384     0.58430
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.51 kB
  Total+kin.     4.251       4.641       4.644      -0.076      -0.210       0.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44804891 eV

  energy  without entropy=     -461.18911922  energy(sigma->0) =     -461.31858406
 
 d Force = 0.5200074E-01[ 0.348E-01, 0.692E-01]  d Energy = 0.5200208E-01-0.134E-05
 d Force = 0.1678249E-01[-0.207E-01, 0.542E-01]  d Ewald  = 0.1678096E-01 0.153E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.448049  see above
  kinetic energy EKIN   =         9.309336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.24 K)
  nose potential ES     =        -9.217815
  nose kinetic   EPS    =         0.016199
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340329 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5847
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        805.66        794.88

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9977: real time    6.4051


--------------------------------------- Iteration   1750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1237
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5646: real time    1.5651
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7397: real time    1.7837

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5142989E-01  (-0.1147012E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600149 magnetization 

  free energy =  -0.461499478745E+03  energy without entropy=  -0.461240158498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1077: real time    0.1287
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0335: real time    1.0339
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0630
    MIXING:  cpu time    0.0045: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.2335: real time    1.2646

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7961432E-05  (-0.7936178E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0599929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.461499486706E+03  energy without entropy=  -0.461240169009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1355
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0040: real time    1.0043
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1129: real time    1.1658

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8383358E-07  (-0.1251315E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0599929 magnetization 

  free energy =  -0.461499486790E+03  energy without entropy=  -0.461240166766E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0609
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.13681  -630.31952  -622.48938    -0.93621    -0.81861     1.65670
  Hartree     5.54125     4.37917     5.67484    -0.52794    -0.23734     0.08629
  E(xc)    -439.52155  -439.58626  -439.37527    -0.00367     0.00227     0.02052
  Local      20.64083    23.23206    22.01962     1.33160     0.98197     0.46136
  n-local   376.58459   376.58459   376.58459     0.00000     0.00000     0.00000
  augment    17.13900    17.13900    17.13900     0.00000     0.00000     0.00000
  Kinetic   621.62123   625.29643   616.95509     0.19825     0.30509    -0.34222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.95705     8.81398     8.59700     0.06204     0.23338     1.88264
  in kB       2.18451     2.76759     2.69945     0.01948     0.07328     0.59115
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.51 kB
  Total+kin.     4.236       4.674       4.634      -0.130      -0.219       0.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49948679 eV

  energy  without entropy=     -461.24016677  energy(sigma->0) =     -461.36982678
 
 d Force = 0.5142405E-01[ 0.339E-01, 0.689E-01]  d Energy = 0.5143788E-01-0.138E-04
 d Force = 0.1628327E-01[-0.219E-01, 0.545E-01]  d Ewald  = 0.1628206E-01 0.121E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.499487  see above
  kinetic energy EKIN   =         9.449383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.59 K)
  nose potential ES     =        -9.309965
  nose kinetic   EPS    =         0.018815
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341255 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3749: real time    0.5891
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        805.98        796.56

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0655: real time    6.5228


--------------------------------------- Iteration   1751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1252
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5645: real time    1.5649
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7399: real time    1.7859

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4978012E-01  (-0.1108279E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0597514 magnetization 

  free energy =  -0.461549266826E+03  energy without entropy=  -0.461289659461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1140
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0696: real time    1.0700
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7952639E-05  (-0.7890034E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0597289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5486
  0.5486

  free energy =  -0.461549274779E+03  energy without entropy=  -0.461289663566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1162
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9398: real time    0.9403
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0679: real time    1.0848

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4516551E-07  (-0.1632859E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0597289 magnetization 

  free energy =  -0.461549274824E+03  energy without entropy=  -0.461289666365E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0690
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3336: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2259: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.15845  -630.36675  -622.43393    -1.04078    -0.85184     1.62167
  Hartree     5.56371     4.33026     5.74287    -0.50873    -0.24669     0.04606
  E(xc)    -439.50612  -439.58336  -439.36445    -0.00199     0.00446     0.02039
  Local      20.65405    23.35105    21.89263     1.29641     1.05851     0.54269
  n-local   376.52844   376.52844   376.52844     0.00000     0.00000     0.00000
  augment    17.13683    17.13683    17.13683     0.00000     0.00000     0.00000
  Kinetic   621.48200   625.38444   616.87845     0.14122     0.26391    -0.33378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.78896     8.86941     8.46935    -0.11386     0.22835     1.89702
  in kB       2.13173     2.78499     2.65937    -0.03575     0.07170     0.59566
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.52 kB
  Total+kin.     4.223       4.710       4.625      -0.185      -0.227       0.431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54927482 eV

  energy  without entropy=     -461.28966637  energy(sigma->0) =     -461.41947059
 
 d Force = 0.4980636E-01[ 0.320E-01, 0.676E-01]  d Energy = 0.4978803E-01 0.183E-04
 d Force = 0.1343451E-01[-0.256E-01, 0.524E-01]  d Ewald  = 0.1343330E-01 0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.549275  see above
  kinetic energy EKIN   =         9.594150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.09 K)
  nose potential ES     =        -9.407209
  nose kinetic   EPS    =         0.020156
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342178 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3744: real time    0.5791
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        805.78        797.11

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0511: real time    6.4526


--------------------------------------- Iteration   1752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1279
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5541: real time    1.5549
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7295: real time    1.7783

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4712345E-01  (-0.1197004E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0595106 magnetization 

  free energy =  -0.461596398228E+03  energy without entropy=  -0.461336604184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1257
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0490: real time    1.0492
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.2677

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1217878E-04  (-0.1217570E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0594808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975

  free energy =  -0.461596410406E+03  energy without entropy=  -0.461336617649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9515: real time    0.9517
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0800: real time    1.0991

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1497910E-06  (-0.1951943E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0594808 magnetization 

  free energy =  -0.461596410556E+03  energy without entropy=  -0.461336616386E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.18460  -630.40617  -622.37655    -1.13383    -0.87808     1.58559
  Hartree     5.58831     4.27936     5.81308    -0.48411    -0.25412     0.00706
  E(xc)    -439.49041  -439.57980  -439.35592    -0.00051     0.00646     0.02022
  Local      20.66505    23.47261    21.75479     1.24190     1.12290     0.61718
  n-local   376.47065   376.47065   376.47065     0.00000     0.00000     0.00000
  augment    17.13481    17.13481    17.13481     0.00000     0.00000     0.00000
  Kinetic   621.34884   625.46460   616.81078     0.08286     0.22296    -0.32566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.62115     8.92457     8.34014    -0.29368     0.22012     1.90439
  in kB       2.07904     2.80231     2.61880    -0.09222     0.06912     0.59798
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.52 kB
  Total+kin.     4.211       4.747       4.616      -0.241      -0.235       0.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59641056 eV

  energy  without entropy=     -461.33661639  energy(sigma->0) =     -461.46651347
 
 d Force = 0.4711927E-01[ 0.289E-01, 0.653E-01]  d Energy = 0.4713573E-01-0.165E-04
 d Force = 0.8179905E-02[-0.316E-01, 0.480E-01]  d Ewald  = 0.8178545E-02 0.136E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.596411  see above
  kinetic energy EKIN   =         9.739199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.59 K)
  nose potential ES     =        -9.505973
  nose kinetic   EPS    =         0.020049
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343135 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5959
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        806.25        796.84

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0448: real time    6.4781


--------------------------------------- Iteration   1753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1201
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5799: real time    1.5802
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7564: real time    1.7960

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4329362E-01  (-0.1265256E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0592896 magnetization 

  free energy =  -0.461639704027E+03  energy without entropy=  -0.461379827061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0300
     EDDAV:  cpu time    1.0582: real time    1.0652
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2819

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1391758E-04  (-0.1387714E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0592642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6002
  0.6002

  free energy =  -0.461639717944E+03  energy without entropy=  -0.461379837900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1070: real time    0.1247
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0198: real time    1.0201
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1550: real time    1.1755

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1598601E-06  (-0.2348451E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0592642 magnetization 

  free energy =  -0.461639718104E+03  energy without entropy=  -0.461379839959E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.21428  -630.43691  -622.31667    -1.21485    -0.89699     1.54886
  Hartree     5.61321     4.22651     5.88870    -0.45420    -0.25951    -0.03030
  E(xc)    -439.47482  -439.57494  -439.34947     0.00076     0.00830     0.01995
  Local      20.67445    23.59568    21.60211     1.16823     1.17457     0.68412
  n-local   376.42510   376.42510   376.42510     0.00000     0.00000     0.00000
  augment    17.13306    17.13306    17.13306     0.00000     0.00000     0.00000
  Kinetic   621.22440   625.53576   616.75350     0.02373     0.18240    -0.31759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.46962     8.99276     8.22483    -0.47632     0.20878     1.90504
  in kB       2.03146     2.82372     2.58259    -0.14956     0.06556     0.59818
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.53 kB
  Total+kin.     4.203       4.789       4.610      -0.296      -0.242       0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63971810 eV

  energy  without entropy=     -461.37983996  energy(sigma->0) =     -461.50977903
 
 d Force = 0.4333767E-01[ 0.248E-01, 0.619E-01]  d Energy = 0.4330755E-01 0.301E-04
 d Force = 0.5404722E-03[-0.400E-01, 0.411E-01]  d Ewald  = 0.5390920E-03 0.138E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.639718  see above
  kinetic energy EKIN   =         9.879854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.96 K)
  nose potential ES     =        -9.602678
  nose kinetic   EPS    =         0.018526
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344016 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6229
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        806.41        796.56

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1525: real time    6.6036


--------------------------------------- Iteration   1754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1282
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5574: real time    1.5579
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7341: real time    1.7823

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3851448E-01  (-0.1124465E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0591064 magnetization 

  free energy =  -0.461678232424E+03  energy without entropy=  -0.461418361586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1212
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0483: real time    1.0487
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2410: real time    1.2639

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9554687E-05  (-0.9523453E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0590776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.461678241979E+03  energy without entropy=  -0.461418373943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1245: real time    0.1553
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9957: real time    0.9959
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1486: real time    1.1808

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1163498E-06  (-0.1781618E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0590776 magnetization 

  free energy =  -0.461678242095E+03  energy without entropy=  -0.461418371846E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0596
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.24646  -630.45820  -622.25382    -1.28343    -0.90826     1.51189
  Hartree     5.64153     4.17329     5.96599    -0.41928    -0.26284    -0.06569
  E(xc)    -439.46006  -439.56883  -439.34461     0.00183     0.00998     0.01950
  Local      20.67801    23.71750    21.43795     1.07599     1.21326     0.74302
  n-local   376.38292   376.38292   376.38292     0.00000     0.00000     0.00000
  augment    17.13156    17.13156    17.13156     0.00000     0.00000     0.00000
  Kinetic   621.10973   625.59785   616.70803    -0.03594     0.14234    -0.30897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.32574     9.06459     8.11654    -0.66083     0.19448     1.89974
  in kB       1.98628     2.84628     2.54859    -0.20750     0.06107     0.59652
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.54 kB
  Total+kin.     4.195       4.832       4.605      -0.351      -0.248       0.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67824210 eV

  energy  without entropy=     -461.41837185  energy(sigma->0) =     -461.54830697
 
 d Force = 0.3852554E-01[ 0.197E-01, 0.573E-01]  d Energy = 0.3852399E-01 0.155E-05
 d Force =-0.9391293E-02[-0.507E-01, 0.319E-01]  d Ewald  =-0.9392796E-02 0.150E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2226


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.678242  see above
  kinetic energy EKIN   =        10.011416
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.05 K)
  nose potential ES     =        -9.693856
  nose kinetic   EPS    =         0.015816
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344866 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6039
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        806.41        796.60

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1688: real time    6.6815


--------------------------------------- Iteration   1755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1393
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5641: real time    1.5646
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7404: real time    1.7993

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3269161E-01  (-0.1040560E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0589560 magnetization 

  free energy =  -0.461710933592E+03  energy without entropy=  -0.461451151809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1443: real time    0.1683
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0604: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2976: real time    1.3239

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8692280E-05  (-0.8672157E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0589297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6692
  0.6692

  free energy =  -0.461710942284E+03  energy without entropy=  -0.461451159944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1223: real time    0.1973
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9757: real time    0.9759
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1262: real time    1.2014

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8544885E-07  (-0.1675617E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0589297 magnetization 

  free energy =  -0.461710942370E+03  energy without entropy=  -0.461451160558E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.28003  -630.46934  -622.18763    -1.33926    -0.91170     1.47515
  Hartree     5.67080     4.11936     6.04883    -0.37961    -0.26398    -0.09888
  E(xc)    -439.44701  -439.56200  -439.34070     0.00273     0.01147     0.01881
  Local      20.67704    23.83752    21.25785     0.96572     1.23855     0.79354
  n-local   376.34612   376.34612   376.34612     0.00000     0.00000     0.00000
  augment    17.13037    17.13037    17.13037     0.00000     0.00000     0.00000
  Kinetic   621.00738   625.64963   616.67556    -0.09532     0.10297    -0.29948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.19318     9.14017     8.01890    -0.84573     0.17732     1.88913
  in kB       1.94466     2.87001     2.51793    -0.26556     0.05568     0.59319
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.55 kB
  Total+kin.     4.188       4.874       4.600      -0.404      -0.254       0.465


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71094237 eV

  energy  without entropy=     -461.45116056  energy(sigma->0) =     -461.58105146
 
 d Force = 0.3270768E-01[ 0.136E-01, 0.518E-01]  d Energy = 0.3270027E-01 0.741E-05
 d Force =-0.2146003E-01[-0.634E-01, 0.205E-01]  d Ewald  =-0.2146245E-01 0.242E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.710942  see above
  kinetic energy EKIN   =        10.129271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.71 K)
  nose potential ES     =        -9.776259
  nose kinetic   EPS    =         0.012310
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345621 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.6129
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        806.48        795.98

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1899: real time    7.1746


--------------------------------------- Iteration   1756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5209: real time    1.5214
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6966: real time    1.7374

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2600307E-01  (-0.9775549E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0588458 magnetization 

  free energy =  -0.461736945354E+03  energy without entropy=  -0.461477318099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1393: real time    0.1577
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0857: real time    1.0860
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3182: real time    1.3388

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6427392E-05  (-0.6404791E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0588228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6070
  0.6070

  free energy =  -0.461736951781E+03  energy without entropy=  -0.461477323484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8981: real time    0.8985
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0237: real time    1.0418

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3364448E-07  (-0.1317936E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0588228 magnetization 

  free energy =  -0.461736951815E+03  energy without entropy=  -0.461477322958E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.31389  -630.46978  -622.11788    -1.38217    -0.90720     1.43915
  Hartree     5.70479     4.06650     6.13252    -0.33550    -0.26305    -0.12946
  E(xc)    -439.43639  -439.55524  -439.33728     0.00349     0.01274     0.01787
  Local      20.66677    23.95274    21.06653     0.83842     1.25056     0.83516
  n-local   376.31793   376.31793   376.31793     0.00000     0.00000     0.00000
  augment    17.12949    17.12949    17.12949     0.00000     0.00000     0.00000
  Kinetic   620.91824   625.69133   616.65698    -0.15409     0.06440    -0.28852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.07545     9.22149     7.93679    -1.02985     0.15745     1.87420
  in kB       1.90769     2.89554     2.49215    -0.32337     0.04944     0.58850
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.56 kB
  Total+kin.     4.181       4.917       4.596      -0.457      -0.259       0.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73695182 eV

  energy  without entropy=     -461.47732296  energy(sigma->0) =     -461.60713739
 
 d Force = 0.2599144E-01[ 0.665E-02, 0.453E-01]  d Energy = 0.2600945E-01-0.180E-04
 d Force =-0.3544929E-01[-0.780E-01, 0.712E-02]  d Ewald  =-0.3545188E-01 0.259E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.736952  see above
  kinetic energy EKIN   =        10.229139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.81 K)
  nose potential ES     =        -9.846981
  nose kinetic   EPS    =         0.008509
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346286 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5830
    FEWALD:  cpu time    0.0243: real time    0.0258

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        806.09        795.62

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0266: real time    6.4268


--------------------------------------- Iteration   1757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1234
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5671: real time    1.5675
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7426: real time    1.7857

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1855157E-01  (-0.9819238E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0587784 magnetization 

  free energy =  -0.461755503347E+03  energy without entropy=  -0.461496076952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0615: real time    1.0619
       DOS:  cpu time    0.0026: real time    0.0040
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8106360E-05  (-0.8089176E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0587578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714

  free energy =  -0.461755511453E+03  energy without entropy=  -0.461496082327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1085
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.9409: real time    0.9413
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0658: real time    1.0795

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5875108E-07  (-0.1545670E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0587578 magnetization 

  free energy =  -0.461755511512E+03  energy without entropy=  -0.461496083363E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.34688  -630.45911  -622.04449    -1.41209    -0.89479     1.40440
  Hartree     5.74011     4.01486     6.22118    -0.28719    -0.26000    -0.15728
  E(xc)    -439.42860  -439.54918  -439.33415     0.00410     0.01371     0.01676
  Local      20.64959    24.06208    20.85984     0.69494     1.24922     0.86787
  n-local   376.29995   376.29995   376.29995     0.00000     0.00000     0.00000
  augment    17.12893    17.12893    17.12893     0.00000     0.00000     0.00000
  Kinetic   620.84407   625.72236   616.65300    -0.21144     0.02680    -0.27580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.97568     9.30840     7.87277    -1.21167     0.13494     1.85594
  in kB       1.87636     2.92283     2.47205    -0.38046     0.04237     0.58276
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.58 kB
  Total+kin.     4.174       4.958       4.593      -0.507      -0.262       0.475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75551151 eV

  energy  without entropy=     -461.49608336  energy(sigma->0) =     -461.62579744
 
 d Force = 0.1855215E-01[-0.100E-02, 0.381E-01]  d Energy = 0.1855970E-01-0.754E-05
 d Force =-0.5106280E-01[-0.941E-01,-0.800E-02]  d Ewald  =-0.5106578E-01 0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2239


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.755512  see above
  kinetic energy EKIN   =        10.307322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.24 K)
  nose potential ES     =        -9.903558
  nose kinetic   EPS    =         0.004949
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346799 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6070
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        806.72        795.74

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0551: real time    6.4887


--------------------------------------- Iteration   1758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0285
     EDDAV:  cpu time    1.5590: real time    1.5593
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7354: real time    1.7771

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1052068E-01  (-0.9233810E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0587521 magnetization 

  free energy =  -0.461766032135E+03  energy without entropy=  -0.461506834854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0621: real time    1.0625
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2531: real time    1.2772

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7140430E-05  (-0.7108768E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0587316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  0.6297

  free energy =  -0.461766039275E+03  energy without entropy=  -0.461506838205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0408: real time    1.0411
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1663: real time    1.1827

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6245546E-07  (-0.1485880E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0587316 magnetization 

  free energy =  -0.461766039338E+03  energy without entropy=  -0.461506839730E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0050: real time    0.0051
    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    32.08851    32.08851    32.08851
  Ewald    -627.37791  -630.43712  -621.96752    -1.42909    -0.87458     1.37144
  Hartree     5.78051     3.96564     6.31024    -0.23504    -0.25481    -0.18215
  E(xc)    -439.42361  -439.54428  -439.33160     0.00456     0.01436     0.01556
  Local      20.62067    24.16332    20.64288     0.53667     1.23476     0.89157
  n-local   376.29427   376.29427   376.29427     0.00000     0.00000     0.00000
  augment    17.12872    17.12872    17.12872     0.00000     0.00000     0.00000
  Kinetic   620.78561   625.74295   616.66409    -0.26711    -0.00982    -0.26076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.89676     9.40200     7.82958    -1.39002     0.10991     1.83565
  in kB       1.85158     2.95222     2.45848    -0.43647     0.03451     0.57639
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.59 kB
  Total+kin.     4.168       4.999       4.592      -0.555      -0.264       0.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76603934 eV

  energy  without entropy=     -461.50683973  energy(sigma->0) =     -461.63643953
 
 d Force = 0.1051109E-01[-0.919E-02, 0.302E-01]  d Energy = 0.1052783E-01-0.167E-04
 d Force =-0.6793687E-01[-0.111E+00,-0.245E-01]  d Ewald  =-0.6793969E-01 0.282E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.766039  see above
  kinetic energy EKIN   =        10.360814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.91 K)
  nose potential ES     =        -9.944063
  nose kinetic   EPS    =         0.002125
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347163 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5869
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        806.72        795.08

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.2593: real time    6.6773


--------------------------------------- Iteration   1759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1268
    SETDIJ:  cpu time    0.0263: real time    0.0273
     EDDAV:  cpu time    1.5139: real time    1.5142
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6902: real time    1.7372

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1980518E-02  (-0.8484564E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0587618 magnetization 

  free energy =  -0.461768019793E+03  energy without entropy=  -0.461509058834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2705

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5574279E-05  (-0.5544193E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0587486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044

  free energy =  -0.461768025368E+03  energy without entropy=  -0.461509062409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1099
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8865: real time    0.8867
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0101: real time    1.0256

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3310106E-07  (-0.1074841E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0587486 magnetization 

  free energy =  -0.461768025401E+03  energy without entropy=  -0.461509062627E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.40591  -630.40376  -621.88719    -1.43340    -0.84681     1.34083
  Hartree     5.82292     3.91893     6.40326    -0.17965    -0.24763    -0.20382
  E(xc)    -439.42117  -439.54106  -439.33036     0.00480     0.01472     0.01434
  Local      20.58214    24.25571    20.41267     0.36530     1.20762     0.90625
  n-local   376.30116   376.30116   376.30116     0.00000     0.00000     0.00000
  augment    17.12888    17.12888    17.12888     0.00000     0.00000     0.00000
  Kinetic   620.74434   625.75270   616.69031    -0.32036    -0.04519    -0.24330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.84086     9.50106     7.80724    -1.56331     0.08270     1.81430
  in kB       1.83403     2.98333     2.45147    -0.49088     0.02597     0.56969
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.60 kB
  Total+kin.     4.163       5.037       4.591      -0.601      -0.264       0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76802540 eV

  energy  without entropy=     -461.50906263  energy(sigma->0) =     -461.63854401
 
 d Force = 0.1989792E-02[-0.179E-01, 0.218E-01]  d Energy = 0.1986063E-02 0.373E-05
 d Force =-0.8567870E-01[-0.129E+00,-0.420E-01]  d Ewald  =-0.8568197E-01 0.327E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.768025  see above
  kinetic energy EKIN   =        10.387450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.73 K)
  nose potential ES     =        -9.967176
  nose kinetic   EPS    =         0.000417
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347334 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5665
    FEWALD:  cpu time    0.0236: real time    0.0243

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        807.27        795.31

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9381: real time    6.3174


--------------------------------------- Iteration   1760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.3017: real time    1.3019
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4774: real time    1.5203

 eigenvalue-minimisations  :   708
 total energy-change (2. order) : 0.6906060E-02  (-0.7743157E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0588279 magnetization 

  free energy =  -0.461761119308E+03  energy without entropy=  -0.461502384609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1037: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0725: real time    1.0728
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2688: real time    1.2835

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3109230E-05  (-0.3058799E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0588175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515

  free energy =  -0.461761122417E+03  energy without entropy=  -0.461502383971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1193
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8386: real time    0.8389
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9699: real time    0.9874

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4197182E-07  (-0.7929985E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0588175 magnetization 

  free energy =  -0.461761122375E+03  energy without entropy=  -0.461502385322E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.42985  -630.35923  -621.80390    -1.42535    -0.81183     1.31313
  Hartree     5.87060     3.87617     6.49529    -0.12149    -0.23852    -0.22192
  E(xc)    -439.42102  -439.54023  -439.33129     0.00486     0.01486     0.01311
  Local      20.53001    24.33693    20.17545     0.18259     1.16834     0.91181
  n-local   376.31668   376.31668   376.31668     0.00000     0.00000     0.00000
  augment    17.12946    17.12946    17.12946     0.00000     0.00000     0.00000
  Kinetic   620.72041   625.75268   616.73112    -0.37108    -0.07916    -0.22308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.80480     9.60096     7.80131    -1.73047     0.05369     1.79306
  in kB       1.82270     3.01470     2.44961    -0.54337     0.01686     0.56302
  external pressure =        2.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.61 kB
  Total+kin.     4.157       5.071       4.589      -0.644      -0.264       0.484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76112237 eV

  energy  without entropy=     -461.50238532  energy(sigma->0) =     -461.63175385
 
 d Force =-0.6898973E-02[-0.268E-01, 0.130E-01]  d Energy =-0.6903026E-02 0.405E-05
 d Force =-0.1038674E+00[-0.148E+00,-0.601E-01]  d Ewald  =-0.1038709E+00 0.345E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.761122  see above
  kinetic energy EKIN   =        10.386006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.69 K)
  nose potential ES     =        -9.972239
  nose kinetic   EPS    =         0.000033
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347323 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6219
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        805.86        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.6966: real time    6.1328


--------------------------------------- Iteration   1761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    1.4790: real time    1.4794
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6545: real time    1.6957

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1592627E-01  (-0.7489889E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0589497 magnetization 

  free energy =  -0.461745196149E+03  energy without entropy=  -0.461486654948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1127
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4838994E-05  (-0.4820466E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0589413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982

  free energy =  -0.461745200988E+03  energy without entropy=  -0.461486661838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1095
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8842: real time    0.8844
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0004: real time    1.0230

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6707523E-09  (-0.9387038E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0589413 magnetization 

  free energy =  -0.461745200989E+03  energy without entropy=  -0.461486659770E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.44880  -630.30392  -621.71820    -1.40540    -0.77010     1.28887
  Hartree     5.92002     3.83729     6.58995    -0.06105    -0.22754    -0.23642
  E(xc)    -439.42303  -439.54257  -439.33511     0.00474     0.01482     0.01185
  Local      20.46735    24.40657    19.92856    -0.00956     1.11750     0.90861
  n-local   376.33649   376.33649   376.33649     0.00000     0.00000     0.00000
  augment    17.13048    17.13048    17.13048     0.00000     0.00000     0.00000
  Kinetic   620.71422   625.74290   616.78633    -0.41864    -0.11153    -0.20013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.78524     9.69575     7.80700    -1.88991     0.02315     1.77278
  in kB       1.81656     3.04446     2.45140    -0.59343     0.00727     0.55665
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.61 kB
  Total+kin.     4.148       5.100       4.584      -0.684      -0.261       0.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.74520099 eV

  energy  without entropy=     -461.48665977  energy(sigma->0) =     -461.61593038
 
 d Force =-0.1590307E-01[-0.358E-01, 0.401E-02]  d Energy =-0.1592139E-01 0.183E-04
 d Force =-0.1220571E+00[-0.166E+00,-0.783E-01]  d Ewald  =-0.1220600E+00 0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2358


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.745201  see above
  kinetic energy EKIN   =        10.356395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.77 K)
  nose potential ES     =        -9.959289
  nose kinetic   EPS    =         0.000979
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347117 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6303
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        805.31        796.17

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9003: real time    6.3752


--------------------------------------- Iteration   1762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1204
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5394: real time    1.5398
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7147: real time    1.7554

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2480895E-01  (-0.7453745E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0591199 magnetization 

  free energy =  -0.461720392042E+03  energy without entropy=  -0.461462001796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1279
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0463: real time    1.0472
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2417: real time    1.2682

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6337361E-05  (-0.6296567E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0591142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554

  free energy =  -0.461720398379E+03  energy without entropy=  -0.461462007758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8783: real time    0.8784
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0120: real time    1.0295

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.4781214E-08  (-0.1247584E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0591142 magnetization 

  free energy =  -0.461720398374E+03  energy without entropy=  -0.461462008721E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.46193  -630.23841  -621.63077    -1.37414    -0.72215     1.26859
  Hartree     5.97486     3.80326     6.68228     0.00116    -0.21488    -0.24719
  E(xc)    -439.42730  -439.54882  -439.34205     0.00444     0.01465     0.01046
  Local      20.39001    24.46306    19.67857    -0.20912     1.05601     0.89683
  n-local   376.36644   376.36644   376.36644     0.00000     0.00000     0.00000
  augment    17.13187    17.13187    17.13187     0.00000     0.00000     0.00000
  Kinetic   620.72557   625.72426   616.85509    -0.46291    -0.14217    -0.17433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.78803     9.79018     7.82993    -2.04057    -0.00855     1.75436
  in kB       1.81744     3.07411     2.45860    -0.64074    -0.00268     0.55087
  external pressure =        2.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.61 kB
  Total+kin.     4.140       5.124       4.579      -0.721      -0.258       0.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72039837 eV

  energy  without entropy=     -461.46200872  energy(sigma->0) =     -461.59120355
 
 d Force =-0.2482259E-01[-0.447E-01,-0.494E-02]  d Energy =-0.2480261E-01-0.200E-04
 d Force =-0.1398066E+00[-0.183E+00,-0.963E-01]  d Ewald  =-0.1398094E+00 0.273E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.720398  see above
  kinetic energy EKIN   =        10.299620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.00 K)
  nose potential ES     =        -9.929056
  nose kinetic   EPS    =         0.003061
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346774 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5712
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        805.20        796.09

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9580: real time    6.3572


--------------------------------------- Iteration   1763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5333: real time    1.5337
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7092: real time    1.7521

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3345912E-01  (-0.7302415E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0593349 magnetization 

  free energy =  -0.461686939256E+03  energy without entropy=  -0.461428642117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0471: real time    1.0473
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2548

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6205532E-05  (-0.6184137E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0593371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.461686945462E+03  energy without entropy=  -0.461428651094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9087: real time    0.9090
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0345: real time    1.0505

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3417836E-07  (-0.1075767E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0593371 magnetization 

  free energy =  -0.461686945496E+03  energy without entropy=  -0.461428648723E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.46851  -630.16348  -621.54241    -1.33228    -0.66860     1.25276
  Hartree     6.03105     3.77401     6.77594     0.06452    -0.20064    -0.25414
  E(xc)    -439.43401  -439.55918  -439.35183     0.00397     0.01434     0.00890
  Local      20.30202    24.50630    19.42308    -0.41383     0.98474     0.87685
  n-local   376.40763   376.40763   376.40763     0.00000     0.00000     0.00000
  augment    17.13366    17.13366    17.13366     0.00000     0.00000     0.00000
  Kinetic   620.75409   625.69694   616.93683    -0.50357    -0.17079    -0.14581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.81445     9.88439     7.87141    -2.18120    -0.04096     1.73856
  in kB       1.82573     3.10369     2.47162    -0.68489    -0.01286     0.54591
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.62 kB
  Total+kin.     4.133       5.144       4.573      -0.755      -0.253       0.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68694550 eV

  energy  without entropy=     -461.42864872  energy(sigma->0) =     -461.55779711
 
 d Force =-0.3349162E-01[-0.532E-01,-0.137E-01]  d Energy =-0.3345288E-01-0.387E-04
 d Force =-0.1566995E+00[-0.200E+00,-0.113E+00]  d Ewald  =-0.1567016E+00 0.208E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.686945  see above
  kinetic energy EKIN   =        10.217688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.46 K)
  nose potential ES     =        -9.882941
  nose kinetic   EPS    =         0.005910
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346289 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5721
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        804.06        796.09

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9754: real time    6.3501


--------------------------------------- Iteration   1764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1224
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5396: real time    1.5400
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7158: real time    1.7577

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4165334E-01  (-0.7107217E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0596035 magnetization 

  free energy =  -0.461645292117E+03  energy without entropy=  -0.461387025100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0847: real time    1.0850
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2767: real time    1.2976

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5611053E-05  (-0.5575375E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0596096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.461645297728E+03  energy without entropy=  -0.461387027699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9084: real time    0.9090
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0222: real time    1.0501

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1753915E-07  (-0.1137869E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0596096 magnetization 

  free energy =  -0.461645297746E+03  energy without entropy=  -0.461387029939E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.46791  -630.08008  -621.45406    -1.28064    -0.61010     1.24188
  Hartree     6.09228     3.75030     6.86545     0.12852    -0.18502    -0.25719
  E(xc)    -439.44327  -439.57324  -439.36378     0.00335     0.01391     0.00719
  Local      20.19971    24.53518    19.16948    -0.62147     0.90479     0.84892
  n-local   376.45744   376.45744   376.45744     0.00000     0.00000     0.00000
  augment    17.13583    17.13583    17.13583     0.00000     0.00000     0.00000
  Kinetic   620.79870   625.66228   617.03016    -0.54075    -0.19725    -0.11452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.86128     9.97622     7.92903    -2.31098    -0.07367     1.72628
  in kB       1.84044     3.13253     2.48971    -0.72565    -0.02313     0.54205
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.62 kB
  Total+kin.     4.126       5.160       4.567      -0.785      -0.247       0.494


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64529775 eV

  energy  without entropy=     -461.38702994  energy(sigma->0) =     -461.51616384
 
 d Force =-0.4165023E-01[-0.612E-01,-0.221E-01]  d Energy =-0.4164775E-01-0.248E-05
 d Force =-0.1723574E+00[-0.215E+00,-0.130E+00]  d Ewald  =-0.1723585E+00 0.108E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.645298  see above
  kinetic energy EKIN   =        10.113593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.22 K)
  nose potential ES     =        -9.822963
  nose kinetic   EPS    =         0.009044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345624 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5900
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.89 KBytes
  max/ min on nodes  :        803.79        796.68

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9977: real time    6.4268


--------------------------------------- Iteration   1765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    1.4612: real time    1.4614
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6369: real time    1.6799

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.4915902E-01  (-0.7164575E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0599117 magnetization 

  free energy =  -0.461596138705E+03  energy without entropy=  -0.461337830561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1175
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0593: real time    1.0596
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5123075E-05  (-0.5120438E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0599186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.461596143828E+03  energy without entropy=  -0.461337837251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1765(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8419: real time    0.8421
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9663: real time    0.9811

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2543811E-07  (-0.9385268E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0599186 magnetization 

  free energy =  -0.461596143853E+03  energy without entropy=  -0.461337835629E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0625
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45964  -629.98927  -621.36670    -1.22010    -0.54735     1.23634
  Hartree     6.15432     3.73215     6.95428     0.19273    -0.16815    -0.25636
  E(xc)    -439.45498  -439.58992  -439.37710     0.00260     0.01337     0.00542
  Local      20.08766    24.54972    18.91578    -0.83000     0.81718     0.81345
  n-local   376.51990   376.51990   376.51990     0.00000     0.00000     0.00000
  augment    17.13830    17.13830    17.13830     0.00000     0.00000     0.00000
  Kinetic   620.85824   625.62036   617.13428    -0.57425    -0.22130    -0.08069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.93231    10.06976     8.00725    -2.42901    -0.10625     1.71815
  in kB       1.86274     3.16190     2.51427    -0.76271    -0.03336     0.53950
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.62 kB
  Total+kin.     4.121       5.173       4.562      -0.812      -0.240       0.496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59614385 eV

  energy  without entropy=     -461.33783563  energy(sigma->0) =     -461.46698974
 
 d Force =-0.4918814E-01[-0.685E-01,-0.298E-01]  d Energy =-0.4915389E-01-0.342E-04
 d Force =-0.1864461E+00[-0.229E+00,-0.144E+00]  d Ewald  =-0.1864465E+00 0.425E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.596144  see above
  kinetic energy EKIN   =         9.991022
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.42 K)
  nose potential ES     =        -9.751690
  nose kinetic   EPS    =         0.011939
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344874 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5873
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        803.95        796.76

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8269: real time    6.2320


--------------------------------------- Iteration   1766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1208
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5207: real time    1.5210
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6962: real time    1.7368

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.5598621E-01  (-0.7230755E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602492 magnetization 

  free energy =  -0.461540157617E+03  energy without entropy=  -0.461281744210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2668: real time    1.2862

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5761390E-05  (-0.5727508E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  0.6012

  free energy =  -0.461540163379E+03  energy without entropy=  -0.461281746932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8285: real time    0.8287
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9566: real time    0.9741

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3351943E-08  (-0.1088243E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602650 magnetization 

  free energy =  -0.461540163382E+03  energy without entropy=  -0.461281749086E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.44328  -629.89224  -621.28137    -1.15161    -0.48103     1.23650
  Hartree     6.22010     3.72004     7.03781     0.25649    -0.15028    -0.25157
  E(xc)    -439.46870  -439.60785  -439.39099     0.00178     0.01272     0.00368
  Local      19.96318    24.54938    18.66872    -1.03700     0.72314     0.77061
  n-local   376.58693   376.58693   376.58693     0.00000     0.00000     0.00000
  augment    17.14112    17.14112    17.14112     0.00000     0.00000     0.00000
  Kinetic   620.93147   625.57248   617.24737    -0.60438    -0.24277    -0.04442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.01933    10.15838     8.09811    -2.53472    -0.13822     1.71480
  in kB       1.89007     3.18972     2.54280    -0.79590    -0.04340     0.53845
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.62 kB
  Total+kin.     4.118       5.183       4.558      -0.835      -0.232       0.499


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54016338 eV

  energy  without entropy=     -461.28174909  energy(sigma->0) =     -461.41095623
 
 d Force =-0.5600540E-01[-0.751E-01,-0.369E-01]  d Energy =-0.5598047E-01-0.249E-04
 d Force =-0.1987099E+00[-0.240E+00,-0.157E+00]  d Ewald  =-0.1987091E+00-0.721E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.540163  see above
  kinetic energy EKIN   =         9.854177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.16 K)
  nose potential ES     =        -9.672147
  nose kinetic   EPS    =         0.014112
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344022 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5758
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        804.53        796.13

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9000: real time    6.2842


--------------------------------------- Iteration   1767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1250
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5745: real time    1.5748
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7500: real time    1.8363

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6195287E-01  (-0.7530772E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0606259 magnetization 

  free energy =  -0.461478210512E+03  energy without entropy=  -0.461219626084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1849
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0482: real time    1.0486
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2324: real time    1.2868

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7098011E-05  (-0.7098474E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0606442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795

  free energy =  -0.461478217610E+03  energy without entropy=  -0.461219636975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9116: real time    0.9118
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0339: real time    1.0528

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4926142E-07  (-0.1300525E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0606442 magnetization 

  free energy =  -0.461478217659E+03  energy without entropy=  -0.461219633406E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.41855  -629.79027  -621.19915    -1.07617    -0.41185     1.24270
  Hartree     6.28596     3.71365     7.11909     0.31935    -0.13154    -0.24282
  E(xc)    -439.48384  -439.62571  -439.40497     0.00090     0.01195     0.00200
  Local      19.83046    24.53479    18.42694    -1.24042     0.62374     0.72067
  n-local   376.65475   376.65475   376.65475     0.00000     0.00000     0.00000
  augment    17.14423    17.14423    17.14423     0.00000     0.00000     0.00000
  Kinetic   621.01703   625.51887   617.36842    -0.63130    -0.26131    -0.00594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.11855    10.23881     8.19783    -2.62764    -0.16901     1.71661
  in kB       1.92122     3.21498     2.57411    -0.82508    -0.05307     0.53901
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.62 kB
  Total+kin.     4.115       5.188       4.553      -0.855      -0.222       0.503


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47821766 eV

  energy  without entropy=     -461.21963341  energy(sigma->0) =     -461.34892553
 
 d Force =-0.6195390E-01[-0.807E-01,-0.432E-01]  d Energy =-0.6194572E-01-0.818E-05
 d Force =-0.2089366E+00[-0.250E+00,-0.168E+00]  d Ewald  =-0.2089348E+00-0.186E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2358


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.478218  see above
  kinetic energy EKIN   =         9.707644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.61 K)
  nose potential ES     =        -9.587709
  nose kinetic   EPS    =         0.015192
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343091 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.5885
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        804.26        796.37

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0017: real time    6.5120


--------------------------------------- Iteration   1768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1246
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5556: real time    1.5558
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7313: real time    1.7772

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6697946E-01  (-0.7993599E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610308 magnetization 

  free energy =  -0.461411238154E+03  energy without entropy=  -0.461152432831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1503
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0493: real time    1.0496
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2958

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7829154E-05  (-0.7796008E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5941
  0.5941

  free energy =  -0.461411245983E+03  energy without entropy=  -0.461152436834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1351
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9333: real time    0.9336
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0659: real time    1.0956

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.1780154E-07  (-0.1525933E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610462 magnetization 

  free energy =  -0.461411246001E+03  energy without entropy=  -0.461152439549E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.3007
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38521  -629.68465  -621.12111    -0.99480    -0.34048     1.25518
  Hartree     6.35494     3.71342     7.19294     0.38078    -0.11215    -0.23018
  E(xc)    -439.49985  -439.64258  -439.41893    -0.00003     0.01101     0.00038
  Local      19.68683    24.50572    18.19773    -1.43818     0.52029     0.66388
  n-local   376.73099   376.73099   376.73099     0.00000     0.00000     0.00000
  augment    17.14751    17.14751    17.14751     0.00000     0.00000     0.00000
  Kinetic   621.11336   625.46060   617.49540    -0.65544    -0.27675     0.03463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.23708    10.31951     8.31303    -2.70768    -0.19809     1.72388
  in kB       1.95844     3.24032     2.61029    -0.85021    -0.06220     0.54130
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.62 kB
  Total+kin.     4.116       5.193       4.552      -0.872      -0.213       0.507


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41124600 eV

  energy  without entropy=     -461.15243955  energy(sigma->0) =     -461.28184278
 
 d Force =-0.6700654E-01[-0.855E-01,-0.485E-01]  d Energy =-0.6697166E-01-0.349E-04
 d Force =-0.2169975E+00[-0.257E+00,-0.177E+00]  d Ewald  =-0.2169945E+00-0.300E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.411246  see above
  kinetic energy EKIN   =         9.556104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.90 K)
  nose potential ES     =        -9.501991
  nose kinetic   EPS    =         0.014979
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342154 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3769: real time    0.6534
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.87        795.43

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0363: real time    6.6289


--------------------------------------- Iteration   1769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1233
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4754: real time    1.4769
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6496: real time    1.6946

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.7118982E-01  (-0.7942978E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0614501 magnetization 

  free energy =  -0.461340056163E+03  energy without entropy=  -0.461080984540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1140: real time    0.1590
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.0609: real time    1.0613
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2672: real time    1.3149

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4792802E-05  (-0.4787645E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0614736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174

  free energy =  -0.461340060955E+03  energy without entropy=  -0.461080990255E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1254
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    0.9090: real time    0.9094
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0417: real time    1.0647

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2152137E-07  (-0.8755047E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0614736 magnetization 

  free energy =  -0.461340060977E+03  energy without entropy=  -0.461080988137E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.34315  -629.57669  -621.04831    -0.90852    -0.26756     1.27416
  Hartree     6.42271     3.71884     7.26357     0.44053    -0.09229    -0.21366
  E(xc)    -439.51651  -439.65792  -439.43325    -0.00101     0.00990    -0.00123
  Local      19.53737    24.46332    17.97841    -1.62872     0.41391     0.60041
  n-local   376.80779   376.80779   376.80779     0.00000     0.00000     0.00000
  augment    17.15101    17.15101    17.15101     0.00000     0.00000     0.00000
  Kinetic   621.21906   625.39783   617.62756    -0.67700    -0.28881     0.07699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.36680    10.39267     8.43528    -2.77472    -0.22484     1.73667
  in kB       1.99917     3.26329     2.64867    -0.87126    -0.07060     0.54531
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.62 kB
  Total+kin.     4.120       5.196       4.551      -0.885      -0.202       0.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34006098 eV

  energy  without entropy=     -461.08098814  energy(sigma->0) =     -461.21052456
 
 d Force =-0.7120040E-01[-0.895E-01,-0.529E-01]  d Energy =-0.7118502E-01-0.154E-04
 d Force =-0.2228243E+00[-0.262E+00,-0.183E+00]  d Ewald  =-0.2228205E+00-0.378E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.340061  see above
  kinetic energy EKIN   =         9.404121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.18 K)
  nose potential ES     =        -9.418733
  nose kinetic   EPS    =         0.013479
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341194 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.6083
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        803.05        796.13

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9486: real time    6.4268


--------------------------------------- Iteration   1770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0264: real time    0.0272
     EDDAV:  cpu time    1.5609: real time    1.5613
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7367: real time    1.7800

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7448749E-01  (-0.9195082E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619028 magnetization 

  free energy =  -0.461265573465E+03  energy without entropy=  -0.461006208851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1245
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0593: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2558: real time    1.2786

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7214645E-05  (-0.7191853E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.461265580680E+03  energy without entropy=  -0.461006211093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9566: real time    0.9574
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0762: real time    1.1052

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.2472098E-07  (-0.1426908E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619228 magnetization 

  free energy =  -0.461265580705E+03  energy without entropy=  -0.461006214385E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.29230  -629.46768  -620.98177    -0.81837    -0.19366     1.29979
  Hartree     6.49302     3.73008     7.32554     0.49808    -0.07226    -0.19337
  E(xc)    -439.53396  -439.67158  -439.44859    -0.00201     0.00864    -0.00286
  Local      19.37877    24.40782    17.77649    -1.81010     0.30593     0.53044
  n-local   376.88845   376.88845   376.88845     0.00000     0.00000     0.00000
  augment    17.15468    17.15468    17.15468     0.00000     0.00000     0.00000
  Kinetic   621.33279   625.33163   617.76280    -0.69643    -0.29740     0.12108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.50996    10.46191     8.56610    -2.82883    -0.24874     1.75507
  in kB       2.04413     3.28503     2.68975    -0.88825    -0.07810     0.55109
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.63 kB
  Total+kin.     4.129       5.198       4.553      -0.896      -0.191       0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26558070 eV

  energy  without entropy=     -461.00621438  energy(sigma->0) =     -461.13589754
 
 d Force =-0.7450195E-01[-0.924E-01,-0.566E-01]  d Energy =-0.7448027E-01-0.217E-04
 d Force =-0.2264033E+00[-0.265E+00,-0.188E+00]  d Ewald  =-0.2263986E+00-0.473E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2147


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0084

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.265581  see above
  kinetic energy EKIN   =         9.256091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.58 K)
  nose potential ES     =        -9.341684
  nose kinetic   EPS    =         0.010909
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340265 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3773: real time    0.6112
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        803.36        796.02

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0566: real time    6.5146


--------------------------------------- Iteration   1771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1352
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5477: real time    1.5483
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7231: real time    1.7784

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7682812E-01  (-0.9403647E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623620 magnetization 

  free energy =  -0.461188752562E+03  energy without entropy=  -0.460929078299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0696: real time    1.0700
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2781

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5979204E-05  (-0.5992535E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749

  free energy =  -0.461188758541E+03  energy without entropy=  -0.460929088115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8614: real time    0.8617
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9914: real time    1.0046

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4159756E-07  (-0.1022671E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623786 magnetization 

  free energy =  -0.461188758583E+03  energy without entropy=  -0.460929084867E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2145: real time    0.2146
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.23266  -629.35886  -620.92246    -0.72536    -0.11932     1.33220
  Hartree     6.56116     3.74698     7.38289     0.55302    -0.05214    -0.16944
  E(xc)    -439.55242  -439.68359  -439.46578    -0.00297     0.00728    -0.00453
  Local      19.21655    24.34007    17.58925    -1.98084     0.19739     0.45406
  n-local   376.97489   376.97489   376.97489     0.00000     0.00000     0.00000
  augment    17.15842    17.15842    17.15842     0.00000     0.00000     0.00000
  Kinetic   621.45282   625.26203   617.90020    -0.71385    -0.30238     0.16664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.66727    10.52844     8.70591    -2.87000    -0.26918     1.77893
  in kB       2.09352     3.30593     2.73365    -0.90118    -0.08452     0.55858
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.63 kB
  Total+kin.     4.143       5.202       4.558      -0.904      -0.179       0.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18875858 eV

  energy  without entropy=     -460.92908487  energy(sigma->0) =     -461.05892172
 
 d Force =-0.7685362E-01[-0.945E-01,-0.592E-01]  d Energy =-0.7682212E-01-0.315E-04
 d Force =-0.2277825E+00[-0.266E+00,-0.190E+00]  d Ewald  =-0.2277763E+00-0.618E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.188759  see above
  kinetic energy EKIN   =         9.116176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.23 K)
  nose potential ES     =        -9.274499
  nose kinetic   EPS    =         0.007683
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339398 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5788
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        803.71        796.37

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9356: real time    6.3664


--------------------------------------- Iteration   1772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1218
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.5268: real time    1.5272
       DOS:  cpu time    0.0025: real time    0.0125
    CHARGE:  cpu time    0.0585: real time    0.0679
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7018: real time    1.7622

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.7829961E-01  (-0.9614989E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628138 magnetization 

  free energy =  -0.461110458934E+03  energy without entropy=  -0.460850483786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0465
     EDDAV:  cpu time    1.0744: real time    1.0747
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.3014

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5123110E-05  (-0.5105154E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  0.6664

  free energy =  -0.461110464057E+03  energy without entropy=  -0.460850485750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1470
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8451: real time    0.8455
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9544: real time    1.0242

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.9329142E-08  (-0.1016476E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0628327 magnetization 

  free energy =  -0.461110464048E+03  energy without entropy=  -0.460850488031E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3325: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.16429  -629.25137  -620.87128    -0.63045    -0.04502     1.37145
  Hartree     6.63054     3.76939     7.43059     0.60506    -0.03226    -0.14184
  E(xc)    -439.57188  -439.69416  -439.48537    -0.00382     0.00587    -0.00622
  Local      19.04785    24.26085    17.42345    -2.13966     0.08960     0.37114
  n-local   377.06518   377.06518   377.06518     0.00000     0.00000     0.00000
  augment    17.16213    17.16213    17.16213     0.00000     0.00000     0.00000
  Kinetic   621.57772   625.18991   618.03771    -0.72980    -0.30373     0.21356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.83575    10.59043     8.85091    -2.89867    -0.28555     1.80809
  in kB       2.14642     3.32539     2.77918    -0.91018    -0.08966     0.56774
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.65 kB
  Total+kin.     4.163       5.206       4.567      -0.910      -0.166       0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11046405 eV

  energy  without entropy=     -460.85048803  energy(sigma->0) =     -460.98047604
 
 d Force =-0.7834489E-01[-0.958E-01,-0.609E-01]  d Energy =-0.7829453E-01-0.504E-04
 d Force =-0.2270463E+00[-0.264E+00,-0.190E+00]  d Ewald  =-0.2270395E+00-0.677E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.110464  see above
  kinetic energy EKIN   =         8.988100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.26 K)
  nose potential ES     =        -9.220631
  nose kinetic   EPS    =         0.004366
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338628 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5806
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        803.09        796.17

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8925: real time    6.4040


--------------------------------------- Iteration   1773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1216
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4756: real time    1.4759
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6511: real time    1.6930

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.7903860E-01  (-0.9727011E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632678 magnetization 

  free energy =  -0.461031425457E+03  energy without entropy=  -0.460771163893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1468
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    1.0598: real time    1.0682
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.3112

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4299767E-05  (-0.4283429E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.461031429757E+03  energy without entropy=  -0.460771172559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1146
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8299: real time    0.8303
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9556: real time    0.9735

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.7099970E-08  (-0.8376514E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0632896 magnetization 

  free energy =  -0.461031429764E+03  energy without entropy=  -0.460771168793E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2963
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.08727  -629.14630  -620.82905    -0.53459     0.02882     1.41758
  Hartree     6.69701     3.79684     7.47256     0.65398    -0.01273    -0.11068
  E(xc)    -439.59189  -439.70361  -439.50746    -0.00452     0.00446    -0.00789
  Local      18.87745    24.17150    17.27608    -2.28551    -0.01642     0.28167
  n-local   377.15245   377.15245   377.15245     0.00000     0.00000     0.00000
  augment    17.16587    17.16587    17.16587     0.00000     0.00000     0.00000
  Kinetic   621.70617   625.11513   618.17501    -0.74440    -0.30140     0.26159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.00829    10.64040     8.99397    -2.91504    -0.29727     1.84227
  in kB       2.20060     3.34108     2.82410    -0.91532    -0.09334     0.57847
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.66 kB
  Total+kin.     4.188       5.210       4.577      -0.913      -0.153       0.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03142976 eV

  energy  without entropy=     -460.77116879  energy(sigma->0) =     -460.90129928
 
 d Force =-0.7903834E-01[-0.962E-01,-0.618E-01]  d Energy =-0.7903428E-01-0.405E-05
 d Force =-0.2243289E+00[-0.261E+00,-0.188E+00]  d Ewald  =-0.2243216E+00-0.734E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2224


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0192

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.031430  see above
  kinetic energy EKIN   =         8.875144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.75 K)
  nose potential ES     =        -9.183240
  nose kinetic   EPS    =         0.001615
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337911 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5760
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        802.23        796.29

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8535: real time    6.3013


--------------------------------------- Iteration   1774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1277
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.4830: real time    1.4835
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6595: real time    1.7084

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.7896067E-01  (-0.1016482E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637248 magnetization 

  free energy =  -0.460952469090E+03  energy without entropy=  -0.460691960255E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1670: real time    0.2083
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0492: real time    1.0498
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3086: real time    1.3535

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4599989E-05  (-0.4577147E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156

  free energy =  -0.460952473690E+03  energy without entropy=  -0.460691960208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1046
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8414: real time    0.8437
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9604: real time    0.9758

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1319268E-07  (-0.9235800E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637422 magnetization 

  free energy =  -0.460952473677E+03  energy without entropy=  -0.460691963561E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2260: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.00170  -629.04460  -620.79653    -0.43865     0.10187     1.47060
  Hartree     6.76376     3.82936     7.50460     0.69964     0.00633    -0.07615
  E(xc)    -439.61165  -439.71251  -439.53140    -0.00502     0.00306    -0.00953
  Local      18.70254    24.07274    17.15256    -2.41752    -0.11971     0.18571
  n-local   377.23533   377.23533   377.23533     0.00000     0.00000     0.00000
  augment    17.16955    17.16955    17.16955     0.00000     0.00000     0.00000
  Kinetic   621.83707   625.03820   618.31062    -0.75813    -0.29545     0.31067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.18340    10.67659     9.13325    -2.91968    -0.30390     1.88130
  in kB       2.25559     3.35244     2.86783    -0.91678    -0.09543     0.59073
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.67 kB
  Total+kin.     4.218       5.213       4.589      -0.913      -0.139       0.545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95247368 eV

  energy  without entropy=     -460.69196356  energy(sigma->0) =     -460.82221862
 
 d Force =-0.7896007E-01[-0.960E-01,-0.620E-01]  d Energy =-0.7895609E-01-0.398E-05
 d Force =-0.2197896E+00[-0.256E+00,-0.183E+00]  d Ewald  =-0.2197817E+00-0.795E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.952474  see above
  kinetic energy EKIN   =         8.780163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.80 K)
  nose potential ES     =        -9.165116
  nose kinetic   EPS    =         0.000112
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337314 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5667
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        802.30        796.68

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9120: real time    6.3228


--------------------------------------- Iteration   1775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5165: real time    1.5167
       DOS:  cpu time    0.0025: real time    0.0048
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.6924: real time    1.7340

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.7821815E-01  (-0.1060802E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0641705 magnetization 

  free energy =  -0.460874255542E+03  energy without entropy=  -0.460613543111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0285
     EDDAV:  cpu time    1.0377: real time    1.0383
       DOS:  cpu time    0.0024: real time    0.0154
    CHARGE:  cpu time    0.0581: real time    0.0735
    MIXING:  cpu time    0.0048: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    1.2123: real time    1.2803

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5278222E-05  (-0.5272095E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0641868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435

  free energy =  -0.460874260820E+03  energy without entropy=  -0.460613551363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1070
    SETDIJ:  cpu time    0.0261: real time    0.0279
     EDDAV:  cpu time    0.8735: real time    0.8743
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9862: real time    1.0083

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1340231E-07  (-0.9679713E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0641868 magnetization 

  free energy =  -0.460874260834E+03  energy without entropy=  -0.460613548225E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3353: real time    0.3386
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.90771  -628.94715  -620.77437    -0.34346     0.17381     1.53045
  Hartree     6.82696     3.86658     7.53031     0.74177     0.02467    -0.03826
  E(xc)    -439.63032  -439.72153  -439.55607    -0.00533     0.00167    -0.01113
  Local      18.52756    23.96576    17.04982    -2.53483    -0.21919     0.08306
  n-local   377.32238   377.32238   377.32238     0.00000     0.00000     0.00000
  augment    17.17315    17.17315    17.17315     0.00000     0.00000     0.00000
  Kinetic   621.96892   624.95918   618.44436    -0.77108    -0.28590     0.36058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36945    10.70687     9.27808    -2.91294    -0.30494     1.92470
  in kB       2.31401     3.36195     2.91331    -0.91466    -0.09575     0.60436
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.69 kB
  Total+kin.     4.255       5.219       4.605      -0.912      -0.124       0.554


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87426083 eV

  energy  without entropy=     -460.61354823  energy(sigma->0) =     -460.74390453
 
 d Force =-0.7819803E-01[-0.950E-01,-0.614E-01]  d Energy =-0.7821284E-01 0.148E-04
 d Force =-0.2136187E+00[-0.249E+00,-0.178E+00]  d Ewald  =-0.2136101E+00-0.862E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.874261  see above
  kinetic energy EKIN   =         8.705545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.48 K)
  nose potential ES     =        -9.168602
  nose kinetic   EPS    =         0.000485
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336833 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3774: real time    0.9353
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        802.27        796.60

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    5.8719: real time    7.2851


--------------------------------------- Iteration   1776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1237
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5177: real time    1.5180
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0613
    MIXING:  cpu time    0.0043: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time    1.6935: real time    1.7600

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.7682660E-01  (-0.1086877E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0646043 magnetization 

  free energy =  -0.460797434219E+03  energy without entropy=  -0.460536581415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1227
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0589: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    1.2322: real time    1.2783

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5261011E-05  (-0.5250957E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0646168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.460797439480E+03  energy without entropy=  -0.460536583672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1363
    SETDIJ:  cpu time    0.0261: real time    0.0318
     EDDAV:  cpu time    0.8532: real time    0.8535
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9618: real time    1.0151

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2017396E-07  (-0.9727237E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0646168 magnetization 

  free energy =  -0.460797439500E+03  energy without entropy=  -0.460536586239E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3358
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.80543  -628.85468  -620.76312    -0.24981     0.24441     1.59709
  Hartree     6.88991     3.90846     7.54532     0.78025     0.04209     0.00290
  E(xc)    -439.64747  -439.73131  -439.58011    -0.00543     0.00026    -0.01270
  Local      18.34969    23.85124    16.97296    -2.63693    -0.31387    -0.02636
  n-local   377.40643   377.40643   377.40643     0.00000     0.00000     0.00000
  augment    17.17660    17.17660    17.17660     0.00000     0.00000     0.00000
  Kinetic   622.10013   624.87871   618.57511    -0.78363    -0.27288     0.41117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.55836    10.72396     9.42169    -2.89555    -0.29999     1.97209
  in kB       2.37332     3.36732     2.95841    -0.90920    -0.09420     0.61924
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.72 kB
  Total+kin.     4.299       5.225       4.625      -0.908      -0.108       0.564


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79743950 eV

  energy  without entropy=     -460.53658624  energy(sigma->0) =     -460.66701287
 
 d Force =-0.7683357E-01[-0.936E-01,-0.601E-01]  d Energy =-0.7682133E-01-0.122E-04
 d Force =-0.2060068E+00[-0.242E+00,-0.170E+00]  d Ewald  =-0.2059980E+00-0.872E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2140


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.797440  see above
  kinetic energy EKIN   =         8.653215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.85 K)
  nose potential ES     =        -9.195542
  nose kinetic   EPS    =         0.003239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336528 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5791
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        803.20        796.68

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8873: real time    6.3729


--------------------------------------- Iteration   1777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1249
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5680: real time    1.5683
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7441: real time    1.7884

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.7496508E-01  (-0.1140930E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0650227 magnetization 

  free energy =  -0.460722474399E+03  energy without entropy=  -0.460461546223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6076714E-05  (-0.6069220E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0650351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  0.6918

  free energy =  -0.460722480475E+03  energy without entropy=  -0.460461557481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9049: real time    0.9050
       DOS:  cpu time    0.0022: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.0341: real time    1.0553

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4406002E-07  (-0.1157927E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0650351 magnetization 

  free energy =  -0.460722480519E+03  energy without entropy=  -0.460461553390E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.69503  -628.76784  -620.76322    -0.15840     0.31345     1.67041
  Hartree     6.94846     3.95434     7.55404     0.81501     0.05842     0.04736
  E(xc)    -439.66329  -439.74214  -439.60232    -0.00532    -0.00118    -0.01427
  Local      18.17386    23.73047    16.91763    -2.72351    -0.40292    -0.14276
  n-local   377.49056   377.49056   377.49056     0.00000     0.00000     0.00000
  augment    17.17996    17.17996    17.17996     0.00000     0.00000     0.00000
  Kinetic   622.22909   624.79716   618.70317    -0.79576    -0.25644     0.46217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.75211    10.73102     9.56833    -2.86798    -0.28867     2.02290
  in kB       2.43416     3.36954     3.00445    -0.90054    -0.09064     0.63519
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.74 kB
  Total+kin.     4.350       5.233       4.650      -0.903      -0.092       0.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72248052 eV

  energy  without entropy=     -460.46155339  energy(sigma->0) =     -460.59201695
 
 d Force =-0.7496829E-01[-0.916E-01,-0.583E-01]  d Energy =-0.7495898E-01-0.931E-05
 d Force =-0.1971524E+00[-0.232E+00,-0.162E+00]  d Ewald  =-0.1971434E+00-0.899E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2299


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.722481  see above
  kinetic energy EKIN   =         8.624635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.96 K)
  nose potential ES     =        -9.247228
  nose kinetic   EPS    =         0.008695
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336377 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6535
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        803.36        796.88

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0046: real time    6.5159


--------------------------------------- Iteration   1778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1237
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5964: real time    1.5967
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7719: real time    1.8151

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.7261984E-01  (-0.1211041E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0654342 magnetization 

  free energy =  -0.460649860638E+03  energy without entropy=  -0.460388935983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1166
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0582: real time    1.0586
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8657551E-05  (-0.8646957E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0654370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.460649869296E+03  energy without entropy=  -0.460388942521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1608
    SETDIJ:  cpu time    0.0260: real time    0.0290
     EDDAV:  cpu time    0.9609: real time    0.9645
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0699: real time    1.1582

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6597747E-07  (-0.1526482E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0654370 magnetization 

  free energy =  -0.460649869362E+03  energy without entropy=  -0.460388945087E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.3046
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.57671  -628.68714  -620.77500    -0.06989     0.38077     1.75031
  Hartree     7.00657     4.00438     7.55184     0.84602     0.07364     0.09483
  E(xc)    -439.67861  -439.75392  -439.62194    -0.00502    -0.00268    -0.01585
  Local      17.99655    23.60362    16.88888    -2.79436    -0.48573    -0.26601
  n-local   377.56595   377.56595   377.56595     0.00000     0.00000     0.00000
  augment    17.18320    17.18320    17.18320     0.00000     0.00000     0.00000
  Kinetic   622.35450   624.71531   618.82773    -0.80778    -0.23669     0.51344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93997    10.71990     9.70918    -2.83103    -0.27069     2.07671
  in kB       2.49315     3.36604     3.04868    -0.88894    -0.08499     0.65209
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.77 kB
  Total+kin.     4.405       5.240       4.677      -0.897      -0.074       0.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64986936 eV

  energy  without entropy=     -460.38894509  energy(sigma->0) =     -460.51940722
 
 d Force =-0.7262803E-01[-0.892E-01,-0.560E-01]  d Energy =-0.7261116E-01-0.169E-04
 d Force =-0.1872660E+00[-0.222E+00,-0.152E+00]  d Ewald  =-0.1872568E+00-0.922E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.649869  see above
  kinetic energy EKIN   =         8.620893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.85 K)
  nose potential ES     =        -9.324364
  nose kinetic   EPS    =         0.016942
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336398 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3745: real time    0.5688
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        802.46        797.30

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
     LOOP+:  cpu time    6.1553: real time    6.6445


--------------------------------------- Iteration   1779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1237
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.4699: real time    1.4702
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6475: real time    1.6890

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.6989429E-01  (-0.1137094E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0658149 magnetization 

  free energy =  -0.460579975004E+03  energy without entropy=  -0.460319126443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0583: real time    1.0586
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time    1.2491: real time    1.3181

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4700999E-05  (-0.4685381E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0658151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.460579979705E+03  energy without entropy=  -0.460319136630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1575
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8383: real time    0.8384
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9470: real time    0.9813

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.8475126E-08  (-0.9520493E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0658151 magnetization 

  free energy =  -0.460579979714E+03  energy without entropy=  -0.460319132592E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2954
    FORHAR:  cpu time    0.2257: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.45066  -628.61297  -620.79865     0.01512     0.44626     1.83661
  Hartree     7.05985     4.05788     7.54318     0.87317     0.08743     0.14528
  E(xc)    -439.69428  -439.76621  -439.63886    -0.00454    -0.00420    -0.01745
  Local      17.82305    23.47168    16.88211    -2.84949    -0.56142    -0.39620
  n-local   377.63828   377.63828   377.63828     0.00000     0.00000     0.00000
  augment    17.18629    17.18629    17.18629     0.00000     0.00000     0.00000
  Kinetic   622.47442   624.63393   618.94893    -0.81944    -0.21374     0.56461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12545    10.69738     9.84979    -2.78518    -0.24567     2.13285
  in kB       2.55139     3.35897     3.09283    -0.87454    -0.07714     0.66971
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.81 kB
  Total+kin.     4.465       5.249       4.708      -0.889      -0.056       0.599


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.57997971 eV

  energy  without entropy=     -460.31913259  energy(sigma->0) =     -460.44955615
 
 d Force =-0.6989992E-01[-0.865E-01,-0.533E-01]  d Energy =-0.6988965E-01-0.103E-04
 d Force =-0.1765761E+00[-0.212E+00,-0.141E+00]  d Ewald  =-0.1765674E+00-0.871E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2329


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.579980  see above
  kinetic energy EKIN   =         8.642639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.52 K)
  nose potential ES     =        -9.427044
  nose kinetic   EPS    =         0.027808
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336577 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3745: real time    0.6006
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        801.99        797.50

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.8290: real time    6.3351


--------------------------------------- Iteration   1780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1221
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5806: real time    1.5809
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7567: real time    1.7982

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6694921E-01  (-0.1100061E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0661769 magnetization 

  free energy =  -0.460513030492E+03  energy without entropy=  -0.460252337893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0595: real time    1.0600
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6420283E-05  (-0.6416282E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0661741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7238
  0.7238

  free energy =  -0.460513036912E+03  energy without entropy=  -0.460252341490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8730: real time    0.8732
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0003: real time    1.0162

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4691674E-07  (-0.1133704E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0661741 magnetization 

  free energy =  -0.460513036959E+03  energy without entropy=  -0.460252344644E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3357: real time    0.3360
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.31712  -628.54563  -620.83423     0.09608     0.50979     1.92914
  Hartree     7.11252     4.11489     7.52373     0.89651     0.09977     0.19867
  E(xc)    -439.71072  -439.77848  -439.65350    -0.00390    -0.00572    -0.01907
  Local      17.64952    23.33467    16.90186    -2.88896    -0.62955    -0.53338
  n-local   377.71327   377.71327   377.71327     0.00000     0.00000     0.00000
  augment    17.18925    17.18925    17.18925     0.00000     0.00000     0.00000
  Kinetic   622.58794   624.55424   619.06604    -0.83105    -0.18777     0.61548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31316    10.67073     9.99493    -2.73131    -0.21348     2.19083
  in kB       2.61033     3.35060     3.13840    -0.85763    -0.06703     0.68792
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.85 kB
  Total+kin.     4.532       5.263       4.745      -0.879      -0.037       0.611


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51303696 eV

  energy  without entropy=     -460.25234464  energy(sigma->0) =     -460.38269080
 
 d Force =-0.6696072E-01[-0.837E-01,-0.503E-01]  d Energy =-0.6694275E-01-0.180E-04
 d Force =-0.1653008E+00[-0.200E+00,-0.130E+00]  d Ewald  =-0.1652919E+00-0.883E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2136


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.513037  see above
  kinetic energy EKIN   =         8.689990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.99 K)
  nose potential ES     =        -9.554730
  nose kinetic   EPS    =         0.040853
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336925 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5889
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        802.03        797.73

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.9965: real time    6.4079


--------------------------------------- Iteration   1781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4064: real time    1.4066
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5821: real time    1.6219

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.6379529E-01  (-0.9839560E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0665189 magnetization 

  free energy =  -0.460449241624E+03  energy without entropy=  -0.460188769846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0841: real time    1.0844
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2752: real time    1.2934

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3040526E-05  (-0.3023080E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0665133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898

  free energy =  -0.460449244664E+03  energy without entropy=  -0.460188779564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8289: real time    0.8293
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9578: real time    0.9742

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1304807E-07  (-0.6843191E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0665133 magnetization 

  free energy =  -0.460449244651E+03  energy without entropy=  -0.460188774932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.17638  -628.48529  -620.88167     0.17252     0.57128     2.02765
  Hartree     7.15985     4.17489     7.49874     0.91602     0.11053     0.25475
  E(xc)    -439.72769  -439.79034  -439.66663    -0.00313    -0.00720    -0.02071
  Local      17.48133    23.19327    16.94244    -2.91319    -0.68962    -0.67729
  n-local   377.78294   377.78294   377.78294     0.00000     0.00000     0.00000
  augment    17.19205    17.19205    17.19205     0.00000     0.00000     0.00000
  Kinetic   622.69348   624.47720   619.17934    -0.84217    -0.15900     0.66564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49408    10.63322    10.13571    -2.66994    -0.17400     2.25004
  in kB       2.66714     3.33883     3.18261    -0.83836    -0.05464     0.70651
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.89 kB
  Total+kin.     4.604       5.279       4.785      -0.869      -0.016       0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44924465 eV

  energy  without entropy=     -460.18877493  energy(sigma->0) =     -460.31900979
 
 d Force =-0.6381105E-01[-0.805E-01,-0.471E-01]  d Energy =-0.6379231E-01-0.187E-04
 d Force =-0.1536516E+00[-0.189E+00,-0.118E+00]  d Ewald  =-0.1536432E+00-0.844E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2372


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.449245  see above
  kinetic energy EKIN   =         8.762682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.25 K)
  nose potential ES     =        -9.706255
  nose kinetic   EPS    =         0.055387
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337430 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.6574
    FEWALD:  cpu time    0.0244: real time    0.0245

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        801.48        797.62

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.8024: real time    6.2971


--------------------------------------- Iteration   1782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1293
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.4382: real time    1.4384
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6146: real time    1.6631

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.6052322E-01  (-0.9315963E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0668402 magnetization 

  free energy =  -0.460388721448E+03  energy without entropy=  -0.460128536909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3509066E-05  (-0.3501017E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0668296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725

  free energy =  -0.460388724957E+03  energy without entropy=  -0.460128539127E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8169: real time    0.8175
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9462: real time    0.9644

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1233730E-08  (-0.7806252E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0668296 magnetization 

  free energy =  -0.460388724958E+03  energy without entropy=  -0.460128541453E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.02877  -628.43203  -620.94069     0.24402     0.63066     2.13184
  Hartree     7.20664     4.23780     7.46350     0.93192     0.11959     0.31345
  E(xc)    -439.74459  -439.80167  -439.67900    -0.00224    -0.00862    -0.02235
  Local      17.31387    23.04759    17.00853    -2.92283    -0.74126    -0.82782
  n-local   377.84879   377.84879   377.84879     0.00000     0.00000     0.00000
  augment    17.19463    17.19463    17.19463     0.00000     0.00000     0.00000
  Kinetic   622.79060   624.40400   619.28784    -0.85292    -0.12754     0.71477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66968    10.58762    10.27211    -2.60205    -0.12717     2.30990
  in kB       2.72228     3.32451     3.22544    -0.81704    -0.03993     0.72531
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.93 kB
  Total+kin.     4.679       5.298       4.828      -0.858       0.005       0.638


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.38872496 eV

  energy  without entropy=     -460.12854145  energy(sigma->0) =     -460.25863321
 
 d Force =-0.6052558E-01[-0.774E-01,-0.436E-01]  d Energy =-0.6051969E-01-0.588E-05
 d Force =-0.1418555E+00[-0.177E+00,-0.106E+00]  d Ewald  =-0.1418471E+00-0.841E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2618


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.388725  see above
  kinetic energy EKIN   =         8.859968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.27 K)
  nose potential ES     =        -9.879823
  nose kinetic   EPS    =         0.070511
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338068 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6634
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        801.88        796.80

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    5.8031: real time    6.3532


--------------------------------------- Iteration   1783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1273
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4691: real time    1.4694
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6475: real time    1.6918

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.5722663E-01  (-0.9108322E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0671316 magnetization 

  free energy =  -0.460331498325E+03  energy without entropy=  -0.460071645263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0608: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2767

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4478248E-05  (-0.4460545E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0671193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550

  free energy =  -0.460331502804E+03  energy without entropy=  -0.460071657291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8481: real time    0.8484
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9758: real time    0.9943

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2269508E-07  (-0.9207105E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0671193 magnetization 

  free energy =  -0.460331502826E+03  energy without entropy=  -0.460071652648E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.87467  -628.38582  -621.01088     0.31020     0.68786     2.24139
  Hartree     7.24821     4.30321     7.42269     0.94416     0.12667     0.37459
  E(xc)    -439.76077  -439.81249  -439.69114    -0.00126    -0.00998    -0.02394
  Local      17.15245    22.89806    17.09470    -2.91848    -0.78395    -0.98462
  n-local   377.90610   377.90610   377.90610     0.00000     0.00000     0.00000
  augment    17.19697    17.19697    17.19697     0.00000     0.00000     0.00000
  Kinetic   622.87760   624.33574   619.39192    -0.86276    -0.09366     0.76244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83439    10.53028    10.39887    -2.52813    -0.07307     2.36985
  in kB       2.77399     3.30650     3.26524    -0.79383    -0.02294     0.74413
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.98 kB
  Total+kin.     4.757       5.318       4.872      -0.846       0.027       0.652


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.33150283 eV

  energy  without entropy=     -460.07165265  energy(sigma->0) =     -460.20157774
 
 d Force =-0.5724878E-01[-0.743E-01,-0.402E-01]  d Energy =-0.5722213E-01-0.266E-04
 d Force =-0.1301154E+00[-0.166E+00,-0.941E-01]  d Ewald  =-0.1301076E+00-0.775E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2204


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.331503  see above
  kinetic energy EKIN   =         8.980498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.02 K)
  nose potential ES     =       -10.073032
  nose kinetic   EPS    =         0.085176
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338861 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5891
    FEWALD:  cpu time    0.0237: real time    0.0245

 real space projection operators:
  total allocation   :       6397.19 KBytes
  max/ min on nodes  :        801.80        795.98

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    5.8665: real time    6.3038


--------------------------------------- Iteration   1784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1249
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.5151: real time    1.5157
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6899: real time    1.7350

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.5410101E-01  (-0.9223256E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0674019 magnetization 

  free energy =  -0.460277401792E+03  energy without entropy=  -0.460017922130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1245
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0600: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2544: real time    1.2784

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5864879E-05  (-0.5847796E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0673910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  0.6367

  free energy =  -0.460277407656E+03  energy without entropy=  -0.460017926221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8744: real time    0.8746
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9873: real time    1.0184

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3999776E-07  (-0.1094406E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0673910 magnetization 

  free energy =  -0.460277407696E+03  energy without entropy=  -0.460017929009E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2960
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.71457  -628.34655  -621.09162     0.37079     0.74282     2.35590
  Hartree     7.28878     4.37089     7.37289     0.95292     0.13190     0.43789
  E(xc)    -439.77590  -439.82280  -439.70332    -0.00018    -0.01129    -0.02544
  Local      16.99318    22.74477    17.20380    -2.90104    -0.81779    -1.14720
  n-local   377.96434   377.96434   377.96434     0.00000     0.00000     0.00000
  augment    17.19914    17.19914    17.19914     0.00000     0.00000     0.00000
  Kinetic   622.95386   624.27403   619.49120    -0.87161    -0.05764     0.80824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99734    10.47233    10.52495    -2.44911    -0.01200     2.42938
  in kB       2.82516     3.28831     3.30483    -0.76902    -0.00377     0.76282
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      5.03 kB
  Total+kin.     4.840       5.343       4.919      -0.834       0.049       0.666


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27740770 eV

  energy  without entropy=     -460.01792901  energy(sigma->0) =     -460.14766835
 
 d Force =-0.5409643E-01[-0.714E-01,-0.367E-01]  d Energy =-0.5409513E-01-0.130E-05
 d Force =-0.1186371E+00[-0.155E+00,-0.821E-01]  d Ewald  =-0.1186294E+00-0.764E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2165


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.277408  see above
  kinetic energy EKIN   =         9.122304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.43 K)
  nose potential ES     =       -10.282908
  nose kinetic   EPS    =         0.098269
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339743 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5850
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        801.91        795.16

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
     LOOP+:  cpu time    5.9227: real time    6.3550


--------------------------------------- Iteration   1785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5591: real time    1.5592
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7334: real time    1.7745

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.5109634E-01  (-0.9637320E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0676557 magnetization 

  free energy =  -0.460226311320E+03  energy without entropy=  -0.459967223017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0698: real time    1.0702
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7302273E-05  (-0.7278589E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0676395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971

  free energy =  -0.460226318623E+03  energy without entropy=  -0.459967236358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8869: real time    0.8871
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0151: real time    1.0321

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5115544E-07  (-0.1340112E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0676395 magnetization 

  free energy =  -0.460226318674E+03  energy without entropy=  -0.459967231878E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0590
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.54901  -628.31403  -621.18210     0.42555     0.79547     2.47493
  Hartree     7.32443     4.44055     7.31834     0.95824     0.13508     0.50319
  E(xc)    -439.78994  -439.83236  -439.71572     0.00095    -0.01251    -0.02683
  Local      16.84077    22.58773    17.33050    -2.87151    -0.84254    -1.31502
  n-local   378.02310   378.02310   378.02310     0.00000     0.00000     0.00000
  augment    17.20111    17.20111    17.20111     0.00000     0.00000     0.00000
  Kinetic   623.01793   624.22050   619.58576    -0.87887    -0.01979     0.85160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.15689    10.41509    10.64950    -2.36565     0.05571     2.48786
  in kB       2.87526     3.27033     3.34394    -0.74281     0.01749     0.78119
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      5.09 kB
  Total+kin.     4.927       5.373       4.970      -0.821       0.072       0.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.22631867 eV

  energy  without entropy=     -459.96723188  energy(sigma->0) =     -460.09677528
 
 d Force =-0.5112240E-01[-0.687E-01,-0.335E-01]  d Energy =-0.5108902E-01-0.334E-04
 d Force =-0.1076055E+00[-0.145E+00,-0.705E-01]  d Ewald  =-0.1075982E+00-0.729E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.226319  see above
  kinetic energy EKIN   =         9.282804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.41 K)
  nose potential ES     =       -10.505950
  nose kinetic   EPS    =         0.108710
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340756 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5964
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        801.95        795.51

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    5.9932: real time    6.6251


--------------------------------------- Iteration   1786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1222
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5631: real time    1.5634
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7376: real time    1.7799

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.4837554E-01  (-0.1035657E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0678870 magnetization 

  free energy =  -0.460177943085E+03  energy without entropy=  -0.459919258206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0470
     EDDAV:  cpu time    1.0621: real time    1.0626
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2922

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8350636E-05  (-0.8336449E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0678678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.460177951436E+03  energy without entropy=  -0.459919264504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1056: real time    0.1206
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9169: real time    0.9178
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0507: real time    1.0678

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8339975E-07  (-0.1484035E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0678678 magnetization 

  free energy =  -0.460177951519E+03  energy without entropy=  -0.459919267156E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.37867  -628.28799  -621.28130     0.47432     0.84575     2.59798
  Hartree     7.35936     4.51181     7.25611     0.96048     0.13635     0.57036
  E(xc)    -439.80281  -439.84074  -439.72846     0.00206    -0.01366    -0.02814
  Local      16.69141    22.42703    17.47676    -2.83129    -0.85852    -1.48745
  n-local   378.07743   378.07743   378.07743     0.00000     0.00000     0.00000
  augment    17.20292    17.20292    17.20292     0.00000     0.00000     0.00000
  Kinetic   623.06938   624.17663   619.67530    -0.88456     0.01963     0.89201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.30754    10.35560    10.76727    -2.27900     0.12954     2.54475
  in kB       2.92256     3.25165     3.38092    -0.71560     0.04068     0.79905
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.15 kB
  Total+kin.     5.015       5.406       5.021      -0.807       0.096       0.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.17795152 eV

  energy  without entropy=     -459.91926716  energy(sigma->0) =     -460.04860934
 
 d Force =-0.4839808E-01[-0.663E-01,-0.305E-01]  d Energy =-0.4836715E-01-0.309E-04
 d Force =-0.9719714E-01[-0.135E+00,-0.594E-01]  d Ewald  =-0.9719017E-01-0.697E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.177952  see above
  kinetic energy EKIN   =         9.458750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.88 K)
  nose potential ES     =       -10.738197
  nose kinetic   EPS    =         0.115557
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341841 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3746: real time    0.6027
    FEWALD:  cpu time    0.0246: real time    0.0249

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        801.72        795.98

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    6.0357: real time    6.4995


--------------------------------------- Iteration   1787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1242
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5656: real time    1.5659
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7404: real time    1.7842

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4600949E-01  (-0.1188578E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0681009 magnetization 

  free energy =  -0.460131941944E+03  energy without entropy=  -0.459873652074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0463: real time    1.0467
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2369: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1052629E-04  (-0.1051532E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0680820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6778
  0.6778

  free energy =  -0.460131952470E+03  energy without entropy=  -0.459873667631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2248: real time    0.2411
    SETDIJ:  cpu time    0.0259: real time    0.0270
     EDDAV:  cpu time    0.9824: real time    0.9828
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2353: real time    1.2534

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1012277E-06  (-0.1805494E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0680820 magnetization 

  free energy =  -0.460131952571E+03  energy without entropy=  -0.459873663943E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.20431  -628.26809  -621.38801     0.51699     0.89356     2.72446
  Hartree     7.38942     4.58441     7.19054     0.95970     0.13546     0.63909
  E(xc)    -439.81417  -439.84762  -439.74159     0.00310    -0.01473    -0.02941
  Local      16.55010    22.26266    17.63676    -2.78166    -0.86557    -1.66360
  n-local   378.13062   378.13062   378.13062     0.00000     0.00000     0.00000
  augment    17.20463    17.20463    17.20463     0.00000     0.00000     0.00000
  Kinetic   623.10721   624.14416   619.76016    -0.88805     0.06013     0.92891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45200    10.29927    10.88161    -2.18991     0.20885     2.59946
  in kB       2.96792     3.23397     3.41682    -0.68763     0.06558     0.81623
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.21 kB
  Total+kin.     5.104       5.443       5.073      -0.793       0.119       0.708


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.13195257 eV

  energy  without entropy=     -459.87366394  energy(sigma->0) =     -460.00280826
 
 d Force =-0.4601119E-01[-0.642E-01,-0.278E-01]  d Energy =-0.4599895E-01-0.122E-04
 d Force =-0.8756231E-01[-0.126E+00,-0.491E-01]  d Ewald  =-0.8755570E-01-0.662E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.131953  see above
  kinetic energy EKIN   =         9.646188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.70 K)
  nose potential ES     =       -10.975306
  nose kinetic   EPS    =         0.118110
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342960 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.5910
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        801.52        796.60

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    6.2277: real time    6.6403


--------------------------------------- Iteration   1788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5714: real time    1.5717
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7900

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4396160E-01  (-0.1164347E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0683088 magnetization 

  free energy =  -0.460087990869E+03  energy without entropy=  -0.459830084759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1216
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0959: real time    1.0961
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2869: real time    1.3113

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.9524094E-05  (-0.9498787E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0682813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.460088000393E+03  energy without entropy=  -0.459830091663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9723: real time    0.9727
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1008: real time    1.1198

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6958498E-07  (-0.1701776E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0682813 magnetization 

  free energy =  -0.460088000462E+03  energy without entropy=  -0.459830094224E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3326: real time    0.3332
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02686  -628.25393  -621.50080     0.55355     0.93882     2.85374
  Hartree     7.41904     4.65758     7.11882     0.95634     0.13255     0.70898
  E(xc)    -439.82390  -439.85307  -439.75496     0.00406    -0.01573    -0.03063
  Local      16.41287    22.09536    17.81189    -2.72426    -0.86421    -1.84239
  n-local   378.17595   378.17595   378.17595     0.00000     0.00000     0.00000
  augment    17.20621    17.20621    17.20621     0.00000     0.00000     0.00000
  Kinetic   623.13129   624.12403   619.84012    -0.88926     0.10141     0.96183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58310    10.24064    10.98574    -2.09956     0.29283     2.65152
  in kB       3.00909     3.21556     3.44952    -0.65926     0.09195     0.83258
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.27 kB
  Total+kin.     5.191       5.481       5.124      -0.779       0.143       0.722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.08800046 eV

  energy  without entropy=     -459.83009422  energy(sigma->0) =     -459.95904734
 
 d Force =-0.4396318E-01[-0.625E-01,-0.254E-01]  d Energy =-0.4395211E-01-0.111E-04
 d Force =-0.7883417E-01[-0.118E+00,-0.396E-01]  d Ewald  =-0.7882806E-01-0.611E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2290


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.088000  see above
  kinetic energy EKIN   =         9.840553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.74 K)
  nose potential ES     =       -11.212651
  nose kinetic   EPS    =         0.115996
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344101 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5810
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        802.85        796.45

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    6.1274: real time    6.5598


--------------------------------------- Iteration   1789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4870: real time    1.4873
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6615: real time    1.7010

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.4232995E-01  (-0.1121580E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0684910 magnetization 

  free energy =  -0.460045670441E+03  energy without entropy=  -0.459788120514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1067: real time    0.1321
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0823: real time    1.0830
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2810: real time    1.3099

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4865860E-05  (-0.4866074E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0684622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7497

  free energy =  -0.460045675307E+03  energy without entropy=  -0.459788129926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8424: real time    0.8426
       DOS:  cpu time    0.0023: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9615: real time    0.9893

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.3041987E-07  (-0.9217331E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0684622 magnetization 

  free energy =  -0.460045675337E+03  energy without entropy=  -0.459788126661E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0705: real time    0.0705
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3338: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.84735  -628.24507  -621.61808     0.58409     0.98143     2.98511
  Hartree     7.44416     4.73141     7.04505     0.95048     0.12755     0.77975
  E(xc)    -439.83247  -439.85761  -439.76806     0.00495    -0.01670    -0.03176
  Local      16.28469    21.92491    17.99619    -2.66063    -0.85473    -2.02287
  n-local   378.22391   378.22391   378.22391     0.00000     0.00000     0.00000
  augment    17.20765    17.20765    17.20765     0.00000     0.00000     0.00000
  Kinetic   623.14073   624.11781   619.91529    -0.88748     0.14295     0.99018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70982    10.19151    11.09045    -2.00858     0.38050     2.70041
  in kB       3.04888     3.20013     3.48239    -0.63069     0.11948     0.84793
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.33 kB
  Total+kin.     5.277       5.523       5.176      -0.765       0.166       0.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.04567534 eV

  energy  without entropy=     -459.78812666  energy(sigma->0) =     -459.91690100
 
 d Force =-0.4235777E-01[-0.613E-01,-0.234E-01]  d Energy =-0.4232513E-01-0.326E-04
 d Force =-0.7108689E-01[-0.111E+00,-0.310E-01]  d Ewald  =-0.7108138E-01-0.551E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2409


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.045675  see above
  kinetic energy EKIN   =        10.036612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.83 K)
  nose potential ES     =       -11.445437
  nose kinetic   EPS    =         0.109239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345260 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.6513
    FEWALD:  cpu time    0.0240: real time    0.0246

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.93        796.99

    ORTHCH:  cpu time    0.1034: real time    0.1034
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time    5.8971: real time    6.4159


--------------------------------------- Iteration   1790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1292
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5441: real time    1.5446
       DOS:  cpu time    0.0024: real time    0.0041
    CHARGE:  cpu time    0.0586: real time    0.0649
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7188: real time    1.7756

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4123298E-01  (-0.1139386E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0686600 magnetization 

  free energy =  -0.460004442326E+03  energy without entropy=  -0.459747228408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1229
    SETDIJ:  cpu time    0.0260: real time    0.0271
     EDDAV:  cpu time    1.0694: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2899

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7623243E-05  (-0.7596270E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0686335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095

  free energy =  -0.460004449950E+03  energy without entropy=  -0.459747232750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0618: real time    1.0622
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1843: real time    1.2083

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6684149E-07  (-0.1625100E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0686335 magnetization 

  free energy =  -0.460004450016E+03  energy without entropy=  -0.459747234469E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.66698  -628.24105  -621.73811     0.60875     1.02130     3.11782
  Hartree     7.46890     4.80497     6.96711     0.94248     0.12061     0.85095
  E(xc)    -439.84107  -439.86204  -439.78009     0.00582    -0.01765    -0.03272
  Local      16.16209    21.75235    18.18986    -2.59241    -0.83779    -2.20375
  n-local   378.26684   378.26684   378.26684     0.00000     0.00000     0.00000
  augment    17.20903    17.20903    17.20903     0.00000     0.00000     0.00000
  Kinetic   623.13606   624.12612   619.98592    -0.88289     0.18431     1.01358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82338    10.14474    11.18906    -1.91825     0.47078     2.74587
  in kB       3.08454     3.18544     3.51336    -0.60233     0.14782     0.86220
  external pressure =        3.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.38 kB
  Total+kin.     5.359       5.565       5.227      -0.751       0.188       0.749


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.00445002 eV

  energy  without entropy=     -459.74723447  energy(sigma->0) =     -459.87584224
 
 d Force =-0.4124034E-01[-0.605E-01,-0.219E-01]  d Energy =-0.4122532E-01-0.150E-04
 d Force =-0.6436099E-01[-0.105E+00,-0.235E-01]  d Ewald  =-0.6435626E-01-0.474E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2190


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.004450  see above
  kinetic energy EKIN   =        10.228626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.80 K)
  nose potential ES     =       -11.668826
  nose kinetic   EPS    =         0.098285
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346366 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5876
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        802.58        796.21

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.012
     LOOP+:  cpu time    6.1453: real time    6.6019


--------------------------------------- Iteration   1791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5818: real time    1.5821
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7559: real time    1.7940

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4059998E-01  (-0.1195075E-03)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0688265 magnetization 

  free energy =  -0.459963849965E+03  energy without entropy=  -0.459706944007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0615: real time    1.0618
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9702248E-05  (-0.9699912E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0687983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  0.7365

  free energy =  -0.459963859668E+03  energy without entropy=  -0.459706955927E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9089: real time    0.9092
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0246: real time    1.0515

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7064773E-07  (-0.1536030E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0687983 magnetization 

  free energy =  -0.459963859738E+03  energy without entropy=  -0.459706952746E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.48705  -628.24139  -621.85905     0.62776     1.05831     3.25107
  Hartree     7.48917     4.87822     6.88888     0.93259     0.11165     0.92228
  E(xc)    -439.85100  -439.86710  -439.79017     0.00668    -0.01860    -0.03347
  Local      16.05036    21.57777    18.38675    -2.52136    -0.81381    -2.38389
  n-local   378.30473   378.30473   378.30473     0.00000     0.00000     0.00000
  augment    17.21036    17.21036    17.21036     0.00000     0.00000     0.00000
  Kinetic   623.11632   624.15003   620.05272    -0.87504     0.22477     1.03166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92140    10.10113    11.28274    -1.82937     0.56232     2.78765
  in kB       3.11531     3.17175     3.54278    -0.57442     0.17657     0.87532
  external pressure =        3.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.44 kB
  Total+kin.     5.434       5.606       5.275      -0.735       0.208       0.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.96385974 eV

  energy  without entropy=     -459.70695275  energy(sigma->0) =     -459.83540624
 
 d Force =-0.4061418E-01[-0.603E-01,-0.209E-01]  d Energy =-0.4059028E-01-0.239E-04
 d Force =-0.5865353E-01[-0.100E+00,-0.171E-01]  d Ewald  =-0.5864913E-01-0.440E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.963860  see above
  kinetic energy EKIN   =        10.410547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.45 K)
  nose potential ES     =       -11.878083
  nose kinetic   EPS    =         0.083986
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347410 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5695
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        802.70        796.25

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time    6.0259: real time    6.4125


--------------------------------------- Iteration   1792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1256
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.3819: real time    1.3823
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5582: real time    1.6017

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.4042967E-01  (-0.1105145E-03)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0689873 magnetization 

  free energy =  -0.459923429995E+03  energy without entropy=  -0.459666815706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0705: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4487938E-05  (-0.4451635E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0689632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398

  free energy =  -0.459923434483E+03  energy without entropy=  -0.459666818547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8338: real time    0.8340
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9753

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.9386895E-08  (-0.1028918E-06)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0689632 magnetization 

  free energy =  -0.459923434473E+03  energy without entropy=  -0.459666818550E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.30899  -628.24564  -621.97897     0.64147     1.09239     3.38403
  Hartree     7.50939     4.95024     6.80875     0.92129     0.10084     0.99308
  E(xc)    -439.86271  -439.87308  -439.79764     0.00750    -0.01956    -0.03401
  Local      15.94568    21.40249    18.58639    -2.44921    -0.78382    -2.56163
  n-local   378.34942   378.34942   378.34942     0.00000     0.00000     0.00000
  augment    17.21172    17.21172    17.21172     0.00000     0.00000     0.00000
  Kinetic   623.08257   624.18949   620.11616    -0.86431     0.26404     1.04417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01560    10.07314    11.38432    -1.74325     0.65390     2.82564
  in kB       3.14489     3.16296     3.57467    -0.54738     0.20532     0.88725
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.49 kB
  Total+kin.     5.505       5.649       5.325      -0.720       0.228       0.774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.92343447 eV

  energy  without entropy=     -459.66681855  energy(sigma->0) =     -459.79512651
 
 d Force =-0.4045786E-01[-0.605E-01,-0.204E-01]  d Energy =-0.4042527E-01-0.326E-04
 d Force =-0.5389131E-01[-0.962E-01,-0.116E-01]  d Ewald  =-0.5388741E-01-0.389E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.923434  see above
  kinetic energy EKIN   =        10.576256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.60 K)
  nose potential ES     =       -12.068720
  nose kinetic   EPS    =         0.067538
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348361 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5682
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        803.01        796.37

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    5.7514: real time    6.1294


--------------------------------------- Iteration   1793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1179
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5522: real time    1.5524
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7269: real time    1.7644

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.4058237E-01  (-0.1174683E-03)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0691520 magnetization 

  free energy =  -0.459882852108E+03  energy without entropy=  -0.459626519163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0615: real time    1.0619
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2712

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8522277E-05  (-0.8500517E-05)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0691309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  0.5853

  free energy =  -0.459882860630E+03  energy without entropy=  -0.459626529050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9170: real time    0.9173
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0424: real time    1.0598

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5414495E-07  (-0.1527563E-06)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0691309 magnetization 

  free energy =  -0.459882860684E+03  energy without entropy=  -0.459626527330E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.13435  -628.25336  -622.09595     0.65031     1.12343     3.51586
  Hartree     7.52571     5.02089     6.72980     0.90872     0.08824     1.06318
  E(xc)    -439.87521  -439.87987  -439.80251     0.00818    -0.02050    -0.03440
  Local      15.85296    21.22703    18.78355    -2.37741    -0.74853    -2.73588
  n-local   378.39228   378.39228   378.39228     0.00000     0.00000     0.00000
  augment    17.21309    17.21309    17.21309     0.00000     0.00000     0.00000
  Kinetic   623.03455   624.24472   620.17658    -0.85043     0.30155     1.05083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09753    10.05330    11.48535    -1.66064     0.74419     2.85958
  in kB       3.17062     3.15673     3.60639    -0.52144     0.23367     0.89791
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.54 kB
  Total+kin.     5.566       5.689       5.373      -0.704       0.245       0.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.88286068 eV

  energy  without entropy=     -459.62652733  energy(sigma->0) =     -459.75469401
 
 d Force =-0.4056540E-01[-0.608E-01,-0.203E-01]  d Energy =-0.4057379E-01 0.839E-05
 d Force =-0.4996036E-01[-0.929E-01,-0.702E-02]  d Ewald  =-0.4995719E-01-0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.882861  see above
  kinetic energy EKIN   =        10.720013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.07 K)
  nose potential ES     =       -12.236651
  nose kinetic   EPS    =         0.050364
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349135 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5519
    FEWALD:  cpu time    0.0235: real time    0.0242

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        803.24        796.02

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    6.0055: real time    6.3698


--------------------------------------- Iteration   1794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3232: real time    1.3234
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4978: real time    1.5343

 eigenvalue-minimisations  :   724
 total energy-change (2. order) : 0.4080327E-01  (-0.1100996E-03)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0693106 magnetization 

  free energy =  -0.459842057358E+03  energy without entropy=  -0.459586012861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1093
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0356: real time    1.0358
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2248: real time    1.2383

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3906925E-05  (-0.3878502E-05)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0692867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320

  free energy =  -0.459842061265E+03  energy without entropy=  -0.459586014183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1132
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8239: real time    0.8242
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9496: real time    0.9660

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.3731247E-07  (-0.9083124E-07)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0692867 magnetization 

  free energy =  -0.459842061227E+03  energy without entropy=  -0.459586015399E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.96472  -628.26414  -622.20809     0.65477     1.15135     3.64570
  Hartree     7.54129     5.08883     6.65146     0.89525     0.07421     1.13175
  E(xc)    -439.88677  -439.88712  -439.80539     0.00863    -0.02136    -0.03475
  Local      15.76929    21.05360    18.97694    -2.30734    -0.70912    -2.90488
  n-local   378.43512   378.43512   378.43512     0.00000     0.00000     0.00000
  augment    17.21435    17.21435    17.21435     0.00000     0.00000     0.00000
  Kinetic   622.97392   624.31416   620.23424    -0.83412     0.33692     1.05163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.17098    10.04332    11.58713    -1.58281     0.83200     2.88945
  in kB       3.19368     3.15360     3.63835    -0.49700     0.26125     0.90728
  external pressure =        3.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.59 kB
  Total+kin.     5.618       5.726       5.418      -0.688       0.261       0.796


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.84206123 eV

  energy  without entropy=     -459.58601540  energy(sigma->0) =     -459.71403831
 
 d Force =-0.4084676E-01[-0.613E-01,-0.204E-01]  d Energy =-0.4079946E-01-0.473E-04
 d Force =-0.4669475E-01[-0.902E-01,-0.323E-02]  d Ewald  =-0.4669227E-01-0.249E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.842061  see above
  kinetic energy EKIN   =        10.836628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.69 K)
  nose potential ES     =       -12.378332
  nose kinetic   EPS    =         0.033964
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349802 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5764
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        802.77        795.55

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time    5.6556: real time    6.0239


--------------------------------------- Iteration   1795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1196
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.4161: real time    1.4164
       DOS:  cpu time    0.0024: real time    0.0058
    CHARGE:  cpu time    0.0586: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    1.5902: real time    1.6417

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.4123383E-01  (-0.1056641E-03)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0694543 magnetization 

  free energy =  -0.459800827432E+03  energy without entropy=  -0.459545088385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0678: real time    1.0684
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3800527E-05  (-0.3758610E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0694378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6118
  0.6118

  free energy =  -0.459800831233E+03  energy without entropy=  -0.459545087088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8717: real time    0.8720
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0005: real time    1.0157

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2550405E-07  (-0.8856872E-07)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0694378 magnetization 

  free energy =  -0.459800831207E+03  energy without entropy=  -0.459545088829E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1236: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.80178  -628.27766  -622.31364     0.65544     1.17611     3.77273
  Hartree     7.55332     5.15444     6.57585     0.88111     0.05882     1.19852
  E(xc)    -439.89587  -439.89453  -439.80725     0.00884    -0.02207    -0.03506
  Local      15.69816    20.88259    19.16267    -2.24028    -0.66646    -3.06755
  n-local   378.47923   378.47923   378.47923     0.00000     0.00000     0.00000
  augment    17.21556    17.21556    17.21556     0.00000     0.00000     0.00000
  Kinetic   622.90171   624.39707   620.28930    -0.81550     0.36984     1.04652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23884    10.04521    11.69023    -1.51039     0.91623     2.91516
  in kB       3.21499     3.15419     3.67073    -0.47426     0.28770     0.91536
  external pressure =        3.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.63 kB
  Total+kin.     5.661       5.759       5.460      -0.671       0.275       0.806


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.80083121 eV

  energy  without entropy=     -459.54508883  energy(sigma->0) =     -459.67296002
 
 d Force =-0.4126932E-01[-0.619E-01,-0.206E-01]  d Energy =-0.4123002E-01-0.393E-04
 d Force =-0.4386462E-01[-0.877E-01, 0.686E-05]  d Ewald  =-0.4386256E-01-0.206E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2235


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.800831  see above
  kinetic energy EKIN   =        10.921690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.33 K)
  nose potential ES     =       -12.490886
  nose kinetic   EPS    =         0.019755
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350272 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.6184
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        803.16        795.78

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    5.8342: real time    6.3057


--------------------------------------- Iteration   1796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4043: real time    1.4046
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5795: real time    1.6205

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.4175315E-01  (-0.9761964E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0696007 magnetization 

  free energy =  -0.459759078083E+03  energy without entropy=  -0.459503670997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0364: real time    1.0368
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2251: real time    1.2436

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4130716E-05  (-0.4079348E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0695917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  0.5924

  free energy =  -0.459759082213E+03  energy without entropy=  -0.459503674081E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8294: real time    0.8302
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9460: real time    0.9725

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.4574440E-07  (-0.9985881E-07)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0695917 magnetization 

  free energy =  -0.459759082167E+03  energy without entropy=  -0.459503673466E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3359
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.64720  -628.29369  -622.41098     0.65298     1.19765     3.89613
  Hartree     7.56438     5.21622     6.50277     0.86672     0.04226     1.26305
  E(xc)    -439.90215  -439.90206  -439.80920     0.00883    -0.02261    -0.03527
  Local      15.63748    20.71664    19.33928    -2.17748    -0.62163    -3.22274
  n-local   378.51851   378.51851   378.51851     0.00000     0.00000     0.00000
  augment    17.21680    17.21680    17.21680     0.00000     0.00000     0.00000
  Kinetic   622.81999   624.49130   620.34228    -0.79530     0.40009     1.03571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29631    10.05223    11.78797    -1.44426     0.99575     2.93688
  in kB       3.23304     3.15640     3.70142    -0.45350     0.31267     0.92218
  external pressure =        3.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      5.66 kB
  Total+kin.     5.693       5.785       5.497      -0.654       0.286       0.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.75908217 eV

  energy  without entropy=     -459.50367347  energy(sigma->0) =     -459.63137782
 
 d Force =-0.4174908E-01[-0.626E-01,-0.209E-01]  d Energy =-0.4174904E-01-0.428E-07
 d Force =-0.4121482E-01[-0.854E-01, 0.293E-02]  d Ewald  =-0.4121318E-01-0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.759082  see above
  kinetic energy EKIN   =        10.971895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.89 K)
  nose potential ES     =       -12.572218
  nose kinetic   EPS    =         0.008910
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350495 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3799: real time    0.6075
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.44        796.25

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.7330: real time    6.1621


--------------------------------------- Iteration   1797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1335
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4508: real time    1.4512
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6284: real time    1.6797

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.4211412E-01  (-0.9233581E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0697528 magnetization 

  free energy =  -0.459716968091E+03  energy without entropy=  -0.459461935643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3609: real time    0.4448
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0617: real time    1.0619
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5143: real time    1.5983

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4940194E-05  (-0.4932692E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0697424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7010
  0.7010

  free energy =  -0.459716973031E+03  energy without entropy=  -0.459461937613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3505: real time    0.4062
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8516: real time    0.8531
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2303: real time    1.2882

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.7130438E-09  (-0.1043617E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0697424 magnetization 

  free energy =  -0.459716973030E+03  energy without entropy=  -0.459461938516E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2959: real time    1.7378
    FORHAR:  cpu time    0.2285: real time    0.2287
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.50263  -628.31207  -622.49870     0.64807     1.21593     4.01515
  Hartree     7.57179     5.27436     6.43385     0.85222     0.02482     1.32478
  E(xc)    -439.90603  -439.91000  -439.81205     0.00869    -0.02301    -0.03530
  Local      15.59061    20.55674    19.50351    -2.11972    -0.57573    -3.36928
  n-local   378.55779   378.55779   378.55779     0.00000     0.00000     0.00000
  augment    17.21801    17.21801    17.21801     0.00000     0.00000     0.00000
  Kinetic   622.73014   624.59497   620.39318    -0.77380     0.42741     1.01948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.34820    10.06831    11.88410    -1.38455     1.06943     2.95483
  in kB       3.24933     3.16144     3.73160    -0.43475     0.33580     0.92781
  external pressure =        3.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      5.68 kB
  Total+kin.     5.713       5.805       5.529      -0.636       0.295       0.824


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.71697303 eV

  energy  without entropy=     -459.46193852  energy(sigma->0) =     -459.58945577
 
 d Force =-0.4212516E-01[-0.629E-01,-0.213E-01]  d Energy =-0.4210914E-01-0.160E-04
 d Force =-0.3846242E-01[-0.827E-01, 0.580E-02]  d Ewald  =-0.3846137E-01-0.105E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1948


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.716973  see above
  kinetic energy EKIN   =        10.985328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.31 K)
  nose potential ES     =       -12.621089
  nose kinetic   EPS    =         0.002217
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350517 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.7342
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        803.44        796.64

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time    6.3817: real time    8.4778


--------------------------------------- Iteration   1798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5406: real time    1.5409
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7167: real time    1.7573

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4222029E-01  (-0.9252552E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0698892 magnetization 

  free energy =  -0.459674752736E+03  energy without entropy=  -0.459420141050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4681: real time    0.4773
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0736: real time    1.0741
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6335: real time    1.6442

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6343314E-05  (-0.6295853E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0698804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.459674759080E+03  energy without entropy=  -0.459420147997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1295: real time    0.1473
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8889: real time    0.8894
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0470: real time    1.0656

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.7667495E-08  (-0.1353607E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0698804 magnetization 

  free energy =  -0.459674759072E+03  energy without entropy=  -0.459420147397E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3360: real time    0.3364
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.36963  -628.33278  -622.57568     0.64145     1.23095     4.12910
  Hartree     7.57811     5.32711     6.36900     0.83785     0.00674     1.38325
  E(xc)    -439.90830  -439.91867  -439.81627     0.00849    -0.02340    -0.03511
  Local      15.55559    20.40607    19.65403    -2.06755    -0.52980    -3.50632
  n-local   378.60015   378.60015   378.60015     0.00000     0.00000     0.00000
  augment    17.21913    17.21913    17.21913     0.00000     0.00000     0.00000
  Kinetic   622.63411   624.70511   620.44236    -0.75183     0.45190     0.99839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39766    10.09462    11.98122    -1.33160     1.13639     2.96932
  in kB       3.26486     3.16970     3.76210    -0.41812     0.35683     0.93236
  external pressure =        3.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.30 kB
  total pressure  =      5.70 kB
  Total+kin.     5.722       5.818       5.557      -0.618       0.302       0.832


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.67475907 eV

  energy  without entropy=     -459.42014740  energy(sigma->0) =     -459.54745323
 
 d Force =-0.4222845E-01[-0.630E-01,-0.214E-01]  d Energy =-0.4221396E-01-0.145E-04
 d Force =-0.3531784E-01[-0.795E-01, 0.891E-02]  d Ewald  =-0.3531695E-01-0.884E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.674759  see above
  kinetic energy EKIN   =        10.961610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.57 K)
  nose potential ES     =       -12.637168
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350318 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3756: real time    0.6574
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6402.89 KBytes
  max/ min on nodes  :        804.06        796.88

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time    6.3910: real time    6.8579


--------------------------------------- Iteration   1799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1237
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5716: real time    1.5720
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7475: real time    1.7900

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4203197E-01  (-0.9047759E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0700084 magnetization 

  free energy =  -0.459632727110E+03  energy without entropy=  -0.459378594429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1330: real time    0.2447
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0568: real time    1.0574
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2812: real time    1.3960

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6641600E-05  (-0.6619813E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0700115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720

  free energy =  -0.459632733752E+03  energy without entropy=  -0.459378597702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1320: real time    0.2053
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9272: real time    0.9276
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0875: real time    1.1623

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2567958E-07  (-0.1330379E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0700115 magnetization 

  free energy =  -0.459632733777E+03  energy without entropy=  -0.459378601035E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3338: real time    0.3344
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.24966  -628.35590  -622.64105     0.63384     1.24271     4.23735
  Hartree     7.58013     5.37529     6.30936     0.82374    -0.01176     1.43810
  E(xc)    -439.90960  -439.92820  -439.82190     0.00819    -0.02384    -0.03473
  Local      15.53638    20.26514    19.78858    -2.02133    -0.48478    -3.63313
  n-local   378.63901   378.63901   378.63901     0.00000     0.00000     0.00000
  augment    17.22016    17.22016    17.22016     0.00000     0.00000     0.00000
  Kinetic   622.53351   624.81949   620.48981    -0.72959     0.47347     0.97294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.43844    10.12351    12.07249    -1.28515     1.19581     2.98053
  in kB       3.27767     3.17878     3.79075    -0.40354     0.37548     0.93589
  external pressure =        3.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      5.71 kB
  Total+kin.     5.719       5.822       5.580      -0.599       0.306       0.839


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.63273378 eV

  energy  without entropy=     -459.37860104  energy(sigma->0) =     -459.50566741
 
 d Force =-0.4202023E-01[-0.628E-01,-0.212E-01]  d Energy =-0.4202529E-01 0.507E-05
 d Force =-0.3148400E-01[-0.755E-01, 0.126E-01]  d Ewald  =-0.3148323E-01-0.766E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.632734  see above
  kinetic energy EKIN   =        10.901803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.71 K)
  nose potential ES     =       -12.621042
  nose kinetic   EPS    =         0.002085
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349888 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3736: real time    0.6078
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        803.55        796.84

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0901: real time    6.7936


--------------------------------------- Iteration   1800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1282
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5361: real time    1.5364
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7114: real time    1.7587

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4132070E-01  (-0.8908162E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0701282 magnetization 

  free energy =  -0.459591413051E+03  energy without entropy=  -0.459337817583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1194: real time    0.1387
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0581: real time    1.0587
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2696: real time    1.2916

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7073200E-05  (-0.7043291E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0701345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149

  free energy =  -0.459591420124E+03  energy without entropy=  -0.459337823386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1059: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9099: real time    0.9101
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0439: real time    1.0578

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.2542674E-07  (-0.1453019E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0701345 magnetization 

  free energy =  -0.459591420149E+03  energy without entropy=  -0.459337824259E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.14402  -628.38160  -622.69428     0.62596     1.25123     4.33932
  Hartree     7.58050     5.41675     6.25460     0.80999    -0.03034     1.48885
  E(xc)    -439.91042  -439.93834  -439.82874     0.00779    -0.02435    -0.03420
  Local      15.53063    20.13775    19.90662    -1.98089    -0.44171    -3.74902
  n-local   378.67229   378.67229   378.67229     0.00000     0.00000     0.00000
  augment    17.22109    17.22109    17.22109     0.00000     0.00000     0.00000
  Kinetic   622.43024   624.93476   620.53596    -0.70794     0.49230     0.94389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46882    10.15121    12.15604    -1.24510     1.24712     2.98883
  in kB       3.28720     3.18747     3.81699    -0.39096     0.39160     0.93849
  external pressure =        3.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.71 kB
  Total+kin.     5.704       5.816       5.597      -0.580       0.309       0.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.59142015 eV

  energy  without entropy=     -459.33782426  energy(sigma->0) =     -459.46462220
 
 d Force =-0.4132040E-01[-0.619E-01,-0.207E-01]  d Energy =-0.4131363E-01-0.678E-05
 d Force =-0.2670541E-01[-0.704E-01, 0.170E-01]  d Ewald  =-0.2670524E-01-0.172E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.591420  see above
  kinetic energy EKIN   =        10.808487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.81 K)
  nose potential ES     =       -12.574183
  nose kinetic   EPS    =         0.007840
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349275 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3742: real time    0.6003
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        803.67        796.45

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time    6.0110: real time    6.4362


--------------------------------------- Iteration   1801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1181
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5460: real time    1.5462
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7211: real time    1.7583

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3998839E-01  (-0.8749786E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0702377 magnetization 

  free energy =  -0.459551431734E+03  energy without entropy=  -0.459298436950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1227
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0713: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2670: real time    1.2891

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8077739E-05  (-0.8031000E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0702478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6522
  0.6522

  free energy =  -0.459551439812E+03  energy without entropy=  -0.459298437875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1060: real time    0.1229
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9794: real time    0.9796
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1140: real time    1.1309

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.2432080E-07  (-0.1812944E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0702478 magnetization 

  free energy =  -0.459551439836E+03  energy without entropy=  -0.459298442355E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.05387  -628.41017  -622.73513     0.61848     1.25651     4.43454
  Hartree     7.57656     5.45235     6.20542     0.79666    -0.04880     1.53525
  E(xc)    -439.91122  -439.94864  -439.83641     0.00729    -0.02491    -0.03358
  Local      15.54157    20.02444    20.00696    -1.94616    -0.40148    -3.85369
  n-local   378.69944   378.69944   378.69944     0.00000     0.00000     0.00000
  augment    17.22192    17.22192    17.22192     0.00000     0.00000     0.00000
  Kinetic   622.32549   625.04854   620.58074    -0.68699     0.50847     0.91186
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.48842    10.17639    12.23145    -1.21071     1.28979     2.99437
  in kB       3.29336     3.19538     3.84067    -0.38016     0.40499     0.94023
  external pressure =        3.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.70 kB
  Total+kin.     5.677       5.801       5.608      -0.560       0.309       0.851


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.55143984 eV

  energy  without entropy=     -459.29844236  energy(sigma->0) =     -459.42494110
 
 d Force =-0.3999185E-01[-0.604E-01,-0.196E-01]  d Energy =-0.3998031E-01-0.115E-04
 d Force =-0.2073432E-01[-0.640E-01, 0.226E-01]  d Ewald  =-0.2073392E-01-0.396E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.551440  see above
  kinetic energy EKIN   =        10.685563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.99 K)
  nose potential ES     =       -12.498892
  nose kinetic   EPS    =         0.016270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348499 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3795: real time    0.6122
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        804.14        796.72

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0812: real time    6.5127


--------------------------------------- Iteration   1802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5522: real time    1.5524
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7274: real time    1.7663

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3792881E-01  (-0.8451234E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0703352 magnetization 

  free energy =  -0.459513511007E+03  energy without entropy=  -0.459261172679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0625: real time    1.0627
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8628276E-05  (-0.8591135E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0703475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  0.5853

  free energy =  -0.459513519635E+03  energy without entropy=  -0.459261179407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9975: real time    0.9982
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1244: real time    1.1408

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4549656E-07  (-0.1786351E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0703475 magnetization 

  free energy =  -0.459513519680E+03  energy without entropy=  -0.459261179837E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.98017  -628.44194  -622.76367     0.61202     1.25857     4.52261
  Hartree     7.57004     5.48057     6.16142     0.78382    -0.06693     1.57710
  E(xc)    -439.91226  -439.95864  -439.84444     0.00678    -0.02549    -0.03291
  Local      15.56773    19.92817    20.08983    -1.91661    -0.36486    -3.94695
  n-local   378.72338   378.72338   378.72338     0.00000     0.00000     0.00000
  augment    17.22266    17.22266    17.22266     0.00000     0.00000     0.00000
  Kinetic   622.22062   625.15797   620.62421    -0.66744     0.52225     0.87763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.50052    10.20069    12.30189    -1.18144     1.32355     2.99748
  in kB       3.29716     3.20301     3.86279    -0.37097     0.41559     0.94121
  external pressure =        3.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.68 kB
  Total+kin.     5.641       5.778       5.616      -0.540       0.307       0.855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.51351968 eV

  energy  without entropy=     -459.26117984  energy(sigma->0) =     -459.38734976
 
 d Force =-0.3793156E-01[-0.580E-01,-0.178E-01]  d Energy =-0.3792016E-01-0.114E-04
 d Force =-0.1339685E-01[-0.561E-01, 0.293E-01]  d Ewald  =-0.1339635E-01-0.494E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.513520  see above
  kinetic energy EKIN   =        10.537984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.41 K)
  nose potential ES     =       -12.398201
  nose kinetic   EPS    =         0.026155
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347582 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5943
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.63        796.56

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0925: real time    6.4972


--------------------------------------- Iteration   1803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1232
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5408: real time    1.5410
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7171: real time    1.7583

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3507582E-01  (-0.8034886E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0704132 magnetization 

  free energy =  -0.459478443818E+03  energy without entropy=  -0.459226820355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0587: real time    1.0591
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9376676E-05  (-0.9340389E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0704307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  0.6497

  free energy =  -0.459478453194E+03  energy without entropy=  -0.459226824930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9544: real time    0.9547
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0810: real time    1.0992

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5543734E-07  (-0.1828246E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0704307 magnetization 

  free energy =  -0.459478453250E+03  energy without entropy=  -0.459226828204E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.92367  -628.47729  -622.78026     0.60711     1.25743     4.60320
  Hartree     7.55888     5.50227     6.12267     0.77142    -0.08453     1.61437
  E(xc)    -439.91320  -439.96797  -439.85236     0.00629    -0.02605    -0.03224
  Local      15.61146    19.84935    20.15543    -1.89173    -0.33247    -4.02890
  n-local   378.73884   378.73884   378.73884     0.00000     0.00000     0.00000
  augment    17.22329    17.22329    17.22329     0.00000     0.00000     0.00000
  Kinetic   622.11649   625.26101   620.66583    -0.64924     0.53378     0.84188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.50059    10.21801    12.36195    -1.15615     1.34816     2.99830
  in kB       3.29718     3.20845     3.88165    -0.36303     0.42332     0.94147
  external pressure =        3.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.65 kB
  Total+kin.     5.594       5.746       5.619      -0.520       0.303       0.859


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.47845325 eV

  energy  without entropy=     -459.22682820  energy(sigma->0) =     -459.35264073
 
 d Force =-0.3507750E-01[-0.549E-01,-0.152E-01]  d Energy =-0.3506643E-01-0.111E-04
 d Force =-0.4564036E-02[-0.467E-01, 0.375E-01]  d Ewald  =-0.4563593E-02-0.443E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.478453  see above
  kinetic energy EKIN   =        10.371439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.24 K)
  nose potential ES     =       -12.275747
  nose kinetic   EPS    =         0.036203
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346559 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.5750
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        803.40        795.90

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0333: real time    6.4214


--------------------------------------- Iteration   1804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5632: real time    1.5636
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7376: real time    1.7774

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3145886E-01  (-0.7966803E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0704796 magnetization 

  free energy =  -0.459446994337E+03  energy without entropy=  -0.459196133616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0479: real time    1.0482
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2392: real time    1.2567

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1113788E-04  (-0.1112525E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0704996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782

  free energy =  -0.459447005474E+03  energy without entropy=  -0.459196145025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9841: real time    0.9845
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1111: real time    1.1333

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8084271E-07  (-0.1945616E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0704996 magnetization 

  free energy =  -0.459447005555E+03  energy without entropy=  -0.459196144442E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2155: real time    0.2156
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.88493  -628.51665  -622.78546     0.60423     1.25308     4.67605
  Hartree     7.54464     5.51585     6.08898     0.75946    -0.10144     1.64663
  E(xc)    -439.91314  -439.97633  -439.85981     0.00588    -0.02658    -0.03160
  Local      15.67102    19.79085    20.20444    -1.87073    -0.30472    -4.09941
  n-local   378.75287   378.75287   378.75287     0.00000     0.00000     0.00000
  augment    17.22380    17.22380    17.22380     0.00000     0.00000     0.00000
  Kinetic   622.01428   625.35525   620.70552    -0.63288     0.54332     0.80549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.49704    10.23414    12.41884    -1.13405     1.36366     2.99715
  in kB       3.29607     3.21351     3.89951    -0.35609     0.42819     0.94110
  external pressure =        3.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.62 kB
  Total+kin.     5.542       5.709       5.620      -0.500       0.297       0.861


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.44700556 eV

  energy  without entropy=     -459.19614444  energy(sigma->0) =     -459.32157500
 
 d Force =-0.3148065E-01[-0.510E-01,-0.119E-01]  d Energy =-0.3144769E-01-0.330E-04
 d Force = 0.5822624E-02[-0.356E-01, 0.472E-01]  d Ewald  = 0.5822961E-02-0.337E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.447006  see above
  kinetic energy EKIN   =        10.191948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.66 K)
  nose potential ES     =       -12.135640
  nose kinetic   EPS    =         0.045210
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345487 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3805: real time    0.6051
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        803.48        795.27

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.0849: real time    6.4981


--------------------------------------- Iteration   1805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1210
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5121: real time    1.5123
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6865: real time    1.7274

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.2704560E-01  (-0.6944391E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0705334 magnetization 

  free energy =  -0.459419959872E+03  energy without entropy=  -0.459169910593E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1955: real time    0.2115
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0479: real time    1.0481
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3354: real time    1.3530

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7180049E-05  (-0.7154173E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0705534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.459419967052E+03  energy without entropy=  -0.459169909168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1312: real time    0.1737
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9067: real time    0.9070
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0664: real time    1.1092

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3220794E-07  (-0.1481213E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0705534 magnetization 

  free energy =  -0.459419967084E+03  energy without entropy=  -0.459169914520E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1247: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.86427  -628.56044  -622.78009     0.60372     1.24549     4.74093
  Hartree     7.52500     5.52240     6.05999     0.74773    -0.11752     1.67397
  E(xc)    -439.91131  -439.98336  -439.86643     0.00547    -0.02709    -0.03099
  Local      15.74878    19.75241    20.23814    -1.85281    -0.28192    -4.15892
  n-local   378.75803   378.75803   378.75803     0.00000     0.00000     0.00000
  augment    17.22419    17.22419    17.22419     0.00000     0.00000     0.00000
  Kinetic   621.91439   625.43938   620.74257    -0.61801     0.55109     0.76910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.48332    10.24112    12.46491    -1.11390     1.37005     2.99408
  in kB       3.29176     3.21571     3.91398    -0.34976     0.43020     0.94014
  external pressure =        3.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.59 kB
  Total+kin.     5.483       5.666       5.619      -0.480       0.290       0.863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.41996708 eV

  energy  without entropy=     -459.16991452  energy(sigma->0) =     -459.29494080
 
 d Force =-0.2705139E-01[-0.462E-01,-0.790E-02]  d Energy =-0.2703847E-01-0.129E-04
 d Force = 0.1775723E-01[-0.230E-01, 0.585E-01]  d Ewald  = 0.1775752E-01-0.291E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1942


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.419967  see above
  kinetic energy EKIN   =        10.005727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.87 K)
  nose potential ES     =       -11.982305
  nose kinetic   EPS    =         0.052185
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344360 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.5727
    FEWALD:  cpu time    0.0233: real time    0.0238

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        802.73        795.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.0899: real time    6.4797


--------------------------------------- Iteration   1806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5506: real time    1.5516
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7253: real time    1.7661

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2184697E-01  (-0.6629535E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0705675 magnetization 

  free energy =  -0.459398120081E+03  energy without entropy=  -0.459148910275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0474: real time    1.0476
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2313: real time    1.2556

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6173329E-05  (-0.6158498E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0705858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7515
  0.7515

  free energy =  -0.459398126254E+03  energy without entropy=  -0.459148918155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1132
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8954: real time    0.8957
       DOS:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0225: real time    1.0395

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1383114E-07  (-0.1263431E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0705858 magnetization 

  free energy =  -0.459398126268E+03  energy without entropy=  -0.459148917381E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.86180  -628.60908  -622.76511     0.60588     1.23461     4.79766
  Hartree     7.50218     5.52027     6.03537     0.73624    -0.13270     1.69643
  E(xc)    -439.90768  -439.98850  -439.87188     0.00509    -0.02759    -0.03045
  Local      15.84229    19.73644    20.25785    -1.83705    -0.26432    -4.20791
  n-local   378.76030   378.76030   378.76030     0.00000     0.00000     0.00000
  augment    17.22441    17.22441    17.22441     0.00000     0.00000     0.00000
  Kinetic   621.81696   625.51207   620.77674    -0.60507     0.55743     0.73339
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46517    10.24443    12.50620    -1.09492     1.36744     2.98911
  in kB       3.28606     3.21675     3.92694    -0.34380     0.42938     0.93858
  external pressure =        3.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.55 kB
  Total+kin.     5.422       5.619       5.617      -0.459       0.281       0.864


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.39812627 eV

  energy  without entropy=     -459.14891738  energy(sigma->0) =     -459.27352182
 
 d Force =-0.2182807E-01[-0.407E-01,-0.299E-02]  d Energy =-0.2184082E-01 0.127E-04
 d Force = 0.3118940E-01[-0.880E-02, 0.712E-01]  d Ewald  = 0.3118958E-01-0.180E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.398126  see above
  kinetic energy EKIN   =         9.818811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.07 K)
  nose potential ES     =       -11.820336
  nose kinetic   EPS    =         0.056445
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343206 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3790: real time    0.5809
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        803.01        795.59

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9558: real time    6.3685


--------------------------------------- Iteration   1807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.3136: real time    1.3138
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4881: real time    1.5278

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.1590488E-01  (-0.6204457E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0705704 magnetization 

  free energy =  -0.459382221376E+03  energy without entropy=  -0.459133880619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1099: real time    0.1279
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0507: real time    1.0510
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2723

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3006674E-05  (-0.2950079E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0705898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.459382224382E+03  energy without entropy=  -0.459133878650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1061: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8209: real time    0.8214
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9555: real time    0.9705

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.5616766E-07  (-0.7841081E-07)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0705898 magnetization 

  free energy =  -0.459382224326E+03  energy without entropy=  -0.459133883007E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2263: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -622.87743  -628.66293  -622.74164     0.61084     1.22039     4.84609
  Hartree     7.47396     5.51089     6.01420     0.72480    -0.14672     1.71378
  E(xc)    -439.90294  -439.99101  -439.87576     0.00474    -0.02810    -0.02999
  Local      15.95385    19.74189    20.26578    -1.82259    -0.25217    -4.24646
  n-local   378.75503   378.75503   378.75503     0.00000     0.00000     0.00000
  augment    17.22441    17.22441    17.22441     0.00000     0.00000     0.00000
  Kinetic   621.72134   625.57253   620.80756    -0.59362     0.56250     0.69884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.43673    10.23933    12.53808    -1.07583     1.35589     2.98226
  in kB       3.27713     3.21514     3.93695    -0.33781     0.42575     0.93643
  external pressure =        3.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.51 kB
  Total+kin.     5.357       5.569       5.615      -0.439       0.271       0.864


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.38222433 eV

  energy  without entropy=     -459.13388301  energy(sigma->0) =     -459.25805367
 
 d Force =-0.1590364E-01[-0.344E-01, 0.258E-02]  d Energy =-0.1590194E-01-0.170E-05
 d Force = 0.4601204E-01[ 0.672E-02, 0.853E-01]  d Ewald  = 0.4601210E-01-0.598E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.382224  see above
  kinetic energy EKIN   =         9.636812
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.41 K)
  nose potential ES     =       -11.654344
  nose kinetic   EPS    =         0.057662
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342095 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.6111
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        802.19        795.51

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.6708: real time    6.0879


--------------------------------------- Iteration   1808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1672: real time    1.1676
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3425: real time    1.3853

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.9253180E-02  (-0.5981091E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0705396 magnetization 

  free energy =  -0.459372971202E+03  energy without entropy=  -0.459125509367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1268
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0913: real time    1.0917
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2867: real time    1.3118

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2495391E-05  (-0.2466801E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0705554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.459372973698E+03  energy without entropy=  -0.459125512584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1274
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8263: real time    0.8265
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9584: real time    0.9820

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.5315906E-07  (-0.6311388E-07)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0705554 magnetization 

  free energy =  -0.459372973645E+03  energy without entropy=  -0.459125511780E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0659
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2252: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -622.91086  -628.72231  -622.71090     0.61869     1.20273     4.88610
  Hartree     7.44172     5.49291     5.99646     0.71328    -0.15970     1.72607
  E(xc)    -439.89786  -439.99024  -439.87766     0.00444    -0.02867    -0.02964
  Local      16.08181    19.77041    20.26312    -1.80848    -0.24527    -4.27501
  n-local   378.74143   378.74143   378.74143     0.00000     0.00000     0.00000
  augment    17.22410    17.22410    17.22410     0.00000     0.00000     0.00000
  Kinetic   621.62685   625.62006   620.83508    -0.58381     0.56659     0.66602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39570    10.22487    12.56013    -1.05587     1.33568     2.97354
  in kB       3.26424     3.21061     3.94388    -0.33154     0.41940     0.93369
  external pressure =        3.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.47 kB
  Total+kin.     5.289       5.517       5.612      -0.419       0.259       0.863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.37297364 eV

  energy  without entropy=     -459.12551178  energy(sigma->0) =     -459.24924271
 
 d Force =-0.9268723E-02[-0.274E-01, 0.884E-02]  d Energy =-0.9250681E-02-0.180E-04
 d Force = 0.6207750E-01[ 0.234E-01, 0.101E+00]  d Ewald  = 0.6207753E-01-0.321E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2232


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.372974  see above
  kinetic energy EKIN   =         9.464873
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.07 K)
  nose potential ES     =       -11.488820
  nose kinetic   EPS    =         0.055862
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341059 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3731: real time    0.5811
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        802.54        795.82

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.5581: real time    5.9903


--------------------------------------- Iteration   1809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1868
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.3554: real time    1.3563
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5302: real time    1.6420

 eigenvalue-minimisations  :   748
 total energy-change (2. order) : 0.2067648E-02  (-0.5861317E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0704649 magnetization 

  free energy =  -0.459370906050E+03  energy without entropy=  -0.459124326032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0566: real time    1.0600
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2407: real time    1.2612

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3551661E-05  (-0.3544497E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0704833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  0.6986

  free energy =  -0.459370909601E+03  energy without entropy=  -0.459124325485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1239
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8564: real time    0.8573
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9876: real time    1.0105

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.7580638E-09  (-0.7685265E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0704833 magnetization 

  free energy =  -0.459370909601E+03  energy without entropy=  -0.459124328791E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3273: real time    0.8067
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.96163  -628.78749  -622.67416     0.62939     1.18153     4.91754
  Hartree     7.40410     5.46782     5.98116     0.70156    -0.17154     1.73354
  E(xc)    -439.89252  -439.98600  -439.87731     0.00419    -0.02929    -0.02934
  Local      16.22727    19.82050    20.25232    -1.79397    -0.24354    -4.29413
  n-local   378.72188   378.72188   378.72188     0.00000     0.00000     0.00000
  augment    17.22349    17.22349    17.22349     0.00000     0.00000     0.00000
  Kinetic   621.53269   625.65478   620.85900    -0.57510     0.57000     0.63524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.34378    10.20348    12.57489    -1.03393     1.30716     2.96286
  in kB       3.24794     3.20389     3.94851    -0.32465     0.41045     0.93034
  external pressure =        3.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.43 kB
  Total+kin.     5.219       5.465       5.611      -0.398       0.246       0.861


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.37090960 eV

  energy  without entropy=     -459.12432879  energy(sigma->0) =     -459.24761920
 
 d Force =-0.2077934E-02[-0.199E-01, 0.158E-01]  d Energy =-0.2064044E-02-0.139E-04
 d Force = 0.7920838E-01[ 0.412E-01, 0.117E+00]  d Ewald  = 0.7920806E-01 0.322E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.370910  see above
  kinetic energy EKIN   =         9.307425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.18 K)
  nose potential ES     =       -11.328008
  nose kinetic   EPS    =         0.051389
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340103 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.5667
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        803.63        795.27

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.7323: real time    7.2658


--------------------------------------- Iteration   1810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4037: real time    1.4041
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0581: real time    0.0585
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5773: real time    1.6170

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.5583836E-02  (-0.5749397E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0703555 magnetization 

  free energy =  -0.459376493437E+03  energy without entropy=  -0.459130777804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2839

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3978298E-05  (-0.3920267E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0703701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5882
  0.5882

  free energy =  -0.459376497416E+03  energy without entropy=  -0.459130787066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1127
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8183: real time    0.8186
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9427: real time    0.9593

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4423282E-07  (-0.9512817E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0703701 magnetization 

  free energy =  -0.459376497371E+03  energy without entropy=  -0.459130784595E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.02910  -628.85863  -622.63273     0.64284     1.15668     4.94028
  Hartree     7.36265     5.43433     5.96819     0.68950    -0.18224     1.73612
  E(xc)    -439.88614  -439.97872  -439.87462     0.00395    -0.02999    -0.02904
  Local      16.38796    19.89353    20.23488    -1.77827    -0.24680    -4.30399
  n-local   378.69252   378.69252   378.69252     0.00000     0.00000     0.00000
  augment    17.22256    17.22256    17.22256     0.00000     0.00000     0.00000
  Kinetic   621.43817   625.67647   620.87957    -0.56753     0.57309     0.60690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.27714    10.17056    12.57888    -1.00951     1.27073     2.95027
  in kB       3.22702     3.19355     3.94976    -0.31698     0.39901     0.92638
  external pressure =        3.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      5.39 kB
  Total+kin.     5.149       5.413       5.610      -0.377       0.231       0.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.37649737 eV

  energy  without entropy=     -459.13078460  energy(sigma->0) =     -459.25364098
 
 d Force = 0.5573131E-02[-0.120E-01, 0.231E-01]  d Energy = 0.5587771E-02-0.146E-04
 d Force = 0.9717919E-01[ 0.597E-01, 0.135E+00]  d Ewald  = 0.9717877E-01 0.424E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.376497  see above
  kinetic energy EKIN   =         9.168204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.85 K)
  nose potential ES     =       -11.175791
  nose kinetic   EPS    =         0.044831
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339254 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3800: real time    0.5936
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        804.26        795.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.7761: real time    6.1837


--------------------------------------- Iteration   1811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4211: real time    1.4215
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5959: real time    1.6366

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1360636E-01  (-0.5623422E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0702009 magnetization 

  free energy =  -0.459390103773E+03  energy without entropy=  -0.459145232931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3431810E-05  (-0.3411344E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0702123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  0.6869

  free energy =  -0.459390107205E+03  energy without entropy=  -0.459145235577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8184: real time    0.8186
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9453: real time    0.9598

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.5766651E-08  (-0.6788055E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0702123 magnetization 

  free energy =  -0.459390107199E+03  energy without entropy=  -0.459145237907E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.11248  -628.93584  -622.58791     0.65885     1.12804     4.95416
  Hartree     7.31565     5.39416     5.95665     0.67690    -0.19188     1.73392
  E(xc)    -439.87776  -439.96912  -439.86968     0.00369    -0.03076    -0.02871
  Local      16.56490    19.98759    20.21317    -1.76070    -0.25464    -4.30496
  n-local   378.65669   378.65669   378.65669     0.00000     0.00000     0.00000
  augment    17.22129    17.22129    17.22129     0.00000     0.00000     0.00000
  Kinetic   621.34248   625.68529   620.89653    -0.56049     0.57617     0.58123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19927    10.12857    12.57523    -0.98175     1.22694     2.93564
  in kB       3.20257     3.18036     3.94862    -0.30827     0.38526     0.92179
  external pressure =        3.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.35 kB
  Total+kin.     5.079       5.361       5.612      -0.356       0.215       0.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.39010720 eV

  energy  without entropy=     -459.14523791  energy(sigma->0) =     -459.26767255
 
 d Force = 0.1359136E-01[-0.376E-02, 0.309E-01]  d Energy = 0.1360983E-01-0.185E-04
 d Force = 0.1157675E+00[ 0.787E-01, 0.153E+00]  d Ewald  = 0.1157665E+00 0.104E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.390107  see above
  kinetic energy EKIN   =         9.050245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.19 K)
  nose potential ES     =       -11.035608
  nose kinetic   EPS    =         0.036934
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338536 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.6057
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        803.83        795.74

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.7862: real time    6.1889


--------------------------------------- Iteration   1812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1289
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4691: real time    1.4693
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6452: real time    1.6928

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.2179940E-01  (-0.5624451E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0700018 magnetization 

  free energy =  -0.459411906603E+03  energy without entropy=  -0.459167840276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1077: real time    0.1372
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0691: real time    1.0696
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2681: real time    1.2996

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4018355E-05  (-0.3951636E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0700105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5637
  0.5637

  free energy =  -0.459411910621E+03  energy without entropy=  -0.459167847213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8264: real time    0.8274
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9522: real time    0.9714

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2942352E-07  (-0.8795543E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0700105 magnetization 

  free energy =  -0.459411910592E+03  energy without entropy=  -0.459167844962E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2256: real time    0.2261
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.21083  -629.01912  -622.54099     0.67716     1.09550     4.95899
  Hartree     7.26479     5.34609     5.94635     0.66364    -0.20043     1.72697
  E(xc)    -439.86690  -439.95776  -439.86262     0.00343    -0.03158    -0.02838
  Local      16.75549    20.10365    20.18886    -1.74064    -0.26667    -4.29717
  n-local   378.61084   378.61084   378.61084     0.00000     0.00000     0.00000
  augment    17.21967    17.21967    17.21967     0.00000     0.00000     0.00000
  Kinetic   621.24504   625.68152   620.90997    -0.55394     0.57957     0.55847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10659    10.07339    12.56056    -0.95036     1.17640     2.91887
  in kB       3.17346     3.16304     3.94401    -0.29841     0.36939     0.91653
  external pressure =        3.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      5.31 kB
  Total+kin.     5.009       5.310       5.615      -0.334       0.199       0.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.41191059 eV

  energy  without entropy=     -459.16784496  energy(sigma->0) =     -459.28987778
 
 d Force = 0.2179141E-01[ 0.461E-02, 0.390E-01]  d Energy = 0.2180339E-01-0.120E-04
 d Force = 0.1347184E+00[ 0.980E-01, 0.171E+00]  d Ewald  = 0.1347166E+00 0.172E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2160


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.411911  see above
  kinetic energy EKIN   =         8.955819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.25 K)
  nose potential ES     =       -10.910369
  nose kinetic   EPS    =         0.028508
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337952 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3739: real time    0.5987
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6396.33 KBytes
  max/ min on nodes  :        804.06        795.43

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.8318: real time    6.2868


--------------------------------------- Iteration   1813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1348
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4955: real time    1.4957
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6705: real time    1.7256

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.3008800E-01  (-0.5648279E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0697621 magnetization 

  free energy =  -0.459441998624E+03  energy without entropy=  -0.459198688923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0687: real time    1.0689
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5277086E-05  (-0.5260064E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0697667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713

  free energy =  -0.459442003901E+03  energy without entropy=  -0.459198689027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.8356: real time    0.8357
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9638: real time    0.9795

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1849548E-07  (-0.9639439E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0697667 magnetization 

  free energy =  -0.459442003919E+03  energy without entropy=  -0.459198692438E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0609
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.32309  -629.10840  -622.49322     0.69747     1.05893     4.95458
  Hartree     7.20883     5.29185     5.93635     0.64959    -0.20797     1.71547
  E(xc)    -439.85387  -439.94484  -439.85358     0.00320    -0.03246    -0.02813
  Local      16.96018    20.23936    20.16422    -1.71770    -0.28230    -4.28094
  n-local   378.55382   378.55382   378.55382     0.00000     0.00000     0.00000
  augment    17.21770    17.21770    17.21770     0.00000     0.00000     0.00000
  Kinetic   621.14499   625.66586   620.91993    -0.54727     0.58350     0.53863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99707    10.00386    12.53373    -0.91472     1.11970     2.89962
  in kB       3.13908     3.14121     3.93558    -0.28722     0.35159     0.91048
  external pressure =        3.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      5.27 kB
  Total+kin.     4.939       5.259       5.619      -0.312       0.181       0.842


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.44200392 eV

  energy  without entropy=     -459.19869244  energy(sigma->0) =     -459.32034818
 
 d Force = 0.3007383E-01[ 0.130E-01, 0.471E-01]  d Energy = 0.3009333E-01-0.195E-04
 d Force = 0.1537718E+00[ 0.117E+00, 0.190E+00]  d Ewald  = 0.1537693E+00 0.243E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.442004  see above
  kinetic energy EKIN   =         8.886549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.10 K)
  nose potential ES     =       -10.802404
  nose kinetic   EPS    =         0.020330
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337529 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5996
    FEWALD:  cpu time    0.0234: real time    0.0247

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        804.92        795.35

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.8818: real time    6.3196


--------------------------------------- Iteration   1814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1361
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.3752: real time    1.3756
       DOS:  cpu time    0.0024: real time    0.0054
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0043: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.5503: real time    1.6241

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.3834820E-01  (-0.5371857E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0694799 magnetization 

  free energy =  -0.459480352099E+03  energy without entropy=  -0.459237731895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1032: real time    0.1614
    SETDIJ:  cpu time    0.0261: real time    0.0292
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.3141

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3172646E-05  (-0.3136392E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0694816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.459480355272E+03  energy without entropy=  -0.459237736627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8267: real time    0.8269
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9533: real time    0.9711

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1699163E-07  (-0.6988947E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0694816 magnetization 

  free energy =  -0.459480355255E+03  energy without entropy=  -0.459237734848E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3336: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.44807  -629.20350  -622.44582     0.71942     1.01821     4.94070
  Hartree     7.14912     5.23045     5.92687     0.63463    -0.21452     1.69941
  E(xc)    -439.83935  -439.93014  -439.84272     0.00303    -0.03340    -0.02801
  Local      17.17675    20.39495    20.14026    -1.69143    -0.30102    -4.25614
  n-local   378.49616   378.49616   378.49616     0.00000     0.00000     0.00000
  augment    17.21541    17.21541    17.21541     0.00000     0.00000     0.00000
  Kinetic   621.04162   625.63901   620.92688    -0.54044     0.58817     0.52178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88015     9.93085    12.50556    -0.87479     1.05745     2.87773
  in kB       3.10236     3.11828     3.92674    -0.27468     0.33204     0.90361
  external pressure =        3.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      5.24 kB
  Total+kin.     4.873       5.213       5.628      -0.289       0.162       0.835


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.48035525 eV

  energy  without entropy=     -459.23773485  energy(sigma->0) =     -459.35904505
 
 d Force = 0.3834449E-01[ 0.214E-01, 0.553E-01]  d Energy = 0.3835134E-01-0.684E-05
 d Force = 0.1726825E+00[ 0.136E+00, 0.209E+00]  d Ewald  = 0.1726793E+00 0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.3051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.480355  see above
  kinetic energy EKIN   =         8.843455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.76 K)
  nose potential ES     =       -10.713425
  nose kinetic   EPS    =         0.013069
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337256 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5977
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        804.77        795.74

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.7518: real time    6.3233


--------------------------------------- Iteration   1815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1313
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4053: real time    1.4056
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5809: real time    1.6329

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.4643377E-01  (-0.5356501E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0691609 magnetization 

  free energy =  -0.459526789037E+03  energy without entropy=  -0.459284787884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1115
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0714: real time    1.0717
       DOS:  cpu time    0.0023: real time    0.0612
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.3327

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3439692E-05  (-0.3403719E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0691615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.5829

  free energy =  -0.459526792477E+03  energy without entropy=  -0.459284788079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1770
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8393: real time    0.8397
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    1.0466

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3430614E-08  (-0.6863195E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0691615 magnetization 

  free energy =  -0.459526792480E+03  energy without entropy=  -0.459284790557E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.58443  -629.30417  -622.39996     0.74266     0.97324     4.91707
  Hartree     7.08485     5.16383     5.91683     0.61873    -0.22010     1.67896
  E(xc)    -439.82382  -439.91338  -439.83029     0.00295    -0.03442    -0.02805
  Local      17.40504    20.56757    20.11924    -1.66167    -0.32220    -4.22289
  n-local   378.41942   378.41942   378.41942     0.00000     0.00000     0.00000
  augment    17.21283    17.21283    17.21283     0.00000     0.00000     0.00000
  Kinetic   620.93426   625.60188   620.93115    -0.53300     0.59378     0.50780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73665     9.83649    12.45774    -0.83034     0.99030     2.85289
  in kB       3.05730     3.08865     3.91172    -0.26073     0.31095     0.89581
  external pressure =        3.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      5.20 kB
  Total+kin.     4.804       5.165       5.637      -0.266       0.143       0.826


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.52679248 eV

  energy  without entropy=     -459.28479056  energy(sigma->0) =     -459.40579152
 
 d Force = 0.4642661E-01[ 0.294E-01, 0.634E-01]  d Energy = 0.4643723E-01-0.106E-04
 d Force = 0.1911812E+00[ 0.155E+00, 0.228E+00]  d Ewald  = 0.1911775E+00 0.370E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.526792  see above
  kinetic energy EKIN   =         8.826907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.25 K)
  nose potential ES     =       -10.644494
  nose kinetic   EPS    =         0.007224
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337155 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5921
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        805.35        795.39

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.7932: real time    6.3332


--------------------------------------- Iteration   1816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1371
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4914: real time    1.4918
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6699: real time    1.7243

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.5425037E-01  (-0.5502259E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0688149 magnetization 

  free energy =  -0.459581042844E+03  energy without entropy=  -0.459339570501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0700: real time    1.0709
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5199119E-05  (-0.5152925E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0688112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.5845

  free energy =  -0.459581048044E+03  energy without entropy=  -0.459339580992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8655: real time    0.8665
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9798: real time    1.0055

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1210356E-07  (-0.1015749E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0688112 magnetization 

  free energy =  -0.459581048056E+03  energy without entropy=  -0.459339577947E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.73075  -629.41007  -622.35674     0.76678     0.92394     4.88341
  Hartree     7.01739     5.09112     5.90643     0.60179    -0.22489     1.65413
  E(xc)    -439.80725  -439.89460  -439.81659     0.00297    -0.03552    -0.02823
  Local      17.64246    20.75720    20.10201    -1.62814    -0.34500    -4.18104
  n-local   378.34538   378.34538   378.34538     0.00000     0.00000     0.00000
  augment    17.21000    17.21000    17.21000     0.00000     0.00000     0.00000
  Kinetic   620.82242   625.55524   620.93328    -0.52484     0.60054     0.49673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58816     9.74279    12.41228    -0.78144     0.91907     2.82500
  in kB       3.01068     3.05923     3.89745    -0.24537     0.28859     0.88705
  external pressure =        3.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      5.17 kB
  Total+kin.     4.739       5.123       5.651      -0.243       0.123       0.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.58104806 eV

  energy  without entropy=     -459.33957795  energy(sigma->0) =     -459.46031300
 
 d Force = 0.5425419E-01[ 0.373E-01, 0.712E-01]  d Energy = 0.5425558E-01-0.138E-05
 d Force = 0.2089973E+00[ 0.172E+00, 0.246E+00]  d Ewald  = 0.2089926E+00 0.474E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.581048  see above
  kinetic energy EKIN   =         8.836769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.55 K)
  nose potential ES     =       -10.596021
  nose kinetic   EPS    =         0.003086
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337214 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5745
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6396.60 KBytes
  max/ min on nodes  :        805.94        795.78

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8928: real time    6.3041


--------------------------------------- Iteration   1817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4558: real time    1.4560
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6310: real time    1.6738

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.6175064E-01  (-0.5457254E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0684386 magnetization 

  free energy =  -0.459642798683E+03  energy without entropy=  -0.459401765135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1083
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0588: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2608

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4375189E-05  (-0.4360155E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0684305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6954
  0.6954

  free energy =  -0.459642803058E+03  energy without entropy=  -0.459401767098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1058
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8405: real time    0.8410
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9645: real time    0.9758

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3649711E-07  (-0.7484229E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0684305 magnetization 

  free energy =  -0.459642803095E+03  energy without entropy=  -0.459401769315E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.88549  -629.52075  -622.31720     0.79142     0.87027     4.83942
  Hartree     6.94600     5.01428     5.89474     0.58374    -0.22893     1.62499
  E(xc)    -439.78923  -439.87422  -439.80188     0.00306    -0.03666    -0.02850
  Local      17.88854    20.96081    20.09039    -1.59081    -0.36872    -4.13049
  n-local   378.26434   378.26434   378.26434     0.00000     0.00000     0.00000
  augment    17.20691    17.20691    17.20691     0.00000     0.00000     0.00000
  Kinetic   620.70577   625.50002   620.93365    -0.51552     0.60865     0.48837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42534     9.63992    12.35947    -0.72811     0.84461     2.79378
  in kB       2.95955     3.02693     3.88087    -0.22863     0.26521     0.87725
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      5.14 kB
  Total+kin.     4.676       5.084       5.668      -0.218       0.102       0.805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.64280309 eV

  energy  without entropy=     -459.40176932  energy(sigma->0) =     -459.52228621
 
 d Force = 0.6178419E-01[ 0.448E-01, 0.788E-01]  d Energy = 0.6175504E-01 0.292E-04
 d Force = 0.2258825E+00[ 0.189E+00, 0.263E+00]  d Ewald  = 0.2258768E+00 0.564E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.642803  see above
  kinetic energy EKIN   =         8.872430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.66 K)
  nose potential ES     =       -10.567761
  nose kinetic   EPS    =         0.000725
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337410 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5970
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        806.80        795.55

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8204: real time    6.2201


--------------------------------------- Iteration   1818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1243
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4403: real time    1.4407
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6159: real time    1.6605

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.6883838E-01  (-0.5153010E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0680314 magnetization 

  free energy =  -0.459711641441E+03  energy without entropy=  -0.459470938208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1145: real time    0.2464
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2776: real time    1.4113

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4012184E-05  (-0.3955305E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0680168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5496
  0.5496

  free energy =  -0.459711645453E+03  energy without entropy=  -0.459470944617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1585: real time    0.3119
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8310: real time    0.8313
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0180: real time    1.1707

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1119997E-07  (-0.8706926E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0680168 magnetization 

  free energy =  -0.459711645442E+03  energy without entropy=  -0.459470942214E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.04699  -629.63570  -622.28231     0.81621     0.81222     4.78480
  Hartree     6.87221     4.93232     5.88225     0.56449    -0.23230     1.59161
  E(xc)    -439.76953  -439.85300  -439.78621     0.00321    -0.03781    -0.02885
  Local      18.14033    21.17839    20.08463    -1.54955    -0.39265    -4.07106
  n-local   378.17484   378.17484   378.17484     0.00000     0.00000     0.00000
  augment    17.20357    17.20357    17.20357     0.00000     0.00000     0.00000
  Kinetic   620.58388   625.43709   620.93300    -0.50506     0.61828     0.48267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24681     9.52601    12.29827    -0.67070     0.76774     2.75917
  in kB       2.90349     2.99116     3.86165    -0.21060     0.24107     0.86638
  external pressure =        3.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      5.12 kB
  Total+kin.     4.614       5.046       5.686      -0.193       0.081       0.792


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.71164544 eV

  energy  without entropy=     -459.47094221  energy(sigma->0) =     -459.59129383
 
 d Force = 0.6882625E-01[ 0.517E-01, 0.860E-01]  d Energy = 0.6884235E-01-0.161E-04
 d Force = 0.2415714E+00[ 0.205E+00, 0.279E+00]  d Ewald  = 0.2415649E+00 0.642E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.711645  see above
  kinetic energy EKIN   =         8.932670
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.53 K)
  nose potential ES     =       -10.558835
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337810 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5889
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.07 KBytes
  max/ min on nodes  :        807.03        796.13

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8932: real time    6.5592


--------------------------------------- Iteration   1819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5134: real time    1.5144
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6880: real time    1.7263

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.7532095E-01  (-0.5184911E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0675911 magnetization 

  free energy =  -0.459786966407E+03  energy without entropy=  -0.459546483855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1074: real time    0.1243
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0729: real time    1.0733
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2722: real time    1.2912

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5122442E-05  (-0.5093790E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0675787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  0.6658

  free energy =  -0.459786971529E+03  energy without entropy=  -0.459546486390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1200
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8240: real time    0.8241
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9450: real time    0.9731

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.3331570E-07  (-0.9225066E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0675787 magnetization 

  free energy =  -0.459786971562E+03  energy without entropy=  -0.459546488816E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2959
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.21353  -629.75429  -622.25298     0.84079     0.74983     4.71928
  Hartree     6.79530     4.84754     5.86806     0.54405    -0.23507     1.55412
  E(xc)    -439.74826  -439.83172  -439.76942     0.00336    -0.03892    -0.02932
  Local      18.39724    21.40639    20.08615    -1.50450    -0.41599    -4.00257
  n-local   378.08345   378.08345   378.08345     0.00000     0.00000     0.00000
  augment    17.20004    17.20004    17.20004     0.00000     0.00000     0.00000
  Kinetic   620.45660   625.36735   620.93228    -0.49316     0.62950     0.47938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05936     9.40727    12.23609    -0.60945     0.68935     2.72089
  in kB       2.84463     2.95388     3.84213    -0.19137     0.21646     0.85436
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      5.09 kB
  Total+kin.     4.555       5.012       5.709      -0.168       0.060       0.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.78697156 eV

  energy  without entropy=     -459.54648882  energy(sigma->0) =     -459.66673019
 
 d Force = 0.7533041E-01[ 0.581E-01, 0.926E-01]  d Energy = 0.7532612E-01 0.429E-05
 d Force = 0.2558147E+00[ 0.218E+00, 0.293E+00]  d Ewald  = 0.2558071E+00 0.764E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.786972  see above
  kinetic energy EKIN   =         9.015794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.12 K)
  nose potential ES     =       -10.567754
  nose kinetic   EPS    =         0.000593
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338339 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3811: real time    0.6416
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        806.76        796.64

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8846: real time    6.3577


--------------------------------------- Iteration   1820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5058: real time    1.5064
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0582: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6800: real time    1.7249

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.8123003E-01  (-0.5319172E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0671328 magnetization 

  free energy =  -0.459868201555E+03  energy without entropy=  -0.459627816802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1253
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2793

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6070037E-05  (-0.6028595E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0671143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  0.5913

  free energy =  -0.459868207625E+03  energy without entropy=  -0.459627827569E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8677: real time    0.8684
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9951: real time    1.0136

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3095101E-07  (-0.1146907E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0671143 magnetization 

  free energy =  -0.459868207656E+03  energy without entropy=  -0.459627824251E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3335: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.38329  -629.87586  -622.23002     0.86488     0.68318     4.64257
  Hartree     6.71691     4.75912     5.85250     0.52246    -0.23733     1.51258
  E(xc)    -439.72585  -439.81095  -439.75143     0.00348    -0.04000    -0.02990
  Local      18.65619    21.64443    20.09498    -1.45576    -0.43800    -3.92471
  n-local   377.99145   377.99145   377.99145     0.00000     0.00000     0.00000
  augment    17.19631    17.19631    17.19631     0.00000     0.00000     0.00000
  Kinetic   620.32376   625.29159   620.93247    -0.47995     0.64233     0.47836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.86400     9.28461    12.17479    -0.54489     0.61019     2.67891
  in kB       2.78329     2.91536     3.82288    -0.17109     0.19160     0.84118
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      5.07 kB
  Total+kin.     4.499       4.981       5.736      -0.142       0.038       0.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.86820766 eV

  energy  without entropy=     -459.62782425  energy(sigma->0) =     -459.74801595
 
 d Force = 0.8124636E-01[ 0.639E-01, 0.986E-01]  d Energy = 0.8123609E-01 0.103E-04
 d Force = 0.2683801E+00[ 0.230E+00, 0.306E+00]  d Ewald  = 0.2683717E+00 0.838E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2177


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.868208  see above
  kinetic energy EKIN   =         9.119620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.34 K)
  nose potential ES     =       -10.592468
  nose kinetic   EPS    =         0.002059
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338998 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.6770
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        806.56        797.46

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9240: real time    6.4476


--------------------------------------- Iteration   1821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    1.5062: real time    1.5066
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6813: real time    1.7231

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.8643913E-01  (-0.4947533E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0666450 magnetization 

  free energy =  -0.459954646758E+03  energy without entropy=  -0.459714238561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1089
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0475: real time    1.0479
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2330: real time    1.2494

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5743998E-05  (-0.5714372E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0666239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.6715

  free energy =  -0.459954652502E+03  energy without entropy=  -0.459714241648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1423
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8961: real time    0.8967
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0195: real time    1.0681

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4800040E-07  (-0.1033909E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0666239 magnetization 

  free energy =  -0.459954652550E+03  energy without entropy=  -0.459714244269E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.55440  -629.99962  -622.21418     0.88821     0.61244     4.55444
  Hartree     6.63650     4.66937     5.83485     0.49979    -0.23912     1.46715
  E(xc)    -439.70274  -439.79098  -439.73227     0.00353    -0.04100    -0.03052
  Local      18.91628    21.88880    20.11214    -1.40362    -0.45792    -3.83734
  n-local   377.89560   377.89560   377.89560     0.00000     0.00000     0.00000
  augment    17.19238    17.19238    17.19238     0.00000     0.00000     0.00000
  Kinetic   620.18558   625.21066   620.93439    -0.46520     0.65676     0.47934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65772     9.15472    12.11143    -0.47730     0.53116     2.63307
  in kB       2.71852     2.87458     3.80298    -0.14987     0.16678     0.82678
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.05 kB
  Total+kin.     4.444       4.952       5.766      -0.116       0.017       0.743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.95465255 eV

  energy  without entropy=     -459.71424427  energy(sigma->0) =     -459.83444841
 
 d Force = 0.8647169E-01[ 0.689E-01, 0.104E+00]  d Energy = 0.8644489E-01 0.268E-04
 d Force = 0.2790377E+00[ 0.241E+00, 0.318E+00]  d Ewald  = 0.2790283E+00 0.943E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.954653  see above
  kinetic energy EKIN   =         9.241418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.13 K)
  nose potential ES     =       -10.630414
  nose kinetic   EPS    =         0.003889
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339759 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6693
    FEWALD:  cpu time    0.0242: real time    0.0246

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        806.64        797.15

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9776: real time    6.5196


--------------------------------------- Iteration   1822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5585: real time    1.5588
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7355: real time    1.7746

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.9082355E-01  (-0.4772804E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661366 magnetization 

  free energy =  -0.460045476053E+03  energy without entropy=  -0.459804909819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1231
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0481: real time    1.0485
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2378: real time    1.2647

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6915188E-05  (-0.6881808E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5955
  0.5955

  free energy =  -0.460045482968E+03  energy without entropy=  -0.459804920676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1224
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9069: real time    0.9074
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0359: real time    1.0601

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4810590E-07  (-0.1200184E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0661118 magnetization 

  free energy =  -0.460045483016E+03  energy without entropy=  -0.459804918024E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.72493  -630.12474  -622.20610     0.91062     0.53781     4.45474
  Hartree     6.55577     4.57750     5.81559     0.47600    -0.24056     1.41789
  E(xc)    -439.67893  -439.77174  -439.71228     0.00350    -0.04191    -0.03109
  Local      19.17425    22.13886    20.13731    -1.34824    -0.47502    -3.74028
  n-local   377.79085   377.79085   377.79085     0.00000     0.00000     0.00000
  augment    17.18829    17.18829    17.18829     0.00000     0.00000     0.00000
  Kinetic   620.04226   625.12551   620.93919    -0.44913     0.67271     0.48223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.43607     9.01305    12.04136    -0.40725     0.45304     2.58349
  in kB       2.64892     2.83009     3.78098    -0.12787     0.14225     0.81121
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.04 kB
  Total+kin.     4.389       4.923       5.795      -0.089      -0.004       0.724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.04548302 eV

  energy  without entropy=     -459.80491802  energy(sigma->0) =     -459.92520052
 
 d Force = 0.9083155E-01[ 0.730E-01, 0.109E+00]  d Energy = 0.9083047E-01 0.108E-05
 d Force = 0.2875732E+00[ 0.248E+00, 0.327E+00]  d Ewald  = 0.2875630E+00 0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.045483  see above
  kinetic energy EKIN   =         9.377837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.36 K)
  nose potential ES     =       -10.678584
  nose kinetic   EPS    =         0.005586
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340644 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3738: real time    0.6598
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6395.90 KBytes
  max/ min on nodes  :        807.30        796.37

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9930: real time    6.4784


--------------------------------------- Iteration   1823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5512: real time    1.5517
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7263: real time    1.7656

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9419198E-01  (-0.4489406E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0656221 magnetization 

  free energy =  -0.460139674945E+03  energy without entropy=  -0.459898820073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1134: real time    0.1290
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0579: real time    1.0581
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2792

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6082149E-05  (-0.6048496E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0655986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.460139681027E+03  energy without entropy=  -0.459898824481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1093
    SETDIJ:  cpu time    0.0260: real time    0.0285
     EDDAV:  cpu time    0.8436: real time    0.8442
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9682: real time    0.9844

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.6006803E-07  (-0.9885295E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0655986 magnetization 

  free energy =  -0.460139681087E+03  energy without entropy=  -0.459898826633E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89293  -630.25031  -622.20631     0.93200     0.45955     4.34337
  Hartree     6.47436     4.48591     5.79414     0.45115    -0.24174     1.36496
  E(xc)    -439.65405  -439.75298  -439.69192     0.00343    -0.04268    -0.03153
  Local      19.42889    22.39067    20.17117    -1.28992    -0.48854    -3.63343
  n-local   377.67915   377.67915   377.67915     0.00000     0.00000     0.00000
  augment    17.18419    17.18419    17.18419     0.00000     0.00000     0.00000
  Kinetic   619.89466   625.03710   620.94785    -0.43165     0.69016     0.48681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20279     8.86225    11.96679    -0.33499     0.37676     2.53019
  in kB       2.57567     2.78274     3.75757    -0.10519     0.11830     0.79448
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.02 kB
  Total+kin.     4.335       4.894       5.825      -0.062      -0.025       0.703


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.13968109 eV

  energy  without entropy=     -459.89882663  energy(sigma->0) =     -460.01925386
 
 d Force = 0.9422391E-01[ 0.761E-01, 0.112E+00]  d Energy = 0.9419807E-01 0.258E-04
 d Force = 0.2937840E+00[ 0.254E+00, 0.334E+00]  d Ewald  = 0.2937732E+00 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2148


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.139681  see above
  kinetic energy EKIN   =         9.524985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.94 K)
  nose potential ES     =       -10.733614
  nose kinetic   EPS    =         0.006732
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341578 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3743: real time    0.5842
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6396.33 KBytes
  max/ min on nodes  :        807.73        796.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9336: real time    6.3346


--------------------------------------- Iteration   1824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5040: real time    1.5043
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6786: real time    1.7161

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.9664581E-01  (-0.4345198E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651148 magnetization 

  free energy =  -0.460236326840E+03  energy without entropy=  -0.459995042547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1141
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0460: real time    1.0463
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2346: real time    1.2544

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6304524E-05  (-0.6259505E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554

  free energy =  -0.460236333144E+03  energy without entropy=  -0.459995053788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1079
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8816: real time    0.8820
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0062: real time    1.0183

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4658250E-07  (-0.1256670E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650862 magnetization 

  free energy =  -0.460236333191E+03  energy without entropy=  -0.459995050577E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.05644  -630.37536  -622.21527     0.95231     0.37801     4.22036
  Hartree     6.39377     4.39381     5.77118     0.42536    -0.24273     1.30854
  E(xc)    -439.62763  -439.73444  -439.67159     0.00334    -0.04333    -0.03184
  Local      19.67706    22.64359    20.21288    -1.22898    -0.49791    -3.51669
  n-local   377.57874   377.57874   377.57874     0.00000     0.00000     0.00000
  augment    17.18013    17.18013    17.18013     0.00000     0.00000     0.00000
  Kinetic   619.74339   624.94614   620.96151    -0.41301     0.70895     0.49296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.97753     8.72111    11.90609    -0.26097     0.30299     2.47333
  in kB       2.50494     2.73842     3.73851    -0.08195     0.09514     0.77662
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.00 kB
  Total+kin.     4.286       4.869       5.859      -0.035      -0.045       0.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23633319 eV

  energy  without entropy=     -459.99505058  energy(sigma->0) =     -460.11569188
 
 d Force = 0.9666261E-01[ 0.783E-01, 0.115E+00]  d Energy = 0.9665210E-01 0.105E-04
 d Force = 0.2975292E+00[ 0.257E+00, 0.338E+00]  d Ewald  = 0.2975177E+00 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.236333  see above
  kinetic energy EKIN   =         9.678577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.71 K)
  nose potential ES     =       -10.791870
  nose kinetic   EPS    =         0.007054
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342573 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3743: real time    0.5839
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6395.78 KBytes
  max/ min on nodes  :        807.11        795.78

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8991: real time    6.3011


--------------------------------------- Iteration   1825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5483: real time    1.5487
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7230: real time    1.7635

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9808870E-01  (-0.4567968E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646126 magnetization 

  free energy =  -0.460334421848E+03  energy without entropy=  -0.460092575097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0551: real time    1.0553
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6912020E-05  (-0.6882027E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0645782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6170

  free energy =  -0.460334428760E+03  energy without entropy=  -0.460092579876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8875: real time    0.8880
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0120: real time    1.0307

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5470838E-07  (-0.1230119E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0645782 magnetization 

  free energy =  -0.460334428815E+03  energy without entropy=  -0.460092582401E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2145: real time    0.2145
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.21357  -630.49886  -622.23333     0.97164     0.29359     4.08581
  Hartree     6.31381     4.30363     5.74601     0.39869    -0.24347     1.24879
  E(xc)    -439.59962  -439.71598  -439.65138     0.00328    -0.04390    -0.03207
  Local      19.91739    22.89359    20.26299    -1.16569    -0.50270    -3.39002
  n-local   377.47828   377.47828   377.47828     0.00000     0.00000     0.00000
  augment    17.17609    17.17609    17.17609     0.00000     0.00000     0.00000
  Kinetic   619.58958   624.85345   620.98068    -0.39340     0.72888     0.50046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.75047     8.57870    11.84784    -0.18548     0.23240     2.41298
  in kB       2.43364     2.69371     3.72022    -0.05824     0.07297     0.75767
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.99 kB
  Total+kin.     4.240       4.844       5.894      -0.008      -0.065       0.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.33442881 eV

  energy  without entropy=     -460.09258240  energy(sigma->0) =     -460.21350561
 
 d Force = 0.9808634E-01[ 0.794E-01, 0.117E+00]  d Energy = 0.9809562E-01-0.929E-05
 d Force = 0.2987004E+00[ 0.257E+00, 0.340E+00]  d Ewald  = 0.2986881E+00 0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.334429  see above
  kinetic energy EKIN   =         9.833923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.53 K)
  nose potential ES     =       -10.849565
  nose kinetic   EPS    =         0.006465
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343606 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6064
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.19 KBytes
  max/ min on nodes  :        806.48        796.33

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9615: real time    6.4258


--------------------------------------- Iteration   1826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5598: real time    1.5600
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7351: real time    1.7722

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9840196E-01  (-0.4508018E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641157 magnetization 

  free energy =  -0.460432830716E+03  energy without entropy=  -0.460190280712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0476: real time    1.0478
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2398: real time    1.2568

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7529423E-05  (-0.7505042E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0640854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117

  free energy =  -0.460432838245E+03  energy without entropy=  -0.460190290478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9352: real time    0.9353
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0621: real time    1.0852

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.7489098E-07  (-0.1298134E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0640854 magnetization 

  free energy =  -0.460432838320E+03  energy without entropy=  -0.460190288515E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.36248  -630.61975  -622.26075     0.99013     0.20675     3.93998
  Hartree     6.23608     4.21457     5.71917     0.37130    -0.24408     1.18588
  E(xc)    -439.57043  -439.69767  -439.63126     0.00321    -0.04439    -0.03224
  Local      20.14677    23.14009    20.32044    -1.10043    -0.50245    -3.25353
  n-local   377.38536   377.38536   377.38536     0.00000     0.00000     0.00000
  augment    17.17220    17.17220    17.17220     0.00000     0.00000     0.00000
  Kinetic   619.43437   624.75953   621.00666    -0.37321     0.74967     0.50928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53039     8.44285    11.80033    -0.10899     0.16551     2.34938
  in kB       2.36454     2.65105     3.70530    -0.03422     0.05197     0.73770
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.98 kB
  Total+kin.     4.197       4.821       5.930       0.019      -0.084       0.629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.43283832 eV

  energy  without entropy=     -460.19028852  energy(sigma->0) =     -460.31156342
 
 d Force = 0.9840378E-01[ 0.795E-01, 0.117E+00]  d Energy = 0.9840951E-01-0.573E-05
 d Force = 0.2972316E+00[ 0.255E+00, 0.339E+00]  d Ewald  = 0.2972188E+00 0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2171


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.432838  see above
  kinetic energy EKIN   =         9.985991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.26 K)
  nose potential ES     =       -10.902864
  nose kinetic   EPS    =         0.005088
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344623 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.6057
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        806.60        797.58

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0266: real time    6.4526


--------------------------------------- Iteration   1827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5629: real time    1.5633
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7373: real time    1.7779

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9763305E-01  (-0.4794999E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636440 magnetization 

  free energy =  -0.460530471293E+03  energy without entropy=  -0.460287086923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0578: real time    1.0580
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2533: real time    1.2717

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9713722E-05  (-0.9683215E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.460530481007E+03  energy without entropy=  -0.460287093926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1129
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9659: real time    0.9661
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0780: real time    1.1081

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1051180E-06  (-0.1701158E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636163 magnetization 

  free energy =  -0.460530481112E+03  energy without entropy=  -0.460287096162E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.50144  -630.73695  -622.29770     1.00803     0.11804     3.78325
  Hartree     6.16017     4.12930     5.69030     0.34329    -0.24447     1.12007
  E(xc)    -439.54096  -439.67977  -439.61134     0.00311    -0.04479    -0.03231
  Local      20.36438    23.37883    20.38522    -1.03348    -0.49705    -3.10745
  n-local   377.30081   377.30081   377.30081     0.00000     0.00000     0.00000
  augment    17.16849    17.16849    17.16849     0.00000     0.00000     0.00000
  Kinetic   619.27906   624.66518   621.04008    -0.35262     0.77112     0.51916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31902     8.31440    11.76437    -0.03167     0.10284     2.28273
  in kB       2.29817     2.61072     3.69400    -0.00995     0.03229     0.71678
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.97 kB
  Total+kin.     4.158       4.800       5.966       0.046      -0.102       0.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53048111 eV

  energy  without entropy=     -460.28709616  energy(sigma->0) =     -460.40878864
 
 d Force = 0.9765123E-01[ 0.785E-01, 0.117E+00]  d Energy = 0.9764279E-01 0.844E-05
 d Force = 0.2931215E+00[ 0.251E+00, 0.336E+00]  d Ewald  = 0.2931085E+00 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.530481  see above
  kinetic energy EKIN   =        10.129671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.72 K)
  nose potential ES     =       -10.948016
  nose kinetic   EPS    =         0.003244
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345582 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.5892
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        806.72        797.54

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0620: real time    6.4589


--------------------------------------- Iteration   1828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5902: real time    1.5905
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7662: real time    1.8055

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9590811E-01  (-0.5016835E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631991 magnetization 

  free energy =  -0.460626389115E+03  energy without entropy=  -0.460382036794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2676: real time    0.2980
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0594: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4195: real time    1.4520

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7053193E-05  (-0.7031644E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6889
  0.6889

  free energy =  -0.460626396168E+03  energy without entropy=  -0.460382049189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1248
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9525: real time    0.9528
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0858: real time    1.1062

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6160235E-07  (-0.1204639E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631638 magnetization 

  free energy =  -0.460626396229E+03  energy without entropy=  -0.460382046424E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.62889  -630.84939  -622.34422     1.02565     0.02805     3.61614
  Hartree     6.08778     4.04682     5.65991     0.31484    -0.24473     1.05162
  E(xc)    -439.51224  -439.66261  -439.59217     0.00296    -0.04503    -0.03225
  Local      20.56724    23.60957    20.45620    -0.96524    -0.48629    -2.95221
  n-local   377.22108   377.22108   377.22108     0.00000     0.00000     0.00000
  augment    17.16491    17.16491    17.16491     0.00000     0.00000     0.00000
  Kinetic   619.12501   624.57045   621.08156    -0.33207     0.79270     0.52997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.11339     8.18933    11.73577     0.04615     0.04470     2.21328
  in kB       2.23360     2.57145     3.68502     0.01449     0.01404     0.69497
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.97 kB
  Total+kin.     4.120       4.777       6.001       0.072      -0.119       0.573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62639623 eV

  energy  without entropy=     -460.38204642  energy(sigma->0) =     -460.50422133
 
 d Force = 0.9590605E-01[ 0.765E-01, 0.115E+00]  d Energy = 0.9591512E-01-0.907E-05
 d Force = 0.2864289E+00[ 0.243E+00, 0.330E+00]  d Ewald  = 0.2864156E+00 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.626396  see above
  kinetic energy EKIN   =        10.259968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.77 K)
  nose potential ES     =       -10.981477
  nose kinetic   EPS    =         0.001421
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346484 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3807: real time    0.5962
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        806.25        797.23

    ORTHCH:  cpu time    0.1014: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2578: real time    6.6912


--------------------------------------- Iteration   1829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1214
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5151: real time    1.5153
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6915: real time    1.7328

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.9315186E-01  (-0.5171649E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0627615 magnetization 

  free energy =  -0.460719548023E+03  energy without entropy=  -0.460474112966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1132
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0573: real time    1.0575
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2646

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5555360E-05  (-0.5521844E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0627296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  0.6089

  free energy =  -0.460719553579E+03  energy without entropy=  -0.460474116574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8724: real time    0.8727
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9993: real time    1.0164

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3033210E-07  (-0.1090659E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0627296 magnetization 

  free energy =  -0.460719553609E+03  energy without entropy=  -0.460474119145E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.74342  -630.95602  -622.40033     1.04341    -0.06258     3.43933
  Hartree     6.01865     3.96952     5.62753     0.28606    -0.24483     0.98085
  E(xc)    -439.48519  -439.64624  -439.57465     0.00275    -0.04508    -0.03200
  Local      20.75453    23.82850    20.53345    -0.89589    -0.47018    -2.78835
  n-local   377.14397   377.14397   377.14397     0.00000     0.00000     0.00000
  augment    17.16146    17.16146    17.16146     0.00000     0.00000     0.00000
  Kinetic   618.97398   624.47586   621.13106    -0.31187     0.81406     0.54146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.91250     8.06557    11.71100     0.12446    -0.00861     2.14128
  in kB       2.17052     2.53259     3.67725     0.03908    -0.00270     0.67236
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.95 kB
  Total+kin.     4.083       4.751       6.031       0.099      -0.136       0.544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71955361 eV

  energy  without entropy=     -460.47411914  energy(sigma->0) =     -460.59683638
 
 d Force = 0.9317651E-01[ 0.736E-01, 0.113E+00]  d Energy = 0.9315738E-01 0.191E-04
 d Force = 0.2772854E+00[ 0.234E+00, 0.321E+00]  d Ewald  = 0.2772721E+00 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2283


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.719554  see above
  kinetic energy EKIN   =        10.372137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.26 K)
  nose potential ES     =       -11.000034
  nose kinetic   EPS    =         0.000198
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347252 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3789: real time    0.5781
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        805.55        797.42

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9308: real time    6.3422


--------------------------------------- Iteration   1830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1229
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5567: real time    1.5572
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7321: real time    1.7747

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.8948508E-01  (-0.5232708E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623398 magnetization 

  free energy =  -0.460809038660E+03  energy without entropy=  -0.460562408247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0455: real time    1.0459
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2354: real time    1.2621

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6016904E-05  (-0.5977745E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  0.5653

  free energy =  -0.460809044676E+03  energy without entropy=  -0.460562416509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1306
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9112: real time    0.9116
       DOS:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0615

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3576361E-07  (-0.1204899E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623145 magnetization 

  free energy =  -0.460809044712E+03  energy without entropy=  -0.460562415306E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.84390  -631.05584  -622.46592     1.06175    -0.15317     3.25364
  Hartree     5.95408     3.89656     5.59368     0.25710    -0.24477     0.90808
  E(xc)    -439.46044  -439.63050  -439.55975     0.00250    -0.04499    -0.03161
  Local      20.92392    24.03549    20.61587    -0.82576    -0.44882    -2.61653
  n-local   377.06994   377.06994   377.06994     0.00000     0.00000     0.00000
  augment    17.15816    17.15816    17.15816     0.00000     0.00000     0.00000
  Kinetic   618.82795   624.38142   621.18875    -0.29251     0.83457     0.55341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.71823     7.94374    11.68924     0.20309    -0.05718     2.06699
  in kB       2.10952     2.49433     3.67042     0.06377    -0.01796     0.64904
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.94 kB
  Total+kin.     4.046       4.722       6.055       0.125      -0.152       0.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80904471 eV

  energy  without entropy=     -460.56241531  energy(sigma->0) =     -460.68573001
 
 d Force = 0.8948835E-01[ 0.697E-01, 0.109E+00]  d Energy = 0.8949110E-01-0.275E-05
 d Force = 0.2658957E+00[ 0.222E+00, 0.310E+00]  d Ewald  = 0.2658824E+00 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.809045  see above
  kinetic energy EKIN   =        10.461882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.05 K)
  nose potential ES     =       -11.000919
  nose kinetic   EPS    =         0.000172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347909 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.5829
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        805.90        797.15

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9693: real time    6.4305


--------------------------------------- Iteration   1831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5915: real time    1.6067
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7675: real time    1.8198

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8491113E-01  (-0.6442243E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0619499 magnetization 

  free energy =  -0.460893955810E+03  energy without entropy=  -0.460646038551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1244
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1157: real time    1.1161
       DOS:  cpu time    0.0023: real time    0.0049
    CHARGE:  cpu time    0.0597: real time    0.0642
    MIXING:  cpu time    0.0044: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time    1.3130: real time    1.3627

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.9055991E-05  (-0.9040005E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0619299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068

  free energy =  -0.460893964866E+03  energy without entropy=  -0.460646043340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1066: real time    0.1376
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0840: real time    1.0843
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2191: real time    1.2506

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9480573E-07  (-0.1688086E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0619299 magnetization 

  free energy =  -0.460893964961E+03  energy without entropy=  -0.460646047103E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.92939  -631.14793  -622.54083     1.08117    -0.24301     3.06002
  Hartree     5.89392     3.82958     5.55821     0.22814    -0.24450     0.83366
  E(xc)    -439.43843  -439.61510  -439.54799     0.00229    -0.04480    -0.03113
  Local      21.07487    24.22781    20.70318    -0.75509    -0.42249    -2.43752
  n-local   377.00899   377.00899   377.00899     0.00000     0.00000     0.00000
  augment    17.15508    17.15508    17.15508     0.00000     0.00000     0.00000
  Kinetic   618.68895   624.28759   621.25401    -0.27432     0.85382     0.56557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.54249     7.83453    11.67918     0.28218    -0.10098     1.99060
  in kB       2.05434     2.46004     3.66726     0.08860    -0.03171     0.62505
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.93 kB
  Total+kin.     4.011       4.692       6.075       0.151      -0.166       0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89396496 eV

  energy  without entropy=     -460.64604710  energy(sigma->0) =     -460.77000603
 
 d Force = 0.8493643E-01[ 0.650E-01, 0.105E+00]  d Energy = 0.8492025E-01 0.162E-04
 d Force = 0.2525083E+00[ 0.208E+00, 0.297E+00]  d Ewald  = 0.2524950E+00 0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.893965  see above
  kinetic energy EKIN   =        10.525638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.03 K)
  nose potential ES     =       -10.981919
  nose kinetic   EPS    =         0.001857
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348390 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5586
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        805.23        797.70

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.2951: real time    6.7956


--------------------------------------- Iteration   1832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1450
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    1.5839: real time    1.5844
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7593: real time    1.8253

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7961029E-01  (-0.6886470E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0615985 magnetization 

  free energy =  -0.460973575157E+03  energy without entropy=  -0.460724288232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1249
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0500: real time    1.0503
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2686

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9921616E-05  (-0.9908871E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0615813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.460973585078E+03  energy without entropy=  -0.460724301038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0627
     EDDAV:  cpu time    0.9900: real time    1.0011
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1203: real time    1.1849

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1000035E-06  (-0.1695220E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0615813 magnetization 

  free energy =  -0.460973585178E+03  energy without entropy=  -0.460724300097E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.99927  -631.23146  -622.62485     1.10217    -0.33135     2.85956
  Hartree     5.83922     3.76800     5.52135     0.19941    -0.24405     0.75805
  E(xc)    -439.41959  -439.59984  -439.53903     0.00217    -0.04450    -0.03061
  Local      21.20567    24.40540    20.79454    -0.68427    -0.39148    -2.25232
  n-local   376.95468   376.95468   376.95468     0.00000     0.00000     0.00000
  augment    17.15227    17.15227    17.15227     0.00000     0.00000     0.00000
  Kinetic   618.55930   624.19437   621.32633    -0.25767     0.87114     0.57755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.38079     7.73194    11.67380     0.36181    -0.14024     1.91223
  in kB       2.00357     2.42783     3.66557     0.11361    -0.04404     0.60044
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.91 kB
  Total+kin.     3.978       4.659       6.088       0.177      -0.180       0.450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97358518 eV

  energy  without entropy=     -460.72430010  energy(sigma->0) =     -460.84894264
 
 d Force = 0.7962781E-01[ 0.596E-01, 0.997E-01]  d Energy = 0.7962022E-01 0.760E-05
 d Force = 0.2374500E+00[ 0.193E+00, 0.282E+00]  d Ewald  = 0.2374375E+00 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.973585  see above
  kinetic energy EKIN   =        10.560746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.12 K)
  nose potential ES     =       -10.941463
  nose kinetic   EPS    =         0.005598
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348704 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.5826
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        805.12        798.05

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.1395: real time    6.6486


--------------------------------------- Iteration   1833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5617: real time    1.5628
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7371: real time    1.7760

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.7366527E-01  (-0.7160686E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0612898 magnetization 

  free energy =  -0.461047250345E+03  energy without entropy=  -0.460796538366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    1.0610: real time    1.0614
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2378: real time    1.2768

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8161590E-05  (-0.8154667E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0612766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  0.7756

  free energy =  -0.461047258507E+03  energy without entropy=  -0.460796546154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.9544: real time    0.9548
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0790: real time    1.0976

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.8900770E-07  (-0.1521766E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0612766 magnetization 

  free energy =  -0.461047258596E+03  energy without entropy=  -0.460796548145E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2955
    FORHAR:  cpu time    0.2263: real time    0.2597
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.05319  -631.30573  -622.71774     1.12524    -0.41748     2.65343
  Hartree     5.78933     3.71385     5.48291     0.17098    -0.24324     0.68154
  E(xc)    -439.40431  -439.58475  -439.53178     0.00216    -0.04403    -0.03004
  Local      21.31687    24.56563    20.88957    -0.61339    -0.35653    -2.06185
  n-local   376.90913   376.90913   376.90913     0.00000     0.00000     0.00000
  augment    17.14981    17.14981    17.14981     0.00000     0.00000     0.00000
  Kinetic   618.44087   624.10164   621.40494    -0.24279     0.88618     0.58903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.23703     7.63811    11.67535     0.44220    -0.17511     1.83211
  in kB       1.95842     2.39836     3.66605     0.13885    -0.05498     0.57528
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.89 kB
  Total+kin.     3.946       4.623       6.095       0.202      -0.194       0.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04725860 eV

  energy  without entropy=     -460.79654814  energy(sigma->0) =     -460.92190337
 
 d Force = 0.7367586E-01[ 0.536E-01, 0.938E-01]  d Energy = 0.7367342E-01 0.244E-05
 d Force = 0.2210912E+00[ 0.177E+00, 0.266E+00]  d Ewald  = 0.2210789E+00 0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047259  see above
  kinetic energy EKIN   =        10.565600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.27 K)
  nose potential ES     =       -10.878684
  nose kinetic   EPS    =         0.011506
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348836 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5790
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        805.00        796.99

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0468: real time    6.4923


--------------------------------------- Iteration   1834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5626: real time    1.5628
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time    1.7380: real time    1.7906

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6719976E-01  (-0.7842575E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0610335 magnetization 

  free energy =  -0.461114458267E+03  energy without entropy=  -0.460862277635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0377: real time    1.0381
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2187: real time    1.2518

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7424389E-05  (-0.7393043E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0610282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991

  free energy =  -0.461114465692E+03  energy without entropy=  -0.460862290419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1095
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9328: real time    0.9331
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0554: real time    1.0712

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.5424363E-07  (-0.1438371E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0610282 magnetization 

  free energy =  -0.461114465746E+03  energy without entropy=  -0.460862287887E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.09108  -631.37017  -622.81925     1.15084    -0.50067     2.44289
  Hartree     5.74547     3.66530     5.44317     0.14305    -0.24206     0.60456
  E(xc)    -439.39285  -439.57001  -439.52485     0.00222    -0.04337    -0.02938
  Local      21.40712    24.71037    20.98728    -0.54274    -0.31817    -1.86731
  n-local   376.86541   376.86541   376.86541     0.00000     0.00000     0.00000
  augment    17.14783    17.14783    17.14783     0.00000     0.00000     0.00000
  Kinetic   618.33584   624.00896   621.48925    -0.22993     0.89832     0.59974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.10626     7.54620    11.67735     0.52344    -0.20595     1.75050
  in kB       1.91736     2.36950     3.66668     0.16436    -0.06467     0.54966
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.86 kB
  Total+kin.     3.913       4.582       6.093       0.227      -0.206       0.385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11446575 eV

  energy  without entropy=     -460.86228789  energy(sigma->0) =     -460.98837682
 
 d Force = 0.6723167E-01[ 0.471E-01, 0.873E-01]  d Energy = 0.6720715E-01 0.245E-04
 d Force = 0.2038451E+00[ 0.159E+00, 0.248E+00]  d Ewald  = 0.2038335E+00 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1907


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.114466  see above
  kinetic energy EKIN   =        10.539760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.46 K)
  nose potential ES     =       -10.793462
  nose kinetic   EPS    =         0.019414
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348754 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3784: real time    0.5588
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        804.34        796.68

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0162: real time    6.3852


--------------------------------------- Iteration   1835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1161
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5632: real time    1.5635
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7747

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6057035E-01  (-0.8827139E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0608371 magnetization 

  free energy =  -0.461175036042E+03  energy without entropy=  -0.460921371588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0463: real time    1.0466
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2291: real time    1.2525

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9543497E-05  (-0.9540463E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0608280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.461175045585E+03  energy without entropy=  -0.460921379786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9378: real time    0.9380
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0607: real time    1.0790

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7834842E-07  (-0.1643511E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0608280 magnetization 

  free energy =  -0.461175045664E+03  energy without entropy=  -0.460921381876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.11316  -631.42436  -622.92909     1.17937    -0.58020     2.22924
  Hartree     5.70684     3.62433     5.40198     0.11579    -0.24040     0.52747
  E(xc)    -439.38520  -439.55603  -439.51727     0.00233    -0.04259    -0.02860
  Local      21.47746    24.83746    21.08740    -0.47250    -0.27721    -1.66983
  n-local   376.83754   376.83754   376.83754     0.00000     0.00000     0.00000
  augment    17.14625    17.14625    17.14625     0.00000     0.00000     0.00000
  Kinetic   618.24588   623.91610   621.57764    -0.21922     0.90732     0.60931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.00412     7.46980    11.69296     0.60577    -0.23308     1.66760
  in kB       1.88529     2.34551     3.67158     0.19021    -0.07319     0.52362
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.84 kB
  Total+kin.     3.885       4.540       6.086       0.252      -0.218       0.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17504566 eV

  energy  without entropy=     -460.92138188  energy(sigma->0) =     -461.04821377
 
 d Force = 0.6055365E-01[ 0.406E-01, 0.805E-01]  d Energy = 0.6057992E-01-0.263E-04
 d Force = 0.1861300E+00[ 0.142E+00, 0.230E+00]  d Ewald  = 0.1861190E+00 0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175046  see above
  kinetic energy EKIN   =        10.484069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.73 K)
  nose potential ES     =       -10.686435
  nose kinetic   EPS    =         0.028879
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348533 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5653
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        804.06        797.07

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.0200: real time    6.3836


--------------------------------------- Iteration   1836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4886: real time    1.4890
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6653: real time    1.7004

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.5380963E-01  (-0.9051149E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0606793 magnetization 

  free energy =  -0.461228855215E+03  energy without entropy=  -0.460973701428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0387: real time    1.0389
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2177: real time    1.2464

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4820763E-05  (-0.4800803E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0606783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.6645

  free energy =  -0.461228860036E+03  energy without entropy=  -0.460973709176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1135
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8859: real time    0.8860
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0058: real time    1.0299

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.7878043E-08  (-0.9888984E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0606783 magnetization 

  free energy =  -0.461228860044E+03  energy without entropy=  -0.460973706856E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.11992  -631.46802  -623.04704     1.21113    -0.65541     2.01383
  Hartree     5.67401     3.58932     5.35957     0.08935    -0.23841     0.45080
  E(xc)    -439.38095  -439.54323  -439.50899     0.00252    -0.04176    -0.02772
  Local      21.52766    24.94886    21.18946    -0.40298    -0.23406    -1.47079
  n-local   376.82698   376.82698   376.82698     0.00000     0.00000     0.00000
  augment    17.14507    17.14507    17.14507     0.00000     0.00000     0.00000
  Kinetic   618.17257   623.82256   621.66898    -0.21072     0.91283     0.61741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.93394     7.41005    11.72253     0.68929    -0.25681     1.58353
  in kB       1.86325     2.32675     3.68087     0.21644    -0.08064     0.49723
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.81 kB
  Total+kin.     3.862       4.498       6.076       0.276      -0.229       0.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22886004 eV

  energy  without entropy=     -460.97370686  energy(sigma->0) =     -461.10128345
 
 d Force = 0.5382496E-01[ 0.340E-01, 0.736E-01]  d Energy = 0.5381438E-01 0.106E-04
 d Force = 0.1683818E+00[ 0.125E+00, 0.212E+00]  d Ewald  = 0.1683716E+00 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.228860  see above
  kinetic energy EKIN   =        10.400516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.14 K)
  nose potential ES     =       -10.558975
  nose kinetic   EPS    =         0.039224
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348096 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5518
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        804.10        797.81

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    5.8645: real time    6.2431


--------------------------------------- Iteration   1837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1159
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5025: real time    1.5027
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6782: real time    1.7145

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.4723354E-01  (-0.9886433E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605716 magnetization 

  free energy =  -0.461276093579E+03  energy without entropy=  -0.461019469190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0597: real time    1.0601
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2713

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5409753E-05  (-0.5413643E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.6810

  free energy =  -0.461276098989E+03  energy without entropy=  -0.461019473064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1136
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8747: real time    0.8749
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9994: real time    1.0172

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1606168E-07  (-0.1005148E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605678 magnetization 

  free energy =  -0.461276099005E+03  energy without entropy=  -0.461019475205E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.11209  -631.50105  -623.17285     1.24632    -0.72564     1.79798
  Hartree     5.64634     3.56157     5.31589     0.06378    -0.23584     0.37489
  E(xc)    -439.37937  -439.53209  -439.50080     0.00277    -0.04085    -0.02676
  Local      21.55898    25.04340    21.29347    -0.33424    -0.18973    -1.27134
  n-local   376.82052   376.82052   376.82052     0.00000     0.00000     0.00000
  augment    17.14420    17.14420    17.14420     0.00000     0.00000     0.00000
  Kinetic   618.11693   623.72827   621.76136    -0.20440     0.91480     0.62360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.88401     7.35333    11.75030     0.77424    -0.27726     1.49837
  in kB       1.84758     2.30894     3.68959     0.24311    -0.08706     0.47049
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.78 kB
  Total+kin.     3.841       4.452       6.057       0.300      -0.239       0.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27609901 eV

  energy  without entropy=     -461.01947521  energy(sigma->0) =     -461.14778711
 
 d Force = 0.4720271E-01[ 0.277E-01, 0.668E-01]  d Energy = 0.4723896E-01-0.363E-04
 d Force = 0.1510161E+00[ 0.108E+00, 0.194E+00]  d Ewald  = 0.1510068E+00 0.934E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.276099  see above
  kinetic energy EKIN   =        10.292093
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.77 K)
  nose potential ES     =       -10.413144
  nose kinetic   EPS    =         0.049607
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347544 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.5964
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        804.30        796.91

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9077: real time    6.3187


--------------------------------------- Iteration   1838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4818: real time    1.4821
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6580: real time    1.6983

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.4092157E-01  (-0.1139258E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0604878 magnetization 

  free energy =  -0.461317020558E+03  energy without entropy=  -0.461058957495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1190
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0484: real time    1.0487
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2408: real time    1.2620

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3474446E-05  (-0.3457830E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0604885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7227
  0.7227

  free energy =  -0.461317024032E+03  energy without entropy=  -0.461058963147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8278: real time    0.8281
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9471: real time    0.9707

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2270826E-07  (-0.7939529E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0604885 magnetization 

  free energy =  -0.461317024010E+03  energy without entropy=  -0.461058960894E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.09062  -631.52348  -623.30630     1.28505    -0.79030     1.58299
  Hartree     5.62421     3.53932     5.27103     0.03924    -0.23274     0.30008
  E(xc)    -439.37962  -439.52297  -439.49377     0.00309    -0.03980    -0.02572
  Local      21.57170    25.12340    21.39953    -0.26649    -0.14488    -1.07259
  n-local   376.81786   376.81786   376.81786     0.00000     0.00000     0.00000
  augment    17.14355    17.14355    17.14355     0.00000     0.00000     0.00000
  Kinetic   618.07983   623.63304   621.85297    -0.20019     0.91316     0.62745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.85541     7.29922    11.77337     0.86070    -0.29455     1.41221
  in kB       1.83860     2.29195     3.69683     0.27026    -0.09249     0.44343
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.75 kB
  Total+kin.     3.823       4.404       6.030       0.325      -0.248       0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31702401 eV

  energy  without entropy=     -461.05896089  energy(sigma->0) =     -461.18799245
 
 d Force = 0.4089941E-01[ 0.216E-01, 0.602E-01]  d Energy = 0.4092500E-01-0.256E-04
 d Force = 0.1344130E+00[ 0.919E-01, 0.177E+00]  d Ewald  = 0.1344046E+00 0.847E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.317024  see above
  kinetic energy EKIN   =        10.162679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.75 K)
  nose potential ES     =       -10.251615
  nose kinetic   EPS    =         0.059119
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346842 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5967
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        803.40        796.48

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    5.8305: real time    6.2292


--------------------------------------- Iteration   1839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4947: real time    1.4949
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6725: real time    1.7138

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.3497248E-01  (-0.1095475E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0604325 magnetization 

  free energy =  -0.461351996509E+03  energy without entropy=  -0.461092542163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1601: real time    0.1721
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.3139: real time    1.3330

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3533383E-05  (-0.3525458E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0604369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  0.6887

  free energy =  -0.461352000042E+03  energy without entropy=  -0.461092542898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8513: real time    0.8517
       DOS:  cpu time    0.0024: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.9757: real time    0.9958

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.9875293E-08  (-0.7522734E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0604369 magnetization 

  free energy =  -0.461352000033E+03  energy without entropy=  -0.461092545072E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.05661  -631.53550  -623.44718     1.32730    -0.84880     1.37009
  Hartree     5.60646     3.52391     5.22470     0.01583    -0.22902     0.22678
  E(xc)    -439.38101  -439.51602  -439.48860     0.00342    -0.03858    -0.02456
  Local      21.56809    25.18801    21.50795    -0.19992    -0.10036    -0.87574
  n-local   376.81739   376.81739   376.81739     0.00000     0.00000     0.00000
  augment    17.14311    17.14311    17.14311     0.00000     0.00000     0.00000
  Kinetic   618.06151   623.53687   621.94207    -0.19795     0.90824     0.62869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.84745     7.24628    11.78794     0.94869    -0.30852     1.32527
  in kB       1.83610     2.27533     3.70141     0.29789    -0.09688     0.41613
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.72 kB
  Total+kin.     3.807       4.353       5.994       0.349      -0.257       0.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35200003 eV

  energy  without entropy=     -461.09254507  energy(sigma->0) =     -461.22227255
 
 d Force = 0.3497433E-01[ 0.160E-01, 0.540E-01]  d Energy = 0.3497602E-01-0.170E-05
 d Force = 0.1189010E+00[ 0.771E-01, 0.161E+00]  d Ewald  = 0.1188932E+00 0.776E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.352000  see above
  kinetic energy EKIN   =        10.016687
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.21 K)
  nose potential ES     =       -10.077581
  nose kinetic   EPS    =         0.066891
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346003 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5917
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        803.71        796.33

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.9437: real time    6.3493


--------------------------------------- Iteration   1840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1256
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.3862: real time    1.3864
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5619: real time    1.6073

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2946067E-01  (-0.1036022E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0604012 magnetization 

  free energy =  -0.461381460711E+03  energy without entropy=  -0.461120668582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1114
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2584338E-05  (-0.2578781E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0604143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7383
  0.7383

  free energy =  -0.461381463295E+03  energy without entropy=  -0.461120674045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8068: real time    0.8070
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9336: real time    0.9472

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1697299E-07  (-0.5228214E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0604143 magnetization 

  free energy =  -0.461381463278E+03  energy without entropy=  -0.461120671856E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.01132  -631.53737  -623.59534     1.37294    -0.90062     1.16047
  Hartree     5.59349     3.51315     5.17713    -0.00635    -0.22469     0.15524
  E(xc)    -439.38314  -439.51116  -439.48522     0.00377    -0.03725    -0.02323
  Local      21.54903    25.24016    21.61855    -0.13465    -0.05689    -0.68179
  n-local   376.83078   376.83078   376.83078     0.00000     0.00000     0.00000
  augment    17.14289    17.14289    17.14289     0.00000     0.00000     0.00000
  Kinetic   618.06170   623.43974   622.02754    -0.19750     0.90016     0.62705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.87195     7.20672    11.80484     1.03821    -0.31928     1.23774
  in kB       1.84379     2.26291     3.70671     0.32600    -0.10026     0.38865
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.69 kB
  Total+kin.     3.799       4.304       5.956       0.373      -0.264       0.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38146328 eV

  energy  without entropy=     -461.12067186  energy(sigma->0) =     -461.25106757
 
 d Force = 0.2946347E-01[ 0.107E-01, 0.482E-01]  d Energy = 0.2946325E-01 0.221E-06
 d Force = 0.1047409E+00[ 0.637E-01, 0.146E+00]  d Ewald  = 0.1047340E+00 0.689E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.381463  see above
  kinetic energy EKIN   =         9.858836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.31 K)
  nose potential ES     =        -9.894642
  nose kinetic   EPS    =         0.072193
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345076 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5836
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        803.01        795.94

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.7354: real time    6.1360


--------------------------------------- Iteration   1841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.3227: real time    1.3237
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4983: real time    1.5406

 eigenvalue-minimisations  :   724
 total energy-change (2. order) :-0.2449512E-01  (-0.9916253E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0604073 magnetization 

  free energy =  -0.461405958415E+03  energy without entropy=  -0.461143895443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0703: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2643: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2897646E-05  (-0.2897410E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0604203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.461405961313E+03  energy without entropy=  -0.461143898108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1062
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8209: real time    0.8211
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9460: real time    0.9562

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1323451E-07  (-0.6650590E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0604203 magnetization 

  free energy =  -0.461405961299E+03  energy without entropy=  -0.461143899413E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.95610  -631.52946  -623.75061     1.42171    -0.94529     0.95520
  Hartree     5.58397     3.50839     5.12809    -0.02731    -0.21963     0.08576
  E(xc)    -439.38591  -439.50812  -439.48318     0.00414    -0.03585    -0.02173
  Local      21.51746    25.27915    21.73144    -0.07086    -0.01527    -0.49177
  n-local   376.84724   376.84724   376.84724     0.00000     0.00000     0.00000
  augment    17.14290    17.14290    17.14290     0.00000     0.00000     0.00000
  Kinetic   618.07921   623.34173   622.10867    -0.19859     0.88951     0.62238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.91728     7.17034    11.81305     1.12909    -0.32654     1.14984
  in kB       1.85802     2.25148     3.70929     0.35453    -0.10253     0.36105
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.65 kB
  Total+kin.     3.796       4.255       5.911       0.396      -0.271       0.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40596130 eV

  energy  without entropy=     -461.14389941  energy(sigma->0) =     -461.27493036
 
 d Force = 0.2449298E-01[ 0.609E-02, 0.429E-01]  d Energy = 0.2449802E-01-0.504E-05
 d Force = 0.9215893E-01[ 0.520E-01, 0.132E+00]  d Ewald  = 0.9215250E-01 0.643E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.405961  see above
  kinetic energy EKIN   =         9.694043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.19 K)
  nose potential ES     =        -9.706693
  nose kinetic   EPS    =         0.074514
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344098 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5848
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        802.42        796.60

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.6873: real time    6.1026


--------------------------------------- Iteration   1842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1252
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5062: real time    1.5065
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6818: real time    1.7266

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2018677E-01  (-0.9832507E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604349 magnetization 

  free energy =  -0.461426148086E+03  energy without entropy=  -0.461162884956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4389849E-05  (-0.4380599E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6448
  0.6448

  free energy =  -0.461426152476E+03  energy without entropy=  -0.461162891874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1220
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8269: real time    0.8271
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9545: real time    0.9776

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.5092716E-08  (-0.8627874E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604472 magnetization 

  free energy =  -0.461426152481E+03  energy without entropy=  -0.461162890123E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.89239  -631.51223  -623.91284     1.47325    -0.98237     0.75530
  Hartree     5.57829     3.50725     5.07774    -0.04698    -0.21393     0.01855
  E(xc)    -439.38937  -439.50646  -439.48198     0.00453    -0.03446    -0.02011
  Local      21.47462    25.30815    21.84642    -0.00873     0.02398    -0.30652
  n-local   376.87050   376.87050   376.87050     0.00000     0.00000     0.00000
  augment    17.14307    17.14307    17.14307     0.00000     0.00000     0.00000
  Kinetic   618.11273   623.24284   622.18487    -0.20094     0.87660     0.61456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.98597     7.14163    11.81628     1.22113    -0.33018     1.06179
  in kB       1.87959     2.24247     3.71031     0.38343    -0.10368     0.33340
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.62 kB
  Total+kin.     3.798       4.209       5.863       0.420      -0.276       0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42615248 eV

  energy  without entropy=     -461.16289012  energy(sigma->0) =     -461.29452130
 
 d Force = 0.2015953E-01[ 0.208E-02, 0.382E-01]  d Energy = 0.2019118E-01-0.316E-04
 d Force = 0.8130002E-01[ 0.420E-01, 0.121E+00]  d Ewald  = 0.8129435E-01 0.567E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.426152  see above
  kinetic energy EKIN   =         9.527214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.01 K)
  nose potential ES     =        -9.517800
  nose kinetic   EPS    =         0.073619
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343119 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5883
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        802.66        795.78

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8711: real time    6.3654


--------------------------------------- Iteration   1843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4878: real time    1.4938
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6640: real time    1.7126

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1649993E-01  (-0.9635865E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0604793 magnetization 

  free energy =  -0.461442652408E+03  energy without entropy=  -0.461178266690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1163
    SETDIJ:  cpu time    0.0264: real time    0.0277
     EDDAV:  cpu time    1.1496: real time    1.1501
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3291: real time    1.3621

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.3698888E-05  (-0.3698444E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0604945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6563
  0.6563

  free energy =  -0.461442656106E+03  energy without entropy=  -0.461178267923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1154: real time    0.1310
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8515: real time    0.8517
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9952: real time    1.0121

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3941295E-08  (-0.7380998E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0604945 magnetization 

  free energy =  -0.461442656103E+03  energy without entropy=  -0.461178269871E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.82163  -631.48618  -624.08189     1.52713    -1.01144     0.56166
  Hartree     5.57500     3.51098     5.02591    -0.06523    -0.20751    -0.04613
  E(xc)    -439.39352  -439.50573  -439.48140     0.00495    -0.03312    -0.01842
  Local      21.42375    25.32653    21.96363     0.05140     0.06023    -0.12686
  n-local   376.89061   376.89061   376.89061     0.00000     0.00000     0.00000
  augment    17.14341    17.14341    17.14341     0.00000     0.00000     0.00000
  Kinetic   618.16039   623.14352   622.25560    -0.20429     0.86207     0.60358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.06654     7.11165    11.80438     1.31396    -0.32978     0.97384
  in kB       1.90489     2.23306     3.70657     0.41258    -0.10355     0.30578
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.59 kB
  Total+kin.     3.805       4.164       5.810       0.444      -0.280       0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44265610 eV

  energy  without entropy=     -461.17826987  energy(sigma->0) =     -461.31046299
 
 d Force = 0.1648449E-01[-0.125E-02, 0.342E-01]  d Energy = 0.1650362E-01-0.191E-04
 d Force = 0.7224890E-01[ 0.338E-01, 0.111E+00]  d Ewald  = 0.7224373E-01 0.517E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.442656  see above
  kinetic energy EKIN   =         9.363033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.90 K)
  nose potential ES     =        -9.332079
  nose kinetic   EPS    =         0.069575
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342127 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6060
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        802.34        795.94

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9946: real time    6.4235


--------------------------------------- Iteration   1844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.4603: real time    1.4608
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6356: real time    1.6797

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1345953E-01  (-0.9859325E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0605462 magnetization 

  free energy =  -0.461456115639E+03  energy without entropy=  -0.461190681610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0595
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2639

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4035904E-05  (-0.4027377E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0605634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.461456119675E+03  energy without entropy=  -0.461190688093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1054
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8402: real time    0.8404
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9624: real time    0.9740

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1182525E-07  (-0.8005163E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0605634 magnetization 

  free energy =  -0.461456119686E+03  energy without entropy=  -0.461190686634E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.74528  -631.45184  -624.25762     1.58281    -1.03215     0.37510
  Hartree     5.57443     3.51727     4.97277    -0.08212    -0.20035    -0.10821
  E(xc)    -439.39825  -439.50550  -439.48162     0.00542    -0.03185    -0.01673
  Local      21.36615    25.33742    22.08305     0.10943     0.09293     0.04664
  n-local   376.92281   376.92281   376.92281     0.00000     0.00000     0.00000
  augment    17.14395    17.14395    17.14395     0.00000     0.00000     0.00000
  Kinetic   618.22033   623.04411   622.32062    -0.20831     0.84633     0.58939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.17264     7.09672    11.79246     1.40724    -0.32510     0.88621
  in kB       1.93821     2.22837     3.70283     0.44187    -0.10208     0.27827
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.57 kB
  Total+kin.     3.819       4.125       5.757       0.468      -0.283       0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45611969 eV

  energy  without entropy=     -461.19068663  energy(sigma->0) =     -461.32340316
 
 d Force = 0.1348399E-01[-0.394E-02, 0.309E-01]  d Energy = 0.1346358E-01 0.204E-04
 d Force = 0.6504203E-01[ 0.274E-01, 0.103E+00]  d Ewald  = 0.6503775E-01 0.428E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.456120  see above
  kinetic energy EKIN   =         9.205841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.02 K)
  nose potential ES     =        -9.153583
  nose kinetic   EPS    =         0.062736
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341125 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5790
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        803.36        795.90

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.8273: real time    6.2038


--------------------------------------- Iteration   1845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.4940: real time    1.4944
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6700: real time    1.7117

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1109939E-01  (-0.9604136E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0606357 magnetization 

  free energy =  -0.461467219068E+03  energy without entropy=  -0.461200817274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1062: real time    0.1244
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0699: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2887

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4794103E-05  (-0.4804744E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0606503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7053
  0.7053

  free energy =  -0.461467223862E+03  energy without entropy=  -0.461200821747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8610: real time    0.8611
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9931: real time    1.0075

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2191973E-07  (-0.8765331E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0606503 magnetization 

  free energy =  -0.461467223884E+03  energy without entropy=  -0.461200823044E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.66478  -631.40973  -624.43988     1.63972    -1.04416     0.19635
  Hartree     5.57507     3.52748     4.91804    -0.09761    -0.19250    -0.16747
  E(xc)    -439.40332  -439.50550  -439.48307     0.00593    -0.03067    -0.01509
  Local      21.30505    25.34006    22.20505     0.16513     0.12164     0.21328
  n-local   376.96019   376.96019   376.96019     0.00000     0.00000     0.00000
  augment    17.14465    17.14465    17.14465     0.00000     0.00000     0.00000
  Kinetic   618.29018   622.94506   622.37967    -0.21267     0.83010     0.57213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.29555     7.09072    11.77316     1.50050    -0.31561     0.79919
  in kB       1.97680     2.22648     3.69677     0.47115    -0.09910     0.25095
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.55 kB
  Total+kin.     3.840       4.093       5.703       0.491      -0.284       0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46722388 eV

  energy  without entropy=     -461.20082304  energy(sigma->0) =     -461.33402346
 
 d Force = 0.1111747E-01[-0.601E-02, 0.282E-01]  d Energy = 0.1110420E-01 0.133E-04
 d Force = 0.5965593E-01[ 0.228E-01, 0.965E-01]  d Ewald  = 0.5965206E-01 0.388E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.467224  see above
  kinetic energy EKIN   =         9.059520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.47 K)
  nose potential ES     =        -8.986190
  nose kinetic   EPS    =         0.053710
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340185 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6044
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        802.89        796.25

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9255: real time    6.3347


--------------------------------------- Iteration   1846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4780: real time    1.4783
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6536: real time    1.6975

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.9402292E-02  (-0.9388635E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0607340 magnetization 

  free energy =  -0.461476626154E+03  energy without entropy=  -0.461209333793E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1077: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0835: real time    1.0839
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2843: real time    1.3000

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3697616E-05  (-0.3689484E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0607499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  0.5840

  free energy =  -0.461476629851E+03  energy without entropy=  -0.461209341413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8493: real time    0.8495
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9774: real time    0.9957

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.6869868E-08  (-0.7371702E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0607499 magnetization 

  free energy =  -0.461476629844E+03  energy without entropy=  -0.461209339638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.58152  -631.36039  -624.62851     1.69724    -1.04719     0.02603
  Hartree     5.57733     3.53917     4.86181    -0.11166    -0.18390    -0.22371
  E(xc)    -439.40839  -439.50558  -439.48606     0.00646    -0.02955    -0.01352
  Local      21.24150    25.33769    22.32967     0.21827     0.14589     0.37241
  n-local   376.99021   376.99021   376.99021     0.00000     0.00000     0.00000
  augment    17.14549    17.14549    17.14549     0.00000     0.00000     0.00000
  Kinetic   618.36782   622.84684   622.43267    -0.21711     0.81374     0.55183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.42094     7.08194    11.73379     1.59320    -0.30100     0.71305
  in kB       2.01617     2.22373     3.68440     0.50026    -0.09451     0.22390
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.52 kB
  Total+kin.     3.864       4.063       5.646       0.514      -0.283       0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47662984 eV

  energy  without entropy=     -461.20933964  energy(sigma->0) =     -461.34298474
 
 d Force = 0.9414401E-02[-0.738E-02, 0.262E-01]  d Energy = 0.9405960E-02 0.844E-05
 d Force = 0.5602138E-01[ 0.200E-01, 0.921E-01]  d Ewald  = 0.5601806E-01 0.332E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2283


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.476630  see above
  kinetic energy EKIN   =         8.927524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.37 K)
  nose potential ES     =        -8.833513
  nose kinetic   EPS    =         0.043291
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339327 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.6667
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        802.89        796.64

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.9031: real time    6.3928


--------------------------------------- Iteration   1847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1320
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5274: real time    1.5282
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7032: real time    1.7569

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.8376271E-02  (-0.9053572E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608433 magnetization 

  free energy =  -0.461485006122E+03  energy without entropy=  -0.461216906309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.2825

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3687993E-05  (-0.3702582E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523

  free energy =  -0.461485009810E+03  energy without entropy=  -0.461216909505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8567: real time    0.8570
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9834: real time    1.0053

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1046783E-07  (-0.6798964E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608524 magnetization 

  free energy =  -0.461485009820E+03  energy without entropy=  -0.461216910610E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.49684  -631.30430  -624.82331     1.75468    -1.04095    -0.13531
  Hartree     5.57966     3.55354     4.80400    -0.12424    -0.17461    -0.27691
  E(xc)    -439.41315  -439.50565  -439.49056     0.00697    -0.02846    -0.01202
  Local      21.17865    25.32967    22.45698     0.26863     0.16540     0.52371
  n-local   377.02550   377.02550   377.02550     0.00000     0.00000     0.00000
  augment    17.14635    17.14635    17.14635     0.00000     0.00000     0.00000
  Kinetic   618.45074   622.74978   622.47968    -0.22133     0.79790     0.52876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.55942     7.08339    11.68715     1.68471    -0.28072     0.62823
  in kB       2.05965     2.22418     3.66976     0.52900    -0.08815     0.19726
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.51 kB
  Total+kin.     3.894       4.040       5.590       0.537      -0.281      -0.023


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48500982 eV

  energy  without entropy=     -461.21691061  energy(sigma->0) =     -461.35096022
 
 d Force = 0.8372002E-02[-0.813E-02, 0.249E-01]  d Energy = 0.8379976E-02-0.797E-05
 d Force = 0.5403353E-01[ 0.186E-01, 0.894E-01]  d Ewald  = 0.5403033E-01 0.320E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.485010  see above
  kinetic energy EKIN   =         8.812841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.81 K)
  nose potential ES     =        -8.698809
  nose kinetic   EPS    =         0.032392
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338586 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6483
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        802.34        797.66

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9295: real time    6.4003


--------------------------------------- Iteration   1848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5370: real time    1.5375
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7134: real time    1.7534

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.7956912E-02  (-0.9235158E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609382 magnetization 

  free energy =  -0.461492966722E+03  energy without entropy=  -0.461224139126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0365: real time    1.0370
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2279: real time    1.2551

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5999813E-05  (-0.5989397E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6037

  free energy =  -0.461492972722E+03  energy without entropy=  -0.461224147131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8876: real time    0.8880
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0050: real time    1.0288

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2642446E-07  (-0.1096864E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609481 magnetization 

  free energy =  -0.461492972748E+03  energy without entropy=  -0.461224146065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.41201  -631.24194  -625.02403     1.81139    -1.02524    -0.28718
  Hartree     5.58270     3.56863     4.74475    -0.13544    -0.16465    -0.32709
  E(xc)    -439.41743  -439.50567  -439.49609     0.00745    -0.02741    -0.01057
  Local      21.11721    25.31861    22.58690     0.31615     0.17989     0.66693
  n-local   377.05189   377.05189   377.05189     0.00000     0.00000     0.00000
  augment    17.14714    17.14714    17.14714     0.00000     0.00000     0.00000
  Kinetic   618.53673   622.65448   622.52070    -0.22507     0.78289     0.50299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.69474     7.08166    11.61977     1.77447    -0.25452     0.54508
  in kB       2.10214     2.22364     3.64860     0.55718    -0.07992     0.17116
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.49 kB
  Total+kin.     3.926       4.022       5.531       0.559      -0.276      -0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49297275 eV

  energy  without entropy=     -461.22414606  energy(sigma->0) =     -461.35855941
 
 d Force = 0.7943438E-02[-0.828E-02, 0.242E-01]  d Energy = 0.7962928E-02-0.195E-04
 d Force = 0.5354833E-01[ 0.187E-01, 0.883E-01]  d Ewald  = 0.5354520E-01 0.314E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2198


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.492973  see above
  kinetic energy EKIN   =         8.717957
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.86 K)
  nose potential ES     =        -8.584910
  nose kinetic   EPS    =         0.021948
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337978 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6106
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        801.99        797.27

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9413: real time    6.3892


--------------------------------------- Iteration   1849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1223
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.5121: real time    1.5124
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6872: real time    1.7316

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.7986858E-02  (-0.9035199E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610261 magnetization 

  free energy =  -0.461500959580E+03  energy without entropy=  -0.461231490065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0578: real time    1.0581
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2660

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4253722E-05  (-0.4250557E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454

  free energy =  -0.461500963834E+03  energy without entropy=  -0.461231492465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1094
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9081: real time    0.9085
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0339: real time    1.0469

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8959887E-08  (-0.7712305E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610383 magnetization 

  free energy =  -0.461500963842E+03  energy without entropy=  -0.461231493620E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.32824  -631.17371  -625.23040     1.86665    -0.99985    -0.42918
  Hartree     5.58482     3.58559     4.68394    -0.14517    -0.15398    -0.37409
  E(xc)    -439.42124  -439.50555  -439.50192     0.00789    -0.02643    -0.00916
  Local      21.06020    25.30381    22.71943     0.36051     0.18901     0.80167
  n-local   377.07733   377.07733   377.07733     0.00000     0.00000     0.00000
  augment    17.14787    17.14787    17.14787     0.00000     0.00000     0.00000
  Kinetic   618.62359   622.56153   622.55593    -0.22809     0.76920     0.47486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.83283     7.08536    11.54068     1.86180    -0.22204     0.46409
  in kB       2.14550     2.22480     3.62377     0.58460    -0.06972     0.14572
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.48 kB
  Total+kin.     3.962       4.010       5.473       0.581      -0.270      -0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50096384 eV

  energy  without entropy=     -461.23149362  energy(sigma->0) =     -461.36622873
 
 d Force = 0.7998038E-02[-0.806E-02, 0.241E-01]  d Energy = 0.7991094E-02 0.694E-05
 d Force = 0.5438622E-01[ 0.201E-01, 0.887E-01]  d Ewald  = 0.5438327E-01 0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.500964  see above
  kinetic energy EKIN   =         8.644801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.59 K)
  nose potential ES     =        -8.494159
  nose kinetic   EPS    =         0.012842
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337479 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3802: real time    0.5815
    FEWALD:  cpu time    0.0237: real time    0.0252

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        802.03        797.23

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9509: real time    6.3469


--------------------------------------- Iteration   1850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4268: real time    1.4271
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6032: real time    1.6404

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.8467770E-02  (-0.8967918E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0611092 magnetization 

  free energy =  -0.461509431603E+03  energy without entropy=  -0.461239404505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0624: real time    1.0627
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3810232E-05  (-0.3808228E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0611166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  0.6025

  free energy =  -0.461509435413E+03  energy without entropy=  -0.461239409210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8332: real time    0.8334
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9547: real time    0.9744

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.2321394E-07  (-0.7765824E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0611166 magnetization 

  free energy =  -0.461509435437E+03  energy without entropy=  -0.461239408521E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24666  -631.09999  -625.44206     1.91980    -0.96465    -0.56095
  Hartree     5.58653     3.60256     4.62174    -0.15340    -0.14264    -0.41793
  E(xc)    -439.42479  -439.50518  -439.50733     0.00827    -0.02553    -0.00778
  Local      21.00824    25.28761    22.85432     0.40151     0.19263     0.92779
  n-local   377.10410   377.10410   377.10410     0.00000     0.00000     0.00000
  augment    17.14846    17.14846    17.14846     0.00000     0.00000     0.00000
  Kinetic   618.70939   622.47146   622.58554    -0.23020     0.75706     0.44457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.97377     7.09753    11.45329     1.94597    -0.18312     0.38570
  in kB       2.18976     2.22862     3.59633     0.61104    -0.05750     0.12111
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.48 kB
  Total+kin.     4.003       4.007       5.417       0.601      -0.262      -0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50943544 eV

  energy  without entropy=     -461.23940852  energy(sigma->0) =     -461.37442198
 
 d Force = 0.8447598E-02[-0.742E-02, 0.243E-01]  d Energy = 0.8471594E-02-0.240E-04
 d Force = 0.5635619E-01[ 0.225E-01, 0.902E-01]  d Ewald  = 0.5635361E-01 0.258E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.509435  see above
  kinetic energy EKIN   =         8.594814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.04 K)
  nose potential ES     =        -8.428360
  nose kinetic   EPS    =         0.005822
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337160 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.6055
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        802.34        797.42

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.7934: real time    6.1919


--------------------------------------- Iteration   1851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5297: real time    1.5300
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7058: real time    1.7451

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.9241177E-02  (-0.8553491E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0611790 magnetization 

  free energy =  -0.461518676590E+03  energy without entropy=  -0.461248184479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1496: real time    0.1645
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0482: real time    1.0486
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2912: real time    1.3073

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6073273E-05  (-0.6077762E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0611807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.6075

  free energy =  -0.461518682664E+03  energy without entropy=  -0.461248188405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9088: real time    0.9090
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0351: real time    1.0535

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3451987E-07  (-0.1052356E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0611807 magnetization 

  free energy =  -0.461518682698E+03  energy without entropy=  -0.461248189559E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16832  -631.02105  -625.65859     1.97014    -0.91952    -0.68219
  Hartree     5.58674     3.62056     4.55808    -0.16016    -0.13062    -0.45861
  E(xc)    -439.42838  -439.50444  -439.51182     0.00860    -0.02475    -0.00642
  Local      20.96351    25.26930    22.99150     0.43902     0.19055     1.04515
  n-local   377.13360   377.13360   377.13360     0.00000     0.00000     0.00000
  augment    17.14892    17.14892    17.14892     0.00000     0.00000     0.00000
  Kinetic   618.79214   622.38496   622.60966    -0.23120     0.74685     0.41246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.11672     7.12034    11.35985     2.02640    -0.13749     0.31038
  in kB       2.23465     2.23578     3.56699     0.63629    -0.04317     0.09746
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.48 kB
  Total+kin.     4.048       4.013       5.364       0.621      -0.252      -0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51868270 eV

  energy  without entropy=     -461.24818956  energy(sigma->0) =     -461.38343613
 
 d Force = 0.9228830E-02[-0.654E-02, 0.250E-01]  d Energy = 0.9247261E-02-0.184E-04
 d Force = 0.5925505E-01[ 0.257E-01, 0.928E-01]  d Ewald  = 0.5925229E-01 0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.518683  see above
  kinetic energy EKIN   =         8.569000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.23 K)
  nose potential ES     =        -8.388749
  nose kinetic   EPS    =         0.001438
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336994 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.7301
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        802.89        797.34

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    6.0224: real time    6.5596


--------------------------------------- Iteration   1852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5380: real time    1.5382
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7143: real time    1.7539

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1015106E-01  (-0.7909945E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0612311 magnetization 

  free energy =  -0.461528833722E+03  energy without entropy=  -0.461257968814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1105
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0346: real time    1.0353
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2212: real time    1.2386

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5006464E-05  (-0.4983785E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0612373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.6266

  free energy =  -0.461528838729E+03  energy without entropy=  -0.461257973944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1172
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8730: real time    0.8732
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9887: real time    1.0197

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1215085E-07  (-0.8917945E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0612373 magnetization 

  free energy =  -0.461528838741E+03  energy without entropy=  -0.461257973678E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.09419  -630.93717  -625.87947     2.01701    -0.86442    -0.79265
  Hartree     5.58588     3.63817     4.49308    -0.16541    -0.11798    -0.49609
  E(xc)    -439.43227  -439.50318  -439.51511     0.00891    -0.02409    -0.00511
  Local      20.92644    25.25058    23.13066     0.47283     0.18271     1.15360
  n-local   377.15829   377.15829   377.15829     0.00000     0.00000     0.00000
  augment    17.14932    17.14932    17.14932     0.00000     0.00000     0.00000
  Kinetic   618.87052   622.30297   622.62842    -0.23094     0.73870     0.37876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.25250     7.14750    11.25371     2.10241    -0.08507     0.23852
  in kB       2.27728     2.24431     3.53366     0.66016    -0.02671     0.07489
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.48 kB
  Total+kin.     4.096       4.027       5.312       0.639      -0.240      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52883874 eV

  energy  without entropy=     -461.25797368  energy(sigma->0) =     -461.39340621
 
 d Force = 0.1015975E-01[-0.559E-02, 0.259E-01]  d Energy = 0.1015604E-01 0.371E-05
 d Force = 0.6287267E-01[ 0.295E-01, 0.963E-01]  d Ewald  = 0.6286998E-01 0.269E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.528839  see above
  kinetic energy EKIN   =         8.567833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.20 K)
  nose potential ES     =        -8.375962
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.336968 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5945
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        802.27        798.20

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9167: real time    6.3252


--------------------------------------- Iteration   1853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5266: real time    1.5268
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7021: real time    1.7431

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1120124E-01  (-0.7582949E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0612867 magnetization 

  free energy =  -0.461540039965E+03  energy without entropy=  -0.461268900365E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0479: real time    1.0482
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2620

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4891534E-05  (-0.4879511E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0612861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.6290

  free energy =  -0.461540044856E+03  energy without entropy=  -0.461268904068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1045
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8444: real time    0.8446
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9680: real time    0.9774

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.3259674E-07  (-0.9412322E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0612861 magnetization 

  free energy =  -0.461540044889E+03  energy without entropy=  -0.461268904757E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02519  -630.84852  -626.10410     2.05981    -0.79932    -0.89211
  Hartree     5.58281     3.65635     4.42673    -0.16916    -0.10468    -0.53034
  E(xc)    -439.43662  -439.50130  -439.51725     0.00923    -0.02356    -0.00384
  Local      20.89904    25.23055    23.27164     0.50278     0.16893     1.25300
  n-local   377.17318   377.17318   377.17318     0.00000     0.00000     0.00000
  augment    17.14967    17.14967    17.14967     0.00000     0.00000     0.00000
  Kinetic   618.94293   622.22624   622.64191    -0.22928     0.73288     0.34386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37433     7.17467    11.13028     2.17338    -0.02575     0.17057
  in kB       2.31554     2.25284     3.49490     0.68244    -0.00808     0.05356
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.48 kB
  Total+kin.     4.143       4.046       5.261       0.656      -0.226      -0.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54004489 eV

  energy  without entropy=     -461.26890476  energy(sigma->0) =     -461.40447482
 
 d Force = 0.1122239E-01[-0.444E-02, 0.269E-01]  d Energy = 0.1120615E-01 0.162E-04
 d Force = 0.6698123E-01[ 0.337E-01, 0.100E+00]  d Ewald  = 0.6697864E-01 0.259E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.540045  see above
  kinetic energy EKIN   =         8.591429
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.93 K)
  nose potential ES     =        -8.390029
  nose kinetic   EPS    =         0.001551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337094 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.6060
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        802.19        798.32

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    5.8928: real time    6.2961


--------------------------------------- Iteration   1854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5519: real time    1.5525
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7273: real time    1.7674

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1241697E-01  (-0.7607918E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0613200 magnetization 

  free energy =  -0.461552461831E+03  energy without entropy=  -0.461281145400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0715: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5757041E-05  (-0.5757255E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0613104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6079
  0.6079

  free energy =  -0.461552467588E+03  energy without entropy=  -0.461281151218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1122
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8609: real time    0.8611
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9870: real time    1.0018

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3348850E-07  (-0.1033171E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0613104 magnetization 

  free energy =  -0.461552467622E+03  energy without entropy=  -0.461281151381E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.96214  -630.75522  -626.33178     2.09791    -0.72430    -0.98039
  Hartree     5.57825     3.67370     4.35930    -0.17126    -0.09075    -0.56144
  E(xc)    -439.44137  -439.49885  -439.51848     0.00958    -0.02315    -0.00264
  Local      20.88109    25.21067    23.41405     0.52848     0.14917     1.34338
  n-local   377.18517   377.18517   377.18517     0.00000     0.00000     0.00000
  augment    17.14983    17.14983    17.14983     0.00000     0.00000     0.00000
  Kinetic   619.00823   622.15552   622.64988    -0.22615     0.72950     0.30798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48756     7.20931    10.99647     2.23857     0.04047     0.10689
  in kB       2.35109     2.26372     3.45289     0.70291     0.01271     0.03356
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.49 kB
  Total+kin.     4.191       4.075       5.211       0.672      -0.210      -0.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55246762 eV

  energy  without entropy=     -461.28115138  energy(sigma->0) =     -461.41680950
 
 d Force = 0.1240237E-01[-0.325E-02, 0.281E-01]  d Energy = 0.1242273E-01-0.204E-04
 d Force = 0.7134295E-01[ 0.380E-01, 0.105E+00]  d Ewald  = 0.7134002E-01 0.292E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.552468  see above
  kinetic energy EKIN   =         8.639555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.43 K)
  nose potential ES     =        -8.430367
  nose kinetic   EPS    =         0.005861
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337419 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.6112
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        801.80        797.46

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    5.9642: real time    6.3667


--------------------------------------- Iteration   1855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5498: real time    1.5500
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7259: real time    1.7654

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1351708E-01  (-0.7622267E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0613221 magnetization 

  free energy =  -0.461565984667E+03  energy without entropy=  -0.461294592760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2673

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5496329E-05  (-0.5477372E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0613144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.461565990163E+03  energy without entropy=  -0.461294597452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1097
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8965: real time    0.8967
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0213: real time    1.0351

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1601347E-07  (-0.1040307E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0613144 magnetization 

  free energy =  -0.461565990179E+03  energy without entropy=  -0.461294597469E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.90580  -630.65735  -626.56172     2.13076    -0.63948    -1.05739
  Hartree     5.57101     3.69146     4.29090    -0.17180    -0.07618    -0.58933
  E(xc)    -439.44619  -439.49591  -439.51903     0.00996    -0.02288    -0.00148
  Local      20.87422    25.18961    23.55756     0.54990     0.12332     1.42456
  n-local   377.19576   377.19576   377.19576     0.00000     0.00000     0.00000
  augment    17.14986    17.14986    17.14986     0.00000     0.00000     0.00000
  Kinetic   619.06549   622.09149   622.65249    -0.22143     0.72868     0.27162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59285     7.25343    10.85432     2.29740     0.11346     0.04798
  in kB       2.38415     2.27757     3.40825     0.72138     0.03563     0.01507
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.51 kB
  Total+kin.     4.241       4.112       5.164       0.686      -0.192      -0.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56599018 eV

  energy  without entropy=     -461.29459747  energy(sigma->0) =     -461.43029382
 
 d Force = 0.1351223E-01[-0.225E-02, 0.293E-01]  d Energy = 0.1352256E-01-0.103E-04
 d Force = 0.7572688E-01[ 0.423E-01, 0.109E+00]  d Ewald  = 0.7572421E-01 0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.565990  see above
  kinetic energy EKIN   =         8.711436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.66 K)
  nose potential ES     =        -8.495787
  nose kinetic   EPS    =         0.012452
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337889 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5945
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        801.99        797.58

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.9890: real time    6.3990


--------------------------------------- Iteration   1856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5627: real time    1.5630
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7384: real time    1.7770

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1450174E-01  (-0.7911596E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0613100 magnetization 

  free energy =  -0.461580491900E+03  energy without entropy=  -0.461309122448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0821: real time    1.0824
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2678: real time    1.2850

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5001024E-05  (-0.4971096E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0612998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5949
  0.5949

  free energy =  -0.461580496902E+03  energy without entropy=  -0.461309126844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1102
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8550: real time    0.8552
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9782: real time    0.9948

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2654451E-07  (-0.9763017E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0612998 magnetization 

  free energy =  -0.461580496928E+03  energy without entropy=  -0.461309127172E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2941
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85684  -630.55491  -626.79302     2.15784    -0.54506    -1.12300
  Hartree     5.56179     3.70842     4.22180    -0.17072    -0.06102    -0.61407
  E(xc)    -439.45056  -439.49262  -439.51913     0.01033    -0.02275    -0.00034
  Local      20.87785    25.16859    23.70166     0.56681     0.09139     1.49663
  n-local   377.20448   377.20448   377.20448     0.00000     0.00000     0.00000
  augment    17.14976    17.14976    17.14976     0.00000     0.00000     0.00000
  Kinetic   619.11429   622.03490   622.64971    -0.21517     0.73046     0.23497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68928     7.30712    10.70377     2.34910     0.19302    -0.00581
  in kB       2.41443     2.29443     3.36098     0.73761     0.06061    -0.00183
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.52 kB
  Total+kin.     4.292       4.158       5.119       0.698      -0.171      -0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58049693 eV

  energy  without entropy=     -461.30912717  energy(sigma->0) =     -461.44481205
 
 d Force = 0.1449112E-01[-0.131E-02, 0.303E-01]  d Energy = 0.1450675E-01-0.156E-04
 d Force = 0.7989818E-01[ 0.462E-01, 0.114E+00]  d Ewald  = 0.7989490E-01 0.327E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.580497  see above
  kinetic energy EKIN   =         8.805867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.59 K)
  nose potential ES     =        -8.584515
  nose kinetic   EPS    =         0.020637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338508 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3765: real time    0.5582
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        801.48        798.32

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9640: real time    6.3153


--------------------------------------- Iteration   1857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5232: real time    1.5236
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6998: real time    1.7383

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1529917E-01  (-0.8644929E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0612817 magnetization 

  free energy =  -0.461595796070E+03  energy without entropy=  -0.461324545020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0551: real time    1.0555
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2440: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5549593E-05  (-0.5540362E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0612644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.461595801620E+03  energy without entropy=  -0.461324550643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8744: real time    0.8749
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0032: real time    1.0228

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3584273E-07  (-0.9666965E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0612644 magnetization 

  free energy =  -0.461595801655E+03  energy without entropy=  -0.461324550192E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2151: real time    0.2151
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.81583  -630.44790  -627.02468     2.17867    -0.44135    -1.17720
  Hartree     5.54991     3.72563     4.15209    -0.16809    -0.04528    -0.63560
  E(xc)    -439.45388  -439.48913  -439.51883     0.01065    -0.02282     0.00077
  Local      20.89274    25.14633    23.84598     0.57920     0.05329     1.55944
  n-local   377.20633   377.20633   377.20633     0.00000     0.00000     0.00000
  augment    17.14950    17.14950    17.14950     0.00000     0.00000     0.00000
  Kinetic   619.15423   621.98611   622.64170    -0.20735     0.73512     0.19855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.77151     7.36538    10.54060     2.39309     0.27895    -0.05404
  in kB       2.44025     2.31273     3.30974     0.75143     0.08759    -0.01697
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.54 kB
  Total+kin.     4.342       4.211       5.075       0.708      -0.149      -0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59580166 eV

  energy  without entropy=     -461.32455019  energy(sigma->0) =     -461.46017592
 
 d Force = 0.1528470E-01[-0.669E-03, 0.312E-01]  d Energy = 0.1530473E-01-0.200E-04
 d Force = 0.8363147E-01[ 0.497E-01, 0.118E+00]  d Ewald  = 0.8362835E-01 0.311E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.595802  see above
  kinetic energy EKIN   =         8.921182
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.18 K)
  nose potential ES     =        -8.694220
  nose kinetic   EPS    =         0.029577
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339263 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6191
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        802.15        798.48

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.9391: real time    6.3713


--------------------------------------- Iteration   1858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5805: real time    1.5807
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7556: real time    1.7984

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1578008E-01  (-0.8938601E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612290 magnetization 

  free energy =  -0.461611581703E+03  energy without entropy=  -0.461340540192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0584: real time    1.0588
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2813

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6803710E-05  (-0.6779834E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5957
  0.5957

  free energy =  -0.461611588507E+03  energy without entropy=  -0.461340545132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1512
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0195: real time    1.0196
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1281: real time    1.1932

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4560798E-07  (-0.1226047E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0612101 magnetization 

  free energy =  -0.461611588552E+03  energy without entropy=  -0.461340546425E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.78326  -630.33622  -627.25562     2.19281    -0.32875    -1.22001
  Hartree     5.53600     3.74227     4.08196    -0.16373    -0.02902    -0.65403
  E(xc)    -439.45558  -439.48559  -439.51806     0.01083    -0.02312     0.00184
  Local      20.91821    25.12336    23.98999     0.58672     0.00907     1.61316
  n-local   377.20997   377.20997   377.20997     0.00000     0.00000     0.00000
  augment    17.14907    17.14907    17.14907     0.00000     0.00000     0.00000
  Kinetic   619.18523   621.94585   622.62859    -0.19803     0.74264     0.16259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.84815     7.43724    10.37441     2.42859     0.37082    -0.09645
  in kB       2.46431     2.33529     3.25756     0.76258     0.11644    -0.03028
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.57 kB
  Total+kin.     4.393       4.274       5.034       0.716      -0.125      -0.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61158855 eV

  energy  without entropy=     -461.34054643  energy(sigma->0) =     -461.47606749
 
 d Force = 0.1575688E-01[-0.361E-03, 0.319E-01]  d Energy = 0.1578690E-01-0.300E-04
 d Force = 0.8671155E-01[ 0.523E-01, 0.121E+00]  d Ewald  = 0.8670783E-01 0.372E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.611589  see above
  kinetic energy EKIN   =         9.055144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.34 K)
  nose potential ES     =        -8.822055
  nose kinetic   EPS    =         0.038359
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340140 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5752
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6404.49 KBytes
  max/ min on nodes  :        802.66        797.97

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.1284: real time    6.5675


--------------------------------------- Iteration   1859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1270
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5486: real time    1.5490
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7249: real time    1.7719

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1589304E-01  (-0.8055102E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0611551 magnetization 

  free energy =  -0.461627481547E+03  energy without entropy=  -0.461356732123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0594: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7164628E-05  (-0.7155486E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0611365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  0.6306

  free energy =  -0.461627488711E+03  energy without entropy=  -0.461356739543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8790: real time    0.8796
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0114: real time    1.0289

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.7548078E-07  (-0.1276353E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0611365 magnetization 

  free energy =  -0.461627488787E+03  energy without entropy=  -0.461356739036E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.75954  -630.21982  -627.48466     2.19987    -0.20774    -1.25151
  Hartree     5.51928     3.75942     4.01182    -0.15769    -0.01218    -0.66934
  E(xc)    -439.45527  -439.48209  -439.51672     0.01084    -0.02370     0.00286
  Local      20.95481    25.09833    24.13278     0.58930    -0.04137     1.65775
  n-local   377.21295   377.21295   377.21295     0.00000     0.00000     0.00000
  augment    17.14848    17.14848    17.14848     0.00000     0.00000     0.00000
  Kinetic   619.20719   621.91426   622.61088    -0.18722     0.75314     0.12765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91642     7.52003    10.20403     2.45510     0.46815    -0.13259
  in kB       2.48575     2.36129     3.20406     0.77090     0.14700    -0.04163
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.60 kB
  Total+kin.     4.444       4.345       4.996       0.721      -0.099      -0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62748879 eV

  energy  without entropy=     -461.35673904  energy(sigma->0) =     -461.49211391
 
 d Force = 0.1588090E-01[-0.415E-03, 0.322E-01]  d Energy = 0.1590023E-01-0.193E-04
 d Force = 0.8892282E-01[ 0.541E-01, 0.124E+00]  d Ewald  = 0.8891896E-01 0.386E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.627489  see above
  kinetic energy EKIN   =         9.205021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.00 K)
  nose potential ES     =        -8.964713
  nose kinetic   EPS    =         0.046080
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341101 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5998
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        802.30        797.66

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.9723: real time    6.3896


--------------------------------------- Iteration   1860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5194: real time    1.5196
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6956: real time    1.7364

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1556639E-01  (-0.8266027E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0610652 magnetization 

  free energy =  -0.461643055105E+03  energy without entropy=  -0.461372673851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0620: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2545: real time    1.2701

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5964782E-05  (-0.5939818E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0610461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  0.6119

  free energy =  -0.461643061069E+03  energy without entropy=  -0.461372677822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8555: real time    0.8557
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9800: real time    1.0017

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3595869E-07  (-0.1093735E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0610461 magnetization 

  free energy =  -0.461643061105E+03  energy without entropy=  -0.461372679621E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.74494  -630.09862  -627.71054     2.19952    -0.07895    -1.27184
  Hartree     5.50072     3.77616     3.94188    -0.14989     0.00516    -0.68158
  E(xc)    -439.45283  -439.47872  -439.51486     0.01069    -0.02453     0.00382
  Local      21.00121    25.07168    24.27374     0.58669    -0.09791     1.69340
  n-local   377.20375   377.20375   377.20375     0.00000     0.00000     0.00000
  augment    17.14775    17.14775    17.14775     0.00000     0.00000     0.00000
  Kinetic   619.22044   621.89187   622.58886    -0.17502     0.76657     0.09390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.96460     7.60238    10.01909     2.47198     0.57034    -0.16229
  in kB       2.50088     2.38714     3.14599     0.77620     0.17909    -0.05096
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.62 kB
  Total+kin.     4.490       4.420       4.957       0.725      -0.071      -0.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64306111 eV

  energy  without entropy=     -461.37267962  energy(sigma->0) =     -461.50787036
 
 d Force = 0.1555502E-01[-0.995E-03, 0.321E-01]  d Energy = 0.1557232E-01-0.173E-04
 d Force = 0.9007641E-01[ 0.547E-01, 0.125E+00]  d Ewald  = 0.9007239E-01 0.402E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.643061  see above
  kinetic energy EKIN   =         9.367490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.04 K)
  nose potential ES     =        -9.118495
  nose kinetic   EPS    =         0.051936
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342130 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5916
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        802.38        797.50

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.9115: real time    6.3101


--------------------------------------- Iteration   1861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1258
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time    1.5280: real time    1.5283
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7059: real time    1.7504

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1466657E-01  (-0.7487682E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0609698 magnetization 

  free energy =  -0.461657727638E+03  energy without entropy=  -0.461387776730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0693: real time    1.0695
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2576: real time    1.2752

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6369972E-05  (-0.6349784E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0609468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.461657734008E+03  energy without entropy=  -0.461387783998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1096
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8945: real time    0.8948
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0191: real time    1.0335

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5377797E-07  (-0.1203563E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0609468 magnetization 

  free energy =  -0.461657734062E+03  energy without entropy=  -0.461387782573E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.73961  -629.97254  -627.93195     2.19150     0.05690    -1.28122
  Hartree     5.47955     3.79376     3.87257    -0.14034     0.02291    -0.69067
  E(xc)    -439.44849  -439.47541  -439.51271     0.01042    -0.02556     0.00471
  Local      21.05777    25.04167    24.41191     0.57876    -0.16045     1.72009
  n-local   377.19316   377.19316   377.19316     0.00000     0.00000     0.00000
  augment    17.14693    17.14693    17.14693     0.00000     0.00000     0.00000
  Kinetic   619.22538   621.87862   622.56323    -0.16152     0.78309     0.06189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.00321     7.69470     9.83164     2.47882     0.67690    -0.18518
  in kB       2.51301     2.41613     3.08713     0.77835     0.21255    -0.05815
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.65 kB
  Total+kin.     4.533       4.501       4.920       0.725      -0.041      -0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65773406 eV

  energy  without entropy=     -461.38778257  energy(sigma->0) =     -461.52275832
 
 d Force = 0.1464498E-01[-0.221E-02, 0.315E-01]  d Energy = 0.1467296E-01-0.280E-04
 d Force = 0.9000746E-01[ 0.540E-01, 0.126E+00]  d Ewald  = 0.9000323E-01 0.422E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.657734  see above
  kinetic energy EKIN   =         9.538607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.36 K)
  nose potential ES     =        -9.279392
  nose kinetic   EPS    =         0.055303
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343215 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3771: real time    0.5850
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        802.30        797.77

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.9706: real time    6.3683


--------------------------------------- Iteration   1862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1199
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5796: real time    1.5799
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7546: real time    1.7946

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1320018E-01  (-0.7510061E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608658 magnetization 

  free energy =  -0.461670934184E+03  energy without entropy=  -0.461401464957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1113
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2760

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7757469E-05  (-0.7709131E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.5856

  free energy =  -0.461670941941E+03  energy without entropy=  -0.461401469428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9062: real time    0.9066
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0325: real time    1.0523

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4963840E-07  (-0.1505086E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608450 magnetization 

  free energy =  -0.461670941991E+03  energy without entropy=  -0.461401471880E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2262: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.74358  -629.84153  -628.14756     2.17558     0.19896    -1.27994
  Hartree     5.45679     3.81150     3.80409    -0.12894     0.04104    -0.69674
  E(xc)    -439.44277  -439.47203  -439.51070     0.01010    -0.02668     0.00552
  Local      21.12290    25.00843    24.54654     0.56525    -0.22883     1.73816
  n-local   377.18691   377.18691   377.18691     0.00000     0.00000     0.00000
  augment    17.14611    17.14611    17.14611     0.00000     0.00000     0.00000
  Kinetic   619.22273   621.87495   622.53445    -0.14683     0.80260     0.03176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03760     7.80283     9.64835     2.47515     0.78709    -0.20124
  in kB       2.52380     2.45009     3.02958     0.77720     0.24714    -0.06319
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.68 kB
  Total+kin.     4.576       4.590       4.886       0.724      -0.010      -0.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67094199 eV

  energy  without entropy=     -461.40147188  energy(sigma->0) =     -461.53620694
 
 d Force = 0.1319792E-01[-0.386E-02, 0.303E-01]  d Energy = 0.1320793E-01-0.100E-04
 d Force = 0.8858041E-01[ 0.520E-01, 0.125E+00]  d Ewald  = 0.8857612E-01 0.429E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.670942  see above
  kinetic energy EKIN   =         9.714009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.81 K)
  nose potential ES     =        -9.443179
  nose kinetic   EPS    =         0.055812
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344300 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6793
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        802.30        797.85

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    6.0334: real time    6.5269


--------------------------------------- Iteration   1863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1247
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5871: real time    1.5876
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7625: real time    1.8065

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1123120E-01  (-0.7454644E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607628 magnetization 

  free energy =  -0.461682173138E+03  energy without entropy=  -0.461413220514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0461: real time    1.0463
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2362: real time    1.2560

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9044706E-05  (-0.9033961E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485

  free energy =  -0.461682182183E+03  energy without entropy=  -0.461413231601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1142
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9694: real time    0.9697
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0966: real time    1.1141

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9317228E-07  (-0.1539162E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607385 magnetization 

  free energy =  -0.461682182276E+03  energy without entropy=  -0.461413229580E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.75676  -629.70557  -628.35604     2.15163     0.34625    -1.26837
  Hartree     5.43182     3.83068     3.73694    -0.11587     0.05941    -0.69977
  E(xc)    -439.43643  -439.46851  -439.50933     0.00977    -0.02785     0.00621
  Local      21.19664    24.97011    24.67656     0.54623    -0.30282     1.74762
  n-local   377.17557   377.17557   377.17557     0.00000     0.00000     0.00000
  augment    17.14525    17.14525    17.14525     0.00000     0.00000     0.00000
  Kinetic   619.21312   621.88058   622.50337    -0.13106     0.82518     0.00399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05772     7.91662     9.46083     2.46069     0.90017    -0.21031
  in kB       2.53012     2.48581     2.97069     0.77266     0.28265    -0.06604
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.72 kB
  Total+kin.     4.612       4.682       4.851       0.719       0.023      -0.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68218228 eV

  energy  without entropy=     -461.41322958  energy(sigma->0) =     -461.54770593
 
 d Force = 0.1121711E-01[-0.613E-02, 0.286E-01]  d Energy = 0.1124028E-01-0.232E-04
 d Force = 0.8570087E-01[ 0.484E-01, 0.123E+00]  d Ewald  = 0.8569651E-01 0.436E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2247


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.682182  see above
  kinetic energy EKIN   =         9.888935
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.24 K)
  nose potential ES     =        -9.605530
  nose kinetic   EPS    =         0.053391
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345387 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6854
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        803.05        797.11

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.1066: real time    6.7411


--------------------------------------- Iteration   1864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1261
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5962: real time    1.5966
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7718: real time    1.8193

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.8657688E-02  (-0.7631209E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0606609 magnetization 

  free energy =  -0.461690839871E+03  energy without entropy=  -0.461422431183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1169
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0593: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1025274E-04  (-0.1021305E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0606387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5889
  0.5889

  free energy =  -0.461690850124E+03  energy without entropy=  -0.461422438101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9668: real time    0.9673
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0921: real time    1.1105

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.8586812E-07  (-0.1864139E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0606387 magnetization 

  free energy =  -0.461690850210E+03  energy without entropy=  -0.461422441345E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0642
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -624.77889  -629.56470  -628.55609     2.11958     0.49768    -1.24695
  Hartree     5.40582     3.85052     3.67126    -0.10102     0.07808    -0.69991
  E(xc)    -439.43018  -439.46495  -439.50895     0.00946    -0.02911     0.00674
  Local      21.27707    24.92698    24.80126     0.52138    -0.38217     1.74896
  n-local   377.16408   377.16408   377.16408     0.00000     0.00000     0.00000
  augment    17.14445    17.14445    17.14445     0.00000     0.00000     0.00000
  Kinetic   619.19751   621.89560   622.47076    -0.11436     0.85057    -0.02133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06837     8.04049     9.27528     2.43505     1.01505    -0.21248
  in kB       2.53346     2.52471     2.91243     0.76461     0.31872    -0.06672
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.75 kB
  Total+kin.     4.644       4.777       4.818       0.712       0.058      -0.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69085021 eV

  energy  without entropy=     -461.42244134  energy(sigma->0) =     -461.55664578
 
 d Force = 0.8650161E-02[-0.895E-02, 0.263E-01]  d Energy = 0.8667934E-02-0.178E-04
 d Force = 0.8131329E-01[ 0.434E-01, 0.119E+00]  d Ewald  = 0.8130878E-01 0.451E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2212


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.690850  see above
  kinetic energy EKIN   =        10.058270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.51 K)
  nose potential ES     =        -9.762128
  nose kinetic   EPS    =         0.048280
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346429 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.7572
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        803.48        797.81

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.1161: real time    6.7110


--------------------------------------- Iteration   1865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1278
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5615: real time    1.5619
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7370: real time    1.7866

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5583963E-02  (-0.7046337E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605750 magnetization 

  free energy =  -0.461696434087E+03  energy without entropy=  -0.461428579168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1194
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7140507E-05  (-0.7136348E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7237
  0.7237

  free energy =  -0.461696441228E+03  energy without entropy=  -0.461428589148E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.9569: real time    0.9571
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.0835: real time    1.1024

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.8234429E-07  (-0.1384654E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605498 magnetization 

  free energy =  -0.461696441310E+03  energy without entropy=  -0.461428586724E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.80958  -629.41904  -628.74648     2.07945     0.65207    -1.21622
  Hartree     5.37816     3.87245     3.60761    -0.08444     0.09691    -0.69708
  E(xc)    -439.42462  -439.46181  -439.50979     0.00918    -0.03057     0.00710
  Local      21.36398    24.87728    24.91943     0.49076    -0.46649     1.74208
  n-local   377.15463   377.15463   377.15463     0.00000     0.00000     0.00000
  augment    17.14371    17.14371    17.14371     0.00000     0.00000     0.00000
  Kinetic   619.17680   621.91911   622.43786    -0.09686     0.87873    -0.04365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07159     8.17484     9.09547     2.39809     1.13065    -0.20777
  in kB       2.53448     2.56690     2.85597     0.75300     0.35502    -0.06524
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.78 kB
  Total+kin.     4.669       4.874       4.786       0.703       0.094      -0.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69644131 eV

  energy  without entropy=     -461.42858672  energy(sigma->0) =     -461.56251402
 
 d Force = 0.5581580E-02[-0.122E-01, 0.234E-01]  d Energy = 0.5591100E-02-0.952E-05
 d Force = 0.7540547E-01[ 0.369E-01, 0.114E+00]  d Ewald  = 0.7540153E-01 0.393E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2264


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.696441  see above
  kinetic energy EKIN   =        10.216833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.43 K)
  nose potential ES     =        -9.908797
  nose kinetic   EPS    =         0.041016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347389 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.7016
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        803.91        798.12

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0587: real time    6.6203


--------------------------------------- Iteration   1866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5382: real time    1.5386
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7132: real time    1.7541

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2149013E-02  (-0.7386488E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0604917 magnetization 

  free energy =  -0.461698590240E+03  energy without entropy=  -0.461431291583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0585: real time    0.0590
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6962661E-05  (-0.6923509E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0604665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713

  free energy =  -0.461698597203E+03  energy without entropy=  -0.461431292519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9516: real time    0.9524
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0778: real time    1.0937

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3084688E-07  (-0.1468661E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0604665 magnetization 

  free energy =  -0.461698597234E+03  energy without entropy=  -0.461431296899E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3354
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.84825  -629.26878  -628.92609     2.03133     0.80812    -1.17677
  Hartree     5.35023     3.89554     3.54606    -0.06615     0.11569    -0.69152
  E(xc)    -439.42006  -439.45976  -439.51170     0.00891    -0.03226     0.00728
  Local      21.45496    24.82168    25.03045     0.45419    -0.55502     1.72759
  n-local   377.14829   377.14829   377.14829     0.00000     0.00000     0.00000
  augment    17.14299    17.14299    17.14299     0.00000     0.00000     0.00000
  Kinetic   619.15209   621.95071   622.40530    -0.07865     0.90917    -0.06294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06876     8.31918     8.92380     2.34964     1.24570    -0.19637
  in kB       2.53359     2.61222     2.80207     0.73779     0.39115    -0.06166
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.80 kB
  Total+kin.     4.688       4.972       4.754       0.690       0.130      -0.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69859723 eV

  energy  without entropy=     -461.43129690  energy(sigma->0) =     -461.56494707
 
 d Force = 0.2129763E-02[-0.158E-01, 0.201E-01]  d Energy = 0.2155924E-02-0.262E-04
 d Force = 0.6803071E-01[ 0.289E-01, 0.107E+00]  d Ewald  = 0.6802657E-01 0.414E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.698597  see above
  kinetic energy EKIN   =        10.359579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.87 K)
  nose potential ES     =       -10.041623
  nose kinetic   EPS    =         0.032375
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348267 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.7056
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        802.73        798.28

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    6.0408: real time    6.5675


--------------------------------------- Iteration   1867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4708: real time    1.4712
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6462: real time    1.6888

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1616815E-02  (-0.7577943E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0604125 magnetization 

  free energy =  -0.461696980388E+03  energy without entropy=  -0.461430218159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1209
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.2762

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4018008E-05  (-0.4002734E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0603855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194

  free energy =  -0.461696984406E+03  energy without entropy=  -0.461430226249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.7934: real time    0.7938
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9109: real time    0.9339

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.4177764E-08  (-0.7973188E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0603855 magnetization 

  free energy =  -0.461696984410E+03  energy without entropy=  -0.461430222822E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3355: real time    0.3362
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89421  -629.11424  -629.09397     1.97537     0.96445    -1.12929
  Hartree     5.32125     3.92139     3.48733    -0.04625     0.13436    -0.68319
  E(xc)    -439.41658  -439.45939  -439.51423     0.00865    -0.03420     0.00725
  Local      21.54980    24.75828    25.13303     0.41181    -0.64726     1.70556
  n-local   377.13247   377.13247   377.13247     0.00000     0.00000     0.00000
  augment    17.14230    17.14230    17.14230     0.00000     0.00000     0.00000
  Kinetic   619.12474   621.98920   622.37398    -0.05986     0.94177    -0.07877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04828     8.45851     8.74942     2.28972     1.35913    -0.17844
  in kB       2.52716     2.65597     2.74731     0.71897     0.42677    -0.05603
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.83 kB
  Total+kin.     4.697       5.064       4.720       0.675       0.167      -0.360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69698441 eV

  energy  without entropy=     -461.43022282  energy(sigma->0) =     -461.56360362
 
 d Force =-0.1613941E-02[-0.197E-01, 0.165E-01]  d Energy =-0.1612824E-02-0.112E-05
 d Force = 0.5929133E-01[ 0.197E-01, 0.989E-01]  d Ewald  = 0.5928807E-01 0.326E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.696984  see above
  kinetic energy EKIN   =        10.481797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.66 K)
  nose potential ES     =       -10.157088
  nose kinetic   EPS    =         0.023285
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348991 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.6604
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6396.13 KBytes
  max/ min on nodes  :        802.30        798.24

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    5.7921: real time    6.2738


--------------------------------------- Iteration   1868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1284
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5331: real time    1.5387
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7092: real time    1.7627

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.5661388E-02  (-0.7962567E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0603298 magnetization 

  free energy =  -0.461691323018E+03  energy without entropy=  -0.461425078234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0603: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2553: real time    1.2744

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3944519E-05  (-0.3915510E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0603068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625

  free energy =  -0.461691326963E+03  energy without entropy=  -0.461425077541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1105: real time    0.1343
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8746: real time    0.8750
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0134: real time    1.0376

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.8655206E-08  (-0.8435371E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0603068 magnetization 

  free energy =  -0.461691326971E+03  energy without entropy=  -0.461425081486E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.94661  -628.95584  -629.24931     1.91183     1.11965    -1.07450
  Hartree     5.29246     3.94908     3.43134    -0.02479     0.15276    -0.67226
  E(xc)    -439.41404  -439.46092  -439.51659     0.00835    -0.03627     0.00698
  Local      21.64621    24.68785    25.22680     0.36359    -0.74245     1.67654
  n-local   377.12294   377.12294   377.12294     0.00000     0.00000     0.00000
  augment    17.14165    17.14165    17.14165     0.00000     0.00000     0.00000
  Kinetic   619.09593   622.03398   622.34454    -0.04057     0.97590    -0.09116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02705     8.60724     8.58987     2.21841     1.46959    -0.15440
  in kB       2.52049     2.70267     2.69721     0.69658     0.46145    -0.04848
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.85 kB
  Total+kin.     4.699       5.154       4.687       0.658       0.205      -0.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69132697 eV

  energy  without entropy=     -461.42508149  energy(sigma->0) =     -461.55820423
 
 d Force =-0.5677521E-02[-0.240E-01, 0.126E-01]  d Energy =-0.5657439E-02-0.201E-04
 d Force = 0.4933246E-01[ 0.927E-02, 0.894E-01]  d Ewald  = 0.4932938E-01 0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2269


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.691327  see above
  kinetic energy EKIN   =        10.579203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.69 K)
  nose potential ES     =       -10.252177
  nose kinetic   EPS    =         0.014720
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349581 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6723
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        802.97        797.50

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9768: real time    6.4981


--------------------------------------- Iteration   1869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1268
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4563: real time    1.4580
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6323: real time    1.6804

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.1000760E-01  (-0.8330590E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0602568 magnetization 

  free energy =  -0.461681319360E+03  energy without entropy=  -0.461415552449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1224
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2860

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4507625E-05  (-0.4485500E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0602442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6857
  0.6857

  free energy =  -0.461681323868E+03  energy without entropy=  -0.461415562179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1207
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8842: real time    0.8844
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0099: real time    1.0348

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2770685E-07  (-0.8390109E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0602442 magnetization 

  free energy =  -0.461681323895E+03  energy without entropy=  -0.461415558060E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.00449  -628.79410  -629.39153     1.84103     1.27226    -1.01319
  Hartree     5.26346     3.97969     3.37883    -0.00195     0.17067    -0.65872
  E(xc)    -439.41224  -439.46416  -439.51798     0.00795    -0.03838     0.00652
  Local      21.74365    24.60914    25.31060     0.30977    -0.83976     1.64071
  n-local   377.12480   377.12480   377.12480     0.00000     0.00000     0.00000
  augment    17.14115    17.14115    17.14115     0.00000     0.00000     0.00000
  Kinetic   619.06700   622.08410   622.31799    -0.02088     1.01126    -0.09976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01183     8.76911     8.45236     2.13592     1.57605    -0.12444
  in kB       2.51571     2.75350     2.65404     0.67068     0.49488    -0.03907
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.87 kB
  Total+kin.     4.695       5.243       4.658       0.638       0.243      -0.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68132390 eV

  energy  without entropy=     -461.41555806  energy(sigma->0) =     -461.54844098
 
 d Force =-0.1000381E-01[-0.284E-01, 0.837E-02]  d Energy =-0.1000308E-01-0.731E-06
 d Force = 0.3836577E-01[-0.204E-02, 0.788E-01]  d Ewald  = 0.3836304E-01 0.273E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2309


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.681324  see above
  kinetic energy EKIN   =        10.648253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.84 K)
  nose potential ES     =       -10.324488
  nose kinetic   EPS    =         0.007583
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349976 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3743: real time    0.7345
    FEWALD:  cpu time    0.0230: real time    0.0236

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        802.93        797.66

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.8780: real time    6.4926


--------------------------------------- Iteration   1870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1260
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5139: real time    1.5144
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6899: real time    1.7353

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1442973E-01  (-0.8692734E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602132 magnetization 

  free energy =  -0.461666894142E+03  energy without entropy=  -0.461401567499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0569: real time    1.0571
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2646

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5532011E-05  (-0.5495771E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.461666899675E+03  energy without entropy=  -0.461401568016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8658: real time    0.8662
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9922: real time    1.0074

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2573142E-07  (-0.1104968E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0602026 magnetization 

  free energy =  -0.461666899700E+03  energy without entropy=  -0.461401572440E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.06680  -628.62968  -629.52027     1.76336     1.42084    -0.94619
  Hartree     5.23516     4.01260     3.32958     0.02214     0.18792    -0.64280
  E(xc)    -439.41105  -439.46867  -439.51772     0.00744    -0.04047     0.00591
  Local      21.84028    24.52270    25.38449     0.25048    -0.93817     1.59866
  n-local   377.12853   377.12853   377.12853     0.00000     0.00000     0.00000
  augment    17.14081    17.14081    17.14081     0.00000     0.00000     0.00000
  Kinetic   619.03891   622.13916   622.29449    -0.00073     1.04704    -0.10465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.99434     8.93396     8.32840     2.04269     1.67715    -0.08907
  in kB       2.51022     2.80526     2.61511     0.64141     0.52662    -0.02797
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.88 kB
  Total+kin.     4.684       5.325       4.628       0.615       0.281      -0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66689970 eV

  energy  without entropy=     -461.40157244  energy(sigma->0) =     -461.53423607
 
 d Force =-0.1441232E-01[-0.328E-01, 0.400E-02]  d Energy =-0.1442420E-01 0.119E-04
 d Force = 0.2664194E-01[-0.140E-01, 0.673E-01]  d Ewald  = 0.2664005E-01 0.188E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.666900  see above
  kinetic energy EKIN   =        10.686457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.02 K)
  nose potential ES     =       -10.372318
  nose kinetic   EPS    =         0.002592
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350169 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6944
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.62        797.89

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9137: real time    6.4160


--------------------------------------- Iteration   1871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1249
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5613: real time    1.5622
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7378: real time    1.7847

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1874860E-01  (-0.8922822E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0601895 magnetization 

  free energy =  -0.461648151077E+03  energy without entropy=  -0.461383209728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0710: real time    1.0714
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.2871

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6964661E-05  (-0.6945693E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0601770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394

  free energy =  -0.461648158041E+03  energy without entropy=  -0.461383223128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    0.9032: real time    0.9035
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0291: real time    1.0542

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6223127E-07  (-0.1288481E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0601770 magnetization 

  free energy =  -0.461648158104E+03  energy without entropy=  -0.461383218366E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.13241  -628.46334  -629.63545     1.67930     1.56396    -0.87433
  Hartree     5.20722     4.04871     3.28424     0.04729     0.20439    -0.62456
  E(xc)    -439.41039  -439.47404  -439.51562     0.00682    -0.04256     0.00521
  Local      21.93564    24.42757    25.44780     0.18598    -1.03673     1.55066
  n-local   377.13187   377.13187   377.13187     0.00000     0.00000     0.00000
  augment    17.14058    17.14058    17.14058     0.00000     0.00000     0.00000
  Kinetic   619.01272   622.19811   622.27446     0.01986     1.08277    -0.10565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.97374     9.09797     8.21639     1.93925     1.77182    -0.04867
  in kB       2.50375     2.85676     2.57994     0.60892     0.55635    -0.01528
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.89 kB
  Total+kin.     4.664       5.400       4.597       0.590       0.318      -0.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64815810 eV

  energy  without entropy=     -461.38321837  energy(sigma->0) =     -461.51568823
 
 d Force =-0.1878028E-01[-0.372E-01,-0.371E-03]  d Energy =-0.1874160E-01-0.387E-04
 d Force = 0.1443891E-01[-0.263E-01, 0.552E-01]  d Ewald  = 0.1443793E-01 0.974E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.648158  see above
  kinetic energy EKIN   =        10.692474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.21 K)
  nose potential ES     =       -10.394726
  nose kinetic   EPS    =         0.000195
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350215 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3820: real time    0.6399
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        802.85        797.66

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0236: real time    6.5046


--------------------------------------- Iteration   1872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1207
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5335: real time    1.5340
       DOS:  cpu time    0.0025: real time    0.0089
    CHARGE:  cpu time    0.0598: real time    0.0623
    MIXING:  cpu time    0.0041: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.7091: real time    1.7661

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2297952E-01  (-0.8599975E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0601785 magnetization 

  free energy =  -0.461625178517E+03  energy without entropy=  -0.461360575693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3494: real time    0.3876
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0721: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.5142: real time    1.5478

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5078556E-05  (-0.5037386E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0601760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.5982

  free energy =  -0.461625183596E+03  energy without entropy=  -0.461360574046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1302: real time    0.1522
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9507: real time    0.9509
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1093: real time    1.1321

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9041742E-08  (-0.9796440E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0601760 magnetization 

  free energy =  -0.461625183605E+03  energy without entropy=  -0.461360579102E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.20014  -628.29592  -629.73720     1.58937     1.70026    -0.79844
  Hartree     5.18048     4.08746     3.24244     0.07334     0.21983    -0.60431
  E(xc)    -439.41013  -439.48019  -439.51202     0.00608    -0.04463     0.00445
  Local      22.02807    24.32432    25.50127     0.11653    -1.13416     1.49742
  n-local   377.13822   377.13822   377.13822     0.00000     0.00000     0.00000
  augment    17.14056    17.14056    17.14056     0.00000     0.00000     0.00000
  Kinetic   618.98931   622.26082   622.25752     0.04101     1.11746    -0.10295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.95489     9.26378     8.11930     1.82633     1.85876    -0.00383
  in kB       2.49783     2.90882     2.54946     0.57347     0.58365    -0.00120
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.89 kB
  Total+kin.     4.637       5.466       4.567       0.563       0.354      -0.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62518360 eV

  energy  without entropy=     -461.36057910  energy(sigma->0) =     -461.49288135
 
 d Force =-0.2296637E-01[-0.413E-01,-0.462E-02]  d Energy =-0.2297450E-01 0.813E-05
 d Force = 0.2062702E-02[-0.387E-01, 0.428E-01]  d Ewald  = 0.2062276E-02 0.426E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.625184  see above
  kinetic energy EKIN   =        10.666215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.39 K)
  nose potential ES     =       -10.391562
  nose kinetic   EPS    =         0.000513
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350018 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3755: real time    0.5877
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.73        797.58

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.3227: real time    6.7497


--------------------------------------- Iteration   1873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    1.4843: real time    1.4846
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6595: real time    1.6997

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.2681357E-01  (-0.8275029E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0601950 magnetization 

  free energy =  -0.461598370030E+03  energy without entropy=  -0.461334040175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0788: real time    1.0793
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    1.2896

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4701910E-05  (-0.4683146E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0601928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239

  free energy =  -0.461598374732E+03  energy without entropy=  -0.461334050544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9393: real time    0.9397
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0550: real time    1.0832

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1919352E-07  (-0.9824427E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0601928 magnetization 

  free energy =  -0.461598374751E+03  energy without entropy=  -0.461334045588E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2278: real time    0.2330
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26882  -628.12835  -629.82591     1.49417     1.82847    -0.71936
  Hartree     5.15456     4.12926     3.20467     0.10011     0.23401    -0.58198
  E(xc)    -439.41016  -439.48730  -439.50790     0.00522    -0.04666     0.00364
  Local      22.11729    24.21282    25.54479     0.04255    -1.22930     1.43906
  n-local   377.14570   377.14570   377.14570     0.00000     0.00000     0.00000
  augment    17.14068    17.14068    17.14068     0.00000     0.00000     0.00000
  Kinetic   618.96946   622.32618   622.24366     0.06265     1.15056    -0.09647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93722     9.42749     8.03419     1.70469     1.93709     0.04489
  in kB       2.49228     2.96023     2.52273     0.53527     0.60824     0.01410
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.89 kB
  Total+kin.     4.603       5.524       4.535       0.533       0.388      -0.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59837475 eV

  energy  without entropy=     -461.33404559  energy(sigma->0) =     -461.46621017
 
 d Force =-0.2683292E-01[-0.451E-01,-0.861E-02]  d Energy =-0.2680885E-01-0.241E-04
 d Force =-0.1017674E-01[-0.508E-01, 0.305E-01]  d Ewald  =-0.1017613E-01-0.612E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.598375  see above
  kinetic energy EKIN   =        10.608852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.61 K)
  nose potential ES     =       -10.363475
  nose kinetic   EPS    =         0.003335
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349663 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5796
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        802.62        797.19

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9618: real time    6.3776


--------------------------------------- Iteration   1874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5746: real time    1.5752
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7504: real time    1.7876

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3031921E-01  (-0.8335952E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0602259 magnetization 

  free energy =  -0.461568055518E+03  energy without entropy=  -0.461303946073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0729: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7343261E-05  (-0.7307212E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0602325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  0.5896

  free energy =  -0.461568062861E+03  energy without entropy=  -0.461303945833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1078
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9116: real time    0.9119
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0366: real time    1.0476

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4616049E-07  (-0.1349999E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0602325 magnetization 

  free energy =  -0.461568062907E+03  energy without entropy=  -0.461303951956E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.33729  -627.96162  -629.90219     1.39433     1.94744    -0.63788
  Hartree     5.13016     4.17363     3.17035     0.12732     0.24668    -0.55777
  E(xc)    -439.41046  -439.49543  -439.50460     0.00425    -0.04859     0.00282
  Local      22.20203    24.09384    25.57959    -0.03544    -1.32087     1.37611
  n-local   377.15749   377.15749   377.15749     0.00000     0.00000     0.00000
  augment    17.14100    17.14100    17.14100     0.00000     0.00000     0.00000
  Kinetic   618.95368   622.39399   622.23233     0.08483     1.18121    -0.08651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92511     9.59141     7.96247     1.57528     2.00588     0.09678
  in kB       2.48848     3.01170     2.50021     0.49464     0.62985     0.03039
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.88 kB
  Total+kin.     4.565       5.574       4.504       0.502       0.421      -0.279


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56806291 eV

  energy  without entropy=     -461.30395196  energy(sigma->0) =     -461.43600743
 
 d Force =-0.3029590E-01[-0.484E-01,-0.122E-01]  d Energy =-0.3031184E-01 0.159E-04
 d Force =-0.2197655E-01[-0.624E-01, 0.184E-01]  d Ewald  =-0.2197503E-01-0.152E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.568063  see above
  kinetic energy EKIN   =        10.522696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.93 K)
  nose potential ES     =       -10.311880
  nose kinetic   EPS    =         0.008151
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349096 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5745
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        802.50        796.33

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0417: real time    6.4088


--------------------------------------- Iteration   1875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5737: real time    1.5745
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7509: real time    1.7881

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3324481E-01  (-0.8123719E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0602822 magnetization 

  free energy =  -0.461534818050E+03  energy without entropy=  -0.461270862208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1167: real time    0.1360
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2807: real time    1.3016

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6529597E-05  (-0.6519645E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0602877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.6955

  free energy =  -0.461534824580E+03  energy without entropy=  -0.461270875545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8898: real time    0.8900
       DOS:  cpu time    0.0023: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.0166: real time    1.0389

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3351443E-07  (-0.1111392E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0602877 magnetization 

  free energy =  -0.461534824613E+03  energy without entropy=  -0.461270870360E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.40448  -627.79675  -629.96683     1.29054     2.05614    -0.55476
  Hartree     5.10678     4.22080     3.14001     0.15478     0.25772    -0.53179
  E(xc)    -439.41118  -439.50428  -439.50344     0.00316    -0.05041     0.00196
  Local      22.28247    23.96744    25.60583    -0.11684    -1.40779     1.30887
  n-local   377.17227   377.17227   377.17227     0.00000     0.00000     0.00000
  augment    17.14145    17.14145    17.14145     0.00000     0.00000     0.00000
  Kinetic   618.94211   622.46356   622.22319     0.10743     1.20892    -0.07310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91793     9.75301     7.90099     1.43906     2.06457     0.15119
  in kB       2.48623     3.06244     2.48091     0.45186     0.64827     0.04747
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.87 kB
  Total+kin.     4.522       5.616       4.472       0.469       0.451      -0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53482461 eV

  energy  without entropy=     -461.27087036  energy(sigma->0) =     -461.40284749
 
 d Force =-0.3325875E-01[-0.511E-01,-0.154E-01]  d Energy =-0.3323829E-01-0.205E-04
 d Force =-0.3306551E-01[-0.732E-01, 0.702E-02]  d Ewald  =-0.3306313E-01-0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.534825  see above
  kinetic energy EKIN   =        10.411087
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.47 K)
  nose potential ES     =       -10.238899
  nose kinetic   EPS    =         0.014227
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348410 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5816
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        802.50        795.43

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0408: real time    6.4266


--------------------------------------- Iteration   1876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5418: real time    1.5421
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7169: real time    1.7551

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.3558855E-01  (-0.7875565E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0603443 magnetization 

  free energy =  -0.461499236030E+03  energy without entropy=  -0.461235383740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0583: real time    1.0585
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5232928E-05  (-0.5205120E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0603544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6207
  0.6207

  free energy =  -0.461499241263E+03  energy without entropy=  -0.461235382232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9505: real time    0.9507
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0782: real time    1.0918

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1213903E-07  (-0.9719208E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0603544 magnetization 

  free energy =  -0.461499241275E+03  energy without entropy=  -0.461235388084E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.46936  -627.63475  -630.02075     1.18351     2.15366    -0.47069
  Hartree     5.08501     4.27032     3.11298     0.18222     0.26684    -0.50427
  E(xc)    -439.41258  -439.51321  -439.50526     0.00197    -0.05211     0.00104
  Local      22.35787    23.83436    25.62504    -0.20098    -1.48874     1.23782
  n-local   377.18699   377.18699   377.18699     0.00000     0.00000     0.00000
  augment    17.14199    17.14199    17.14199     0.00000     0.00000     0.00000
  Kinetic   618.93448   622.53518   622.21522     0.13048     1.23289    -0.05658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91290     9.90938     7.84471     1.29719     2.11255     0.20732
  in kB       2.48465     3.11154     2.46324     0.40732     0.66334     0.06510
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.85 kB
  Total+kin.     4.475       5.649       4.438       0.434       0.479      -0.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49924127 eV

  energy  without entropy=     -461.23538808  energy(sigma->0) =     -461.36731468
 
 d Force =-0.3557221E-01[-0.532E-01,-0.179E-01]  d Energy =-0.3558334E-01 0.111E-04
 d Force =-0.4318439E-01[-0.828E-01,-0.352E-02]  d Ewald  =-0.4318109E-01-0.330E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.499241  see above
  kinetic energy EKIN   =        10.278257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.34 K)
  nose potential ES     =       -10.147287
  nose kinetic   EPS    =         0.020707
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347565 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5817
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.46        795.35

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0348: real time    6.4175


--------------------------------------- Iteration   1877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1168
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5147: real time    1.5150
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6899: real time    1.7265

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3725899E-01  (-0.7910553E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604140 magnetization 

  free energy =  -0.461461982275E+03  energy without entropy=  -0.461198169740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2416: real time    1.2627

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6005676E-05  (-0.5979757E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309

  free energy =  -0.461461988281E+03  energy without entropy=  -0.461198182943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1182
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    0.8855: real time    0.8857
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0145: real time    1.0328

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3558989E-07  (-0.1131110E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604298 magnetization 

  free energy =  -0.461461988316E+03  energy without entropy=  -0.461198177420E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.53106  -627.47665  -630.06502     1.07397     2.23927    -0.38634
  Hartree     5.06428     4.32212     3.08972     0.20941     0.27385    -0.47514
  E(xc)    -439.41492  -439.52164  -439.51027     0.00073    -0.05368     0.00005
  Local      22.42878    23.69518    25.63747    -0.28711    -1.56262     1.16298
  n-local   377.20390   377.20390   377.20390     0.00000     0.00000     0.00000
  augment    17.14260    17.14260    17.14260     0.00000     0.00000     0.00000
  Kinetic   618.93069   622.60829   622.20800     0.15372     1.25286    -0.03709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91277    10.06230     7.79490     1.15071     2.14967     0.26445
  in kB       2.48461     3.15956     2.44760     0.36132     0.67499     0.08304
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.83 kB
  Total+kin.     4.425       5.675       4.404       0.398       0.504      -0.215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46198832 eV

  energy  without entropy=     -461.19817742  energy(sigma->0) =     -461.33008287
 
 d Force =-0.3725048E-01[-0.547E-01,-0.198E-01]  d Energy =-0.3725296E-01 0.248E-05
 d Force =-0.5213267E-01[-0.913E-01,-0.130E-01]  d Ewald  =-0.5212894E-01-0.373E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.461988  see above
  kinetic energy EKIN   =        10.128954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.70 K)
  nose potential ES     =       -10.040319
  nose kinetic   EPS    =         0.026722
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346631 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5547
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        802.93        795.04

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9479: real time    6.3152


--------------------------------------- Iteration   1878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1227
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5599: real time    1.5609
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7352: real time    1.7783

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3825604E-01  (-0.7671891E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0604940 magnetization 

  free energy =  -0.461423732241E+03  energy without entropy=  -0.461159916493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0587: real time    1.0590
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2731

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8135836E-05  (-0.8111505E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0605147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.461423740376E+03  energy without entropy=  -0.461159916236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1160
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9170: real time    0.9171
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0617

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4563390E-07  (-0.1374836E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0605147 magnetization 

  free energy =  -0.461423740422E+03  energy without entropy=  -0.461159922632E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.58880  -627.32343  -630.10077     0.96266     2.31236    -0.30229
  Hartree     5.04513     4.37588     3.06930     0.23608     0.27865    -0.44474
  E(xc)    -439.41836  -439.52947  -439.51791    -0.00055    -0.05508    -0.00103
  Local      22.49475    23.55070    25.64490    -0.37445    -1.62841     1.08489
  n-local   377.21180   377.21180   377.21180     0.00000     0.00000     0.00000
  augment    17.14327    17.14327    17.14327     0.00000     0.00000     0.00000
  Kinetic   618.93018   622.68331   622.20047     0.17720     1.26818    -0.01500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.90647    10.20058     7.73958     1.00094     2.17571     0.32183
  in kB       2.48263     3.20298     2.43022     0.31429     0.68317     0.10105
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.81 kB
  Total+kin.     4.372       5.692       4.367       0.361       0.526      -0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42374042 eV

  energy  without entropy=     -461.15992263  energy(sigma->0) =     -461.29183153
 
 d Force =-0.3826692E-01[-0.554E-01,-0.211E-01]  d Energy =-0.3824789E-01-0.190E-04
 d Force =-0.5974596E-01[-0.984E-01,-0.211E-01]  d Ewald  =-0.5974132E-01-0.463E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.423740  see above
  kinetic energy EKIN   =         9.968264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.71 K)
  nose potential ES     =        -9.921677
  nose kinetic   EPS    =         0.031504
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345649 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5959
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        802.73        794.30

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0018: real time    6.4282


--------------------------------------- Iteration   1879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5671: real time    1.5675
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7424: real time    1.7837

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3857036E-01  (-0.6739040E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0605908 magnetization 

  free energy =  -0.461385170020E+03  energy without entropy=  -0.461121292926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1217
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0799: real time    1.0802
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2968

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7231228E-05  (-0.7188699E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0606141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106

  free energy =  -0.461385177251E+03  energy without entropy=  -0.461121309584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1061: real time    0.1221
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9504: real time    0.9507
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0847: real time    1.1009

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1759554E-07  (-0.1337983E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0606141 magnetization 

  free energy =  -0.461385177269E+03  energy without entropy=  -0.461121302210E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64198  -627.17600  -630.12911     0.85033     2.37248    -0.21906
  Hartree     5.02678     4.43129     3.05225     0.26190     0.28100    -0.41307
  E(xc)    -439.42288  -439.53716  -439.52715    -0.00184    -0.05626    -0.00221
  Local      22.55675    23.40214    25.64735    -0.46200    -1.68506     1.00357
  n-local   377.23068   377.23068   377.23068     0.00000     0.00000     0.00000
  augment    17.14403    17.14403    17.14403     0.00000     0.00000     0.00000
  Kinetic   618.93269   622.75937   622.19245     0.20066     1.27882     0.00959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91458    10.34286     7.69900     0.84905     2.19098     0.37882
  in kB       2.48517     3.24765     2.41748     0.26660     0.68797     0.11895
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.79 kB
  Total+kin.     4.322       5.706       4.334       0.323       0.545      -0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38517727 eV

  energy  without entropy=     -461.12130221  energy(sigma->0) =     -461.25323974
 
 d Force =-0.3855845E-01[-0.554E-01,-0.217E-01]  d Energy =-0.3856315E-01 0.471E-05
 d Force =-0.6591536E-01[-0.104E+00,-0.279E-01]  d Ewald  =-0.6591020E-01-0.516E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.385177  see above
  kinetic energy EKIN   =         9.801426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.53 K)
  nose potential ES     =        -9.795325
  nose kinetic   EPS    =         0.034471
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344606 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.6026
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        802.34        794.92

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0804: real time    6.5057


--------------------------------------- Iteration   1880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5352: real time    1.5359
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7113: real time    1.7486

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3811277E-01  (-0.6203283E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0607033 magnetization 

  free energy =  -0.461347064486E+03  energy without entropy=  -0.461083092968E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2790

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5991244E-05  (-0.5976768E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0607207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208

  free energy =  -0.461347070477E+03  energy without entropy=  -0.461083091658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9414: real time    0.9416
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0636: real time    1.0810

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3002287E-07  (-0.1070349E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0607207 magnetization 

  free energy =  -0.461347070507E+03  energy without entropy=  -0.461083097152E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3358: real time    0.3359
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.69011  -627.03519  -630.15121     0.73772     2.41933    -0.13713
  Hartree     5.00975     4.48787     3.03756     0.28668     0.28074    -0.38029
  E(xc)    -439.42830  -439.54540  -439.53677    -0.00315    -0.05721    -0.00349
  Local      22.61436    23.25077    25.64656    -0.54896    -1.73161     0.91935
  n-local   377.25378   377.25378   377.25378     0.00000     0.00000     0.00000
  augment    17.14486    17.14486    17.14486     0.00000     0.00000     0.00000
  Kinetic   618.93771   622.83635   622.18293     0.22404     1.28444     0.03628
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93056    10.48155     7.66621     0.69633     2.19570     0.43473
  in kB       2.49019     3.29120     2.40719     0.21865     0.68945     0.13650
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.76 kB
  Total+kin.     4.274       5.717       4.303       0.285       0.561      -0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34707051 eV

  energy  without entropy=     -461.08309715  energy(sigma->0) =     -461.21508383
 
 d Force =-0.3812112E-01[-0.547E-01,-0.215E-01]  d Energy =-0.3810676E-01-0.144E-04
 d Force =-0.7058243E-01[-0.108E+00,-0.332E-01]  d Ewald  =-0.7057720E-01-0.523E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1924


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.347071  see above
  kinetic energy EKIN   =         9.633589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.31 K)
  nose potential ES     =        -9.665380
  nose kinetic   EPS    =         0.035288
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343573 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5543
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        801.99        795.31

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0353: real time    6.3723


--------------------------------------- Iteration   1881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5309: real time    1.5311
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7064: real time    1.7415

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3697463E-01  (-0.5897026E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0608107 magnetization 

  free energy =  -0.461310095848E+03  energy without entropy=  -0.461045983323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2617: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5870070E-05  (-0.5834329E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0608327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014

  free energy =  -0.461310101718E+03  energy without entropy=  -0.461045997308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8402: real time    0.8403
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9638: real time    0.9791

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1652597E-07  (-0.1051835E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0608327 magnetization 

  free energy =  -0.461310101734E+03  energy without entropy=  -0.461045990981E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3335: real time    0.3336
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.73289  -626.90175  -630.16815     0.62555     2.45270    -0.05691
  Hartree     4.99342     4.54539     3.02568     0.31019     0.27776    -0.34645
  E(xc)    -439.43425  -439.55459  -439.54575    -0.00444    -0.05795    -0.00487
  Local      22.66845    23.09766    25.64271    -0.63441    -1.76730     0.83227
  n-local   377.27265   377.27265   377.27265     0.00000     0.00000     0.00000
  augment    17.14575    17.14575    17.14575     0.00000     0.00000     0.00000
  Kinetic   618.94479   622.91365   622.17167     0.24700     1.28511     0.06498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94643    10.60727     7.63306     0.54390     2.19033     0.48901
  in kB       2.49517     3.33068     2.39678     0.17078     0.68776     0.15355
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.74 kB
  Total+kin.     4.227       5.722       4.274       0.247       0.573      -0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31010173 eV

  energy  without entropy=     -461.04599098  energy(sigma->0) =     -461.17804636
 
 d Force =-0.3696333E-01[-0.533E-01,-0.206E-01]  d Energy =-0.3696877E-01 0.544E-05
 d Force =-0.7372849E-01[-0.111E+00,-0.369E-01]  d Ewald  =-0.7372319E-01-0.531E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.310102  see above
  kinetic energy EKIN   =         9.469646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.22 K)
  nose potential ES     =        -9.535982
  nose kinetic   EPS    =         0.033896
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342542 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5865
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        802.46        795.31

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.9091: real time    6.2901


--------------------------------------- Iteration   1882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6029: real time    1.6031
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7789: real time    1.8143

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3509400E-01  (-0.6847034E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609223 magnetization 

  free energy =  -0.461275007721E+03  energy without entropy=  -0.461010732801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0712: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2790

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1079894E-04  (-0.1078828E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697

  free energy =  -0.461275018520E+03  energy without entropy=  -0.461010736189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0077: real time    1.0078
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1213: real time    1.1479

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8632105E-07  (-0.1736277E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609418 magnetization 

  free energy =  -0.461275018607E+03  energy without entropy=  -0.461010742871E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.77015  -626.77630  -630.18097     0.51451     2.47251     0.02122
  Hartree     4.97812     4.60352     3.01560     0.33223     0.27198    -0.31163
  E(xc)    -439.44027  -439.56458  -439.55353    -0.00571    -0.05850    -0.00635
  Local      22.71893    22.94380    25.63758    -0.71746    -1.79138     0.74248
  n-local   377.29475   377.29475   377.29475     0.00000     0.00000     0.00000
  augment    17.14663    17.14663    17.14663     0.00000     0.00000     0.00000
  Kinetic   618.95320   622.99120   622.15755     0.26944     1.28067     0.09530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.96972    10.72753     7.60612     0.39301     2.17527     0.54102
  in kB       2.50249     3.36844     2.38832     0.12340     0.68303     0.16988
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.72 kB
  Total+kin.     4.184       5.725       4.249       0.208       0.582      -0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27501861 eV

  energy  without entropy=     -461.01074287  energy(sigma->0) =     -461.14288074
 
 d Force =-0.3509436E-01[-0.511E-01,-0.191E-01]  d Energy =-0.3508313E-01-0.112E-04
 d Force =-0.7538743E-01[-0.112E+00,-0.392E-01]  d Ewald  =-0.7538181E-01-0.561E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1958


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.275019  see above
  kinetic energy EKIN   =         9.314113
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.38 K)
  nose potential ES     =        -9.411178
  nose kinetic   EPS    =         0.030505
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341578 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.6098
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        802.50        794.88

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1556: real time    6.5624


--------------------------------------- Iteration   1883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5905: real time    1.5908
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7663: real time    1.8044

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3257649E-01  (-0.6285551E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0610267 magnetization 

  free energy =  -0.461242442033E+03  energy without entropy=  -0.460977974029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1119
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0731: real time    1.0733
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2623: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9118363E-05  (-0.9106233E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0610456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.6624

  free energy =  -0.461242451152E+03  energy without entropy=  -0.460977991198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1075
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9391: real time    0.9394
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0521: real time    1.0759

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6333539E-07  (-0.1466466E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0610456 magnetization 

  free energy =  -0.461242451215E+03  energy without entropy=  -0.460977985049E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.80184  -626.65937  -630.19058     0.40525     2.47878     0.09696
  Hartree     4.96291     4.66173     3.00828     0.35249     0.26321    -0.27593
  E(xc)    -439.44593  -439.57474  -439.56012    -0.00693    -0.05887    -0.00787
  Local      22.76702    22.79038    25.63087    -0.79702    -1.80323     0.64992
  n-local   377.30748   377.30748   377.30748     0.00000     0.00000     0.00000
  augment    17.14749    17.14749    17.14749     0.00000     0.00000     0.00000
  Kinetic   618.96287   623.06817   622.14026     0.29080     1.27144     0.12730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98850    10.82965     7.57219     0.24459     2.15133     0.59039
  in kB       2.50838     3.40050     2.37766     0.07680     0.67552     0.18538
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.70 kB
  Total+kin.     4.143       5.724       4.224       0.170       0.588      -0.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24245122 eV

  energy  without entropy=     -460.97798505  energy(sigma->0) =     -461.11021813
 
 d Force =-0.3257143E-01[-0.483E-01,-0.168E-01]  d Energy =-0.3256739E-01-0.403E-05
 d Force =-0.7563423E-01[-0.111E+00,-0.400E-01]  d Ewald  =-0.7562900E-01-0.523E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1955


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.242451  see above
  kinetic energy EKIN   =         9.171016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.94 K)
  nose potential ES     =        -9.294804
  nose kinetic   EPS    =         0.025559
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340680 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.5783
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        802.30        795.00

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0762: real time    6.4437


--------------------------------------- Iteration   1884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5869: real time    1.5871
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7623: real time    1.8010

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2947561E-01  (-0.5770071E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611254 magnetization 

  free energy =  -0.461212975543E+03  energy without entropy=  -0.460948308913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0844: real time    1.0845
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2703: real time    1.2927

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7370718E-05  (-0.7364852E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.461212982913E+03  energy without entropy=  -0.460948309317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1089
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9344: real time    0.9346
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0550: real time    1.0718

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.6365235E-07  (-0.1294181E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0611408 magnetization 

  free energy =  -0.461212982977E+03  energy without entropy=  -0.460948314914E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.82805  -626.55138  -630.19780     0.29840     2.47160     0.17004
  Hartree     4.94861     4.72013     3.00216     0.37084     0.25149    -0.23952
  E(xc)    -439.45082  -439.58430  -439.56580    -0.00813    -0.05899    -0.00938
  Local      22.81206    22.63768    25.62511    -0.87233    -1.80236     0.55491
  n-local   377.31936   377.31936   377.31936     0.00000     0.00000     0.00000
  augment    17.14829    17.14829    17.14829     0.00000     0.00000     0.00000
  Kinetic   618.97327   623.14506   622.11833     0.31104     1.25744     0.16064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01123    10.92335     7.53815     0.09982     2.11918     0.63668
  in kB       2.51552     3.42993     2.36698     0.03134     0.66542     0.19992
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.68 kB
  Total+kin.     4.107       5.722       4.203       0.133       0.591      -0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21298298 eV

  energy  without entropy=     -460.94831491  energy(sigma->0) =     -461.08064895
 
 d Force =-0.2946146E-01[-0.450E-01,-0.139E-01]  d Energy =-0.2946824E-01 0.677E-05
 d Force =-0.7456652E-01[-0.110E+00,-0.394E-01]  d Ewald  =-0.7456159E-01-0.493E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1892


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.212983  see above
  kinetic energy EKIN   =         9.043835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.99 K)
  nose potential ES     =        -9.190394
  nose kinetic   EPS    =         0.019674
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339868 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5500
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        802.30        794.53

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0810: real time    6.4160


--------------------------------------- Iteration   1885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5929: real time    1.5931
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7689: real time    1.8045

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2587486E-01  (-0.6547538E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612125 magnetization 

  free energy =  -0.461187108050E+03  energy without entropy=  -0.460922230470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0714: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2818

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1185942E-04  (-0.1183654E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  0.6131

  free energy =  -0.461187119909E+03  energy without entropy=  -0.460922249602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1307: real time    1.1309
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2750

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1073213E-06  (-0.2210305E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612251 magnetization 

  free energy =  -0.461187120017E+03  energy without entropy=  -0.460922243734E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.84896  -626.45262  -630.20333     0.19454     2.45114     0.24020
  Hartree     4.93421     4.77788     2.99833     0.38713     0.23663    -0.20236
  E(xc)    -439.45477  -439.59261  -439.57089    -0.00930    -0.05882    -0.01086
  Local      22.85540    22.48711    25.61966    -0.94250    -1.78823     0.45722
  n-local   377.32652   377.32652   377.32652     0.00000     0.00000     0.00000
  augment    17.14899    17.14899    17.14899     0.00000     0.00000     0.00000
  Kinetic   618.98417   623.22098   622.09181     0.32969     1.23909     0.19534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03408    11.00476     7.49959    -0.04045     2.07982     0.67954
  in kB       2.52270     3.45549     2.35487    -0.01270     0.65306     0.21337
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.66 kB
  Total+kin.     4.075       5.718       4.185       0.096       0.591      -0.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18712002 eV

  energy  without entropy=     -460.92224373  energy(sigma->0) =     -461.05468188
 
 d Force =-0.2586733E-01[-0.412E-01,-0.105E-01]  d Energy =-0.2586296E-01-0.437E-05
 d Force =-0.7232174E-01[-0.107E+00,-0.376E-01]  d Ewald  =-0.7231723E-01-0.451E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.187120  see above
  kinetic energy EKIN   =         8.935463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.62 K)
  nose potential ES     =        -9.101087
  nose kinetic   EPS    =         0.013560
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339184 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5773
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        802.81        795.51

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.2822: real time    6.6641


--------------------------------------- Iteration   1886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5842: real time    1.5856
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7596: real time    1.7961

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2184070E-01  (-0.7164619E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612883 magnetization 

  free energy =  -0.461165279214E+03  energy without entropy=  -0.460900207106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2850

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1164378E-04  (-0.1164115E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6588
  0.6588

  free energy =  -0.461165290857E+03  energy without entropy=  -0.460900211232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1146
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9865: real time    0.9867
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1121: real time    1.1307

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1037629E-06  (-0.1825256E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612952 magnetization 

  free energy =  -0.461165290961E+03  energy without entropy=  -0.460900217238E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2960
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.86485  -626.36328  -630.20773     0.09419     2.41764     0.30722
  Hartree     4.92046     4.83500     2.99545     0.40114     0.21875    -0.16469
  E(xc)    -439.45784  -439.59941  -439.57544    -0.01041    -0.05836    -0.01229
  Local      22.89645    22.33911    25.61646    -1.00668    -1.76057     0.35731
  n-local   377.33832   377.33832   377.33832     0.00000     0.00000     0.00000
  augment    17.14956    17.14956    17.14956     0.00000     0.00000     0.00000
  Kinetic   618.99538   623.29611   622.05958     0.34675     1.21660     0.23100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06599    11.08392     7.46472    -0.17501     2.03405     0.71854
  in kB       2.53272     3.48035     2.34392    -0.05495     0.63869     0.22562
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.65 kB
  Total+kin.     4.050       5.717       4.173       0.061       0.589      -0.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16529096 eV

  energy  without entropy=     -460.90021724  energy(sigma->0) =     -461.03275410
 
 d Force =-0.2185742E-01[-0.370E-01,-0.670E-02]  d Energy =-0.2182906E-01-0.284E-04
 d Force =-0.6905319E-01[-0.103E+00,-0.347E-01]  d Ewald  =-0.6904907E-01-0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.165291  see above
  kinetic energy EKIN   =         8.848246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.91 K)
  nose potential ES     =        -9.029556
  nose kinetic   EPS    =         0.007946
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338655 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6305
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        802.07        795.16

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1234: real time    6.5695


--------------------------------------- Iteration   1887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5125: real time    1.5127
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6878: real time    1.7284

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1751362E-01  (-0.6129934E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613435 magnetization 

  free energy =  -0.461147777242E+03  energy without entropy=  -0.460882520671E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0719: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2804

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6144548E-05  (-0.6130667E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166

  free energy =  -0.461147783387E+03  energy without entropy=  -0.460882532509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9632: real time    0.9643
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0902: real time    1.1115

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5597894E-07  (-0.1171726E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613515 magnetization 

  free energy =  -0.461147783443E+03  energy without entropy=  -0.460882528174E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87607  -626.28345  -630.21142    -0.00218     2.37141     0.37091
  Hartree     4.90609     4.89060     2.99490     0.41273     0.19760    -0.12649
  E(xc)    -439.46041  -439.60467  -439.57927    -0.01141    -0.05762    -0.01374
  Local      22.93679    22.19527    25.61425    -1.06406    -1.71902     0.25506
  n-local   377.33727   377.33727   377.33727     0.00000     0.00000     0.00000
  augment    17.15004    17.15004    17.15004     0.00000     0.00000     0.00000
  Kinetic   619.00706   623.36897   622.02199     0.36178     1.19063     0.26762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08928    11.14253     7.41626    -0.30314     1.98300     0.75336
  in kB       2.54003     3.49875     2.32870    -0.09519     0.62266     0.23656
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.63 kB
  Total+kin.     4.028       5.714       4.161       0.027       0.584       0.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14778344 eV

  energy  without entropy=     -460.88252817  energy(sigma->0) =     -461.01515581
 
 d Force =-0.1750933E-01[-0.326E-01,-0.244E-02]  d Energy =-0.1750752E-01-0.181E-05
 d Force =-0.6492753E-01[-0.990E-01,-0.309E-01]  d Ewald  =-0.6492416E-01-0.338E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147783  see above
  kinetic energy EKIN   =         8.783998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.91 K)
  nose potential ES     =        -8.977956
  nose kinetic   EPS    =         0.003497
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338245 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6169
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.23        795.08

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    6.0145: real time    6.4472


--------------------------------------- Iteration   1888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5503: real time    1.5506
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7254: real time    1.7632

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1292011E-01  (-0.6615271E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613879 magnetization 

  free energy =  -0.461134863278E+03  energy without entropy=  -0.460869459947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1247
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0721: real time    1.0731
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2921

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7076722E-05  (-0.7059968E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6404
  0.6404

  free energy =  -0.461134870355E+03  energy without entropy=  -0.460869461503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1271
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9291: real time    0.9293
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0554: real time    1.0854

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3861578E-07  (-0.1279053E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613894 magnetization 

  free energy =  -0.461134870394E+03  energy without entropy=  -0.460869466497E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -625.88301  -626.21314  -630.21468    -0.09416     2.31280     0.43108
  Hartree     4.89242     4.94531     2.99482     0.42170     0.17337    -0.08786
  E(xc)    -439.46304  -439.60866  -439.58204    -0.01227    -0.05663    -0.01522
  Local      22.97513    22.05522    25.61524    -1.11383    -1.66349     0.15081
  n-local   377.33936   377.33936   377.33936     0.00000     0.00000     0.00000
  augment    17.15037    17.15037    17.15037     0.00000     0.00000     0.00000
  Kinetic   619.01934   623.43974   621.97806     0.37469     1.16133     0.30491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11908    11.19672     7.36964    -0.42387     1.92737     0.78372
  in kB       2.54939     3.51576     2.31406    -0.13309     0.60519     0.24609
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.63 kB
  Total+kin.     4.014       5.713       4.155      -0.005       0.578       0.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13487039 eV

  energy  without entropy=     -460.86946650  energy(sigma->0) =     -461.00216845
 
 d Force =-0.1293018E-01[-0.279E-01, 0.205E-02]  d Energy =-0.1291305E-01-0.171E-04
 d Force =-0.6011319E-01[-0.940E-01,-0.263E-01]  d Ewald  =-0.6011050E-01-0.269E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.134870  see above
  kinetic energy EKIN   =         8.743994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.67 K)
  nose potential ES     =        -8.947873
  nose kinetic   EPS    =         0.000743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338005 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5686
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        802.54        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    6.0434: real time    6.4307


--------------------------------------- Iteration   1889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1525
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5439: real time    1.5442
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7196: real time    1.7916

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.8201644E-02  (-0.6855483E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614072 magnetization 

  free energy =  -0.461126668711E+03  energy without entropy=  -0.460861152409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4775432E-05  (-0.4763387E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  0.7936

  free energy =  -0.461126673487E+03  energy without entropy=  -0.460861162263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1065
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8681: real time    0.8682
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9929: real time    1.0039

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.6924893E-08  (-0.8100882E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614095 magnetization 

  free energy =  -0.461126673494E+03  energy without entropy=  -0.460861158445E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0618
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.88611  -626.15226  -630.21766    -0.18137     2.24221     0.48757
  Hartree     4.87816     4.99798     2.99707     0.42795     0.14594    -0.04881
  E(xc)    -439.46623  -439.61159  -439.58350    -0.01300    -0.05542    -0.01676
  Local      23.01287    21.92084    25.61739    -1.15529    -1.59386     0.04453
  n-local   377.34023   377.34023   377.34023     0.00000     0.00000     0.00000
  augment    17.15054    17.15054    17.15054     0.00000     0.00000     0.00000
  Kinetic   619.03286   623.50660   621.92871     0.38504     1.12930     0.34297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15083    11.24084     7.32128    -0.53667     1.86818     0.80951
  in kB       2.55936     3.52962     2.29888    -0.16851     0.58661     0.25418
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.62 kB
  Total+kin.     4.005       5.713       4.155      -0.035       0.569       0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12667349 eV

  energy  without entropy=     -460.86115844  energy(sigma->0) =     -460.99391597
 
 d Force =-0.8202462E-02[-0.232E-01, 0.675E-02]  d Energy =-0.8196900E-02-0.556E-05
 d Force =-0.5480964E-01[-0.885E-01,-0.211E-01]  d Ewald  =-0.5480754E-01-0.210E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.126673  see above
  kinetic energy EKIN   =         8.729019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.21 K)
  nose potential ES     =        -8.940293
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337917 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5835
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        803.71        795.39

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9530: real time    6.3739


--------------------------------------- Iteration   1890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.4395
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4558: real time    1.4567
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6315: real time    1.9912

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.3444453E-02  (-0.6752928E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614136 magnetization 

  free energy =  -0.461123229033E+03  energy without entropy=  -0.460857655677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0602: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3319564E-05  (-0.3289362E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031

  free energy =  -0.461123232353E+03  energy without entropy=  -0.460857654392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8296: real time    0.8298
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9561: real time    0.9756

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.9340511E-08  (-0.6461458E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614123 magnetization 

  free energy =  -0.461123232344E+03  energy without entropy=  -0.460857658475E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.88581  -626.10063  -630.22037    -0.26353     2.16011     0.54020
  Hartree     4.86456     5.04928     2.99990     0.43135     0.11541    -0.00955
  E(xc)    -439.47021  -439.61379  -439.58350    -0.01362    -0.05397    -0.01829
  Local      23.04868    21.79174    25.62261    -1.18780    -1.51013    -0.06328
  n-local   377.33562   377.33562   377.33562     0.00000     0.00000     0.00000
  augment    17.15056    17.15056    17.15056     0.00000     0.00000     0.00000
  Kinetic   619.04805   623.56928   621.87330     0.39288     1.09493     0.38144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17996    11.27057     7.26662    -0.64072     1.80635     0.83052
  in kB       2.56850     3.53895     2.28172    -0.20118     0.56719     0.26078
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.62 kB
  Total+kin.     4.001       5.714       4.158      -0.063       0.559       0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12323234 eV

  energy  without entropy=     -460.85765848  energy(sigma->0) =     -460.99044541
 
 d Force =-0.3470768E-02[-0.185E-01, 0.115E-01]  d Energy =-0.3441150E-02-0.296E-04
 d Force =-0.4921592E-01[-0.829E-01,-0.155E-01]  d Ewald  =-0.4921493E-01-0.987E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.123232  see above
  kinetic energy EKIN   =         8.739320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.53 K)
  nose potential ES     =        -8.955587
  nose kinetic   EPS    =         0.001484
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338016 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5815
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6405.90 KBytes
  max/ min on nodes  :        803.83        795.39

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    5.8318: real time    6.5347


--------------------------------------- Iteration   1891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1349
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.3630: real time    1.3633
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5422: real time    1.5941

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.1210647E-02  (-0.5917408E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614090 magnetization 

  free energy =  -0.461124443000E+03  energy without entropy=  -0.460858867055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0501: real time    1.0506
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2414: real time    1.2590

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2911048E-05  (-0.2899833E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077

  free energy =  -0.461124445911E+03  energy without entropy=  -0.460858872810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8053: real time    0.8058
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9292: real time    0.9489

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3315563E-08  (-0.5718265E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614083 magnetization 

  free energy =  -0.461124445907E+03  energy without entropy=  -0.460858871142E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0707: real time    0.0707
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3336: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2967
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.88256  -626.05802  -630.22270    -0.34038     2.06699     0.58884
  Hartree     4.85039     5.09813     3.00502     0.43175     0.08186     0.02981
  E(xc)    -439.47485  -439.61538  -439.58210    -0.01416    -0.05227    -0.01979
  Local      23.08367    21.66962    25.62887    -1.21067    -1.41252    -0.17239
  n-local   377.33116   377.33116   377.33116     0.00000     0.00000     0.00000
  augment    17.15054    17.15054    17.15054     0.00000     0.00000     0.00000
  Kinetic   619.06588   623.62600   621.81291     0.39791     1.05888     0.42043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.21274    11.29057     7.21221    -0.73554     1.74294     0.84690
  in kB       2.57880     3.54523     2.26463    -0.23096     0.54728     0.26593
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.63 kB
  Total+kin.     4.004       5.716       4.167      -0.089       0.547       0.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12444591 eV

  energy  without entropy=     -460.85887114  energy(sigma->0) =     -460.99165852
 
 d Force = 0.1217420E-02[-0.138E-01, 0.162E-01]  d Energy = 0.1213564E-02 0.386E-05
 d Force =-0.4352935E-01[-0.773E-01,-0.977E-02]  d Ewald  =-0.4352901E-01-0.343E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.124446  see above
  kinetic energy EKIN   =         8.774713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.63 K)
  nose potential ES     =        -8.993501
  nose kinetic   EPS    =         0.004989
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338244 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3756: real time    0.5922
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6404.96 KBytes
  max/ min on nodes  :        803.44        795.27

    ORTHCH:  cpu time    0.1007: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    5.6935: real time    6.1249


--------------------------------------- Iteration   1892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1328
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5047: real time    1.5049
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6863: real time    1.7337

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.5794557E-02  (-0.5861246E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614033 magnetization 

  free energy =  -0.461130240468E+03  energy without entropy=  -0.460864735616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4905555E-05  (-0.4880294E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994

  free energy =  -0.461130245373E+03  energy without entropy=  -0.460864736031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.2352
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8850: real time    0.8852
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0103: real time    1.1486

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5804850E-08  (-0.9616159E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613947 magnetization 

  free energy =  -0.461130245379E+03  energy without entropy=  -0.460864739417E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3356: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87676  -626.02412  -630.22445    -0.41175     1.96343     0.63332
  Hartree     4.83698     5.14514     3.01108     0.42909     0.04529     0.06906
  E(xc)    -439.47980  -439.61641  -439.57949    -0.01462    -0.05033    -0.02125
  Local      23.11614    21.55407    25.63749    -1.22348    -1.30111    -0.28227
  n-local   377.31636   377.31636   377.31636     0.00000     0.00000     0.00000
  augment    17.15045    17.15045    17.15045     0.00000     0.00000     0.00000
  Kinetic   619.08714   623.67637   621.74731     0.40024     1.02138     0.45967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23901    11.29037     7.14726    -0.82051     1.67866     0.85853
  in kB       2.58704     3.54517     2.24424    -0.25764     0.52710     0.26958
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.63 kB
  Total+kin.     4.010       5.716       4.178      -0.112       0.535       0.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13024538 eV

  energy  without entropy=     -460.86473942  energy(sigma->0) =     -460.99749240
 
 d Force = 0.5821530E-02[-0.926E-02, 0.209E-01]  d Energy = 0.5799472E-02 0.221E-04
 d Force =-0.3795331E-01[-0.719E-01,-0.404E-02]  d Ewald  =-0.3795382E-01 0.511E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.130245  see above
  kinetic energy EKIN   =         8.834584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.49 K)
  nose potential ES     =        -9.053160
  nose kinetic   EPS    =         0.010212
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338610 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3750: real time    0.5847
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        804.02        794.88

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9413: real time    6.4614


--------------------------------------- Iteration   1893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1264
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5778: real time    1.5784
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7540: real time    1.8004

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1023517E-01  (-0.5901587E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613797 magnetization 

  free energy =  -0.461140480539E+03  energy without entropy=  -0.460875115515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1841
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0739: real time    1.0741
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0634
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2571: real time    1.3571

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4882957E-05  (-0.4871751E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  0.7060

  free energy =  -0.461140485422E+03  energy without entropy=  -0.460875122435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8629: real time    0.8632
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9924: real time    1.0128

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2657589E-07  (-0.7832847E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613648 magnetization 

  free energy =  -0.461140485449E+03  energy without entropy=  -0.460875121221E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1246: real time    0.1245
    FORCOR:  cpu time    0.2958: real time    0.2959
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86879  -625.99856  -630.22529    -0.47751     1.85005     0.67350
  Hartree     4.82311     5.18918     3.01970     0.42327     0.00589     0.10816
  E(xc)    -439.48464  -439.61672  -439.57602    -0.01496    -0.04820    -0.02267
  Local      23.14712    21.44663    25.64635    -1.22572    -1.17638    -0.39260
  n-local   377.30146   377.30146   377.30146     0.00000     0.00000     0.00000
  augment    17.15022    17.15022    17.15022     0.00000     0.00000     0.00000
  Kinetic   619.11263   623.71840   621.67757     0.39961     0.98299     0.49909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26961    11.27912     7.08250    -0.89532     1.61435     0.86547
  in kB       2.59665     3.54164     2.22390    -0.28113     0.50690     0.27176
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.65 kB
  Total+kin.     4.023       5.718       4.195      -0.133       0.522       0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14048545 eV

  energy  without entropy=     -460.87512122  energy(sigma->0) =     -461.00780333
 
 d Force = 0.1022590E-01[-0.497E-02, 0.254E-01]  d Energy = 0.1024007E-01-0.142E-04
 d Force =-0.3267605E-01[-0.668E-01, 0.148E-02]  d Ewald  =-0.3267745E-01 0.140E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1973


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.140485  see above
  kinetic energy EKIN   =         8.917792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.07 K)
  nose potential ES     =        -9.133087
  nose kinetic   EPS    =         0.016621
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339160 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5936
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6405.00 KBytes
  max/ min on nodes  :        803.55        794.53

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    5.9913: real time    6.4670


--------------------------------------- Iteration   1894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1227
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4890: real time    1.4895
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6650: real time    1.7098

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1434975E-01  (-0.5930684E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613374 magnetization 

  free energy =  -0.461154835173E+03  energy without entropy=  -0.460889693076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0739: real time    1.0745
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2864

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3971379E-05  (-0.3942206E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  0.6784

  free energy =  -0.461154839144E+03  energy without entropy=  -0.460889697408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8298: real time    0.8310
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9787

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.7780272E-08  (-0.7730365E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613201 magnetization 

  free energy =  -0.461154839136E+03  energy without entropy=  -0.460889698296E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.85897  -625.98095  -630.22484    -0.53763     1.72751     0.70922
  Hartree     4.81046     5.23120     3.02943     0.41423    -0.03625     0.14689
  E(xc)    -439.48894  -439.61615  -439.57204    -0.01516    -0.04594    -0.02408
  Local      23.17445    21.34635    25.65671    -1.21712    -1.03863    -0.50262
  n-local   377.28164   377.28164   377.28164     0.00000     0.00000     0.00000
  augment    17.14987    17.14987    17.14987     0.00000     0.00000     0.00000
  Kinetic   619.14313   623.75201   621.60381     0.39627     0.94392     0.53829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.30015    11.25247     7.01307    -0.95941     1.55060     0.86770
  in kB       2.60624     3.53327     2.20210    -0.30125     0.48689     0.27246
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.66 kB
  Total+kin.     4.041       5.718       4.215      -0.152       0.508       0.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15483914 eV

  energy  without entropy=     -460.88969830  energy(sigma->0) =     -461.02226872
 
 d Force = 0.1436935E-01[-0.947E-03, 0.297E-01]  d Energy = 0.1435369E-01 0.157E-04
 d Force =-0.2789370E-01[-0.624E-01, 0.658E-02]  d Ewald  =-0.2789572E-01 0.201E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.154839  see above
  kinetic energy EKIN   =         9.022710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.33 K)
  nose potential ES     =        -9.231227
  nose kinetic   EPS    =         0.023541
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339816 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.6452
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        803.52        793.79

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.8624: real time    6.3388


--------------------------------------- Iteration   1895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4298: real time    1.4301
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.6062: real time    1.6541

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.1809897E-01  (-0.6203361E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612801 magnetization 

  free energy =  -0.461172938114E+03  energy without entropy=  -0.460908104561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1336
    SETDIJ:  cpu time    0.0264: real time    0.0291
     EDDAV:  cpu time    1.0727: real time    1.0734
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.3008

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3715209E-05  (-0.3700625E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.6085

  free energy =  -0.461172941829E+03  energy without entropy=  -0.460908107140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8522: real time    0.8524
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9785: real time    0.9949

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2112120E-07  (-0.7125712E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612593 magnetization 

  free energy =  -0.461172941850E+03  energy without entropy=  -0.460908107746E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.84752  -625.97083  -630.22261    -0.59212     1.59660     0.74034
  Hartree     4.79774     5.26997     3.04207     0.40189    -0.08081     0.18501
  E(xc)    -439.49244  -439.61453  -439.56800    -0.01516    -0.04358    -0.02548
  Local      23.19905    21.25479    25.66598    -1.19735    -0.88864    -0.61161
  n-local   377.25585   377.25585   377.25585     0.00000     0.00000     0.00000
  augment    17.14936    17.14936    17.14936     0.00000     0.00000     0.00000
  Kinetic   619.17928   623.77545   621.52762     0.39013     0.90459     0.57725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32983    11.20857     6.93877    -1.01261     1.48816     0.86551
  in kB       2.61556     3.51949     2.17877    -0.31796     0.46728     0.27177
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.67 kB
  Total+kin.     4.064       5.716       4.239      -0.167       0.494       0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17294185 eV

  energy  without entropy=     -460.90810775  energy(sigma->0) =     -461.04052480
 
 d Force = 0.1810256E-01[ 0.254E-02, 0.337E-01]  d Energy = 0.1810271E-01-0.149E-06
 d Force =-0.2378822E-01[-0.587E-01, 0.111E-01]  d Ewald  =-0.2379121E-01 0.300E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1944


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.172942  see above
  kinetic energy EKIN   =         9.147103
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.20 K)
  nose potential ES     =        -9.344991
  nose kinetic   EPS    =         0.030222
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340608 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5670
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.93        794.41

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.8210: real time    6.2141


--------------------------------------- Iteration   1896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5819: real time    1.5823
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7573: real time    1.7967

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2132389E-01  (-0.7466873E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0612041 magnetization 

  free energy =  -0.461194265724E+03  energy without entropy=  -0.460929828059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0631: real time    1.0634
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2768

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7658663E-05  (-0.7638529E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0611842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363

  free energy =  -0.461194273383E+03  energy without entropy=  -0.460929835202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9442: real time    0.9444
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0709: real time    1.0897

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4273261E-07  (-0.1256330E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0611842 magnetization 

  free energy =  -0.461194273425E+03  energy without entropy=  -0.460929835196E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3360: real time    0.3366
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83461  -625.96773  -630.21808    -0.64107     1.45812     0.76670
  Hartree     4.78678     5.30649     3.05622     0.38624    -0.12766     0.22226
  E(xc)    -439.49501  -439.61187  -439.56420    -0.01501    -0.04111    -0.02686
  Local      23.21868    21.17081    25.67508    -1.16627    -0.72701    -0.71864
  n-local   377.22995   377.22995   377.22995     0.00000     0.00000     0.00000
  augment    17.14871    17.14871    17.14871     0.00000     0.00000     0.00000
  Kinetic   619.22157   623.78871   621.44958     0.38147     0.86525     0.61548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.36457    11.15357     6.86576    -1.05465     1.42760     0.85895
  in kB       2.62647     3.50222     2.15584    -0.33116     0.44827     0.26971
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.69 kB
  Total+kin.     4.093       5.714       4.266      -0.181       0.479       0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19427343 eV

  energy  without entropy=     -460.92983520  energy(sigma->0) =     -461.06205431
 
 d Force = 0.2131710E-01[ 0.555E-02, 0.371E-01]  d Energy = 0.2133157E-01-0.145E-04
 d Force =-0.2053442E-01[-0.559E-01, 0.148E-01]  d Ewald  =-0.2053820E-01 0.379E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.194273  see above
  kinetic energy EKIN   =         9.288149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.58 K)
  nose potential ES     =        -9.471309
  nose kinetic   EPS    =         0.035918
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341515 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5738
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        803.71        794.88

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0813: real time    6.4658


--------------------------------------- Iteration   1897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6050: real time    1.6053
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7816: real time    1.8223

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2395848E-01  (-0.8013192E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0611169 magnetization 

  free energy =  -0.461218231860E+03  energy without entropy=  -0.460954279933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0728: real time    1.0731
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2854

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8777802E-05  (-0.8773906E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0610967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6665
  0.6665

  free energy =  -0.461218240637E+03  energy without entropy=  -0.460954286845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9635: real time    0.9637
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0930: real time    1.1086

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8610368E-07  (-0.1315207E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0610967 magnetization 

  free energy =  -0.461218240724E+03  energy without entropy=  -0.460954288809E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0652
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.82031  -625.97115  -630.21069    -0.68463     1.31301     0.78817
  Hartree     4.77597     5.33956     3.07403     0.36728    -0.17653     0.25859
  E(xc)    -439.49663  -439.60823  -439.56090    -0.01476    -0.03849    -0.02822
  Local      23.23459    21.09583    25.68082    -1.12379    -0.55468    -0.82309
  n-local   377.20468   377.20468   377.20468     0.00000     0.00000     0.00000
  augment    17.14793    17.14793    17.14793     0.00000     0.00000     0.00000
  Kinetic   619.27048   623.79027   621.37178     0.37029     0.82615     0.65291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40522    11.08740     6.79616    -1.08562     1.36947     0.84835
  in kB       2.63923     3.48144     2.13399    -0.34088     0.43001     0.26638
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.71 kB
  Total+kin.     4.127       5.711       4.299      -0.191       0.464       0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21824072 eV

  energy  without entropy=     -460.95428881  energy(sigma->0) =     -461.08626477
 
 d Force = 0.2394193E-01[ 0.787E-02, 0.400E-01]  d Energy = 0.2396730E-01-0.254E-04
 d Force =-0.1827711E-01[-0.541E-01, 0.176E-01]  d Ewald  =-0.1828121E-01 0.410E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1946


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.218241  see above
  kinetic energy EKIN   =         9.442460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.37 K)
  nose potential ES     =        -9.606699
  nose kinetic   EPS    =         0.039969
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342510 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5649
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        804.22        794.57

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.1428: real time    6.5008


--------------------------------------- Iteration   1898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4598: real time    1.4600
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6364: real time    1.6755

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.2583634E-01  (-0.8584898E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0610303 magnetization 

  free energy =  -0.461244076976E+03  energy without entropy=  -0.460980698419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0618: real time    1.0620
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4089577E-05  (-0.4046019E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0610085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.461244081066E+03  energy without entropy=  -0.460980707132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8971: real time    0.8974
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0129: real time    1.0385

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.9232281E-08  (-0.9066545E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0610085 magnetization 

  free energy =  -0.461244081057E+03  energy without entropy=  -0.460980705309E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80456  -625.98060  -630.19984    -0.72302     1.16227     0.80461
  Hartree     4.76758     5.37006     3.09366     0.34496    -0.22701     0.29365
  E(xc)    -439.49740  -439.60389  -439.55816    -0.01446    -0.03576    -0.02950
  Local      23.24404    21.02892    25.68425    -1.06989    -0.37287    -0.92373
  n-local   377.17595   377.17595   377.17595     0.00000     0.00000     0.00000
  augment    17.14715    17.14715    17.14715     0.00000     0.00000     0.00000
  Kinetic   619.32589   623.78043   621.29538     0.35695     0.78757     0.68895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.44716    11.00653     6.72690    -1.10547     1.31421     0.83397
  in kB       2.65240     3.45604     2.11224    -0.34712     0.41266     0.26187
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.73 kB
  Total+kin.     4.166       5.705       4.333      -0.199       0.449       0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24408106 eV

  energy  without entropy=     -460.98070531  energy(sigma->0) =     -461.11239318
 
 d Force = 0.2583903E-01[ 0.944E-02, 0.422E-01]  d Energy = 0.2584033E-01-0.130E-05
 d Force =-0.1713944E-01[-0.536E-01, 0.193E-01]  d Ewald  =-0.1714430E-01 0.486E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.244081  see above
  kinetic energy EKIN   =         9.606019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.45 K)
  nose potential ES     =        -9.747353
  nose kinetic   EPS    =         0.041880
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343534 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5714
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        804.34        794.45

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.8759: real time    6.2721


--------------------------------------- Iteration   1899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5406: real time    1.5416
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7169: real time    1.7579

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2700579E-01  (-0.7656628E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0609466 magnetization 

  free energy =  -0.461271086858E+03  energy without entropy=  -0.461008377600E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0619: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2732

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5478712E-05  (-0.5485907E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0609187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7382
  0.7382

  free energy =  -0.461271092337E+03  energy without entropy=  -0.461008380730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1171
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8477: real time    0.8479
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9764: real time    0.9929

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.5047787E-07  (-0.8394371E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0609187 magnetization 

  free energy =  -0.461271092387E+03  energy without entropy=  -0.461008384023E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.78720  -625.99562  -630.18496    -0.75652     1.00700     0.81589
  Hartree     4.76006     5.39711     3.11734     0.31942    -0.27887     0.32704
  E(xc)    -439.49753  -439.59915  -439.55597    -0.01409    -0.03293    -0.03069
  Local      23.24814    20.97110    25.68199    -1.00483    -0.18259    -1.01944
  n-local   377.15417   377.15417   377.15417     0.00000     0.00000     0.00000
  augment    17.14638    17.14638    17.14638     0.00000     0.00000     0.00000
  Kinetic   619.38803   623.75799   621.22269     0.34159     0.74954     0.72359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50056    10.92049     6.67016    -1.11443     1.26215     0.81638
  in kB       2.66917     3.42903     2.09443    -0.34993     0.39631     0.25634
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.76 kB
  Total+kin.     4.210       5.697       4.373      -0.205       0.434       0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27109239 eV

  energy  without entropy=     -461.00838402  energy(sigma->0) =     -461.13973821
 
 d Force = 0.2700869E-01[ 0.103E-01, 0.437E-01]  d Energy = 0.2701133E-01-0.264E-05
 d Force =-0.1721583E-01[-0.542E-01, 0.198E-01]  d Ewald  =-0.1722091E-01 0.508E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.271092  see above
  kinetic energy EKIN   =         9.774354
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.68 K)
  nose potential ES     =        -9.889234
  nose kinetic   EPS    =         0.041387
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344585 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5865
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        803.87        795.47

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9355: real time    6.3214


--------------------------------------- Iteration   1900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3628: real time    1.3632
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5391: real time    1.5758

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.2736723E-01  (-0.7213025E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0608573 magnetization 

  free energy =  -0.461298459568E+03  energy without entropy=  -0.461036499465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0613: real time    1.0619
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2696

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3125882E-05  (-0.3064575E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0608298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.461298462694E+03  energy without entropy=  -0.461036512270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8201: real time    0.8203
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9454: real time    0.9625

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4291815E-07  (-0.8125199E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0608298 magnetization 

  free energy =  -0.461298462651E+03  energy without entropy=  -0.461036506840E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3361: real time    0.3363
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.76797  -626.01575  -630.16550    -0.78547     0.84836     0.82190
  Hartree     4.75575     5.42143     3.14319     0.29077    -0.33166     0.35857
  E(xc)    -439.49724  -439.59449  -439.55418    -0.01359    -0.03006    -0.03171
  Local      23.24415    20.92143    25.67503    -0.92903     0.01455    -1.10908
  n-local   377.13074   377.13074   377.13074     0.00000     0.00000     0.00000
  augment    17.14562    17.14562    17.14562     0.00000     0.00000     0.00000
  Kinetic   619.45635   623.72354   621.15499     0.32472     0.71231     0.75597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.55589    10.82103     6.61839    -1.11261     1.21349     0.79565
  in kB       2.68655     3.39780     2.07817    -0.34936     0.38104     0.24983
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.79 kB
  Total+kin.     4.258       5.685       4.414      -0.209       0.419       0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29846265 eV

  energy  without entropy=     -461.03650684  energy(sigma->0) =     -461.16748475
 
 d Force = 0.2737269E-01[ 0.103E-01, 0.444E-01]  d Energy = 0.2737026E-01 0.242E-05
 d Force =-0.1856447E-01[-0.562E-01, 0.190E-01]  d Ewald  =-0.1857007E-01 0.560E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.298463  see above
  kinetic energy EKIN   =         9.942525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.91 K)
  nose potential ES     =       -10.028190
  nose kinetic   EPS    =         0.038500
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345627 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5504
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        804.14        795.74

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.7168: real time    6.0690


--------------------------------------- Iteration   1901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1279
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.2539: real time    1.2542
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4296: real time    1.4781

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.2692965E-01  (-0.7437037E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0607724 magnetization 

  free energy =  -0.461325392341E+03  energy without entropy=  -0.461064269426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0735: real time    1.0737
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2445217E-05  (-0.2443802E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0607405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7371
  0.7371

  free energy =  -0.461325394786E+03  energy without entropy=  -0.461064271130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1248: real time    0.1395
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8300: real time    0.8303
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9832: real time    0.9984

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.7668859E-08  (-0.4656779E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0607405 magnetization 

  free energy =  -0.461325394794E+03  energy without entropy=  -0.461064274882E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.74648  -626.04058  -630.14096    -0.81022     0.68763     0.82253
  Hartree     4.75289     5.44203     3.17350     0.25905    -0.38497     0.38787
  E(xc)    -439.49676  -439.59037  -439.55249    -0.01294    -0.02716    -0.03253
  Local      23.23343    20.88100    25.65995    -0.84293     0.21706    -1.19144
  n-local   377.11117   377.11117   377.11117     0.00000     0.00000     0.00000
  augment    17.14486    17.14486    17.14486     0.00000     0.00000     0.00000
  Kinetic   619.53027   623.67675   621.09432     0.30667     0.67592     0.78597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61789    10.71338     6.57885    -1.10037     1.16848     0.77240
  in kB       2.70601     3.36400     2.06576    -0.34551     0.36690     0.24253
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.81 kB
  Total+kin.     4.308       5.669       4.458      -0.210       0.404       0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32539479 eV

  energy  without entropy=     -461.06427488  energy(sigma->0) =     -461.19483484
 
 d Force = 0.2691640E-01[ 0.959E-02, 0.442E-01]  d Energy = 0.2693214E-01-0.157E-04
 d Force =-0.2118667E-01[-0.594E-01, 0.170E-01]  d Ewald  =-0.2119274E-01 0.607E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.325395  see above
  kinetic energy EKIN   =        10.105298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.97 K)
  nose potential ES     =       -10.160072
  nose kinetic   EPS    =         0.033516
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346652 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5656
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.10        795.82

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.7852: real time    6.1987


--------------------------------------- Iteration   1902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.3236: real time    1.3239
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4994: real time    1.5409

 eigenvalue-minimisations  :   724
 total energy-change (2. order) :-0.2563464E-01  (-0.7509341E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0606843 magnetization 

  free energy =  -0.461351029431E+03  energy without entropy=  -0.461090817063E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1080: real time    0.1267
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2722: real time    1.2923

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3096772E-05  (-0.3056893E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0606587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5600
  0.5600

  free energy =  -0.461351032527E+03  energy without entropy=  -0.461090829717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2301
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8108: real time    0.8109
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0482: real time    1.0704

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1136141E-07  (-0.7407409E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0606587 magnetization 

  free energy =  -0.461351032516E+03  energy without entropy=  -0.461090823993E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2957
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.72228  -626.06976  -630.11092    -0.83118     0.52614     0.81774
  Hartree     4.75382     5.45975     3.20639     0.22453    -0.43835     0.41465
  E(xc)    -439.49629  -439.58729  -439.55043    -0.01218    -0.02422    -0.03316
  Local      23.21329    20.84870    25.63773    -0.74735     0.42316    -1.26533
  n-local   377.09060   377.09060   377.09060     0.00000     0.00000     0.00000
  augment    17.14418    17.14418    17.14418     0.00000     0.00000     0.00000
  Kinetic   619.60896   623.61879   621.04206     0.28797     0.64052     0.81286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68079    10.59349     6.54811    -1.07821     1.12725     0.74676
  in kB       2.72576     3.32635     2.05610    -0.33856     0.35395     0.23448
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.84 kB
  Total+kin.     4.359       5.647       4.501      -0.209       0.389       0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35103252 eV

  energy  without entropy=     -461.09082399  energy(sigma->0) =     -461.22092825
 
 d Force = 0.2563120E-01[ 0.793E-02, 0.433E-01]  d Energy = 0.2563772E-01-0.652E-05
 d Force =-0.2504541E-01[-0.638E-01, 0.137E-01]  d Ewald  =-0.2505146E-01 0.605E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2193


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.351033  see above
  kinetic energy EKIN   =        10.257298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.69 K)
  nose potential ES     =       -10.280863
  nose kinetic   EPS    =         0.026995
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347602 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6184
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6405.23 KBytes
  max/ min on nodes  :        803.87        795.51

    ORTHCH:  cpu time    0.1034: real time    0.1034
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.8190: real time    6.2707


--------------------------------------- Iteration   1903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5269: real time    1.5273
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7022: real time    1.7408

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2350678E-01  (-0.7706275E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0606161 magnetization 

  free energy =  -0.461374539304E+03  energy without entropy=  -0.461115312524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4940466E-05  (-0.4941453E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0605923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  0.7309

  free energy =  -0.461374544244E+03  energy without entropy=  -0.461115313758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8674: real time    0.8678
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9955: real time    1.0154

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.5278253E-07  (-0.8255068E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0605923 magnetization 

  free energy =  -0.461374544297E+03  energy without entropy=  -0.461115318934E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.69486  -626.10299  -630.07504    -0.84875     0.36528     0.80744
  Hartree     4.75692     5.47381     3.24402     0.18735    -0.49123     0.43866
  E(xc)    -439.49613  -439.58566  -439.54751    -0.01139    -0.02122    -0.03361
  Local      23.18512    20.82530    25.60524    -0.64303     0.63086    -1.32963
  n-local   377.08081   377.08081   377.08081     0.00000     0.00000     0.00000
  augment    17.14364    17.14364    17.14364     0.00000     0.00000     0.00000
  Kinetic   619.69145   623.55023   621.00003     0.26902     0.60616     0.83641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75546    10.47365     6.53969    -1.04680     1.08985     0.71927
  in kB       2.74921     3.28872     2.05346    -0.32869     0.34221     0.22585
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.86 kB
  Total+kin.     4.413       5.621       4.547      -0.206       0.374       0.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37454430 eV

  energy  without entropy=     -461.11531893  energy(sigma->0) =     -461.24493162
 
 d Force = 0.2352726E-01[ 0.556E-02, 0.415E-01]  d Energy = 0.2351178E-01 0.155E-04
 d Force =-0.3006145E-01[-0.693E-01, 0.917E-02]  d Ewald  =-0.3006785E-01 0.640E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.374544  see above
  kinetic energy EKIN   =        10.393222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.91 K)
  nose potential ES     =       -10.386815
  nose kinetic   EPS    =         0.019707
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348430 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6323
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6404.38 KBytes
  max/ min on nodes  :        804.57        796.21

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9487: real time    6.3881


--------------------------------------- Iteration   1904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1216
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.4444: real time    1.4448
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6198: real time    1.6615

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.2068395E-01  (-0.7631985E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605645 magnetization 

  free energy =  -0.461395228199E+03  energy without entropy=  -0.461137040001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.1281: real time    1.1287
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3155: real time    1.3460

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.3137232E-05  (-0.3078304E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5636
  0.5636

  free energy =  -0.461395231336E+03  energy without entropy=  -0.461137057661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1209
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8529: real time    0.8531
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9672: real time    1.0037

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4716321E-07  (-0.7888322E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605411 magnetization 

  free energy =  -0.461395231289E+03  energy without entropy=  -0.461137048523E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.66364  -626.14005  -630.03309    -0.86333     0.20647     0.79162
  Hartree     4.76453     5.48486     3.28422     0.14782    -0.54316     0.45960
  E(xc)    -439.49660  -439.58566  -439.54341    -0.01063    -0.01820    -0.03389
  Local      23.14631    20.80986    25.56405    -0.53107     0.83819    -1.38320
  n-local   377.06540   377.06540   377.06540     0.00000     0.00000     0.00000
  augment    17.14323    17.14323    17.14323     0.00000     0.00000     0.00000
  Kinetic   619.77642   623.47276   620.96910     0.25043     0.57297     0.85582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82415    10.33891     6.53801    -1.00677     1.05628     0.68995
  in kB       2.77078     3.24641     2.05293    -0.31613     0.33167     0.21664
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.88 kB
  Total+kin.     4.464       5.586       4.590      -0.201       0.360       0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39523129 eV

  energy  without entropy=     -461.13704852  energy(sigma->0) =     -461.26613991
 
 d Force = 0.2068038E-01[ 0.241E-02, 0.389E-01]  d Energy = 0.2068699E-01-0.662E-05
 d Force =-0.3608957E-01[-0.758E-01, 0.357E-02]  d Ewald  =-0.3609594E-01 0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.395231  see above
  kinetic energy EKIN   =        10.508118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.48 K)
  nose potential ES     =       -10.474575
  nose kinetic   EPS    =         0.012537
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349152 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.6442
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        804.49        796.99

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.8835: real time    6.3688


--------------------------------------- Iteration   1905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4030: real time    1.4032
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5784: real time    1.6160

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.1717296E-01  (-0.7837026E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605303 magnetization 

  free energy =  -0.461412404295E+03  energy without entropy=  -0.461155314959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4029588E-05  (-0.4020808E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.461412408325E+03  energy without entropy=  -0.461155315822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1536: real time    0.1663
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8523: real time    0.8525
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0347: real time    1.0479

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3183595E-07  (-0.7434685E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605080 magnetization 

  free energy =  -0.461412408357E+03  energy without entropy=  -0.461155321619E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0697: real time    0.0697
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.62805  -626.18085  -629.98495    -0.87531     0.05115     0.77027
  Hartree     4.77479     5.49214     3.32914     0.10616    -0.59352     0.47713
  E(xc)    -439.49805  -439.58706  -439.53817    -0.00988    -0.01520    -0.03398
  Local      23.09866    20.80306    25.51140    -0.41254     1.04298    -1.42493
  n-local   377.05495   377.05495   377.05495     0.00000     0.00000     0.00000
  augment    17.14299    17.14299    17.14299     0.00000     0.00000     0.00000
  Kinetic   619.86241   623.38758   620.95026     0.23267     0.54097     0.87090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89620    10.20131     6.55412    -0.95889     1.02637     0.65938
  in kB       2.79340     3.20321     2.05799    -0.30109     0.32228     0.20705
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.90 kB
  Total+kin.     4.514       5.544       4.631      -0.195       0.345       0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41240836 eV

  energy  without entropy=     -461.15532162  energy(sigma->0) =     -461.28386499
 
 d Force = 0.1715527E-01[-0.132E-02, 0.356E-01]  d Energy = 0.1717707E-01-0.218E-04
 d Force =-0.4293363E-01[-0.829E-01,-0.293E-02]  d Ewald  =-0.4293960E-01 0.596E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.412408  see above
  kinetic energy EKIN   =        10.597602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.26 K)
  nose potential ES     =       -10.541311
  nose kinetic   EPS    =         0.006384
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349733 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.5879
    FEWALD:  cpu time    0.0241: real time    0.0248

 real space projection operators:
  total allocation   :       6405.51 KBytes
  max/ min on nodes  :        804.06        797.34

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.8719: real time    6.2523


--------------------------------------- Iteration   1906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5857: real time    1.5860
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7616: real time    1.8008

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1317527E-01  (-0.8265905E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0605034 magnetization 

  free energy =  -0.461425583600E+03  energy without entropy=  -0.461169623848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0490: real time    1.0494
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2269: real time    1.2580

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5963282E-05  (-0.5933303E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0604884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644

  free energy =  -0.461425589563E+03  energy without entropy=  -0.461169644640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1119
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8946: real time    0.8949
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0191: real time    1.0354

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1942408E-07  (-0.1155169E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0604884 magnetization 

  free energy =  -0.461425589582E+03  energy without entropy=  -0.461169635388E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1237
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.58751  -626.22536  -629.93063    -0.88502    -0.09926     0.74345
  Hartree     4.78995     5.49610     3.37637     0.06275    -0.64193     0.49096
  E(xc)    -439.50074  -439.58919  -439.53232    -0.00908    -0.01229    -0.03386
  Local      23.03982    20.80405    25.44958    -0.28884     1.24319    -1.45383
  n-local   377.05360   377.05360   377.05360     0.00000     0.00000     0.00000
  augment    17.14285    17.14285    17.14285     0.00000     0.00000     0.00000
  Kinetic   619.94793   623.29697   620.94338     0.21643     0.51028     0.88087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.97441    10.06753     6.59135    -0.90376     0.99999     0.62758
  in kB       2.81796     3.16120     2.06968    -0.28378     0.31400     0.19706
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      4.91 kB
  Total+kin.     4.562       5.498       4.670      -0.187       0.331       0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42558958 eV

  energy  without entropy=     -461.16963539  energy(sigma->0) =     -461.29761249
 
 d Force = 0.1316592E-01[-0.542E-02, 0.318E-01]  d Energy = 0.1318123E-01-0.153E-04
 d Force =-0.5035931E-01[-0.906E-01,-0.101E-01]  d Ewald  =-0.5036566E-01 0.634E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.425590  see above
  kinetic energy EKIN   =        10.658234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.15 K)
  nose potential ES     =       -10.584815
  nose kinetic   EPS    =         0.002038
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350132 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3747: real time    0.5749
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        803.63        796.99

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0384: real time    6.4262


--------------------------------------- Iteration   1907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1323
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.4986: real time    1.5003
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6739: real time    1.7294

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.8767893E-02  (-0.8618938E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0604959 magnetization 

  free energy =  -0.461434357456E+03  energy without entropy=  -0.461179565892E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0478: real time    1.0481
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2378: real time    1.2571

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4112444E-05  (-0.4104888E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0604823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550

  free energy =  -0.461434361569E+03  energy without entropy=  -0.461179562762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1070
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8504: real time    0.8508
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9760: real time    0.9857

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1996978E-07  (-0.7480478E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0604823 magnetization 

  free energy =  -0.461434361589E+03  energy without entropy=  -0.461179570799E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2257: real time    0.2258
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.54151  -626.27363  -629.87024    -0.89275    -0.24336     0.71122
  Hartree     4.80799     5.49619     3.42817     0.01800    -0.68789     0.50097
  E(xc)    -439.50473  -439.59104  -439.52681    -0.00821    -0.00946    -0.03351
  Local      22.97194    20.81310    25.37635    -0.16140     1.43679    -1.46928
  n-local   377.04607   377.04607   377.04607     0.00000     0.00000     0.00000
  augment    17.14280    17.14280    17.14280     0.00000     0.00000     0.00000
  Kinetic   620.03139   623.20303   620.94837     0.20219     0.48094     0.88566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04246     9.92504     6.63323    -0.84218     0.97703     0.59506
  in kB       2.83933     3.11646     2.08283    -0.26444     0.30679     0.18685
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.92 kB
  Total+kin.     4.604       5.443       4.702      -0.178       0.317       0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43436159 eV

  energy  without entropy=     -461.17957080  energy(sigma->0) =     -461.30696619
 
 d Force = 0.8752430E-02[-0.100E-01, 0.275E-01]  d Energy = 0.8772006E-02-0.196E-04
 d Force =-0.5810858E-01[-0.985E-01,-0.178E-01]  d Ewald  =-0.5811494E-01 0.636E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2183


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.434362  see above
  kinetic energy EKIN   =        10.687535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.06 K)
  nose potential ES     =       -10.603592
  nose kinetic   EPS    =         0.000077
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350342 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3738: real time    0.5970
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        803.48        796.45

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8663: real time    6.2874


--------------------------------------- Iteration   1908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.2546: real time    1.2551
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4303: real time    1.4687

 eigenvalue-minimisations  :   676
 total energy-change (2. order) :-0.4053577E-02  (-0.8204826E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0605009 magnetization 

  free energy =  -0.461438415146E+03  energy without entropy=  -0.461184790596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0807: real time    1.0809
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.2912

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2993219E-05  (-0.2947799E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0604926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5780
  0.5780

  free energy =  -0.461438418139E+03  energy without entropy=  -0.461184808281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.8543: real time    0.8545
       DOS:  cpu time    0.0023: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.9808: real time    0.9980

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.2351317E-07  (-0.7231204E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0604926 magnetization 

  free energy =  -0.461438418116E+03  energy without entropy=  -0.461184798659E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3349: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.48965  -626.32583  -629.80401    -0.89872    -0.37984     0.67368
  Hartree     4.83112     5.49289     3.48158    -0.02771    -0.73091     0.50687
  E(xc)    -439.50980  -439.59175  -439.52272    -0.00734    -0.00671    -0.03288
  Local      22.89283    20.82940    25.29503    -0.03169     1.62166    -1.47049
  n-local   377.04483   377.04483   377.04483     0.00000     0.00000     0.00000
  augment    17.14290    17.14290    17.14290     0.00000     0.00000     0.00000
  Kinetic   620.11116   623.10835   620.96446     0.19052     0.45315     0.88460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.11190     9.78930     6.69058    -0.77493     0.95736     0.56178
  in kB       2.86113     3.07384     2.10084    -0.24333     0.30061     0.17640
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.92 kB
  Total+kin.     4.642       5.383       4.729      -0.167       0.304       0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43841812 eV

  energy  without entropy=     -461.18479866  energy(sigma->0) =     -461.31160839
 
 d Force = 0.4048343E-02[-0.147E-01, 0.228E-01]  d Energy = 0.4056527E-02-0.818E-05
 d Force =-0.6587828E-01[-0.106E+00,-0.255E-01]  d Ewald  =-0.6588477E-01 0.649E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.438418  see above
  kinetic energy EKIN   =        10.684211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.95 K)
  nose potential ES     =       -10.596920
  nose kinetic   EPS    =         0.000787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350339 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5749
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        803.24        796.09

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.6647: real time    6.0446


--------------------------------------- Iteration   1909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5375: real time    1.5380
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7136: real time    1.7552

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.7467916E-03  (-0.8418471E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0605172 magnetization 

  free energy =  -0.461437671348E+03  energy without entropy=  -0.461185223192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6981595E-05  (-0.6979351E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0605157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.6338

  free energy =  -0.461437678329E+03  energy without entropy=  -0.461185223812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9435: real time    0.9439
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0708: real time    1.0879

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6391110E-07  (-0.1263778E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0605157 magnetization 

  free energy =  -0.461437678393E+03  energy without entropy=  -0.461185231477E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.43161  -626.38219  -629.73232    -0.90305    -0.50745     0.63099
  Hartree     4.85743     5.48588     3.53880    -0.07392    -0.77051     0.50864
  E(xc)    -439.51553  -439.59088  -439.52096    -0.00657    -0.00404    -0.03196
  Local      22.80461    20.85313    25.20377     0.09882     1.79588    -1.45727
  n-local   377.05622   377.05622   377.05622     0.00000     0.00000     0.00000
  augment    17.14310    17.14310    17.14310     0.00000     0.00000     0.00000
  Kinetic   620.18600   623.01492   620.99090     0.18186     0.42692     0.87772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.18873     9.66868     6.76803    -0.70287     0.94080     0.52812
  in kB       2.88526     3.03596     2.12516    -0.22070     0.29541     0.16583
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      4.92 kB
  Total+kin.     4.678       5.321       4.753      -0.155       0.291       0.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43767839 eV

  energy  without entropy=     -461.18523148  energy(sigma->0) =     -461.31145494
 
 d Force =-0.7504966E-03[-0.196E-01, 0.181E-01]  d Energy =-0.7397226E-03-0.108E-04
 d Force =-0.7337204E-01[-0.114E+00,-0.331E-01]  d Ewald  =-0.7337861E-01 0.658E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.437678  see above
  kinetic energy EKIN   =        10.648301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.84 K)
  nose potential ES     =       -10.564880
  nose kinetic   EPS    =         0.004120
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350137 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3769: real time    0.5748
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        803.16        796.68

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0223: real time    6.4195


--------------------------------------- Iteration   1910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5677: real time    1.5680
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7437: real time    1.7856

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5580793E-02  (-0.8155589E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0605533 magnetization 

  free energy =  -0.461432097536E+03  energy without entropy=  -0.461180793984E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0558: real time    1.0561
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6890132E-05  (-0.6846747E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0605600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  0.6086

  free energy =  -0.461432104426E+03  energy without entropy=  -0.461180817892E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9172: real time    0.9174
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0459: real time    1.0621

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2200250E-07  (-0.1205409E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0605600 magnetization 

  free energy =  -0.461432104448E+03  energy without entropy=  -0.461180807073E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0677
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2257: real time    0.2259
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.36720  -626.44302  -629.65560    -0.90581    -0.62509     0.58332
  Hartree     4.88840     5.47523     3.59709    -0.12028    -0.80628     0.50621
  E(xc)    -439.52133  -439.58870  -439.52195    -0.00602    -0.00152    -0.03074
  Local      22.70593    20.88420    25.10598     0.22868     1.95765    -1.42947
  n-local   377.06752   377.06752   377.06752     0.00000     0.00000     0.00000
  augment    17.14347    17.14347    17.14347     0.00000     0.00000     0.00000
  Kinetic   620.25458   622.92476   621.02664     0.17667     0.40240     0.86458
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25988     9.55198     6.85165    -0.62678     0.92716     0.49390
  in kB       2.90760     2.99932     2.15142    -0.19681     0.29113     0.15508
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      4.91 kB
  Total+kin.     4.708       5.255       4.768      -0.142       0.279       0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43210445 eV

  energy  without entropy=     -461.18080707  energy(sigma->0) =     -461.30645576
 
 d Force =-0.5577939E-02[-0.244E-01, 0.132E-01]  d Energy =-0.5573945E-02-0.399E-05
 d Force =-0.8028626E-01[-0.120E+00,-0.403E-01]  d Ewald  =-0.8029296E-01 0.670E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2245


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.432104  see above
  kinetic energy EKIN   =        10.581032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.75 K)
  nose potential ES     =       -10.508359
  nose kinetic   EPS    =         0.009696
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349735 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3748: real time    0.6324
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        803.98        796.72

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0210: real time    6.4808


--------------------------------------- Iteration   1911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1318
    SETDIJ:  cpu time    0.0260: real time    0.0274
     EDDAV:  cpu time    1.4693: real time    1.4697
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6451: real time    1.6981

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1018600E-01  (-0.7616500E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0606190 magnetization 

  free energy =  -0.461421918421E+03  energy without entropy=  -0.461171740122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0602: real time    1.0610
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2712

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4699427E-05  (-0.4695960E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0606233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771

  free energy =  -0.461421923121E+03  energy without entropy=  -0.461171736724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1101
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8433: real time    0.8435
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9701: real time    0.9823

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2515435E-07  (-0.8954892E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0606233 magnetization 

  free energy =  -0.461421923146E+03  energy without entropy=  -0.461171745076E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.29643  -626.50863  -629.57441    -0.90696    -0.73175     0.53087
  Hartree     4.92229     5.46072     3.65835    -0.16630    -0.83792     0.49954
  E(xc)    -439.52665  -439.58603  -439.52572    -0.00571     0.00076    -0.02922
  Local      22.59886    20.92304    25.00036     0.35634     2.10550    -1.38722
  n-local   377.08804   377.08804   377.08804     0.00000     0.00000     0.00000
  augment    17.14397    17.14397    17.14397     0.00000     0.00000     0.00000
  Kinetic   620.31609   622.83938   621.07053     0.17534     0.37949     0.84541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33468     9.44899     6.94962    -0.54730     0.91608     0.45939
  in kB       2.93108     2.96698     2.18218    -0.17185     0.28765     0.14425
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.90 kB
  Total+kin.     4.735       5.188       4.779      -0.127       0.267       0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42192315 eV

  energy  without entropy=     -461.17174508  energy(sigma->0) =     -461.29683411
 
 d Force =-0.1018814E-01[-0.288E-01, 0.846E-02]  d Energy =-0.1018130E-01-0.683E-05
 d Force =-0.8634131E-01[-0.126E+00,-0.467E-01]  d Ewald  =-0.8634818E-01 0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2252


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.421923  see above
  kinetic energy EKIN   =        10.484926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.76 K)
  nose potential ES     =       -10.429015
  nose kinetic   EPS    =         0.016855
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349157 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6540
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        803.52        797.50

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.8550: real time    6.3410


--------------------------------------- Iteration   1912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1253
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.5944: real time    1.5950
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7702: real time    1.8204

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1438979E-01  (-0.8052175E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606851 magnetization 

  free energy =  -0.461407533332E+03  energy without entropy=  -0.461158418665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1323
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0601: real time    1.0605
       DOS:  cpu time    0.0024: real time    0.0040
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2850

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7427011E-05  (-0.7394707E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5634
  0.5634

  free energy =  -0.461407540759E+03  energy without entropy=  -0.461158441078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1305: real time    0.1578
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9166: real time    0.9177
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0757: real time    1.1052

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4345702E-07  (-0.1372569E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0606960 magnetization 

  free energy =  -0.461407540803E+03  energy without entropy=  -0.461158430645E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0724: real time    0.0724
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.21943  -626.57940  -629.48935    -0.90636    -0.82661     0.47389
  Hartree     4.96048     5.44273     3.71956    -0.21154    -0.86517     0.48867
  E(xc)    -439.53109  -439.58397  -439.53194    -0.00558     0.00280    -0.02743
  Local      22.48234    20.96935    24.89073     0.48027     2.23807    -1.33073
  n-local   377.10726   377.10726   377.10726     0.00000     0.00000     0.00000
  augment    17.14453    17.14453    17.14453     0.00000     0.00000     0.00000
  Kinetic   620.36951   622.76018   621.12093     0.17821     0.35826     0.81996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40211     9.34918     7.05023    -0.46500     0.90734     0.42436
  in kB       2.95226     2.93564     2.21377    -0.14601     0.28491     0.13325
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.88 kB
  Total+kin.     4.755       5.116       4.783      -0.111       0.256       0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40754080 eV

  energy  without entropy=     -461.15843065  energy(sigma->0) =     -461.28298572
 
 d Force =-0.1438841E-01[-0.329E-01, 0.410E-02]  d Energy =-0.1438234E-01-0.606E-05
 d Force =-0.9128371E-01[-0.130E+00,-0.521E-01]  d Ewald  =-0.9129056E-01 0.685E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2719


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.407541  see above
  kinetic energy EKIN   =        10.363595
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.99 K)
  nose potential ES     =       -10.329218
  nose kinetic   EPS    =         0.024741
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348423 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.7112
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        802.77        796.80

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.1039: real time    6.7271


--------------------------------------- Iteration   1913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1282
    SETDIJ:  cpu time    0.0288: real time    0.0294
     EDDAV:  cpu time    1.5679: real time    1.5685
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7950

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1807757E-01  (-0.8421899E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0607628 magnetization 

  free energy =  -0.461389463190E+03  energy without entropy=  -0.461141367968E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1289
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2852

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7773224E-05  (-0.7779114E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0607752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7168
  0.7168

  free energy =  -0.461389470963E+03  energy without entropy=  -0.461141363277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1127: real time    0.1329
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.9722: real time    0.9725
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1134: real time    1.1343

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6191613E-07  (-0.1383354E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0607752 magnetization 

  free energy =  -0.461389471025E+03  energy without entropy=  -0.461141373437E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.13649  -626.65570  -629.40104    -0.90385    -0.90897     0.41265
  Hartree     5.00093     5.42074     3.78285    -0.25561    -0.88786     0.47349
  E(xc)    -439.53459  -439.58328  -439.54011    -0.00557     0.00462    -0.02541
  Local      22.35886    21.02394    24.77580     0.59911     2.35428    -1.26038
  n-local   377.12235   377.12235   377.12235     0.00000     0.00000     0.00000
  augment    17.14513    17.14513    17.14513     0.00000     0.00000     0.00000
  Kinetic   620.41453   622.68817   621.17610     0.18559     0.33870     0.78866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45923     9.24986     7.14958    -0.38032     0.90076     0.38900
  in kB       2.97019     2.90445     2.24496    -0.11942     0.28284     0.12215
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.86 kB
  Total+kin.     4.769       5.041       4.778      -0.093       0.246       0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38947103 eV

  energy  without entropy=     -461.14137344  energy(sigma->0) =     -461.26542223
 
 d Force =-0.1807121E-01[-0.363E-01, 0.155E-03]  d Energy =-0.1806978E-01-0.143E-05
 d Force =-0.9493100E-01[-0.134E+00,-0.563E-01]  d Ewald  =-0.9493787E-01 0.687E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2381


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.389471  see above
  kinetic energy EKIN   =        10.221463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.58 K)
  nose potential ES     =       -10.211960
  nose kinetic   EPS    =         0.032416
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347553 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6743
    FEWALD:  cpu time    0.0237: real time    0.0248

 real space projection operators:
  total allocation   :       6397.11 KBytes
  max/ min on nodes  :        803.36        796.52

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.1294: real time    6.8146


--------------------------------------- Iteration   1914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1245
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5277: real time    1.5282
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7030: real time    1.7490

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2111365E-01  (-0.8060088E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0608412 magnetization 

  free energy =  -0.461368357311E+03  energy without entropy=  -0.461121198172E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1079: real time    0.1354
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0715: real time    1.0719
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2722: real time    1.3026

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5754761E-05  (-0.5733682E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0608534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6038
  0.6038

  free energy =  -0.461368363065E+03  energy without entropy=  -0.461121216253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1297
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8666: real time    0.8668
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9974: real time    1.0249

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2126126E-07  (-0.1113138E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0608534 magnetization 

  free energy =  -0.461368363087E+03  energy without entropy=  -0.461121206127E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.04808  -626.73785  -629.31016    -0.89917    -0.97834     0.34743
  Hartree     5.04505     5.39549     3.84479    -0.29811    -0.90580     0.45432
  E(xc)    -439.53736  -439.58417  -439.54964    -0.00566     0.00631    -0.02321
  Local      22.22758    21.08618    24.65991     0.71148     2.45321    -1.17696
  n-local   377.14587   377.14587   377.14587     0.00000     0.00000     0.00000
  augment    17.14571    17.14571    17.14571     0.00000     0.00000     0.00000
  Kinetic   620.45053   622.62399   621.23455     0.19769     0.32085     0.75139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.51781     9.16373     7.25953    -0.29377     0.89623     0.35295
  in kB       2.98859     2.87741     2.27949    -0.09224     0.28142     0.11083
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.84 kB
  Total+kin.     4.781       4.968       4.771      -0.074       0.237       0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36836309 eV

  energy  without entropy=     -461.12120613  energy(sigma->0) =     -461.24478461
 
 d Force =-0.2112989E-01[-0.391E-01,-0.313E-02]  d Energy =-0.2110794E-01-0.220E-04
 d Force =-0.9712519E-01[-0.135E+00,-0.591E-01]  d Ewald  =-0.9713186E-01 0.667E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2488


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.368363  see above
  kinetic energy EKIN   =        10.063529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.67 K)
  nose potential ES     =       -10.080747
  nose kinetic   EPS    =         0.038977
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346603 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6672
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        802.77        797.15

    ORTHCH:  cpu time    0.1016: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9857: real time    6.5450


--------------------------------------- Iteration   1915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1240
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6069: real time    1.6072
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7829: real time    1.8267

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2352201E-01  (-0.8303052E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609148 magnetization 

  free energy =  -0.461344841051E+03  energy without entropy=  -0.461098557548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0611: real time    1.0615
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2746

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9972620E-05  (-0.9942596E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.461344851023E+03  energy without entropy=  -0.461098555625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9409: real time    0.9416
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0666: real time    1.0863

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7966855E-07  (-0.1640363E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609344 magnetization 

  free energy =  -0.461344851103E+03  energy without entropy=  -0.461098565187E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.95481  -626.82618  -629.21734    -0.89201    -1.03438     0.27853
  Hartree     5.09059     5.36637     3.90787    -0.33874    -0.91888     0.43107
  E(xc)    -439.53980  -439.58632  -439.55983    -0.00590     0.00786    -0.02087
  Local      22.09142    21.15693    24.54138     0.81625     2.53427    -1.08108
  n-local   377.17589   377.17589   377.17589     0.00000     0.00000     0.00000
  augment    17.14635    17.14635    17.14635     0.00000     0.00000     0.00000
  Kinetic   620.47749   622.56820   621.29479     0.21458     0.30454     0.70874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.57564     9.08974     7.37762    -0.20582     0.89341     0.31640
  in kB       3.00675     2.85417     2.31657    -0.06463     0.28053     0.09935
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.82 kB
  Total+kin.     4.790       4.897       4.761      -0.054       0.228       0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34485110 eV

  energy  without entropy=     -461.09856519  energy(sigma->0) =     -461.22170814
 
 d Force =-0.2355433E-01[-0.413E-01,-0.581E-02]  d Energy =-0.2351198E-01-0.423E-04
 d Force =-0.9776924E-01[-0.135E+00,-0.604E-01]  d Ewald  =-0.9777542E-01 0.617E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2304


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.344851  see above
  kinetic energy EKIN   =         9.895049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.43 K)
  nose potential ES     =        -9.939473
  nose kinetic   EPS    =         0.043668
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345607 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.6370
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        802.62        796.99

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0889: real time    6.5761


--------------------------------------- Iteration   1916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.5200: real time    1.5205
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    1.6966: real time    1.7462

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2522098E-01  (-0.7629957E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610052 magnetization 

  free energy =  -0.461319630038E+03  energy without entropy=  -0.461074127888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1294
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0700: real time    1.0705
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2438: real time    1.2892

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5772826E-05  (-0.5766320E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  0.7304

  free energy =  -0.461319635811E+03  energy without entropy=  -0.461074145815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9195: real time    0.9198
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0500: real time    1.0666

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3113973E-07  (-0.1026066E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610269 magnetization 

  free energy =  -0.461319635842E+03  energy without entropy=  -0.461074136460E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1249
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.85739  -626.92093  -629.12316    -0.88206    -1.07692     0.20627
  Hartree     5.13876     5.33417     3.96854    -0.37707    -0.92690     0.40412
  E(xc)    -439.54229  -439.58925  -439.56979    -0.00631     0.00926    -0.01837
  Local      21.94995    21.23541    24.42468     0.91226     2.59690    -0.97380
  n-local   377.20203   377.20203   377.20203     0.00000     0.00000     0.00000
  augment    17.14710    17.14710    17.14710     0.00000     0.00000     0.00000
  Kinetic   620.49509   622.52096   621.35565     0.23632     0.28967     0.66074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62177     9.01801     7.49356    -0.11685     0.89202     0.27897
  in kB       3.02123     2.83165     2.35297    -0.03669     0.28009     0.08760
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.79 kB
  Total+kin.     4.795       4.826       4.748      -0.033       0.221       0.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31963584 eV

  energy  without entropy=     -461.07413646  energy(sigma->0) =     -461.19688615
 
 d Force =-0.2521559E-01[-0.426E-01,-0.783E-02]  d Energy =-0.2521526E-01-0.331E-06
 d Force =-0.9683683E-01[-0.134E+00,-0.602E-01]  d Ewald  =-0.9684291E-01 0.608E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.319636  see above
  kinetic energy EKIN   =         9.721435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.04 K)
  nose potential ES     =        -9.792296
  nose kinetic   EPS    =         0.045966
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344532 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6343
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        802.89        797.27

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9885: real time    6.4789


--------------------------------------- Iteration   1917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1193
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.4729: real time    1.4736
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6480: real time    1.6882

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.2608095E-01  (-0.7408372E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611059 magnetization 

  free energy =  -0.461293554862E+03  energy without entropy=  -0.461048767582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1581: real time    0.1688
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0479: real time    1.0484
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2986: real time    1.3114

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4912243E-05  (-0.4857279E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5646
  0.5646

  free energy =  -0.461293559775E+03  energy without entropy=  -0.461048755264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1164
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8677: real time    0.8680
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9954: real time    1.0132

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.1510034E-07  (-0.1185302E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611239 magnetization 

  free energy =  -0.461293559760E+03  energy without entropy=  -0.461048767326E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0696: real time    0.0696
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3334: real time    0.3339
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.75666  -627.02226  -629.02819    -0.86898    -1.10593     0.13098
  Hartree     5.18753     5.29834     4.02932    -0.41281    -0.93007     0.37370
  E(xc)    -439.54506  -439.59259  -439.57854    -0.00687     0.01046    -0.01570
  Local      21.80603    21.32236    24.30796     0.99861     2.64126    -0.85620
  n-local   377.23282   377.23282   377.23282     0.00000     0.00000     0.00000
  augment    17.14790    17.14790    17.14790     0.00000     0.00000     0.00000
  Kinetic   620.50358   622.48209   621.41594     0.26290     0.27613     0.60792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66465     8.95716     7.61572    -0.02714     0.89185     0.24070
  in kB       3.03470     2.81254     2.39133    -0.00852     0.28004     0.07558
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.76 kB
  Total+kin.     4.798       4.759       4.735      -0.010       0.214       0.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29355976 eV

  energy  without entropy=     -461.04876733  energy(sigma->0) =     -461.17116354
 
 d Force =-0.2607622E-01[-0.432E-01,-0.898E-02]  d Energy =-0.2607608E-01-0.137E-06
 d Force =-0.9435844E-01[-0.130E+00,-0.584E-01]  d Ewald  =-0.9436367E-01 0.523E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2222


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.293560  see above
  kinetic energy EKIN   =         9.547974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.65 K)
  nose potential ES     =        -9.643500
  nose kinetic   EPS    =         0.045633
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343453 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6391
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6396.95 KBytes
  max/ min on nodes  :        802.54        797.77

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9417: real time    6.3972


--------------------------------------- Iteration   1918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1229
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5837: real time    1.5845
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7597: real time    1.8039

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2612864E-01  (-0.8618179E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0612079 magnetization 

  free energy =  -0.461267431135E+03  energy without entropy=  -0.461023252136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2895

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1131422E-04  (-0.1132372E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0612236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7359
  0.7359

  free energy =  -0.461267442450E+03  energy without entropy=  -0.461023274954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1148
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9518: real time    0.9522
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0792: real time    1.0954

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1098765E-06  (-0.1848515E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0612236 magnetization 

  free energy =  -0.461267442560E+03  energy without entropy=  -0.461023265242E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.65353  -627.13026  -628.93292    -0.85244    -1.12156     0.05301
  Hartree     5.23831     5.25997     4.08666    -0.44565    -0.92841     0.33990
  E(xc)    -439.54800  -439.59619  -439.58511    -0.00756     0.01144    -0.01287
  Local      21.65891    21.41668    24.19571     1.07442     2.66734    -0.72910
  n-local   377.26127   377.26127   377.26127     0.00000     0.00000     0.00000
  augment    17.14874    17.14874    17.14874     0.00000     0.00000     0.00000
  Kinetic   620.50302   622.45143   621.47419     0.29423     0.26382     0.55045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69724     8.90015     7.73706     0.06300     0.89264     0.20140
  in kB       3.04493     2.79464     2.42943     0.01978     0.28029     0.06324
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.74 kB
  Total+kin.     4.798       4.695       4.721       0.014       0.208       0.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26744256 eV

  energy  without entropy=     -461.02326524  energy(sigma->0) =     -461.14535390
 
 d Force =-0.2612417E-01[-0.428E-01,-0.940E-02]  d Energy =-0.2611720E-01-0.697E-05
 d Force =-0.9040537E-01[-0.126E+00,-0.550E-01]  d Ewald  =-0.9040994E-01 0.456E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.267443  see above
  kinetic energy EKIN   =         9.379660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.42 K)
  nose potential ES     =        -9.497363
  nose kinetic   EPS    =         0.042739
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342407 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.6273
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        802.89        797.54

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0847: real time    6.5334


--------------------------------------- Iteration   1919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1194
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5820: real time    1.5825
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7579: real time    1.7978

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2534009E-01  (-0.8391564E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613016 magnetization 

  free energy =  -0.461242102359E+03  energy without entropy=  -0.460998458264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0719: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2865

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7430751E-05  (-0.7398162E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6190
  0.6190

  free energy =  -0.461242109790E+03  energy without entropy=  -0.460998448507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1278
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9991: real time    0.9994
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1315: real time    1.1561

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1666831E-07  (-0.1454837E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613181 magnetization 

  free energy =  -0.461242109806E+03  energy without entropy=  -0.460998461888E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.54898  -627.24486  -628.83774    -0.83212    -1.12406    -0.02731
  Hartree     5.28848     5.21792     4.14377    -0.47547    -0.92209     0.30306
  E(xc)    -439.55083  -439.60003  -439.58888    -0.00839     0.01222    -0.00990
  Local      21.51196    21.51974    24.08522     1.13916     2.67552    -0.59380
  n-local   377.29114   377.29114   377.29114     0.00000     0.00000     0.00000
  augment    17.14954    17.14954    17.14954     0.00000     0.00000     0.00000
  Kinetic   620.49421   622.42803   621.52949     0.33017     0.25255     0.48909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.72403     8.84998     7.86105     0.15336     0.89414     0.16115
  in kB       3.05334     2.77889     2.46836     0.04816     0.28076     0.05060
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.71 kB
  Total+kin.     4.797       4.636       4.709       0.038       0.202       0.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24210981 eV

  energy  without entropy=     -460.99846189  energy(sigma->0) =     -461.12028585
 
 d Force =-0.2536827E-01[-0.418E-01,-0.895E-02]  d Energy =-0.2533275E-01-0.355E-04
 d Force =-0.8511412E-01[-0.120E+00,-0.503E-01]  d Ewald  =-0.8511793E-01 0.381E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.242110  see above
  kinetic energy EKIN   =         9.221064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.49 K)
  nose potential ES     =        -9.358040
  nose kinetic   EPS    =         0.037640
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341446 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6495
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.82 KBytes
  max/ min on nodes  :        803.20        797.23

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.1585: real time    6.6289


--------------------------------------- Iteration   1920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1241
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5514: real time    1.5517
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7273: real time    1.7717

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2385645E-01  (-0.8676006E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0613921 magnetization 

  free energy =  -0.461218253342E+03  energy without entropy=  -0.460975037883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1224
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2887

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7732389E-05  (-0.7713239E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0614076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555

  free energy =  -0.461218261074E+03  energy without entropy=  -0.460975055050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1243
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9120: real time    0.9125
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0415: real time    1.0665

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.5916718E-07  (-0.1375089E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0614076 magnetization 

  free energy =  -0.461218261133E+03  energy without entropy=  -0.460975045782E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2964
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.44403  -627.36592  -628.74296    -0.80774    -1.11381    -0.10964
  Hartree     5.33993     5.17377     4.19676    -0.50199    -0.91118     0.26336
  E(xc)    -439.55313  -439.60415  -439.58986    -0.00939     0.01284    -0.00681
  Local      21.36389    21.62990    23.98107     1.19224     2.66608    -0.45121
  n-local   377.31454   377.31454   377.31454     0.00000     0.00000     0.00000
  augment    17.15027    17.15027    17.15027     0.00000     0.00000     0.00000
  Kinetic   620.47751   622.41120   621.58102     0.37050     0.24217     0.42401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73749     8.79812     7.97934     0.24361     0.89609     0.11969
  in kB       3.05757     2.76261     2.50551     0.07649     0.28137     0.03758
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.69 kB
  Total+kin.     4.794       4.580       4.697       0.064       0.197       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21826113 eV

  energy  without entropy=     -460.97504578  energy(sigma->0) =     -461.09665346
 
 d Force =-0.2386853E-01[-0.399E-01,-0.779E-02]  d Energy =-0.2384867E-01-0.199E-04
 d Force =-0.7866418E-01[-0.113E+00,-0.444E-01]  d Ewald  =-0.7866709E-01 0.291E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.218261  see above
  kinetic energy EKIN   =         9.076228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.99 K)
  nose potential ES     =        -9.229446
  nose kinetic   EPS    =         0.030930
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340549 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6329
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        803.63        796.76

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0229: real time    6.4732


--------------------------------------- Iteration   1921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1200
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5957: real time    1.5960
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7713: real time    1.8110

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2176632E-01  (-0.9250052E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614765 magnetization 

  free energy =  -0.461196494754E+03  energy without entropy=  -0.460953627046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1199
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0707: real time    1.0709
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2666: real time    1.2851

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9934577E-05  (-0.9926720E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7340
  0.7340

  free energy =  -0.461196504688E+03  energy without entropy=  -0.460953624901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9751: real time    0.9753
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0982: real time    1.1240

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8535062E-07  (-0.1733487E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614884 magnetization 

  free energy =  -0.461196504774E+03  energy without entropy=  -0.460953634508E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.33971  -627.49313  -628.64882    -0.77907    -1.09130    -0.19366
  Hartree     5.38980     5.12679     4.24860    -0.52512    -0.89563     0.22100
  E(xc)    -439.55448  -439.60841  -439.58859    -0.01062     0.01331    -0.00368
  Local      21.21826    21.74778    23.88073     1.23337     2.63934    -0.30245
  n-local   377.34117   377.34117   377.34117     0.00000     0.00000     0.00000
  augment    17.15092    17.15092    17.15092     0.00000     0.00000     0.00000
  Kinetic   620.45360   622.40034   621.62796     0.41488     0.23245     0.35604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.74807     8.75397     8.10048     0.33344     0.89817     0.07725
  in kB       3.06089     2.74874     2.54355     0.10470     0.28202     0.02426
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.67 kB
  Total+kin.     4.792       4.531       4.690       0.091       0.193      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19650477 eV

  energy  without entropy=     -460.95363451  energy(sigma->0) =     -461.07506964
 
 d Force =-0.2176997E-01[-0.377E-01,-0.586E-02]  d Energy =-0.2175636E-01-0.136E-04
 d Force =-0.7125000E-01[-0.105E+00,-0.375E-01]  d Ewald  =-0.7125187E-01 0.186E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.196505  see above
  kinetic energy EKIN   =         8.948540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.03 K)
  nose potential ES     =        -9.115153
  nose kinetic   EPS    =         0.023366
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339752 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5909
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        804.18        795.66

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.1199: real time    6.5530


--------------------------------------- Iteration   1922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6050: real time    1.6052
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7815: real time    1.8218

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1915838E-01  (-0.9077229E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0615458 magnetization 

  free energy =  -0.461177346312E+03  energy without entropy=  -0.460934719195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0593: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8524650E-05  (-0.8525542E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0615524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886

  free energy =  -0.461177354837E+03  energy without entropy=  -0.460934737938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9281: real time    0.9285
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0490: real time    1.0763

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8631014E-07  (-0.1423548E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0615524 magnetization 

  free energy =  -0.461177354923E+03  energy without entropy=  -0.460934729524E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.23706  -627.62605  -628.55544    -0.74593    -1.05712    -0.27903
  Hartree     5.44000     5.07840     4.29596    -0.54477    -0.87583     0.17638
  E(xc)    -439.55452  -439.61259  -439.58597    -0.01207     0.01362    -0.00052
  Local      21.07359    21.87167    23.78809     1.26230     2.59621    -0.14856
  n-local   377.36733   377.36733   377.36733     0.00000     0.00000     0.00000
  augment    17.15143    17.15143    17.15143     0.00000     0.00000     0.00000
  Kinetic   620.42306   622.39454   621.66971     0.46317     0.22327     0.28538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75233     8.71321     8.21961     0.42270     0.90015     0.03363
  in kB       3.06223     2.73594     2.58095     0.13273     0.28265     0.01056
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.65 kB
  Total+kin.     4.792       4.487       4.686       0.119       0.189      -0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17735492 eV

  energy  without entropy=     -460.93472952  energy(sigma->0) =     -461.05604222
 
 d Force =-0.1920673E-01[-0.349E-01,-0.355E-02]  d Energy =-0.1914985E-01-0.569E-04
 d Force =-0.6311270E-01[-0.966E-01,-0.297E-01]  d Ewald  =-0.6311356E-01 0.854E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.177355  see above
  kinetic energy EKIN   =         8.840762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.68 K)
  nose potential ES     =        -9.018316
  nose kinetic   EPS    =         0.015788
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339121 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3770: real time    0.5604
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        803.20        795.31

    ORTHCH:  cpu time    0.1006: real time    0.1006
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
     LOOP+:  cpu time    6.0679: real time    6.4471


--------------------------------------- Iteration   1923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5884: real time    1.5907
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7644: real time    1.8031

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1628754E-01  (-0.9130998E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0615963 magnetization 

  free energy =  -0.461161067299E+03  energy without entropy=  -0.460918596950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1028: real time    1.1030
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2904: real time    1.3073

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.9024904E-05  (-0.8993113E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0616046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521

  free energy =  -0.461161076324E+03  energy without entropy=  -0.460918592981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0490: real time    1.0494
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1754: real time    1.1932

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6908704E-07  (-0.1614460E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0616046 magnetization 

  free energy =  -0.461161076393E+03  energy without entropy=  -0.460918602697E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0700: real time    0.0700
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.13710  -627.76409  -628.46286    -0.70819    -1.01193    -0.36545
  Hartree     5.48795     5.02754     4.34196    -0.56075    -0.85194     0.12964
  E(xc)    -439.55298  -439.61647  -439.58284    -0.01370     0.01377     0.00261
  Local      20.93316    22.00231    23.70014     1.27879     2.53736     0.00947
  n-local   377.38938   377.38938   377.38938     0.00000     0.00000     0.00000
  augment    17.15184    17.15184    17.15184     0.00000     0.00000     0.00000
  Kinetic   620.38685   622.39334   621.70580     0.51489     0.21441     0.21286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.74760     8.67236     8.33191     0.51104     0.90167    -0.01087
  in kB       3.06074     2.72312     2.61622     0.16047     0.28312    -0.00341
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.64 kB
  Total+kin.     4.791       4.449       4.684       0.147       0.185      -0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16107639 eV

  energy  without entropy=     -460.91860270  energy(sigma->0) =     -461.03983955
 
 d Force =-0.1629151E-01[-0.319E-01,-0.713E-03]  d Energy =-0.1627853E-01-0.130E-04
 d Force =-0.5449921E-01[-0.877E-01,-0.213E-01]  d Ewald  =-0.5449911E-01-0.978E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.161076  see above
  kinetic energy EKIN   =         8.755060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.02 K)
  nose potential ES     =        -8.941594
  nose kinetic   EPS    =         0.009023
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338588 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5630
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        802.89        795.51

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    6.2352: real time    6.5979


--------------------------------------- Iteration   1924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5699: real time    1.5706
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7460: real time    1.7812

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1324986E-01  (-0.8615976E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616470 magnetization 

  free energy =  -0.461147826468E+03  energy without entropy=  -0.460905398454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0693: real time    1.0699
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7792006E-05  (-0.7798681E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  0.7776

  free energy =  -0.461147834260E+03  energy without entropy=  -0.460905413971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9268: real time    0.9270
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0447: real time    1.0736

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7816880E-07  (-0.1296732E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616558 magnetization 

  free energy =  -0.461147834338E+03  energy without entropy=  -0.460905407423E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.04085  -627.90649  -628.37105    -0.66580    -0.95647    -0.45259
  Hartree     5.53565     4.97614     4.38336    -0.57301    -0.82431     0.08110
  E(xc)    -439.54977  -439.61981  -439.57971    -0.01548     0.01375     0.00570
  Local      20.79536    22.13725    23.62029     1.28278     2.46376     0.17075
  n-local   377.40665   377.40665   377.40665     0.00000     0.00000     0.00000
  augment    17.15226    17.15226    17.15226     0.00000     0.00000     0.00000
  Kinetic   620.34602   622.39604   621.73614     0.56984     0.20578     0.13869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73382     8.63055     8.43646     0.59833     0.90251    -0.05634
  in kB       3.05642     2.70999     2.64905     0.18788     0.28339    -0.01769
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.63 kB
  Total+kin.     4.792       4.415       4.685       0.176       0.181      -0.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14783434 eV

  energy  without entropy=     -460.90540742  energy(sigma->0) =     -461.02662088
 
 d Force =-0.1322676E-01[-0.287E-01, 0.228E-02]  d Energy =-0.1324206E-01 0.153E-04
 d Force =-0.4567348E-01[-0.787E-01,-0.126E-01]  d Ewald  =-0.4567233E-01-0.115E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147834  see above
  kinetic energy EKIN   =         8.692953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.09 K)
  nose potential ES     =        -8.887103
  nose kinetic   EPS    =         0.003806
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338179 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5969
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.24        795.94

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0575: real time    6.4723


--------------------------------------- Iteration   1925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0279
     EDDAV:  cpu time    1.5848: real time    1.5852
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7599: real time    1.8037

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.9973647E-02  (-0.9029897E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616945 magnetization 

  free energy =  -0.461137860612E+03  energy without entropy=  -0.460895382050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0284
     EDDAV:  cpu time    1.0602: real time    1.0626
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2730

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1087243E-04  (-0.1083759E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.461137871485E+03  energy without entropy=  -0.460895382115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1310
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    0.9588: real time    0.9590
       DOS:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0860: real time    1.1202

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.7983226E-07  (-0.1846250E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616939 magnetization 

  free energy =  -0.461137871565E+03  energy without entropy=  -0.460895391132E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0633
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3355: real time    0.3360
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.94928  -628.05232  -628.27987    -0.61880    -0.89156    -0.54016
  Hartree     5.58054     4.92312     4.42332    -0.58158    -0.79298     0.03100
  E(xc)    -439.54502  -439.62244  -439.57668    -0.01737     0.01359     0.00874
  Local      20.66342    22.27704    23.54513     1.27442     2.37606     0.33439
  n-local   377.42599   377.42599   377.42599     0.00000     0.00000     0.00000
  augment    17.15260    17.15260    17.15260     0.00000     0.00000     0.00000
  Kinetic   620.30118   622.40198   621.76057     0.62756     0.19721     0.06368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.71793     8.59448     8.53957     0.68422     0.90232    -0.10235
  in kB       3.05143     2.69866     2.68142     0.21485     0.28333    -0.03214
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.63 kB
  Total+kin.     4.796       4.390       4.692       0.205       0.176      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13787156 eV

  energy  without entropy=     -460.89539113  energy(sigma->0) =     -461.01663135
 
 d Force =-0.9991567E-02[-0.254E-01, 0.539E-02]  d Energy =-0.9962773E-02-0.288E-04
 d Force =-0.3690576E-01[-0.699E-01,-0.390E-02]  d Ewald  =-0.3690402E-01-0.173E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.137872  see above
  kinetic energy EKIN   =         8.655564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.92 K)
  nose potential ES     =        -8.856376
  nose kinetic   EPS    =         0.000708
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337975 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5811
    FEWALD:  cpu time    0.0242: real time    0.0246

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        803.71        795.98

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    6.0968: real time    6.5276


--------------------------------------- Iteration   1926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1237
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5619: real time    1.5621
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7380: real time    1.7815

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6700957E-02  (-0.9025025E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0617207 magnetization 

  free energy =  -0.461131170528E+03  energy without entropy=  -0.460888517012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1926(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0382: real time    1.0384
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2276: real time    1.2461

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1043787E-04  (-0.1042747E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0617199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7398
  0.7398

  free energy =  -0.461131180965E+03  energy without entropy=  -0.460888537820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9619: real time    0.9621
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0766: real time    1.1068

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1049666E-06  (-0.1723701E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0617199 magnetization 

  free energy =  -0.461131181070E+03  energy without entropy=  -0.460888529992E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3348
    STRESS:  cpu time    0.1252: real time    0.1252
    FORCOR:  cpu time    0.2944: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.86337  -628.20052  -628.18913    -0.56730    -0.81805    -0.62784
  Hartree     5.62459     4.87053     4.45872    -0.58638    -0.75841    -0.02036
  E(xc)    -439.53898  -439.62406  -439.57353    -0.01941     0.01330     0.01172
  Local      20.53587    22.41874    23.47772     1.25376     2.27535     0.49956
  n-local   377.44094   377.44094   377.44094     0.00000     0.00000     0.00000
  augment    17.15287    17.15287    17.15287     0.00000     0.00000     0.00000
  Kinetic   620.25324   622.41081   621.77901     0.68770     0.18854    -0.01178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69367     8.55782     8.63509     0.76838     0.90072    -0.14871
  in kB       3.04381     2.68715     2.71142     0.24127     0.28283    -0.04669
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.62 kB
  Total+kin.     4.801       4.370       4.702       0.235       0.172      -0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13118107 eV

  energy  without entropy=     -460.88852999  energy(sigma->0) =     -461.00985553
 
 d Force =-0.6699049E-02[-0.221E-01, 0.871E-02]  d Energy =-0.6690494E-02-0.855E-05
 d Force =-0.2845193E-01[-0.615E-01, 0.463E-02]  d Ewald  =-0.2844923E-01-0.270E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.131181  see above
  kinetic energy EKIN   =         8.643512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.55 K)
  nose potential ES     =        -8.850336
  nose kinetic   EPS    =         0.000087
  ---------------------------------------------------
  total energy   ETOTAL =      -461.337918 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5839
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        803.32        795.47

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    6.0336: real time    6.4434


--------------------------------------- Iteration   1927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5605: real time    1.5608
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7383: real time    1.7738

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3476101E-02  (-0.8658045E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617303 magnetization 

  free energy =  -0.461127704864E+03  energy without entropy=  -0.460884769677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1194
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0688: real time    1.0692
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2832

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8796650E-05  (-0.8780518E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836

  free energy =  -0.461127713661E+03  energy without entropy=  -0.460884769702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1153
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9461: real time    0.9467
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0776: real time    1.0916

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7896551E-07  (-0.1560089E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617304 magnetization 

  free energy =  -0.461127713740E+03  energy without entropy=  -0.460884777360E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2177: real time    0.2178
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.78403  -628.34984  -628.09858    -0.51147    -0.73685    -0.71535
  Hartree     5.66521     4.81721     4.49280    -0.58737    -0.72072    -0.07281
  E(xc)    -439.53206  -439.62434  -439.56997    -0.02156     0.01289     0.01463
  Local      20.41600    22.56269    23.41422     1.22107     2.16245     0.66547
  n-local   377.44810   377.44810   377.44810     0.00000     0.00000     0.00000
  augment    17.15304    17.15304    17.15304     0.00000     0.00000     0.00000
  Kinetic   620.20282   622.42213   621.79163     0.74979     0.17958    -0.08694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65758     8.51749     8.71975     0.85046     0.89735    -0.19501
  in kB       3.03248     2.67449     2.73800     0.26704     0.28177    -0.06123
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.63 kB
  Total+kin.     4.807       4.354       4.715       0.264       0.168      -0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12771374 eV

  energy  without entropy=     -460.88477736  energy(sigma->0) =     -461.00624555
 
 d Force =-0.3499912E-02[-0.189E-01, 0.119E-01]  d Energy =-0.3467331E-02-0.326E-04
 d Force =-0.2058071E-01[-0.539E-01, 0.127E-01]  d Ewald  =-0.2057712E-01-0.359E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.127714  see above
  kinetic energy EKIN   =         8.656893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.97 K)
  nose potential ES     =        -8.869281
  nose kinetic   EPS    =         0.002050
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338052 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6359
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        803.32        794.61

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0709: real time    6.5079


--------------------------------------- Iteration   1928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1239
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    1.5678: real time    1.5686
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7437: real time    1.7880

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4983567E-03  (-0.8337600E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0617308 magnetization 

  free energy =  -0.461127215304E+03  energy without entropy=  -0.460883860782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1518: real time    1.1520
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3423: real time    1.3680

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.1223795E-04  (-0.1223084E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0617287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957

  free energy =  -0.461127227542E+03  energy without entropy=  -0.460883876453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0651: real time    1.0656
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1908: real time    1.2093

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1773356E-06  (-0.2389766E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0617287 magnetization 

  free energy =  -0.461127227719E+03  energy without entropy=  -0.460883872262E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.71214  -628.49889  -628.00791    -0.45161    -0.64892    -0.80238
  Hartree     5.70464     4.76563     4.52258    -0.58449    -0.68027    -0.12609
  E(xc)    -439.52473  -439.62300  -439.56589    -0.02381     0.01238     0.01746
  Local      20.30192    22.70532    23.35727     1.17657     2.03850     0.83146
  n-local   377.45189   377.45189   377.45189     0.00000     0.00000     0.00000
  augment    17.15309    17.15309    17.15309     0.00000     0.00000     0.00000
  Kinetic   620.15095   622.43567   621.79894     0.81353     0.17022    -0.16148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61413     8.47822     8.79848     0.93019     0.89191    -0.24103
  in kB       3.01883     2.66216     2.76272     0.29208     0.28006    -0.07568
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.63 kB
  Total+kin.     4.814       4.345       4.732       0.294       0.163      -0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12722772 eV

  energy  without entropy=     -460.88387226  energy(sigma->0) =     -461.00554999
 
 d Force =-0.4790837E-03[-0.160E-01, 0.150E-01]  d Energy =-0.4860204E-03 0.694E-05
 d Force =-0.1352258E-01[-0.471E-01, 0.201E-01]  d Ewald  =-0.1351846E-01-0.411E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.127228  see above
  kinetic energy EKIN   =         8.695353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.16 K)
  nose potential ES     =        -8.912880
  nose kinetic   EPS    =         0.006445
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338310 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6412
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        804.38        795.20

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    6.2603: real time    6.7286


--------------------------------------- Iteration   1929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1328
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5685: real time    1.5691
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7450: real time    1.7978

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2179681E-02  (-0.9104679E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617158 magnetization 

  free energy =  -0.461129407223E+03  energy without entropy=  -0.460885500393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1238
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0602: real time    1.0606
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2792

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1466675E-04  (-0.1463964E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199

  free energy =  -0.461129421890E+03  energy without entropy=  -0.460885504475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9960: real time    0.9964
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1197: real time    1.1381

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1369231E-06  (-0.2313898E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617088 magnetization 

  free energy =  -0.461129422027E+03  energy without entropy=  -0.460885513180E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.64852  -628.64612  -627.91679    -0.38806    -0.55524    -0.88864
  Hartree     5.74033     4.71448     4.55131    -0.57825    -0.63727    -0.17997
  E(xc)    -439.51744  -439.61988  -439.56147    -0.02609     0.01179     0.02020
  Local      20.19678    22.84692    23.30285     1.12130     1.90452     0.99673
  n-local   377.46371   377.46371   377.46371     0.00000     0.00000     0.00000
  augment    17.15298    17.15298    17.15298     0.00000     0.00000     0.00000
  Kinetic   620.09843   622.45100   621.80124     0.87831     0.16033    -0.23451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.57477     8.45158     8.88233     1.00722     0.88412    -0.28618
  in kB       3.00647     2.65379     2.78905     0.31627     0.27761    -0.08986
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.64 kB
  Total+kin.     4.826       4.345       4.757       0.324       0.157      -0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12942203 eV

  energy  without entropy=     -460.88551318  energy(sigma->0) =     -461.00746760
 
 d Force = 0.2143073E-02[-0.136E-01, 0.179E-01]  d Energy = 0.2194307E-02-0.512E-04
 d Force =-0.7509844E-02[-0.415E-01, 0.265E-01]  d Ewald  =-0.7505505E-02-0.434E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.129422  see above
  kinetic energy EKIN   =         8.757944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.10 K)
  nose potential ES     =        -8.980185
  nose kinetic   EPS    =         0.012880
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338783 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5646
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        803.75        795.43

    ORTHCH:  cpu time    0.1028: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    6.0981: real time    6.4995


--------------------------------------- Iteration   1930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5519: real time    1.5522
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7285: real time    1.7702

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.4234061E-02  (-0.7427593E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616937 magnetization 

  free energy =  -0.461133655951E+03  energy without entropy=  -0.460889040871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0715: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2872

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7179236E-05  (-0.7151406E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7175
  0.7175

  free energy =  -0.461133663130E+03  energy without entropy=  -0.460889052953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8786: real time    0.8788
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0033: real time    1.0212

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.7001154E-07  (-0.1221836E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616884 magnetization 

  free energy =  -0.461133663200E+03  energy without entropy=  -0.460889049171E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.59395  -628.78985  -627.82487    -0.32128    -0.45685    -0.97381
  Hartree     5.77455     4.66647     4.57601    -0.56837    -0.59221    -0.23411
  E(xc)    -439.51055  -439.61514  -439.55711    -0.02841     0.01111     0.02287
  Local      20.09858    22.98337    23.25346     1.05536     1.76177     1.16054
  n-local   377.46619   377.46619   377.46619     0.00000     0.00000     0.00000
  augment    17.15285    17.15285    17.15285     0.00000     0.00000     0.00000
  Kinetic   620.04655   622.46817   621.79925     0.94382     0.14981    -0.30566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52272     8.42057     8.95428     1.08111     0.87363    -0.33018
  in kB       2.99013     2.64405     2.81164     0.33947     0.27432    -0.10368
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.66 kB
  Total+kin.     4.838       4.350       4.785       0.353       0.152      -0.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13366320 eV

  energy  without entropy=     -460.88904917  energy(sigma->0) =     -461.01135619
 
 d Force = 0.4229702E-02[-0.117E-01, 0.202E-01]  d Energy = 0.4241173E-02-0.115E-04
 d Force =-0.2758356E-02[-0.372E-01, 0.317E-01]  d Ewald  =-0.2754139E-02-0.422E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.133663  see above
  kinetic energy EKIN   =         8.843200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.75 K)
  nose potential ES     =        -9.069649
  nose kinetic   EPS    =         0.020752
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339359 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5833
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        804.30        795.23

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9730: real time    6.3785


--------------------------------------- Iteration   1931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1216
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5859: real time    1.5864
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7611: real time    1.8032

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5716652E-02  (-0.7498149E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616830 magnetization 

  free energy =  -0.461139379782E+03  energy without entropy=  -0.460893905006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7471104E-05  (-0.7445894E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7116
  0.7116

  free energy =  -0.461139387253E+03  energy without entropy=  -0.460893908347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1091
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9057: real time    0.9059
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0318: real time    1.0446

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6110213E-07  (-0.1356424E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616723 magnetization 

  free energy =  -0.461139387314E+03  energy without entropy=  -0.460893913152E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.54916  -628.92827  -627.73180    -0.25181    -0.35483    -1.05761
  Hartree     5.80500     4.62041     4.59994    -0.55502    -0.54535    -0.28833
  E(xc)    -439.50434  -439.60924  -439.55333    -0.03078     0.01037     0.02544
  Local      20.01003    23.11468    23.20501     0.97951     1.61145     1.32217
  n-local   377.47588   377.47588   377.47588     0.00000     0.00000     0.00000
  augment    17.15276    17.15276    17.15276     0.00000     0.00000     0.00000
  Kinetic   619.99644   622.48692   621.79359     1.00932     0.13851    -0.37406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.47512     8.40166     9.03056     1.15123     0.86016    -0.37239
  in kB       2.97518     2.63812     2.83559     0.36148     0.27009    -0.11693
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.68 kB
  Total+kin.     4.854       4.363       4.819       0.381       0.145      -0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13938731 eV

  energy  without entropy=     -460.89391315  energy(sigma->0) =     -461.01665023
 
 d Force = 0.5730233E-02[-0.105E-01, 0.219E-01]  d Energy = 0.5724114E-02 0.612E-05
 d Force = 0.5469657E-03[-0.345E-01, 0.356E-01]  d Ewald  = 0.5516711E-03-0.471E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.139387  see above
  kinetic energy EKIN   =         8.949196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.05 K)
  nose potential ES     =        -9.179168
  nose kinetic   EPS    =         0.029314
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340046 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5851
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        804.41        794.49

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0458: real time    6.4416


--------------------------------------- Iteration   1932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5274: real time    1.5276
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7028: real time    1.7431

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.6643612E-02  (-0.6591370E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0616738 magnetization 

  free energy =  -0.461146030865E+03  energy without entropy=  -0.460899521389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0381: real time    1.0390
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2283: real time    1.2462

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4830524E-05  (-0.4825021E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0616533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  0.8105

  free energy =  -0.461146035696E+03  energy without entropy=  -0.460899533389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1272
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8732: real time    0.8736
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0062: real time    1.0298

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2207753E-07  (-0.8036294E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0616533 magnetization 

  free energy =  -0.461146035718E+03  energy without entropy=  -0.460899529015E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.51482  -629.05944  -627.63724    -0.18027    -0.25028    -1.13972
  Hartree     5.83361     4.57868     4.62072    -0.53826    -0.49707    -0.34220
  E(xc)    -439.49904  -439.60277  -439.55055    -0.03320     0.00958     0.02791
  Local      19.92934    23.23696    23.15921     0.89443     1.45483     1.48086
  n-local   377.47748   377.47748   377.47748     0.00000     0.00000     0.00000
  augment    17.15265    17.15265    17.15265     0.00000     0.00000     0.00000
  Kinetic   619.94950   622.50691   621.78467     1.07430     0.12644    -0.43933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41722     8.37898     9.09544     1.21699     0.84349    -0.41248
  in kB       2.95700     2.63100     2.85597     0.38214     0.26485    -0.12952
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.70 kB
  Total+kin.     4.869       4.380       4.855       0.409       0.138      -0.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14603572 eV

  energy  without entropy=     -460.89952902  energy(sigma->0) =     -461.02278237
 
 d Force = 0.6635608E-02[-0.980E-02, 0.231E-01]  d Energy = 0.6648404E-02-0.128E-04
 d Force = 0.2267198E-02[-0.334E-01, 0.380E-01]  d Ewald  = 0.2271774E-02-0.458E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.146036  see above
  kinetic energy EKIN   =         9.073565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.91 K)
  nose potential ES     =        -9.306126
  nose kinetic   EPS    =         0.037736
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340861 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5754
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.32        794.22

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9335: real time    6.3113


--------------------------------------- Iteration   1933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5058: real time    1.5062
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6825: real time    1.7259

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.6915510E-02  (-0.6149734E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0616502 magnetization 

  free energy =  -0.461152951205E+03  energy without entropy=  -0.460905243324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.2829

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5031770E-05  (-0.4990279E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0616289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262

  free energy =  -0.461152956237E+03  energy without entropy=  -0.460905241580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1141
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8508: real time    0.8512
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9799: real time    0.9943

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1802164E-08  (-0.9670711E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0616289 magnetization 

  free energy =  -0.461152956239E+03  energy without entropy=  -0.460905247172E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.49154  -629.18136  -627.54090    -0.10737    -0.14434    -1.21981
  Hartree     5.85838     4.54044     4.64109    -0.51836    -0.44766    -0.39548
  E(xc)    -439.49492  -439.59608  -439.54897    -0.03565     0.00875     0.03024
  Local      19.85885    23.34965    23.11244     0.80122     1.29308     1.63590
  n-local   377.47395   377.47395   377.47395     0.00000     0.00000     0.00000
  augment    17.15250    17.15250    17.15250     0.00000     0.00000     0.00000
  Kinetic   619.90684   622.52789   621.77339     1.13796     0.11360    -0.50076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35257     8.35549     9.15201     1.27780     0.82343    -0.44991
  in kB       2.93670     2.62362     2.87373     0.40123     0.25856    -0.14127
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.73 kB
  Total+kin.     4.884       4.400       4.893       0.436       0.130      -0.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15295624 eV

  energy  without entropy=     -460.90524717  energy(sigma->0) =     -461.02910171
 
 d Force = 0.6901548E-02[-0.984E-02, 0.236E-01]  d Energy = 0.6920521E-02-0.190E-04
 d Force = 0.2282915E-02[-0.341E-01, 0.387E-01]  d Ewald  = 0.2286831E-02-0.392E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.152956  see above
  kinetic energy EKIN   =         9.213446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.26 K)
  nose potential ES     =        -9.447453
  nose kinetic   EPS    =         0.045192
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341771 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5751
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        802.58        793.98

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.9114: real time    6.2956


--------------------------------------- Iteration   1934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4414: real time    1.4416
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6181: real time    1.6600

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.6426373E-02  (-0.6226447E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616294 magnetization 

  free energy =  -0.461159382611E+03  energy without entropy=  -0.460910295316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4029817E-05  (-0.4016832E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  0.7705

  free energy =  -0.461159386640E+03  energy without entropy=  -0.460910299131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8407: real time    0.8409
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9675: real time    0.9838

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3314653E-07  (-0.7493278E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616085 magnetization 

  free energy =  -0.461159386674E+03  energy without entropy=  -0.460910298179E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2175: real time    0.2176
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.47983  -629.29198  -627.44252    -0.03389    -0.03818    -1.29756
  Hartree     5.88102     4.50818     4.65890    -0.49543    -0.39759    -0.44786
  E(xc)    -439.49229  -439.58928  -439.54848    -0.03806     0.00791     0.03242
  Local      19.79700    23.44859    23.06617     0.70079     1.12772     1.78654
  n-local   377.47937   377.47937   377.47937     0.00000     0.00000     0.00000
  augment    17.15237    17.15237    17.15237     0.00000     0.00000     0.00000
  Kinetic   619.86973   622.54989   621.76026     1.19964     0.10002    -0.55783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.29588     8.34565     9.21459     1.33304     0.79989    -0.48430
  in kB       2.91890     2.62053     2.89338     0.41857     0.25116    -0.15207
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.76 kB
  Total+kin.     4.903       4.428       4.936       0.461       0.121      -0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15938667 eV

  energy  without entropy=     -460.91029818  energy(sigma->0) =     -461.03484243
 
 d Force = 0.6445296E-02[-0.106E-01, 0.235E-01]  d Energy = 0.6430435E-02 0.149E-04
 d Force = 0.5282498E-03[-0.366E-01, 0.377E-01]  d Ewald  = 0.5316781E-03-0.343E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.159387  see above
  kinetic energy EKIN   =         9.365430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.98 K)
  nose potential ES     =        -9.599695
  nose kinetic   EPS    =         0.050941
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342711 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5712
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        803.63        794.65

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    5.8328: real time    6.2072


--------------------------------------- Iteration   1935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1392
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4935: real time    1.4937
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6701: real time    1.7293

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.5290710E-02  (-0.6317589E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616140 magnetization 

  free energy =  -0.461164677350E+03  energy without entropy=  -0.460914043900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0668: real time    1.0672
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0611: real time    0.0617
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2561: real time    1.2748

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4319267E-05  (-0.4290473E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0615907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6779
  0.6779

  free energy =  -0.461164681669E+03  energy without entropy=  -0.460914040480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1095
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8837: real time    0.8841
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0104: real time    1.0232

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1961826E-07  (-0.8940172E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0615907 magnetization 

  free energy =  -0.461164681689E+03  energy without entropy=  -0.460914045991E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.48012  -629.38925  -627.34193     0.03931     0.06702    -1.37264
  Hartree     5.89984     4.48107     4.67699    -0.46987    -0.34723    -0.49903
  E(xc)    -439.49140  -439.58235  -439.54868    -0.04035     0.00708     0.03445
  Local      19.74576    23.53300    23.01677     0.59450     0.96012     1.93205
  n-local   377.49274   377.49274   377.49274     0.00000     0.00000     0.00000
  augment    17.15225    17.15225    17.15225     0.00000     0.00000     0.00000
  Kinetic   619.83929   622.57314   621.74600     1.25848     0.08584    -0.61000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24687     8.34911     9.28265     1.38206     0.77284    -0.51516
  in kB       2.90351     2.62162     2.91475     0.43397     0.24267    -0.16176
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.79 kB
  Total+kin.     4.924       4.464       4.985       0.484       0.112      -0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16468169 eV

  energy  without entropy=     -460.91404599  energy(sigma->0) =     -461.03936384
 
 d Force = 0.5274048E-02[-0.121E-01, 0.227E-01]  d Energy = 0.5295016E-02-0.210E-04
 d Force =-0.3020035E-02[-0.409E-01, 0.349E-01]  d Ewald  =-0.3017630E-02-0.241E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.164682  see above
  kinetic energy EKIN   =         9.525657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.96 K)
  nose potential ES     =        -9.759103
  nose kinetic   EPS    =         0.054400
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343727 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.6119
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        804.02        794.88

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.9306: real time    6.3698


--------------------------------------- Iteration   1936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1256
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5744: real time    1.5747
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7508: real time    1.7957

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3334528E-02  (-0.6779062E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0616109 magnetization 

  free energy =  -0.461168016197E+03  energy without entropy=  -0.460915669843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1062: real time    0.1241
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0581: real time    1.0586
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2788

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7555952E-05  (-0.7526240E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795

  free energy =  -0.461168023753E+03  energy without entropy=  -0.460915679335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1217
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9628: real time    0.9633
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0953: real time    1.1142

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7147992E-07  (-0.1348232E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615889 magnetization 

  free energy =  -0.461168023825E+03  energy without entropy=  -0.460915678110E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.49276  -629.47114  -627.23908     0.11131     0.17006    -1.44470
  Hartree     5.91652     4.46162     4.69285    -0.44188    -0.29715    -0.54871
  E(xc)    -439.49230  -439.57555  -439.54902    -0.04246     0.00626     0.03636
  Local      19.70347    23.59871    22.96619     0.48360     0.79193     2.07177
  n-local   377.49939   377.49939   377.49939     0.00000     0.00000     0.00000
  augment    17.15227    17.15227    17.15227     0.00000     0.00000     0.00000
  Kinetic   619.81697   622.59756   621.73100     1.31362     0.07129    -0.65685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19207     8.35137     9.34210     1.42419     0.74240    -0.54213
  in kB       2.88630     2.62233     2.93342     0.44720     0.23311    -0.17023
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.83 kB
  Total+kin.     4.943       4.501       5.034       0.505       0.103      -0.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16802382 eV

  energy  without entropy=     -460.91567811  energy(sigma->0) =     -461.04185097
 
 d Force = 0.3332026E-02[-0.145E-01, 0.211E-01]  d Energy = 0.3342136E-02-0.101E-04
 d Force =-0.8325776E-02[-0.470E-01, 0.303E-01]  d Ewald  =-0.8324268E-02-0.151E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.168024  see above
  kinetic energy EKIN   =         9.689786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.06 K)
  nose potential ES     =        -9.921721
  nose kinetic   EPS    =         0.055216
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344743 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3757: real time    0.6173
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6405.23 KBytes
  max/ min on nodes  :        803.91        795.04

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0977: real time    6.5222


--------------------------------------- Iteration   1937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5636: real time    1.5639
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0616
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7401: real time    1.7818

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7410903E-03  (-0.6868986E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0616287 magnetization 

  free energy =  -0.461168764843E+03  energy without entropy=  -0.460914566227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1092: real time    0.1262
    SETDIJ:  cpu time    0.0261: real time    0.0276
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2829

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5789396E-05  (-0.5769630E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0616076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.7041

  free energy =  -0.461168770633E+03  energy without entropy=  -0.460914569229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1227
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8711: real time    0.8713
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0047: real time    1.0204

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4781259E-07  (-0.9634814E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0616076 magnetization 

  free energy =  -0.461168770681E+03  energy without entropy=  -0.460914572843E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.51796  -629.53571  -627.13402     0.18113     0.26976    -1.51340
  Hartree     5.92948     4.44867     4.70943    -0.41171    -0.24774    -0.59654
  E(xc)    -439.49474  -439.56952  -439.54901    -0.04434     0.00549     0.03806
  Local      19.67178    23.64551    22.91084     0.36958     0.62467     2.20486
  n-local   377.51004   377.51004   377.51004     0.00000     0.00000     0.00000
  augment    17.15247    17.15247    17.15247     0.00000     0.00000     0.00000
  Kinetic   619.80426   622.62330   621.71566     1.36406     0.05653    -0.69791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14383     8.36327     9.40392     1.45873     0.70870    -0.56493
  in kB       2.87116     2.62606     2.95283     0.45804     0.22253    -0.17739
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.86 kB
  Total+kin.     4.963       4.542       5.085       0.524       0.093      -0.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16877068 eV

  energy  without entropy=     -460.91457284  energy(sigma->0) =     -461.04167176
 
 d Force = 0.7471695E-03[-0.172E-01, 0.187E-01]  d Energy = 0.7468560E-03 0.313E-06
 d Force =-0.1529585E-01[-0.547E-01, 0.241E-01]  d Ewald  =-0.1529545E-01-0.402E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1941


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.168771  see above
  kinetic energy EKIN   =         9.853239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.13 K)
  nose potential ES     =       -10.083500
  nose kinetic   EPS    =         0.053300
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345732 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.7093
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.71        795.47

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0053: real time    6.5355


--------------------------------------- Iteration   1938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4585: real time    1.4589
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6350: real time    1.6770

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.2313069E-02  (-0.7293960E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0616661 magnetization 

  free energy =  -0.461166457564E+03  energy without entropy=  -0.460910288399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2209: real time    0.3102
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0707: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3855: real time    1.4761

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4672269E-05  (-0.4662191E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0616362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074

  free energy =  -0.461166462236E+03  energy without entropy=  -0.460910294276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3461: real time    0.8446
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8439: real time    0.8443
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.2187: real time    1.7188

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2368370E-07  (-0.9402462E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0616362 magnetization 

  free energy =  -0.461166462260E+03  energy without entropy=  -0.460910293451E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3335: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.55583  -629.58114  -627.02695     0.24777     0.36492    -1.57836
  Hartree     5.94033     4.44476     4.72425    -0.37968    -0.19949    -0.64216
  E(xc)    -439.49835  -439.56525  -439.54849    -0.04598     0.00476     0.03948
  Local      19.64887    23.66939    22.85299     0.25395     0.45997     2.33047
  n-local   377.52160   377.52160   377.52160     0.00000     0.00000     0.00000
  augment    17.15273    17.15273    17.15273     0.00000     0.00000     0.00000
  Kinetic   619.80252   622.65003   621.69986     1.40886     0.04194    -0.73288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10037     8.38062     9.46449     1.48492     0.67210    -0.58345
  in kB       2.85751     2.63151     2.97185     0.46626     0.21104    -0.18320
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.90 kB
  Total+kin.     4.981       4.585       5.136       0.540       0.083      -0.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16646226 eV

  energy  without entropy=     -460.91029345  energy(sigma->0) =     -461.03837786
 
 d Force =-0.2318244E-02[-0.206E-01, 0.159E-01]  d Energy =-0.2308421E-02-0.982E-05
 d Force =-0.2376479E-01[-0.638E-01, 0.163E-01]  d Ewald  =-0.2376558E-01 0.793E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.166462  see above
  kinetic energy EKIN   =        10.011341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.05 K)
  nose potential ES     =       -10.240408
  nose kinetic   EPS    =         0.048844
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346685 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.7344
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        803.87        795.90

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    7.1498: real time    8.4588


--------------------------------------- Iteration   1939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5749: real time    1.5751
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0602: real time    0.0615
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7510: real time    1.7911

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.5907568E-02  (-0.8490376E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616966 magnetization 

  free energy =  -0.461160554668E+03  energy without entropy=  -0.460902331029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2912: real time    0.5456
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0471: real time    1.0475
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4323: real time    1.6876

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8115323E-05  (-0.8071734E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.461160562783E+03  energy without entropy=  -0.460902337631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2921: real time    0.6637
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9186: real time    0.9189
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.6116

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5170523E-07  (-0.1457842E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616799 magnetization 

  free energy =  -0.461160562835E+03  energy without entropy=  -0.460902339581E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.60632  -629.60586  -626.91824     0.31021     0.45438    -1.63923
  Hartree     5.94766     4.44907     4.74010    -0.34630    -0.15285    -0.68518
  E(xc)    -439.50273  -439.56362  -439.54772    -0.04740     0.00403     0.04055
  Local      19.63612    23.66995    22.78968     0.13864     0.29956     2.44770
  n-local   377.53742   377.53742   377.53742     0.00000     0.00000     0.00000
  augment    17.15310    17.15310    17.15310     0.00000     0.00000     0.00000
  Kinetic   619.81299   622.67799   621.68372     1.44681     0.02774    -0.76152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06674     8.40656     9.52656     1.50197     0.63285    -0.59768
  in kB       2.84695     2.63966     2.99134     0.47162     0.19872    -0.18767
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.94 kB
  Total+kin.     4.999       4.630       5.187       0.553       0.072      -0.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16056283 eV

  energy  without entropy=     -460.90233958  energy(sigma->0) =     -461.03145121
 
 d Force =-0.5914044E-02[-0.245E-01, 0.126E-01]  d Energy =-0.5899425E-02-0.146E-04
 d Force =-0.3351045E-01[-0.741E-01, 0.712E-02]  d Ewald  =-0.3351280E-01 0.235E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.160563  see above
  kinetic energy EKIN   =        10.159234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.64 K)
  nose potential ES     =       -10.388543
  nose kinetic   EPS    =         0.042301
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347571 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.6195
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        804.26        795.43

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.5303: real time    7.5714


--------------------------------------- Iteration   1940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5812: real time    1.5816
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0612
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7579: real time    1.7953

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.9916349E-02  (-0.9523848E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0617602 magnetization 

  free energy =  -0.461150646434E+03  energy without entropy=  -0.460890320941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5014: real time    1.0085
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0600: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6548: real time    2.1646

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9538554E-05  (-0.9530777E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0617466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881

  free energy =  -0.461150655972E+03  energy without entropy=  -0.460890334052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1125: real time    0.2908
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9610: real time    0.9612
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1019: real time    1.2808

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1074409E-06  (-0.1671669E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0617466 magnetization 

  free energy =  -0.461150656080E+03  energy without entropy=  -0.460890332400E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.66925  -629.60852  -626.80839     0.36743     0.53703    -1.69564
  Hartree     5.95262     4.46341     4.75452    -0.31187    -0.10829    -0.72513
  E(xc)    -439.50777  -439.56497  -439.54741    -0.04862     0.00324     0.04130
  Local      19.63207    23.64426    22.72370     0.02535     0.14511     2.55551
  n-local   377.55802   377.55802   377.55802     0.00000     0.00000     0.00000
  augment    17.15364    17.15364    17.15364     0.00000     0.00000     0.00000
  Kinetic   619.83718   622.70684   621.66675     1.47681     0.01425    -0.78370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04502     8.44119     9.58935     1.50910     0.59133    -0.60766
  in kB       2.84013     2.65053     3.01105     0.47386     0.18568    -0.19080
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.98 kB
  Total+kin.     5.015       4.677       5.237       0.562       0.062      -0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15065608 eV

  energy  without entropy=     -460.89033240  energy(sigma->0) =     -461.02049424
 
 d Force =-0.9935934E-02[-0.287E-01, 0.884E-02]  d Energy =-0.9906755E-02-0.292E-04
 d Force =-0.4424808E-01[-0.854E-01,-0.311E-02]  d Ewald  =-0.4425208E-01 0.400E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.150656  see above
  kinetic energy EKIN   =        10.292204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.77 K)
  nose potential ES     =       -10.524257
  nose kinetic   EPS    =         0.034340
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348370 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.6063
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        804.14        795.70

    ORTHCH:  cpu time    0.1031: real time    0.1032
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    7.0329: real time    8.5759


--------------------------------------- Iteration   1941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1225
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5678: real time    1.5681
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7448: real time    1.7865

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1421200E-01  (-0.1016640E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618580 magnetization 

  free energy =  -0.461136443976E+03  energy without entropy=  -0.460874023530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1220
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0830: real time    1.0835
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2807: real time    1.3008

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7892971E-05  (-0.7853293E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5998
  0.5998

  free energy =  -0.461136451869E+03  energy without entropy=  -0.460874030319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1914: real time    0.2246
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0408: real time    1.0412
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2946

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5560787E-07  (-0.1494113E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618475 magnetization 

  free energy =  -0.461136451925E+03  energy without entropy=  -0.460874031588E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.74429  -629.58811  -626.69811     0.41845     0.61183    -1.74723
  Hartree     5.95417     4.48657     4.76997    -0.27678    -0.06619    -0.76164
  E(xc)    -439.51368  -439.56886  -439.54852    -0.04964     0.00237     0.04182
  Local      19.63776    23.59249    22.65307    -0.08414    -0.00177     2.65293
  n-local   377.57916   377.57916   377.57916     0.00000     0.00000     0.00000
  augment    17.15446    17.15446    17.15446     0.00000     0.00000     0.00000
  Kinetic   619.87621   622.73679   621.64858     1.49775     0.00160    -0.79941
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.03230     8.48101     9.64711     1.50565     0.54785    -0.61352
  in kB       2.83614     2.66303     3.02919     0.47277     0.17202    -0.19265
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.01 kB
  Total+kin.     5.029       4.722       5.283       0.567       0.051      -0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13645192 eV

  energy  without entropy=     -460.87403159  energy(sigma->0) =     -461.00524176
 
 d Force =-0.1421744E-01[-0.332E-01, 0.474E-02]  d Energy =-0.1420416E-01-0.133E-04
 d Force =-0.5563035E-01[-0.971E-01,-0.141E-01]  d Ewald  =-0.5563547E-01 0.512E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.136452  see above
  kinetic energy EKIN   =        10.405927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.31 K)
  nose potential ES     =       -10.644271
  nose kinetic   EPS    =         0.025772
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349025 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.6115
    FEWALD:  cpu time    0.0238: real time    0.0246

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        804.34        795.59

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    6.2853: real time    6.7402


--------------------------------------- Iteration   1942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1208
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5826: real time    1.5829
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7600: real time    1.7993

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1854124E-01  (-0.1178799E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619951 magnetization 

  free energy =  -0.461117910634E+03  energy without entropy=  -0.460853452657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0607: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9247161E-05  (-0.9251825E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6430
  0.6430

  free energy =  -0.461117919881E+03  energy without entropy=  -0.460853461731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1096
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9502: real time    0.9505
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0627: real time    1.0896

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9215046E-07  (-0.1694153E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619788 magnetization 

  free energy =  -0.461117919973E+03  energy without entropy=  -0.460853461111E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2940: real time    0.2959
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.83097  -629.54398  -626.58829     0.46234     0.67781    -1.79365
  Hartree     5.95333     4.52048     4.78408    -0.24158    -0.02711    -0.79431
  E(xc)    -439.52092  -439.57429  -439.55201    -0.05040     0.00150     0.04220
  Local      19.65198    23.51170    22.58105    -0.18800    -0.13945     2.73897
  n-local   377.60688   377.60688   377.60688     0.00000     0.00000     0.00000
  augment    17.15551    17.15551    17.15551     0.00000     0.00000     0.00000
  Kinetic   619.93078   622.76758   621.62847     1.50878    -0.00980    -0.80875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.03509     8.53239     9.70420     1.49114     0.50296    -0.61554
  in kB       2.83701     2.67917     3.04711     0.46822     0.15793    -0.19328
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.04 kB
  Total+kin.     5.042       4.767       5.325       0.567       0.041      -0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11791997 eV

  energy  without entropy=     -460.85346111  energy(sigma->0) =     -460.98569054
 
 d Force =-0.1853508E-01[-0.376E-01, 0.480E-03]  d Energy =-0.1853195E-01-0.312E-05
 d Force =-0.6726409E-01[-0.109E+00,-0.255E-01]  d Ewald  =-0.6727049E-01 0.639E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2300


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.117920  see above
  kinetic energy EKIN   =        10.496727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.13 K)
  nose potential ES     =       -10.745780
  nose kinetic   EPS    =         0.017450
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349523 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6420
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        804.65        795.82

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0620: real time    6.5536


--------------------------------------- Iteration   1943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1250
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5687: real time    1.5690
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7459: real time    1.7910

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2274552E-01  (-0.1302135E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621499 magnetization 

  free energy =  -0.461095174358E+03  energy without entropy=  -0.460828796618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0370
     EDDAV:  cpu time    1.0588: real time    1.0599
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2780

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9245392E-05  (-0.9220715E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5788
  0.5788

  free energy =  -0.461095183603E+03  energy without entropy=  -0.460828801992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1123
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9731: real time    0.9735
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0976: real time    1.1154

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8663847E-07  (-0.1683398E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621389 magnetization 

  free energy =  -0.461095183690E+03  energy without entropy=  -0.460828803634E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.92864  -629.47590  -626.47997     0.49824     0.73414    -1.83457
  Hartree     5.94932     4.56373     4.79898    -0.20661     0.00867    -0.82282
  E(xc)    -439.52987  -439.58028  -439.55840    -0.05083     0.00072     0.04253
  Local      19.67552    23.40282    22.50639    -0.28465    -0.26649     2.81271
  n-local   377.63864   377.63864   377.63864     0.00000     0.00000     0.00000
  augment    17.15676    17.15676    17.15676     0.00000     0.00000     0.00000
  Kinetic   620.00116   622.79932   621.60578     1.50913    -0.01997    -0.81203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05141     8.59360     9.75669     1.46528     0.45707    -0.61418
  in kB       2.84214     2.69839     3.06359     0.46010     0.14352    -0.19285
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.07 kB
  Total+kin.     5.051       4.811       5.361       0.563       0.031      -0.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09518369 eV

  energy  without entropy=     -460.82880363  energy(sigma->0) =     -460.96199366
 
 d Force =-0.2273986E-01[-0.418E-01,-0.364E-02]  d Energy =-0.2273628E-01-0.358E-05
 d Force =-0.7872904E-01[-0.121E+00,-0.368E-01]  d Ewald  =-0.7873665E-01 0.761E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2182


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.095184  see above
  kinetic energy EKIN   =        10.561696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.15 K)
  nose potential ES     =       -10.826545
  nose kinetic   EPS    =         0.010176
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349858 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.6098
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        805.12        796.17

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    6.0936: real time    6.5411


--------------------------------------- Iteration   1944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1231
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5848: real time    1.5850
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0607: real time    0.0635
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7620: real time    1.8076

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2662993E-01  (-0.1352090E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0623314 magnetization 

  free energy =  -0.461068553672E+03  energy without entropy=  -0.460800427707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2656: real time    1.2878

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1022302E-04  (-0.1020018E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0623258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.6384

  free energy =  -0.461068563895E+03  energy without entropy=  -0.460800437842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0221: real time    1.0223
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1352: real time    1.1710

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.7023345E-07  (-0.1974728E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0623258 magnetization 

  free energy =  -0.461068563965E+03  energy without entropy=  -0.460800436948E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0636
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.03650  -629.38406  -626.37435     0.52541     0.78008    -1.86966
  Hartree     5.94304     4.61759     4.81234    -0.17241     0.04073    -0.84680
  E(xc)    -439.54057  -439.58643  -439.56764    -0.05085     0.00010     0.04279
  Local      19.70719    23.26444    22.43266    -0.37251    -0.38154     2.87317
  n-local   377.67562   377.67562   377.67562     0.00000     0.00000     0.00000
  augment    17.15823    17.15823    17.15823     0.00000     0.00000     0.00000
  Kinetic   620.08761   622.83131   621.57988     1.49833    -0.02853    -0.80967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08312     8.66520     9.80523     1.42797     0.41084    -0.61017
  in kB       2.85209     2.72087     3.07884     0.44838     0.12900    -0.19159
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.10 kB
  Total+kin.     5.059       4.854       5.391       0.555       0.021      -0.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06856396 eV

  energy  without entropy=     -460.80043695  energy(sigma->0) =     -460.93450046
 
 d Force =-0.2662236E-01[-0.456E-01,-0.762E-02]  d Energy =-0.2661972E-01-0.264E-05
 d Force =-0.8959075E-01[-0.131E+00,-0.477E-01]  d Ewald  =-0.8959915E-01 0.840E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2239


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.068564  see above
  kinetic energy EKIN   =        10.598911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.30 K)
  nose potential ES     =       -10.884964
  nose kinetic   EPS    =         0.004600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350017 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.6068
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        805.31        796.76

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.1552: real time    6.6255


--------------------------------------- Iteration   1945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1257
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5916: real time    1.5918
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7690: real time    1.8141

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3002222E-01  (-0.1464207E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0625360 magnetization 

  free energy =  -0.461038541678E+03  energy without entropy=  -0.460768899669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0605: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1313525E-04  (-0.1312808E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0625372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.461038554813E+03  energy without entropy=  -0.460768910231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1148
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0303: real time    1.0305
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1428: real time    1.1749

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1377034E-06  (-0.2270001E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0625372 magnetization 

  free energy =  -0.461038554951E+03  energy without entropy=  -0.460768911835E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0714: real time    0.0714
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.15362  -629.26911  -626.27274     0.54323     0.81509    -1.89863
  Hartree     5.93369     4.68038     4.82586    -0.13922     0.06891    -0.86595
  E(xc)    -439.55266  -439.59314  -439.57903    -0.05040    -0.00041     0.04292
  Local      19.74753    23.09875    22.35928    -0.45036    -0.48342     2.91958
  n-local   377.72046   377.72046   377.72046     0.00000     0.00000     0.00000
  augment    17.15990    17.15990    17.15990     0.00000     0.00000     0.00000
  Kinetic   620.18992   622.86322   621.54998     1.47606    -0.03566    -0.80240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.13374     8.74898     9.85222     1.37931     0.36451    -0.60450
  in kB       2.86799     2.74718     3.09359     0.43310     0.11446    -0.18981
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.12 kB
  Total+kin.     5.065       4.895       5.415       0.541       0.012      -0.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03855495 eV

  energy  without entropy=     -460.76891183  energy(sigma->0) =     -460.90373339
 
 d Force =-0.3002849E-01[-0.490E-01,-0.110E-01]  d Energy =-0.3000901E-01-0.195E-04
 d Force =-0.9942635E-01[-0.141E+00,-0.578E-01]  d Ewald  =-0.9943527E-01 0.892E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2198


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.038555  see above
  kinetic energy EKIN   =        10.607504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.57 K)
  nose potential ES     =       -10.920119
  nose kinetic   EPS    =         0.001152
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350017 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.6271
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6405.08 KBytes
  max/ min on nodes  :        805.90        796.45

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.1609: real time    6.6315


--------------------------------------- Iteration   1946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5910: real time    1.5912
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7668: real time    1.8119

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3280551E-01  (-0.1506500E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0627685 magnetization 

  free energy =  -0.461005749308E+03  energy without entropy=  -0.460734868818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1154
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0602: real time    1.0605
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1238534E-04  (-0.1238050E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0627737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  0.6664

  free energy =  -0.461005761694E+03  energy without entropy=  -0.460734881029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0392: real time    1.0396
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1643: real time    1.1822

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1082876E-06  (-0.2187367E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0627737 magnetization 

  free energy =  -0.461005761802E+03  energy without entropy=  -0.460734880326E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.27893  -629.13213  -626.17657     0.55121     0.83875    -1.92126
  Hartree     5.92229     4.75329     4.83687    -0.10763     0.09293    -0.87986
  E(xc)    -439.56551  -439.60132  -439.59131    -0.04944    -0.00088     0.04281
  Local      19.79507    22.90531    22.29050    -0.51690    -0.57126     2.95091
  n-local   377.76183   377.76183   377.76183     0.00000     0.00000     0.00000
  augment    17.16178    17.16178    17.16178     0.00000     0.00000     0.00000
  Kinetic   620.30741   622.89431   621.51572     1.44241    -0.04100    -0.79080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19244     8.83158     9.88732     1.31965     0.31856    -0.59820
  in kB       2.88642     2.77311     3.10462     0.41437     0.10003    -0.18784
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.14 kB
  Total+kin.     5.066       4.931       5.430       0.523       0.003      -0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00576180 eV

  energy  without entropy=     -460.73488033  energy(sigma->0) =     -460.87032106
 
 d Force =-0.3280271E-01[-0.516E-01,-0.140E-01]  d Energy =-0.3279315E-01-0.956E-05
 d Force =-0.1078286E+00[-0.149E+00,-0.665E-01]  d Ewald  =-0.1078380E+00 0.938E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2396


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.005762  see above
  kinetic energy EKIN   =        10.587727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.96 K)
  nose potential ES     =       -10.931798
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349833 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6834
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6406.45 KBytes
  max/ min on nodes  :        805.90        796.95

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.1714: real time    6.7173


--------------------------------------- Iteration   1947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1335
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5842: real time    1.5846
       DOS:  cpu time    0.0024: real time    0.0063
    CHARGE:  cpu time    0.0609: real time    0.0614
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7624: real time    1.8184

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3472231E-01  (-0.1505512E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0630212 magnetization 

  free energy =  -0.460971039382E+03  energy without entropy=  -0.460699238775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0612: real time    1.0614
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2432: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1132965E-04  (-0.1131362E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0630240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486

  free energy =  -0.460971050712E+03  energy without entropy=  -0.460699248804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9778: real time    0.9782
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1056: real time    1.1255

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.8272355E-07  (-0.2159073E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0630240 magnetization 

  free energy =  -0.460971050794E+03  energy without entropy=  -0.460699249970E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -624.41125  -628.97462  -626.08733     0.54901     0.85085    -1.93733
  Hartree     5.90792     4.83392     4.84764    -0.07795     0.11271    -0.88841
  E(xc)    -439.57856  -439.61181  -439.60306    -0.04798    -0.00136     0.04244
  Local      19.85048    22.68788    22.22526    -0.57123    -0.64416     2.96668
  n-local   377.80875   377.80875   377.80875     0.00000     0.00000     0.00000
  augment    17.16378    17.16378    17.16378     0.00000     0.00000     0.00000
  Kinetic   620.43882   622.92396   621.47658     1.39776    -0.04500    -0.77569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26845     8.92037     9.92012     1.24962     0.27303    -0.59230
  in kB       2.91029     2.80099     3.11491     0.39238     0.08573    -0.18598
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.16 kB
  Total+kin.     5.066       4.963       5.438       0.500      -0.006      -0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97105079 eV

  energy  without entropy=     -460.69924997  energy(sigma->0) =     -460.83515038
 
 d Force =-0.3474603E-01[-0.533E-01,-0.162E-01]  d Energy =-0.3471101E-01-0.350E-04
 d Force =-0.1144421E+00[-0.155E+00,-0.735E-01]  d Ewald  =-0.1144515E+00 0.939E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2300


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.971051  see above
  kinetic energy EKIN   =        10.540991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.50 K)
  nose potential ES     =       -10.920489
  nose kinetic   EPS    =         0.001038
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349511 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.6673
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6405.90 KBytes
  max/ min on nodes  :        806.25        797.11

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0982: real time    6.6326


--------------------------------------- Iteration   1948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1333
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5760: real time    1.5764
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7554: real time    1.8067

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3584908E-01  (-0.1674151E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632735 magnetization 

  free energy =  -0.460935201631E+03  energy without entropy=  -0.460662824449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1262: real time    1.1264
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0609: real time    0.0617
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3134: real time    1.3346

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2061760E-04  (-0.2062010E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  0.6487

  free energy =  -0.460935222249E+03  energy without entropy=  -0.460662847092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.1161: real time    1.1165
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2411: real time    1.2622

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.2486454E-06  (-0.3652481E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632901 magnetization 

  free energy =  -0.460935222497E+03  energy without entropy=  -0.460662845363E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.54928  -628.79843  -626.00651     0.53647     0.85132    -1.94669
  Hartree     5.89145     4.92336     4.85511    -0.05047     0.12809    -0.89143
  E(xc)    -439.59147  -439.62474  -439.61297    -0.04609    -0.00186     0.04184
  Local      19.91244    22.44679    22.16828    -0.61280    -0.70164     2.96633
  n-local   377.85248   377.85248   377.85248     0.00000     0.00000     0.00000
  augment    17.16595    17.16595    17.16595     0.00000     0.00000     0.00000
  Kinetic   620.58267   622.95133   621.43273     1.34278    -0.04753    -0.75777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35275     9.00524     9.94357     1.16989     0.22838    -0.58771
  in kB       2.93676     2.82764     3.12228     0.36735     0.07171    -0.18454
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.16 kB
  Total+kin.     5.063       4.989       5.439       0.472      -0.015      -0.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93522250 eV

  energy  without entropy=     -460.66284536  energy(sigma->0) =     -460.79903393
 
 d Force =-0.3581856E-01[-0.542E-01,-0.175E-01]  d Energy =-0.3582830E-01 0.974E-05
 d Force =-0.1189634E+00[-0.159E+00,-0.786E-01]  d Ewald  =-0.1189729E+00 0.956E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.2214


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.935222  see above
  kinetic energy EKIN   =        10.469653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.29 K)
  nose potential ES     =       -10.887344
  nose kinetic   EPS    =         0.003918
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348996 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3751: real time    0.6133
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6405.12 KBytes
  max/ min on nodes  :        805.51        796.48

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.2896: real time    6.7542


--------------------------------------- Iteration   1949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1261
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5599: real time    1.5601
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7366: real time    1.7831

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3583510E-01  (-0.1749524E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0635505 magnetization 

  free energy =  -0.460899387152E+03  energy without entropy=  -0.460626790051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0565: real time    1.0568
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2712

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1605357E-04  (-0.1607338E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0635609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  0.7883

  free energy =  -0.460899403205E+03  energy without entropy=  -0.460626807384E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0496: real time    1.0498
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1785: real time    1.1933

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1255216E-06  (-0.2511976E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0635609 magnetization 

  free energy =  -0.460899403331E+03  energy without entropy=  -0.460626807586E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.69167  -628.60576  -625.93564     0.51358     0.84033    -1.94924
  Hartree     5.87249     5.01823     4.86172    -0.02549     0.13902    -0.88875
  E(xc)    -439.60429  -439.63955  -439.62042    -0.04387    -0.00232     0.04110
  Local      19.98112    22.18720    22.11857    -0.64118    -0.74316     2.94943
  n-local   377.89451   377.89451   377.89451     0.00000     0.00000     0.00000
  augment    17.16814    17.16814    17.16814     0.00000     0.00000     0.00000
  Kinetic   620.73696   622.97582   621.38375     1.27870    -0.04897    -0.73803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44578     9.08711     9.95916     1.08175     0.18490    -0.58549
  in kB       2.96597     2.85335     3.12717     0.33967     0.05806    -0.18384
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.17 kB
  Total+kin.     5.057       5.010       5.431       0.441      -0.024      -0.395


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89940333 eV

  energy  without entropy=     -460.62680759  energy(sigma->0) =     -460.76310546
 
 d Force =-0.3584885E-01[-0.539E-01,-0.178E-01]  d Energy =-0.3581917E-01-0.297E-04
 d Force =-0.1211473E+00[-0.161E+00,-0.815E-01]  d Ewald  =-0.1211564E+00 0.912E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.899403  see above
  kinetic energy EKIN   =        10.377024
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.41 K)
  nose potential ES     =       -10.834124
  nose kinetic   EPS    =         0.008105
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348398 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6240
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6407.11 KBytes
  max/ min on nodes  :        805.59        797.34

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1461: real time    6.6118


--------------------------------------- Iteration   1950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1255
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5931: real time    1.5934
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7702: real time    1.8147

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3482742E-01  (-0.1605743E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0638169 magnetization 

  free energy =  -0.460864575781E+03  energy without entropy=  -0.460592114080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2713

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1261331E-04  (-0.1259818E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0638297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  0.6302

  free energy =  -0.460864588394E+03  energy without entropy=  -0.460592129576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0070: real time    1.0072
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1371: real time    1.1489

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.9450787E-07  (-0.2241471E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0638297 magnetization 

  free energy =  -0.460864588489E+03  energy without entropy=  -0.460592127642E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0698: real time    0.0698
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3333: real time    0.3336
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.83700  -628.39908  -625.87612     0.48051     0.81819    -1.94497
  Hartree     5.85159     5.12022     4.86356    -0.00308     0.14547    -0.88043
  E(xc)    -439.61726  -439.65531  -439.62559    -0.04136    -0.00270     0.04028
  Local      20.05559    21.90907    22.08192    -0.65650    -0.76875     2.91581
  n-local   377.94171   377.94171   377.94171     0.00000     0.00000     0.00000
  augment    17.17033    17.17033    17.17033     0.00000     0.00000     0.00000
  Kinetic   620.89923   622.99690   621.32981     1.20664    -0.04907    -0.71701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.55269     9.17235     9.97412     0.98621     0.14314    -0.58632
  in kB       2.99954     2.88011     3.13187     0.30967     0.04495    -0.18410
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.17 kB
  Total+kin.     5.052       5.027       5.420       0.406      -0.032      -0.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86458849 eV

  energy  without entropy=     -460.59212764  energy(sigma->0) =     -460.72835807
 
 d Force =-0.3482704E-01[-0.526E-01,-0.171E-01]  d Energy =-0.3481484E-01-0.122E-04
 d Force =-0.1208524E+00[-0.160E+00,-0.819E-01]  d Ewald  =-0.1208609E+00 0.851E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.864588  see above
  kinetic energy EKIN   =        10.267057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.99 K)
  nose potential ES     =       -10.763111
  nose kinetic   EPS    =         0.012960
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347682 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5782
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6407.50 KBytes
  max/ min on nodes  :        805.98        798.16

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1658: real time    6.5669


--------------------------------------- Iteration   1951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5369: real time    1.5372
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7137: real time    1.7554

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3277555E-01  (-0.1486212E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640799 magnetization 

  free energy =  -0.460831812841E+03  energy without entropy=  -0.460559825548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0474: real time    1.0477
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0609: real time    0.0614
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2360: real time    1.2548

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7850482E-05  (-0.7874228E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9076
  0.9076

  free energy =  -0.460831820692E+03  energy without entropy=  -0.460559832444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1156
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9297: real time    0.9300
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0457: real time    1.0755

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3021660E-07  (-0.1532418E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640927 magnetization 

  free energy =  -0.460831820722E+03  energy without entropy=  -0.460559832967E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2286
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.98385  -628.18105  -625.82931     0.43758     0.78540    -1.93390
  Hartree     5.82838     5.22569     4.86308     0.01642     0.14772    -0.86619
  E(xc)    -439.63063  -439.67115  -439.62942    -0.03857    -0.00294     0.03943
  Local      20.13608    21.61810    22.05741    -0.65869    -0.77870     2.86503
  n-local   377.98242   377.98242   377.98242     0.00000     0.00000     0.00000
  augment    17.17245    17.17245    17.17245     0.00000     0.00000     0.00000
  Kinetic   621.06652   623.01456   621.27082     1.12805    -0.04839    -0.69550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65988     9.24953     9.97595     0.88479     0.10309    -0.59112
  in kB       3.03320     2.90435     3.13244     0.27782     0.03237    -0.18561
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.16 kB
  Total+kin.     5.044       5.039       5.401       0.369      -0.041      -0.409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83182072 eV

  energy  without entropy=     -460.55983297  energy(sigma->0) =     -460.69582684
 
 d Force =-0.3280549E-01[-0.502E-01,-0.154E-01]  d Energy =-0.3276777E-01-0.377E-04
 d Force =-0.1179951E+00[-0.156E+00,-0.798E-01]  d Ewald  =-0.1180024E+00 0.733E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.831821  see above
  kinetic energy EKIN   =        10.144100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.17 K)
  nose potential ES     =       -10.677018
  nose kinetic   EPS    =         0.017819
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346920 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3737: real time    0.5574
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6405.12 KBytes
  max/ min on nodes  :        805.90        797.23

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9811: real time    6.3712


--------------------------------------- Iteration   1952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1236
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4552: real time    1.4555
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6320: real time    1.6745

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.2974254E-01  (-0.1321817E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0643284 magnetization 

  free energy =  -0.460802078155E+03  energy without entropy=  -0.460530877781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0575: real time    1.0578
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4593076E-05  (-0.4610444E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0643452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  0.7724

  free energy =  -0.460802082748E+03  energy without entropy=  -0.460530885092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8597: real time    0.8599
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9843: real time    1.0001

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4771664E-08  (-0.9322581E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0643452 magnetization 

  free energy =  -0.460802082753E+03  energy without entropy=  -0.460530884321E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0604
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3334: real time    0.3337
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2925: real time    0.2927
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.13077  -627.95444  -625.79641     0.38524     0.74261    -1.91615
  Hartree     5.80373     5.33610     4.85713     0.03295     0.14588    -0.84647
  E(xc)    -439.64437  -439.68646  -439.63320    -0.03551    -0.00309     0.03852
  Local      20.22122    21.31479    22.04988    -0.64838    -0.77348     2.79753
  n-local   378.01224   378.01224   378.01224     0.00000     0.00000     0.00000
  augment    17.17445    17.17445    17.17445     0.00000     0.00000     0.00000
  Kinetic   621.23666   623.02844   621.20705     1.04458    -0.04677    -0.67381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76167     9.31363     9.95965     0.77888     0.06515    -0.60039
  in kB       3.06516     2.92447     3.12732     0.24457     0.02046    -0.18852
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.15 kB
  Total+kin.     5.033       5.044       5.373       0.329      -0.049      -0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80208275 eV

  energy  without entropy=     -460.53088432  energy(sigma->0) =     -460.66648354
 
 d Force =-0.2972503E-01[-0.468E-01,-0.127E-01]  d Energy =-0.2973797E-01 0.129E-04
 d Force =-0.1125825E+00[-0.150E+00,-0.752E-01]  d Ewald  =-0.1125890E+00 0.644E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.802083  see above
  kinetic energy EKIN   =        10.012821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.09 K)
  nose potential ES     =       -10.578879
  nose kinetic   EPS    =         0.022078
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346062 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5952
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        805.51        797.07

    ORTHCH:  cpu time    0.1016: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8459: real time    6.2485


--------------------------------------- Iteration   1953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5276: real time    1.5278
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7040: real time    1.7482

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2569378E-01  (-0.1337685E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0645584 magnetization 

  free energy =  -0.460776388972E+03  energy without entropy=  -0.460506256829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1097: real time    0.1272
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0608: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2646: real time    1.2828

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4460902E-05  (-0.4439145E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0645714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  0.7157

  free energy =  -0.460776393433E+03  energy without entropy=  -0.460506263495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8840: real time    0.8844
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0086: real time    1.0257

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.4287949E-07  (-0.1021726E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0645714 magnetization 

  free energy =  -0.460776393390E+03  energy without entropy=  -0.460506262882E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.27632  -627.72211  -625.77851     0.32409     0.69062    -1.89190
  Hartree     5.77691     5.44723     4.84851     0.04631     0.14026    -0.82105
  E(xc)    -439.65813  -439.70091  -439.63804    -0.03225    -0.00314     0.03754
  Local      20.31143    21.00565    22.05777    -0.62608    -0.75369     2.71319
  n-local   378.03740   378.03740   378.03740     0.00000     0.00000     0.00000
  augment    17.17624    17.17624    17.17624     0.00000     0.00000     0.00000
  Kinetic   621.40621   623.03845   621.13852     0.95816    -0.04464    -0.65290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86226     9.37046     9.93039     0.67023     0.02942    -0.61512
  in kB       3.09674     2.94232     3.11814     0.21045     0.00924    -0.19315
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.14 kB
  Total+kin.     5.021       5.046       5.340       0.287      -0.058      -0.422


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77639339 eV

  energy  without entropy=     -460.50626288  energy(sigma->0) =     -460.64132814
 
 d Force =-0.2570350E-01[-0.425E-01,-0.890E-02]  d Energy =-0.2568936E-01-0.141E-04
 d Force =-0.1046870E+00[-0.141E+00,-0.681E-01]  d Ewald  =-0.1046922E+00 0.516E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.776393  see above
  kinetic energy EKIN   =         9.877851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.90 K)
  nose potential ES     =       -10.471931
  nose kinetic   EPS    =         0.025257
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345215 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6068
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        805.35        796.84

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9730: real time    6.3811


--------------------------------------- Iteration   1954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1266
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.3605: real time    1.3607
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5379: real time    1.5840

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.2086850E-01  (-0.1426910E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0647529 magnetization 

  free energy =  -0.460755524929E+03  energy without entropy=  -0.460486697409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1159: real time    1.1161
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3073: real time    1.3270

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.3455680E-05  (-0.3451218E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0647727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  0.7827

  free energy =  -0.460755528384E+03  energy without entropy=  -0.460486702581E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1146
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9289: real time    0.9291
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0546: real time    1.0728

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.9914856E-08  (-0.7496064E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0647727 magnetization 

  free energy =  -0.460755528374E+03  energy without entropy=  -0.460486702458E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.41911  -627.48690  -625.77646     0.25483     0.63033    -1.86142
  Hartree     5.74889     5.56061     4.83359     0.05669     0.13101    -0.79028
  E(xc)    -439.67136  -439.71417  -439.64441    -0.02889    -0.00313     0.03646
  Local      20.40519    20.69141    22.08589    -0.59289    -0.72007     2.61262
  n-local   378.05870   378.05870   378.05870     0.00000     0.00000     0.00000
  augment    17.17788    17.17788    17.17788     0.00000     0.00000     0.00000
  Kinetic   621.57311   623.04425   621.06568     0.87030    -0.04189    -0.63294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96182     9.42029     9.88937     0.56004    -0.00373    -0.63555
  in kB       3.12801     2.95797     3.10526     0.17585    -0.00117    -0.19956
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.12 kB
  Total+kin.     5.009       5.044       5.302       0.245      -0.066      -0.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75552837 eV

  energy  without entropy=     -460.48670246  energy(sigma->0) =     -460.62111542
 
 d Force =-0.2087806E-01[-0.374E-01,-0.435E-02]  d Energy =-0.2086502E-01-0.130E-04
 d Force =-0.9445970E-01[-0.130E+00,-0.586E-01]  d Ewald  =-0.9446378E-01 0.408E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.755528  see above
  kinetic energy EKIN   =         9.743610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.73 K)
  nose potential ES     =       -10.359503
  nose kinetic   EPS    =         0.027044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344378 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5925
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        806.05        796.37

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8920: real time    6.2918


--------------------------------------- Iteration   1955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1247
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5051: real time    1.5056
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6820: real time    1.7289

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1527404E-01  (-0.1335972E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0649322 magnetization 

  free energy =  -0.460740254341E+03  energy without entropy=  -0.460472921841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1090
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2620

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4439196E-05  (-0.4395326E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0649479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6017
  0.6017

  free energy =  -0.460740258780E+03  energy without entropy=  -0.460472930473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8544: real time    0.8548
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9786: real time    0.9965

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.3210016E-07  (-0.9849049E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0649479 magnetization 

  free energy =  -0.460740258748E+03  energy without entropy=  -0.460472928498E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.55780  -627.25160  -625.79096     0.17826     0.56275    -1.82502
  Hartree     5.71924     5.67281     4.81452     0.06407     0.11846    -0.75432
  E(xc)    -439.68349  -439.72576  -439.65197    -0.02551    -0.00302     0.03531
  Local      20.50255    20.37783    22.13276    -0.54985    -0.67362     2.49635
  n-local   378.07994   378.07994   378.07994     0.00000     0.00000     0.00000
  augment    17.17932    17.17932    17.17932     0.00000     0.00000     0.00000
  Kinetic   621.73437   623.04600   620.98901     0.78276    -0.03883    -0.61441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06264     9.46704     9.84114     0.44972    -0.03426    -0.66208
  in kB       3.15967     2.97265     3.09011     0.14121    -0.01076    -0.20789
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      5.10 kB
  Total+kin.     4.999       5.042       5.261       0.202      -0.074      -0.437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74025875 eV

  energy  without entropy=     -460.47292850  energy(sigma->0) =     -460.60659362
 
 d Force =-0.1527098E-01[-0.315E-01, 0.969E-03]  d Energy =-0.1526963E-01-0.136E-05
 d Force =-0.8210273E-01[-0.117E+00,-0.469E-01]  d Ewald  =-0.8210551E-01 0.278E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.740259  see above
  kinetic energy EKIN   =         9.614292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.71 K)
  nose potential ES     =       -10.244909
  nose kinetic   EPS    =         0.027313
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343562 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.6270
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        805.82        796.52

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.8944: real time    6.3317


--------------------------------------- Iteration   1956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1250
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5605: real time    1.5608
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7365: real time    1.7835

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.8966768E-02  (-0.1278091E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650730 magnetization 

  free energy =  -0.460731292011E+03  energy without entropy=  -0.460465600983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1178
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0693: real time    1.0698
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6653759E-05  (-0.6652612E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7292
  0.7292

  free energy =  -0.460731298665E+03  energy without entropy=  -0.460465608246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.8716: real time    0.8723
       DOS:  cpu time    0.0023: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.9947: real time    1.0331

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2690240E-07  (-0.1186465E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650888 magnetization 

  free energy =  -0.460731298692E+03  energy without entropy=  -0.460465609309E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.69114  -627.01887  -625.82248     0.09524     0.48894    -1.78312
  Hartree     5.68893     5.78449     4.78896     0.06853     0.10300    -0.71363
  E(xc)    -439.69413  -439.73498  -439.65979    -0.02220    -0.00284     0.03410
  Local      20.60201    20.06649    22.20132    -0.49809    -0.61558     2.36531
  n-local   378.08763   378.08763   378.08763     0.00000     0.00000     0.00000
  augment    17.18047    17.18047    17.18047     0.00000     0.00000     0.00000
  Kinetic   621.88783   623.04330   620.90926     0.69694    -0.03536    -0.59742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.15011     9.49704     9.77388     0.34043    -0.06184    -0.69476
  in kB       3.18713     2.98207     3.06899     0.10689    -0.01942    -0.21815
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.08 kB
  Total+kin.     4.989       5.035       5.216       0.159      -0.083      -0.445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73129869 eV

  energy  without entropy=     -460.46560931  energy(sigma->0) =     -460.59845400
 
 d Force =-0.8995470E-02[-0.250E-01, 0.702E-02]  d Energy =-0.8960056E-02-0.354E-04
 d Force =-0.6786072E-01[-0.102E+00,-0.333E-01]  d Ewald  =-0.6786222E-01 0.151E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2197


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.731299  see above
  kinetic energy EKIN   =         9.493678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.96 K)
  nose potential ES     =       -10.131338
  nose kinetic   EPS    =         0.026119
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342840 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5607
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        806.29        796.29

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9688: real time    6.3793


--------------------------------------- Iteration   1957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1509
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5217: real time    1.5220
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7000: real time    1.7689

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2093383E-02  (-0.1262342E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0651773 magnetization 

  free energy =  -0.460729205283E+03  energy without entropy=  -0.460465253647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1164
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0696: real time    1.0699
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5082153E-05  (-0.5064185E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0651909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.6268

  free energy =  -0.460729210365E+03  energy without entropy=  -0.460465263311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9068: real time    0.9074
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0365: real time    1.0581

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5858510E-08  (-0.9492402E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0651909 magnetization 

  free energy =  -0.460729210371E+03  energy without entropy=  -0.460465260813E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.81794  -626.79124  -625.87128     0.00671     0.41002    -1.73621
  Hartree     5.65760     5.89293     4.75860     0.07019     0.08489    -0.66814
  E(xc)    -439.70304  -439.74101  -439.66678    -0.01898    -0.00257     0.03288
  Local      20.70355    19.76231    22.29001    -0.43891    -0.54696     2.22001
  n-local   378.09244   378.09244   378.09244     0.00000     0.00000     0.00000
  augment    17.18129    17.18129    17.18129     0.00000     0.00000     0.00000
  Kinetic   622.03120   623.03618   620.82691     0.61433    -0.03172    -0.58234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23360     9.52141     9.69971     0.23333    -0.08635    -0.73379
  in kB       3.21335     2.98972     3.04570     0.07327    -0.02711    -0.23041
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.06 kB
  Total+kin.     4.980       5.028       5.170       0.117      -0.091      -0.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72921037 eV

  energy  without entropy=     -460.46526081  energy(sigma->0) =     -460.59723559
 
 d Force =-0.2116418E-02[-0.178E-01, 0.136E-01]  d Energy =-0.2088321E-02-0.281E-04
 d Force =-0.5202987E-01[-0.860E-01,-0.181E-01]  d Ewald  =-0.5203032E-01 0.457E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.729210  see above
  kinetic energy EKIN   =         9.385115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.59 K)
  nose potential ES     =       -10.021767
  nose kinetic   EPS    =         0.023676
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342186 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5681
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        806.41        795.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9896: real time    6.3949


--------------------------------------- Iteration   1958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1248
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4923: real time    1.4928
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0609: real time    0.0613
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6705: real time    1.7161

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.5205830E-02  (-0.1142669E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652378 magnetization 

  free energy =  -0.460734416195E+03  energy without entropy=  -0.460472261705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0683: real time    1.0685
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0615
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2544: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5087798E-05  (-0.5073043E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.460734421282E+03  energy without entropy=  -0.460472265734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8349: real time    0.8351
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9605: real time    0.9752

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2305842E-07  (-0.9751859E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652490 magnetization 

  free energy =  -0.460734421305E+03  energy without entropy=  -0.460472267545E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2940: real time    0.2943
    FORHAR:  cpu time    0.2261: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.93707  -626.57110  -625.93737    -0.08640     0.32714    -1.68482
  Hartree     5.62606     5.99844     4.72155     0.06919     0.06460    -0.61841
  E(xc)    -439.71013  -439.74318  -439.67205    -0.01591    -0.00224     0.03168
  Local      20.80570    19.46721    22.40083    -0.37358    -0.46921     2.06168
  n-local   378.08658   378.08658   378.08658     0.00000     0.00000     0.00000
  augment    17.18172    17.18172    17.18172     0.00000     0.00000     0.00000
  Kinetic   622.16283   623.02438   620.74252     0.53609    -0.02785    -0.56912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30419     9.53256     9.61229     0.12938    -0.10755    -0.77898
  in kB       3.23551     2.99322     3.01825     0.04063    -0.03377    -0.24460
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.04 kB
  Total+kin.     4.971       5.019       5.122       0.076      -0.099      -0.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73442131 eV

  energy  without entropy=     -460.47226754  energy(sigma->0) =     -460.60334443
 
 d Force = 0.5206320E-02[-0.104E-01, 0.208E-01]  d Energy = 0.5210935E-02-0.461E-05
 d Force =-0.3492085E-01[-0.684E-01,-0.143E-02]  d Ewald  =-0.3492018E-01-0.673E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.734421  see above
  kinetic energy EKIN   =         9.291383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.68 K)
  nose potential ES     =        -9.918875
  nose kinetic   EPS    =         0.020309
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341604 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3737: real time    0.5789
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        805.98        795.16

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9647: real time    6.3534


--------------------------------------- Iteration   1959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1214
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5532: real time    1.5536
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7298: real time    1.7711

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1272454E-01  (-0.1037634E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652523 magnetization 

  free energy =  -0.460747145819E+03  energy without entropy=  -0.460486803104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1120
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0694: real time    1.0698
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0614
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7561217E-05  (-0.7536442E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.460747153380E+03  energy without entropy=  -0.460486815460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9718: real time    0.9723
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0971: real time    1.1131

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5661877E-07  (-0.1380198E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652632 magnetization 

  free energy =  -0.460747153437E+03  energy without entropy=  -0.460486812851E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.04749  -626.36061  -626.02057    -0.18310     0.24144    -1.62958
  Hartree     5.59412     6.09897     4.67936     0.06567     0.04237    -0.56475
  E(xc)    -439.71538  -439.74123  -439.67519    -0.01302    -0.00181     0.03051
  Local      20.90802    19.18514    22.53200    -0.30340    -0.38347     1.89144
  n-local   378.06560   378.06560   378.06560     0.00000     0.00000     0.00000
  augment    17.18177    17.18177    17.18177     0.00000     0.00000     0.00000
  Kinetic   622.28157   623.00803   620.65629     0.46325    -0.02397    -0.55790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.35672     9.52618     9.50776     0.02940    -0.12543    -0.83028
  in kB       3.25200     2.99122     2.98543     0.00923    -0.03939    -0.26071
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.01 kB
  Total+kin.     4.962       5.006       5.071       0.037      -0.107      -0.473


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74715344 eV

  energy  without entropy=     -460.48681285  energy(sigma->0) =     -460.61698314
 
 d Force = 0.1271549E-01[-0.277E-02, 0.282E-01]  d Energy = 0.1273213E-01-0.166E-04
 d Force =-0.1686622E-01[-0.500E-01, 0.163E-01]  d Ewald  =-0.1686458E-01-0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.747153  see above
  kinetic energy EKIN   =         9.214577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.29 K)
  nose potential ES     =        -9.824976
  nose kinetic   EPS    =         0.016412
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341141 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5943
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.11 KBytes
  max/ min on nodes  :        806.17        795.74

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0791: real time    6.4842


--------------------------------------- Iteration   1960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5464: real time    1.5467
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7229: real time    1.7645

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2030141E-01  (-0.9376673E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652225 magnetization 

  free energy =  -0.460767454790E+03  energy without entropy=  -0.460508911824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0695: real time    1.0697
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2617: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7455367E-05  (-0.7422198E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6059
  0.6059

  free energy =  -0.460767462246E+03  energy without entropy=  -0.460508917622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8858: real time    0.8860
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0010: real time    1.0297

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5766833E-07  (-0.1283324E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652327 magnetization 

  free energy =  -0.460767462303E+03  energy without entropy=  -0.460508919898E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.14826  -626.16178  -626.12045    -0.28243     0.15403    -1.57116
  Hartree     5.56265     6.19462     4.63059     0.05986     0.01870    -0.50762
  E(xc)    -439.71871  -439.73543  -439.67628    -0.01035    -0.00128     0.02933
  Local      21.00877    18.91795    22.68465    -0.22974    -0.29131     1.71060
  n-local   378.03984   378.03984   378.03984     0.00000     0.00000     0.00000
  augment    17.18146    17.18146    17.18146     0.00000     0.00000     0.00000
  Kinetic   622.38678   622.98702   620.56880     0.39665    -0.02008    -0.54850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40104     9.51219     9.39712    -0.06601    -0.13994    -0.88735
  in kB       3.26592     2.98682     2.95069    -0.02073    -0.04394    -0.27863
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.99 kB
  Total+kin.     4.955       4.995       5.022      -0.001      -0.114      -0.483


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76746230 eV

  energy  without entropy=     -460.50891990  energy(sigma->0) =     -460.63819110
 
 d Force = 0.2028443E-01[ 0.486E-02, 0.357E-01]  d Energy = 0.2030887E-01-0.244E-04
 d Force = 0.1805087E-02[-0.311E-01, 0.347E-01]  d Ewald  = 0.1807752E-02-0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.767462  see above
  kinetic energy EKIN   =         9.156236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.48 K)
  nose potential ES     =        -9.741964
  nose kinetic   EPS    =         0.012386
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340805 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6136
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        806.37        796.13

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9740: real time    6.4086


--------------------------------------- Iteration   1961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1271
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5392: real time    1.5395
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7209: real time    1.7621

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2776865E-01  (-0.8780696E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651556 magnetization 

  free energy =  -0.460795230896E+03  energy without entropy=  -0.460538437835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0718: real time    1.0722
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2865

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7159984E-05  (-0.7141801E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343

  free energy =  -0.460795238056E+03  energy without entropy=  -0.460538450320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8739: real time    0.8742
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9994: real time    1.0179

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6056780E-07  (-0.1288469E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651578 magnetization 

  free energy =  -0.460795238117E+03  energy without entropy=  -0.460538446872E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.23849  -625.97638  -626.23637    -0.38341     0.06597    -1.51029
  Hartree     5.53145     6.28355     4.57687     0.05192    -0.00606    -0.44722
  E(xc)    -439.72003  -439.72657  -439.67570    -0.00794    -0.00064     0.02814
  Local      21.10729    18.66931    22.85654    -0.15384    -0.19406     1.52036
  n-local   378.01159   378.01159   378.01159     0.00000     0.00000     0.00000
  augment    17.18078    17.18078    17.18078     0.00000     0.00000     0.00000
  Kinetic   622.47792   622.96126   620.48033     0.33689    -0.01641    -0.54091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.43902     9.49205     9.28255    -0.15638    -0.15119    -0.94992
  in kB       3.27785     2.98050     2.91471    -0.04910    -0.04747    -0.29827
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.97 kB
  Total+kin.     4.952       4.984       4.974      -0.037      -0.122      -0.494


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79523812 eV

  energy  without entropy=     -460.53844687  energy(sigma->0) =     -460.66684249
 
 d Force = 0.2776841E-01[ 0.124E-01, 0.432E-01]  d Energy = 0.2777581E-01-0.740E-05
 d Force = 0.2074580E-01[-0.120E-01, 0.535E-01]  d Ewald  = 0.2074891E-01-0.310E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.795238  see above
  kinetic energy EKIN   =         9.117343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.27 K)
  nose potential ES     =        -9.671281
  nose kinetic   EPS    =         0.008601
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340575 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5843
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        806.09        796.41

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9692: real time    6.3716


--------------------------------------- Iteration   1962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1264
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5862: real time    1.5866
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7621: real time    1.8090

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3495145E-01  (-0.8784084E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0650365 magnetization 

  free energy =  -0.460830189508E+03  energy without entropy=  -0.460575077794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0690: real time    1.0692
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9053237E-05  (-0.9023424E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0650388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5771
  0.5771

  free energy =  -0.460830198562E+03  energy without entropy=  -0.460575086315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8990: real time    0.8992
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0124: real time    1.0419

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.8759071E-07  (-0.1540386E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0650388 magnetization 

  free energy =  -0.460830198649E+03  energy without entropy=  -0.460575088364E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -626.31743  -625.80597  -626.36747    -0.48508    -0.02174    -1.44771
  Hartree     5.50146     6.36598     4.51682     0.04201    -0.03153    -0.38424
  E(xc)    -439.71917  -439.71568  -439.67370    -0.00581     0.00008     0.02691
  Local      21.20158    18.44066    23.04841    -0.07689    -0.09308     1.32239
  n-local   377.97030   377.97030   377.97030     0.00000     0.00000     0.00000
  augment    17.17975    17.17975    17.17975     0.00000     0.00000     0.00000
  Kinetic   622.55525   622.93063   620.39113     0.28455    -0.01300    -0.53485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46025     9.45418     9.15375    -0.24123    -0.15927    -1.01750
  in kB       3.28451     2.96861     2.87427    -0.07575    -0.05001    -0.31949
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.95 kB
  Total+kin.     4.950       4.972       4.926      -0.070      -0.128      -0.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83019865 eV

  energy  without entropy=     -460.57508836  energy(sigma->0) =     -460.70264351
 
 d Force = 0.3496074E-01[ 0.194E-01, 0.505E-01]  d Energy = 0.3496053E-01 0.210E-06
 d Force = 0.3962674E-01[ 0.695E-02, 0.723E-01]  d Ewald  = 0.3963026E-01-0.352E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.830199  see above
  kinetic energy EKIN   =         9.098265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.68 K)
  nose potential ES     =        -9.613885
  nose kinetic   EPS    =         0.005352
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340466 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3758: real time    0.5872
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        805.98        796.64

    ORTHCH:  cpu time    0.1006: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0028: real time    6.4367


--------------------------------------- Iteration   1963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5850: real time    1.5852
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7609: real time    1.8035

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4174492E-01  (-0.8794091E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0648791 magnetization 

  free energy =  -0.460871943482E+03  energy without entropy=  -0.460618419516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0678: real time    1.0680
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2576: real time    1.2740

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9912364E-05  (-0.9886499E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0648771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5979
  0.5979

  free energy =  -0.460871953394E+03  energy without entropy=  -0.460618435264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9293: real time    0.9295
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0724

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9237374E-07  (-0.1659654E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0648771 magnetization 

  free energy =  -0.460871953487E+03  energy without entropy=  -0.460618431536E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.38440  -625.65190  -626.51271    -0.58653    -0.10818    -1.38425
  Hartree     5.47245     6.44033     4.45226     0.03040    -0.05736    -0.31886
  E(xc)    -439.71607  -439.70384  -439.67011    -0.00395     0.00081     0.02565
  Local      21.29103    18.23517    23.25724    -0.00014     0.01027     1.11802
  n-local   377.92662   377.92662   377.92662     0.00000     0.00000     0.00000
  augment    17.17837    17.17837    17.17837     0.00000     0.00000     0.00000
  Kinetic   622.61869   622.89512   620.30178     0.23997    -0.01009    -0.53033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.47520     9.40838     9.02197    -0.32026    -0.16454    -1.08976
  in kB       3.28921     2.95423     2.83289    -0.10056    -0.05166    -0.34218
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.93 kB
  Total+kin.     4.950       4.959       4.880      -0.101      -0.135      -0.519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87195349 eV

  energy  without entropy=     -460.61843154  energy(sigma->0) =     -460.74519251
 
 d Force = 0.4175534E-01[ 0.262E-01, 0.573E-01]  d Energy = 0.4175484E-01 0.498E-06
 d Force = 0.5813500E-01[ 0.254E-01, 0.909E-01]  d Ewald  = 0.5813883E-01-0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.871953  see above
  kinetic energy EKIN   =         9.098881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.70 K)
  nose potential ES     =        -9.570248
  nose kinetic   EPS    =         0.002835
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340485 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3757: real time    0.6029
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        805.35        796.72

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0602: real time    6.4680


--------------------------------------- Iteration   1964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6048: real time    1.6051
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7807: real time    1.8222

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.4799795E-01  (-0.8755697E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0646810 magnetization 

  free energy =  -0.460919951342E+03  energy without entropy=  -0.460667909568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1109
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0824: real time    1.0828
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.2876

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9127185E-05  (-0.9083295E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0646762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  0.5948

  free energy =  -0.460919960469E+03  energy without entropy=  -0.460667917721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9420: real time    0.9433
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0512: real time    1.0924

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7984954E-07  (-0.1673071E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0646762 magnetization 

  free energy =  -0.460919960549E+03  energy without entropy=  -0.460667920317E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.43882  -625.51531  -626.67084    -0.68688    -0.19254    -1.32071
  Hartree     5.44556     6.50701     4.38198     0.01727    -0.08327    -0.25162
  E(xc)    -439.71077  -439.69192  -439.66431    -0.00236     0.00155     0.02436
  Local      21.37344    18.05372    23.48307     0.07531     0.11475     0.90891
  n-local   377.86556   377.86556   377.86556     0.00000     0.00000     0.00000
  augment    17.17669    17.17669    17.17669     0.00000     0.00000     0.00000
  Kinetic   622.66885   622.85454   620.21287     0.20346    -0.00778    -0.52701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46902     9.33881     8.87352    -0.39320    -0.16730    -1.16608
  in kB       3.28727     2.93238     2.78628    -0.12346    -0.05253    -0.36615
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.91 kB
  Total+kin.     4.950       4.943       4.833      -0.129      -0.142      -0.532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91996055 eV

  energy  without entropy=     -460.66792032  energy(sigma->0) =     -460.79394043
 
 d Force = 0.4802828E-01[ 0.323E-01, 0.638E-01]  d Energy = 0.4800706E-01 0.212E-04
 d Force = 0.7595781E-01[ 0.430E-01, 0.109E+00]  d Ewald  = 0.7596154E-01-0.374E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.919961  see above
  kinetic energy EKIN   =         9.118571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.31 K)
  nose potential ES     =        -9.540354
  nose kinetic   EPS    =         0.001135
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340608 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6386
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6394.65 KBytes
  max/ min on nodes  :        805.78        796.02

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0862: real time    6.5589


--------------------------------------- Iteration   1965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.6083: real time    1.6092
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0615
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7842: real time    1.8273

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.5361468E-01  (-0.9068746E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0644434 magnetization 

  free energy =  -0.460973575145E+03  energy without entropy=  -0.460722889302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0688: real time    1.0696
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2774

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1129415E-04  (-0.1126302E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0644366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.460973586439E+03  energy without entropy=  -0.460722908493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    0.9723: real time    0.9727
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0854: real time    1.1162

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1281155E-06  (-0.1917126E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0644366 magnetization 

  free energy =  -0.460973586567E+03  energy without entropy=  -0.460722904099E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3339: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.48022  -625.39713  -626.84044    -0.78528    -0.27413    -1.25795
  Hartree     5.42040     6.56457     4.30803     0.00279    -0.10886    -0.18284
  E(xc)    -439.70350  -439.68041  -439.65558    -0.00105     0.00229     0.02304
  Local      21.44845    17.89905    23.72217     0.14851     0.21901     0.69667
  n-local   377.79715   377.79715   377.79715     0.00000     0.00000     0.00000
  augment    17.17472    17.17472    17.17472     0.00000     0.00000     0.00000
  Kinetic   622.70604   622.80883   620.12517     0.17509    -0.00634    -0.52492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.45154     9.25529     8.71971    -0.45994    -0.16803    -1.24600
  in kB       3.28178     2.90616     2.73799    -0.14442    -0.05276    -0.39124
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.89 kB
  Total+kin.     4.952       4.925       4.788      -0.155      -0.148      -0.545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97358657 eV

  energy  without entropy=     -460.72290410  energy(sigma->0) =     -460.84824533
 
 d Force = 0.5361293E-01[ 0.377E-01, 0.695E-01]  d Energy = 0.5362602E-01-0.131E-04
 d Force = 0.9281523E-01[ 0.596E-01, 0.126E+00]  d Ewald  = 0.9281871E-01-0.347E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2119


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.973587  see above
  kinetic energy EKIN   =         9.156191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.48 K)
  nose potential ES     =        -9.523717
  nose kinetic   EPS    =         0.000230
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340883 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6050
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        806.91        796.68

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1084: real time    6.5613


--------------------------------------- Iteration   1966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6116: real time    1.6122
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7874: real time    1.8261

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5849111E-01  (-0.9049932E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0641713 magnetization 

  free energy =  -0.461032077553E+03  energy without entropy=  -0.460782618218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0588: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2788

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1009280E-04  (-0.1005034E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0641605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390

  free energy =  -0.461032087646E+03  energy without entropy=  -0.460782625688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1074
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0480: real time    1.0482
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1595: real time    1.1780

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8963752E-07  (-0.1757160E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0641605 magnetization 

  free energy =  -0.461032087736E+03  energy without entropy=  -0.460782628574E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.50822  -625.29810  -627.01992    -0.88096    -0.35240    -1.19677
  Hartree     5.39805     6.61355     4.22909    -0.01283    -0.13383    -0.11326
  E(xc)    -439.69455  -439.66940  -439.64344    -0.00005     0.00307     0.02169
  Local      21.51409    17.77141    23.97432     0.21834     0.32176     0.48328
  n-local   377.73432   377.73432   377.73432     0.00000     0.00000     0.00000
  augment    17.17244    17.17244    17.17244     0.00000     0.00000     0.00000
  Kinetic   622.73103   622.75814   620.03925     0.15509    -0.00590    -0.52377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.43567     9.17088     8.57458    -0.52041    -0.16730    -1.32882
  in kB       3.27680     2.87965     2.69241    -0.16341    -0.05253    -0.41725
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.87 kB
  Total+kin.     4.959       4.909       4.748      -0.177      -0.154      -0.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03208774 eV

  energy  without entropy=     -460.78262857  energy(sigma->0) =     -460.90735815
 
 d Force = 0.5847695E-01[ 0.424E-01, 0.746E-01]  d Energy = 0.5850117E-01-0.242E-04
 d Force = 0.1084401E+00[ 0.749E-01, 0.142E+00]  d Ewald  = 0.1084434E+00-0.335E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.032088  see above
  kinetic energy EKIN   =         9.210219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.16 K)
  nose potential ES     =        -9.519410
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341276 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5917
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        806.68        796.88

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1791: real time    6.6009


--------------------------------------- Iteration   1967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0291
     EDDAV:  cpu time    1.5810: real time    1.5816
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.8013

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6245551E-01  (-0.8351011E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638712 magnetization 

  free energy =  -0.461094543155E+03  energy without entropy=  -0.460846156894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0605: real time    1.0609
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0637
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2696

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7854084E-05  (-0.7836580E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  0.7024

  free energy =  -0.461094551009E+03  energy without entropy=  -0.460846171896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1047
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9291: real time    0.9296
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0502: real time    1.0634

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9119094E-07  (-0.1375647E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638573 magnetization 

  free energy =  -0.461094551100E+03  energy without entropy=  -0.460846167930E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3337: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.52257  -625.21872  -627.20755    -0.97318    -0.42692    -1.13800
  Hartree     5.37793     6.65265     4.14788    -0.02937    -0.15785    -0.04316
  E(xc)    -439.68422  -439.65858  -439.62803     0.00060     0.00395     0.02035
  Local      21.57032    17.67278    24.23497     0.28400     0.42184     0.27036
  n-local   377.66257   377.66257   377.66257     0.00000     0.00000     0.00000
  augment    17.16993    17.16993    17.16993     0.00000     0.00000     0.00000
  Kinetic   622.74441   622.70273   619.95602     0.14327    -0.00679    -0.52359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40689     9.07187     8.42430    -0.57468    -0.16577    -1.41404
  in kB       3.26776     2.84856     2.64523    -0.18045    -0.05205    -0.44401
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.86 kB
  Total+kin.     4.968       4.891       4.710      -0.197      -0.160      -0.574


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09455110 eV

  energy  without entropy=     -460.84616793  energy(sigma->0) =     -460.97035951
 
 d Force = 0.6249176E-01[ 0.461E-01, 0.789E-01]  d Energy = 0.6246336E-01 0.284E-04
 d Force = 0.1226107E+00[ 0.887E-01, 0.157E+00]  d Ewald  = 0.1226135E+00-0.278E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.094551  see above
  kinetic energy EKIN   =         9.278668
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.28 K)
  nose potential ES     =        -9.526098
  nose kinetic   EPS    =         0.000270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341711 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5961
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        806.45        797.11

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0418: real time    6.4706


--------------------------------------- Iteration   1968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.2988
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5837: real time    1.5841
       DOS:  cpu time    0.0026: real time    0.0042
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7601: real time    1.9818

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6557197E-01  (-0.8620820E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635424 magnetization 

  free energy =  -0.461160122977E+03  energy without entropy=  -0.460912664428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1277
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.9454
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    2.2354

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9365272E-05  (-0.9322635E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.461160132343E+03  energy without entropy=  -0.460912673485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1162: real time    1.2074
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9404: real time    0.9408
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0849: real time    2.1765

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7893186E-07  (-0.1690522E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635241 magnetization 

  free energy =  -0.461160132422E+03  energy without entropy=  -0.460912675834E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2956: real time    0.2961
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.52314  -625.15933  -627.40149    -1.06129    -0.49741    -1.08242
  Hartree     5.36165     6.68282     4.06250    -0.04666    -0.18071     0.02676
  E(xc)    -439.67279  -439.64755  -439.61004     0.00089     0.00495     0.01908
  Local      21.61468    17.60247    24.50451     0.34462     0.51814     0.05980
  n-local   377.58609   377.58609   377.58609     0.00000     0.00000     0.00000
  augment    17.16717    17.16717    17.16717     0.00000     0.00000     0.00000
  Kinetic   622.74752   622.64289   619.87563     0.13967    -0.00919    -0.52403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36968     8.96306     8.27288    -0.62277    -0.16421    -1.50082
  in kB       3.25608     2.81440     2.59768    -0.19555    -0.05156    -0.47126
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.84 kB
  Total+kin.     4.977       4.871       4.674      -0.214      -0.167      -0.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16013242 eV

  energy  without entropy=     -460.91267583  energy(sigma->0) =     -461.03640413
 
 d Force = 0.6557795E-01[ 0.490E-01, 0.822E-01]  d Energy = 0.6558132E-01-0.337E-05
 d Force = 0.1351141E+00[ 0.101E+00, 0.170E+00]  d Ewald  = 0.1351161E+00-0.199E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2274


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.160132  see above
  kinetic energy EKIN   =         9.359156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.78 K)
  nose potential ES     =        -9.542091
  nose kinetic   EPS    =         0.000810
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342258 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.8089
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        806.41        796.91

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0948: real time    9.0965


--------------------------------------- Iteration   1969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1411
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.6077: real time    1.6082
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7886: real time    1.8461

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.6766503E-01  (-0.8426706E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631846 magnetization 

  free energy =  -0.461227797375E+03  energy without entropy=  -0.460981107480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2050: real time    0.2299
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3575: real time    1.3845

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8266858E-05  (-0.8246664E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  0.7980

  free energy =  -0.461227805642E+03  energy without entropy=  -0.460981121868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1980: real time    0.2109
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9382: real time    0.9384
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1644: real time    1.1775

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9190171E-07  (-0.1432844E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631667 magnetization 

  free energy =  -0.461227805734E+03  energy without entropy=  -0.460981118478E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.50991  -625.12006  -627.59977    -1.14470    -0.56374    -1.03077
  Hartree     5.34799     6.70281     3.97634    -0.06446    -0.20205     0.09614
  E(xc)    -439.66042  -439.63596  -439.59063     0.00083     0.00604     0.01794
  Local      21.64782    17.56200    24.77759     0.39955     0.60958    -0.14674
  n-local   377.50663   377.50663   377.50663     0.00000     0.00000     0.00000
  augment    17.16424    17.16424    17.16424     0.00000     0.00000     0.00000
  Kinetic   622.74134   622.57888   619.79885     0.14389    -0.01347    -0.52503
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32621     8.84705     8.12176    -0.66489    -0.16363    -1.58847
  in kB       3.24242     2.77797     2.55023    -0.20878    -0.05138    -0.49878
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.83 kB
  Total+kin.     4.989       4.850       4.639      -0.228      -0.174      -0.603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22780573 eV

  energy  without entropy=     -460.98111848  energy(sigma->0) =     -461.10446211
 
 d Force = 0.6770187E-01[ 0.508E-01, 0.846E-01]  d Energy = 0.6767331E-01 0.286E-04
 d Force = 0.1457631E+00[ 0.111E+00, 0.181E+00]  d Ewald  = 0.1457643E+00-0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.227806  see above
  kinetic energy EKIN   =         9.448973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.57 K)
  nose potential ES     =        -9.565405
  nose kinetic   EPS    =         0.001404
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342833 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5989
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        807.23        796.56

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.2998: real time    6.7476


--------------------------------------- Iteration   1970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1460
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5723: real time    1.5726
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7493: real time    1.8138

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.6877299E-01  (-0.8424077E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0628085 magnetization 

  free energy =  -0.461296578635E+03  energy without entropy=  -0.461050505156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3314
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0461: real time    1.0466
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4585: real time    1.4725

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7832230E-05  (-0.7786545E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0627888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

  free energy =  -0.461296586467E+03  energy without entropy=  -0.461050510113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1080
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9458: real time    0.9460
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0678: real time    1.0828

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.5584434E-07  (-0.1518066E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0627888 magnetization 

  free energy =  -0.461296586523E+03  energy without entropy=  -0.461050512758E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0701: real time    0.0702
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.48301  -625.10084  -627.80033    -1.22289    -0.62594    -0.98370
  Hartree     5.33912     6.71344     3.88721    -0.08258    -0.22172     0.16444
  E(xc)    -439.64717  -439.62366  -439.57104     0.00044     0.00715     0.01694
  Local      21.66688    17.55054    25.05474     0.44808     0.69527    -0.34761
  n-local   377.42694   377.42694   377.42694     0.00000     0.00000     0.00000
  augment    17.16117    17.16117    17.16117     0.00000     0.00000     0.00000
  Kinetic   622.72764   622.51087   619.72582     0.15598    -0.01979    -0.52627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28008     8.72697     7.97301    -0.70097    -0.16503    -1.67619
  in kB       3.22794     2.74026     2.50352    -0.22011    -0.05182    -0.52632
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.81 kB
  Total+kin.     5.003       4.828       4.608      -0.239      -0.181      -0.618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29658652 eV

  energy  without entropy=     -461.05051276  energy(sigma->0) =     -461.17354964
 
 d Force = 0.6879506E-01[ 0.516E-01, 0.860E-01]  d Energy = 0.6878079E-01 0.143E-04
 d Force = 0.1544414E+00[ 0.119E+00, 0.190E+00]  d Ewald  = 0.1544416E+00-0.198E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2130


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.296587  see above
  kinetic energy EKIN   =         9.545081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.56 K)
  nose potential ES     =        -9.593821
  nose kinetic   EPS    =         0.001861
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343466 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    1.4254
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        807.58        795.66

    ORTHCH:  cpu time    0.1027: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.4002: real time    7.6612


--------------------------------------- Iteration   1971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1302
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5944: real time    1.5947
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7706: real time    1.8198

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.6880237E-01  (-0.8630345E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0624207 magnetization 

  free energy =  -0.461365388841E+03  energy without entropy=  -0.461119766855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1226
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0370: real time    1.0372
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2250: real time    1.2540

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8278126E-05  (-0.8259333E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0623999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7324
  0.7324

  free energy =  -0.461365397119E+03  energy without entropy=  -0.461119780757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9436: real time    0.9439
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0659: real time    1.0910

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.9361065E-07  (-0.1429225E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0623999 magnetization 

  free energy =  -0.461365397213E+03  energy without entropy=  -0.461119777296E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.44272  -625.10144  -628.00106    -1.29542    -0.68419    -0.94180
  Hartree     5.33299     6.71405     3.79896    -0.10089    -0.23951     0.23132
  E(xc)    -439.63303  -439.61069  -439.55228    -0.00027     0.00820     0.01604
  Local      21.67364    17.56856    25.32996     0.48992     0.77437    -0.54119
  n-local   377.33795   377.33795   377.33795     0.00000     0.00000     0.00000
  augment    17.15804    17.15804    17.15804     0.00000     0.00000     0.00000
  Kinetic   622.70760   622.43949   619.65717     0.17542    -0.02853    -0.52769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22300     8.59448     7.81725    -0.73125    -0.16966    -1.76332
  in kB       3.21002     2.69866     2.45461    -0.22961    -0.05327    -0.55368
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.80 kB
  Total+kin.     5.015       4.802       4.574      -0.247      -0.189      -0.633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36539721 eV

  energy  without entropy=     -461.11977730  energy(sigma->0) =     -461.24258725
 
 d Force = 0.6881874E-01[ 0.513E-01, 0.863E-01]  d Energy = 0.6881069E-01 0.805E-05
 d Force = 0.1610422E+00[ 0.125E+00, 0.197E+00]  d Ewald  = 0.1610412E+00 0.938E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2180


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.365397  see above
  kinetic energy EKIN   =         9.644186
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.64 K)
  nose potential ES     =        -9.624969
  nose kinetic   EPS    =         0.002055
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344126 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3767: real time    0.6264
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        807.27        795.94

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0376: real time    6.5253


--------------------------------------- Iteration   1972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1343
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.6071: real time    1.6079
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7826: real time    1.8374

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.6783277E-01  (-0.9293548E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620271 magnetization 

  free energy =  -0.461433229893E+03  energy without entropy=  -0.461187906488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0573: real time    1.0575
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2423: real time    1.2621

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1209442E-04  (-0.1203481E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  0.6247

  free energy =  -0.461433241988E+03  energy without entropy=  -0.461187920747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1199
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.1032: real time    1.1034
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.2266: real time    1.2524

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.9589849E-07  (-0.2227046E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620056 magnetization 

  free energy =  -0.461433242084E+03  energy without entropy=  -0.461187922161E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3328: real time    0.3335
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.38947  -625.12144  -628.19981    -1.36194    -0.73880    -0.90554
  Hartree     5.33221     6.70548     3.70922    -0.11918    -0.25525     0.29609
  E(xc)    -439.61796  -439.59705  -439.53485    -0.00135     0.00915     0.01515
  Local      21.66504    17.61473    25.60396     0.52456     0.84603    -0.72571
  n-local   377.25263   377.25263   377.25263     0.00000     0.00000     0.00000
  augment    17.15489    17.15489    17.15489     0.00000     0.00000     0.00000
  Kinetic   622.68326   622.36516   619.59287     0.20209    -0.03985    -0.52895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.16911     8.46291     7.66743    -0.75581    -0.17872    -1.84895
  in kB       3.19309     2.65735     2.40757    -0.23732    -0.05612    -0.58057
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.78 kB
  Total+kin.     5.031       4.775       4.543      -0.252      -0.199      -0.648


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43324208 eV

  energy  without entropy=     -461.18792216  energy(sigma->0) =     -461.31058212
 
 d Force = 0.6782580E-01[ 0.501E-01, 0.855E-01]  d Energy = 0.6784487E-01-0.191E-04
 d Force = 0.1655083E+00[ 0.129E+00, 0.202E+00]  d Ewald  = 0.1655064E+00 0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2201


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0131

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.433242  see above
  kinetic energy EKIN   =         9.742900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.71 K)
  nose potential ES     =        -9.656404
  nose kinetic   EPS    =         0.001935
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344811 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3818: real time    0.6098
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6396.17 KBytes
  max/ min on nodes  :        807.58        795.27

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.2435: real time    6.7070


--------------------------------------- Iteration   1973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1374
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5940: real time    1.5944
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7747: real time    1.8271

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.6587043E-01  (-0.8814462E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0616367 magnetization 

  free energy =  -0.461499112413E+03  energy without entropy=  -0.461253935003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0456: real time    1.0459
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2256: real time    1.2560

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9405200E-05  (-0.9377549E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0616138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

  free energy =  -0.461499121818E+03  energy without entropy=  -0.461253952677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1074
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9601: real time    0.9603
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0833: real time    1.0973

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1001781E-06  (-0.1617794E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0616138 magnetization 

  free energy =  -0.461499121919E+03  energy without entropy=  -0.461253949157E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2962: real time    0.2963
    FORHAR:  cpu time    0.2280: real time    0.2284
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.32386  -625.16028  -628.39442    -1.42216    -0.79023    -0.87527
  Hartree     5.33458     6.68719     3.62173    -0.13729    -0.26876     0.35837
  E(xc)    -439.60201  -439.58261  -439.51875    -0.00279     0.01001     0.01425
  Local      21.64335    17.68906    25.87080     0.55189     0.90956    -0.89968
  n-local   377.16624   377.16624   377.16624     0.00000     0.00000     0.00000
  augment    17.15178    17.15178    17.15178     0.00000     0.00000     0.00000
  Kinetic   622.65582   622.28843   619.53342     0.23528    -0.05390    -0.52999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11441     8.32831     7.51930    -0.77507    -0.19332    -1.93232
  in kB       3.17592     2.61509     2.36106    -0.24337    -0.06070    -0.60675
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.77 kB
  Total+kin.     5.047       4.745       4.512      -0.255      -0.209      -0.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49912192 eV

  energy  without entropy=     -461.25394916  energy(sigma->0) =     -461.37653554
 
 d Force = 0.6588798E-01[ 0.479E-01, 0.839E-01]  d Energy = 0.6587983E-01 0.814E-05
 d Force = 0.1678412E+00[ 0.131E+00, 0.205E+00]  d Ewald  = 0.1678384E+00 0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2208


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.499122  see above
  kinetic energy EKIN   =         9.837830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.66 K)
  nose potential ES     =        -9.685688
  nose kinetic   EPS    =         0.001535
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345446 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5709
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6396.52 KBytes
  max/ min on nodes  :        806.99        795.31

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0678: real time    6.4987


--------------------------------------- Iteration   1974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.6043: real time    1.6046
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7796: real time    1.8228

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.6298782E-01  (-0.8983710E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0612541 magnetization 

  free energy =  -0.461562109634E+03  energy without entropy=  -0.461316938204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0369: real time    1.0372
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2255: real time    1.2439

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1049734E-04  (-0.1044433E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0612316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960

  free energy =  -0.461562120131E+03  energy without entropy=  -0.461316950526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9769: real time    0.9771
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0925: real time    1.1216

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.8592315E-07  (-0.2005190E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0612316 magnetization 

  free energy =  -0.461562120217E+03  energy without entropy=  -0.461316951879E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.24664  -625.21720  -628.58280    -1.47590    -0.83905    -0.85122
  Hartree     5.34234     6.66016     3.53461    -0.15501    -0.27995     0.41760
  E(xc)    -439.58541  -439.56715  -439.50373    -0.00460     0.01086     0.01338
  Local      21.60631    17.78970    26.13053     0.57154     0.96437    -1.06172
  n-local   377.08548   377.08548   377.08548     0.00000     0.00000     0.00000
  augment    17.14873    17.14873    17.14873     0.00000     0.00000     0.00000
  Kinetic   622.62692   622.20988   619.47896     0.27485    -0.07079    -0.53041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06625     8.19810     7.38029    -0.78911    -0.21455    -2.01238
  in kB       3.16080     2.57420     2.31741    -0.24778    -0.06737    -0.63189
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.75 kB
  Total+kin.     5.065       4.715       4.482      -0.255      -0.221      -0.676


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56212022 eV

  energy  without entropy=     -461.31695188  energy(sigma->0) =     -461.43953605
 
 d Force = 0.6300652E-01[ 0.448E-01, 0.812E-01]  d Energy = 0.6299830E-01 0.822E-05
 d Force = 0.1680770E+00[ 0.130E+00, 0.206E+00]  d Ewald  = 0.1680731E+00 0.390E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.562120  see above
  kinetic energy EKIN   =         9.925598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.38 K)
  nose potential ES     =        -9.710481
  nose kinetic   EPS    =         0.000967
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346037 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6076
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        807.30        795.86

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0886: real time    6.5320


--------------------------------------- Iteration   1975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6111: real time    1.6116
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7873: real time    1.8264

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5927281E-01  (-0.8918925E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608811 magnetization 

  free energy =  -0.461621392943E+03  energy without entropy=  -0.461376088953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1105
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2641

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1004165E-04  (-0.1002032E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975

  free energy =  -0.461621402985E+03  energy without entropy=  -0.461376106684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0176: real time    1.0178
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1408: real time    1.1586

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1039452E-06  (-0.1653132E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0608602 magnetization 

  free energy =  -0.461621403088E+03  energy without entropy=  -0.461376103491E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.15872  -625.29129  -628.76291    -1.52304    -0.88591    -0.83350
  Hartree     5.35320     6.62404     3.45162    -0.17221    -0.28875     0.47341
  E(xc)    -439.56850  -439.55065  -439.48948    -0.00671     0.01176     0.01263
  Local      21.55675    17.91612    26.37717     0.58362     1.01001    -1.21062
  n-local   377.01227   377.01227   377.01227     0.00000     0.00000     0.00000
  augment    17.14577    17.14577    17.14577     0.00000     0.00000     0.00000
  Kinetic   622.59744   622.12999   619.43024     0.32000    -0.09052    -0.53010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02671     8.07476     7.25320    -0.79834    -0.24341    -2.08819
  in kB       3.14838     2.53547     2.27750    -0.25068    -0.07643    -0.65569
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.74 kB
  Total+kin.     5.085       4.683       4.455      -0.252      -0.235      -0.690


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62140309 eV

  energy  without entropy=     -461.37610349  energy(sigma->0) =     -461.49875329
 
 d Force = 0.5926330E-01[ 0.408E-01, 0.777E-01]  d Energy = 0.5928287E-01-0.196E-04
 d Force = 0.1662942E+00[ 0.128E+00, 0.205E+00]  d Ewald  = 0.1662893E+00 0.485E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2394


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.621403  see above
  kinetic energy EKIN   =        10.003029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.79 K)
  nose potential ES     =        -9.728617
  nose kinetic   EPS    =         0.000403
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346589 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3814: real time    0.7037
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        806.76        795.70

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1662: real time    6.7127


--------------------------------------- Iteration   1976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6116: real time    1.6120
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7876: real time    1.8254

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5471888E-01  (-0.8462231E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0605282 magnetization 

  free energy =  -0.461676121869E+03  energy without entropy=  -0.461430565338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1181
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0590: real time    1.0595
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2717

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1011090E-04  (-0.1007577E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0605123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.461676131980E+03  energy without entropy=  -0.461430575243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9932: real time    0.9934
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1191: real time    1.1347

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.9725181E-07  (-0.1744651E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0605123 magnetization 

  free energy =  -0.461676132077E+03  energy without entropy=  -0.461430576913E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.06121  -625.38149  -628.93284    -1.56356    -0.93155    -0.82205
  Hartree     5.36928     6.57979     3.37067    -0.18873    -0.29518     0.52525
  E(xc)    -439.55181  -439.53345  -439.47583    -0.00908     0.01272     0.01208
  Local      21.49288    18.06621    26.61111     0.58797     1.04617    -1.34515
  n-local   376.94221   376.94221   376.94221     0.00000     0.00000     0.00000
  augment    17.14299    17.14299    17.14299     0.00000     0.00000     0.00000
  Kinetic   622.56892   622.04917   619.38740     0.37055    -0.11297    -0.52865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99176     7.95392     7.13421    -0.80285    -0.28081    -2.15852
  in kB       3.13741     2.49753     2.24014    -0.25210    -0.08817    -0.67777
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.73 kB
  Total+kin.     5.105       4.649       4.428      -0.247      -0.251      -0.703


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67613208 eV

  energy  without entropy=     -461.43057691  energy(sigma->0) =     -461.55335450
 
 d Force = 0.5475040E-01[ 0.361E-01, 0.734E-01]  d Energy = 0.5472899E-01 0.214E-04
 d Force = 0.1626252E+00[ 0.124E+00, 0.201E+00]  d Ewald  = 0.1626199E+00 0.532E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2288


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.676132  see above
  kinetic energy EKIN   =        10.067259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.78 K)
  nose potential ES     =        -9.738186
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347017 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.6393
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        806.48        795.16

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1354: real time    6.6162


--------------------------------------- Iteration   1977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1217
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5704: real time    1.5706
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7887

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4962402E-01  (-0.9463608E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0601978 magnetization 

  free energy =  -0.461725756002E+03  energy without entropy=  -0.461479834613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0579: real time    1.0587
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2529: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9142235E-05  (-0.9114501E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0601787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.461725765144E+03  energy without entropy=  -0.461479848465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9895: real time    0.9900
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1113: real time    1.1403

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.9567111E-07  (-0.1709812E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0601787 magnetization 

  free energy =  -0.461725765240E+03  energy without entropy=  -0.461479846329E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0821: real time    0.0821
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.95530  -625.48663  -629.09083    -1.59753    -0.97672    -0.81668
  Hartree     5.38823     6.52754     3.29507    -0.20447    -0.29920     0.57300
  E(xc)    -439.53585  -439.51637  -439.46277    -0.01163     0.01371     0.01173
  Local      21.41780    18.23859    26.82723     0.58503     1.07263    -1.46453
  n-local   376.87030   376.87030   376.87030     0.00000     0.00000     0.00000
  augment    17.14031    17.14031    17.14031     0.00000     0.00000     0.00000
  Kinetic   622.54239   621.96792   619.35069     0.42545    -0.13801    -0.52602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95638     7.83017     7.01851    -0.80316    -0.32760    -2.22251
  in kB       3.12630     2.45867     2.20381    -0.25219    -0.10286    -0.69787
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.71 kB
  Total+kin.     5.123       4.610       4.399      -0.240      -0.268      -0.714


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72576524 eV

  energy  without entropy=     -461.47984633  energy(sigma->0) =     -461.60280578
 
 d Force = 0.4963254E-01[ 0.310E-01, 0.683E-01]  d Energy = 0.4963316E-01-0.622E-06
 d Force = 0.1572285E+00[ 0.118E+00, 0.196E+00]  d Ewald  = 0.1572226E+00 0.592E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2183


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.725765  see above
  kinetic energy EKIN   =        10.115920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.30 K)
  nose potential ES     =        -9.737604
  nose kinetic   EPS    =         0.000082
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347367 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.6300
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        806.33        795.47

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1188: real time    6.5796


--------------------------------------- Iteration   1978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1219
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5455: real time    1.5456
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7216: real time    1.7629

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.4394807E-01  (-0.1062840E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0598776 magnetization 

  free energy =  -0.461769713218E+03  energy without entropy=  -0.461523337336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1236: real time    0.1853
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0722: real time    1.0725
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2895: real time    1.3530

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1417594E-04  (-0.1413725E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0598640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485

  free energy =  -0.461769727394E+03  energy without entropy=  -0.461523352624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0104: real time    1.0111
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1370: real time    1.1626

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1434337E-06  (-0.2362870E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0598640 magnetization 

  free energy =  -0.461769727537E+03  energy without entropy=  -0.461523352856E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3333: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.84236  -625.60540  -629.23531    -1.62507    -1.02221    -0.81708
  Hartree     5.41186     6.46794     3.22342    -0.21933    -0.30095     0.61604
  E(xc)    -439.52098  -439.50044  -439.45036    -0.01431     0.01465     0.01153
  Local      21.33034    18.43131    27.02553     0.57496     1.08942    -1.56780
  n-local   376.80452   376.80452   376.80452     0.00000     0.00000     0.00000
  augment    17.13777    17.13777    17.13777     0.00000     0.00000     0.00000
  Kinetic   622.51922   621.88632   619.32006     0.48433    -0.16524    -0.52200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92888     7.71053     6.91414    -0.79942    -0.38432    -2.27930
  in kB       3.11766     2.42110     2.17104    -0.25102    -0.12068    -0.71570
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.69 kB
  Total+kin.     5.140       4.567       4.371      -0.231      -0.288      -0.725


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76972754 eV

  energy  without entropy=     -461.52335286  energy(sigma->0) =     -461.64654020
 
 d Force = 0.4393496E-01[ 0.251E-01, 0.628E-01]  d Energy = 0.4396230E-01-0.273E-04
 d Force = 0.1503154E+00[ 0.111E+00, 0.190E+00]  d Ewald  = 0.1503091E+00 0.628E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.769728  see above
  kinetic energy EKIN   =        10.147086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.26 K)
  nose potential ES     =        -9.725670
  nose kinetic   EPS    =         0.000680
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347632 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.5933
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        806.09        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1405: real time    6.5970


--------------------------------------- Iteration   1979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5449: real time    1.5453
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7208: real time    1.7606

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3778958E-01  (-0.9485290E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0595924 magnetization 

  free energy =  -0.461807516977E+03  energy without entropy=  -0.461560607705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9410652E-05  (-0.9363276E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0595847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675

  free energy =  -0.461807526387E+03  energy without entropy=  -0.461560618655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1050
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1183: real time    1.1185
       DOS:  cpu time    0.0022: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.2429: real time    1.2565

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1035523E-06  (-0.1925892E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0595847 magnetization 

  free energy =  -0.461807526491E+03  energy without entropy=  -0.461560616820E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.72383  -625.73641  -629.36493    -1.64641    -1.06878    -0.82279
  Hartree     5.43788     6.40138     3.15818    -0.23319    -0.30040     0.65442
  E(xc)    -439.50735  -439.48669  -439.43877    -0.01703     0.01551     0.01139
  Local      21.23386    18.64263    27.20215     0.55830     1.09650    -1.65463
  n-local   376.74966   376.74966   376.74966     0.00000     0.00000     0.00000
  augment    17.13552    17.13552    17.13552     0.00000     0.00000     0.00000
  Kinetic   622.50024   621.80491   619.29618     0.54601    -0.19449    -0.51655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91449     7.59951     6.82650    -0.79232    -0.45164    -2.32816
  in kB       3.11314     2.38624     2.14352    -0.24879    -0.14182    -0.73104
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.67 kB
  Total+kin.     5.158       4.523       4.344      -0.221      -0.310      -0.734


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80752649 eV

  energy  without entropy=     -461.56061682  energy(sigma->0) =     -461.68407166
 
 d Force = 0.3781122E-01[ 0.190E-01, 0.566E-01]  d Energy = 0.3779895E-01 0.123E-04
 d Force = 0.1421106E+00[ 0.102E+00, 0.182E+00]  d Ewald  = 0.1421044E+00 0.628E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.807526  see above
  kinetic energy EKIN   =        10.159483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.65 K)
  nose potential ES     =        -9.701615
  nose kinetic   EPS    =         0.001924
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347735 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.6073
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        805.86        795.31

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1911: real time    6.6106


--------------------------------------- Iteration   1980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5377: real time    1.5380
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7135: real time    1.7572

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3156629E-01  (-0.9365891E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0593446 magnetization 

  free energy =  -0.461839092682E+03  energy without entropy=  -0.461591593222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0465: real time    1.0469
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2371: real time    1.2589

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9189645E-05  (-0.9178506E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0593292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867

  free energy =  -0.461839101872E+03  energy without entropy=  -0.461591600049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9435: real time    0.9439
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0668: real time    1.0839

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.9515452E-07  (-0.1722194E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0593292 magnetization 

  free energy =  -0.461839101967E+03  energy without entropy=  -0.461591602046E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.60128  -625.87822  -629.47857    -1.66184    -1.11714    -0.83328
  Hartree     5.46787     6.32898     3.09843    -0.24597    -0.29773     0.68764
  E(xc)    -439.49505  -439.47586  -439.42823    -0.01977     0.01629     0.01129
  Local      21.12761    18.86975    27.35719     0.53541     1.09419    -1.72446
  n-local   376.69879   376.69879   376.69879     0.00000     0.00000     0.00000
  augment    17.13346    17.13346    17.13346     0.00000     0.00000     0.00000
  Kinetic   622.48642   621.72404   619.27838     0.61005    -0.22534    -0.50931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.90634     7.48946     6.74796    -0.78211    -0.52974    -2.36811
  in kB       3.11059     2.35169     2.11886    -0.24558    -0.16634    -0.74359
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.65 kB
  Total+kin.     5.174       4.474       4.317      -0.209      -0.333      -0.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83910197 eV

  energy  without entropy=     -461.59160205  energy(sigma->0) =     -461.71535201
 
 d Force = 0.3156892E-01[ 0.128E-01, 0.504E-01]  d Energy = 0.3157548E-01-0.655E-05
 d Force = 0.1328861E+00[ 0.931E-01, 0.173E+00]  d Ewald  = 0.1328801E+00 0.608E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.839102  see above
  kinetic energy EKIN   =        10.152690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.44 K)
  nose potential ES     =        -9.665134
  nose kinetic   EPS    =         0.003813
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347733 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3740: real time    0.5947
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        805.98        794.88

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9966: real time    6.4093


--------------------------------------- Iteration   1981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1192
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5584: real time    1.5586
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7340: real time    1.7726

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2525382E-01  (-0.9564925E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0591054 magnetization 

  free energy =  -0.461864355690E+03  energy without entropy=  -0.461616226376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0562: real time    1.0565
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2408: real time    1.2732

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9678893E-05  (-0.9629636E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0590980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  0.6958

  free energy =  -0.461864365369E+03  energy without entropy=  -0.461616234693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9495: real time    0.9497
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0765: real time    1.0950

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4600133E-07  (-0.1823383E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0590980 magnetization 

  free energy =  -0.461864365415E+03  energy without entropy=  -0.461616233503E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2938: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.47631  -626.02930  -629.57536    -1.67172    -1.16794    -0.84790
  Hartree     5.49967     6.25108     3.04568    -0.25755    -0.29312     0.71569
  E(xc)    -439.48404  -439.46795  -439.41901    -0.02246     0.01703     0.01124
  Local      21.01517    19.11082    27.48825     0.50693     1.08292    -1.77723
  n-local   376.65168   376.65168   376.65168     0.00000     0.00000     0.00000
  augment    17.13161    17.13161    17.13161     0.00000     0.00000     0.00000
  Kinetic   622.47788   621.64398   619.26700     0.67505    -0.25747    -0.50023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.90417     7.38043     6.67836    -0.76975    -0.61859    -2.39843
  in kB       3.10990     2.31745     2.09700    -0.24170    -0.19424    -0.75311
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.63 kB
  Total+kin.     5.187       4.421       4.290      -0.196      -0.359      -0.749


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86436542 eV

  energy  without entropy=     -461.61623350  energy(sigma->0) =     -461.74029946
 
 d Force = 0.2527395E-01[ 0.655E-02, 0.440E-01]  d Energy = 0.2526345E-01 0.105E-04
 d Force = 0.1229170E+00[ 0.831E-01, 0.163E+00]  d Ewald  = 0.1229110E+00 0.602E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.864365  see above
  kinetic energy EKIN   =        10.126919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.64 K)
  nose potential ES     =        -9.616394
  nose kinetic   EPS    =         0.006249
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347591 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3747: real time    0.5838
    FEWALD:  cpu time    0.0231: real time    0.0270

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        805.27        794.30

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0352: real time    6.4940


--------------------------------------- Iteration   1982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5531: real time    1.5538
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7286: real time    1.7694

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1905413E-01  (-0.8755930E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0588997 magnetization 

  free energy =  -0.461883419501E+03  energy without entropy=  -0.461634638847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0461: real time    1.0463
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2304: real time    1.2573

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6550265E-05  (-0.6541581E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0588949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  0.7545

  free energy =  -0.461883426051E+03  energy without entropy=  -0.461634637318E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9386: real time    0.9388
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0640: real time    1.0786

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5282936E-07  (-0.1139205E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0588949 magnetization 

  free energy =  -0.461883426104E+03  energy without entropy=  -0.461634641454E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.35058  -626.18812  -629.65472    -1.67647    -1.22173    -0.86596
  Hartree     5.53371     6.16836     3.00017    -0.26791    -0.28675     0.73824
  E(xc)    -439.47432  -439.46234  -439.41140    -0.02514     0.01776     0.01125
  Local      20.89736    19.36339    27.59465     0.47340     1.06320    -1.81290
  n-local   376.61371   376.61371   376.61371     0.00000     0.00000     0.00000
  augment    17.12998    17.12998    17.12998     0.00000     0.00000     0.00000
  Kinetic   622.47464   621.56551   619.26194     0.74049    -0.29040    -0.48917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91302     7.27898     6.62283    -0.75564    -0.71793    -2.41854
  in kB       3.11268     2.28560     2.07957    -0.23727    -0.22543    -0.75942
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.61 kB
  Total+kin.     5.200       4.366       4.263      -0.183      -0.387      -0.753


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.88342610 eV

  energy  without entropy=     -461.63464145  energy(sigma->0) =     -461.75903378
 
 d Force = 0.1907167E-01[ 0.480E-03, 0.377E-01]  d Energy = 0.1906069E-01 0.110E-04
 d Force = 0.1124655E+00[ 0.727E-01, 0.152E+00]  d Ewald  = 0.1124599E+00 0.564E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.883426  see above
  kinetic energy EKIN   =        10.083080
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.28 K)
  nose potential ES     =        -9.556031
  nose kinetic   EPS    =         0.009046
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347331 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3736: real time    0.6047
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        805.51        794.14

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1639: real time    6.5932


--------------------------------------- Iteration   1983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4453: real time    1.4457
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6207: real time    1.6598

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.1310950E-01  (-0.8051033E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0587228 magnetization 

  free energy =  -0.461896535549E+03  energy without entropy=  -0.461647094579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0584: real time    1.0588
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2653

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5024797E-05  (-0.4977115E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0587196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.461896540573E+03  energy without entropy=  -0.461647097101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8367: real time    0.8376
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9638: real time    0.9842

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1584158E-07  (-0.1114638E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0587196 magnetization 

  free energy =  -0.461896540558E+03  energy without entropy=  -0.461647095663E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2927: real time    0.2928
    FORHAR:  cpu time    0.2264: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.22572  -626.35314  -629.71634    -1.67656    -1.27892    -0.88672
  Hartree     5.56898     6.08128     2.96209    -0.27693    -0.27890     0.75547
  E(xc)    -439.46594  -439.45803  -439.40561    -0.02779     0.01848     0.01130
  Local      20.77676    19.62524    27.67586     0.43558     1.03572    -1.83190
  n-local   376.57984   376.57984   376.57984     0.00000     0.00000     0.00000
  augment    17.12858    17.12858    17.12858     0.00000     0.00000     0.00000
  Kinetic   622.47614   621.48913   619.26338     0.80479    -0.32378    -0.47612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92715     7.18139     6.57630    -0.74092    -0.82740    -2.42798
  in kB       3.11712     2.25495     2.06495    -0.23265    -0.25980    -0.76238
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.59 kB
  Total+kin.     5.211       4.308       4.236      -0.170      -0.417      -0.755


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89654056 eV

  energy  without entropy=     -461.64709566  energy(sigma->0) =     -461.77181811
 
 d Force = 0.1311022E-01[-0.532E-02, 0.315E-01]  d Energy = 0.1311445E-01-0.423E-05
 d Force = 0.1017896E+00[ 0.621E-01, 0.141E+00]  d Ewald  = 0.1017846E+00 0.495E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.896541  see above
  kinetic energy EKIN   =        10.022742
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.40 K)
  nose potential ES     =        -9.485126
  nose kinetic   EPS    =         0.011947
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346978 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5776
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        805.16        794.34

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8230: real time    6.2180


--------------------------------------- Iteration   1984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5667: real time    1.5671
       DOS:  cpu time    0.0025: real time    0.0082
    CHARGE:  cpu time    0.0594: real time    0.0626
    MIXING:  cpu time    0.0043: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.7421: real time    1.7919

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7479092E-02  (-0.8616697E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0585724 magnetization 

  free energy =  -0.461904019666E+03  energy without entropy=  -0.461653928958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1079
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2359: real time    1.2616

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9820744E-05  (-0.9813001E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0585756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864

  free energy =  -0.461904029486E+03  energy without entropy=  -0.461653934206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9416: real time    0.9418
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0715: real time    1.0856

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1023741E-06  (-0.1726956E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0585756 magnetization 

  free energy =  -0.461904029589E+03  energy without entropy=  -0.461653937108E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3334: real time    0.3340
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.10335  -626.52284  -629.76015    -1.67249    -1.33982    -0.90945
  Hartree     5.60523     5.99078     2.93197    -0.28465    -0.26978     0.76711
  E(xc)    -439.45907  -439.45395  -439.40174    -0.03044     0.01915     0.01137
  Local      20.65499    19.89369    27.73148     0.39413     1.00121    -1.83445
  n-local   376.55460   376.55460   376.55460     0.00000     0.00000     0.00000
  augment    17.12744    17.12744    17.12744     0.00000     0.00000     0.00000
  Kinetic   622.48207   621.41577   619.27103     0.86750    -0.35728    -0.46098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95041     7.09399     6.54313    -0.72595    -0.94653    -2.42639
  in kB       3.12442     2.22751     2.05454    -0.22795    -0.29721    -0.76189
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.56 kB
  Total+kin.     5.221       4.251       4.210      -0.156      -0.448      -0.755


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90402959 eV

  energy  without entropy=     -461.65393711  energy(sigma->0) =     -461.77898335
 
 d Force = 0.7486865E-02[-0.108E-01, 0.257E-01]  d Energy = 0.7489031E-02-0.217E-05
 d Force = 0.9114488E-01[ 0.516E-01, 0.131E+00]  d Ewald  = 0.9114090E-01 0.398E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.904030  see above
  kinetic energy EKIN   =         9.948010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.08 K)
  nose potential ES     =        -9.405167
  nose kinetic   EPS    =         0.014660
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346527 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3769: real time    0.5893
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        805.23        793.83

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0330: real time    6.4622


--------------------------------------- Iteration   1985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.6075: real time    1.6078
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7834: real time    1.8257

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2295287E-02  (-0.9604302E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0584614 magnetization 

  free energy =  -0.461906324774E+03  energy without entropy=  -0.461655606242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0670: real time    1.0672
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2759

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1092068E-04  (-0.1088655E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0584656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  0.6830

  free energy =  -0.461906335694E+03  energy without entropy=  -0.461655620779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0373: real time    1.0378
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1605: real time    1.1819

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7567951E-07  (-0.1898951E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0584656 magnetization 

  free energy =  -0.461906335770E+03  energy without entropy=  -0.461655617607E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2935: real time    0.2938
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.98504  -626.69573  -629.78632    -1.66480    -1.40460    -0.93339
  Hartree     5.64186     5.89721     2.90941    -0.29092    -0.25959     0.77337
  E(xc)    -439.45382  -439.44931  -439.39979    -0.03307     0.01968     0.01148
  Local      20.53424    20.16687    27.76201     0.34971     0.96052    -1.82125
  n-local   376.53770   376.53770   376.53770     0.00000     0.00000     0.00000
  augment    17.12657    17.12657    17.12657     0.00000     0.00000     0.00000
  Kinetic   622.49132   621.34576   619.28530     0.92727    -0.39064    -0.44382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98135     7.01759     6.52340    -0.71181    -1.07463    -2.41362
  in kB       3.13414     2.20352     2.04834    -0.22351    -0.33743    -0.75787
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.54 kB
  Total+kin.     5.229       4.194       4.187      -0.144      -0.482      -0.753


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90633577 eV

  energy  without entropy=     -461.65561761  energy(sigma->0) =     -461.78097669
 
 d Force = 0.2303194E-02[-0.157E-01, 0.203E-01]  d Energy = 0.2306181E-02-0.299E-05
 d Force = 0.8074774E-01[ 0.415E-01, 0.120E+00]  d Ewald  = 0.8074465E-01 0.310E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.906336  see above
  kinetic energy EKIN   =         9.861444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.39 K)
  nose potential ES     =        -9.317999
  nose kinetic   EPS    =         0.016893
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345998 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5870
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        804.88        794.30

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1917: real time    6.5831


--------------------------------------- Iteration   1986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6056: real time    1.6058
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7812: real time    1.8219

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2349278E-02  (-0.1033213E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0583806 magnetization 

  free energy =  -0.461903986416E+03  energy without entropy=  -0.461652685257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0710: real time    1.0714
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2799

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1150222E-04  (-0.1149393E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0583862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6739
  0.6739

  free energy =  -0.461903997918E+03  energy without entropy=  -0.461652688609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1179
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9326: real time    0.9329
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0607: real time    1.0807

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.1101671E-06  (-0.1898911E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0583862 magnetization 

  free energy =  -0.461903998029E+03  energy without entropy=  -0.461652693731E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.87224  -626.87034  -629.79528    -1.65404    -1.47329    -0.95784
  Hartree     5.67838     5.80142     2.89508    -0.29582    -0.24871     0.77420
  E(xc)    -439.45021  -439.44383  -439.39964    -0.03568     0.02003     0.01163
  Local      20.41642    20.44245    27.76717     0.30296     0.91481    -1.79295
  n-local   376.52654   376.52654   376.52654     0.00000     0.00000     0.00000
  augment    17.12597    17.12597    17.12597     0.00000     0.00000     0.00000
  Kinetic   622.50295   621.27981   619.30613     0.98376    -0.42361    -0.42469
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01631     6.95053     6.51448    -0.69882    -1.21078    -2.38965
  in kB       3.14512     2.18246     2.04554    -0.21943    -0.38018    -0.75035
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.51 kB
  Total+kin.     5.236       4.138       4.165      -0.132      -0.516      -0.749


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90399803 eV

  energy  without entropy=     -461.65269373  energy(sigma->0) =     -461.77834588
 
 d Force =-0.2334766E-02[-0.201E-01, 0.154E-01]  d Energy =-0.2337742E-02 0.298E-05
 d Force = 0.7078776E-01[ 0.318E-01, 0.110E+00]  d Ewald  = 0.7078511E-01 0.264E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.903998  see above
  kinetic energy EKIN   =         9.765962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.42 K)
  nose potential ES     =        -9.225756
  nose kinetic   EPS    =         0.018390
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345403 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3764: real time    0.5775
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        804.80        794.49

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0854: real time    6.4854


--------------------------------------- Iteration   1987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1199
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    1.5486: real time    1.5492
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7238: real time    1.7640

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6395287E-02  (-0.1051068E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0583276 magnetization 

  free energy =  -0.461897602632E+03  energy without entropy=  -0.461645760921E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0805: real time    1.0810
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2696: real time    1.2901

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8196958E-05  (-0.8188175E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0583342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6751
  0.6751

  free energy =  -0.461897610828E+03  energy without entropy=  -0.461645771336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9298: real time    0.9299
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0539: real time    1.0686

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5109496E-07  (-0.1607825E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0583342 magnetization 

  free energy =  -0.461897610880E+03  energy without entropy=  -0.461645767953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.76632  -627.04533  -629.78763    -1.64076    -1.54580    -0.98214
  Hartree     5.71393     5.70368     2.88847    -0.29933    -0.23737     0.76992
  E(xc)    -439.44805  -439.43771  -439.40118    -0.03822     0.02020     0.01186
  Local      20.30379    20.71896    27.74787     0.25459     0.86508    -1.75049
  n-local   376.52736   376.52736   376.52736     0.00000     0.00000     0.00000
  augment    17.12556    17.12556    17.12556     0.00000     0.00000     0.00000
  Kinetic   622.51584   621.21808   619.33351     1.03577    -0.45609    -0.40381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06062     6.89912     6.52247    -0.68795    -1.35398    -2.35465
  in kB       3.15903     2.16632     2.04805    -0.21602    -0.42515    -0.73936
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.49 kB
  Total+kin.     5.244       4.086       4.148      -0.121      -0.552      -0.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89761088 eV

  energy  without entropy=     -461.64576795  energy(sigma->0) =     -461.77168942
 
 d Force =-0.6384648E-02[-0.239E-01, 0.112E-01]  d Energy =-0.6387149E-02 0.250E-05
 d Force = 0.6142056E-01[ 0.227E-01, 0.100E+00]  d Ewald  = 0.6141925E-01 0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.897611  see above
  kinetic energy EKIN   =         9.664670
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.28 K)
  nose potential ES     =        -9.130795
  nose kinetic   EPS    =         0.018969
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344767 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5801
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        803.79        794.18

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0367: real time    6.4328


--------------------------------------- Iteration   1988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5384: real time    1.5388
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.7139: real time    1.7566

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.9909905E-02  (-0.1117801E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0583006 magnetization 

  free energy =  -0.461887700924E+03  energy without entropy=  -0.461635380630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0583: real time    1.0588
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2712

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8154289E-05  (-0.8133500E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0583147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  0.7469

  free energy =  -0.461887709078E+03  energy without entropy=  -0.461635381933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1151: real time    0.1854
    SETDIJ:  cpu time    0.0265: real time    0.0276
     EDDAV:  cpu time    0.9399: real time    0.9401
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0837: real time    1.1572

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6464325E-07  (-0.1524407E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0583147 magnetization 

  free energy =  -0.461887709143E+03  energy without entropy=  -0.461635386805E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.66851  -627.21935  -629.76416    -1.62554    -1.62192    -1.00567
  Hartree     5.74823     5.60471     2.89022    -0.30144    -0.22585     0.76042
  E(xc)    -439.44701  -439.43156  -439.40423    -0.04070     0.02025     0.01212
  Local      20.19780    20.99463    27.70411     0.20504     0.81244    -1.69442
  n-local   376.52954   376.52954   376.52954     0.00000     0.00000     0.00000
  augment    17.12540    17.12540    17.12540     0.00000     0.00000     0.00000
  Kinetic   622.52912   621.16103   619.36756     1.08315    -0.48797    -0.38135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10308     6.85290     6.53694    -0.67950    -1.50304    -2.30891
  in kB       3.17236     2.15181     2.05260    -0.21336    -0.47196    -0.72500
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.47 kB
  Total+kin.     5.249       4.035       4.132      -0.112      -0.589      -0.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.88770914 eV

  energy  without entropy=     -461.63538680  energy(sigma->0) =     -461.76154797
 
 d Force =-0.9928184E-02[-0.273E-01, 0.746E-02]  d Energy =-0.9901737E-02-0.264E-04
 d Force = 0.5275636E-01[ 0.144E-01, 0.911E-01]  d Ewald  = 0.5275564E-01 0.719E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.887709  see above
  kinetic energy EKIN   =         9.560641
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.04 K)
  nose potential ES     =        -9.035615
  nose kinetic   EPS    =         0.018544
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344139 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3780: real time    0.5818
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        803.67        794.18

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0442: real time    6.5147


--------------------------------------- Iteration   1989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1435
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5869: real time    1.5872
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7632: real time    1.8265

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1288638E-01  (-0.1181492E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0583191 magnetization 

  free energy =  -0.461874822700E+03  energy without entropy=  -0.461622078301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1615: real time    0.1897
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3024: real time    1.3316

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1013230E-04  (-0.1008463E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0583360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591

  free energy =  -0.461874832832E+03  energy without entropy=  -0.461622095842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1171
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9515: real time    0.9517
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0777: real time    1.0976

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4890489E-07  (-0.1960505E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0583360 magnetization 

  free energy =  -0.461874832881E+03  energy without entropy=  -0.461622089520E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0681
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.57992  -627.39118  -629.72581    -1.60894    -1.70135    -1.02792
  Hartree     5.78069     5.50502     2.89932    -0.30216    -0.21438     0.74608
  E(xc)    -439.44676  -439.42616  -439.40854    -0.04305     0.02026     0.01233
  Local      20.10008    21.26803    27.63767     0.15499     0.75798    -1.62578
  n-local   376.53762   376.53762   376.53762     0.00000     0.00000     0.00000
  augment    17.12555    17.12555    17.12555     0.00000     0.00000     0.00000
  Kinetic   622.54191   621.10861   619.40846     1.12491    -0.51926    -0.35755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14768     6.81600     6.56278    -0.67426    -1.65675    -2.25285
  in kB       3.18637     2.14022     2.06071    -0.21172    -0.52022    -0.70739
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.45 kB
  Total+kin.     5.253       3.988       4.120      -0.104      -0.627      -0.722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.87483288 eV

  energy  without entropy=     -461.62208952  energy(sigma->0) =     -461.74846120
 
 d Force =-0.1284820E-01[-0.299E-01, 0.419E-02]  d Energy =-0.1287626E-01 0.281E-04
 d Force = 0.4487451E-01[ 0.685E-02, 0.829E-01]  d Ewald  = 0.4487501E-01-0.500E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.874833  see above
  kinetic energy EKIN   =         9.457021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.82 K)
  nose potential ES     =        -8.942782
  nose kinetic   EPS    =         0.017139
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343455 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5551
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.52 KBytes
  max/ min on nodes  :        803.20        793.63

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1299: real time    6.5442


--------------------------------------- Iteration   1990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1250
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5914: real time    1.5916
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7670: real time    1.8119

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1508071E-01  (-0.1186295E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0583703 magnetization 

  free energy =  -0.461859752127E+03  energy without entropy=  -0.461606652466E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0613: real time    1.0616
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1029574E-04  (-0.1031464E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0583780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  0.7821

  free energy =  -0.461859762423E+03  energy without entropy=  -0.461606658413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1266
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9731: real time    0.9734
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1033: real time    1.1286

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1008416E-06  (-0.1713961E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0583780 magnetization 

  free energy =  -0.461859762524E+03  energy without entropy=  -0.461606662960E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.50149  -627.55963  -629.67360    -1.59151    -1.78369    -1.04844
  Hartree     5.81100     5.40505     2.91621    -0.30154    -0.20331     0.72695
  E(xc)    -439.44724  -439.42223  -439.41374    -0.04518     0.02025     0.01245
  Local      20.01185    21.53794    27.54902     0.10485     0.70295    -1.54545
  n-local   376.54124   376.54124   376.54124     0.00000     0.00000     0.00000
  augment    17.12586    17.12586    17.12586     0.00000     0.00000     0.00000
  Kinetic   622.55315   621.06083   619.45582     1.16106    -0.54993    -0.33259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18287     6.77757     6.58933    -0.67233    -1.81374    -2.18709
  in kB       3.19742     2.12815     2.06905    -0.21111    -0.56951    -0.68674
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.43 kB
  Total+kin.     5.255       3.941       4.108      -0.098      -0.665      -0.708


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85976252 eV

  energy  without entropy=     -461.60666296  energy(sigma->0) =     -461.73321274
 
 d Force =-0.1508089E-01[-0.319E-01, 0.175E-02]  d Energy =-0.1507036E-01-0.105E-04
 d Force = 0.3780905E-01[ 0.117E-03, 0.755E-01]  d Ewald  = 0.3781065E-01-0.160E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.859763  see above
  kinetic energy EKIN   =         9.356900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.71 K)
  nose potential ES     =        -8.854854
  nose kinetic   EPS    =         0.014888
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342829 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.6023
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        803.98        794.73

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1195: real time    6.5511


--------------------------------------- Iteration   1991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6150: real time    1.6153
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7908: real time    1.8338

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1673274E-01  (-0.1176799E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0584251 magnetization 

  free energy =  -0.461843029683E+03  energy without entropy=  -0.461589625760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0740: real time    1.0742
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2556: real time    1.2888

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9709034E-05  (-0.9704735E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0584365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6745
  0.6745

  free energy =  -0.461843039392E+03  energy without entropy=  -0.461589642426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9646: real time    0.9650
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0878: real time    1.1076

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7636254E-07  (-0.1656857E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0584365 magnetization 

  free energy =  -0.461843039468E+03  energy without entropy=  -0.461589636905E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2280
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.43402  -627.72363  -629.60863    -1.57376    -1.86847    -1.06686
  Hartree     5.83862     5.30496     2.94007    -0.29965    -0.19281     0.70343
  E(xc)    -439.44850  -439.42013  -439.41930    -0.04696     0.02023     0.01251
  Local      19.93461    21.80344    27.43980     0.05520     0.64839    -1.45451
  n-local   376.56084   376.56084   376.56084     0.00000     0.00000     0.00000
  augment    17.12631    17.12631    17.12631     0.00000     0.00000     0.00000
  Kinetic   622.56161   621.01778   619.50962     1.19082    -0.58002    -0.30678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22798     6.75807     6.63721    -0.67434    -1.97268    -2.11221
  in kB       3.21158     2.12203     2.08408    -0.21174    -0.61942    -0.66323
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.42 kB
  Total+kin.     5.259       3.902       4.105      -0.094      -0.704      -0.692


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.84303947 eV

  energy  without entropy=     -461.58963691  energy(sigma->0) =     -461.71633819
 
 d Force =-0.1673713E-01[-0.333E-01,-0.142E-03]  d Energy =-0.1672306E-01-0.141E-04
 d Force = 0.3156815E-01[-0.581E-02, 0.689E-01]  d Ewald  = 0.3157008E-01-0.193E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.843039  see above
  kinetic energy EKIN   =         9.263073
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.80 K)
  nose potential ES     =        -8.774301
  nose kinetic   EPS    =         0.012023
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342244 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3743: real time    0.6088
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        804.61        794.38

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1066: real time    6.5636


--------------------------------------- Iteration   1992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5820: real time    1.5825
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7580: real time    1.8034

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1781627E-01  (-0.1170639E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0584996 magnetization 

  free energy =  -0.461825223118E+03  energy without entropy=  -0.461571571093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1158: real time    0.1367
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2665: real time    1.2907

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8515649E-05  (-0.8509307E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0585107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.6755

  free energy =  -0.461825231633E+03  energy without entropy=  -0.461571573819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9376: real time    0.9380
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0613: real time    1.0791

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6896789E-07  (-0.1555473E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0585107 magnetization 

  free energy =  -0.461825231702E+03  energy without entropy=  -0.461571579120E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3357: real time    0.3362
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.37815  -627.88217  -629.53210    -1.55618    -1.95518    -1.08290
  Hartree     5.86323     5.20537     2.97122    -0.29660    -0.18308     0.67565
  E(xc)    -439.45078  -439.41983  -439.42483    -0.04834     0.02021     0.01253
  Local      19.86938    22.06322    27.31063     0.00643     0.59542    -1.35394
  n-local   376.57820   376.57820   376.57820     0.00000     0.00000     0.00000
  augment    17.12689    17.12689    17.12689     0.00000     0.00000     0.00000
  Kinetic   622.56652   620.97957   619.56970     1.21434    -0.60963    -0.28026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26380     6.73977     6.68823    -0.68035    -2.13226    -2.02893
  in kB       3.22283     2.11628     2.10010    -0.21363    -0.66953    -0.63708
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.41 kB
  Total+kin.     5.261       3.865       4.104      -0.091      -0.742      -0.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.82523170 eV

  energy  without entropy=     -461.57157912  energy(sigma->0) =     -461.69840541
 
 d Force =-0.1783951E-01[-0.342E-01,-0.143E-02]  d Energy =-0.1780777E-01-0.317E-04
 d Force = 0.2611861E-01[-0.110E-01, 0.632E-01]  d Ewald  = 0.2612138E-01-0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.825232  see above
  kinetic energy EKIN   =         9.178087
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.16 K)
  nose potential ES     =        -8.703439
  nose kinetic   EPS    =         0.008853
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341731 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5906
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        804.53        793.55

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0848: real time    6.5017


--------------------------------------- Iteration   1993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1271
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5786: real time    1.5791
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7546: real time    1.8021

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1847733E-01  (-0.1248844E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0585887 magnetization 

  free energy =  -0.461806754308E+03  energy without entropy=  -0.461552885328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0589: real time    1.0602
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2394: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1145616E-04  (-0.1143162E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0586043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7017
  0.7017

  free energy =  -0.461806765764E+03  energy without entropy=  -0.461552906290E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1100
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9522: real time    0.9530
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0770: real time    1.0918

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8612324E-07  (-0.1827225E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0586043 magnetization 

  free energy =  -0.461806765850E+03  energy without entropy=  -0.461552899264E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.33435  -628.03430  -629.44517    -1.53926    -2.04325    -1.09635
  Hartree     5.88457     5.10657     3.00864    -0.29245    -0.17437     0.64397
  E(xc)    -439.45441  -439.42090  -439.43010    -0.04931     0.02022     0.01257
  Local      19.81699    22.31631    27.16367    -0.04093     0.54517    -1.24486
  n-local   376.59695   376.59695   376.59695     0.00000     0.00000     0.00000
  augment    17.12763    17.12763    17.12763     0.00000     0.00000     0.00000
  Kinetic   622.56722   620.94626   619.63584     1.23101    -0.63885    -0.25329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29312     6.72703     6.74598    -0.69094    -2.29108    -1.93796
  in kB       3.23203     2.11228     2.11823    -0.21696    -0.71940    -0.60852
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.40 kB
  Total+kin.     5.263       3.833       4.108      -0.091      -0.780      -0.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80676585 eV

  energy  without entropy=     -461.55289926  energy(sigma->0) =     -461.67983256
 
 d Force =-0.1846346E-01[-0.347E-01,-0.223E-02]  d Energy =-0.1846585E-01 0.239E-05
 d Force = 0.2140826E-01[-0.154E-01, 0.583E-01]  d Ewald  = 0.2141170E-01-0.344E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.806766  see above
  kinetic energy EKIN   =         9.104149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.86 K)
  nose potential ES     =        -8.644366
  nose kinetic   EPS    =         0.005729
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341254 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3737: real time    0.5744
    FEWALD:  cpu time    0.0230: real time    0.0236

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        805.12        793.63

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0475: real time    6.4509


--------------------------------------- Iteration   1994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1240
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    1.5859: real time    1.5864
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7612: real time    1.8055

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1866265E-01  (-0.1184654E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0587014 magnetization 

  free energy =  -0.461788103118E+03  energy without entropy=  -0.461534053147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0680: real time    1.0683
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1000913E-04  (-0.1001838E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0587122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.461788113128E+03  energy without entropy=  -0.461534057554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1131
    SETDIJ:  cpu time    0.0258: real time    0.0265
     EDDAV:  cpu time    0.9595: real time    0.9602
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0830: real time    1.1037

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8645475E-07  (-0.1596768E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0587122 magnetization 

  free energy =  -0.461788113214E+03  energy without entropy=  -0.461534063474E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2959
    FORHAR:  cpu time    0.2259: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.30296  -628.17918  -629.34902    -1.52343    -2.13209    -1.10711
  Hartree     5.90249     5.00900     3.05266    -0.28723    -0.16699     0.60854
  E(xc)    -439.45960  -439.42267  -439.43515    -0.04998     0.02029     0.01267
  Local      19.77802    22.56165    26.99978    -0.08664     0.49876    -1.12818
  n-local   376.61882   376.61882   376.61882     0.00000     0.00000     0.00000
  augment    17.12850    17.12850    17.12850     0.00000     0.00000     0.00000
  Kinetic   622.56302   620.91786   619.70790     1.24107    -0.66784    -0.22601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31680     6.72249     6.81199    -0.70621    -2.44786    -1.84009
  in kB       3.23947     2.11086     2.13896    -0.22175    -0.76863    -0.57779
  external pressure =        2.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.40 kB
  Total+kin.     5.264       3.807       4.117      -0.092      -0.818      -0.633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78811321 eV

  energy  without entropy=     -461.53406347  energy(sigma->0) =     -461.66108834
 
 d Force =-0.1867075E-01[-0.348E-01,-0.257E-02]  d Energy =-0.1865264E-01-0.181E-04
 d Force = 0.1734435E-01[-0.193E-01, 0.540E-01]  d Ewald  = 0.1734813E-01-0.378E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.788113  see above
  kinetic energy EKIN   =         9.043128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.97 K)
  nose potential ES     =        -8.598906
  nose kinetic   EPS    =         0.003012
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340879 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3753: real time    0.5942
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        804.88        793.67

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0732: real time    6.5075


--------------------------------------- Iteration   1995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5824: real time    1.5830
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7583: real time    1.8003

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1849650E-01  (-0.1058280E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0588279 magnetization 

  free energy =  -0.461769616631E+03  energy without entropy=  -0.461515391136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0451: real time    1.0456
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0602: real time    0.0611
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2313: real time    1.2561

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7272497E-05  (-0.7263592E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0588316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718

  free energy =  -0.461769623903E+03  energy without entropy=  -0.461515407391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1096
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8761: real time    0.8763
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0016: real time    1.0151

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3161949E-07  (-0.1301764E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0588316 magnetization 

  free energy =  -0.461769623935E+03  energy without entropy=  -0.461515400694E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3390
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2911: real time    0.2914
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.28415  -628.31601  -629.24483    -1.50908    -2.22111    -1.11512
  Hartree     5.91659     4.91278     3.10230    -0.28107    -0.16113     0.56969
  E(xc)    -439.46629  -439.42446  -439.44021    -0.05038     0.02046     0.01283
  Local      19.75308    22.79849    26.82119    -0.13015     0.45721    -1.00490
  n-local   376.64258   376.64258   376.64258     0.00000     0.00000     0.00000
  augment    17.12946    17.12946    17.12946     0.00000     0.00000     0.00000
  Kinetic   622.55339   620.89439   619.78523     1.24410    -0.69660    -0.19869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33316     6.72574     6.88422    -0.72659    -2.60117    -1.73619
  in kB       3.24461     2.11188     2.16164    -0.22815    -0.81676    -0.54516
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.39 kB
  Total+kin.     5.265       3.786       4.131      -0.095      -0.854      -0.609


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76962393 eV

  energy  without entropy=     -461.51540069  energy(sigma->0) =     -461.64251231
 
 d Force =-0.1849234E-01[-0.344E-01,-0.254E-02]  d Energy =-0.1848928E-01-0.306E-05
 d Force = 0.1382075E-01[-0.227E-01, 0.504E-01]  d Ewald  = 0.1382524E-01-0.449E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2168


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.769624  see above
  kinetic energy EKIN   =         8.996572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.52 K)
  nose potential ES     =        -8.568565
  nose kinetic   EPS    =         0.001034
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340583 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.6094
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        804.53        794.10

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9823: real time    6.4175


--------------------------------------- Iteration   1996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5604: real time    1.5607
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7368: real time    1.7809

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1799813E-01  (-0.9681039E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0589492 magnetization 

  free energy =  -0.461751625771E+03  energy without entropy=  -0.461497232141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0628: real time    1.0634
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2550: real time    1.2754

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8082779E-05  (-0.8089497E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0589504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668

  free energy =  -0.461751633854E+03  energy without entropy=  -0.461497235273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0766: real time    1.0768
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1999: real time    1.2169

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8499865E-07  (-0.1454147E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0589504 magnetization 

  free energy =  -0.461751633939E+03  energy without entropy=  -0.461497240814E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3356
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.27795  -628.44407  -629.13370    -1.49658    -2.30969    -1.12039
  Hartree     5.92689     4.81840     3.15773    -0.27400    -0.15696     0.52766
  E(xc)    -439.47412  -439.42587  -439.44547    -0.05057     0.02073     0.01304
  Local      19.74208    23.02591    26.62890    -0.17131     0.42139    -0.87602
  n-local   376.66776   376.66776   376.66776     0.00000     0.00000     0.00000
  augment    17.13043    17.13043    17.13043     0.00000     0.00000     0.00000
  Kinetic   622.53819   620.87558   619.86738     1.24045    -0.72518    -0.17148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.34180     6.73665     6.96154    -0.75201    -2.74970    -1.62720
  in kB       3.24732     2.11531     2.18592    -0.23613    -0.86340    -0.51094
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.40 kB
  Total+kin.     5.267       3.772       4.150      -0.101      -0.890      -0.584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75163394 eV

  energy  without entropy=     -461.49724081  energy(sigma->0) =     -461.62443738
 
 d Force =-0.1801196E-01[-0.339E-01,-0.213E-02]  d Energy =-0.1799000E-01-0.220E-04
 d Force = 0.1071255E-01[-0.257E-01, 0.472E-01]  d Ewald  = 0.1071734E-01-0.478E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.751634  see above
  kinetic energy EKIN   =         8.965655
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.56 K)
  nose potential ES     =        -8.554494
  nose kinetic   EPS    =         0.000065
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340407 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5778
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        803.83        794.34

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1934: real time    6.5821


--------------------------------------- Iteration   1997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1238
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5852: real time    1.5858
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7616: real time    1.8052

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1742888E-01  (-0.9629221E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0590743 magnetization 

  free energy =  -0.461734204969E+03  energy without entropy=  -0.461479619174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1052: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2581: real time    1.2745

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8959565E-05  (-0.8937673E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0590790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521

  free energy =  -0.461734213928E+03  energy without entropy=  -0.461479639831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9422: real time    0.9426
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0707: real time    1.0863

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5317315E-07  (-0.1552205E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0590790 magnetization 

  free energy =  -0.461734213982E+03  energy without entropy=  -0.461479632046E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.28424  -628.56268  -629.01667    -1.48625    -2.39725    -1.12301
  Hartree     5.93317     4.72608     3.21800    -0.26618    -0.15446     0.48281
  E(xc)    -439.48244  -439.42700  -439.45096    -0.05052     0.02110     0.01325
  Local      19.74495    23.24330    26.42511    -0.20970     0.39207    -0.74240
  n-local   376.69447   376.69447   376.69447     0.00000     0.00000     0.00000
  augment    17.13149    17.13149    17.13149     0.00000     0.00000     0.00000
  Kinetic   622.51795   620.86120   619.95386     1.22992    -0.75364    -0.14468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.34385     6.75537     7.04381    -0.78273    -2.89218    -1.51401
  in kB       3.24796     2.12118     2.21175    -0.24578    -0.90814    -0.47540
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.40 kB
  Total+kin.     5.269       3.765       4.173      -0.109      -0.923      -0.558


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73421398 eV

  energy  without entropy=     -461.47963205  energy(sigma->0) =     -461.60692301
 
 d Force =-0.1741144E-01[-0.333E-01,-0.150E-02]  d Energy =-0.1741996E-01 0.852E-05
 d Force = 0.7880936E-02[-0.286E-01, 0.443E-01]  d Ewald  = 0.7886083E-02-0.515E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.734214  see above
  kinetic energy EKIN   =         8.951074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.11 K)
  nose potential ES     =        -8.557454
  nose kinetic   EPS    =         0.000285
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340308 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6189
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        803.28        794.53

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0944: real time    6.5379


--------------------------------------- Iteration   1998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1226
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5718: real time    1.5722
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7482: real time    1.7906

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1673129E-01  (-0.9921548E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0592108 magnetization 

  free energy =  -0.461717482637E+03  energy without entropy=  -0.461462686105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1292
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0482: real time    1.0486
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2729

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1022638E-04  (-0.1022800E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0592120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6971
  0.6971

  free energy =  -0.461717492863E+03  energy without entropy=  -0.461462692100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.9406: real time    0.9411
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0692: real time    1.0864

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9908081E-07  (-0.1621194E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0592120 magnetization 

  free energy =  -0.461717492963E+03  energy without entropy=  -0.461462697880E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.30278  -628.67124  -628.89475    -1.47839    -2.48321    -1.12310
  Hartree     5.93561     4.63621     3.28324    -0.25767    -0.15396     0.43535
  E(xc)    -439.49065  -439.42852  -439.45653    -0.05021     0.02154     0.01345
  Local      19.76109    23.45014    26.21062    -0.24514     0.37021    -0.60490
  n-local   376.71855   376.71855   376.71855     0.00000     0.00000     0.00000
  augment    17.13258    17.13258    17.13258     0.00000     0.00000     0.00000
  Kinetic   622.49281   620.85052   620.04469     1.21270    -0.78190    -0.11839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33572     6.77674     7.12691    -0.81871    -3.02732    -1.39758
  in kB       3.24541     2.12789     2.23784    -0.25708    -0.95058    -0.43884
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.41 kB
  Total+kin.     5.271       3.762       4.200      -0.118      -0.955      -0.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71749296 eV

  energy  without entropy=     -461.46269788  energy(sigma->0) =     -461.59009542
 
 d Force =-0.1673967E-01[-0.326E-01,-0.873E-03]  d Energy =-0.1672102E-01-0.186E-04
 d Force = 0.5162285E-02[-0.313E-01, 0.417E-01]  d Ewald  = 0.5167693E-02-0.541E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.717493  see above
  kinetic energy EKIN   =         8.953188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.17 K)
  nose potential ES     =        -8.577806
  nose kinetic   EPS    =         0.001766
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340345 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3759: real time    0.6096
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        802.77        794.06

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0383: real time    6.4784


--------------------------------------- Iteration   1999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5939: real time    1.5942
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7688: real time    1.8120

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1609942E-01  (-0.9929991E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0593470 magnetization 

  free energy =  -0.461701393442E+03  energy without entropy=  -0.461446338686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1159
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0442: real time    1.0446
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2308: real time    1.2535

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1238522E-04  (-0.1237513E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0593507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6831
  0.6831

  free energy =  -0.461701405827E+03  energy without entropy=  -0.461446360509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9709: real time    0.9713
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0836: real time    1.1078

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1201074E-06  (-0.1954015E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0593507 magnetization 

  free energy =  -0.461701405947E+03  energy without entropy=  -0.461446353438E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0652
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.33317  -628.76917  -628.76884    -1.47326    -2.56703    -1.12083
  Hartree     5.93390     4.54901     3.35255    -0.24863    -0.15532     0.38567
  E(xc)    -439.49819  -439.43146  -439.46191    -0.04961     0.02203     0.01360
  Local      19.79027    23.64605    25.98734    -0.27716     0.35629    -0.46441
  n-local   376.73580   376.73580   376.73580     0.00000     0.00000     0.00000
  augment    17.13373    17.13373    17.13373     0.00000     0.00000     0.00000
  Kinetic   622.46305   620.84291   620.13982     1.18866    -0.81008    -0.09295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31390     6.79537     7.20699    -0.86001    -3.15411    -1.27892
  in kB       3.23856     2.13374     2.26299    -0.27004    -0.99039    -0.40158
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.42 kB
  Total+kin.     5.271       3.763       4.229      -0.130      -0.986      -0.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.70140595 eV

  energy  without entropy=     -461.44635344  energy(sigma->0) =     -461.57387969
 
 d Force =-0.1606230E-01[-0.320E-01,-0.110E-03]  d Energy =-0.1608702E-01 0.247E-04
 d Force = 0.2412414E-02[-0.342E-01, 0.391E-01]  d Ewald  = 0.2418186E-02-0.577E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.701406  see above
  kinetic energy EKIN   =         8.971995
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.76 K)
  nose potential ES     =        -8.615498
  nose kinetic   EPS    =         0.004462
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340446 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6181
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.09 KBytes
  max/ min on nodes  :        802.70        794.65

    ORTHCH:  cpu time    0.1026: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0709: real time    6.5159


--------------------------------------- Iteration   2000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1247
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5822: real time    1.5825
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7580: real time    1.8024

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1544193E-01  (-0.9139000E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0594900 magnetization 

  free energy =  -0.461685963896E+03  energy without entropy=  -0.461430609983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0508: real time    1.0510
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2592

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1011977E-04  (-0.1014166E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0594830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7514
  0.7514

  free energy =  -0.461685974016E+03  energy without entropy=  -0.461430613558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0728: real time    1.0732
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2025: real time    1.2193

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1085359E-06  (-0.1749729E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0594830 magnetization 

  free energy =  -0.461685974124E+03  energy without entropy=  -0.461430620433E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.37491  -628.85599  -628.63976    -1.47108    -2.64818    -1.11641
  Hartree     5.92873     4.46492     3.42609    -0.23917    -0.15887     0.33388
  E(xc)    -439.50475  -439.43683  -439.46699    -0.04875     0.02257     0.01370
  Local      19.83102    23.83051    25.75601    -0.30553     0.35111    -0.32169
  n-local   376.75836   376.75836   376.75836     0.00000     0.00000     0.00000
  augment    17.13481    17.13481    17.13481     0.00000     0.00000     0.00000
  Kinetic   622.42918   620.83742   620.23926     1.15810    -0.83787    -0.06848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29094     6.82171     7.29628    -0.90643    -3.27125    -1.15900
  in kB       3.23135     2.14201     2.29103    -0.28462    -1.02717    -0.36393
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.44 kB
  Total+kin.     5.275       3.771       4.264      -0.143      -1.013      -0.473


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68597412 eV

  energy  without entropy=     -461.43062043  energy(sigma->0) =     -461.55829728
 
 d Force =-0.1548603E-01[-0.315E-01, 0.519E-03]  d Energy =-0.1543182E-01-0.542E-04
 d Force =-0.5240292E-03[-0.374E-01, 0.363E-01]  d Ewald  =-0.5180525E-03-0.598E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.685974  see above
  kinetic energy EKIN   =         9.007097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.85 K)
  nose potential ES     =        -8.670065
  nose kinetic   EPS    =         0.008210
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340732 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3748: real time    0.6103
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        802.54        795.00

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1917: real time    6.6202


--------------------------------------- Iteration   2001(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6050: real time    1.6054
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7800: real time    1.8200

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1512531E-01  (-0.9615618E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0596221 magnetization 

  free energy =  -0.461670848702E+03  energy without entropy=  -0.461415133780E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2001(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1114
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0462: real time    1.0467
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2344: real time    1.2519

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1195635E-04  (-0.1193758E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0596200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  0.7060

  free energy =  -0.461670860659E+03  energy without entropy=  -0.461415156039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2001(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1080
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9754: real time    0.9758
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0977: real time    1.1125

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1169333E-06  (-0.1972972E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0596200 magnetization 

  free energy =  -0.461670860776E+03  energy without entropy=  -0.461415148781E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.42738  -628.93123  -628.50825    -1.47204    -2.72619    -1.11006
  Hartree     5.91969     4.38427     3.50289    -0.22947    -0.16451     0.28050
  E(xc)    -439.51006  -439.44518  -439.47186    -0.04762     0.02314     0.01378
  Local      19.88304    24.00283    25.51858    -0.32986     0.35501    -0.17769
  n-local   376.78518   376.78518   376.78518     0.00000     0.00000     0.00000
  augment    17.13594    17.13594    17.13594     0.00000     0.00000     0.00000
  Kinetic   622.39192   620.83379   620.34285     1.12095    -0.86515    -0.04541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26684     6.85411     7.39384    -0.95804    -3.37770    -1.03889
  in kB       3.22378     2.15219     2.32166    -0.30082    -1.06060    -0.32621
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.46 kB
  Total+kin.     5.281       3.784       4.305      -0.158      -1.039      -0.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67086078 eV

  energy  without entropy=     -461.41514878  energy(sigma->0) =     -461.54300478
 
 d Force =-0.1511000E-01[-0.313E-01, 0.107E-02]  d Energy =-0.1511335E-01 0.335E-05
 d Force =-0.3798883E-02[-0.409E-01, 0.333E-01]  d Ewald  =-0.3792824E-02-0.606E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.670861  see above
  kinetic energy EKIN   =         9.057699
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.42 K)
  nose potential ES     =        -8.740641
  nose kinetic   EPS    =         0.012744
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341059 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3739: real time    0.5784
    FEWALD:  cpu time    0.0229: real time    0.0234

 real space projection operators:
  total allocation   :       6396.52 KBytes
  max/ min on nodes  :        802.66        795.66

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0827: real time    6.4795


--------------------------------------- Iteration   2002(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5841: real time    1.5844
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7601: real time    1.8022

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1511055E-01  (-0.9199431E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0597763 magnetization 

  free energy =  -0.461655750109E+03  energy without entropy=  -0.461399629609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2002(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7799552E-05  (-0.7779251E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0597695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  0.7517

  free energy =  -0.461655757908E+03  energy without entropy=  -0.461399630993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2002(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9553: real time    0.9555
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0782: real time    1.0959

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.5835363E-07  (-0.1394603E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0597695 magnetization 

  free energy =  -0.461655757966E+03  energy without entropy=  -0.461399637811E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2137: real time    0.2138
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.48986  -628.99451  -628.37494    -1.47629    -2.80061    -1.10204
  Hartree     5.90730     4.30741     3.58320    -0.21953    -0.17237     0.22571
  E(xc)    -439.51409  -439.45642  -439.47699    -0.04625     0.02375     0.01383
  Local      19.94497    24.16232    25.27580    -0.34998     0.36841    -0.03319
  n-local   376.80967   376.80967   376.80967     0.00000     0.00000     0.00000
  augment    17.13717    17.13717    17.13717     0.00000     0.00000     0.00000
  Kinetic   622.35172   620.83171   620.45064     1.07742    -0.89153    -0.02386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23539     6.88586     7.49305    -1.01463    -3.47235    -0.91954
  in kB       3.21391     2.16216     2.35282    -0.31859    -1.09032    -0.28873
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.48 kB
  Total+kin.     5.287       3.801       4.349      -0.175      -1.062      -0.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65575797 eV

  energy  without entropy=     -461.39963781  energy(sigma->0) =     -461.52769789
 
 d Force =-0.1509191E-01[-0.315E-01, 0.128E-02]  d Energy =-0.1510281E-01 0.109E-04
 d Force =-0.7554492E-02[-0.450E-01, 0.299E-01]  d Ewald  =-0.7548258E-02-0.623E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.655758  see above
  kinetic energy EKIN   =         9.122549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.43 K)
  nose potential ES     =        -8.825977
  nose kinetic   EPS    =         0.017719
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341467 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.5759
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6395.08 KBytes
  max/ min on nodes  :        801.95        796.17

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0626: real time    6.4577


--------------------------------------- Iteration   2003(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5593: real time    1.5597
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7351: real time    1.7727

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1536888E-01  (-0.9236503E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0599346 magnetization 

  free energy =  -0.461640389024E+03  energy without entropy=  -0.461383803410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2003(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0618: real time    1.0621
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8901965E-05  (-0.8896425E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0599227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  0.7243

  free energy =  -0.461640397926E+03  energy without entropy=  -0.461383819870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2003(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9404: real time    0.9408
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0711: real time    1.0881

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8440111E-07  (-0.1437327E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0599227 magnetization 

  free energy =  -0.461640398011E+03  energy without entropy=  -0.461383814105E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3339: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.56150  -629.04551  -628.24037    -1.48396    -2.87104    -1.09261
  Hartree     5.89153     4.23481     3.66590    -0.20958    -0.18252     0.16993
  E(xc)    -439.51706  -439.46976  -439.48295    -0.04460     0.02444     0.01390
  Local      20.01591    24.30797    25.02983    -0.36538     0.39163     0.11100
  n-local   376.83124   376.83124   376.83124     0.00000     0.00000     0.00000
  augment    17.13843    17.13843    17.13843     0.00000     0.00000     0.00000
  Kinetic   622.30937   620.83102   620.56193     1.02748    -0.91679    -0.00425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19641     6.91672     7.59252    -1.07604    -3.55428    -0.80203
  in kB       3.20167     2.17185     2.38405    -0.33788    -1.11604    -0.25184
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.50 kB
  Total+kin.     5.293       3.822       4.396      -0.194      -1.081      -0.385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64039801 eV

  energy  without entropy=     -461.38381411  energy(sigma->0) =     -461.51210606
 
 d Force =-0.1540113E-01[-0.319E-01, 0.111E-02]  d Energy =-0.1535996E-01-0.412E-04
 d Force =-0.1192739E-01[-0.497E-01, 0.259E-01]  d Ewald  =-0.1192107E-01-0.632E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.640398  see above
  kinetic energy EKIN   =         9.200128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.84 K)
  nose potential ES     =        -8.924473
  nose kinetic   EPS    =         0.022738
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342005 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5694
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6395.59 KBytes
  max/ min on nodes  :        802.66        796.60

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0497: real time    6.4126


--------------------------------------- Iteration   2004(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5693: real time    1.5695
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7448: real time    1.7853

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1608257E-01  (-0.8864617E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0600926 magnetization 

  free energy =  -0.461624315361E+03  energy without entropy=  -0.461367228440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2004(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7110516E-05  (-0.7089413E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0600838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  0.7706

  free energy =  -0.461624322471E+03  energy without entropy=  -0.461367228691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2004(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1092
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9734: real time    0.9736
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0958: real time    1.1114

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3274954E-07  (-0.1271674E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0600838 magnetization 

  free energy =  -0.461624322504E+03  energy without entropy=  -0.461367235211E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2279
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.64140  -629.08401  -628.10496    -1.49513    -2.93712    -1.08204
  Hartree     5.87299     4.16666     3.75146    -0.19976    -0.19499     0.11342
  E(xc)    -439.51945  -439.48401  -439.49017    -0.04268     0.02519     0.01402
  Local      20.09426    24.43912    24.78114    -0.37568     0.42478     0.25399
  n-local   376.85769   376.85769   376.85769     0.00000     0.00000     0.00000
  augment    17.13977    17.13977    17.13977     0.00000     0.00000     0.00000
  Kinetic   622.26547   620.83170   620.67658     0.97144    -0.94050     0.01326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.15784     6.95543     7.70001    -1.14181    -3.62264    -0.68735
  in kB       3.18956     2.18400     2.41780    -0.35853    -1.13751    -0.21583
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.53 kB
  Total+kin.     5.302       3.848       4.447      -0.214      -1.098      -0.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62432250 eV

  energy  without entropy=     -461.36723521  energy(sigma->0) =     -461.49577886
 
 d Force =-0.1609314E-01[-0.329E-01, 0.665E-03]  d Energy =-0.1607551E-01-0.176E-04
 d Force =-0.1702158E-01[-0.553E-01, 0.212E-01]  d Ewald  =-0.1701497E-01-0.662E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.624323  see above
  kinetic energy EKIN   =         9.288560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.59 K)
  nose potential ES     =        -9.034213
  nose kinetic   EPS    =         0.027392
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342584 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5724
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        802.38        797.38

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0657: real time    6.4462


--------------------------------------- Iteration   2005(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5398: real time    1.5401
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7158: real time    1.7578

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1720138E-01  (-0.8409880E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0602620 magnetization 

  free energy =  -0.461607121090E+03  energy without entropy=  -0.461349492277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2005(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1248
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2394: real time    1.2775

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7113361E-05  (-0.7088888E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0602514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  0.6225

  free energy =  -0.461607128203E+03  energy without entropy=  -0.461349508446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2005(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8843: real time    0.8845
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9982: real time    1.0248

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4672665E-07  (-0.1299764E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0602514 magnetization 

  free energy =  -0.461607128250E+03  energy without entropy=  -0.461349502268E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.72851  -629.10989  -627.96905    -1.50985    -2.99854    -1.07062
  Hartree     5.85171     4.10355     3.83879    -0.19021    -0.20950     0.05660
  E(xc)    -439.52188  -439.49788  -439.49872    -0.04047     0.02599     0.01423
  Local      20.17898    24.55460    24.53172    -0.38058     0.46763     0.39494
  n-local   376.89038   376.89038   376.89038     0.00000     0.00000     0.00000
  augment    17.14112    17.14112    17.14112     0.00000     0.00000     0.00000
  Kinetic   622.22077   620.83382   620.79394     0.90944    -0.96244     0.02820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12108     7.00420     7.81668    -1.21167    -3.67686    -0.57666
  in kB       3.17801     2.19932     2.45443    -0.38046    -1.15453    -0.18107
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.57 kB
  Total+kin.     5.313       3.881       4.503      -0.236      -1.112      -0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60712825 eV

  energy  without entropy=     -461.34950227  energy(sigma->0) =     -461.47831526
 
 d Force =-0.1722023E-01[-0.342E-01,-0.277E-03]  d Energy =-0.1719425E-01-0.260E-04
 d Force =-0.2292404E-01[-0.616E-01, 0.158E-01]  d Ewald  =-0.2291732E-01-0.673E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.607128  see above
  kinetic energy EKIN   =         9.385629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.61 K)
  nose potential ES     =        -9.153016
  nose kinetic   EPS    =         0.031296
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343219 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5813
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.66        797.54

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9380: real time    6.3601


--------------------------------------- Iteration   2006(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5837: real time    1.5839
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7593: real time    1.7984

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1876121E-01  (-0.8692633E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604298 magnetization 

  free energy =  -0.461588366991E+03  energy without entropy=  -0.461330188412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2006(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0484: real time    1.0487
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0591
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2607

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1003642E-04  (-0.1001942E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398

  free energy =  -0.461588377028E+03  energy without entropy=  -0.461330190877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2006(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9450: real time    0.9453
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0610: real time    1.0841

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8266898E-07  (-0.1631795E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604197 magnetization 

  free energy =  -0.461588377110E+03  energy without entropy=  -0.461330196566E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.82175  -629.12313  -627.83288    -1.52812    -3.05503    -1.05862
  Hartree     5.82823     4.04564     3.92806    -0.18099    -0.22620    -0.00016
  E(xc)    -439.52492  -439.51043  -439.50844    -0.03801     0.02682     0.01449
  Local      20.26857    24.65372    24.28221    -0.37981     0.52028     0.53289
  n-local   376.92178   376.92178   376.92178     0.00000     0.00000     0.00000
  augment    17.14247    17.14247    17.14247     0.00000     0.00000     0.00000
  Kinetic   622.17574   620.83759   620.91344     0.84163    -0.98200     0.04038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07863     7.05613     7.93514    -1.28531    -3.71613    -0.47103
  in kB       3.16468     2.21562     2.49163    -0.40359    -1.16686    -0.14790
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.60 kB
  Total+kin.     5.324       3.917       4.559      -0.259      -1.123      -0.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58837711 eV

  energy  without entropy=     -461.33019657  energy(sigma->0) =     -461.45928684
 
 d Force =-0.1876272E-01[-0.359E-01,-0.159E-02]  d Energy =-0.1875114E-01-0.116E-04
 d Force =-0.2969521E-01[-0.689E-01, 0.951E-02]  d Ewald  =-0.2968852E-01-0.669E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.588377  see above
  kinetic energy EKIN   =         9.488865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.81 K)
  nose potential ES     =        -9.278484
  nose kinetic   EPS    =         0.034125
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343872 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5812
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        802.38        797.34

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0435: real time    6.4386


--------------------------------------- Iteration   2007(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5744: real time    1.5747
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7499: real time    1.7910

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2083824E-01  (-0.8261642E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0606059 magnetization 

  free energy =  -0.461567538787E+03  energy without entropy=  -0.461308801218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2007(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1242
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0894: real time    1.0896
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2851: real time    1.3068

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6539653E-05  (-0.6521533E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0605937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  0.7365

  free energy =  -0.461567545326E+03  energy without entropy=  -0.461308812064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2007(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1106
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.9620: real time    0.9627
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0708: real time    1.1027

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4547746E-07  (-0.1101908E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0605937 magnetization 

  free energy =  -0.461567545372E+03  energy without entropy=  -0.461308807863E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.91996  -629.12386  -627.69659    -1.54992    -3.10638    -1.04630
  Hartree     5.80271     3.99368     4.01844    -0.17232    -0.24496    -0.05651
  E(xc)    -439.52896  -439.52113  -439.51920    -0.03534     0.02765     0.01474
  Local      20.36160    24.73528    24.03423    -0.37307     0.58243     0.66706
  n-local   376.94958   376.94958   376.94958     0.00000     0.00000     0.00000
  augment    17.14384    17.14384    17.14384     0.00000     0.00000     0.00000
  Kinetic   622.13168   620.84338   621.03424     0.76838    -0.99902     0.04937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02900     7.10928     8.05305    -1.36228    -3.74029    -0.37163
  in kB       3.14910     2.23231     2.52865    -0.42776    -1.17445    -0.11669
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.63 kB
  Total+kin.     5.332       3.956       4.616      -0.284      -1.130      -0.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56754537 eV

  energy  without entropy=     -461.30880786  energy(sigma->0) =     -461.43817662
 
 d Force =-0.2085087E-01[-0.383E-01,-0.335E-02]  d Energy =-0.2083174E-01-0.191E-04
 d Force =-0.3736749E-01[-0.771E-01, 0.235E-02]  d Ewald  =-0.3736071E-01-0.679E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2206


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.567545  see above
  kinetic energy EKIN   =         9.595424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.12 K)
  nose potential ES     =        -9.408072
  nose kinetic   EPS    =         0.035647
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344547 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6276
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        802.34        798.52

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0983: real time    6.5700


--------------------------------------- Iteration   2008(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1229
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5534: real time    1.5536
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7282: real time    1.7722

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2347704E-01  (-0.8488900E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0607908 magnetization 

  free energy =  -0.461544068282E+03  energy without entropy=  -0.461284797178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2008(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0701: real time    1.0705
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2893

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8554817E-05  (-0.8527551E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0607786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672

  free energy =  -0.461544076837E+03  energy without entropy=  -0.461284798884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2008(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9860: real time    0.9863
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1124: real time    1.1291

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9261657E-07  (-0.1568793E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0607786 magnetization 

  free energy =  -0.461544076930E+03  energy without entropy=  -0.461284803986E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02191  -629.11232  -627.56024    -1.57517    -3.15241    -1.03390
  Hartree     5.77606     3.94762     4.11009    -0.16420    -0.26571    -0.11203
  E(xc)    -439.53417  -439.52997  -439.53117    -0.03249     0.02845     0.01496
  Local      20.45594    24.79906    23.78835    -0.36023     0.65367     0.79644
  n-local   376.98311   376.98311   376.98311     0.00000     0.00000     0.00000
  augment    17.14530    17.14530    17.14530     0.00000     0.00000     0.00000
  Kinetic   622.08945   620.85176   621.15554     0.68989    -1.01301     0.05509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98229     7.17306     8.17948    -1.44221    -3.74901    -0.27943
  in kB       3.13443     2.25234     2.56835    -0.45285    -1.17719    -0.08774
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.67 kB
  Total+kin.     5.342       4.000       4.676      -0.310      -1.134      -0.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54407693 eV

  energy  without entropy=     -461.28480399  energy(sigma->0) =     -461.41444046
 
 d Force =-0.2348172E-01[-0.412E-01,-0.575E-02]  d Energy =-0.2346844E-01-0.133E-04
 d Force =-0.4594588E-01[-0.862E-01,-0.572E-02]  d Ewald  =-0.4593910E-01-0.678E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.544077  see above
  kinetic energy EKIN   =         9.702271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.44 K)
  nose potential ES     =        -9.539148
  nose kinetic   EPS    =         0.035745
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345209 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.6417
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.19        798.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0919: real time    6.5606


--------------------------------------- Iteration   2009(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1248
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5725: real time    1.5728
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7478: real time    1.7923

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2655375E-01  (-0.9237503E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0609804 magnetization 

  free energy =  -0.461517523084E+03  energy without entropy=  -0.461257747041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2009(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1093
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2343: real time    1.2524

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1189219E-04  (-0.1187064E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0609675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.461517534977E+03  energy without entropy=  -0.461257763969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2009(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9674: real time    0.9678
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0855: real time    1.1083

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1209983E-06  (-0.1929137E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0609675 magnetization 

  free energy =  -0.461517535098E+03  energy without entropy=  -0.461257759510E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.12633  -629.08894  -627.42382    -1.60377    -3.19299    -1.02164
  Hartree     5.74821     3.90832     4.20182    -0.15679    -0.28828    -0.16634
  E(xc)    -439.54062  -439.53739  -439.54482    -0.02948     0.02924     0.01516
  Local      20.55037    24.84385    23.54658    -0.34107     0.73342     0.92013
  n-local   377.00563   377.00563   377.00563     0.00000     0.00000     0.00000
  augment    17.14680    17.14680    17.14680     0.00000     0.00000     0.00000
  Kinetic   622.05007   620.86308   621.27612     0.60657    -1.02375     0.05728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92263     7.22984     8.29683    -1.52453    -3.74236    -0.19541
  in kB       3.11570     2.27017     2.60520    -0.47870    -1.17510    -0.06136
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.71 kB
  Total+kin.     5.347       4.042       4.731      -0.337      -1.135      -0.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51753510 eV

  energy  without entropy=     -461.25775951  energy(sigma->0) =     -461.38764730
 
 d Force =-0.2655902E-01[-0.445E-01,-0.859E-02]  d Energy =-0.2654183E-01-0.172E-04
 d Force =-0.5539290E-01[-0.961E-01,-0.147E-01]  d Ewald  =-0.5538604E-01-0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.517535  see above
  kinetic energy EKIN   =         9.806332
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.68 K)
  nose potential ES     =        -9.669078
  nose kinetic   EPS    =         0.034430
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345851 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5709
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.07        798.63

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0540: real time    6.4566


--------------------------------------- Iteration   2010(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5580: real time    1.5582
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7756

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3017060E-01  (-0.8941617E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0611818 magnetization 

  free energy =  -0.461487364376E+03  energy without entropy=  -0.461227142605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2010(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0586: real time    1.0588
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8439144E-05  (-0.8411778E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0611674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843

  free energy =  -0.461487372815E+03  energy without entropy=  -0.461227143954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2010(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0404: real time    1.0409
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1682: real time    1.1867

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6637447E-07  (-0.1524222E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0611674 magnetization 

  free energy =  -0.461487372882E+03  energy without entropy=  -0.461227149033E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0051: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23192  -629.05430  -627.28724    -1.63554    -3.22804    -1.00970
  Hartree     5.71993     3.87550     4.29396    -0.15021    -0.31244    -0.21913
  E(xc)    -439.54827  -439.54403  -439.56050    -0.02628     0.03004     0.01539
  Local      20.64278    24.86984    23.30929    -0.31547     0.82081     1.03715
  n-local   377.03219   377.03219   377.03219     0.00000     0.00000     0.00000
  augment    17.14839    17.14839    17.14839     0.00000     0.00000     0.00000
  Kinetic   622.01455   620.87818   621.39479     0.51888    -1.03072     0.05612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86615     7.29428     8.41939    -1.60862    -3.72035    -0.12017
  in kB       3.09797     2.29040     2.64368    -0.50511    -1.16819    -0.03773
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.74 kB
  Total+kin.     5.351       4.087       4.787      -0.364      -1.133      -0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48737288 eV

  energy  without entropy=     -461.22714903  energy(sigma->0) =     -461.35726096
 
 d Force =-0.3015918E-01[-0.485E-01,-0.119E-01]  d Energy =-0.3016222E-01 0.304E-05
 d Force =-0.6562856E-01[-0.107E+00,-0.244E-01]  d Ewald  =-0.6562208E-01-0.648E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.487373  see above
  kinetic energy EKIN   =         9.904401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.72 K)
  nose potential ES     =        -9.795293
  nose kinetic   EPS    =         0.031838
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346427 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5703
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        802.11        798.16

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.1427: real time    6.5309


--------------------------------------- Iteration   2011(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1287
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5593: real time    1.5598
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7350: real time    1.7839

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3424025E-01  (-0.9268481E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613948 magnetization 

  free energy =  -0.461453132564E+03  energy without entropy=  -0.461192527507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2011(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0603: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9521426E-05  (-0.9501590E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  0.6527

  free energy =  -0.461453142085E+03  energy without entropy=  -0.461192537831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2011(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1199
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0069: real time    1.0073
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1354: real time    1.1548

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1097883E-06  (-0.1623170E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613821 magnetization 

  free energy =  -0.461453142195E+03  energy without entropy=  -0.461192536010E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.33739  -629.00918  -627.15036    -1.67028    -3.25752    -0.99822
  Hartree     5.69138     3.85003     4.38548    -0.14459    -0.33803    -0.26997
  E(xc)    -439.55718  -439.55060  -439.57811    -0.02287     0.03089     0.01567
  Local      20.73177    24.87604    23.07812    -0.28343     0.91518     1.14650
  n-local   377.06729   377.06729   377.06729     0.00000     0.00000     0.00000
  augment    17.15010    17.15010    17.15010     0.00000     0.00000     0.00000
  Kinetic   621.98410   620.89776   621.51031     0.42750    -1.03389     0.05156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81858     7.36995     8.55132    -1.69367    -3.68337    -0.05446
  in kB       3.08303     2.31416     2.68511    -0.53181    -1.15658    -0.01710
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.78 kB
  Total+kin.     5.356       4.135       4.843      -0.393      -1.128      -0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45314219 eV

  energy  without entropy=     -461.19253601  energy(sigma->0) =     -461.32283910
 
 d Force =-0.3424729E-01[-0.528E-01,-0.157E-01]  d Energy =-0.3423069E-01-0.166E-04
 d Force =-0.7653524E-01[-0.118E+00,-0.349E-01]  d Ewald  =-0.7652870E-01-0.654E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.453142  see above
  kinetic energy EKIN   =         9.993346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.49 K)
  nose potential ES     =        -9.915374
  nose kinetic   EPS    =         0.028212
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346958 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5845
    FEWALD:  cpu time    0.0242: real time    0.0246

 real space projection operators:
  total allocation   :       6396.02 KBytes
  max/ min on nodes  :        801.84        797.77

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1082: real time    6.5233


--------------------------------------- Iteration   2012(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5712: real time    1.5715
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7472: real time    1.7830

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3867760E-01  (-0.1078211E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616273 magnetization 

  free energy =  -0.461414464485E+03  energy without entropy=  -0.461153559386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2012(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0577: real time    1.0581
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2491: real time    1.2667

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1381377E-04  (-0.1378102E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915

  free energy =  -0.461414478299E+03  energy without entropy=  -0.461153566777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2012(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1062: real time    0.1254
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0066: real time    1.0070
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1410: real time    1.1606

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1257113E-06  (-0.2212317E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616126 magnetization 

  free energy =  -0.461414478425E+03  energy without entropy=  -0.461153571673E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.44145  -628.95452  -627.01301    -1.70771    -3.28143    -0.98732
  Hartree     5.66339     3.83158     4.47676    -0.13982    -0.36478    -0.31842
  E(xc)    -439.56751  -439.55774  -439.59691    -0.01927     0.03178     0.01594
  Local      20.81547    24.86285    22.85314    -0.24522     1.01537     1.24711
  n-local   377.09772   377.09772   377.09772     0.00000     0.00000     0.00000
  augment    17.15194    17.15194    17.15194     0.00000     0.00000     0.00000
  Kinetic   621.95923   620.92296   621.62130     0.33291    -1.03291     0.04390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76729     7.44329     8.67944    -1.77910    -3.63197     0.00122
  in kB       3.06692     2.33719     2.72534    -0.55864    -1.14044     0.00038
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.81 kB
  Total+kin.     5.357       4.182       4.895      -0.422      -1.119      -0.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41447842 eV

  energy  without entropy=     -461.15357167  energy(sigma->0) =     -461.28402505
 
 d Force =-0.3869979E-01[-0.575E-01,-0.199E-01]  d Energy =-0.3866377E-01-0.360E-04
 d Force =-0.8795224E-01[-0.130E+00,-0.459E-01]  d Ewald  =-0.8794598E-01-0.627E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.414478  see above
  kinetic energy EKIN   =        10.070299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.88 K)
  nose potential ES     =       -10.027126
  nose kinetic   EPS    =         0.023879
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347427 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5961
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        801.45        797.77

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1337: real time    6.5361


--------------------------------------- Iteration   2013(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5770: real time    1.5775
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7521: real time    1.7917

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4345459E-01  (-0.1042507E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0618810 magnetization 

  free energy =  -0.461371023705E+03  energy without entropy=  -0.461109899056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2013(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0710: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2684: real time    1.2851

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1170170E-04  (-0.1166800E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0618697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535

  free energy =  -0.461371035406E+03  energy without entropy=  -0.461109914343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2013(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1095
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1069: real time    1.1073
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2315: real time    1.2457

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1117210E-06  (-0.1982268E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0618697 magnetization 

  free energy =  -0.461371035518E+03  energy without entropy=  -0.461109911582E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.54286  -628.89147  -626.87497    -1.74752    -3.29979    -0.97706
  Hartree     5.63570     3.82099     4.56638    -0.13604    -0.39239    -0.36418
  E(xc)    -439.57946  -439.56592  -439.61572    -0.01552     0.03268     0.01615
  Local      20.89313    24.82956    22.63624    -0.20097     1.12039     1.33824
  n-local   377.14317   377.14317   377.14317     0.00000     0.00000     0.00000
  augment    17.15400    17.15400    17.15400     0.00000     0.00000     0.00000
  Kinetic   621.94116   620.95449   621.72636     0.23609    -1.02785     0.03328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73335     7.53332     8.82397    -1.86397    -3.56696     0.04642
  in kB       3.05627     2.36546     2.77072    -0.58529    -1.12002     0.01458
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.85 kB
  Total+kin.     5.360       4.232       4.949      -0.452      -1.108      -0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37103552 eV

  energy  without entropy=     -461.10991158  energy(sigma->0) =     -461.24047355
 
 d Force =-0.4343186E-01[-0.624E-01,-0.245E-01]  d Energy =-0.4344291E-01 0.110E-04
 d Force =-0.9967800E-01[-0.142E+00,-0.574E-01]  d Ewald  =-0.9967206E-01-0.593E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.3249


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.371036  see above
  kinetic energy EKIN   =        10.132725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.82 K)
  nose potential ES     =       -10.128652
  nose kinetic   EPS    =         0.019209
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347753 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5631
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        801.41        798.05

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.2435: real time    6.7244


--------------------------------------- Iteration   2014(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5970: real time    1.5972
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7723: real time    1.8134

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4832853E-01  (-0.1010073E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0621579 magnetization 

  free energy =  -0.461322706880E+03  energy without entropy=  -0.461061456490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2014(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0848: real time    1.0852
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2792: real time    1.3002

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1057533E-04  (-0.1054450E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0621475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633

  free energy =  -0.461322717456E+03  energy without entropy=  -0.461061461805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2014(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1253
    SETDIJ:  cpu time    0.0260: real time    0.0284
     EDDAV:  cpu time    0.9790: real time    0.9792
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1122: real time    1.1354

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.9007272E-07  (-0.1815103E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0621475 magnetization 

  free energy =  -0.461322717546E+03  energy without entropy=  -0.461061465486E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64045  -628.82135  -626.73603    -1.78935    -3.31267    -0.96746
  Hartree     5.60950     3.81748     4.65482    -0.13326    -0.42065    -0.40707
  E(xc)    -439.59302  -439.57546  -439.63345    -0.01171     0.03353     0.01623
  Local      20.96259    24.77733    22.42735    -0.15095     1.22898     1.41909
  n-local   377.18434   377.18434   377.18434     0.00000     0.00000     0.00000
  augment    17.15622    17.15622    17.15622     0.00000     0.00000     0.00000
  Kinetic   621.93070   620.99339   621.82370     0.13769    -1.01843     0.02033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69839     7.62046     8.96546    -1.94757    -3.48925     0.08111
  in kB       3.04529     2.39282     2.81515    -0.61154    -1.09562     0.02547
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.88 kB
  Total+kin.     5.358       4.280       4.998      -0.482      -1.095      -0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32271755 eV

  energy  without entropy=     -461.06146549  energy(sigma->0) =     -461.19209152
 
 d Force =-0.4831285E-01[-0.674E-01,-0.292E-01]  d Energy =-0.4831797E-01 0.512E-05
 d Force =-0.1114924E+00[-0.154E+00,-0.689E-01]  d Ewald  =-0.1114865E+00-0.595E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2403


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.322718  see above
  kinetic energy EKIN   =        10.178575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.24 K)
  nose potential ES     =       -10.218412
  nose kinetic   EPS    =         0.014576
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347978 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3746: real time    0.5731
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        801.95        798.16

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1479: real time    6.5771


--------------------------------------- Iteration   2015(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1176
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5903: real time    1.5905
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7664: real time    1.8036

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.5324841E-01  (-0.1057418E-03)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0624481 magnetization 

  free energy =  -0.461269469041E+03  energy without entropy=  -0.461008170292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2015(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0568: real time    1.0572
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2471: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1313465E-04  (-0.1311644E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0624453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  0.6858

  free energy =  -0.461269482175E+03  energy without entropy=  -0.461008187443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2015(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1053
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0434: real time    1.0437
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1669: real time    1.1777

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.1268204E-06  (-0.2139842E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0624453 magnetization 

  free energy =  -0.461269482302E+03  energy without entropy=  -0.461008184078E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -625.73311  -628.74560  -626.59597    -1.83275    -3.32015    -0.95848
  Hartree     5.58453     3.82179     4.74084    -0.13138    -0.44923    -0.44661
  E(xc)    -439.60782  -439.58651  -439.64947    -0.00790     0.03431     0.01618
  Local      21.02327    24.70579    22.22817    -0.09567     1.33997     1.48873
  n-local   377.23132   377.23132   377.23132     0.00000     0.00000     0.00000
  augment    17.15860    17.15860    17.15860     0.00000     0.00000     0.00000
  Kinetic   621.92863   621.04035   621.91169     0.03865    -1.00494     0.00536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67393     7.71424     9.11368    -2.02905    -3.40005     0.10518
  in kB       3.03761     2.42227     2.86169    -0.63712    -1.06761     0.03303
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.91 kB
  Total+kin.     5.356       4.326       5.046      -0.512      -1.079      -0.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26948230 eV

  energy  without entropy=     -461.00818408  energy(sigma->0) =     -461.13883319
 
 d Force =-0.5322090E-01[-0.724E-01,-0.341E-01]  d Energy =-0.5323524E-01 0.143E-04
 d Force =-0.1231490E+00[-0.166E+00,-0.804E-01]  d Ewald  =-0.1231432E+00-0.574E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.269482  see above
  kinetic energy EKIN   =        10.206368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.11 K)
  nose potential ES     =       -10.295274
  nose kinetic   EPS    =         0.010311
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348077 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3748: real time    0.5551
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        802.70        798.55

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.1732: real time    6.5189


--------------------------------------- Iteration   2016(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5823: real time    1.5829
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7579: real time    1.7983

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.5806425E-01  (-0.9995852E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0627527 magnetization 

  free energy =  -0.461211417930E+03  energy without entropy=  -0.460950150597E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2016(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1086: real time    0.1265
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0573: real time    1.0577
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2786

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1413012E-04  (-0.1409304E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0627583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  0.6302

  free energy =  -0.461211432060E+03  energy without entropy=  -0.460950160096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2016(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0323: real time    1.0325
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1600: real time    1.1793

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1264793E-06  (-0.2372216E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0627583 magnetization 

  free energy =  -0.461211432186E+03  energy without entropy=  -0.460950163832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0668
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.81984  -628.66587  -626.45459    -1.87727    -3.32234    -0.95003
  Hartree     5.56151     3.83305     4.82468    -0.13038    -0.47780    -0.48263
  E(xc)    -439.62323  -439.59918  -439.66385    -0.00411     0.03496     0.01600
  Local      21.07384    24.61638    22.03894    -0.03567     1.45196     1.54647
  n-local   377.28249   377.28249   377.28249     0.00000     0.00000     0.00000
  augment    17.16112    17.16112    17.16112     0.00000     0.00000     0.00000
  Kinetic   621.93496   621.09647   621.98885    -0.06039    -0.98730    -0.01093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65936     7.81297     9.26615    -2.10783    -3.30052     0.11888
  in kB       3.03303     2.45327     2.90957    -0.66186    -1.03636     0.03733
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.94 kB
  Total+kin.     5.352       4.372       5.090      -0.542      -1.060      -0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21143219 eV

  energy  without entropy=     -460.95016383  energy(sigma->0) =     -461.08079801
 
 d Force =-0.5807930E-01[-0.773E-01,-0.388E-01]  d Energy =-0.5805012E-01-0.292E-04
 d Force =-0.1343854E+00[-0.177E+00,-0.916E-01]  d Ewald  =-0.1343803E+00-0.502E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.211432  see above
  kinetic energy EKIN   =        10.215211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.38 K)
  nose potential ES     =       -10.358553
  nose kinetic   EPS    =         0.006675
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348098 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5690
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        803.24        797.97

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1708: real time    6.5366


--------------------------------------- Iteration   2017(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5606: real time    1.5610
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7363: real time    1.7775

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6271119E-01  (-0.9135180E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0630850 magnetization 

  free energy =  -0.461148720872E+03  energy without entropy=  -0.460887542281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2017(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0708: real time    1.0711
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2833

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1289869E-04  (-0.1289232E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0630889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7020
  0.7020

  free energy =  -0.461148733771E+03  energy without entropy=  -0.460887557022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2017(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0171: real time    1.0180
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1394: real time    1.1633

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1454237E-06  (-0.2169280E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0630889 magnetization 

  free energy =  -0.461148733916E+03  energy without entropy=  -0.460887554978E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.89976  -628.58387  -626.31174    -1.92238    -3.31935    -0.94199
  Hartree     5.54010     3.85182     4.90509    -0.13026    -0.50594    -0.51491
  E(xc)    -439.63858  -439.61356  -439.67706    -0.00036     0.03548     0.01573
  Local      21.11413    24.50918    21.86138     0.02836     1.56370     1.59184
  n-local   377.33477   377.33477   377.33477     0.00000     0.00000     0.00000
  augment    17.16373    17.16373    17.16373     0.00000     0.00000     0.00000
  Kinetic   621.95012   621.16216   622.05376    -0.15832    -0.96603    -0.02804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65303     7.91275     9.41844    -2.18296    -3.19215     0.12263
  in kB       3.03105     2.48460     2.95739    -0.68545    -1.00233     0.03851
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.96 kB
  Total+kin.     5.346       4.414       5.130      -0.571      -1.040      -0.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14873392 eV

  energy  without entropy=     -460.88755498  energy(sigma->0) =     -461.01814445
 
 d Force =-0.6271422E-01[-0.819E-01,-0.435E-01]  d Energy =-0.6269827E-01-0.159E-04
 d Force =-0.1449307E+00[-0.188E+00,-0.102E+00]  d Ewald  =-0.1449256E+00-0.510E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.148734  see above
  kinetic energy EKIN   =        10.204949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.06 K)
  nose potential ES     =       -10.408031
  nose kinetic   EPS    =         0.003830
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347986 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5701
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.36        797.81

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1198: real time    6.5063


--------------------------------------- Iteration   2018(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5501: real time    1.5503
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7258: real time    1.7616

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6694961E-01  (-0.8967076E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0634205 magnetization 

  free energy =  -0.461081784165E+03  energy without entropy=  -0.460820742773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2018(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1185223E-04  (-0.1182865E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0634204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672

  free energy =  -0.461081796018E+03  energy without entropy=  -0.460820749322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2018(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0375: real time    1.0377
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1655: real time    1.1818

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1180401E-06  (-0.2062158E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0634204 magnetization 

  free energy =  -0.461081796136E+03  energy without entropy=  -0.460820753325E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.97213  -628.50143  -626.16730    -1.96751    -3.31131    -0.93421
  Hartree     5.52104     3.87692     4.98263    -0.13084    -0.53348    -0.54318
  E(xc)    -439.65338  -439.62979  -439.68958     0.00340     0.03585     0.01537
  Local      21.14320    24.38628    21.69523     0.09560     1.67401     1.62425
  n-local   377.39237   377.39237   377.39237     0.00000     0.00000     0.00000
  augment    17.16636    17.16636    17.16636     0.00000     0.00000     0.00000
  Kinetic   621.97326   621.23843   622.10532    -0.25458    -0.94134    -0.04517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65921     8.01764     9.57353    -2.25393    -3.07627     0.11706
  in kB       3.03299     2.51753     3.00608    -0.70773    -0.96595     0.03676
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.99 kB
  Total+kin.     5.340       4.455       5.167      -0.599      -1.017      -0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08179614 eV

  energy  without entropy=     -460.82075332  energy(sigma->0) =     -460.95127473
 
 d Force =-0.6696783E-01[-0.862E-01,-0.478E-01]  d Energy =-0.6693778E-01-0.300E-04
 d Force =-0.1545161E+00[-0.197E+00,-0.112E+00]  d Ewald  =-0.1545116E+00-0.450E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.081796  see above
  kinetic energy EKIN   =        10.176157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.17 K)
  nose potential ES     =       -10.443961
  nose kinetic   EPS    =         0.001829
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347772 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3776: real time    0.5614
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        803.63        797.34

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1312: real time    6.4847


--------------------------------------- Iteration   2019(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5995: real time    1.5998
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7756: real time    1.8151

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.7084001E-01  (-0.9090300E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0637444 magnetization 

  free energy =  -0.461010956006E+03  energy without entropy=  -0.460750073554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2019(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1113
    SETDIJ:  cpu time    0.0259: real time    0.0267
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2594: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1402155E-04  (-0.1399463E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0637521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486

  free energy =  -0.461010970027E+03  energy without entropy=  -0.460750090693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2019(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1093
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.1282: real time    1.1285
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2670

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1200633E-06  (-0.2423426E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0637521 magnetization 

  free energy =  -0.461010970147E+03  energy without entropy=  -0.460750088093E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0615
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.03635  -628.42042  -626.02120    -2.01206    -3.29831    -0.92647
  Hartree     5.50387     3.90895     5.05582    -0.13192    -0.56009    -0.56738
  E(xc)    -439.66757  -439.64789  -439.70162     0.00714     0.03610     0.01498
  Local      21.16159    24.24798    21.54222     0.16499     1.78175     1.64365
  n-local   377.45168   377.45168   377.45168     0.00000     0.00000     0.00000
  augment    17.16900    17.16900    17.16900     0.00000     0.00000     0.00000
  Kinetic   622.00404   621.32548   622.14260    -0.34825    -0.91381    -0.06188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67478     8.12329     9.72702    -2.32010    -2.95436     0.10289
  in kB       3.03788     2.55071     3.05428    -0.72851    -0.92767     0.03231
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.01 kB
  Total+kin.     5.332       4.493       5.200      -0.627      -0.993      -0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01097015 eV

  energy  without entropy=     -460.75008809  energy(sigma->0) =     -460.88052912
 
 d Force =-0.7085192E-01[-0.900E-01,-0.517E-01]  d Energy =-0.7082599E-01-0.259E-04
 d Force =-0.1628936E+00[-0.205E+00,-0.121E+00]  d Ewald  =-0.1628897E+00-0.386E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.010970  see above
  kinetic energy EKIN   =        10.129955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.73 K)
  nose potential ES     =       -10.467054
  nose kinetic   EPS    =         0.000624
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347445 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5591
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        803.95        797.58

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.2787: real time    6.6325


--------------------------------------- Iteration   2020(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5844: real time    1.5847
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7601: real time    1.7993

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7429455E-01  (-0.7812897E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0640784 magnetization 

  free energy =  -0.460936675478E+03  energy without entropy=  -0.460675964032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2020(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2465: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9820635E-05  (-0.9778791E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0640911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.460936685299E+03  energy without entropy=  -0.460675969406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2020(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9727: real time    0.9730
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0974: real time    1.1144

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6115397E-07  (-0.1803957E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0640911 magnetization 

  free energy =  -0.460936685360E+03  energy without entropy=  -0.460675972776E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3338: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.09198  -628.34271  -625.87346    -2.05540    -3.28046    -0.91859
  Hartree     5.48916     3.94643     5.12531    -0.13347    -0.58545    -0.58745
  E(xc)    -439.68150  -439.66768  -439.71314     0.01080     0.03626     0.01455
  Local      21.16903    24.09696    21.40173     0.23567     1.88557     1.64994
  n-local   377.51054   377.51054   377.51054     0.00000     0.00000     0.00000
  augment    17.17173    17.17173    17.17173     0.00000     0.00000     0.00000
  Kinetic   622.04139   621.42410   622.16548    -0.43878    -0.88364    -0.07740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69689     8.22786     9.87669    -2.38117    -2.82772     0.08105
  in kB       3.04482     2.58355     3.10128    -0.74769    -0.88790     0.02545
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.03 kB
  Total+kin.     5.322       4.527       5.228      -0.654      -0.968      -0.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93668536 eV

  energy  without entropy=     -460.67597278  energy(sigma->0) =     -460.80632907
 
 d Force =-0.7429872E-01[-0.934E-01,-0.552E-01]  d Energy =-0.7428479E-01-0.139E-04
 d Force =-0.1698188E+00[-0.212E+00,-0.128E+00]  d Ewald  =-0.1698157E+00-0.314E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.936685  see above
  kinetic energy EKIN   =        10.068041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.81 K)
  nose potential ES     =       -10.478449
  nose kinetic   EPS    =         0.000084
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347009 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5398
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.07 KBytes
  max/ min on nodes  :        803.75        797.42

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0970: real time    6.4370


--------------------------------------- Iteration   2021(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5712: real time    1.5714
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7470: real time    1.7893

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.7713702E-01  (-0.8341505E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0644228 magnetization 

  free energy =  -0.460859548283E+03  energy without entropy=  -0.460598992489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2021(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0588: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2649

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1042979E-04  (-0.1042196E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0644340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.7198

  free energy =  -0.460859558712E+03  energy without entropy=  -0.460599003624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2021(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1150
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9953: real time    0.9955
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1133: real time    1.1390

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.8050938E-07  (-0.1718855E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0644340 magnetization 

  free energy =  -0.460859558793E+03  energy without entropy=  -0.460599001847E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.13875  -628.27014  -625.72416    -2.09687    -3.25786    -0.91031
  Hartree     5.47657     3.98949     5.18985    -0.13527    -0.60936    -0.60343
  E(xc)    -439.69580  -439.68882  -439.72413     0.01432     0.03638     0.01406
  Local      21.16640    23.93429    21.27505     0.30647     1.98456     1.64350
  n-local   377.57491   377.57491   377.57491     0.00000     0.00000     0.00000
  augment    17.17448    17.17448    17.17448     0.00000     0.00000     0.00000
  Kinetic   622.08428   621.53391   622.17376    -0.52547    -0.85145    -0.09144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73059     8.33662    10.02826    -2.43682    -2.69772     0.05238
  in kB       3.05540     2.61770     3.14887    -0.76516    -0.84708     0.01645
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.04 kB
  Total+kin.     5.312       4.560       5.254      -0.679      -0.941      -0.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85955879 eV

  energy  without entropy=     -460.59900185  energy(sigma->0) =     -460.72928032
 
 d Force =-0.7714674E-01[-0.961E-01,-0.582E-01]  d Energy =-0.7712657E-01-0.202E-04
 d Force =-0.1750950E+00[-0.217E+00,-0.133E+00]  d Ewald  =-0.1750928E+00-0.223E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.859559  see above
  kinetic energy EKIN   =         9.992714
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.47 K)
  nose potential ES     =       -10.479672
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346499 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3749: real time    0.5377
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6395.35 KBytes
  max/ min on nodes  :        803.83        797.50

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0894: real time    6.4493


--------------------------------------- Iteration   2022(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5297: real time    1.5302
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7058: real time    1.7426

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.7933268E-01  (-0.7225523E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0647676 magnetization 

  free energy =  -0.460780226028E+03  energy without entropy=  -0.460519798854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2022(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1025: real time    1.1028
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2875: real time    1.3106

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.5445957E-05  (-0.5398879E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0647803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7156
  0.7156

  free energy =  -0.460780231474E+03  energy without entropy=  -0.460519799723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2022(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9712: real time    0.9714
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0954: real time    1.1120

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.1306307E-07  (-0.1145236E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0647803 magnetization 

  free energy =  -0.460780231461E+03  energy without entropy=  -0.460519803084E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.17653  -628.20450  -625.57346    -2.13579    -3.23058    -0.90139
  Hartree     5.46626     4.03673     5.24979    -0.13709    -0.63144    -0.61539
  E(xc)    -439.71090  -439.71074  -439.73467     0.01768     0.03646     0.01345
  Local      21.15432    23.76269    21.16181     0.37619     2.07749     1.62468
  n-local   377.63780   377.63780   377.63780     0.00000     0.00000     0.00000
  augment    17.17728    17.17728    17.17728     0.00000     0.00000     0.00000
  Kinetic   622.13074   621.65542   622.16759    -0.60801    -0.81760    -0.10344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76747     8.44317    10.17464    -2.48702    -2.56566     0.01790
  in kB       3.06698     2.65115     3.19483    -0.78092    -0.80562     0.00562
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.06 kB
  Total+kin.     5.300       4.589       5.277      -0.703      -0.913      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78023146 eV

  energy  without entropy=     -460.51980308  energy(sigma->0) =     -460.65001727
 
 d Force =-0.7936220E-01[-0.983E-01,-0.604E-01]  d Energy =-0.7932733E-01-0.349E-04
 d Force =-0.1785521E+00[-0.220E+00,-0.137E+00]  d Ewald  =-0.1785507E+00-0.145E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.780231  see above
  kinetic energy EKIN   =         9.906658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.79 K)
  nose potential ES     =       -10.472584
  nose kinetic   EPS    =         0.000218
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345940 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3747: real time    0.5519
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6396.29 KBytes
  max/ min on nodes  :        804.49        797.46

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0695: real time    6.4239


--------------------------------------- Iteration   2023(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4879: real time    1.4883
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6636: real time    1.7046

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.8079283E-01  (-0.7273394E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0651188 magnetization 

  free energy =  -0.460699438641E+03  energy without entropy=  -0.460439096014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2023(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4790366E-05  (-0.4771035E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0651315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374

  free energy =  -0.460699443431E+03  energy without entropy=  -0.460439099848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2023(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8842: real time    0.8845
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0067: real time    1.0232

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5612947E-08  (-0.9139710E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0651315 magnetization 

  free energy =  -0.460699443437E+03  energy without entropy=  -0.460439098809E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.20535  -628.14749  -625.42159    -2.17150    -3.19867    -0.89159
  Hartree     5.45783     4.08811     5.30408    -0.13868    -0.65150    -0.62339
  E(xc)    -439.72685  -439.73271  -439.74493     0.02088     0.03654     0.01267
  Local      21.13390    23.58368    21.06302     0.44348     2.16357     1.59409
  n-local   377.70791   377.70791   377.70791     0.00000     0.00000     0.00000
  augment    17.18012    17.18012    17.18012     0.00000     0.00000     0.00000
  Kinetic   622.17977   621.78765   622.14740    -0.68591    -0.78269    -0.11327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81582     8.55577    10.32451    -2.53172    -2.43274    -0.02150
  in kB       3.08216     2.68651     3.24189    -0.79496    -0.76388    -0.00675
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.07 kB
  Total+kin.     5.289       4.618       5.299      -0.725      -0.884      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69944344 eV

  energy  without entropy=     -460.43909881  energy(sigma->0) =     -460.56927112
 
 d Force =-0.8081117E-01[-0.995E-01,-0.622E-01]  d Energy =-0.8078802E-01-0.232E-04
 d Force =-0.1800645E+00[-0.221E+00,-0.139E+00]  d Ewald  =-0.1800631E+00-0.136E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2136


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.699443  see above
  kinetic energy EKIN   =         9.812939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.88 K)
  nose potential ES     =       -10.459305
  nose kinetic   EPS    =         0.000486
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345324 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5318
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6396.56 KBytes
  max/ min on nodes  :        804.45        796.80

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9024: real time    6.2648


--------------------------------------- Iteration   2024(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5495: real time    1.5499
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7265: real time    1.7620

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.8137653E-01  (-0.7753048E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0654667 magnetization 

  free energy =  -0.460618066900E+03  energy without entropy=  -0.460357754067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2024(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7535109E-05  (-0.7513935E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0654774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864

  free energy =  -0.460618074435E+03  energy without entropy=  -0.460357756884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2024(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9232: real time    0.9234
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0437: real time    1.0685

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3276909E-07  (-0.1314721E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0654774 magnetization 

  free energy =  -0.460618074468E+03  energy without entropy=  -0.460357759348E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.22541  -628.10065  -625.26886    -2.20330    -3.16218    -0.88064
  Hartree     5.45146     4.14232     5.35320    -0.13991    -0.66936    -0.62763
  E(xc)    -439.74321  -439.75402  -439.75506     0.02394     0.03661     0.01172
  Local      21.10579    23.40008    20.97811     0.50727     2.24200     1.55256
  n-local   377.77675   377.77675   377.77675     0.00000     0.00000     0.00000
  augment    17.18293    17.18293    17.18293     0.00000     0.00000     0.00000
  Kinetic   622.22941   621.93047   622.11362    -0.75904    -0.74701    -0.12064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86623     8.66639    10.46921    -2.57105    -2.29994    -0.06463
  in kB       3.09799     2.72124     3.28733    -0.80731    -0.72218    -0.02029
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.08 kB
  Total+kin.     5.278       4.645       5.319      -0.746      -0.854       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61807447 eV

  energy  without entropy=     -460.35775935  energy(sigma->0) =     -460.48791691
 
 d Force =-0.8138412E-01[-0.999E-01,-0.629E-01]  d Energy =-0.8136897E-01-0.152E-04
 d Force =-0.1795341E+00[-0.220E+00,-0.139E+00]  d Ewald  =-0.1795337E+00-0.392E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2142


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.618074  see above
  kinetic energy EKIN   =         9.714876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.84 K)
  nose potential ES     =       -10.442149
  nose kinetic   EPS    =         0.000671
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344676 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5535
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        804.41        796.88

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0186: real time    6.3888


--------------------------------------- Iteration   2025(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5650: real time    1.5656
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7406: real time    1.7818

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.8115747E-01  (-0.7974889E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0658079 magnetization 

  free energy =  -0.460536916963E+03  energy without entropy=  -0.460276568383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2025(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0688: real time    1.0690
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2556: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8020542E-05  (-0.8011712E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0658203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  0.7060

  free energy =  -0.460536924984E+03  energy without entropy=  -0.460276577787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2025(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0163: real time    1.0167
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1408: real time    1.1570

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4418462E-07  (-0.1386628E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0658203 magnetization 

  free energy =  -0.460536925028E+03  energy without entropy=  -0.460276576107E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2955: real time    0.2960
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.23697  -628.06539  -625.11564    -2.23054    -3.12114    -0.86830
  Hartree     5.44669     4.19922     5.39618    -0.14050    -0.68493    -0.62824
  E(xc)    -439.75931  -439.77402  -439.76508     0.02684     0.03664     0.01061
  Local      21.07122    23.21364    20.90799     0.56623     2.31221     1.50102
  n-local   377.85018   377.85018   377.85018     0.00000     0.00000     0.00000
  augment    17.18573    17.18573    17.18573     0.00000     0.00000     0.00000
  Kinetic   622.27872   622.08252   622.06693    -0.82730    -0.71106    -0.12566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92477     8.78038    10.61479    -2.60527    -2.16828    -0.11056
  in kB       3.11637     2.75704     3.33304    -0.81805    -0.68084    -0.03472
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      5.09 kB
  Total+kin.     5.268       4.671       5.340      -0.765      -0.824       0.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53692503 eV

  energy  without entropy=     -460.27657611  energy(sigma->0) =     -460.40675057
 
 d Force =-0.8116227E-01[-0.994E-01,-0.629E-01]  d Energy =-0.8114944E-01-0.128E-04
 d Force =-0.1769185E+00[-0.217E+00,-0.137E+00]  d Ewald  =-0.1769195E+00 0.967E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1958


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.536925  see above
  kinetic energy EKIN   =         9.615748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.76 K)
  nose potential ES     =       -10.423535
  nose kinetic   EPS    =         0.000689
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344023 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5515
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        804.69        796.37

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1247: real time    6.4773


--------------------------------------- Iteration   2026(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5648: real time    1.5652
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7404: real time    1.7823

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.8004034E-01  (-0.7438586E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0661376 magnetization 

  free energy =  -0.460456884640E+03  energy without entropy=  -0.460196437114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2026(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1082
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0724: real time    1.0731
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2755

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6050350E-05  (-0.6009788E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0661552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6034
  0.6034

  free energy =  -0.460456890690E+03  energy without entropy=  -0.460196440702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2026(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1087
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9631: real time    0.9634
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0854: real time    1.0996

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7694780E-08  (-0.1187105E-06)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0661552 magnetization 

  free energy =  -0.460456890698E+03  energy without entropy=  -0.460196442162E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.24046  -628.04293  -624.96239    -2.25256    -3.07557    -0.85431
  Hartree     5.44352     4.25746     5.43336    -0.14022    -0.69790    -0.62545
  E(xc)    -439.77449  -439.79225  -439.77489     0.02952     0.03662     0.00935
  Local      21.03109    23.02730    20.85217     0.61921     2.37348     1.44048
  n-local   377.92114   377.92114   377.92114     0.00000     0.00000     0.00000
  augment    17.18845    17.18845    17.18845     0.00000     0.00000     0.00000
  Kinetic   622.32579   622.24333   622.00802    -0.89078    -0.67518    -0.12813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98356     8.89101    10.75436    -2.63483    -2.03856    -0.15805
  in kB       3.13483     2.79177     3.37686    -0.82734    -0.64011    -0.04963
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.10 kB
  Total+kin.     5.258       4.696       5.359      -0.782      -0.793       0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45689070 eV

  energy  without entropy=     -460.19644216  energy(sigma->0) =     -460.32666643
 
 d Force =-0.8003044E-01[-0.980E-01,-0.620E-01]  d Energy =-0.8003433E-01 0.389E-05
 d Force =-0.1722076E+00[-0.211E+00,-0.133E+00]  d Ewald  =-0.1722095E+00 0.185E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2149


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.456891  see above
  kinetic energy EKIN   =         9.518894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.75 K)
  nose potential ES     =       -10.405909
  nose kinetic   EPS    =         0.000533
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343373 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5534
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        804.73        796.80

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0764: real time    6.4392


--------------------------------------- Iteration   2027(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1247
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4805: real time    1.4808
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6560: real time    1.7018

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.7805016E-01  (-0.7322165E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0664664 magnetization 

  free energy =  -0.460378840534E+03  energy without entropy=  -0.460118226244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2027(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1082
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0599: real time    1.0602
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2620

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5920700E-05  (-0.5938471E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0664789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  0.7636

  free energy =  -0.460378846455E+03  energy without entropy=  -0.460118231041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2027(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9060: real time    0.9064
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0277: real time    1.0496

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4986759E-07  (-0.1088337E-06)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0664789 magnetization 

  free energy =  -0.460378846505E+03  energy without entropy=  -0.460118231052E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.23641  -628.03429  -624.80963    -2.26871    -3.02547    -0.83843
  Hartree     5.44162     4.31670     5.46399    -0.13886    -0.70822    -0.61959
  E(xc)    -439.78834  -439.80847  -439.78440     0.03193     0.03649     0.00799
  Local      20.98656    22.84312    20.81116     0.66501     2.42551     1.37219
  n-local   377.98673   377.98673   377.98673     0.00000     0.00000     0.00000
  augment    17.19104    17.19104    17.19104     0.00000     0.00000     0.00000
  Kinetic   622.36958   622.41118   621.93769    -0.94946    -0.63990    -0.12812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03929     8.99451    10.88508    -2.66009    -1.91158    -0.20596
  in kB       3.15233     2.82427     3.41791    -0.83527    -0.60024    -0.06467
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.12 kB
  Total+kin.     5.248       4.719       5.378      -0.798      -0.761       0.025


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.37884650 eV

  energy  without entropy=     -460.11823105  energy(sigma->0) =     -460.24853878
 
 d Force =-0.7802324E-01[-0.958E-01,-0.602E-01]  d Energy =-0.7804419E-01 0.210E-04
 d Force =-0.1654506E+00[-0.204E+00,-0.127E+00]  d Ewald  =-0.1654535E+00 0.293E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.378847  see above
  kinetic energy EKIN   =         9.427490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.91 K)
  nose potential ES     =       -10.391660
  nose kinetic   EPS    =         0.000274
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342743 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5558
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        804.92        796.64

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9131: real time    6.2789


--------------------------------------- Iteration   2028(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6050: real time    1.6052
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7805: real time    1.8203

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.7518864E-01  (-0.8192265E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0667682 magnetization 

  free energy =  -0.460303657818E+03  energy without entropy=  -0.460042816716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2028(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1058
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2727

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1165809E-04  (-0.1159669E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0667815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6090
  0.6090

  free energy =  -0.460303669476E+03  energy without entropy=  -0.460042825066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2028(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1086
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9882: real time    0.9884
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1124: real time    1.1267

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.5061929E-07  (-0.2073902E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0667815 magnetization 

  free energy =  -0.460303669527E+03  energy without entropy=  -0.460042826782E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0051: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.22542  -628.04028  -624.65792    -2.27840    -2.97087    -0.82043
  Hartree     5.44097     4.37565     5.48850    -0.13627    -0.71584    -0.61082
  E(xc)    -439.80070  -439.82260  -439.79360     0.03410     0.03628     0.00653
  Local      20.93860    22.66398    20.78427     0.70267     2.46809     1.29721
  n-local   378.04423   378.04423   378.04423     0.00000     0.00000     0.00000
  augment    17.19344    17.19344    17.19344     0.00000     0.00000     0.00000
  Kinetic   622.40840   622.58515   621.85697    -1.00348    -0.60553    -0.12563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08803     9.08808    11.00440    -2.68138    -1.78787    -0.25314
  in kB       3.16764     2.85365     3.45538    -0.84195    -0.56139    -0.07949
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.12 kB
  Total+kin.     5.237       4.740       5.395      -0.812      -0.729       0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.30366953 eV

  energy  without entropy=     -460.04282678  energy(sigma->0) =     -460.17324815
 
 d Force =-0.7516316E-01[-0.927E-01,-0.576E-01]  d Energy =-0.7517698E-01 0.138E-04
 d Force =-0.1567134E+00[-0.195E+00,-0.119E+00]  d Ewald  =-0.1567174E+00 0.399E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.303670  see above
  kinetic energy EKIN   =         9.344489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.33 K)
  nose potential ES     =       -10.383045
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342178 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5616
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.52 KBytes
  max/ min on nodes  :        805.20        796.64

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1401: real time    6.4940


--------------------------------------- Iteration   2029(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5775: real time    1.5779
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7539: real time    1.7944

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.7148041E-01  (-0.7876824E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0670484 magnetization 

  free energy =  -0.460232189071E+03  energy without entropy=  -0.459971069112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2029(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0702: real time    1.0707
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2446: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9052349E-05  (-0.9054940E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0670558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332

  free energy =  -0.460232198123E+03  energy without entropy=  -0.459971077904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2029(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1229
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0299: real time    1.0300
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1612: real time    1.1809

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.6747223E-07  (-0.1543436E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0670558 magnetization 

  free energy =  -0.460232198191E+03  energy without entropy=  -0.459971077554E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3335: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.20815  -628.06146  -624.50788    -2.28102    -2.91177    -0.80009
  Hartree     5.44092     4.43410     5.50622    -0.13211    -0.72084    -0.59959
  E(xc)    -439.81158  -439.83467  -439.80262     0.03603     0.03600     0.00499
  Local      20.88872    22.49168    20.77195     0.73096     2.50122     1.21707
  n-local   378.10161   378.10161   378.10161     0.00000     0.00000     0.00000
  augment    17.19559    17.19559    17.19559     0.00000     0.00000     0.00000
  Kinetic   622.44118   622.76329   621.76665    -1.05290    -0.57255    -0.12086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.13680     9.17864    11.12002    -2.69904    -1.66793    -0.29847
  in kB       3.18295     2.88209     3.49168    -0.84750    -0.52373    -0.09372
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.13 kB
  Total+kin.     5.228       4.761       5.414      -0.824      -0.697       0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23219819 eV

  energy  without entropy=     -459.97107755  energy(sigma->0) =     -460.10163787
 
 d Force =-0.7150185E-01[-0.889E-01,-0.541E-01]  d Energy =-0.7147134E-01-0.305E-04
 d Force =-0.1461235E+00[-0.184E+00,-0.108E+00]  d Ewald  =-0.1461282E+00 0.472E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.232198  see above
  kinetic energy EKIN   =         9.272548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.09 K)
  nose potential ES     =       -10.382111
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341731 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5521
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        804.84        796.29

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.1472: real time    6.5255


--------------------------------------- Iteration   2030(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1255
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.5598: real time    1.5601
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7356: real time    1.7820

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6713117E-01  (-0.8080598E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0672964 magnetization 

  free energy =  -0.460165066952E+03  energy without entropy=  -0.459903630745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2030(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0803: real time    1.0805
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2684: real time    1.2873

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8792229E-05  (-0.8768624E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0673074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158

  free energy =  -0.460165075744E+03  energy without entropy=  -0.459903638644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2030(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9559: real time    0.9560
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.1002

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.5468655E-07  (-0.1611760E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0673074 magnetization 

  free energy =  -0.460165075799E+03  energy without entropy=  -0.459903638603E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18533  -628.09820  -624.36015    -2.27605    -2.84823    -0.77718
  Hartree     5.44167     4.49099     5.51758    -0.12619    -0.72302    -0.58614
  E(xc)    -439.82096  -439.84481  -439.81156     0.03777     0.03569     0.00340
  Local      20.83757    22.32866    20.77346     0.74904     2.52458     1.13298
  n-local   378.15556   378.15556   378.15556     0.00000     0.00000     0.00000
  augment    17.19754    17.19754    17.19754     0.00000     0.00000     0.00000
  Kinetic   622.46682   622.94474   621.66787    -1.09785    -0.54119    -0.11387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18139     9.26300    11.22881    -2.71328    -1.55218    -0.34080
  in kB       3.19695     2.90858     3.52584    -0.85197    -0.48738    -0.10701
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.15 kB
  Total+kin.     5.221       4.781       5.435      -0.835      -0.665       0.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.16507580 eV

  energy  without entropy=     -459.90363860  energy(sigma->0) =     -460.03435720
 
 d Force =-0.6712709E-01[-0.843E-01,-0.499E-01]  d Energy =-0.6712239E-01-0.470E-05
 d Force =-0.1338205E+00[-0.171E+00,-0.965E-01]  d Ewald  =-0.1338262E+00 0.570E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2219


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.165076  see above
  kinetic energy EKIN   =         9.213955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.27 K)
  nose potential ES     =       -10.390635
  nose kinetic   EPS    =         0.000410
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341346 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6009
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        804.49        796.29

    ORTHCH:  cpu time    0.1024: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0838: real time    6.5091


--------------------------------------- Iteration   2031(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.6070: real time    1.6073
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7829: real time    1.8235

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.6202199E-01  (-0.9327358E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0675253 magnetization 

  free energy =  -0.460103053753E+03  energy without entropy=  -0.459841280620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2031(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0825: real time    1.0827
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2713: real time    1.2902

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1196811E-04  (-0.1199565E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0675271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7228
  0.7228

  free energy =  -0.460103065721E+03  energy without entropy=  -0.459841291427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2031(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1088
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0062: real time    1.0064
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1238: real time    1.1439

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1199301E-06  (-0.1900610E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0675271 magnetization 

  free energy =  -0.460103065841E+03  energy without entropy=  -0.459841291719E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.15767  -628.15059  -624.21543    -2.26296    -2.78032    -0.75147
  Hartree     5.44257     4.54629     5.52205    -0.11829    -0.72242    -0.57086
  E(xc)    -439.82888  -439.85310  -439.82035     0.03930     0.03535     0.00182
  Local      20.78643    22.17628    20.78908     0.75602     2.53825     1.04644
  n-local   378.20192   378.20192   378.20192     0.00000     0.00000     0.00000
  augment    17.19924    17.19924    17.19924     0.00000     0.00000     0.00000
  Kinetic   622.48491   623.12744   621.56156    -1.13849    -0.51179    -0.10506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.21704     9.33600    11.32658    -2.72442    -1.44093    -0.37913
  in kB       3.20815     2.93150     3.55654    -0.85547    -0.45245    -0.11905
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.16 kB
  Total+kin.     5.213       4.800       5.456      -0.844      -0.633       0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.10306584 eV

  energy  without entropy=     -459.84129172  energy(sigma->0) =     -459.97217878
 
 d Force =-0.6202856E-01[-0.791E-01,-0.450E-01]  d Energy =-0.6200996E-01-0.186E-04
 d Force =-0.1199831E+00[-0.157E+00,-0.830E-01]  d Ewald  =-0.1199899E+00 0.682E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.103066  see above
  kinetic energy EKIN   =         9.170697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.93 K)
  nose potential ES     =       -10.410061
  nose kinetic   EPS    =         0.001354
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341076 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5876
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        805.23        795.43

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1687: real time    6.5692


--------------------------------------- Iteration   2032(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1232
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6008: real time    1.6010
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    1.7767: real time    1.8305

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.5631806E-01  (-0.9439531E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0677055 magnetization 

  free energy =  -0.460046747659E+03  energy without entropy=  -0.459784635732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2032(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1216
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0821: real time    1.0824
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2927

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1222145E-04  (-0.1216133E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0677120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5806
  0.5806

  free energy =  -0.460046759881E+03  energy without entropy=  -0.459784647270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2032(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1122
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1974: real time    1.2141

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7157405E-07  (-0.2215319E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0677120 magnetization 

  free energy =  -0.460046759952E+03  energy without entropy=  -0.459784646203E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2280: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12594  -628.21848  -624.07445    -2.24130    -2.70814    -0.72273
  Hartree     5.44398     4.59886     5.52007    -0.10848    -0.71904    -0.55412
  E(xc)    -439.83526  -439.85958  -439.82864     0.04061     0.03498     0.00031
  Local      20.73571    22.03689    20.81788     0.75153     2.54233     0.95882
  n-local   378.24521   378.24521   378.24521     0.00000     0.00000     0.00000
  augment    17.20070    17.20070    17.20070     0.00000     0.00000     0.00000
  Kinetic   622.49416   623.30999   621.44926    -1.17489    -0.48463    -0.09457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.24707     9.40210    11.41853    -2.73254    -1.33449    -0.41229
  in kB       3.21757     2.95226     3.58541    -0.85802    -0.41903    -0.12946
  external pressure =        3.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.17 kB
  Total+kin.     5.207       4.820       5.480      -0.852      -0.600       0.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.04675995 eV

  energy  without entropy=     -459.78464620  energy(sigma->0) =     -459.91570308
 
 d Force =-0.5629651E-01[-0.732E-01,-0.394E-01]  d Energy =-0.5630589E-01 0.938E-05
 d Force =-0.1048165E+00[-0.142E+00,-0.681E-01]  d Ewald  =-0.1048239E+00 0.744E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.046760  see above
  kinetic energy EKIN   =         9.144350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.11 K)
  nose potential ES     =       -10.441459
  nose kinetic   EPS    =         0.002982
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340887 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.6149
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6396.91 KBytes
  max/ min on nodes  :        804.65        795.12

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.2205: real time    6.6717


--------------------------------------- Iteration   2033(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1214
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5940: real time    1.5944
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7712: real time    1.8118

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.5002856E-01  (-0.8998155E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0678502 magnetization 

  free energy =  -0.459996731323E+03  energy without entropy=  -0.459734297466E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2033(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0821: real time    1.0825
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2925

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9964987E-05  (-0.9958711E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0678558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757

  free energy =  -0.459996741288E+03  energy without entropy=  -0.459734306923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2033(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9711: real time    0.9714
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0875: real time    1.1120

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9769747E-07  (-0.1722193E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0678558 magnetization 

  free energy =  -0.459996741385E+03  energy without entropy=  -0.459734307090E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.09088  -628.30148  -623.93796    -2.21069    -2.63186    -0.69072
  Hartree     5.44540     4.64855     5.51137    -0.09642    -0.71301    -0.53628
  E(xc)    -439.84017  -439.86421  -439.83583     0.04167     0.03457    -0.00108
  Local      20.68645    21.91171    20.85974     0.73473     2.53726     0.87158
  n-local   378.28320   378.28320   378.28320     0.00000     0.00000     0.00000
  augment    17.20185    17.20185    17.20185     0.00000     0.00000     0.00000
  Kinetic   622.49472   623.49018   621.33189    -1.20716    -0.46007    -0.08285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26909     9.45831    11.50277    -2.73786    -1.23311    -0.43934
  in kB       3.22449     2.96991     3.61186    -0.85969    -0.38720    -0.13795
  external pressure =        3.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.18 kB
  Total+kin.     5.202       4.839       5.506      -0.858      -0.568       0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.99674139 eV

  energy  without entropy=     -459.73430709  energy(sigma->0) =     -459.86552424
 
 d Force =-0.5002404E-01[-0.668E-01,-0.332E-01]  d Energy =-0.5001857E-01-0.548E-05
 d Force =-0.8854678E-01[-0.125E+00,-0.520E-01]  d Ewald  =-0.8855446E-01 0.767E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.996741  see above
  kinetic energy EKIN   =         9.136054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.85 K)
  nose potential ES     =       -10.485477
  nose kinetic   EPS    =         0.005334
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340830 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5526
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        805.59        795.08

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.1125: real time    6.4874


--------------------------------------- Iteration   2034(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1276
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6009: real time    1.6011
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7765: real time    1.8242

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4335520E-01  (-0.9956077E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0679547 magnetization 

  free energy =  -0.459953386084E+03  energy without entropy=  -0.459690669906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2034(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0943: real time    1.0945
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2719: real time    1.3046

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1296494E-04  (-0.1293402E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0679637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  0.6678

  free energy =  -0.459953399049E+03  energy without entropy=  -0.459690685004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2034(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1165: real time    1.1168
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2424: real time    1.2580

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.9995665E-07  (-0.2241734E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0679637 magnetization 

  free energy =  -0.459953399149E+03  energy without entropy=  -0.459690682966E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.05320  -628.39893  -623.80676    -2.17079    -2.55170    -0.65518
  Hartree     5.44707     4.69470     5.49612    -0.08216    -0.70435    -0.51753
  E(xc)    -439.84369  -439.86694  -439.84116     0.04245     0.03411    -0.00234
  Local      20.63903    21.80218    20.91400     0.70545     2.52329     0.78586
  n-local   378.32129   378.32129   378.32129     0.00000     0.00000     0.00000
  augment    17.20275    17.20275    17.20275     0.00000     0.00000     0.00000
  Kinetic   622.48595   623.66687   621.21097    -1.23536    -0.43842    -0.07013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28770     9.51041    11.58570    -2.74041    -1.13708    -0.45932
  in kB       3.23033     2.98626     3.63791    -0.86049    -0.35704    -0.14422
  external pressure =        3.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.20 kB
  Total+kin.     5.199       4.859       5.537      -0.862      -0.536       0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.95339915 eV

  energy  without entropy=     -459.69068297  energy(sigma->0) =     -459.82204106
 
 d Force =-0.4336263E-01[-0.601E-01,-0.266E-01]  d Energy =-0.4334224E-01-0.204E-04
 d Force =-0.7142332E-01[-0.108E+00,-0.349E-01]  d Ewald  =-0.7143153E-01 0.821E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.953399  see above
  kinetic energy EKIN   =         9.146455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.18 K)
  nose potential ES     =       -10.542321
  nose kinetic   EPS    =         0.008358
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340907 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5623
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        805.31        794.92

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.2812: real time    6.6743


--------------------------------------- Iteration   2035(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6006: real time    1.6009
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7761: real time    1.8156

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3642809E-01  (-0.1020609E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0680447 magnetization 

  free energy =  -0.459916970960E+03  energy without entropy=  -0.459654036825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2035(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0819: real time    1.0824
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2719: real time    1.2906

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1104064E-04  (-0.1103494E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0680482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.459916982001E+03  energy without entropy=  -0.459654046706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2035(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0635: real time    1.0638
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1904: real time    1.2041

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1011413E-06  (-0.1895212E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0680482 magnetization 

  free energy =  -0.459916982102E+03  energy without entropy=  -0.459654047846E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01361  -628.50995  -623.68162    -2.12136    -2.46794    -0.61587
  Hartree     5.44822     4.73732     5.47435    -0.06545    -0.69319    -0.49832
  E(xc)    -439.84611  -439.86777  -439.84399     0.04291     0.03362    -0.00353
  Local      20.59483    21.70887    20.98016     0.66320     2.50092     0.70320
  n-local   378.34715   378.34715   378.34715     0.00000     0.00000     0.00000
  augment    17.20345    17.20345    17.20345     0.00000     0.00000     0.00000
  Kinetic   622.46786   623.83839   621.08768    -1.25966    -0.42008    -0.05699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29032     9.54597    11.65570    -2.74035    -1.04666    -0.47152
  in kB       3.23115     2.99743     3.65988    -0.86047    -0.32865    -0.14806
  external pressure =        3.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.21 kB
  Total+kin.     5.196       4.878       5.568      -0.865      -0.504       0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.91698210 eV

  energy  without entropy=     -459.65404785  energy(sigma->0) =     -459.78551497
 
 d Force =-0.3641194E-01[-0.531E-01,-0.197E-01]  d Energy =-0.3641705E-01 0.511E-05
 d Force =-0.5370461E-01[-0.902E-01,-0.172E-01]  d Ewald  =-0.5371302E-01 0.841E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.916982  see above
  kinetic energy EKIN   =         9.175733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.09 K)
  nose potential ES     =       -10.611735
  nose kinetic   EPS    =         0.011904
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341080 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5623
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        805.59        795.04

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.2174: real time    6.5843


--------------------------------------- Iteration   2036(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5842: real time    1.5844
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7602: real time    1.7951

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2920559E-01  (-0.1104666E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0681085 magnetization 

  free energy =  -0.459887776416E+03  energy without entropy=  -0.459624705507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2036(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1126
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0809: real time    1.0811
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2888

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9509421E-05  (-0.9441524E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0681030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5680
  0.5680

  free energy =  -0.459887785925E+03  energy without entropy=  -0.459624718447E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2036(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9909: real time    0.9911
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1157: real time    1.1327

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.2940624E-07  (-0.1914463E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0681030 magnetization 

  free energy =  -0.459887785954E+03  energy without entropy=  -0.459624715188E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2967
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0102
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.97276  -628.63339  -623.56336    -2.06223    -2.38091    -0.57253
  Hartree     5.44929     4.77606     5.44631    -0.04633    -0.67960    -0.47897
  E(xc)    -439.84764  -439.86684  -439.84395     0.04303     0.03314    -0.00473
  Local      20.55391    21.63241    21.05751     0.60808     2.47061     0.62483
  n-local   378.36682   378.36682   378.36682     0.00000     0.00000     0.00000
  augment    17.20392    17.20392    17.20392     0.00000     0.00000     0.00000
  Kinetic   622.44012   624.00368   620.96333    -1.28006    -0.40538    -0.04382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28217     9.57117    11.71908    -2.73752    -0.96214    -0.47522
  in kB       3.22859     3.00534     3.67979    -0.85958    -0.30211    -0.14922
  external pressure =        3.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      5.23 kB
  Total+kin.     5.192       4.897       5.603      -0.865      -0.472       0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.88778595 eV

  energy  without entropy=     -459.62471519  energy(sigma->0) =     -459.75625057
 
 d Force =-0.2918825E-01[-0.459E-01,-0.125E-01]  d Energy =-0.2919615E-01 0.790E-05
 d Force =-0.3567026E-01[-0.723E-01, 0.936E-03]  d Ewald  =-0.3567866E-01 0.841E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.887786  see above
  kinetic energy EKIN   =         9.223685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.58 K)
  nose potential ES     =       -10.692995
  nose kinetic   EPS    =         0.015727
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341369 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5527
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        805.55        795.74

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.1295: real time    6.4964


--------------------------------------- Iteration   2037(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5806: real time    1.5809
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7565: real time    1.7953

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2184119E-01  (-0.1400433E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0681297 magnetization 

  free energy =  -0.459865944736E+03  energy without entropy=  -0.459602842180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2037(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1105
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0572: real time    1.0575
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2339: real time    1.2628

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1439066E-04  (-0.1438550E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0681206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  0.6830

  free energy =  -0.459865959127E+03  energy without entropy=  -0.459602855567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2037(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1085
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0177: real time    1.0178
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1401: real time    1.1551

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1486396E-06  (-0.2265984E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0681206 magnetization 

  free energy =  -0.459865959276E+03  energy without entropy=  -0.459602857236E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.93124  -628.76784  -623.45281    -1.99337    -2.29105    -0.52491
  Hartree     5.44993     4.81087     5.41212    -0.02475    -0.66367    -0.45985
  E(xc)    -439.84837  -439.86448  -439.84105     0.04281     0.03273    -0.00596
  Local      20.51686    21.57286    21.14557     0.54017     2.43291     0.55208
  n-local   378.38319   378.38319   378.38319     0.00000     0.00000     0.00000
  augment    17.20409    17.20409    17.20409     0.00000     0.00000     0.00000
  Kinetic   622.40327   624.16126   620.83879    -1.29677    -0.39469    -0.03120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26624     9.58845    11.77841    -2.73192    -0.88377    -0.46983
  in kB       3.22360     3.01077     3.69841    -0.85782    -0.27750    -0.14753
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.25 kB
  Total+kin.     5.190       4.916       5.641      -0.865      -0.441       0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.86595928 eV

  energy  without entropy=     -459.60285724  energy(sigma->0) =     -459.73440826
 
 d Force =-0.2182357E-01[-0.386E-01,-0.506E-02]  d Energy =-0.2182668E-01 0.311E-05
 d Force =-0.1761549E-01[-0.544E-01, 0.192E-01]  d Ewald  =-0.1762377E-01 0.829E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.865959  see above
  kinetic energy EKIN   =         9.289591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.62 K)
  nose potential ES     =       -10.784919
  nose kinetic   EPS    =         0.019511
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341776 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5583
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        805.51        796.17

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1159: real time    6.4795


--------------------------------------- Iteration   2038(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6100: real time    1.6103
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7863: real time    1.8239

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1446960E-01  (-0.1519861E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0681055 magnetization 

  free energy =  -0.459851489529E+03  energy without entropy=  -0.459588474962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2038(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0823: real time    1.0827
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2697: real time    1.2894

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1325037E-04  (-0.1316528E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0681005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5810
  0.5810

  free energy =  -0.459851502780E+03  energy without entropy=  -0.459588495657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2038(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1177
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1507: real time    1.1511
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2774: real time    1.2990

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.6799655E-07  (-0.2513189E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0681005 magnetization 

  free energy =  -0.459851502848E+03  energy without entropy=  -0.459588490871E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.88960  -628.91165  -623.35077    -1.91484    -2.19884    -0.47275
  Hartree     5.45063     4.84170     5.37178    -0.00081    -0.64568    -0.44115
  E(xc)    -439.84800  -439.86115  -439.83560     0.04232     0.03244    -0.00715
  Local      20.48339    21.53003    21.24399     0.45986     2.38865     0.48596
  n-local   378.38627   378.38627   378.38627     0.00000     0.00000     0.00000
  augment    17.20394    17.20394    17.20394     0.00000     0.00000     0.00000
  Kinetic   622.35735   624.31035   620.71523    -1.30986    -0.38830    -0.01960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23249     9.58801    11.82334    -2.72333    -0.81173    -0.45467
  in kB       3.21300     3.01063     3.71252    -0.85512    -0.25488    -0.14277
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.27 kB
  Total+kin.     5.185       4.932       5.679      -0.862      -0.410       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.85150285 eV

  energy  without entropy=     -459.58849087  energy(sigma->0) =     -459.71999686
 
 d Force =-0.1448313E-01[-0.313E-01, 0.237E-02]  d Energy =-0.1445643E-01-0.267E-04
 d Force = 0.1507083E-03[-0.370E-01, 0.373E-01]  d Ewald  = 0.1428380E-03 0.787E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.851503  see above
  kinetic energy EKIN   =         9.372170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.19 K)
  nose potential ES     =       -10.885878
  nose kinetic   EPS    =         0.022892
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342319 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5715
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        805.00        796.88

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.3278: real time    6.6999


--------------------------------------- Iteration   2039(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6062: real time    1.6064
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7828: real time    1.8227

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.7290218E-02  (-0.1449118E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0680559 magnetization 

  free energy =  -0.459844212561E+03  energy without entropy=  -0.459581428826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2039(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1203019E-04  (-0.1200174E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0680486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806

  free energy =  -0.459844224592E+03  energy without entropy=  -0.459581440383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2039(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0388: real time    1.0390
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1627: real time    1.1803

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1096173E-06  (-0.2075867E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0680486 magnetization 

  free energy =  -0.459844224701E+03  energy without entropy=  -0.459581442064E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.84835  -629.06292  -623.25806    -1.82684    -2.10486    -0.41581
  Hartree     5.45096     4.86849     5.32597     0.02546    -0.62579    -0.42317
  E(xc)    -439.84598  -439.85742  -439.82800     0.04166     0.03231    -0.00817
  Local      20.45403    21.50351    21.35167     0.36756     2.33860     0.42749
  n-local   378.38630   378.38630   378.38630     0.00000     0.00000     0.00000
  augment    17.20350    17.20350    17.20350     0.00000     0.00000     0.00000
  Kinetic   622.30345   624.44989   620.59348    -1.31941    -0.38654    -0.00956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19243     9.57986    11.86337    -2.71157    -0.74627    -0.42922
  in kB       3.20042     3.00807     3.72509    -0.85143    -0.23433    -0.13478
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.28 kB
  Total+kin.     5.181       4.949       5.721      -0.858      -0.380       0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.84422470 eV

  energy  without entropy=     -459.58144206  energy(sigma->0) =     -459.71283338
 
 d Force =-0.7311907E-02[-0.243E-01, 0.969E-02]  d Energy =-0.7278146E-02-0.338E-04
 d Force = 0.1730544E-01[-0.202E-01, 0.549E-01]  d Ewald  = 0.1729858E-01 0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.844225  see above
  kinetic energy EKIN   =         9.469594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.22 K)
  nose potential ES     =       -10.993837
  nose kinetic   EPS    =         0.025506
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342961 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3784: real time    0.5709
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        804.73        796.21

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1956: real time    6.5966


--------------------------------------- Iteration   2040(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6045: real time    1.6050
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7794: real time    1.8234

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4386665E-03  (-0.1444855E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0679775 magnetization 

  free energy =  -0.459843785925E+03  energy without entropy=  -0.459581381326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2040(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0578: real time    1.0580
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2678

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1563590E-04  (-0.1559673E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0679711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.459843801561E+03  energy without entropy=  -0.459581405882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2040(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1109
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0941: real time    1.0942
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2138: real time    1.2338

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1378057E-06  (-0.2693397E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0679711 magnetization 

  free energy =  -0.459843801699E+03  energy without entropy=  -0.459581400604E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3334: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80792  -629.21949  -623.17546    -1.72970    -2.00972    -0.35389
  Hartree     5.45151     4.89158     5.27460     0.05384    -0.60418    -0.40607
  E(xc)    -439.84161  -439.85391  -439.81859     0.04088     0.03235    -0.00889
  Local      20.42817    21.49212    21.46845     0.26408     2.28344     0.37742
  n-local   378.37495   378.37495   378.37495     0.00000     0.00000     0.00000
  augment    17.20285    17.20285    17.20285     0.00000     0.00000     0.00000
  Kinetic   622.24205   624.57955   620.47468    -1.32548    -0.38954    -0.00149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.13852     9.55616    11.88999    -2.69638    -0.68765    -0.39293
  in kB       3.18349     3.00063     3.73345    -0.84666    -0.21592    -0.12338
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      5.30 kB
  Total+kin.     5.176       4.963       5.762      -0.851      -0.350       0.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.84380170 eV

  energy  without entropy=     -459.58140060  energy(sigma->0) =     -459.71260115
 
 d Force =-0.4193763E-03[-0.176E-01, 0.167E-01]  d Energy =-0.4230024E-03 0.363E-05
 d Force = 0.3354830E-01[-0.451E-02, 0.716E-01]  d Ewald  = 0.3354231E-01 0.599E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.843802  see above
  kinetic energy EKIN   =         9.579515
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.63 K)
  nose potential ES     =       -11.106389
  nose kinetic   EPS    =         0.027030
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343646 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3808: real time    0.5964
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        803.79        795.12

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.2244: real time    6.6281


--------------------------------------- Iteration   2041(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6063: real time    1.6065
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7817: real time    1.8178

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.6054883E-02  (-0.1374941E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0678781 magnetization 

  free energy =  -0.459849856444E+03  energy without entropy=  -0.459588000580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2041(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1281
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2836

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1461022E-04  (-0.1458096E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0678607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.6548

  free energy =  -0.459849871054E+03  energy without entropy=  -0.459588014849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2041(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1119
    SETDIJ:  cpu time    0.0271: real time    0.0275
     EDDAV:  cpu time    1.0515: real time    1.0518
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1754: real time    1.1940

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1432263E-06  (-0.2579512E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0678607 magnetization 

  free energy =  -0.459849871197E+03  energy without entropy=  -0.459588017536E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3328: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.76869  -629.37898  -623.10377    -1.62388    -1.91411    -0.28680
  Hartree     5.45159     4.91093     5.21834     0.08433    -0.58095    -0.39009
  E(xc)    -439.83435  -439.85104  -439.80747     0.03997     0.03253    -0.00925
  Local      20.40658    21.49478    21.59319     0.15011     2.22396     0.33646
  n-local   378.35786   378.35786   378.35786     0.00000     0.00000     0.00000
  augment    17.20193    17.20193    17.20193     0.00000     0.00000     0.00000
  Kinetic   622.17360   624.69882   620.35961    -1.32828    -0.39756     0.00409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07703     9.52282    11.90820    -2.67775    -0.63614    -0.34560
  in kB       3.16418     2.99016     3.73917    -0.84081    -0.19975    -0.10852
  external pressure =        3.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      5.32 kB
  Total+kin.     5.170       4.976       5.803      -0.843      -0.321       0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.84987120 eV

  energy  without entropy=     -459.58801754  energy(sigma->0) =     -459.71894437
 
 d Force = 0.6067865E-02[-0.113E-01, 0.234E-01]  d Energy = 0.6069498E-02-0.163E-05
 d Force = 0.4857210E-01[ 0.993E-02, 0.872E-01]  d Ewald  = 0.4856744E-01 0.466E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.849871  see above
  kinetic energy EKIN   =         9.699069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.34 K)
  nose potential ES     =       -11.220824
  nose kinetic   EPS    =         0.027228
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344398 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.5990
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        803.91        795.20

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1989: real time    6.6196


--------------------------------------- Iteration   2042(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1239
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6081: real time    1.6086
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7841: real time    1.8295

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1199571E-01  (-0.1279977E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0677322 magnetization 

  free energy =  -0.459861866764E+03  energy without entropy=  -0.459600725808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2042(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1074
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0593: real time    1.0598
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2412: real time    1.2616

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1291391E-04  (-0.1284649E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0677133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553

  free energy =  -0.459861879677E+03  energy without entropy=  -0.459600749109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2042(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1121
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0186: real time    1.0189
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1428: real time    1.1596

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1037092E-06  (-0.2392909E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0677133 magnetization 

  free energy =  -0.459861879781E+03  energy without entropy=  -0.459600743308E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.73099  -629.53880  -623.04371    -1.51001    -1.81878    -0.21441
  Hartree     5.45185     4.92732     5.15752     0.11664    -0.55648    -0.37527
  E(xc)    -439.82399  -439.84890  -439.79468     0.03894     0.03283    -0.00926
  Local      20.38852    21.50925    21.72519     0.02687     2.16117     0.30500
  n-local   378.34167   378.34167   378.34167     0.00000     0.00000     0.00000
  augment    17.20073    17.20073    17.20073     0.00000     0.00000     0.00000
  Kinetic   622.09892   624.80748   620.24945    -1.32789    -0.41064     0.00671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01522     9.48726    11.92468    -2.65544    -0.59191    -0.28721
  in kB       3.14477     2.97900     3.74434    -0.83381    -0.18586    -0.09019
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.33 kB
  Total+kin.     5.164       4.990       5.847      -0.833      -0.292       0.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.86187978 eV

  energy  without entropy=     -459.60074331  energy(sigma->0) =     -459.73131154
 
 d Force = 0.1199230E-01[-0.564E-02, 0.296E-01]  d Energy = 0.1200858E-01-0.163E-04
 d Force = 0.6207180E-01[ 0.228E-01, 0.101E+00]  d Ewald  = 0.6206852E-01 0.328E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.861880  see above
  kinetic energy EKIN   =         9.824870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.25 K)
  nose potential ES     =       -11.334190
  nose kinetic   EPS    =         0.025994
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345206 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.5655
    FEWALD:  cpu time    0.0242: real time    0.0260

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        804.80        795.43

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1615: real time    6.5343


--------------------------------------- Iteration   2043(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.6039: real time    1.6054
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7796: real time    1.8222

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1714011E-01  (-0.1256934E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0675569 magnetization 

  free energy =  -0.459879019789E+03  energy without entropy=  -0.459618775836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2043(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1197
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0709: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2870

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1650595E-04  (-0.1644975E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0675399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6819
  0.6819

  free energy =  -0.459879036295E+03  energy without entropy=  -0.459618791647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2043(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0630: real time    1.0634
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1899: real time    1.2098

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1600915E-06  (-0.2903217E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0675399 magnetization 

  free energy =  -0.459879036455E+03  energy without entropy=  -0.459618795343E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3354: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.69511  -629.69619  -622.99599    -1.38886    -1.72451    -0.13661
  Hartree     5.45205     4.94059     5.09245     0.15059    -0.53104    -0.36189
  E(xc)    -439.81086  -439.84716  -439.78037     0.03783     0.03325    -0.00892
  Local      20.37417    21.53391    21.86382    -0.10450     2.09610     0.28367
  n-local   378.31922   378.31922   378.31922     0.00000     0.00000     0.00000
  augment    17.19933    17.19933    17.19933     0.00000     0.00000     0.00000
  Kinetic   622.01890   624.90586   620.14487    -1.32450    -0.42895     0.00605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94622     9.44406    11.93185    -2.62944    -0.55515    -0.21770
  in kB       3.12311     2.96543     3.74660    -0.82564    -0.17432    -0.06836
  external pressure =        3.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.35 kB
  Total+kin.     5.157       5.001       5.890      -0.822      -0.265       0.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.87903645 eV

  energy  without entropy=     -459.61879534  energy(sigma->0) =     -459.74891590
 
 d Force = 0.1715358E-01[-0.845E-03, 0.352E-01]  d Energy = 0.1715667E-01-0.310E-05
 d Force = 0.7379594E-01[ 0.338E-01, 0.114E+00]  d Ewald  = 0.7379435E-01 0.159E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1931


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.879036  see above
  kinetic energy EKIN   =         9.953023
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.24 K)
  nose potential ES     =       -11.443385
  nose kinetic   EPS    =         0.023380
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346018 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.5531
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        804.69        796.05

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.2209: real time    6.5828


--------------------------------------- Iteration   2044(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1249
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6058: real time    1.6062
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7829: real time    1.8273

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2139523E-01  (-0.1192989E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0673702 magnetization 

  free energy =  -0.459900431522E+03  energy without entropy=  -0.459641255079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2044(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1240
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0689: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2889

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1597371E-04  (-0.1590899E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0673532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657

  free energy =  -0.459900447496E+03  energy without entropy=  -0.459641280566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2044(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1044
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0600: real time    1.0605
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1806: real time    1.1936

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1401645E-06  (-0.2781843E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0673532 magnetization 

  free energy =  -0.459900447636E+03  energy without entropy=  -0.459641275526E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2281: real time    0.2285
    MIXING:  cpu time    0.0862: real time    0.0862
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.66132  -629.84825  -622.96124    -1.26136    -1.63207    -0.05342
  Hartree     5.45285     4.95175     5.02363     0.18586    -0.50489    -0.34976
  E(xc)    -439.79582  -439.84520  -439.76518     0.03665     0.03377    -0.00830
  Local      20.36282    21.56572    22.00820    -0.24253     2.02969     0.27240
  n-local   378.28635   378.28635   378.28635     0.00000     0.00000     0.00000
  augment    17.19786    17.19786    17.19786     0.00000     0.00000     0.00000
  Kinetic   621.93444   624.99426   620.04725    -1.31811    -0.45224     0.00178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86568     9.39099    11.92537    -2.59948    -0.52574    -0.13729
  in kB       3.09782     2.94877     3.74456    -0.81624    -0.16508    -0.04311
  external pressure =        3.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.36 kB
  Total+kin.     5.146       5.010       5.929      -0.808      -0.238       0.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.90044764 eV

  energy  without entropy=     -459.64127553  energy(sigma->0) =     -459.77086158
 
 d Force = 0.2142157E-01[ 0.310E-02, 0.397E-01]  d Energy = 0.2141118E-01 0.104E-04
 d Force = 0.8351795E-01[ 0.428E-01, 0.124E+00]  d Ewald  = 0.8351796E-01-0.113E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.900448  see above
  kinetic energy EKIN   =        10.079272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.16 K)
  nose potential ES     =       -11.545246
  nose kinetic   EPS    =         0.019610
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346812 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3806: real time    0.5640
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        804.77        796.84

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.3016: real time    6.7210


--------------------------------------- Iteration   2045(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1256
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6082: real time    1.6085
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7843: real time    1.8291

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2472339E-01  (-0.1157654E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0671797 magnetization 

  free energy =  -0.459925170881E+03  energy without entropy=  -0.459667239444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2045(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0705: real time    1.0709
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1379727E-04  (-0.1374897E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0671582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696

  free energy =  -0.459925184678E+03  energy without entropy=  -0.459667251407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2045(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1040
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0385: real time    1.0387
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1565: real time    1.1714

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1243334E-06  (-0.2537087E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0671582 magnetization 

  free energy =  -0.459925184803E+03  energy without entropy=  -0.459667255733E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.62985  -629.99197  -622.94004    -1.12855    -1.54223     0.03509
  Hartree     5.45389     4.96066     4.95174     0.22214    -0.47843    -0.33913
  E(xc)    -439.78021  -439.84222  -439.75019     0.03545     0.03436    -0.00749
  Local      20.35484    21.60243    22.15744    -0.38579     1.96315     0.27139
  n-local   378.26229   378.26229   378.26229     0.00000     0.00000     0.00000
  augment    17.19632    17.19632    17.19632     0.00000     0.00000     0.00000
  Kinetic   621.84660   625.07362   619.95700    -1.30874    -0.48055    -0.00621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.79238     9.34963    11.92306    -2.56549    -0.50370    -0.04634
  in kB       3.07480     2.93578     3.74383    -0.80556    -0.15816    -0.01455
  external pressure =        3.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.38 kB
  Total+kin.     5.136       5.022       5.968      -0.793      -0.213       0.279


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.92518480 eV

  energy  without entropy=     -459.66725573  energy(sigma->0) =     -459.79622027
 
 d Force = 0.2472652E-01[ 0.603E-02, 0.434E-01]  d Energy = 0.2473717E-01-0.107E-04
 d Force = 0.9105050E-01[ 0.495E-01, 0.133E+00]  d Ewald  = 0.9105239E-01-0.190E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.925185  see above
  kinetic energy EKIN   =        10.199181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.88 K)
  nose potential ES     =       -11.636659
  nose kinetic   EPS    =         0.015070
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347592 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3795: real time    0.5544
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        804.26        796.41

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1690: real time    6.5586


--------------------------------------- Iteration   2046(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1224
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6056: real time    1.6060
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7819: real time    1.8237

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2702268E-01  (-0.1067357E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0669807 magnetization 

  free energy =  -0.459952207359E+03  energy without entropy=  -0.459695679553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2046(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1744: real time    0.1893
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0657: real time    1.0659
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3328: real time    1.3499

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1587108E-04  (-0.1583070E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0669606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.6810

  free energy =  -0.459952223230E+03  energy without entropy=  -0.459695705443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2046(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1070
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0809: real time    1.0812
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.2057: real time    1.2178

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1507310E-06  (-0.2818737E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0669606 magnetization 

  free energy =  -0.459952223381E+03  energy without entropy=  -0.459695700335E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.60090  -630.12434  -622.93290    -0.99163    -1.45573     0.12873
  Hartree     5.45579     4.96883     4.87720     0.25914    -0.45184    -0.32986
  E(xc)    -439.76538  -439.83748  -439.73659     0.03421     0.03496    -0.00654
  Local      20.34956    21.64011    22.31089    -0.53272     1.89733     0.28029
  n-local   378.22765   378.22765   378.22765     0.00000     0.00000     0.00000
  augment    17.19476    17.19476    17.19476     0.00000     0.00000     0.00000
  Kinetic   621.75609   625.14442   619.87528    -1.29639    -0.51353    -0.01800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70607     9.30246    11.90480    -2.52739    -0.48882     0.05463
  in kB       3.04770     2.92097     3.73810    -0.79360    -0.15349     0.01715
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.38 kB
  Total+kin.     5.120       5.030       6.002      -0.776      -0.189       0.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.95222338 eV

  energy  without entropy=     -459.69570034  energy(sigma->0) =     -459.82396186
 
 d Force = 0.2702395E-01[ 0.799E-02, 0.461E-01]  d Energy = 0.2703858E-01-0.146E-04
 d Force = 0.9627936E-01[ 0.540E-01, 0.139E+00]  d Ewald  = 0.9628274E-01-0.338E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.952223  see above
  kinetic energy EKIN   =        10.308292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.27 K)
  nose potential ES     =       -11.714666
  nose kinetic   EPS    =         0.010280
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348318 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3711: real time    0.6122
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        804.49        796.64

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.3538: real time    6.7810


--------------------------------------- Iteration   2047(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5948: real time    1.5952
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7712: real time    1.8094

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2828336E-01  (-0.1047118E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0667866 magnetization 

  free energy =  -0.459980506587E+03  energy without entropy=  -0.459725538703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2047(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1529773E-04  (-0.1525042E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0667666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112

  free energy =  -0.459980521885E+03  energy without entropy=  -0.459725553396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2047(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1206: real time    0.1314
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0614: real time    1.0616
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2105: real time    1.2220

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1516892E-06  (-0.2596008E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0667666 magnetization 

  free energy =  -0.459980522036E+03  energy without entropy=  -0.459725556912E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.57467  -630.24239  -622.94023    -0.85191    -1.37324     0.22721
  Hartree     5.45794     4.97568     4.80078     0.29639    -0.42535    -0.32194
  E(xc)    -439.75235  -439.83053  -439.72511     0.03290     0.03559    -0.00541
  Local      20.34756    21.67699    22.46748    -0.68165     1.83322     0.29869
  n-local   378.19471   378.19471   378.19471     0.00000     0.00000     0.00000
  augment    17.19322    17.19322    17.19322     0.00000     0.00000     0.00000
  Kinetic   621.66356   625.20762   619.80294    -1.28106    -0.55110    -0.03364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61847     9.26380    11.88229    -2.48534    -0.48088     0.16491
  in kB       3.02020     2.90883     3.73103    -0.78039    -0.15099     0.05178
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.39 kB
  Total+kin.     5.100       5.039       6.031      -0.758      -0.167       0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.98052204 eV

  energy  without entropy=     -459.72555691  energy(sigma->0) =     -459.85303947
 
 d Force = 0.2829124E-01[ 0.891E-02, 0.477E-01]  d Energy = 0.2829866E-01-0.742E-05
 d Force = 0.9914508E-01[ 0.561E-01, 0.142E+00]  d Ewald  = 0.9914994E-01-0.486E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.980522  see above
  kinetic energy EKIN   =        10.402315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.19 K)
  nose potential ES     =       -11.776576
  nose kinetic   EPS    =         0.005835
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348949 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3776: real time    0.6408
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        804.69        796.09

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.2205: real time    6.6826


--------------------------------------- Iteration   2048(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5903: real time    1.5905
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7667: real time    1.8047

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2857112E-01  (-0.1034938E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0665983 magnetization 

  free energy =  -0.460009093006E+03  energy without entropy=  -0.459755809125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2048(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2051: real time    0.2206
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0571: real time    1.0574
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3553: real time    1.3719

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1504550E-04  (-0.1499775E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0665762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972

  free energy =  -0.460009108051E+03  energy without entropy=  -0.459755832353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2048(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0657: real time    1.0666
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1877: real time    1.2183

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.1509802E-06  (-0.2631331E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0665762 magnetization 

  free energy =  -0.460009108202E+03  energy without entropy=  -0.459755828295E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2940: real time    0.2944
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.55134  -630.34327  -622.96237    -0.71078    -1.29533     0.33013
  Hartree     5.46105     4.98310     4.72303     0.33362    -0.39933    -0.31526
  E(xc)    -439.74161  -439.82138  -439.71577     0.03146     0.03636    -0.00405
  Local      20.34792    21.70893    22.62626    -0.83090     1.77181     0.32595
  n-local   378.16122   378.16122   378.16122     0.00000     0.00000     0.00000
  augment    17.19169    17.19169    17.19169     0.00000     0.00000     0.00000
  Kinetic   621.57015   625.26329   619.74121    -1.26261    -0.59266    -0.05300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52759     9.23209    11.85380    -2.43921    -0.47915     0.28376
  in kB       2.99166     2.89887     3.72209    -0.76591    -0.15045     0.08910
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.39 kB
  Total+kin.     5.075       5.046       6.054      -0.738      -0.146       0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.00910820 eV

  energy  without entropy=     -459.75582829  energy(sigma->0) =     -459.88246825
 
 d Force = 0.2855535E-01[ 0.889E-02, 0.482E-01]  d Energy = 0.2858617E-01-0.308E-04
 d Force = 0.9968110E-01[ 0.560E-01, 0.143E+00]  d Ewald  = 0.9968759E-01-0.649E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2150


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.009108  see above
  kinetic energy EKIN   =        10.477350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.53 K)
  nose potential ES     =       -11.820071
  nose kinetic   EPS    =         0.002338
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349491 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3798: real time    0.6034
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        804.34        796.37

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.3021: real time    6.7360


--------------------------------------- Iteration   2049(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1267
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6046: real time    1.6051
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.7831: real time    1.8291

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2784299E-01  (-0.9654579E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0664151 magnetization 

  free energy =  -0.460036951046E+03  energy without entropy=  -0.459785464786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2049(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1158
    SETDIJ:  cpu time    0.0468: real time    0.0472
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    1.2764: real time    1.3053

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1497069E-04  (-0.1492934E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0663961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7436
  0.7436

  free energy =  -0.460036966016E+03  energy without entropy=  -0.459785478291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2049(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1068
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0739: real time    1.0741
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1977: real time    1.2103

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1370381E-06  (-0.2652181E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0663961 magnetization 

  free energy =  -0.460036966153E+03  energy without entropy=  -0.459785482644E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.53108  -630.42437  -622.99953    -0.56971    -1.22250     0.43697
  Hartree     5.46470     4.99024     4.64441     0.37025    -0.37426    -0.30972
  E(xc)    -439.73301  -439.81058  -439.70792     0.02983     0.03739    -0.00247
  Local      20.35086    21.73486    22.78639    -0.97858     1.71421     0.36127
  n-local   378.12941   378.12941   378.12941     0.00000     0.00000     0.00000
  augment    17.19025    17.19025    17.19025     0.00000     0.00000     0.00000
  Kinetic   621.47689   625.31208   619.69056    -1.24099    -0.63792    -0.07589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.43653     9.21040    11.82209    -2.38920    -0.48307     0.41017
  in kB       2.96306     2.89206     3.71213    -0.75021    -0.15168     0.12879
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.39 kB
  Total+kin.     5.045       5.054       6.071      -0.717      -0.126       0.373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.03696615 eV

  energy  without entropy=     -459.78548264  energy(sigma->0) =     -459.91122440
 
 d Force = 0.2784297E-01[ 0.787E-02, 0.478E-01]  d Energy = 0.2785795E-01-0.150E-04
 d Force = 0.9799362E-01[ 0.537E-01, 0.142E+00]  d Ewald  = 0.9800090E-01-0.728E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.036966  see above
  kinetic energy EKIN   =        10.530057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.16 K)
  nose potential ES     =       -11.843300
  nose kinetic   EPS    =         0.000325
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349884 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3803: real time    0.6154
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        804.57        795.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.2500: real time    6.6846


--------------------------------------- Iteration   2050(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5944: real time    1.5946
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7698: real time    1.8088

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2611816E-01  (-0.9623547E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0662549 magnetization 

  free energy =  -0.460063084173E+03  energy without entropy=  -0.459813475515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2050(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    1.2808

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1498018E-04  (-0.1492865E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0662402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031

  free energy =  -0.460063099153E+03  energy without entropy=  -0.459813498317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2050(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1455: real time    0.2009
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0628: real time    1.0637
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2919

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1263802E-06  (-0.2519856E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0662402 magnetization 

  free energy =  -0.460063099280E+03  energy without entropy=  -0.459813494808E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.51410  -630.48331  -623.05184    -0.43018    -1.15508     0.54710
  Hartree     5.46946     4.99922     4.56527     0.40608    -0.35021    -0.30492
  E(xc)    -439.72594  -439.79918  -439.70094     0.02801     0.03869    -0.00073
  Local      20.35546    21.75086    22.94709    -1.12300     1.66101     0.40343
  n-local   378.09552   378.09552   378.09552     0.00000     0.00000     0.00000
  augment    17.18901    17.18901    17.18901     0.00000     0.00000     0.00000
  Kinetic   621.38526   625.35399   619.65212    -1.21620    -0.68616    -0.10203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34316     9.19462    11.78473    -2.33529    -0.49176     0.54285
  in kB       2.93375     2.88710     3.70040    -0.73328    -0.15441     0.17045
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.38 kB
  Total+kin.     5.010       5.059       6.081      -0.694      -0.108       0.395


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.06309928 eV

  energy  without entropy=     -459.81349481  energy(sigma->0) =     -459.93829704
 
 d Force = 0.2613168E-01[ 0.584E-02, 0.464E-01]  d Energy = 0.2613313E-01-0.144E-05
 d Force = 0.9427260E-01[ 0.495E-01, 0.139E+00]  d Ewald  = 0.9428094E-01-0.834E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.063099  see above
  kinetic energy EKIN   =        10.557762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.02 K)
  nose potential ES     =       -11.844963
  nose kinetic   EPS    =         0.000188
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350111 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3786: real time    0.6118
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        804.61        795.78

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    6.2538: real time    6.7396


--------------------------------------- Iteration   2051(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5670: real time    1.5673
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7434: real time    1.7817

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2358767E-01  (-0.9848363E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0661225 magnetization 

  free energy =  -0.460086686822E+03  energy without entropy=  -0.459839013904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2051(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1161
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0621: real time    1.0623
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2728

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1730421E-04  (-0.1724946E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0661100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6563
  0.6563

  free energy =  -0.460086704126E+03  energy without entropy=  -0.459839027771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2051(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0532: real time    1.0538
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1782: real time    1.1941

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1309286E-06  (-0.2865673E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0661100 magnetization 

  free energy =  -0.460086704257E+03  energy without entropy=  -0.459839032228E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.50060  -630.51811  -623.11932    -0.29369    -1.09332     0.65978
  Hartree     5.47454     5.00869     4.48655     0.44053    -0.32746    -0.30078
  E(xc)    -439.71953  -439.78851  -439.69466     0.02604     0.04017     0.00114
  Local      20.36221    21.75696    23.10713    -1.26228     1.61302     0.45139
  n-local   378.06761   378.06761   378.06761     0.00000     0.00000     0.00000
  augment    17.18796    17.18796    17.18796     0.00000     0.00000     0.00000
  Kinetic   621.29618   625.38934   619.62607    -1.18812    -0.73707    -0.13108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25687     9.19244    11.74984    -2.27752    -0.50466     0.68045
  in kB       2.90665     2.88642     3.68944    -0.71514    -0.15846     0.21366
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.37 kB
  Total+kin.     4.972       5.064       6.085      -0.671      -0.092       0.417


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.08670426 eV

  energy  without entropy=     -459.83903223  energy(sigma->0) =     -459.96286824
 
 d Force = 0.2357815E-01[ 0.312E-02, 0.440E-01]  d Energy = 0.2360498E-01-0.268E-04
 d Force = 0.8876345E-01[ 0.437E-01, 0.134E+00]  d Ewald  = 0.8877213E-01-0.868E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2215


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.086704  see above
  kinetic energy EKIN   =        10.558766
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.06 K)
  nose potential ES     =       -11.824376
  nose kinetic   EPS    =         0.002114
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350201 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3795: real time    0.5790
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        805.04        795.98

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    6.1795: real time    6.5803


--------------------------------------- Iteration   2052(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1242
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.6105: real time    1.6111
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7864: real time    1.8301

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2039827E-01  (-0.8360161E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0660141 magnetization 

  free energy =  -0.460107102397E+03  energy without entropy=  -0.459861381256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2052(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1078
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0617: real time    1.0619
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2647

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1410987E-04  (-0.1407324E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0660055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7223
  0.7223

  free energy =  -0.460107116507E+03  energy without entropy=  -0.459861400075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2052(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0077: real time    1.0078
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1324: real time    1.1478

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1211820E-06  (-0.2436209E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0660055 magnetization 

  free energy =  -0.460107116628E+03  energy without entropy=  -0.459861398073E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3332: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.49076  -630.52719  -623.20187    -0.16170    -1.03731     0.77418
  Hartree     5.48069     5.02099     4.40859     0.47329    -0.30620    -0.29697
  E(xc)    -439.71295  -439.77973  -439.68943     0.02399     0.04169     0.00314
  Local      20.36996    21.74955    23.26598    -1.39477     1.57087     0.50377
  n-local   378.04148   378.04148   378.04148     0.00000     0.00000     0.00000
  augment    17.18709    17.18709    17.18709     0.00000     0.00000     0.00000
  Kinetic   621.21097   625.41792   619.61305    -1.15677    -0.79001    -0.16276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.17499     9.19861    11.71339    -2.21596    -0.52096     0.82137
  in kB       2.88094     2.88836     3.67800    -0.69581    -0.16358     0.25791
  external pressure =        3.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.36 kB
  Total+kin.     4.929       5.067       6.081      -0.646      -0.078       0.437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.10711663 eV

  energy  without entropy=     -459.86139807  energy(sigma->0) =     -459.98425735
 
 d Force = 0.2040497E-01[-0.179E-03, 0.410E-01]  d Energy = 0.2041237E-01-0.740E-05
 d Force = 0.8179155E-01[ 0.365E-01, 0.127E+00]  d Ewald  = 0.8179996E-01-0.841E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.107117  see above
  kinetic energy EKIN   =        10.532480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.24 K)
  nose potential ES     =       -11.781516
  nose kinetic   EPS    =         0.006053
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350101 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3802: real time    0.5841
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6406.13 KBytes
  max/ min on nodes  :        804.34        796.80

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.1573: real time    6.5432


--------------------------------------- Iteration   2053(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1292
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5748: real time    1.5750
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7505: real time    1.7991

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1674181E-01  (-0.8132559E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0659242 magnetization 

  free energy =  -0.460123858316E+03  energy without entropy=  -0.459880085402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2053(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0717: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2793

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1417371E-04  (-0.1413954E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0659237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7173
  0.7173

  free energy =  -0.460123872489E+03  energy without entropy=  -0.459880096943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2053(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1044
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0525: real time    1.0528
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1742: real time    1.1854

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1319577E-06  (-0.2520658E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0659237 magnetization 

  free energy =  -0.460123872621E+03  energy without entropy=  -0.459880100775E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0860: real time    0.0860
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.48480  -630.50948  -623.29928    -0.03557    -0.98699     0.88941
  Hartree     5.48723     5.03441     4.33218     0.50398    -0.28677    -0.29332
  E(xc)    -439.70570  -439.77355  -439.68576     0.02188     0.04317     0.00531
  Local      20.37916    21.72951    23.42269    -1.51898     1.53536     0.55929
  n-local   378.02312   378.02312   378.02312     0.00000     0.00000     0.00000
  augment    17.18639    17.18639    17.18639     0.00000     0.00000     0.00000
  Kinetic   621.13048   625.43998   619.61260    -1.12210    -0.84474    -0.19680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10440     9.21889    11.68046    -2.15078    -0.53996     0.96389
  in kB       2.85878     2.89473     3.66766    -0.67534    -0.16955     0.30266
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.34 kB
  Total+kin.     4.885       5.070       6.071      -0.621      -0.065       0.457


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12387262 eV

  energy  without entropy=     -459.88010077  energy(sigma->0) =     -460.00198670
 
 d Force = 0.1673064E-01[-0.395E-02, 0.374E-01]  d Energy = 0.1675599E-01-0.253E-04
 d Force = 0.7371638E-01[ 0.283E-01, 0.119E+00]  d Ewald  = 0.7372464E-01-0.826E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.123873  see above
  kinetic energy EKIN   =        10.479348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.59 K)
  nose potential ES     =       -11.717030
  nose kinetic   EPS    =         0.011705
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349849 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3764: real time    0.6063
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        803.95        797.27

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.2488: real time    6.6768


--------------------------------------- Iteration   2054(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5861: real time    1.5866
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7623: real time    1.7965

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1279368E-01  (-0.8368114E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0658631 magnetization 

  free energy =  -0.460136666174E+03  energy without entropy=  -0.459894795249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2054(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0334: real time    1.0337
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2218: real time    1.2396

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1469381E-04  (-0.1463186E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0658642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.6951

  free energy =  -0.460136680868E+03  energy without entropy=  -0.459894815657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2054(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1079
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0605: real time    1.0611
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1834: real time    1.1977

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1026028E-06  (-0.2643154E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0658642 magnetization 

  free energy =  -0.460136680970E+03  energy without entropy=  -0.459894813256E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.48292  -630.46439  -623.41120     0.08340    -0.94217     1.00449
  Hartree     5.49411     5.05124     4.25738     0.53222    -0.26926    -0.28926
  E(xc)    -439.69774  -439.77010  -439.68396     0.01977     0.04470     0.00766
  Local      20.38983    21.69382    23.57725    -1.63328     1.50676     0.61613
  n-local   377.99650   377.99650   377.99650     0.00000     0.00000     0.00000
  augment    17.18590    17.18590    17.18590     0.00000     0.00000     0.00000
  Kinetic   621.05547   625.45529   619.62477    -1.08411    -0.90050    -0.23286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02966     9.23676    11.63514    -2.08201    -0.56047     1.10617
  in kB       2.83531     2.90034     3.65343    -0.65375    -0.17599     0.34734
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.32 kB
  Total+kin.     4.834       5.069       6.049      -0.595      -0.055       0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.13668097 eV

  energy  without entropy=     -459.89481326  energy(sigma->0) =     -460.01574711
 
 d Force = 0.1278223E-01[-0.785E-02, 0.334E-01]  d Energy = 0.1280835E-01-0.261E-04
 d Force = 0.6494222E-01[ 0.196E-01, 0.110E+00]  d Ewald  = 0.6494955E-01-0.732E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.136681  see above
  kinetic energy EKIN   =        10.400913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.15 K)
  nose potential ES     =       -11.632229
  nose kinetic   EPS    =         0.018558
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349438 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3744: real time    0.5838
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6403.87 KBytes
  max/ min on nodes  :        804.41        796.29

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.1444: real time    6.5304


--------------------------------------- Iteration   2055(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5741: real time    1.5752
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7503: real time    1.7916

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.8801014E-02  (-0.8133793E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0658277 magnetization 

  free energy =  -0.460145481881E+03  energy without entropy=  -0.459905446143E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2055(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0557: real time    1.0560
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2608

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1387484E-04  (-0.1387497E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0658232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  0.7714

  free energy =  -0.460145495756E+03  energy without entropy=  -0.459905459430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2055(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1088
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0263: real time    1.0265
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1491: real time    1.1646

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1408985E-06  (-0.2374206E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0658232 magnetization 

  free energy =  -0.460145495897E+03  energy without entropy=  -0.459905462352E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.48532  -630.39188  -623.53720     0.19407    -0.90256     1.11844
  Hartree     5.50077     5.06934     4.18481     0.55760    -0.25378    -0.28484
  E(xc)    -439.68948  -439.76895  -439.68381     0.01770     0.04639     0.01014
  Local      20.40253    21.64446    23.72893    -1.73637     1.48536     0.67316
  n-local   377.98232   377.98232   377.98232     0.00000     0.00000     0.00000
  augment    17.18555    17.18555    17.18555     0.00000     0.00000     0.00000
  Kinetic   620.98640   625.46420   619.64837    -1.04279    -0.95695    -0.27047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.97128     9.27355    11.59748    -2.00979    -0.58155     1.24643
  in kB       2.81698     2.91189     3.64160    -0.63107    -0.18261     0.39138
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.29 kB
  Total+kin.     4.784       5.069       6.023      -0.568      -0.046       0.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.14549590 eV

  energy  without entropy=     -459.90546235  energy(sigma->0) =     -460.02547912
 
 d Force = 0.8816062E-02[-0.117E-01, 0.293E-01]  d Energy = 0.8814927E-02 0.114E-05
 d Force = 0.5588639E-01[ 0.108E-01, 0.101E+00]  d Ewald  = 0.5589263E-01-0.624E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.145496  see above
  kinetic energy EKIN   =        10.299752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.01 K)
  nose potential ES     =       -11.529046
  nose kinetic   EPS    =         0.025938
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348852 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3735: real time    0.5830
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        804.14        796.68

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.1242: real time    6.5175


--------------------------------------- Iteration   2056(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1200
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5881: real time    1.5886
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7635: real time    1.8053

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4962203E-02  (-0.7979265E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0657902 magnetization 

  free energy =  -0.460150457960E+03  energy without entropy=  -0.459912154272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2056(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.0690: real time    1.0694
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2581: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1400537E-04  (-0.1397586E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0657933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6933
  0.6933

  free energy =  -0.460150471965E+03  energy without entropy=  -0.459912172549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2056(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1269
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.1279: real time    1.1284
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2851

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1330964E-06  (-0.2471701E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0657933 magnetization 

  free energy =  -0.460150472098E+03  energy without entropy=  -0.459912171048E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.49219  -630.29246  -623.67672     0.29541    -0.86773     1.23023
  Hartree     5.50751     5.09119     4.11459     0.57995    -0.24048    -0.27961
  E(xc)    -439.68153  -439.76931  -439.68463     0.01579     0.04822     0.01266
  Local      20.41700    21.57897    23.87755    -1.82711     1.47130     0.72865
  n-local   377.96830   377.96830   377.96830     0.00000     0.00000     0.00000
  augment    17.18531    17.18531    17.18531     0.00000     0.00000     0.00000
  Kinetic   620.92404   625.46643   619.68301    -0.99841    -1.01343    -0.30930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91694     9.31694    11.55591    -1.93438    -0.60212     1.38263
  in kB       2.79992     2.92552     3.62855    -0.60739    -0.18907     0.43415
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.26 kB
  Total+kin.     4.732       5.069       5.989      -0.541      -0.038       0.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.15047210 eV

  energy  without entropy=     -459.91217105  energy(sigma->0) =     -460.03132157
 
 d Force = 0.4954982E-02[-0.155E-01, 0.254E-01]  d Energy = 0.4976201E-02-0.212E-04
 d Force = 0.4697499E-01[ 0.223E-02, 0.917E-01]  d Ewald  = 0.4697974E-01-0.475E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    1.2515


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.150472  see above
  kinetic energy EKIN   =        10.179199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.26 K)
  nose potential ES     =       -11.409977
  nose kinetic   EPS    =         0.033090
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348160 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.6748
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        803.32        796.29

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.2610: real time    7.8187


--------------------------------------- Iteration   2057(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1256
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5935: real time    1.5938
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7693: real time    1.8144

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1397182E-02  (-0.7316365E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0657683 magnetization 

  free energy =  -0.460151869147E+03  energy without entropy=  -0.459915173491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2057(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0706: real time    1.0709
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1235501E-04  (-0.1232565E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0657824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6940
  0.6940

  free energy =  -0.460151881502E+03  energy without entropy=  -0.459915185489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2057(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0156: real time    1.0158
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1347: real time    1.1602

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1146755E-06  (-0.2269288E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0657824 magnetization 

  free energy =  -0.460151881616E+03  energy without entropy=  -0.459915187526E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1250: real time    0.1249
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.50369  -630.16718  -623.82911     0.38656    -0.83721     1.33888
  Hartree     5.51375     5.11391     4.04711     0.59894    -0.22941    -0.27319
  E(xc)    -439.67450  -439.77024  -439.68559     0.01407     0.05015     0.01513
  Local      20.43400    21.50081    24.02272    -1.90457     1.46480     0.78104
  n-local   377.95951   377.95951   377.95951     0.00000     0.00000     0.00000
  augment    17.18524    17.18524    17.18524     0.00000     0.00000     0.00000
  Kinetic   620.86842   625.46229   619.72751    -0.95099    -1.06982    -0.34912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87123     9.37284    11.51589    -1.85599    -0.62149     1.51274
  in kB       2.78556     2.94307     3.61598    -0.58278    -0.19515     0.47500
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.23 kB
  Total+kin.     4.680       5.070       5.950      -0.513      -0.032       0.517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.15188162 eV

  energy  without entropy=     -459.91518753  energy(sigma->0) =     -460.03353457
 
 d Force = 0.1394096E-02[-0.188E-01, 0.216E-01]  d Energy = 0.1409518E-02-0.154E-04
 d Force = 0.3860684E-01[-0.566E-02, 0.829E-01]  d Ewald  = 0.3861005E-01-0.322E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.151882  see above
  kinetic energy EKIN   =        10.043246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.04 K)
  nose potential ES     =       -11.277995
  nose kinetic   EPS    =         0.039273
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347358 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.6297
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        803.01        795.94

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.1622: real time    6.6012


--------------------------------------- Iteration   2058(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6050: real time    1.6051
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7805: real time    1.8148

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1663490E-02  (-0.7676675E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0657778 magnetization 

  free energy =  -0.460150218012E+03  energy without entropy=  -0.459914976963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2058(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0581: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1367081E-04  (-0.1363315E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0657904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189

  free energy =  -0.460150231683E+03  energy without entropy=  -0.459914995941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2058(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1097
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0233: real time    1.0236
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1462: real time    1.1628

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.1038766E-06  (-0.2442740E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0657904 magnetization 

  free energy =  -0.460150231786E+03  energy without entropy=  -0.459914994174E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.51998  -630.01756  -623.99359     0.46686    -0.81044     1.44342
  Hartree     5.51945     5.13979     3.98260     0.61463    -0.22061    -0.26532
  E(xc)    -439.66887  -439.77094  -439.68622     0.01255     0.05205     0.01755
  Local      20.45378    21.40836    24.16424    -1.96816     1.46596     0.82880
  n-local   377.95391   377.95391   377.95391     0.00000     0.00000     0.00000
  augment    17.18533    17.18533    17.18533     0.00000     0.00000     0.00000
  Kinetic   620.81973   625.45170   619.78090    -0.90088    -1.12563    -0.38954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83187     9.43910    11.47569    -1.77501    -0.63867     1.63490
  in kB       2.77320     2.96387     3.60336    -0.55735    -0.20054     0.51336
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.20 kB
  Total+kin.     4.627       5.073       5.906      -0.485      -0.027       0.527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.15023179 eV

  energy  without entropy=     -459.91499417  energy(sigma->0) =     -460.03261298
 
 d Force =-0.1680546E-02[-0.217E-01, 0.183E-01]  d Energy =-0.1649830E-02-0.307E-04
 d Force = 0.3113552E-01[-0.125E-01, 0.748E-01]  d Ewald  = 0.3113736E-01-0.184E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1940


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.150232  see above
  kinetic energy EKIN   =         9.896352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.47 K)
  nose potential ES     =       -11.136454
  nose kinetic   EPS    =         0.043840
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346493 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5342
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        802.81        795.90

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.1668: real time    6.4875


--------------------------------------- Iteration   2059(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5764: real time    1.5767
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7520: real time    1.7940

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4070346E-02  (-0.6671770E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0658026 magnetization 

  free energy =  -0.460146161336E+03  energy without entropy=  -0.459912207914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2059(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0703: real time    1.0706
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2754

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9617966E-05  (-0.9614245E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0658151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7128
  0.7128

  free energy =  -0.460146170954E+03  energy without entropy=  -0.459912216578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2059(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1083
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0860: real time    1.0864
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2015: real time    1.2248

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1018375E-06  (-0.1921788E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0658151 magnetization 

  free energy =  -0.460146171056E+03  energy without entropy=  -0.459912218605E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2939: real time    0.2941
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.54114  -629.84559  -624.16926     0.53576    -0.78685     1.54293
  Hartree     5.52385     5.16623     3.92130     0.62663    -0.21402    -0.25596
  E(xc)    -439.66491  -439.77091  -439.68654     0.01118     0.05392     0.01992
  Local      20.47732    21.30553    24.30194    -2.01710     1.47458     0.87075
  n-local   377.95292   377.95292   377.95292     0.00000     0.00000     0.00000
  augment    17.18557    17.18557    17.18557     0.00000     0.00000     0.00000
  Kinetic   620.77762   625.43459   619.84174    -0.84824    -1.18067    -0.43019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79973     9.51684    11.43618    -1.69177    -0.65303     1.74745
  in kB       2.76311     2.98828     3.59096    -0.53121    -0.20505     0.54870
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      5.17 kB
  Total+kin.     4.576       5.078       5.858      -0.456      -0.023       0.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.14617106 eV

  energy  without entropy=     -459.91221861  energy(sigma->0) =     -460.02919483
 
 d Force =-0.4077961E-02[-0.237E-01, 0.156E-01]  d Energy =-0.4060731E-02-0.172E-04
 d Force = 0.2487028E-01[-0.181E-01, 0.679E-01]  d Ewald  = 0.2487006E-01 0.216E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.146171  see above
  kinetic energy EKIN   =         9.743261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.72 K)
  nose potential ES     =       -10.988977
  nose kinetic   EPS    =         0.046321
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345566 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5597
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        802.54        797.15

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.2054: real time    6.5689


--------------------------------------- Iteration   2060(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1233
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5608: real time    1.5613
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7368: real time    1.7807

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.5695408E-02  (-0.6473582E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0658359 magnetization 

  free energy =  -0.460140475546E+03  energy without entropy=  -0.459907618573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2060(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2436: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8211578E-05  (-0.8176488E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0658518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6761
  0.6761

  free energy =  -0.460140483757E+03  energy without entropy=  -0.459907629176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2060(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9348: real time    0.9350
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0592: real time    1.0798

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.3897685E-07  (-0.1694011E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0658518 magnetization 

  free energy =  -0.460140483796E+03  energy without entropy=  -0.459907628323E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.56725  -629.65367  -624.35513     0.59293    -0.76583     1.63654
  Hartree     5.52718     5.19496     3.86316     0.63490    -0.20972    -0.24470
  E(xc)    -439.66269  -439.77014  -439.68699     0.00994     0.05575     0.02224
  Local      20.50436    21.19196    24.43604    -2.05102     1.49064     0.90543
  n-local   377.95164   377.95164   377.95164     0.00000     0.00000     0.00000
  augment    17.18591    17.18591    17.18591     0.00000     0.00000     0.00000
  Kinetic   620.74280   625.41047   619.90849    -0.79346    -1.23452    -0.47063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77046     9.59963    11.39163    -1.60671    -0.66367     1.84889
  in kB       2.75392     3.01428     3.57697    -0.50451    -0.20839     0.58055
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      5.14 kB
  Total+kin.     4.526       5.086       5.806      -0.428      -0.019       0.539


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.14048380 eV

  energy  without entropy=     -459.90762832  energy(sigma->0) =     -460.02405606
 
 d Force =-0.5683351E-02[-0.250E-01, 0.137E-01]  d Energy =-0.5687260E-02 0.391E-05
 d Force = 0.2005389E-01[-0.222E-01, 0.623E-01]  d Ewald  = 0.2005242E-01 0.148E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.140484  see above
  kinetic energy EKIN   =         9.588760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.92 K)
  nose potential ES     =       -10.839341
  nose kinetic   EPS    =         0.046470
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344596 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3762: real time    0.5473
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        803.36        797.54

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0152: real time    6.3911


--------------------------------------- Iteration   2061(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5114: real time    1.5117
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6875: real time    1.7271

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.6448968E-02  (-0.6351972E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0658828 magnetization 

  free energy =  -0.460134034789E+03  energy without entropy=  -0.459902075709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2061(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0569: real time    1.0572
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6477359E-05  (-0.6466141E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0659009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  0.7896

  free energy =  -0.460134041266E+03  energy without entropy=  -0.459902082015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2061(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9063: real time    0.9065
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0308: real time    1.0466

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3625973E-07  (-0.1181157E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0659009 magnetization 

  free energy =  -0.460134041302E+03  energy without entropy=  -0.459902083463E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.59831  -629.44452  -624.55007     0.63816    -0.74683     1.72349
  Hartree     5.52880     5.22358     3.80845     0.63948    -0.20762    -0.23140
  E(xc)    -439.66202  -439.76905  -439.68816     0.00877     0.05754     0.02445
  Local      20.53563    21.07185    24.56638    -2.06985     1.51389     0.93170
  n-local   377.95686   377.95686   377.95686     0.00000     0.00000     0.00000
  augment    17.18631    17.18631    17.18631     0.00000     0.00000     0.00000
  Kinetic   620.71502   625.37932   619.97945    -0.73686    -1.28706    -0.51064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75080     9.69285    11.34772    -1.52031    -0.67009     1.93760
  in kB       2.74775     3.04355     3.56318    -0.47738    -0.21041     0.60840
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      5.11 kB
  Total+kin.     4.480       5.098       5.753      -0.400      -0.016       0.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.13404130 eV

  energy  without entropy=     -459.90208346  energy(sigma->0) =     -460.01806238
 
 d Force =-0.6443636E-02[-0.254E-01, 0.125E-01]  d Energy =-0.6442494E-02-0.114E-05
 d Force = 0.1686464E-01[-0.246E-01, 0.584E-01]  d Ewald  = 0.1686160E-01 0.304E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.134041  see above
  kinetic energy EKIN   =         9.437472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.22 K)
  nose potential ES     =       -10.691360
  nose kinetic   EPS    =         0.044288
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343640 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3745: real time    0.5341
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6405.39 KBytes
  max/ min on nodes  :        803.91        797.50

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0154: real time    6.3528


--------------------------------------- Iteration   2062(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5527: real time    1.5531
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7285: real time    1.7629

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.6242395E-02  (-0.6335176E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0659372 magnetization 

  free energy =  -0.460127798871E+03  energy without entropy=  -0.459896523609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2062(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1110
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0555: real time    1.0557
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2603

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5912503E-05  (-0.5879364E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0659537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.460127804783E+03  energy without entropy=  -0.459896531871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2062(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1031
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9146: real time    0.9149
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0357: real time    1.0476

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3867171E-08  (-0.1214681E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0659537 magnetization 

  free energy =  -0.460127804787E+03  energy without entropy=  -0.459896530504E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0400: real time    0.0400
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.63426  -629.22116  -624.75287     0.67141    -0.72930     1.80304
  Hartree     5.52868     5.25347     3.75714     0.64039    -0.20764    -0.21587
  E(xc)    -439.66258  -439.76823  -439.69043     0.00764     0.05930     0.02647
  Local      20.57118    20.94567    24.69304    -2.07355     1.54386     0.94840
  n-local   377.96234   377.96234   377.96234     0.00000     0.00000     0.00000
  augment    17.18675    17.18675    17.18675     0.00000     0.00000     0.00000
  Kinetic   620.69418   625.34067   620.05296    -0.67899    -1.33798    -0.54978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73482     9.78802    11.29745    -1.43311    -0.67176     2.01226
  in kB       2.74273     3.07343     3.54739    -0.44999    -0.21093     0.63185
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.08 kB
  Total+kin.     4.437       5.113       5.697      -0.371      -0.014       0.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12780479 eV

  energy  without entropy=     -459.89653050  energy(sigma->0) =     -460.01216765
 
 d Force =-0.6207776E-02[-0.247E-01, 0.123E-01]  d Energy =-0.6236515E-02 0.287E-04
 d Force = 0.1540080E-01[-0.253E-01, 0.561E-01]  d Ewald  = 0.1539690E-01 0.390E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.127805  see above
  kinetic energy EKIN   =         9.293854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.76 K)
  nose potential ES     =       -10.548765
  nose kinetic   EPS    =         0.040024
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342692 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6046
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.34 KBytes
  max/ min on nodes  :        802.93        797.58

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0221: real time    6.4359


--------------------------------------- Iteration   2063(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5161: real time    1.5168
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6917: real time    1.7318

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4910219E-02  (-0.6338711E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0659776 magnetization 

  free energy =  -0.460122894564E+03  energy without entropy=  -0.459892085935E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2063(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0504: real time    1.0506
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2397: real time    1.2557

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4721475E-05  (-0.4746928E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0659915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  0.7835

  free energy =  -0.460122899286E+03  energy without entropy=  -0.459892088667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2063(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8380: real time    0.8382
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9647: real time    0.9784

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2716342E-07  (-0.8267593E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0659915 magnetization 

  free energy =  -0.460122899313E+03  energy without entropy=  -0.459892090147E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.67497  -628.98683  -624.96220     0.69279    -0.71278     1.87457
  Hartree     5.52640     5.28208     3.70939     0.63762    -0.20964    -0.19802
  E(xc)    -439.66395  -439.76818  -439.69374     0.00652     0.06107     0.02828
  Local      20.61150    20.81800    24.81583    -2.06237     1.58022     0.95471
  n-local   377.96134   377.96134   377.96134     0.00000     0.00000     0.00000
  augment    17.18707    17.18707    17.18707     0.00000     0.00000     0.00000
  Kinetic   620.67966   625.29433   620.12715    -0.62017    -1.38728    -0.58774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71557     9.87632    11.23336    -1.34561    -0.66841     2.07180
  in kB       2.73669     3.10116     3.52727    -0.42252    -0.20988     0.65054
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      5.05 kB
  Total+kin.     4.396       5.129       5.637      -0.344      -0.011       0.535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12289931 eV

  energy  without entropy=     -459.89209015  energy(sigma->0) =     -460.00749473
 
 d Force =-0.4899109E-02[-0.230E-01, 0.132E-01]  d Energy =-0.4905474E-02 0.636E-05
 d Force = 0.1570190E-01[-0.242E-01, 0.557E-01]  d Ewald  = 0.1569721E-01 0.469E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.122899  see above
  kinetic energy EKIN   =         9.162038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.66 K)
  nose potential ES     =       -10.415102
  nose kinetic   EPS    =         0.034133
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341829 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6010
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6407.54 KBytes
  max/ min on nodes  :        803.71        797.97

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8909: real time    6.2870


--------------------------------------- Iteration   2064(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1194
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5892: real time    1.5898
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7651: real time    1.8044

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2629567E-02  (-0.7092081E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0659961 magnetization 

  free energy =  -0.460120269719E+03  energy without entropy=  -0.459889702251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2064(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9507215E-05  (-0.9452499E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0660107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5895
  0.5895

  free energy =  -0.460120279226E+03  energy without entropy=  -0.459889714048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2064(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0402: real time    1.0404
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1653: real time    1.1849

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4522917E-07  (-0.1962731E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0660107 magnetization 

  free energy =  -0.460120279271E+03  energy without entropy=  -0.459889712112E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.72022  -628.74489  -625.17663     0.70251    -0.69683     1.93752
  Hartree     5.52211     5.31093     3.66501     0.63135    -0.21355    -0.17777
  E(xc)    -439.66574  -439.76908  -439.69760     0.00541     0.06290     0.02988
  Local      20.65644    20.68924    24.93484    -2.03673     1.62249     0.94990
  n-local   377.97007   377.97007   377.97007     0.00000     0.00000     0.00000
  augment    17.18724    17.18724    17.18724     0.00000     0.00000     0.00000
  Kinetic   620.67137   625.24026   620.20045    -0.56087    -1.43469    -0.62418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70978     9.97228    11.17190    -1.25832    -0.65968     2.11535
  in kB       2.73487     3.13129     3.50797    -0.39511    -0.20714     0.66422
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.03 kB
  Total+kin.     4.363       5.150       5.579      -0.316      -0.008       0.527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12027927 eV

  energy  without entropy=     -459.88971211  energy(sigma->0) =     -460.00499569
 
 d Force =-0.2638438E-02[-0.205E-01, 0.152E-01]  d Energy =-0.2620041E-02-0.184E-04
 d Force = 0.1773623E-01[-0.215E-01, 0.570E-01]  d Ewald  = 0.1773104E-01 0.520E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2066


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.120279  see above
  kinetic energy EKIN   =         9.045594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.04 K)
  nose potential ES     =       -10.293623
  nose kinetic   EPS    =         0.027229
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341080 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5809
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        803.28        797.70

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.2370: real time    6.6390


--------------------------------------- Iteration   2065(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.6140: real time    1.6143
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7898: real time    1.8303

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5250072E-03  (-0.7843561E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0660035 magnetization 

  free energy =  -0.460120804233E+03  energy without entropy=  -0.459890255798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2065(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0817: real time    1.0822
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2704: real time    1.2902

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1167178E-04  (-0.1168006E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0660202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7242
  0.7242

  free energy =  -0.460120815905E+03  energy without entropy=  -0.459890264936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2065(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1147
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0074: real time    1.0076
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1343: real time    1.1515

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1235658E-06  (-0.1917253E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0660202 magnetization 

  free energy =  -0.460120816029E+03  energy without entropy=  -0.459890267021E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2962
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.76971  -628.49879  -625.39463     0.70093    -0.68110     1.99141
  Hartree     5.51532     5.33742     3.62447     0.62171    -0.21932    -0.15519
  E(xc)    -439.66763  -439.77077  -439.70129     0.00436     0.06480     0.03131
  Local      20.70651    20.56410    25.04936    -1.99732     1.67028     0.93342
  n-local   377.96245   377.96245   377.96245     0.00000     0.00000     0.00000
  augment    17.18731    17.18731    17.18731     0.00000     0.00000     0.00000
  Kinetic   620.66876   625.17842   620.27160    -0.50145    -1.48017    -0.65879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69151    10.04865    11.08778    -1.17177    -0.64551     2.14216
  in kB       2.72913     3.15527     3.48156    -0.36793    -0.20269     0.67264
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      5.01 kB
  Total+kin.     4.330       5.169       5.516      -0.289      -0.005       0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12081603 eV

  energy  without entropy=     -459.89026702  energy(sigma->0) =     -460.00554152
 
 d Force = 0.5597483E-03[-0.168E-01, 0.180E-01]  d Energy = 0.5367573E-03 0.230E-04
 d Force = 0.2140841E-01[-0.172E-01, 0.600E-01]  d Ewald  = 0.2140273E-01 0.568E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.120816  see above
  kinetic energy EKIN   =         8.947612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.00 K)
  nose potential ES     =       -10.187204
  nose kinetic   EPS    =         0.020007
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340401 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5641
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        803.55        797.34

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1910: real time    6.5537


--------------------------------------- Iteration   2066(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5719: real time    1.5723
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7483: real time    1.7852

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4617656E-02  (-0.7835937E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0660040 magnetization 

  free energy =  -0.460125433561E+03  energy without entropy=  -0.459894677629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2066(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0589: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9322056E-05  (-0.9303841E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0660112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160

  free energy =  -0.460125442883E+03  energy without entropy=  -0.459894688596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2066(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1081
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.9457: real time    0.9458
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0604: real time    1.0832

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4737785E-07  (-0.1751474E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0660112 magnetization 

  free energy =  -0.460125442930E+03  energy without entropy=  -0.459894686656E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.82306  -628.25203  -625.61460     0.68849    -0.66534     2.03580
  Hartree     5.50629     5.36314     3.58734     0.60888    -0.22676    -0.13022
  E(xc)    -439.66932  -439.77291  -439.70411     0.00339     0.06671     0.03257
  Local      20.76138    20.44281    25.15965    -1.94489     1.72295     0.90482
  n-local   377.95821   377.95821   377.95821     0.00000     0.00000     0.00000
  augment    17.18722    17.18722    17.18722     0.00000     0.00000     0.00000
  Kinetic   620.67158   625.10886   620.33909    -0.44227    -1.52348    -0.69118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68081    10.12380    11.00130    -1.08640    -0.62592     2.15179
  in kB       2.72577     3.17887     3.45440    -0.34113    -0.19654     0.67566
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.98 kB
  Total+kin.     4.305       5.193       5.456      -0.263      -0.002       0.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12544293 eV

  energy  without entropy=     -459.89468666  energy(sigma->0) =     -460.01006479
 
 d Force = 0.4626802E-02[-0.125E-01, 0.218E-01]  d Energy = 0.4626902E-02-0.100E-06
 d Force = 0.2656822E-01[-0.114E-01, 0.646E-01]  d Ewald  = 0.2656295E-01 0.527E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.125443  see above
  kinetic energy EKIN   =         8.870661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.61 K)
  nose potential ES     =       -10.098262
  nose kinetic   EPS    =         0.013169
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339875 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5918
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        804.22        797.50

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0418: real time    6.4598


--------------------------------------- Iteration   2067(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1254
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5902: real time    1.5907
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7657: real time    1.8106

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9401052E-02  (-0.8346747E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0659802 magnetization 

  free energy =  -0.460134843935E+03  energy without entropy=  -0.459903665519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2067(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1179: real time    1.1181
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    1.3120: real time    1.3312

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1017023E-04  (-0.1016440E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0659882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961

  free energy =  -0.460134854106E+03  energy without entropy=  -0.459903673017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2067(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1124
    SETDIJ:  cpu time    0.0309: real time    0.0312
     EDDAV:  cpu time    1.1297: real time    1.1299
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2754

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1056678E-06  (-0.1702831E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0659882 magnetization 

  free energy =  -0.460134854211E+03  energy without entropy=  -0.459903675767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87978  -628.00808  -625.83484     0.66573    -0.64935     2.07032
  Hartree     5.49472     5.38543     3.55419     0.59300    -0.23588    -0.10275
  E(xc)    -439.67046  -439.77497  -439.70554     0.00255     0.06857     0.03362
  Local      20.82132    20.32987    25.26479    -1.88043     1.78010     0.86366
  n-local   377.95192   377.95192   377.95192     0.00000     0.00000     0.00000
  augment    17.18701    17.18701    17.18701     0.00000     0.00000     0.00000
  Kinetic   620.67883   625.03237   620.40161    -0.38361    -1.56450    -0.72112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67207    10.19206    10.90765    -1.00277    -0.60106     2.14372
  in kB       2.72302     3.20030     3.42500    -0.31487    -0.18873     0.67313
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.97 kB
  Total+kin.     4.285       5.219       5.397      -0.237       0.002       0.484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.13485421 eV

  energy  without entropy=     -459.90367577  energy(sigma->0) =     -460.01926499
 
 d Force = 0.9426289E-02[-0.744E-02, 0.263E-01]  d Energy = 0.9411281E-02 0.150E-04
 d Force = 0.3301479E-01[-0.449E-02, 0.705E-01]  d Ewald  = 0.3300986E-01 0.492E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.134854  see above
  kinetic energy EKIN   =         8.816720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.93 K)
  nose potential ES     =       -10.028697
  nose kinetic   EPS    =         0.007350
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339481 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5781
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        803.98        796.88

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.3319: real time    6.7275


--------------------------------------- Iteration   2068(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1220
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5494: real time    1.5498
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7251: real time    1.7681

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1498962E-01  (-0.7742766E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659320 magnetization 

  free energy =  -0.460149843728E+03  energy without entropy=  -0.459918028963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2068(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2807

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6094620E-05  (-0.6093726E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7454
  0.7454

  free energy =  -0.460149849822E+03  energy without entropy=  -0.459918038344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2068(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8844: real time    0.8847
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0096: real time    1.0248

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2377692E-07  (-0.1173736E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0659324 magnetization 

  free energy =  -0.460149849846E+03  energy without entropy=  -0.459918035317E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.93928  -627.77033  -626.05358     0.63326    -0.63304     2.09464
  Hartree     5.48102     5.40581     3.52442     0.57444    -0.24637    -0.07292
  E(xc)    -439.67076  -439.77637  -439.70524     0.00186     0.07034     0.03442
  Local      20.88570    20.22551    25.36507    -1.80518     1.84088     0.80993
  n-local   377.93816   377.93816   377.93816     0.00000     0.00000     0.00000
  augment    17.18653    17.18653    17.18653     0.00000     0.00000     0.00000
  Kinetic   620.69013   624.94895   620.45775    -0.32580    -1.60306    -0.74828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66000    10.24677    10.80161    -0.92141    -0.57125     2.11778
  in kB       2.71924     3.21748     3.39170    -0.28932    -0.17937     0.66498
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.95 kB
  Total+kin.     4.270       5.246       5.338      -0.213       0.007       0.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.14984985 eV

  energy  without entropy=     -459.91803532  energy(sigma->0) =     -460.03394258
 
 d Force = 0.1498742E-01[-0.157E-02, 0.315E-01]  d Energy = 0.1499563E-01-0.821E-05
 d Force = 0.4049317E-01[ 0.337E-02, 0.776E-01]  d Ewald  = 0.4048901E-01 0.415E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.149850  see above
  kinetic energy EKIN   =         8.787373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.02 K)
  nose potential ES     =        -9.979841
  nose kinetic   EPS    =         0.003049
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339268 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6180
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        804.92        796.91

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9785: real time    6.4133


--------------------------------------- Iteration   2069(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5498: real time    1.5501
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7257: real time    1.7661

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2099658E-01  (-0.8509501E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0658451 magnetization 

  free energy =  -0.460170846399E+03  energy without entropy=  -0.459938196745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2069(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0494: real time    1.0496
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2379: real time    1.2579

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7361011E-05  (-0.7349627E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0658486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657

  free energy =  -0.460170853760E+03  energy without entropy=  -0.459938198431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2069(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9115: real time    0.9117
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0382: real time    1.0570

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.5321317E-07  (-0.1252468E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0658486 magnetization 

  free energy =  -0.460170853814E+03  energy without entropy=  -0.459938202504E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.00088  -627.54208  -626.26896     0.59181    -0.61637     2.10848
  Hartree     5.46480     5.42171     3.49899     0.55331    -0.25826    -0.04082
  E(xc)    -439.66994  -439.77658  -439.70309     0.00131     0.07206     0.03492
  Local      20.95471    20.13388    25.45901    -1.72011     1.90488     0.74373
  n-local   377.92629   377.92629   377.92629     0.00000     0.00000     0.00000
  augment    17.18584    17.18584    17.18584     0.00000     0.00000     0.00000
  Kinetic   620.70455   624.85962   620.50661    -0.26904    -1.63899    -0.77234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65387    10.29719    10.69320    -0.84272    -0.53669     2.07397
  in kB       2.71731     3.23331     3.35766    -0.26461    -0.16852     0.65122
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.94 kB
  Total+kin.     4.263       5.278       5.283      -0.189       0.012       0.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.17085381 eV

  energy  without entropy=     -459.93820250  energy(sigma->0) =     -460.05452816
 
 d Force = 0.2102760E-01[ 0.450E-02, 0.376E-01]  d Energy = 0.2100397E-01 0.236E-04
 d Force = 0.4873140E-01[ 0.119E-01, 0.856E-01]  d Ewald  = 0.4872776E-01 0.363E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.170854  see above
  kinetic energy EKIN   =         8.783500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.90 K)
  nose potential ES     =        -9.952418
  nose kinetic   EPS    =         0.000582
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339190 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6480
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        805.62        796.84

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9900: real time    6.4602


--------------------------------------- Iteration   2070(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1247
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5865: real time    1.5867
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7622: real time    1.8075

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2733781E-01  (-0.9071174E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0657371 magnetization 

  free energy =  -0.460198191572E+03  energy without entropy=  -0.459964506601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2070(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0702: real time    1.0704
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7623952E-05  (-0.7626086E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0657366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  0.7372

  free energy =  -0.460198199196E+03  energy without entropy=  -0.459964519334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2070(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9622: real time    0.9625
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0896: real time    1.1070

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4431558E-07  (-0.1255867E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0657366 magnetization 

  free energy =  -0.460198199241E+03  energy without entropy=  -0.459964515144E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.06379  -627.32646  -626.47909     0.54217    -0.59941     2.11160
  Hartree     5.44685     5.43493     3.47702     0.53002    -0.27136    -0.00674
  E(xc)    -439.66791  -439.77523  -439.69910     0.00084     0.07379     0.03510
  Local      21.02699    20.05469    25.54707    -1.62680     1.97125     0.66549
  n-local   377.90321   377.90321   377.90321     0.00000     0.00000     0.00000
  augment    17.18494    17.18494    17.18494     0.00000     0.00000     0.00000
  Kinetic   620.72190   624.76498   620.54715    -0.21352    -1.67203    -0.79292
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64069    10.32956    10.56970    -0.76729    -0.49776     2.01253
  in kB       2.71317     3.24348     3.31888    -0.24093    -0.15629     0.63193
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.93 kB
  Total+kin.     4.260       5.309       5.228      -0.167       0.017       0.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.19819924 eV

  energy  without entropy=     -459.96451514  energy(sigma->0) =     -460.08135719
 
 d Force = 0.2735026E-01[ 0.110E-01, 0.437E-01]  d Energy = 0.2734543E-01 0.484E-05
 d Force = 0.5741629E-01[ 0.207E-01, 0.942E-01]  d Ewald  = 0.5741399E-01 0.230E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.198199  see above
  kinetic energy EKIN   =         8.805378
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.58 K)
  nose potential ES     =        -9.946523
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339300 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5521
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        805.43        797.11

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0959: real time    6.4631


--------------------------------------- Iteration   2071(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1202
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time    1.5144: real time    1.5149
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6910: real time    1.7312

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3384534E-01  (-0.8570167E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0655999 magnetization 

  free energy =  -0.460232044537E+03  energy without entropy=  -0.459997147689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2071(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5694582E-05  (-0.5698457E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0655946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  0.7210

  free energy =  -0.460232050231E+03  energy without entropy=  -0.459997148868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2071(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1054
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8681: real time    0.8685
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9938: real time    1.0021

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3922241E-07  (-0.1034261E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0655946 magnetization 

  free energy =  -0.460232050271E+03  energy without entropy=  -0.459997153875E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12713  -627.12646  -626.68200     0.48519    -0.58223     2.10377
  Hartree     5.42680     5.44257     3.46004     0.50474    -0.28553     0.02923
  E(xc)    -439.66461  -439.77212  -439.69344     0.00041     0.07552     0.03496
  Local      21.10246    19.99223    25.62704    -1.52650     2.03938     0.57558
  n-local   377.88633   377.88633   377.88633     0.00000     0.00000     0.00000
  augment    17.18377    17.18377    17.18377     0.00000     0.00000     0.00000
  Kinetic   620.74125   624.66604   620.57874    -0.15942    -1.70199    -0.80977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63737    10.36086    10.44898    -0.69558    -0.45485     1.93376
  in kB       2.71213     3.25331     3.28097    -0.21841    -0.14282     0.60720
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.93 kB
  Total+kin.     4.267       5.345       5.179      -0.145       0.023       0.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23205027 eV

  energy  without entropy=     -459.99715388  energy(sigma->0) =     -460.11460207
 
 d Force = 0.3383451E-01[ 0.174E-01, 0.503E-01]  d Energy = 0.3385103E-01-0.165E-04
 d Force = 0.6625130E-01[ 0.295E-01, 0.103E+00]  d Ewald  = 0.6624986E-01 0.144E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.232050  see above
  kinetic energy EKIN   =         8.852758
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.05 K)
  nose potential ES     =        -9.961617
  nose kinetic   EPS    =         0.001311
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339599 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5753
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        806.60        797.66

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9192: real time    6.2906


--------------------------------------- Iteration   2072(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5740: real time    1.5744
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7509: real time    1.7901

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4021018E-01  (-0.8754657E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0654361 magnetization 

  free energy =  -0.460272260416E+03  energy without entropy=  -0.460035977724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2072(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0586: real time    1.0591
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8217367E-05  (-0.8196755E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0654305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687

  free energy =  -0.460272268633E+03  energy without entropy=  -0.460035994321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2072(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9519: real time    0.9523
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0820: real time    1.0982

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6298069E-07  (-0.1423250E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0654305 magnetization 

  free energy =  -0.460272268696E+03  energy without entropy=  -0.460035988583E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.18994  -626.94482  -626.87573     0.42183    -0.56501     2.08479
  Hartree     5.40565     5.44678     3.44661     0.47789    -0.30065     0.06695
  E(xc)    -439.66003  -439.76717  -439.68625    -0.00005     0.07723     0.03453
  Local      21.17945    19.94556    25.69979    -1.42080     2.10855     0.47451
  n-local   377.86935   377.86935   377.86935     0.00000     0.00000     0.00000
  augment    17.18243    17.18243    17.18243     0.00000     0.00000     0.00000
  Kinetic   620.76235   624.56396   620.60077    -0.10690    -1.72877    -0.82264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63777    10.38459    10.32548    -0.62802    -0.40865     1.83813
  in kB       2.71226     3.26076     3.24219    -0.19720    -0.12831     0.57717
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.93 kB
  Total+kin.     4.280       5.383       5.133      -0.125       0.029       0.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27226870 eV

  energy  without entropy=     -460.03598858  energy(sigma->0) =     -460.15412864
 
 d Force = 0.4021063E-01[ 0.237E-01, 0.567E-01]  d Energy = 0.4021843E-01-0.779E-05
 d Force = 0.7490048E-01[ 0.380E-01, 0.112E+00]  d Ewald  = 0.7490036E-01 0.122E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2141


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.272269  see above
  kinetic energy EKIN   =         8.924700
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.29 K)
  nose potential ES     =        -9.996530
  nose kinetic   EPS    =         0.004047
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340051 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5885
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.00 KBytes
  max/ min on nodes  :        806.48        798.48

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0655: real time    6.4732


--------------------------------------- Iteration   2073(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5714: real time    1.5718
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7479: real time    1.7869

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4631692E-01  (-0.8588442E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652611 magnetization 

  free energy =  -0.460318585553E+03  energy without entropy=  -0.460080769979E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2073(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0595: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0044
    CHARGE:  cpu time    0.0597: real time    0.0616
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2546: real time    1.2799

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8755732E-05  (-0.8752347E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  0.7639

  free energy =  -0.460318594309E+03  energy without entropy=  -0.460080774632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2073(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9399: real time    0.9402
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0790

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9352152E-07  (-0.1459150E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652515 magnetization 

  free energy =  -0.460318594402E+03  energy without entropy=  -0.460080779154E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0702: real time    0.0702
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.25118  -626.78409  -627.05826     0.35312    -0.54795     2.05449
  Hartree     5.38300     5.44464     3.43895     0.44984    -0.31666     0.10608
  E(xc)    -439.65418  -439.76055  -439.67773    -0.00055     0.07886     0.03380
  Local      21.25773    19.91873    25.76208    -1.31128     2.17813     0.36317
  n-local   377.84737   377.84737   377.84737     0.00000     0.00000     0.00000
  augment    17.18099    17.18099    17.18099     0.00000     0.00000     0.00000
  Kinetic   620.78447   624.45990   620.61301    -0.05616    -1.75211    -0.83124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63670    10.39550    10.19491    -0.56503    -0.35972     1.72631
  in kB       2.71192     3.26418     3.20120    -0.17742    -0.11295     0.54206
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.94 kB
  Total+kin.     4.299       5.422       5.090      -0.106       0.035       0.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.31859440 eV

  energy  without entropy=     -460.08077915  energy(sigma->0) =     -460.19968678
 
 d Force = 0.4633776E-01[ 0.297E-01, 0.630E-01]  d Energy = 0.4632571E-01 0.121E-04
 d Force = 0.8303364E-01[ 0.459E-01, 0.120E+00]  d Ewald  = 0.8303455E-01-0.918E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2129


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.318594  see above
  kinetic energy EKIN   =         9.019693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.24 K)
  nose potential ES     =       -10.049486
  nose kinetic   EPS    =         0.007753
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340635 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3775: real time    0.6066
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        806.37        798.44

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0403: real time    6.4878


--------------------------------------- Iteration   2074(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1247
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5455: real time    1.5458
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7209: real time    1.7653

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.5204222E-01  (-0.8229135E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0650732 magnetization 

  free energy =  -0.460370636528E+03  energy without entropy=  -0.460131140587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2074(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0551: real time    1.0553
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2658

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8183325E-05  (-0.8165415E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0650555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.460370644711E+03  energy without entropy=  -0.460131158482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2074(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9373: real time    0.9377
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0677: real time    1.0814

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8487496E-07  (-0.1521216E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0650555 magnetization 

  free energy =  -0.460370644796E+03  energy without entropy=  -0.460131151691E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2158: real time    0.2159
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.30972  -626.64651  -627.22763     0.28016    -0.53126     2.01272
  Hartree     5.35988     5.43851     3.43516     0.42086    -0.33337     0.14632
  E(xc)    -439.64707  -439.75265  -439.66801    -0.00110     0.08037     0.03282
  Local      21.33539    19.91023    25.81502    -1.19949     2.24738     0.24259
  n-local   377.80956   377.80956   377.80956     0.00000     0.00000     0.00000
  augment    17.17943    17.17943    17.17943     0.00000     0.00000     0.00000
  Kinetic   620.80742   624.35520   620.61518    -0.00719    -1.77190    -0.83529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.62340    10.38227    10.04721    -0.50675    -0.30879     1.59917
  in kB       2.70774     3.26003     3.15482    -0.15912    -0.09696     0.50214
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.94 kB
  Total+kin.     4.320       5.458       5.046      -0.089       0.042       0.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.37064480 eV

  energy  without entropy=     -460.13115169  energy(sigma->0) =     -460.25089824
 
 d Force = 0.5203360E-01[ 0.352E-01, 0.689E-01]  d Energy = 0.5205039E-01-0.168E-04
 d Force = 0.9033676E-01[ 0.529E-01, 0.128E+00]  d Ewald  = 0.9033851E-01-0.176E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2168


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.370645  see above
  kinetic energy EKIN   =         9.135580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.84 K)
  nose potential ES     =       -10.118140
  nose kinetic   EPS    =         0.011820
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341385 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5900
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        807.30        798.24

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0423: real time    6.4517


--------------------------------------- Iteration   2075(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5364: real time    1.5366
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7116: real time    1.7523

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5718115E-01  (-0.8217087E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0648678 magnetization 

  free energy =  -0.460427825864E+03  energy without entropy=  -0.460186535091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2075(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0487: real time    1.0492
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2570

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9084264E-05  (-0.9077866E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0648446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.460427834948E+03  energy without entropy=  -0.460186538784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2075(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1240
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9518: real time    0.9520
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0795: real time    1.1056

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9714722E-07  (-0.1569636E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0648446 magnetization 

  free energy =  -0.460427835046E+03  energy without entropy=  -0.460186543769E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2968
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.36439  -626.53407  -627.38191     0.20415    -0.51518     1.95935
  Hartree     5.33612     5.42568     3.43776     0.39140    -0.35069     0.18730
  E(xc)    -439.63872  -439.74410  -439.65730    -0.00167     0.08172     0.03163
  Local      21.41172    19.92362    25.85495    -1.08716     2.31565     0.11397
  n-local   377.77705   377.77705   377.77705     0.00000     0.00000     0.00000
  augment    17.17775    17.17775    17.17775     0.00000     0.00000     0.00000
  Kinetic   620.83049   624.25114   620.60731     0.03978    -1.78793    -0.83457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61853    10.36558     9.90412    -0.45351    -0.25641     1.45767
  in kB       2.70621     3.25479     3.10989    -0.14240    -0.08051     0.45771
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.95 kB
  Total+kin.     4.349       5.495       5.007      -0.073       0.048       0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.42783505 eV

  energy  without entropy=     -460.18654377  energy(sigma->0) =     -460.30718941
 
 d Force = 0.5717553E-01[ 0.401E-01, 0.742E-01]  d Energy = 0.5719025E-01-0.147E-04
 d Force = 0.9650256E-01[ 0.586E-01, 0.134E+00]  d Ewald  = 0.9650553E-01-0.296E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.427835  see above
  kinetic energy EKIN   =         9.269610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.00 K)
  nose potential ES     =       -10.199632
  nose kinetic   EPS    =         0.015607
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342249 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5977
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        807.58        798.09

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0161: real time    6.4403


--------------------------------------- Iteration   2076(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1274
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5607: real time    1.5610
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7359: real time    1.7834

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6160929E-01  (-0.7936613E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0646454 magnetization 

  free energy =  -0.460489444234E+03  energy without entropy=  -0.460246244856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2076(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1333
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time    1.0724: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.3016

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7284176E-05  (-0.7270317E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0646218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.460489451518E+03  energy without entropy=  -0.460246260607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2076(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8914: real time    0.8916
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0172: real time    1.0353

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6409618E-07  (-0.1319373E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0646218 magnetization 

  free energy =  -0.460489451582E+03  energy without entropy=  -0.460246254307E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.41401  -626.44839  -627.51923     0.12635    -0.49993     1.89431
  Hartree     5.31298     5.40821     3.44480     0.36182    -0.36842     0.22874
  E(xc)    -439.62915  -439.73552  -439.64576    -0.00223     0.08293     0.03023
  Local      21.48442    19.95730    25.88294    -0.97600     2.38224    -0.02142
  n-local   377.74572   377.74572   377.74572     0.00000     0.00000     0.00000
  augment    17.17599    17.17599    17.17599     0.00000     0.00000     0.00000
  Kinetic   620.85360   624.14920   620.58958     0.08485    -1.80021    -0.82901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61805    10.34101     9.76254    -0.40520    -0.20338     1.30286
  in kB       2.70606     3.24707     3.06543    -0.12723    -0.06386     0.40910
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.96 kB
  Total+kin.     4.384       5.532       4.972      -0.058       0.055       0.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48945158 eV

  energy  without entropy=     -460.24625431  energy(sigma->0) =     -460.36785294
 
 d Force = 0.6161135E-01[ 0.442E-01, 0.790E-01]  d Energy = 0.6161654E-01-0.518E-05
 d Force = 0.1012684E+00[ 0.628E-01, 0.140E+00]  d Ewald  = 0.1012725E+00-0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2299


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.489452  see above
  kinetic energy EKIN   =         9.418385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.62 K)
  nose potential ES     =       -10.290653
  nose kinetic   EPS    =         0.018519
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343201 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6040
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6405.55 KBytes
  max/ min on nodes  :        807.42        797.70

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0101: real time    6.4803


--------------------------------------- Iteration   2077(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1210
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5514: real time    1.5518
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7278: real time    1.7684

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6519835E-01  (-0.7934752E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0644165 magnetization 

  free energy =  -0.460554649868E+03  energy without entropy=  -0.460309464942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2077(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0492: real time    1.0495
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2363: real time    1.2556

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8399808E-05  (-0.8365250E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0643908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.460554658268E+03  energy without entropy=  -0.460309466432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2077(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9421: real time    0.9423
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0687: real time    1.0869

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6120490E-07  (-0.1564538E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0643908 magnetization 

  free energy =  -0.460554658329E+03  energy without entropy=  -0.460309473537E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.45740  -626.39076  -627.63787     0.04812    -0.48570     1.81756
  Hartree     5.29029     5.38376     3.45889     0.33243    -0.38656     0.27026
  E(xc)    -439.61848  -439.72730  -439.63362    -0.00270     0.08397     0.02861
  Local      21.55279    20.01403    25.89510    -0.86749     2.44661    -0.16206
  n-local   377.70891   377.70891   377.70891     0.00000     0.00000     0.00000
  augment    17.17413    17.17413    17.17413     0.00000     0.00000     0.00000
  Kinetic   620.87606   624.05090   620.56245     0.12785    -1.80855    -0.81849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61481    10.30217     9.61650    -0.36179    -0.15023     1.13587
  in kB       2.70505     3.23488     3.01958    -0.11360    -0.04717     0.35666
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.98 kB
  Total+kin.     4.422       5.567       4.938      -0.045       0.061       0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55465833 eV

  energy  without entropy=     -460.30947354  energy(sigma->0) =     -460.43206593
 
 d Force = 0.6523085E-01[ 0.476E-01, 0.829E-01]  d Energy = 0.6520675E-01 0.241E-04
 d Force = 0.1043885E+00[ 0.653E-01, 0.143E+00]  d Ewald  = 0.1043935E+00-0.503E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.554658  see above
  kinetic energy EKIN   =         9.577908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.58 K)
  nose potential ES     =       -10.387532
  nose kinetic   EPS    =         0.020088
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344195 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5726
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6406.17 KBytes
  max/ min on nodes  :        806.84        798.16

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0108: real time    6.4120


--------------------------------------- Iteration   2078(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1228
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5482: real time    1.5485
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7241: real time    1.7662

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6788902E-01  (-0.7625295E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641773 magnetization 

  free energy =  -0.460622547283E+03  energy without entropy=  -0.460375306945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2078(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1225: real time    0.2454
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0590: real time    1.0595
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2749: real time    1.4011

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7037747E-05  (-0.7021808E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944

  free energy =  -0.460622554321E+03  energy without entropy=  -0.460375321814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2078(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2940: real time    0.4648
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9415: real time    0.9419
       DOS:  cpu time    0.0022: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.4376

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7525068E-07  (-0.1278528E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641492 magnetization 

  free energy =  -0.460622554396E+03  energy without entropy=  -0.460375316091E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.49339  -626.36208  -627.73623    -0.02915    -0.47266     1.72914
  Hartree     5.26915     5.35456     3.47800     0.30362    -0.40488     0.31126
  E(xc)    -439.60706  -439.71930  -439.62101    -0.00308     0.08480     0.02672
  Local      21.61487    20.09159    25.89238    -0.76334     2.50809    -0.30604
  n-local   377.66999   377.66999   377.66999     0.00000     0.00000     0.00000
  augment    17.17219    17.17219    17.17219     0.00000     0.00000     0.00000
  Kinetic   620.89758   623.95745   620.52663     0.16884    -1.81305    -0.80308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61182    10.25291     9.47046    -0.32312    -0.09769     0.95800
  in kB       2.70411     3.21941     2.97372    -0.10146    -0.03068     0.30081
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.99 kB
  Total+kin.     4.463       5.598       4.906      -0.033       0.066       0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62255440 eV

  energy  without entropy=     -460.37531609  energy(sigma->0) =     -460.49893524
 
 d Force = 0.6788025E-01[ 0.498E-01, 0.859E-01]  d Energy = 0.6789607E-01-0.158E-04
 d Force = 0.1056581E+00[ 0.659E-01, 0.145E+00]  d Ewald  = 0.1056639E+00-0.581E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.622554  see above
  kinetic energy EKIN   =         9.743574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.73 K)
  nose potential ES     =       -10.486333
  nose kinetic   EPS    =         0.020042
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345271 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6217
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6406.48 KBytes
  max/ min on nodes  :        806.17        798.01

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.4169: real time    7.3125


--------------------------------------- Iteration   2079(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5390: real time    1.5392
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7149: real time    1.7551

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.6950836E-01  (-0.7636572E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0639330 magnetization 

  free energy =  -0.460692062682E+03  energy without entropy=  -0.460442734193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2079(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1123: real time    0.1988
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0588: real time    1.0593
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.3532

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5726678E-05  (-0.5701613E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0639078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759

  free energy =  -0.460692068409E+03  energy without entropy=  -0.460442733966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2079(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2606: real time    0.2787
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9181: real time    0.9183
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2072: real time    1.2258

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5369611E-07  (-0.1124209E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0639078 magnetization 

  free energy =  -0.460692068463E+03  energy without entropy=  -0.460442739375E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.52088  -626.36282  -627.81293    -0.10402    -0.46092     1.62916
  Hartree     5.24955     5.31849     3.50469     0.27577    -0.42329     0.35146
  E(xc)    -439.59549  -439.71083  -439.60796    -0.00338     0.08541     0.02455
  Local      21.66986    20.19196    25.87096    -0.66500     2.56613    -0.45171
  n-local   377.62913   377.62913   377.62913     0.00000     0.00000     0.00000
  augment    17.17024    17.17024    17.17024     0.00000     0.00000     0.00000
  Kinetic   620.91776   623.87027   620.48319     0.20758    -1.81359    -0.78288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60868    10.19496     9.32583    -0.28905    -0.04626     0.77057
  in kB       2.70312     3.20121     2.92831    -0.09076    -0.01453     0.24196
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      5.00 kB
  Total+kin.     4.507       5.624       4.876      -0.022       0.071       0.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69206846 eV

  energy  without entropy=     -460.44273938  energy(sigma->0) =     -460.56740392
 
 d Force = 0.6949520E-01[ 0.512E-01, 0.878E-01]  d Energy = 0.6951407E-01-0.189E-04
 d Force = 0.1049308E+00[ 0.645E-01, 0.145E+00]  d Ewald  = 0.1049376E+00-0.682E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.692068  see above
  kinetic energy EKIN   =         9.910324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.91 K)
  nose potential ES     =       -10.582968
  nose kinetic   EPS    =         0.018351
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346361 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5739
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6406.91 KBytes
  max/ min on nodes  :        806.37        798.09

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.4055: real time    7.1725


--------------------------------------- Iteration   2080(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5482: real time    1.5486
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7249: real time    1.7669

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.7010857E-01  (-0.8571184E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636965 magnetization 

  free energy =  -0.460762176983E+03  energy without entropy=  -0.460510734685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2080(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1249
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0372: real time    1.0377
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2336: real time    1.2556

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7866066E-05  (-0.7853721E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.460762184849E+03  energy without entropy=  -0.460510751987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2080(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1103: real time    0.1252
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9152: real time    0.9154
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0536: real time    1.0698

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7760673E-07  (-0.1384247E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636679 magnetization 

  free energy =  -0.460762184927E+03  energy without entropy=  -0.460510745691E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.53886  -626.39305  -627.86686    -0.17501    -0.45054     1.51782
  Hartree     5.23274     5.27785     3.53685     0.24922    -0.44169     0.39034
  E(xc)    -439.58464  -439.70103  -439.59442    -0.00366     0.08576     0.02215
  Local      21.71574    20.31236    25.83198    -0.57388     2.62027    -0.59700
  n-local   377.58840   377.58840   377.58840     0.00000     0.00000     0.00000
  augment    17.16833    17.16833    17.16833     0.00000     0.00000     0.00000
  Kinetic   620.93632   623.79057   620.43323     0.24415    -1.81029    -0.75813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60653    10.13193     9.18600    -0.25918     0.00350     0.57518
  in kB       2.70245     3.18142     2.88440    -0.08138     0.00110     0.18061
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.02 kB
  Total+kin.     4.552       5.647       4.847      -0.012       0.076      -0.017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76218493 eV

  energy  without entropy=     -460.51074569  energy(sigma->0) =     -460.63646531
 
 d Force = 0.7009471E-01[ 0.514E-01, 0.888E-01]  d Energy = 0.7011646E-01-0.218E-04
 d Force = 0.1021340E+00[ 0.610E-01, 0.143E+00]  d Ewald  = 0.1021416E+00-0.756E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2192


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.762185  see above
  kinetic energy EKIN   =        10.072828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.96 K)
  nose potential ES     =       -10.673322
  nose kinetic   EPS    =         0.015246
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347433 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5789
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6406.29 KBytes
  max/ min on nodes  :        806.56        797.34

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0079: real time    6.4165


--------------------------------------- Iteration   2081(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1226
    SETDIJ:  cpu time    0.0277: real time    0.0289
     EDDAV:  cpu time    1.5688: real time    1.5692
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7459: real time    1.7890

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6962175E-01  (-0.9653635E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634574 magnetization 

  free energy =  -0.460831806602E+03  energy without entropy=  -0.460578266170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2081(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1217
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.2884

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9590037E-05  (-0.9566729E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521

  free energy =  -0.460831816192E+03  energy without entropy=  -0.460578269961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2081(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0292: real time    1.0295
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1584: real time    1.1755

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9982114E-07  (-0.1709502E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634319 magnetization 

  free energy =  -0.460831816292E+03  energy without entropy=  -0.460578275216E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.54645  -626.45237  -627.89721    -0.24067    -0.44153     1.39546
  Hartree     5.21836     5.23027     3.57722     0.22432    -0.45984     0.42741
  E(xc)    -439.57538  -439.68933  -439.58037    -0.00397     0.08587     0.01957
  Local      21.75221    20.45468    25.77143    -0.49113     2.66984    -0.73988
  n-local   377.54624   377.54624   377.54624     0.00000     0.00000     0.00000
  augment    17.16646    17.16646    17.16646     0.00000     0.00000     0.00000
  Kinetic   620.95294   623.71885   620.37861     0.27824    -1.80300    -0.72908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60291    10.06330     9.05089    -0.23320     0.05135     0.37348
  in kB       2.70131     3.15987     2.84197    -0.07323     0.01612     0.11727
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.03 kB
  Total+kin.     4.597       5.664       4.820      -0.003       0.080      -0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83181629 eV

  energy  without entropy=     -460.57827522  energy(sigma->0) =     -460.70504575
 
 d Force = 0.6957842E-01[ 0.505E-01, 0.886E-01]  d Energy = 0.6963136E-01-0.529E-04
 d Force = 0.9725309E-01[ 0.554E-01, 0.139E+00]  d Ewald  = 0.9726149E-01-0.840E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.831816  see above
  kinetic energy EKIN   =        10.225520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.70 K)
  nose potential ES     =       -10.753388
  nose kinetic   EPS    =         0.011204
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348481 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5854
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        806.64        797.03

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1537: real time    6.5547


--------------------------------------- Iteration   2082(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5898: real time    1.5900
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7656: real time    1.8037

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.6798638E-01  (-0.1085089E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632314 magnetization 

  free energy =  -0.460899802574E+03  energy without entropy=  -0.460644187723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2082(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0462: real time    1.0465
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2361: real time    1.2553

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1107127E-04  (-0.1102682E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  0.6049

  free energy =  -0.460899813646E+03  energy without entropy=  -0.460644205534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2082(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0058: real time    1.0060
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1350: real time    1.1492

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1069598E-06  (-0.1915886E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632103 magnetization 

  free energy =  -0.460899813753E+03  energy without entropy=  -0.460644200472E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.54291  -626.53997  -627.90353    -0.29958    -0.43381     1.26251
  Hartree     5.20774     5.17872     3.62315     0.20146    -0.47768     0.46214
  E(xc)    -439.56826  -439.67590  -439.56592    -0.00439     0.08581     0.01685
  Local      21.77727    20.61512    25.69125    -0.41793     2.71452    -0.87808
  n-local   377.50476   377.50476   377.50476     0.00000     0.00000     0.00000
  augment    17.16474    17.16474    17.16474     0.00000     0.00000     0.00000
  Kinetic   620.96780   623.65569   620.32099     0.30990    -1.79188    -0.69626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59966     9.99167     8.92396    -0.21053     0.09696     0.16717
  in kB       2.70029     3.13738     2.80212    -0.06611     0.03045     0.05249
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.04 kB
  Total+kin.     4.641       5.675       4.794       0.005       0.084      -0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89981375 eV

  energy  without entropy=     -460.64420047  energy(sigma->0) =     -460.77200711
 
 d Force = 0.6798422E-01[ 0.486E-01, 0.874E-01]  d Energy = 0.6799746E-01-0.132E-04
 d Force = 0.9036435E-01[ 0.479E-01, 0.133E+00]  d Ewald  = 0.9037362E-01-0.927E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.899814  see above
  kinetic energy EKIN   =        10.362920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.97 K)
  nose potential ES     =       -10.819398
  nose kinetic   EPS    =         0.006894
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349398 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5735
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        806.72        796.72

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1348: real time    6.5036


--------------------------------------- Iteration   2083(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5813: real time    1.5816
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7569: real time    1.7958

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6533049E-01  (-0.1148581E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0630295 magnetization 

  free energy =  -0.460965144140E+03  energy without entropy=  -0.460707522667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2083(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0464: real time    1.0468
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2339: real time    1.2524

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1205574E-04  (-0.1202436E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0630078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6097
  0.6097

  free energy =  -0.460965156196E+03  energy without entropy=  -0.460707526610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2083(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9984: real time    0.9987
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1185: real time    1.1437

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1336853E-06  (-0.2018023E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0630078 magnetization 

  free energy =  -0.460965156330E+03  energy without entropy=  -0.460707532176E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -626.52775  -626.65456  -627.88574    -0.35037    -0.42726     1.11955
  Hartree     5.20062     5.12092     3.67729     0.18082    -0.49508     0.49413
  E(xc)    -439.56327  -439.66165  -439.55147    -0.00496     0.08562     0.01406
  Local      21.79058    20.79540    25.58782    -0.35499     2.75390    -1.00963
  n-local   377.46281   377.46281   377.46281     0.00000     0.00000     0.00000
  augment    17.16315    17.16315    17.16315     0.00000     0.00000     0.00000
  Kinetic   620.98096   623.60098   620.26227     0.33887    -1.77687    -0.66007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59561     9.91557     8.80464    -0.19064     0.14032    -0.04196
  in kB       2.69902     3.11348     2.76465    -0.05986     0.04406    -0.01318
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.04 kB
  Total+kin.     4.682       5.678       4.768       0.012       0.088      -0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96515633 eV

  energy  without entropy=     -460.70753218  energy(sigma->0) =     -460.83634425
 
 d Force = 0.6533641E-01[ 0.456E-01, 0.851E-01]  d Energy = 0.6534258E-01-0.616E-05
 d Force = 0.8162005E-01[ 0.387E-01, 0.125E+00]  d Ewald  = 0.8163010E-01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.965156  see above
  kinetic energy EKIN   =        10.479835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.60 K)
  nose potential ES     =       -10.867964
  nose kinetic   EPS    =         0.003098
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350187 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3767: real time    0.5896
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        807.30        797.15

    ORTHCH:  cpu time    0.1008: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1010: real time    6.4975


--------------------------------------- Iteration   2084(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5909: real time    1.5911
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7665: real time    1.8061

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.6175659E-01  (-0.1158062E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628457 magnetization 

  free energy =  -0.461026912784E+03  energy without entropy=  -0.460767363565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2084(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0331: real time    1.0334
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2237: real time    1.2429

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1124247E-04  (-0.1122399E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7403
  0.7403

  free energy =  -0.461026924026E+03  energy without entropy=  -0.460767378438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2084(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9695: real time    0.9698
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0951: real time    1.1209

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1276230E-06  (-0.1872148E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628234 magnetization 

  free energy =  -0.461026924154E+03  energy without entropy=  -0.460767374826E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.50068  -626.79441  -627.84420    -0.39183    -0.42170     0.96728
  Hartree     5.19810     5.06013     3.73672     0.16268    -0.51195     0.52303
  E(xc)    -439.55975  -439.64794  -439.53767    -0.00573     0.08534     0.01129
  Local      21.79049    20.99121    25.46374    -0.30310     2.78776    -1.13248
  n-local   377.42793   377.42793   377.42793     0.00000     0.00000     0.00000
  augment    17.16171    17.16171    17.16171     0.00000     0.00000     0.00000
  Kinetic   620.99275   623.55474   620.20406     0.36523    -1.75823    -0.62110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59906     9.84188     8.70081    -0.17275     0.18122    -0.25198
  in kB       2.70010     3.09035     2.73205    -0.05424     0.05690    -0.07912
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.05 kB
  Total+kin.     4.723       5.673       4.744       0.018       0.091      -0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02692415 eV

  energy  without entropy=     -460.76737483  energy(sigma->0) =     -460.89714949
 
 d Force = 0.6175505E-01[ 0.418E-01, 0.817E-01]  d Energy = 0.6176782E-01-0.128E-04
 d Force = 0.7123479E-01[ 0.278E-01, 0.115E+00]  d Ewald  = 0.7124551E-01-0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.026924  see above
  kinetic energy EKIN   =        10.571694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.46 K)
  nose potential ES     =       -10.896203
  nose kinetic   EPS    =         0.000603
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350829 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3746: real time    0.5623
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        807.23        797.03

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0679: real time    6.4522


--------------------------------------- Iteration   2085(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1195
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5711: real time    1.5714
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7473: real time    1.7870

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5741939E-01  (-0.1240952E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0626817 magnetization 

  free energy =  -0.461084343419E+03  energy without entropy=  -0.460822988733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2085(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    1.0697: real time    1.0700
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1537807E-04  (-0.1533965E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0626568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.461084358797E+03  energy without entropy=  -0.460822997490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2085(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1098
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0325: real time    1.0327
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1480: real time    1.1719

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1438993E-06  (-0.2580365E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0626568 magnetization 

  free energy =  -0.461084358941E+03  energy without entropy=  -0.460823001330E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2940
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0211: real time    0.0211
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.46170  -626.95742  -627.77969    -0.42283    -0.41691     0.80657
  Hartree     5.19939     4.99362     3.80456     0.14723    -0.52811     0.54829
  E(xc)    -439.55659  -439.63602  -439.52529    -0.00667     0.08494     0.00861
  Local      21.77743    21.20453    25.31544    -0.26270     2.81573    -1.24457
  n-local   377.39718   377.39718   377.39718     0.00000     0.00000     0.00000
  augment    17.16039    17.16039    17.16039     0.00000     0.00000     0.00000
  Kinetic   621.00344   623.51602   620.14826     0.38882    -1.73591    -0.57974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60805     9.76681     8.60934    -0.15615     0.21974    -0.46083
  in kB       2.70292     3.06677     2.70333    -0.04903     0.06900    -0.14470
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.05 kB
  Total+kin.     4.760       5.660       4.720       0.024       0.095      -0.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08435894 eV

  energy  without entropy=     -460.82300133  energy(sigma->0) =     -460.95368014
 
 d Force = 0.5741392E-01[ 0.373E-01, 0.775E-01]  d Energy = 0.5743479E-01-0.209E-04
 d Force = 0.5951135E-01[ 0.158E-01, 0.103E+00]  d Ewald  = 0.5952268E-01-0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.084359  see above
  kinetic energy EKIN   =        10.634817
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.42 K)
  nose potential ES     =       -10.901849
  nose kinetic   EPS    =         0.000087
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351303 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3750: real time    0.5784
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        806.33        796.91

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1591: real time    6.5695


--------------------------------------- Iteration   2086(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1192
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5557: real time    1.5560
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7308: real time    1.7694

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5247964E-01  (-0.1178890E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625222 magnetization 

  free energy =  -0.461136838441E+03  energy without entropy=  -0.460873813101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2086(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1080
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0341: real time    1.0345
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2217: real time    1.2363

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1068835E-04  (-0.1066459E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183

  free energy =  -0.461136849129E+03  energy without entropy=  -0.460873828570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2086(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1154
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9442: real time    0.9444
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0714: real time    1.0885

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1005124E-06  (-0.1882008E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625086 magnetization 

  free energy =  -0.461136849230E+03  energy without entropy=  -0.460873824325E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.41107  -627.14112  -627.69344    -0.44247    -0.41263     0.63841
  Hartree     5.20548     4.92515     3.87712     0.13451    -0.54334     0.56956
  E(xc)    -439.55270  -439.62656  -439.51500    -0.00771     0.08439     0.00608
  Local      21.75032    21.43015    25.14702    -0.23406     2.83762    -1.34406
  n-local   377.36629   377.36629   377.36629     0.00000     0.00000     0.00000
  augment    17.15921    17.15921    17.15921     0.00000     0.00000     0.00000
  Kinetic   621.01337   623.48455   620.09609     0.40995    -1.71032    -0.53657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61940     9.68619     8.52581    -0.13978     0.25572    -0.66658
  in kB       2.70649     3.04146     2.67710    -0.04389     0.08030    -0.20931
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.04 kB
  Total+kin.     4.792       5.635       4.694       0.030       0.098      -0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13684923 eV

  energy  without entropy=     -460.87382432  energy(sigma->0) =     -461.00533678
 
 d Force = 0.5249915E-01[ 0.323E-01, 0.727E-01]  d Energy = 0.5249029E-01 0.886E-05
 d Force = 0.4681098E-01[ 0.293E-02, 0.907E-01]  d Ewald  = 0.4682297E-01-0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.136849  see above
  kinetic energy EKIN   =        10.666625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.41 K)
  nose potential ES     =       -10.883345
  nose kinetic   EPS    =         0.002016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351554 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5635
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        806.41        797.03

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0027: real time    6.3802


--------------------------------------- Iteration   2087(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1219
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5569: real time    1.5578
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7328: real time    1.7751

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4716333E-01  (-0.1236605E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0623958 magnetization 

  free energy =  -0.461184012459E+03  energy without entropy=  -0.460919490708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2087(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1232
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0693: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2863

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1004050E-04  (-0.1001918E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0623801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.461184022500E+03  energy without entropy=  -0.460919496812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2087(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0483: real time    1.0487
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1792: real time    1.1978

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8433062E-07  (-0.1926613E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0623801 magnetization 

  free energy =  -0.461184022584E+03  energy without entropy=  -0.460919498732E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3346: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.34937  -627.34275  -627.58706    -0.45002    -0.40858     0.46393
  Hartree     5.21565     4.85170     3.95719     0.12472    -0.55763     0.58639
  E(xc)    -439.54749  -439.61939  -439.50716    -0.00879     0.08363     0.00366
  Local      21.70994    21.66995    24.95595    -0.21740     2.85330    -1.42924
  n-local   377.34960   377.34960   377.34960     0.00000     0.00000     0.00000
  augment    17.15817    17.15817    17.15817     0.00000     0.00000     0.00000
  Kinetic   621.02319   623.45885   620.04910     0.42853    -1.68124    -0.49204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64819     9.61463     8.46429    -0.12296     0.28948    -0.86730
  in kB       2.71553     3.01899     2.65778    -0.03861     0.09090    -0.27233
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.03 kB
  Total+kin.     4.824       5.604       4.671       0.035       0.102      -0.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18402258 eV

  energy  without entropy=     -460.91949873  energy(sigma->0) =     -461.05176066
 
 d Force = 0.4713060E-01[ 0.268E-01, 0.674E-01]  d Energy = 0.4717335E-01-0.428E-04
 d Force = 0.3352663E-01[-0.104E-01, 0.774E-01]  d Ewald  = 0.3353915E-01-0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.184023  see above
  kinetic energy EKIN   =        10.665714
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.38 K)
  nose potential ES     =       -10.839909
  nose kinetic   EPS    =         0.006565
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351653 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.6028
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        805.62        796.95

    ORTHCH:  cpu time    0.1012: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1683: real time    6.5899


--------------------------------------- Iteration   2088(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1230
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5713: real time    1.5718
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7466: real time    1.7902

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4153483E-01  (-0.1256971E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622845 magnetization 

  free energy =  -0.461225557334E+03  energy without entropy=  -0.460959728489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2088(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1165
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0462: real time    1.0465
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2291: real time    1.2587

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9134865E-05  (-0.9113025E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916

  free energy =  -0.461225566469E+03  energy without entropy=  -0.460959738401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2088(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9522: real time    0.9526
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0660: real time    1.0994

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.8327515E-07  (-0.1697503E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622788 magnetization 

  free energy =  -0.461225566552E+03  energy without entropy=  -0.460959736396E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2256: real time    0.2259
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.27741  -627.55930  -627.46256    -0.44501    -0.40447     0.28434
  Hartree     5.23070     4.77795     4.04061     0.11783    -0.57087     0.59857
  E(xc)    -439.54115  -439.61389  -439.50177    -0.00991     0.08264     0.00133
  Local      21.65602    21.91751    24.74731    -0.21256     2.86280    -1.49867
  n-local   377.33014   377.33014   377.33014     0.00000     0.00000     0.00000
  augment    17.15737    17.15737    17.15737     0.00000     0.00000     0.00000
  Kinetic   621.03295   623.43864   620.00846     0.44484    -1.64924    -0.44689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67712     9.53693     8.40806    -0.10480     0.32087    -1.06132
  in kB       2.72461     2.99459     2.64013    -0.03291     0.10075    -0.33325
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.02 kB
  Total+kin.     4.849       5.561       4.645       0.041       0.105      -0.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22556655 eV

  energy  without entropy=     -460.95973640  energy(sigma->0) =     -461.09265147
 
 d Force = 0.4151512E-01[ 0.213E-01, 0.617E-01]  d Energy = 0.4154397E-01-0.289E-04
 d Force = 0.2009801E-01[-0.237E-01, 0.639E-01]  d Ewald  = 0.2011074E-01-0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.225567  see above
  kinetic energy EKIN   =        10.632015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.33 K)
  nose potential ES     =       -10.771561
  nose kinetic   EPS    =         0.013579
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351533 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3742: real time    0.5930
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        805.47        796.17

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0196: real time    6.4603


--------------------------------------- Iteration   2089(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5540: real time    1.5543
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7301: real time    1.7710

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3587207E-01  (-0.1388838E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0622049 magnetization 

  free energy =  -0.461261438543E+03  energy without entropy=  -0.460994517911E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2089(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1247
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0360: real time    1.0363
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2258: real time    1.2549

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1442269E-04  (-0.1440826E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0622067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313

  free energy =  -0.461261452966E+03  energy without entropy=  -0.460994529691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2089(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1108
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0947: real time    1.0949
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2180: real time    1.2349

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1458320E-06  (-0.2607284E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0622067 magnetization 

  free energy =  -0.461261453112E+03  energy without entropy=  -0.460994530518E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3334: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.19633  -627.78760  -627.32232    -0.42717    -0.40002     0.10098
  Hartree     5.24948     4.69989     4.13077     0.11385    -0.58295     0.60584
  E(xc)    -439.53467  -439.60933  -439.49851    -0.01109     0.08144    -0.00088
  Local      21.59059    22.17567    24.51831    -0.21930     2.86606    -1.55127
  n-local   377.31383   377.31383   377.31383     0.00000     0.00000     0.00000
  augment    17.15681    17.15681    17.15681     0.00000     0.00000     0.00000
  Kinetic   621.04265   623.42243   619.97549     0.45896    -1.61436    -0.40147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71087     9.46020     8.36290    -0.08475     0.35018    -1.24680
  in kB       2.73521     2.97050     2.62594    -0.02661     0.10996    -0.39149
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.00 kB
  Total+kin.     4.869       5.510       4.617       0.047       0.109      -0.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26145311 eV

  energy  without entropy=     -460.99453052  energy(sigma->0) =     -461.12799181
 
 d Force = 0.3587787E-01[ 0.157E-01, 0.561E-01]  d Energy = 0.3588656E-01-0.869E-05
 d Force = 0.6951924E-02[-0.365E-01, 0.504E-01]  d Ewald  = 0.6965267E-02-0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.261453  see above
  kinetic energy EKIN   =        10.566813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.31 K)
  nose potential ES     =       -10.679133
  nose kinetic   EPS    =         0.022579
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351193 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3743: real time    0.5734
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        804.88        795.62

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    6.1560: real time    6.5628


--------------------------------------- Iteration   2090(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5648: real time    1.5652
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7406: real time    1.7796

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3044313E-01  (-0.1371031E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0621524 magnetization 

  free energy =  -0.461291896093E+03  energy without entropy=  -0.461024110398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2090(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0562: real time    1.0564
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2699

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1074254E-04  (-0.1075304E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0621562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  0.7562

  free energy =  -0.461291906836E+03  energy without entropy=  -0.461024120835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2090(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0940: real time    1.0944
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2176: real time    1.2341

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.9808127E-07  (-0.1826731E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0621562 magnetization 

  free energy =  -0.461291906934E+03  energy without entropy=  -0.461024120274E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3332: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.10746  -628.02438  -627.16895    -0.39651    -0.39498    -0.08480
  Hartree     5.27241     4.62352     4.22238     0.11269    -0.59370     0.60814
  E(xc)    -439.52940  -439.60539  -439.49686    -0.01232     0.08008    -0.00286
  Local      21.51444    22.43637    24.27570    -0.23721     2.86321    -1.58608
  n-local   377.30912   377.30912   377.30912     0.00000     0.00000     0.00000
  augment    17.15643    17.15643    17.15643     0.00000     0.00000     0.00000
  Kinetic   621.05185   623.40982   619.95075     0.47119    -1.57730    -0.35655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75589     9.39400     8.33708    -0.06217     0.37730    -1.42215
  in kB       2.74934     2.94971     2.61784    -0.01952     0.11847    -0.44655
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.98 kB
  Total+kin.     4.885       5.453       4.592       0.053       0.113      -0.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29190693 eV

  energy  without entropy=     -461.02412027  energy(sigma->0) =     -461.15801360
 
 d Force = 0.3040616E-01[ 0.104E-01, 0.504E-01]  d Energy = 0.3045382E-01-0.477E-04
 d Force =-0.5478877E-02[-0.485E-01, 0.376E-01]  d Ewald  =-0.5465578E-02-0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.291907  see above
  kinetic energy EKIN   =        10.472617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.38 K)
  nose potential ES     =       -10.564232
  nose kinetic   EPS    =         0.032814
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350708 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5671
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        804.80        796.52

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.1915: real time    6.5750


--------------------------------------- Iteration   2091(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5621: real time    1.5626
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7379: real time    1.7755

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2536986E-01  (-0.1274262E-03)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0621147 magnetization 

  free energy =  -0.461317276699E+03  energy without entropy=  -0.461048862386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2091(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1138: real time    0.1329
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0588: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2869

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9674497E-05  (-0.9646065E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0621245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6545
  0.6545

  free energy =  -0.461317286374E+03  energy without entropy=  -0.461048873120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2091(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.9521: real time    0.9522
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0774: real time    1.0957

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.4102549E-07  (-0.1902057E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0621245 magnetization 

  free energy =  -0.461317286415E+03  energy without entropy=  -0.461048871766E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2351
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.01235  -628.26633  -627.00532    -0.35326    -0.38912    -0.27157
  Hartree     5.29840     4.54360     4.31936     0.11428    -0.60302     0.60539
  E(xc)    -439.52652  -439.60211  -439.49631    -0.01355     0.07858    -0.00455
  Local      21.42979    22.70386    24.01675    -0.26578     2.85416    -1.60264
  n-local   377.31139   377.31139   377.31139     0.00000     0.00000     0.00000
  augment    17.15618    17.15618    17.15618     0.00000     0.00000     0.00000
  Kinetic   621.06075   623.39869   619.93508     0.48176    -1.53806    -0.31248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80616     9.33380     8.32563    -0.03655     0.40254    -1.58585
  in kB       2.76513     2.93081     2.61425    -0.01148     0.12640    -0.49796
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.95 kB
  Total+kin.     4.897       5.391       4.568       0.060       0.118      -0.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31728641 eV

  energy  without entropy=     -461.04887177  energy(sigma->0) =     -461.18307909
 
 d Force = 0.2535788E-01[ 0.562E-02, 0.451E-01]  d Energy = 0.2537948E-01-0.216E-04
 d Force =-0.1680624E-01[-0.593E-01, 0.257E-01]  d Ewald  =-0.1679268E-01-0.136E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2212


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.317286  see above
  kinetic energy EKIN   =        10.353086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.66 K)
  nose potential ES     =       -10.429181
  nose kinetic   EPS    =         0.043347
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350034 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.6363
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        805.04        796.72

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0699: real time    6.5334


--------------------------------------- Iteration   2092(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5378: real time    1.5386
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7133: real time    1.7511

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2081116E-01  (-0.1194456E-03)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0620989 magnetization 

  free energy =  -0.461338097536E+03  energy without entropy=  -0.461069292124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2092(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1109
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0388: real time    1.0393
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2246: real time    1.2440

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8869652E-05  (-0.8850227E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0621124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871

  free energy =  -0.461338106406E+03  energy without entropy=  -0.461069300105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2092(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1086
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0108: real time    1.0110
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1358: real time    1.1487

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.6208165E-07  (-0.1721269E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0621124 magnetization 

  free energy =  -0.461338106468E+03  energy without entropy=  -0.461069300647E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2943
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.91268  -628.51021  -626.83442    -0.29788    -0.38225    -0.45790
  Hartree     5.32743     4.46579     4.41659     0.11837    -0.61084     0.59752
  E(xc)    -439.52638  -439.59995  -439.49649    -0.01470     0.07698    -0.00590
  Local      21.33808    22.97072    23.74845    -0.30423     2.83926    -1.60045
  n-local   377.31177   377.31177   377.31177     0.00000     0.00000     0.00000
  augment    17.15611    17.15611    17.15611     0.00000     0.00000     0.00000
  Kinetic   621.06868   623.38853   619.92886     0.49101    -1.49756    -0.26999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.85151     9.27127     8.31939    -0.00744     0.42559    -1.73672
  in kB       2.77937     2.91117     2.61228    -0.00234     0.13363    -0.54533
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.92 kB
  Total+kin.     4.901       5.323       4.542       0.067       0.123      -0.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33810647 eV

  energy  without entropy=     -461.06930065  energy(sigma->0) =     -461.20370356
 
 d Force = 0.2080960E-01[ 0.130E-02, 0.403E-01]  d Energy = 0.2082005E-01-0.104E-04
 d Force =-0.2669398E-01[-0.685E-01, 0.151E-01]  d Ewald  =-0.2668099E-01-0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2254


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.338106  see above
  kinetic energy EKIN   =        10.212645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.30 K)
  nose potential ES     =       -10.276928
  nose kinetic   EPS    =         0.053177
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349213 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5718
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6394.69 KBytes
  max/ min on nodes  :        804.18        795.86

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0532: real time    6.4597


--------------------------------------- Iteration   2093(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1232
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5912: real time    1.5917
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7674: real time    1.8116

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1702204E-01  (-0.1236122E-03)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0620943 magnetization 

  free energy =  -0.461355128447E+03  energy without entropy=  -0.461086155579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2093(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5521: real time    0.5729
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0577: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7024: real time    1.7236

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1322307E-04  (-0.1320394E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0621102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.461355141670E+03  energy without entropy=  -0.461086172513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2093(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.4618
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0198: real time    1.0202
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1421: real time    1.5114

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.1107105E-06  (-0.2276140E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0621102 magnetization 

  free energy =  -0.461355141781E+03  energy without entropy=  -0.461086169991E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0604
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2259: real time    0.2263
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.81023  -628.75289  -626.65935    -0.23101    -0.37425    -0.64237
  Hartree     5.35854     4.38605     4.51685     0.12493    -0.61716     0.58457
  E(xc)    -439.52860  -439.59934  -439.49732    -0.01575     0.07530    -0.00696
  Local      21.24144    23.24003    23.46982    -0.35200     2.81866    -1.57956
  n-local   377.31047   377.31047   377.31047     0.00000     0.00000     0.00000
  augment    17.15611    17.15611    17.15611     0.00000     0.00000     0.00000
  Kinetic   621.07574   623.37730   619.93219     0.49918    -1.45595    -0.22942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89198     9.20625     8.31729     0.02535     0.44658    -1.87374
  in kB       2.79208     2.89076     2.61162     0.00796     0.14023    -0.58835
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.89 kB
  Total+kin.     4.898       5.249       4.516       0.076       0.128      -0.565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35514178 eV

  energy  without entropy=     -461.08616999  energy(sigma->0) =     -461.22065589
 
 d Force = 0.1701441E-01[-0.204E-02, 0.361E-01]  d Energy = 0.1703531E-01-0.209E-04
 d Force =-0.3485780E-01[-0.759E-01, 0.621E-02]  d Ewald  =-0.3484455E-01-0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.355142  see above
  kinetic energy EKIN   =        10.056431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.45 K)
  nose potential ES     =       -10.110938
  nose kinetic   EPS    =         0.061352
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348296 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3728: real time    0.5657
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        804.41        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.7701: real time    7.5386


--------------------------------------- Iteration   2094(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5875: real time    1.5879
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7629: real time    1.8048

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1402592E-01  (-0.1282397E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0620999 magnetization 

  free energy =  -0.461369167586E+03  energy without entropy=  -0.461100239086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2094(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5979: real time    0.7274
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0601: real time    1.0604
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7512: real time    1.8812

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1492714E-04  (-0.1492102E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0621172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6785
  0.6785

  free energy =  -0.461369182513E+03  energy without entropy=  -0.461100253526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2094(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1856: real time    0.3102
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0627: real time    1.0629
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2766: real time    1.4023

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1305293E-06  (-0.2386803E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0621172 magnetization 

  free energy =  -0.461369182643E+03  energy without entropy=  -0.461100255533E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.70684  -628.99137  -626.48320    -0.15350    -0.36505    -0.82361
  Hartree     5.39149     4.30978     4.61545     0.13364    -0.62195     0.56662
  E(xc)    -439.53211  -439.60042  -439.49897    -0.01671     0.07356    -0.00779
  Local      21.14142    23.50490    23.18786    -0.40803     2.79269    -1.54007
  n-local   377.32499   377.32499   377.32499     0.00000     0.00000     0.00000
  augment    17.15620    17.15620    17.15620     0.00000     0.00000     0.00000
  Kinetic   621.08150   623.36400   619.94509     0.50644    -1.41428    -0.19142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94516     9.15659     8.33593     0.06184     0.46497    -1.99627
  in kB       2.80878     2.87516     2.61748     0.01942     0.14600    -0.62683
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.86 kB
  Total+kin.     4.896       5.177       4.495       0.085       0.134      -0.592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36918264 eV

  energy  without entropy=     -461.10025553  energy(sigma->0) =     -461.23471909
 
 d Force = 0.1402923E-01[-0.479E-02, 0.328E-01]  d Energy = 0.1404086E-01-0.116E-04
 d Force =-0.4107723E-01[-0.813E-01,-0.828E-03]  d Ewald  =-0.4106422E-01-0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1947


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.369183  see above
  kinetic energy EKIN   =         9.889863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.27 K)
  nose potential ES     =        -9.935062
  nose kinetic   EPS    =         0.067088
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347294 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5297
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        804.84        796.56

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    7.1155: real time    7.7424


--------------------------------------- Iteration   2095(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5388: real time    1.5390
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7146: real time    1.7533

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1193270E-01  (-0.1167706E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0621129 magnetization 

  free energy =  -0.461381115213E+03  energy without entropy=  -0.461112413787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2095(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1137: real time    0.1306
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0581: real time    1.0585
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2645: real time    1.2837

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8639999E-05  (-0.8636100E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0621339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850

  free energy =  -0.461381123853E+03  energy without entropy=  -0.461112427396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2095(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1115: real time    0.1293
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9528: real time    0.9530
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0929: real time    1.1107

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6772279E-07  (-0.1732212E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0621339 magnetization 

  free energy =  -0.461381123921E+03  energy without entropy=  -0.461112424372E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.60433  -629.22288  -626.30900    -0.06627    -0.35463    -1.00028
  Hartree     5.42546     4.23219     4.71532     0.14419    -0.62493     0.54380
  E(xc)    -439.53575  -439.60282  -439.50163    -0.01769     0.07180    -0.00847
  Local      21.03994    23.76937    22.90177    -0.47133     2.76111    -1.48249
  n-local   377.33834   377.33834   377.33834     0.00000     0.00000     0.00000
  augment    17.15635    17.15635    17.15635     0.00000     0.00000     0.00000
  Kinetic   621.08637   623.34667   619.96719     0.51311    -1.37259    -0.15620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99489     9.10573     8.35684     0.10202     0.48076    -2.10365
  in kB       2.82439     2.85919     2.62404     0.03203     0.15096    -0.66054
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.82 kB
  Total+kin.     4.889       5.104       4.475       0.095       0.139      -0.617


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38112392 eV

  energy  without entropy=     -461.11242437  energy(sigma->0) =     -461.24677415
 
 d Force = 0.1189412E-01[-0.647E-02, 0.303E-01]  d Energy = 0.1194128E-01-0.472E-04
 d Force =-0.4520045E-01[-0.846E-01,-0.582E-02]  d Ewald  =-0.4518782E-01-0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.381124  see above
  kinetic energy EKIN   =         9.718399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.95 K)
  nose potential ES     =        -9.753411
  nose kinetic   EPS    =         0.069848
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346288 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5468
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        805.00        796.25

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0834: real time    6.4416


--------------------------------------- Iteration   2096(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5581: real time    1.5583
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7332: real time    1.7673

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1072808E-01  (-0.1130064E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621444 magnetization 

  free energy =  -0.461391851936E+03  energy without entropy=  -0.461123532822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2096(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0597: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9763391E-05  (-0.9763396E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  0.7277

  free energy =  -0.461391861699E+03  energy without entropy=  -0.461123540646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2096(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9379: real time    0.9383
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0634: real time    1.0806

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6155278E-07  (-0.1689546E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621651 magnetization 

  free energy =  -0.461391861761E+03  energy without entropy=  -0.461123543312E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.50450  -629.44486  -626.13969     0.02959    -0.34305    -1.17112
  Hartree     5.45983     4.15881     4.81183     0.15645    -0.62621     0.51645
  E(xc)    -439.53859  -439.60590  -439.50526    -0.01873     0.07007    -0.00898
  Local      20.93903    24.02655    22.61854    -0.54103     2.72443    -1.40764
  n-local   377.35284   377.35284   377.35284     0.00000     0.00000     0.00000
  augment    17.15663    17.15663    17.15663     0.00000     0.00000     0.00000
  Kinetic   621.08933   623.32483   619.99833     0.51914    -1.33173    -0.12429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04308     9.05741     8.38172     0.14542     0.49351    -2.19558
  in kB       2.83952     2.84402     2.63186     0.04566     0.15496    -0.68941
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.79 kB
  Total+kin.     4.880       5.031       4.457       0.106       0.145      -0.638


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39186176 eV

  energy  without entropy=     -461.12354331  energy(sigma->0) =     -461.25770254
 
 d Force = 0.1075762E-01[-0.723E-02, 0.287E-01]  d Energy = 0.1073784E-01 0.198E-04
 d Force =-0.4715748E-01[-0.857E-01,-0.865E-02]  d Ewald  =-0.4714538E-01-0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2152


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.391862  see above
  kinetic energy EKIN   =         9.547471
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.63 K)
  nose potential ES     =        -9.570215
  nose kinetic   EPS    =         0.069402
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345204 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5734
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6396.45 KBytes
  max/ min on nodes  :        804.34        796.25

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0348: real time    6.4186


--------------------------------------- Iteration   2097(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4251: real time    1.4254
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6010: real time    1.6412

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.1059313E-01  (-0.9553938E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0621795 magnetization 

  free energy =  -0.461402454827E+03  energy without entropy=  -0.461134629104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2097(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1258
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2912

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3788271E-05  (-0.3782453E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0621983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  0.7630

  free energy =  -0.461402458615E+03  energy without entropy=  -0.461134639623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2097(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8273: real time    0.8275
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9441: real time    0.9728

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1848866E-07  (-0.8296628E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0621983 magnetization 

  free energy =  -0.461402458597E+03  energy without entropy=  -0.461134636015E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.40910  -629.65500  -625.97803     0.13295    -0.33042    -1.33496
  Hartree     5.49402     4.08483     4.90768     0.17011    -0.62578     0.48485
  E(xc)    -439.54026  -439.60895  -439.50945    -0.01988     0.06842    -0.00931
  Local      20.84049    24.28059    22.33745    -0.61617     2.68275    -1.31647
  n-local   377.36482   377.36482   377.36482     0.00000     0.00000     0.00000
  augment    17.15691    17.15691    17.15691     0.00000     0.00000     0.00000
  Kinetic   621.09046   623.29651   620.03789     0.52489    -1.29171    -0.09590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08585     9.00822     8.40578     0.19190     0.50325    -2.27179
  in kB       2.85295     2.82858     2.63941     0.06026     0.15802    -0.71334
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.76 kB
  Total+kin.     4.868       4.959       4.439       0.117       0.150      -0.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40245860 eV

  energy  without entropy=     -461.13463601  energy(sigma->0) =     -461.26854731
 
 d Force = 0.1055796E-01[-0.705E-02, 0.282E-01]  d Energy = 0.1059684E-01-0.389E-04
 d Force =-0.4693992E-01[-0.846E-01,-0.930E-02]  d Ewald  =-0.4692768E-01-0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2187


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.402459  see above
  kinetic energy EKIN   =         9.382111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.50 K)
  nose potential ES     =        -9.389691
  nose kinetic   EPS    =         0.065837
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344201 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5641
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6395.39 KBytes
  max/ min on nodes  :        803.67        796.60

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.7950: real time    6.1907


--------------------------------------- Iteration   2098(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5272: real time    1.5277
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7036: real time    1.7429

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1132525E-01  (-0.8316027E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0622122 magnetization 

  free energy =  -0.461413783867E+03  energy without entropy=  -0.461146536775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2098(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0577: real time    1.0580
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2447: real time    1.2646

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4684651E-05  (-0.4654465E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0622358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553

  free energy =  -0.461413788551E+03  energy without entropy=  -0.461146539486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2098(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1271
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8545: real time    0.8547
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9852: real time    1.0109

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.2709839E-08  (-0.1001744E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0622358 magnetization 

  free energy =  -0.461413788548E+03  energy without entropy=  -0.461146542127E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.31972  -629.85122  -625.82660     0.24263    -0.31692    -1.49071
  Hartree     5.52726     4.01594     4.99841     0.18490    -0.62353     0.44921
  E(xc)    -439.54073  -439.61140  -439.51354    -0.02111     0.06685    -0.00941
  Local      20.74646    24.52455    22.06520    -0.69575     2.63633    -1.20988
  n-local   377.37602   377.37602   377.37602     0.00000     0.00000     0.00000
  augment    17.15725    17.15725    17.15725     0.00000     0.00000     0.00000
  Kinetic   621.08886   623.26128   620.08558     0.53032    -1.25344    -0.07148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12392     8.96093     8.43084     0.24098     0.50929    -2.33226
  in kB       2.86491     2.81373     2.64728     0.07567     0.15992    -0.73233
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.72 kB
  Total+kin.     4.855       4.891       4.424       0.130       0.154      -0.672


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41378855 eV

  energy  without entropy=     -461.14654213  energy(sigma->0) =     -461.28016534
 
 d Force = 0.1131462E-01[-0.590E-02, 0.285E-01]  d Energy = 0.1132995E-01-0.153E-04
 d Force =-0.4461558E-01[-0.814E-01,-0.781E-02]  d Ewald  =-0.4460376E-01-0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.413789  see above
  kinetic energy EKIN   =         9.226944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.68 K)
  nose potential ES     =        -9.215921
  nose kinetic   EPS    =         0.059540
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343226 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3776: real time    0.5764
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        803.36        796.80

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9289: real time    6.3244


--------------------------------------- Iteration   2099(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1189
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5456: real time    1.5458
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7219: real time    1.7600

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1306014E-01  (-0.7340445E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0622494 magnetization 

  free energy =  -0.461426848689E+03  energy without entropy=  -0.461160214832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2099(   2)  ---------------------------------------


    POTLOK:  cpu time    1.2903: real time    1.3082
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0606: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    2.4438: real time    2.4635

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5406214E-05  (-0.5419729E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0622665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  0.7207

  free energy =  -0.461426854096E+03  energy without entropy=  -0.461160224831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2099(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2624: real time    0.2994
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8960: real time    0.8962
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1869: real time    1.2257

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1863418E-07  (-0.9814848E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0622665 magnetization 

  free energy =  -0.461426854114E+03  energy without entropy=  -0.461160221622E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23782  -630.03171  -625.68771     0.35741    -0.30276    -1.63736
  Hartree     5.55924     3.94739     5.08664     0.20055    -0.61949     0.40982
  E(xc)    -439.54034  -439.61283  -439.51696    -0.02241     0.06531    -0.00924
  Local      20.65832    24.76271    21.80093    -0.77881     2.58532    -1.08914
  n-local   377.39404   377.39404   377.39404     0.00000     0.00000     0.00000
  augment    17.15755    17.15755    17.15755     0.00000     0.00000     0.00000
  Kinetic   621.08455   623.21730   620.14086     0.53567    -1.21680    -0.05098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16406     8.92297     8.46387     0.29241     0.51158    -2.37690
  in kB       2.87751     2.80181     2.65765     0.09182     0.16063    -0.74635
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.70 kB
  Total+kin.     4.843       4.829       4.415       0.143       0.158      -0.685


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42685411 eV

  energy  without entropy=     -461.16022162  energy(sigma->0) =     -461.29353787
 
 d Force = 0.1305808E-01[-0.374E-02, 0.299E-01]  d Energy = 0.1306557E-01-0.748E-05
 d Force =-0.4031027E-01[-0.763E-01,-0.428E-02]  d Ewald  =-0.4029865E-01-0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2706


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.426854  see above
  kinetic energy EKIN   =         9.086126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.30 K)
  nose potential ES     =        -9.052733
  nose kinetic   EPS    =         0.051140
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342321 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6307
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        802.89        795.98

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    7.3819: real time    8.6448


--------------------------------------- Iteration   2100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5302: real time    1.5307
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7064: real time    1.7438

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1566246E-01  (-0.6901541E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622680 magnetization 

  free energy =  -0.461442516560E+03  energy without entropy=  -0.461176505770E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1056: real time    0.1700
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0592: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2577: real time    1.3228

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5752712E-05  (-0.5738594E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6015
  0.6015

  free energy =  -0.461442522312E+03  energy without entropy=  -0.461176509296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5251: real time    0.5421
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8337: real time    0.8339
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.3870: real time    1.4042

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1301942E-08  (-0.1183351E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622821 magnetization 

  free energy =  -0.461442522311E+03  energy without entropy=  -0.461176512084E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16470  -630.19491  -625.56344     0.47611    -0.28821    -1.77400
  Hartree     5.58914     3.88429     5.16839     0.21684    -0.61367     0.36703
  E(xc)    -439.53938  -439.61298  -439.51945    -0.02372     0.06377    -0.00877
  Local      20.57794    24.98896    21.55059    -0.86434     2.53005    -0.95550
  n-local   377.40477   377.40477   377.40477     0.00000     0.00000     0.00000
  augment    17.15774    17.15774    17.15774     0.00000     0.00000     0.00000
  Kinetic   621.07670   623.16413   620.20330     0.54074    -1.18255    -0.03480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19072     8.88051     8.49041     0.34563     0.50940    -2.40605
  in kB       2.88588     2.78848     2.66598     0.10853     0.15995    -0.75550
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.67 kB
  Total+kin.     4.829       4.771       4.408       0.157       0.162      -0.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44252231 eV

  energy  without entropy=     -461.17651208  energy(sigma->0) =     -461.30951720
 
 d Force = 0.1566565E-01[-0.840E-03, 0.322E-01]  d Energy = 0.1566820E-01-0.255E-05
 d Force =-0.3419563E-01[-0.695E-01, 0.114E-02]  d Ewald  =-0.3418399E-01-0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2219


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.442522  see above
  kinetic energy EKIN   =         8.963172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.48 K)
  nose potential ES     =        -8.903605
  nose kinetic   EPS    =         0.041440
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341514 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5554
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        803.52        795.78

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.5099: real time    7.0306


--------------------------------------- Iteration   2101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1189
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time    1.5510: real time    1.5514
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7284: real time    1.7678

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1897709E-01  (-0.6956530E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0622679 magnetization 

  free energy =  -0.461461499398E+03  energy without entropy=  -0.461196084068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1203: real time    0.1943
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0726: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2857: real time    1.3599

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6060379E-05  (-0.6050042E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0622836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.6054

  free energy =  -0.461461505458E+03  energy without entropy=  -0.461196093670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4381: real time    0.4534
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8953: real time    0.8955
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.3616: real time    1.3776

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3304422E-07  (-0.1118124E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0622836 magnetization 

  free energy =  -0.461461505491E+03  energy without entropy=  -0.461196091160E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.10148  -630.33948  -625.45559     0.59754    -0.27357    -1.89980
  Hartree     5.61706     3.82244     5.24593     0.23343    -0.60603     0.32115
  E(xc)    -439.53801  -439.61163  -439.52111    -0.02504     0.06219    -0.00799
  Local      20.50591    25.20704    21.31362    -0.95138     2.47058    -0.81037
  n-local   377.41372   377.41372   377.41372     0.00000     0.00000     0.00000
  augment    17.15780    17.15780    17.15780     0.00000     0.00000     0.00000
  Kinetic   621.06572   623.10050   620.27223     0.54568    -1.15054    -0.02278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20923     8.83889     8.51511     0.40023     0.50263    -2.41979
  in kB       2.89169     2.77541     2.67374     0.12567     0.15782    -0.75981
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.65 kB
  Total+kin.     4.815       4.719       4.403       0.171       0.164      -0.699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46150549 eV

  energy  without entropy=     -461.19609116  energy(sigma->0) =     -461.32879833
 
 d Force = 0.1898053E-01[ 0.275E-02, 0.352E-01]  d Energy = 0.1898318E-01-0.265E-05
 d Force =-0.2650844E-01[-0.612E-01, 0.822E-02]  d Ewald  =-0.2649676E-01-0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2272


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.461505  see above
  kinetic energy EKIN   =         8.860924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.30 K)
  nose potential ES     =        -8.771570
  nose kinetic   EPS    =         0.031321
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340830 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5778
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        803.52        795.74

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
     LOOP+:  cpu time    6.3913: real time    6.8561


--------------------------------------- Iteration   2102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5572: real time    1.5575
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7334: real time    1.7727

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2295550E-01  (-0.9434068E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0622552 magnetization 

  free energy =  -0.461484460962E+03  energy without entropy=  -0.461219594367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1070: real time    0.1305
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0472: real time    1.0475
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2724

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5756538E-05  (-0.5745542E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0622682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5988
  0.5988

  free energy =  -0.461484466719E+03  energy without entropy=  -0.461219596246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1660
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    0.8963: real time    0.8965
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0185: real time    1.0924

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1944500E-07  (-0.1047485E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0622682 magnetization 

  free energy =  -0.461484466738E+03  energy without entropy=  -0.461219599663E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3333: real time    0.3336
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.04909  -630.46434  -625.36565     0.72052    -0.25921    -2.01402
  Hartree     5.64219     3.76583     5.31622     0.25012    -0.59653     0.27260
  E(xc)    -439.53624  -439.60860  -439.52240    -0.02633     0.06059    -0.00690
  Local      20.44373    25.41207    21.09483    -1.03891     2.40709    -0.65523
  n-local   377.41891   377.41891   377.41891     0.00000     0.00000     0.00000
  augment    17.15771    17.15771    17.15771     0.00000     0.00000     0.00000
  Kinetic   621.05102   623.02617   620.34719     0.55011    -1.12119    -0.01510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.21674     8.79627     8.53533     0.45550     0.49075    -2.41865
  in kB       2.89405     2.76202     2.68009     0.14303     0.15410    -0.75946
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.63 kB
  Total+kin.     4.800       4.672       4.402       0.186       0.165      -0.702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48446674 eV

  energy  without entropy=     -461.21959966  energy(sigma->0) =     -461.35203320
 
 d Force = 0.2294137E-01[ 0.696E-02, 0.389E-01]  d Energy = 0.2296125E-01-0.199E-04
 d Force =-0.1749076E-01[-0.517E-01, 0.167E-01]  d Ewald  =-0.1747906E-01-0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2249


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.484467  see above
  kinetic energy EKIN   =         8.781661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.84 K)
  nose potential ES     =        -8.659152
  nose kinetic   EPS    =         0.021652
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340306 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5789
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        803.52        796.09

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9942: real time    6.4696


--------------------------------------- Iteration   2103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4745: real time    1.4750
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6502: real time    1.6887

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.2742438E-01  (-0.8588446E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622272 magnetization 

  free energy =  -0.461511891099E+03  energy without entropy=  -0.461247500934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0721: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2623: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4771105E-05  (-0.4759493E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6248
  0.6248

  free energy =  -0.461511895870E+03  energy without entropy=  -0.461247507273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8365: real time    0.8367
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9628: real time    0.9794

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2518937E-07  (-0.9027643E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622379 magnetization 

  free energy =  -0.461511895895E+03  energy without entropy=  -0.461247506126E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.00827  -630.56857  -625.29482     0.84393    -0.24550    -2.11603
  Hartree     5.66466     3.71150     5.38094     0.26662    -0.58519     0.22171
  E(xc)    -439.53408  -439.60378  -439.52375    -0.02761     0.05896    -0.00557
  Local      20.39161    25.60648    20.89404    -1.12601     2.33969    -0.49162
  n-local   377.41904   377.41904   377.41904     0.00000     0.00000     0.00000
  augment    17.15747    17.15747    17.15747     0.00000     0.00000     0.00000
  Kinetic   621.03300   622.94053   620.42731     0.55408    -1.09427    -0.01151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.21194     8.75118     8.54872     0.51102     0.47370    -2.40301
  in kB       2.89254     2.74787     2.68429     0.16046     0.14874    -0.75454
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.61 kB
  Total+kin.     4.785       4.632       4.404       0.202       0.165      -0.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51189589 eV

  energy  without entropy=     -461.24750613  energy(sigma->0) =     -461.37970101
 
 d Force = 0.2743747E-01[ 0.117E-01, 0.432E-01]  d Energy = 0.2742916E-01 0.832E-05
 d Force =-0.7427256E-02[-0.413E-01, 0.264E-01]  d Ewald  =-0.7415405E-02-0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2158


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.511896  see above
  kinetic energy EKIN   =         8.727087
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.15 K)
  nose potential ES     =        -8.568309
  nose kinetic   EPS    =         0.013209
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339909 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5967
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        803.67        795.74

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8615: real time    6.2678


--------------------------------------- Iteration   2104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0273: real time    0.0276
     EDDAV:  cpu time    1.5682: real time    1.5686
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7451: real time    1.7848

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3229352E-01  (-0.8294396E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621829 magnetization 

  free energy =  -0.461544189393E+03  energy without entropy=  -0.461280195287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0586: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8566272E-05  (-0.8551602E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788

  free energy =  -0.461544197959E+03  energy without entropy=  -0.461280201372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1105
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9494: real time    0.9496
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0764: real time    1.0894

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5617721E-07  (-0.1519408E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621877 magnetization 

  free energy =  -0.461544198015E+03  energy without entropy=  -0.461280203659E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3338: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.97957  -630.65148  -625.24400     0.96670    -0.23283    -2.20524
  Hartree     5.68379     3.66312     5.43738     0.28271    -0.57202     0.16888
  E(xc)    -439.53160  -439.59724  -439.52529    -0.02885     0.05734    -0.00405
  Local      20.35060    25.78578    20.71531    -1.21166     2.26865    -0.32101
  n-local   377.41108   377.41108   377.41108     0.00000     0.00000     0.00000
  augment    17.15704    17.15704    17.15704     0.00000     0.00000     0.00000
  Kinetic   621.01139   622.84350   620.51225     0.55713    -1.07002    -0.01205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19123     8.70031     8.55228     0.56604     0.45112    -2.37348
  in kB       2.88604     2.73189     2.68541     0.17774     0.14165    -0.74527
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.59 kB
  Total+kin.     4.769       4.597       4.407       0.217       0.164      -0.697


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54419802 eV

  energy  without entropy=     -461.28020366  energy(sigma->0) =     -461.41220084
 
 d Force = 0.3231348E-01[ 0.167E-01, 0.480E-01]  d Energy = 0.3230212E-01 0.114E-04
 d Force = 0.3378281E-02[-0.302E-01, 0.370E-01]  d Ewald  = 0.3390284E-02-0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.544198  see above
  kinetic energy EKIN   =         8.698311
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.25 K)
  nose potential ES     =        -8.500388
  nose kinetic   EPS    =         0.006598
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339676 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6000
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        804.88        795.23

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0552: real time    6.4672


--------------------------------------- Iteration   2105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1257
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5679: real time    1.5681
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7445: real time    1.7889

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3739592E-01  (-0.7893572E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621140 magnetization 

  free energy =  -0.461581593884E+03  energy without entropy=  -0.461317902817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1203
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2834

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7410820E-05  (-0.7409965E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  0.6311

  free energy =  -0.461581601294E+03  energy without entropy=  -0.461317911835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8937: real time    0.8939
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0226: real time    1.0448

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5350421E-07  (-0.1179962E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0621165 magnetization 

  free energy =  -0.461581601348E+03  energy without entropy=  -0.461317910115E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.96335  -630.71257  -625.21374     1.08778    -0.22164    -2.28117
  Hartree     5.70023     3.61708     5.48789     0.29824    -0.55713     0.11440
  E(xc)    -439.52901  -439.58929  -439.52656    -0.03005     0.05573    -0.00246
  Local      20.31999    25.95320    20.55724    -1.29511     2.19420    -0.14506
  n-local   377.41256   377.41256   377.41256     0.00000     0.00000     0.00000
  augment    17.15645    17.15645    17.15645     0.00000     0.00000     0.00000
  Kinetic   620.98703   622.73476   620.60092     0.55935    -1.04818    -0.01627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.17241     8.66070     8.56326     0.62022     0.42298    -2.33056
  in kB       2.88013     2.71946     2.68886     0.19475     0.13282    -0.73180
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.58 kB
  Total+kin.     4.758       4.573       4.418       0.233       0.162      -0.690


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58160135 eV

  energy  without entropy=     -461.31791012  energy(sigma->0) =     -461.44975573
 
 d Force = 0.3741189E-01[ 0.218E-01, 0.530E-01]  d Energy = 0.3740333E-01 0.855E-05
 d Force = 0.1459764E-01[-0.189E-01, 0.481E-01]  d Ewald  = 0.1460991E-01-0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2179


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.581601  see above
  kinetic energy EKIN   =         8.695874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.18 K)
  nose potential ES     =        -8.456098
  nose kinetic   EPS    =         0.002206
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339619 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6134
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        805.39        795.47

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0140: real time    6.4715


--------------------------------------- Iteration   2106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1232
    SETDIJ:  cpu time    0.0308: real time    0.0312
     EDDAV:  cpu time    1.5452: real time    1.5457
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7252: real time    1.7690

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.4263349E-01  (-0.7614186E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620222 magnetization 

  free energy =  -0.461624234786E+03  energy without entropy=  -0.461360755288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0809: real time    1.0812
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2975

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5791247E-05  (-0.5763742E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074

  free energy =  -0.461624240577E+03  energy without entropy=  -0.461360757985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1069
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8817: real time    0.8822
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0064: real time    1.0177

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2296474E-07  (-0.1132987E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0620178 magnetization 

  free energy =  -0.461624240600E+03  energy without entropy=  -0.461360760309E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.95979  -630.75150  -625.20429     1.20618    -0.21236    -2.34340
  Hartree     5.71319     3.57786     5.52926     0.31290    -0.54054     0.05866
  E(xc)    -439.52648  -439.58033  -439.52680    -0.03115     0.05420    -0.00081
  Local      20.30061    26.10345    20.42385    -1.37522     2.11668     0.03472
  n-local   377.40996   377.40996   377.40996     0.00000     0.00000     0.00000
  augment    17.15564    17.15564    17.15564     0.00000     0.00000     0.00000
  Kinetic   620.95983   622.61449   620.69302     0.56011    -1.02889    -0.02410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14147     8.61808     8.56916     0.67282     0.38909    -2.27493
  in kB       2.87042     2.70607     2.69071     0.21126     0.12217    -0.71433
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.58 kB
  Total+kin.     4.747       4.556       4.432       0.249       0.158      -0.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62424060 eV

  energy  without entropy=     -461.36076031  energy(sigma->0) =     -461.49250045
 
 d Force = 0.4261838E-01[ 0.271E-01, 0.582E-01]  d Energy = 0.4263925E-01-0.209E-04
 d Force = 0.2590727E-01[-0.755E-02, 0.594E-01]  d Ewald  = 0.2592004E-01-0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2324


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.624241  see above
  kinetic energy EKIN   =         8.719802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.92 K)
  nose potential ES     =        -8.435501
  nose kinetic   EPS    =         0.000172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339767 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6034
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        805.43        795.23

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9825: real time    6.4488


--------------------------------------- Iteration   2107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5541: real time    1.5544
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7301: real time    1.7691

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4776655E-01  (-0.7303114E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0618998 magnetization 

  free energy =  -0.461672007124E+03  energy without entropy=  -0.461408645842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1200
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0693: real time    1.0695
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2837

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6938295E-05  (-0.6923765E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0618923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6371
  0.6371

  free energy =  -0.461672014063E+03  energy without entropy=  -0.461408653486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1104
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9623: real time    0.9624
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0884: real time    1.1021

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6263235E-07  (-0.1263542E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0618923 magnetization 

  free energy =  -0.461672014125E+03  energy without entropy=  -0.461408652718E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0658
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.96885  -630.76814  -625.21555     1.32096    -0.20541    -2.39159
  Hartree     5.72347     3.54182     5.56401     0.32650    -0.52231     0.00199
  E(xc)    -439.52411  -439.57070  -439.52533    -0.03214     0.05277     0.00085
  Local      20.29128    26.23982    20.31316    -1.45123     2.03631     0.21669
  n-local   377.39478   377.39478   377.39478     0.00000     0.00000     0.00000
  augment    17.15461    17.15461    17.15461     0.00000     0.00000     0.00000
  Kinetic   620.93073   622.48294   620.78751     0.55946    -1.01181    -0.03489
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.09042     8.56363     8.56170     0.72355     0.34956    -2.20696
  in kB       2.85439     2.68898     2.68837     0.22720     0.10976    -0.69298
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.57 kB
  Total+kin.     4.733       4.542       4.447       0.264       0.153      -0.666


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67201413 eV

  energy  without entropy=     -461.40865272  energy(sigma->0) =     -461.54033342
 
 d Force = 0.4778636E-01[ 0.322E-01, 0.633E-01]  d Energy = 0.4777352E-01 0.128E-04
 d Force = 0.3695558E-01[ 0.337E-02, 0.705E-01]  d Ewald  = 0.3696861E-01-0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2278


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.672014  see above
  kinetic energy EKIN   =         8.769586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.47 K)
  nose potential ES     =        -8.438005
  nose kinetic   EPS    =         0.000379
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340054 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5991
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        805.51        795.04

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0759: real time    6.5158


--------------------------------------- Iteration   2108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5666: real time    1.5668
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time    1.7425: real time    1.7945

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5265032E-01  (-0.6902375E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0617497 magnetization 

  free energy =  -0.461724664387E+03  energy without entropy=  -0.461461337124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1483: real time    0.1956
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0818: real time    1.0820
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0056: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.3240: real time    1.3741

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7898723E-05  (-0.7888880E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0617406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054

  free energy =  -0.461724672285E+03  energy without entropy=  -0.461461344261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9268: real time    0.9271
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0553: real time    1.0702

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7326753E-07  (-0.1338695E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0617406 magnetization 

  free energy =  -0.461724672359E+03  energy without entropy=  -0.461461345383E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -624.99035  -630.76252  -625.24710     1.43123    -0.20124    -2.42550
  Hartree     5.73050     3.51288     5.58957     0.33894    -0.50244    -0.05521
  E(xc)    -439.52178  -439.56048  -439.52200    -0.03297     0.05149     0.00254
  Local      20.29220    26.35759    20.22817    -1.52233     1.95345     0.39923
  n-local   377.36676   377.36676   377.36676     0.00000     0.00000     0.00000
  augment    17.15337    17.15337    17.15337     0.00000     0.00000     0.00000
  Kinetic   620.89995   622.34088   620.88411     0.55675    -0.99699    -0.04843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01917     8.49700     8.54139     0.77162     0.30427    -2.12737
  in kB       2.83201     2.66805     2.68199     0.24229     0.09554    -0.66799
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.57 kB
  Total+kin.     4.717       4.531       4.463       0.279       0.146      -0.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72467236 eV

  energy  without entropy=     -461.46134538  energy(sigma->0) =     -461.59300887
 
 d Force = 0.5264782E-01[ 0.369E-01, 0.684E-01]  d Energy = 0.5265823E-01-0.104E-04
 d Force = 0.4740050E-01[ 0.135E-01, 0.813E-01]  d Ewald  = 0.4741372E-01-0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2447


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.724672  see above
  kinetic energy EKIN   =         8.844044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.78 K)
  nose potential ES     =        -8.462381
  nose kinetic   EPS    =         0.002480
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340529 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3812: real time    0.6491
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        805.55        795.78

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.1191: real time    6.6562


--------------------------------------- Iteration   2109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1215
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5503: real time    1.5507
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7269: real time    1.7684

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.5701842E-01  (-0.6607033E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615834 magnetization 

  free energy =  -0.461781690702E+03  energy without entropy=  -0.461518320452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0693: real time    1.0695
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2863

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6834978E-05  (-0.6804152E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.461781697537E+03  energy without entropy=  -0.461518327606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9006: real time    0.9010
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0142: real time    1.0467

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4401363E-07  (-0.1296344E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615752 magnetization 

  free energy =  -0.461781697581E+03  energy without entropy=  -0.461518326850E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.02389  -630.73482  -625.29818     1.53613    -0.20027    -2.44495
  Hartree     5.73532     3.48737     5.60860     0.35004    -0.48110    -0.11260
  E(xc)    -439.51915  -439.54937  -439.51728    -0.03363     0.05030     0.00422
  Local      20.30152    26.45987    20.16654    -1.58781     1.86848     0.58064
  n-local   377.34421   377.34421   377.34421     0.00000     0.00000     0.00000
  augment    17.15203    17.15203    17.15203     0.00000     0.00000     0.00000
  Kinetic   620.86897   622.18933   620.98155     0.55212    -0.98408    -0.06400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94751     8.43713     8.52596     0.81685     0.25332    -2.03669
  in kB       2.80951     2.64925     2.67715     0.25649     0.07954    -0.63952
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.57 kB
  Total+kin.     4.705       4.530       4.485       0.294       0.138      -0.631


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78169758 eV

  energy  without entropy=     -461.51832685  energy(sigma->0) =     -461.65001222
 
 d Force = 0.5696875E-01[ 0.410E-01, 0.729E-01]  d Energy = 0.5702522E-01-0.565E-04
 d Force = 0.5691300E-01[ 0.227E-01, 0.911E-01]  d Ewald  = 0.5692680E-01-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2481


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.781698  see above
  kinetic energy EKIN   =         8.941346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.80 K)
  nose potential ES     =        -8.506791
  nose kinetic   EPS    =         0.005940
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341202 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.6417
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        805.04        794.80

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9912: real time    6.5161


--------------------------------------- Iteration   2110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5611: real time    1.5642
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7367: real time    1.7762

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6071343E-01  (-0.6936675E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614187 magnetization 

  free energy =  -0.461842410972E+03  energy without entropy=  -0.461578930578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0696: real time    1.0698
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9270058E-05  (-0.9246391E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966

  free energy =  -0.461842420242E+03  energy without entropy=  -0.461578939034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1569: real time    0.1768
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9408: real time    0.9410
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1259: real time    1.1463

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9527321E-07  (-0.1641980E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614079 magnetization 

  free energy =  -0.461842420337E+03  energy without entropy=  -0.461578939748E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.06894  -630.68542  -625.36769     1.63485    -0.20290    -2.44986
  Hartree     5.73751     3.46990     5.61813     0.35960    -0.45842    -0.16979
  E(xc)    -439.51567  -439.53692  -439.51210    -0.03413     0.04914     0.00585
  Local      20.31883    26.54117    20.13150    -1.64672     1.78204     0.75939
  n-local   377.31267   377.31267   377.31267     0.00000     0.00000     0.00000
  augment    17.15067    17.15067    17.15067     0.00000     0.00000     0.00000
  Kinetic   620.83852   622.02990   621.07911     0.54486    -0.97316    -0.08131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.86211     8.37048     8.50080     0.85846     0.19669    -1.93572
  in kB       2.78270     2.62833     2.66925     0.26955     0.06176    -0.60781
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.58 kB
  Total+kin.     4.692       4.533       4.508       0.308       0.129      -0.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.84242034 eV

  energy  without entropy=     -461.57893975  energy(sigma->0) =     -461.71068004
 
 d Force = 0.6070965E-01[ 0.446E-01, 0.768E-01]  d Energy = 0.6072276E-01-0.131E-04
 d Force = 0.6516358E-01[ 0.304E-01, 0.999E-01]  d Ewald  = 0.6517734E-01-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2321


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.842420  see above
  kinetic energy EKIN   =         9.059183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.46 K)
  nose potential ES     =        -8.568833
  nose kinetic   EPS    =         0.010101
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341969 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6071
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        804.77        794.61

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1215: real time    6.5679


--------------------------------------- Iteration   2111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1166
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5432: real time    1.5439
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7193: real time    1.7558

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.6378969E-01  (-0.7044674E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612538 magnetization 

  free energy =  -0.461906209927E+03  energy without entropy=  -0.461642562845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1185
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0681: real time    1.0683
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6701039E-05  (-0.6691930E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.461906216628E+03  energy without entropy=  -0.461642569142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9490: real time    0.9492
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0762: real time    1.0921

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6657820E-07  (-0.1203296E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612283 magnetization 

  free energy =  -0.461906216695E+03  energy without entropy=  -0.461642569605E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2292
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.12481  -630.61490  -625.45421     1.72664    -0.20953    -2.44025
  Hartree     5.73811     3.45629     5.62151     0.36738    -0.43455    -0.22653
  E(xc)    -439.51080  -439.52267  -439.50737    -0.03454     0.04799     0.00740
  Local      20.34195    26.60519    20.11961    -1.69836     1.69461     0.93393
  n-local   377.28454   377.28454   377.28454     0.00000     0.00000     0.00000
  augment    17.14922    17.14922    17.14922     0.00000     0.00000     0.00000
  Kinetic   620.80989   621.86385   621.17522     0.53528    -0.96393    -0.09953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77660     8.31001     8.47703     0.89640     0.13459    -1.82497
  in kB       2.75585     2.60934     2.66178     0.28147     0.04226    -0.57304
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.59 kB
  Total+kin.     4.681       4.544       4.534       0.321       0.118      -0.585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90621669 eV

  energy  without entropy=     -461.64256961  energy(sigma->0) =     -461.77439315
 
 d Force = 0.6377040E-01[ 0.474E-01, 0.802E-01]  d Energy = 0.6379636E-01-0.260E-04
 d Force = 0.7185581E-01[ 0.365E-01, 0.107E+00]  d Ewald  = 0.7186971E-01-0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2269


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.906217  see above
  kinetic energy EKIN   =         9.194690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.67 K)
  nose potential ES     =        -8.645598
  nose kinetic   EPS    =         0.014260
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342865 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6432
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        804.49        794.38

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0507: real time    6.5275


--------------------------------------- Iteration   2112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0277
     EDDAV:  cpu time    1.5151: real time    1.5153
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6908: real time    1.7280

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6598818E-01  (-0.6734128E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610585 magnetization 

  free energy =  -0.461972204811E+03  energy without entropy=  -0.461708345249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0698: real time    1.0702
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6042124E-05  (-0.5998763E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5713
  0.5713

  free energy =  -0.461972210853E+03  energy without entropy=  -0.461708351882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1171
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    0.8945: real time    0.8947
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0127: real time    1.0419

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3894729E-07  (-0.1231939E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610321 magnetization 

  free energy =  -0.461972210892E+03  energy without entropy=  -0.461708351776E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2271
    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    32.08851    32.08851    32.08851
  Ewald    -625.19064  -630.52402  -625.55598     1.81081    -0.22047    -2.41623
  Hartree     5.73677     3.45101     5.61595     0.37341    -0.40955    -0.28242
  E(xc)    -439.50416  -439.50640  -439.50349    -0.03490     0.04690     0.00889
  Local      20.37015    26.64667    20.13335    -1.74215     1.60681     1.10281
  n-local   377.25305   377.25305   377.25305     0.00000     0.00000     0.00000
  augment    17.14764    17.14764    17.14764     0.00000     0.00000     0.00000
  Kinetic   620.78380   621.69308   621.26921     0.52265    -0.95640    -0.11835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68511     8.24953     8.44823     0.92982     0.06729    -1.70530
  in kB       2.72712     2.59035     2.65274     0.29196     0.02113    -0.53546
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.60 kB
  Total+kin.     4.671       4.560       4.562       0.333       0.106      -0.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.97221089 eV

  energy  without entropy=     -461.70835178  energy(sigma->0) =     -461.84028133
 
 d Force = 0.6598232E-01[ 0.493E-01, 0.827E-01]  d Energy = 0.6599420E-01-0.119E-04
 d Force = 0.7671218E-01[ 0.407E-01, 0.113E+00]  d Ewald  = 0.7672653E-01-0.143E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.972211  see above
  kinetic energy EKIN   =         9.344360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.32 K)
  nose potential ES     =        -8.733742
  nose kinetic   EPS    =         0.017751
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343842 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5969
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        804.10        794.14

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9819: real time    6.3925


--------------------------------------- Iteration   2113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5835: real time    1.5837
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7590: real time    1.7975

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6711898E-01  (-0.7742875E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608506 magnetization 

  free energy =  -0.462039329835E+03  energy without entropy=  -0.461775223175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1237
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0690: real time    1.0692
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2884

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1303955E-04  (-0.1302083E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  0.6891

  free energy =  -0.462039342875E+03  energy without entropy=  -0.461775234732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1103
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9942: real time    0.9945
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1165: real time    1.1350

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1556041E-06  (-0.2151251E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608265 magnetization 

  free energy =  -0.462039343030E+03  energy without entropy=  -0.461775236032E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.26546  -630.41374  -625.67094     1.88670    -0.23604    -2.37806
  Hartree     5.73477     3.45056     5.60461     0.37752    -0.38375    -0.33713
  E(xc)    -439.49575  -439.48839  -439.50028    -0.03521     0.04592     0.01035
  Local      20.40092    26.66879    20.16876    -1.77753     1.51948     1.26455
  n-local   377.21648   377.21648   377.21648     0.00000     0.00000     0.00000
  augment    17.14597    17.14597    17.14597     0.00000     0.00000     0.00000
  Kinetic   620.76150   621.51979   621.35978     0.50727    -0.95028    -0.13706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58693     8.18797     8.41289     0.95875    -0.00466    -1.57737
  in kB       2.69629     2.57102     2.64164     0.30105    -0.00146    -0.49529
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.61 kB
  Total+kin.     4.660       4.580       4.589       0.344       0.092      -0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.03934303 eV

  energy  without entropy=     -461.77523603  energy(sigma->0) =     -461.90728953
 
 d Force = 0.6713281E-01[ 0.500E-01, 0.842E-01]  d Energy = 0.6713214E-01 0.672E-06
 d Force = 0.7947915E-01[ 0.427E-01, 0.116E+00]  d Ewald  = 0.7949361E-01-0.145E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2236


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.039343  see above
  kinetic energy EKIN   =         9.504012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.28 K)
  nose potential ES     =        -8.829571
  nose kinetic   EPS    =         0.020029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344873 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5619
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        804.69        794.10

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1130: real time    6.5204


--------------------------------------- Iteration   2114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5627: real time    1.5633
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7384: real time    1.7765

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6708281E-01  (-0.7810253E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0606429 magnetization 

  free energy =  -0.462106425682E+03  energy without entropy=  -0.461842042090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0691: real time    1.0693
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    1.2766

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1022230E-04  (-0.1018472E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0606191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.6433

  free energy =  -0.462106435904E+03  energy without entropy=  -0.461842053332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0180: real time    1.0182
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1448: real time    1.1645

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8622828E-07  (-0.1600045E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0606191 magnetization 

  free energy =  -0.462106435990E+03  energy without entropy=  -0.461842052470E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.34818  -630.28521  -625.79673     1.95374    -0.25648    -2.32612
  Hartree     5.73174     3.45903     5.58461     0.37977    -0.35726    -0.39031
  E(xc)    -439.48600  -439.46935  -439.49728    -0.03540     0.04511     0.01178
  Local      20.43348    26.66698    20.22777    -1.80412     1.43339     1.41789
  n-local   377.18426   377.18426   377.18426     0.00000     0.00000     0.00000
  augment    17.14428    17.14428    17.14428     0.00000     0.00000     0.00000
  Kinetic   620.74367   621.34625   621.44647     0.48863    -0.94565    -0.15527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49176     8.13474     8.38188     0.98262    -0.08089    -1.44204
  in kB       2.66641     2.55430     2.63191     0.30854    -0.02540    -0.45280
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.63 kB
  Total+kin.     4.650       4.606       4.619       0.354       0.077      -0.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10643599 eV

  energy  without entropy=     -461.84205247  energy(sigma->0) =     -461.97424423
 
 d Force = 0.6706757E-01[ 0.496E-01, 0.846E-01]  d Energy = 0.6709296E-01-0.254E-04
 d Force = 0.7996607E-01[ 0.424E-01, 0.118E+00]  d Ewald  = 0.7998022E-01-0.142E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2255


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.106436  see above
  kinetic energy EKIN   =         9.668874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.41 K)
  nose potential ES     =        -8.929145
  nose kinetic   EPS    =         0.020741
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345966 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5636
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        804.38        794.38

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1183: real time    6.5190


--------------------------------------- Iteration   2115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5708: real time    1.5710
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7465: real time    1.7858

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.6573308E-01  (-0.7612297E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604502 magnetization 

  free energy =  -0.462172168985E+03  energy without entropy=  -0.461907488369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0555: real time    1.0558
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2441: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8120028E-05  (-0.8097117E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6934
  0.6934

  free energy =  -0.462172177105E+03  energy without entropy=  -0.461907494903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1109
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9207: real time    0.9210
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0436: real time    1.0619

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.9501991E-07  (-0.1447450E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604201 magnetization 

  free energy =  -0.462172177200E+03  energy without entropy=  -0.461907496331E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.43761  -630.13981  -625.93075     2.01143    -0.28197    -2.26093
  Hartree     5.72921     3.47234     5.56002     0.37995    -0.33047    -0.44174
  E(xc)    -439.47564  -439.45036  -439.49400    -0.03541     0.04445     0.01312
  Local      20.46498    26.64539    20.30487    -1.82150     1.34959     1.56172
  n-local   377.15145   377.15145   377.15145     0.00000     0.00000     0.00000
  augment    17.14264    17.14264    17.14264     0.00000     0.00000     0.00000
  Kinetic   620.73154   621.17478   621.52834     0.46718    -0.94241    -0.17231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39508     8.08495     8.35108     1.00166    -0.16082    -1.30014
  in kB       2.63605     2.53867     2.62224     0.31452    -0.05050    -0.40824
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.64 kB
  Total+kin.     4.639       4.635       4.650       0.363       0.061      -0.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.17217720 eV

  energy  without entropy=     -461.90749633  energy(sigma->0) =     -462.03983677
 
 d Force = 0.6575337E-01[ 0.478E-01, 0.837E-01]  d Energy = 0.6574121E-01 0.122E-04
 d Force = 0.7803505E-01[ 0.396E-01, 0.116E+00]  d Ewald  = 0.7804903E-01-0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2197


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.172177  see above
  kinetic energy EKIN   =         9.833775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.53 K)
  nose potential ES     =        -9.028396
  nose kinetic   EPS    =         0.019773
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347024 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5453
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        803.95        794.49

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0259: real time    6.3963


--------------------------------------- Iteration   2116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1224
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5920: real time    1.5923
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7677: real time    1.8096

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.6307147E-01  (-0.9253118E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0602603 magnetization 

  free energy =  -0.462235248575E+03  energy without entropy=  -0.461970254043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0704: real time    1.0705
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2577: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1576411E-04  (-0.1576399E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0602315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7254
  0.7254

  free energy =  -0.462235264339E+03  energy without entropy=  -0.461970274298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1146: real time    0.1599
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0303: real time    1.0305
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1732: real time    1.2175

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1883786E-06  (-0.2404567E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0602315 magnetization 

  free energy =  -0.462235264528E+03  energy without entropy=  -0.461970272581E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.53251  -629.97909  -626.07022     2.05934    -0.31263    -2.18318
  Hartree     5.72668     3.49511     5.52741     0.37812    -0.30351    -0.49108
  E(xc)    -439.46546  -439.43244  -439.49010    -0.03516     0.04392     0.01430
  Local      20.49475    26.59922    20.40203    -1.82937     1.26889     1.69508
  n-local   377.12226   377.12226   377.12226     0.00000     0.00000     0.00000
  augment    17.14108    17.14108    17.14108     0.00000     0.00000     0.00000
  Kinetic   620.72554   621.00774   621.60516     0.44248    -0.94066    -0.18793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.30084     8.04241     8.32614     1.01541    -0.24398    -1.15281
  in kB       2.60646     2.52531     2.61440     0.31884    -0.07661    -0.36198
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.66 kB
  Total+kin.     4.627       4.668       4.680       0.371       0.043      -0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.23526453 eV

  energy  without entropy=     -461.97027258  energy(sigma->0) =     -462.10276855
 
 d Force = 0.6308686E-01[ 0.447E-01, 0.815E-01]  d Energy = 0.6308733E-01-0.473E-06
 d Force = 0.7362343E-01[ 0.344E-01, 0.113E+00]  d Ewald  = 0.7363708E-01-0.136E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2301


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.235265  see above
  kinetic energy EKIN   =         9.993185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.48 K)
  nose potential ES     =        -9.123255
  nose kinetic   EPS    =         0.017271
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348064 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5523
    FEWALD:  cpu time    0.0232: real time    0.0243

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        803.75        794.45

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1869: real time    6.6055


--------------------------------------- Iteration   2117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1233
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5699: real time    1.5701
       DOS:  cpu time    0.0023: real time    0.0038
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7902

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5904759E-01  (-0.9123344E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0600896 magnetization 

  free energy =  -0.462294311933E+03  energy without entropy=  -0.462029001557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0808: real time    1.0810
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2699: real time    1.2892

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1309570E-04  (-0.1305423E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0600638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618

  free energy =  -0.462294325029E+03  energy without entropy=  -0.462029011722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9700: real time    0.9703
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0967: real time    1.1166

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1238509E-06  (-0.2210393E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0600638 magnetization 

  free energy =  -0.462294325153E+03  energy without entropy=  -0.462029014329E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.63157  -629.80480  -626.21220     2.09714    -0.34846    -2.09368
  Hartree     5.72584     3.52194     5.49215     0.37406    -0.27673    -0.53822
  E(xc)    -439.45610  -439.41635  -439.48550    -0.03468     0.04351     0.01522
  Local      20.51978    26.53423    20.51212    -1.82746     1.19231     1.81734
  n-local   377.08778   377.08778   377.08778     0.00000     0.00000     0.00000
  augment    17.13973    17.13973    17.13973     0.00000     0.00000     0.00000
  Kinetic   620.72660   620.84802   621.67596     0.41526    -0.94032    -0.20160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20057     7.99906     8.29854     1.02433    -0.32969    -1.00095
  in kB       2.57498     2.51170     2.60574     0.32164    -0.10352    -0.31430
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.67 kB
  Total+kin.     4.611       4.700       4.708       0.377       0.024      -0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.29432515 eV

  energy  without entropy=     -462.02901433  energy(sigma->0) =     -462.16166974
 
 d Force = 0.5906606E-01[ 0.403E-01, 0.778E-01]  d Energy = 0.5906062E-01 0.543E-05
 d Force = 0.6674230E-01[ 0.267E-01, 0.107E+00]  d Ewald  = 0.6675505E-01-0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.294325  see above
  kinetic energy EKIN   =        10.141461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.09 K)
  nose potential ES     =        -9.209790
  nose kinetic   EPS    =         0.013623
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349031 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5684
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        803.87        793.87

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.3315: real time    6.7194


--------------------------------------- Iteration   2118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5597: real time    1.5602
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7347: real time    1.7744

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5377791E-01  (-0.9107681E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0599494 magnetization 

  free energy =  -0.462348102943E+03  energy without entropy=  -0.462082467646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0793: real time    1.0795
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2680: real time    1.2861

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1143641E-04  (-0.1141151E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0599186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  0.7062

  free energy =  -0.462348114379E+03  energy without entropy=  -0.462082483192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1106
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9503: real time    0.9505
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0747: real time    1.0901

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1241106E-06  (-0.1857567E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0599186 magnetization 

  free energy =  -0.462348114503E+03  energy without entropy=  -0.462082481558E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.73350  -629.61887  -626.35370     2.12457    -0.38941    -1.99341
  Hartree     5.72582     3.55850     5.44968     0.36796    -0.25035    -0.58276
  E(xc)    -439.44800  -439.40257  -439.48040    -0.03396     0.04317     0.01586
  Local      20.53986    26.44482    20.63807    -1.81571     1.12077     1.92772
  n-local   377.06309   377.06309   377.06309     0.00000     0.00000     0.00000
  augment    17.13856    17.13856    17.13856     0.00000     0.00000     0.00000
  Kinetic   620.73469   620.69798   621.74052     0.38504    -0.94159    -0.21321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10903     7.97002     8.28433     1.02791    -0.41740    -0.84580
  in kB       2.54623     2.50258     2.60128     0.32276    -0.13106    -0.26558
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.69 kB
  Total+kin.     4.595       4.734       4.737       0.381       0.005      -0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.34811450 eV

  energy  without entropy=     -462.08248156  energy(sigma->0) =     -462.21529803
 
 d Force = 0.5378150E-01[ 0.346E-01, 0.729E-01]  d Energy = 0.5378935E-01-0.785E-05
 d Force = 0.5748245E-01[ 0.167E-01, 0.983E-01]  d Ewald  = 0.5749495E-01-0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2208


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.348115  see above
  kinetic energy EKIN   =        10.273138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.18 K)
  nose potential ES     =        -9.284343
  nose kinetic   EPS    =         0.009411
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349909 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5698
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.60 KBytes
  max/ min on nodes  :        804.34        792.50

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0735: real time    6.4560


--------------------------------------- Iteration   2119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5610: real time    1.5612
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7372: real time    1.7728

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4726936E-01  (-0.9461062E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0598311 magnetization 

  free energy =  -0.462395383742E+03  energy without entropy=  -0.462129435056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1845: real time    0.2037
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0716: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3495: real time    1.3725

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1005450E-04  (-0.1001538E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0598021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837

  free energy =  -0.462395393797E+03  energy without entropy=  -0.462129440542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9856: real time    0.9858
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1104: real time    1.1246

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9611131E-07  (-0.1870828E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0598021 magnetization 

  free energy =  -0.462395393893E+03  energy without entropy=  -0.462129444242E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83701  -629.42337  -626.49174     2.14150    -0.43533    -1.88351
  Hartree     5.72841     3.59931     5.40560     0.35979    -0.22484    -0.62454
  E(xc)    -439.44159  -439.39137  -439.47516    -0.03308     0.04289     0.01625
  Local      20.55203    26.33727    20.77219    -1.79417     1.05542     2.02583
  n-local   377.03969   377.03969   377.03969     0.00000     0.00000     0.00000
  augment    17.13765    17.13765    17.13765     0.00000     0.00000     0.00000
  Kinetic   620.75040   620.56053   621.79792     0.35257    -0.94443    -0.22239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01809     7.94822     8.27465     1.02662    -0.50629    -0.68836
  in kB       2.51768     2.49574     2.59824     0.32236    -0.15897    -0.21614
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.70 kB
  Total+kin.     4.574       4.768       4.763       0.384      -0.016      -0.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.39539389 eV

  energy  without entropy=     -462.12944424  energy(sigma->0) =     -462.26241907
 
 d Force = 0.4727424E-01[ 0.277E-01, 0.668E-01]  d Energy = 0.4727939E-01-0.515E-05
 d Force = 0.4603844E-01[ 0.458E-02, 0.875E-01]  d Ewald  = 0.4604973E-01-0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2256


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.395394  see above
  kinetic energy EKIN   =        10.383086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.60 K)
  nose potential ES     =        -9.343667
  nose kinetic   EPS    =         0.005326
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350648 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5586
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        803.32        793.09

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1838: real time    6.5683


--------------------------------------- Iteration   2120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5741: real time    1.5744
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7499: real time    1.7889

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3966186E-01  (-0.1035150E-03)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0597463 magnetization 

  free energy =  -0.462435055662E+03  energy without entropy=  -0.462168800246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1151
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0597: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2418: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8971067E-05  (-0.8944923E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0597218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  0.7180

  free energy =  -0.462435064633E+03  energy without entropy=  -0.462168811949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9578: real time    0.9582
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0699: real time    1.0999

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8976258E-07  (-0.1681017E-06)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0597218 magnetization 

  free energy =  -0.462435064723E+03  energy without entropy=  -0.462168810023E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.94088  -629.22048  -626.62344     2.14787    -0.48600    -1.76523
  Hartree     5.73277     3.64864     5.35643     0.34973    -0.20033    -0.66355
  E(xc)    -439.43715  -439.38301  -439.47026    -0.03202     0.04267     0.01650
  Local      20.55627    26.20788    20.91617    -1.76302     0.99703     2.11167
  n-local   377.03044   377.03044   377.03044     0.00000     0.00000     0.00000
  augment    17.13705    17.13705    17.13705     0.00000     0.00000     0.00000
  Kinetic   620.77357   620.43813   621.84793     0.31762    -0.94904    -0.22916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94057     7.94715     8.28282     1.02018    -0.59567    -0.52977
  in kB       2.49333     2.49540     2.60080     0.32034    -0.18704    -0.16635
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.71 kB
  Total+kin.     4.552       4.803       4.789       0.385      -0.038      -0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.43506472 eV

  energy  without entropy=     -462.16881002  energy(sigma->0) =     -462.30193737
 
 d Force = 0.3965913E-01[ 0.198E-01, 0.595E-01]  d Energy = 0.3967083E-01-0.117E-04
 d Force = 0.3266779E-01[-0.934E-02, 0.747E-01]  d Ewald  = 0.3267774E-01-0.995E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.435065  see above
  kinetic energy EKIN   =        10.466815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.20 K)
  nose potential ES     =        -9.385048
  nose kinetic   EPS    =         0.002069
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351229 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5618
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        803.32        793.12

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0442: real time    6.4456


--------------------------------------- Iteration   2121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1373
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    1.5550: real time    1.5553
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7305: real time    1.7882

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3111058E-01  (-0.1036991E-03)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0597040 magnetization 

  free energy =  -0.462466175213E+03  energy without entropy=  -0.462199639904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0589: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2668

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9268630E-05  (-0.9222857E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0596844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6845
  0.6845

  free energy =  -0.462466184481E+03  energy without entropy=  -0.462199644826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1251
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2005: real time    1.2278

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7655581E-07  (-0.1793272E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0596844 magnetization 

  free energy =  -0.462466184558E+03  energy without entropy=  -0.462199649109E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.04398  -629.01245  -626.74609     2.14376    -0.54111    -1.63996
  Hartree     5.74046     3.70209     5.30669     0.33784    -0.17731    -0.69950
  E(xc)    -439.43504  -439.37781  -439.46627    -0.03082     0.04259     0.01664
  Local      20.55007    26.06229    21.06353    -1.72252     0.94663     2.18508
  n-local   377.01930   377.01930   377.01930     0.00000     0.00000     0.00000
  augment    17.13679    17.13679    17.13679     0.00000     0.00000     0.00000
  Kinetic   620.80474   620.33315   621.88948     0.28069    -0.95536    -0.23326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86085     7.95187     8.29194     1.00895    -0.68456    -0.37099
  in kB       2.46830     2.49688     2.60366     0.31681    -0.21495    -0.11649
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.72 kB
  Total+kin.     4.523       4.834       4.809       0.385      -0.061      -0.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.46618456 eV

  energy  without entropy=     -462.19964911  energy(sigma->0) =     -462.33291683
 
 d Force = 0.3112002E-01[ 0.111E-01, 0.512E-01]  d Energy = 0.3111984E-01 0.188E-06
 d Force = 0.1771415E-01[-0.247E-01, 0.601E-01]  d Ewald  = 0.1772317E-01-0.902E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.466185  see above
  kinetic energy EKIN   =        10.520757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.87 K)
  nose potential ES     =        -9.406424
  nose kinetic   EPS    =         0.000241
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351610 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5490
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        803.20        794.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1689: real time    6.5695


--------------------------------------- Iteration   2122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5545: real time    1.5547
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7304: real time    1.7723

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2187234E-01  (-0.1018301E-03)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0597065 magnetization 

  free energy =  -0.462488056817E+03  energy without entropy=  -0.462221272418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0575: real time    1.0581
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9187009E-05  (-0.9157855E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0596875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966

  free energy =  -0.462488066004E+03  energy without entropy=  -0.462221286109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1061: real time    0.1242
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0825: real time    1.0828
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2170: real time    1.2361

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8363122E-07  (-0.1696495E-06)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0596875 magnetization 

  free energy =  -0.462488066088E+03  energy without entropy=  -0.462221283505E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.14529  -628.80153  -626.85728     2.12931    -0.60028    -1.50917
  Hartree     5.75039     3.76279     5.25341     0.32424    -0.15593    -0.73239
  E(xc)    -439.43548  -439.37598  -439.46380    -0.02945     0.04273     0.01673
  Local      20.53402    25.89838    21.21552    -1.67296     0.90483     2.24642
  n-local   377.02191   377.02191   377.02191     0.00000     0.00000     0.00000
  augment    17.13686    17.13686    17.13686     0.00000     0.00000     0.00000
  Kinetic   620.84347   620.24732   621.92218     0.24175    -0.96339    -0.23473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79438     7.97825     8.31731     0.99289    -0.77202    -0.21313
  in kB       2.44743     2.50517     2.61163     0.31177    -0.24242    -0.06692
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.73 kB
  Total+kin.     4.493       4.865       4.827       0.382      -0.084      -0.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.48806609 eV

  energy  without entropy=     -462.22128351  energy(sigma->0) =     -462.35467480
 
 d Force = 0.2185566E-01[ 0.163E-02, 0.421E-01]  d Energy = 0.2188153E-01-0.259E-04
 d Force = 0.1570957E-02[-0.411E-01, 0.443E-01]  d Ewald  = 0.1578445E-02-0.749E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.488066  see above
  kinetic energy EKIN   =        10.542469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.55 K)
  nose potential ES     =        -9.406463
  nose kinetic   EPS    =         0.000249
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351811 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5566
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        803.24        793.87

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1860: real time    6.5664


--------------------------------------- Iteration   2123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1292
    SETDIJ:  cpu time    0.0276: real time    0.0279
     EDDAV:  cpu time    1.5822: real time    1.5825
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7595: real time    1.8085

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1212675E-01  (-0.1035456E-03)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0597453 magnetization 

  free energy =  -0.462500192758E+03  energy without entropy=  -0.462233215120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1083
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0466: real time    1.0734
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2302: real time    1.2760

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1252602E-04  (-0.1249446E-04)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0597313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583

  free energy =  -0.462500205284E+03  energy without entropy=  -0.462233223403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.9764: real time    0.9767
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1015: real time    1.1175

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1251228E-06  (-0.2168909E-06)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0597313 magnetization 

  free energy =  -0.462500205409E+03  energy without entropy=  -0.462233226857E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3334: real time    0.3337
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.24390  -628.58999  -626.95492     2.10477    -0.66306    -1.37440
  Hartree     5.76373     3.82689     5.20095     0.30902    -0.13649    -0.76225
  E(xc)    -439.43867  -439.37757  -439.46334    -0.02792     0.04313     0.01673
  Local      20.50648    25.72158    21.36592    -1.61477     0.87230     2.29622
  n-local   377.02771   377.02771   377.02771     0.00000     0.00000     0.00000
  augment    17.13726    17.13726    17.13726     0.00000     0.00000     0.00000
  Kinetic   620.88979   620.18237   621.94530     0.20136    -0.97303    -0.23357
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.73091     8.01674     8.34739     0.97246    -0.85715    -0.05727
  in kB       2.42750     2.51725     2.62108     0.30535    -0.26914    -0.01798
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.73 kB
  Total+kin.     4.457       4.893       4.840       0.378      -0.107      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.50020541 eV

  energy  without entropy=     -462.23322686  energy(sigma->0) =     -462.36671613
 
 d Force = 0.1212278E-01[-0.815E-02, 0.324E-01]  d Energy = 0.1213932E-01-0.165E-04
 d Force =-0.1529591E-01[-0.581E-01, 0.275E-01]  d Ewald  =-0.1528954E-01-0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2382


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.500205  see above
  kinetic energy EKIN   =        10.530810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.19 K)
  nose potential ES     =        -9.384630
  nose kinetic   EPS    =         0.002236
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351789 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3779: real time    0.5743
    FEWALD:  cpu time    0.0238: real time    0.0245

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        803.63        794.10

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0824: real time    6.5415


--------------------------------------- Iteration   2124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6106: real time    1.6110
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7858: real time    1.8278

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2185415E-02  (-0.1085433E-03)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0598245 magnetization 

  free energy =  -0.462502390699E+03  energy without entropy=  -0.462235278930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0584: real time    1.0586
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2411: real time    1.2739

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1561371E-04  (-0.1560548E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0598102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.462502406313E+03  energy without entropy=  -0.462235299711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1200
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2003: real time    1.2209

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1572639E-06  (-0.2458912E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0598102 magnetization 

  free energy =  -0.462502406470E+03  energy without entropy=  -0.462235295762E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.33910  -628.37999  -627.03731     2.07049    -0.72895    -1.23725
  Hartree     5.77956     3.89709     5.14631     0.29227    -0.11922    -0.78927
  E(xc)    -439.44463  -439.38231  -439.46519    -0.02622     0.04376     0.01659
  Local      20.46825    25.53063    21.51618    -1.54841     0.84950     2.33531
  n-local   377.03815   377.03815   377.03815     0.00000     0.00000     0.00000
  augment    17.13792    17.13792    17.13792     0.00000     0.00000     0.00000
  Kinetic   620.94302   620.13907   621.95865     0.15966    -0.98423    -0.22987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.67168     8.06907     8.38323     0.94780    -0.93913     0.09552
  in kB       2.40891     2.53368     2.63233     0.29761    -0.29489     0.02999
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.73 kB
  Total+kin.     4.417       4.917       4.848       0.371      -0.131      -0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.50240647 eV

  energy  without entropy=     -462.23529576  energy(sigma->0) =     -462.36885112
 
 d Force = 0.2180186E-02[-0.181E-01, 0.224E-01]  d Energy = 0.2201061E-02-0.209E-04
 d Force =-0.3242853E-01[-0.752E-01, 0.103E-01]  d Ewald  =-0.3242320E-01-0.534E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.502406  see above
  kinetic energy EKIN   =        10.486012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.79 K)
  nose potential ES     =        -9.341212
  nose kinetic   EPS    =         0.006049
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351558 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5590
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        803.67        794.38

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.2031: real time    6.6312


--------------------------------------- Iteration   2125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1242
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5466: real time    1.5469
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7235: real time    1.7660

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7751883E-02  (-0.9091371E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0599222 magnetization 

  free energy =  -0.462494654429E+03  energy without entropy=  -0.462227496197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0473: real time    1.0475
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2422: real time    1.2612

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9247057E-05  (-0.9227558E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0599205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7279
  0.7279

  free energy =  -0.462494663676E+03  energy without entropy=  -0.462227502679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0360
     EDDAV:  cpu time    0.8904: real time    0.8906
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0024: real time    1.0476

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.9422683E-07  (-0.1730907E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0599205 magnetization 

  free energy =  -0.462494663771E+03  energy without entropy=  -0.462227506354E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.43028  -628.17356  -627.10321     2.02689    -0.79740    -1.09932
  Hartree     5.79881     3.96899     5.09401     0.27426    -0.10445    -0.81318
  E(xc)    -439.45320  -439.38960  -439.46926    -0.02438     0.04454     0.01625
  Local      20.41833    25.33185    21.66017    -1.47453     0.83693     2.36418
  n-local   377.05176   377.05176   377.05176     0.00000     0.00000     0.00000
  augment    17.13883    17.13883    17.13883     0.00000     0.00000     0.00000
  Kinetic   621.00313   620.11780   621.96189     0.11701    -0.99670    -0.22359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61588     8.13457     8.42269     0.91924    -1.01709     0.24435
  in kB       2.39138     2.55425     2.64472     0.28864    -0.31937     0.07673
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.72 kB
  Total+kin.     4.372       4.937       4.850       0.363      -0.155      -0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.49466377 eV

  energy  without entropy=     -462.22750635  energy(sigma->0) =     -462.36108506
 
 d Force =-0.7748537E-02[-0.279E-01, 0.124E-01]  d Energy =-0.7742699E-02-0.584E-05
 d Force =-0.4933658E-01[-0.919E-01,-0.681E-02]  d Ewald  =-0.4933288E-01-0.370E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2195


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.494664  see above
  kinetic energy EKIN   =        10.409615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.42 K)
  nose potential ES     =        -9.277315
  nose kinetic   EPS    =         0.011255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351109 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5550
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6397.19 KBytes
  max/ min on nodes  :        803.67        793.79

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.9588: real time    6.3697


--------------------------------------- Iteration   2126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1606
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5879: real time    1.5881
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7690: real time    1.8452

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1743623E-01  (-0.9555425E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0600602 magnetization 

  free energy =  -0.462477227451E+03  energy without entropy=  -0.462210122677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1168
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0589: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1105999E-04  (-0.1104182E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0600608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798

  free energy =  -0.462477238511E+03  energy without entropy=  -0.462210139282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0622: real time    1.0624
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1886: real time    1.2037

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1002754E-06  (-0.1982264E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0600608 magnetization 

  free energy =  -0.462477238612E+03  energy without entropy=  -0.462210136058E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.51705  -627.97262  -627.15183     1.97443    -0.86785    -0.96216
  Hartree     5.82001     4.04566     5.04053     0.25512    -0.09222    -0.83426
  E(xc)    -439.46400  -439.39874  -439.47527    -0.02240     0.04537     0.01570
  Local      20.35860    25.12383    21.80015    -1.39374     0.83460     2.38392
  n-local   377.07518   377.07518   377.07518     0.00000     0.00000     0.00000
  augment    17.13994    17.13994    17.13994     0.00000     0.00000     0.00000
  Kinetic   621.06904   620.11826   621.95551     0.07357    -1.01030    -0.21493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57024     8.22003     8.47272     0.88698    -1.09040     0.38828
  in kB       2.37705     2.58109     2.66043     0.27851    -0.34238     0.12192
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.71 kB
  Total+kin.     4.324       4.956       4.849       0.353      -0.178       0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.47723861 eV

  energy  without entropy=     -462.21013606  energy(sigma->0) =     -462.34368733
 
 d Force =-0.1741318E-01[-0.374E-01, 0.257E-02]  d Energy =-0.1742516E-01 0.120E-04
 d Force =-0.6555434E-01[-0.108E+00,-0.234E-01]  d Ewald  =-0.6555172E-01-0.262E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2135


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.477239  see above
  kinetic energy EKIN   =        10.304405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.15 K)
  nose potential ES     =        -9.194822
  nose kinetic   EPS    =         0.017201
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350455 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5733
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        804.38        793.67

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1975: real time    6.6193


--------------------------------------- Iteration   2127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5988: real time    1.5992
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7747: real time    1.8170

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2663953E-01  (-0.9276572E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0602179 magnetization 

  free energy =  -0.462450598982E+03  energy without entropy=  -0.462183672479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0801: real time    1.0804
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2702: real time    1.2883

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8104733E-05  (-0.8095760E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0602231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  0.7466

  free energy =  -0.462450607087E+03  energy without entropy=  -0.462183674513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1258
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9713: real time    0.9715
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0995: real time    1.1245

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4235517E-07  (-0.1480336E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0602231 magnetization 

  free energy =  -0.462450607129E+03  energy without entropy=  -0.462183679605E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.59917  -627.77885  -627.18284     1.91365    -0.93971    -0.82730
  Hartree     5.84432     4.12230     4.99048     0.23494    -0.08285    -0.85256
  E(xc)    -439.47647  -439.40925  -439.48276    -0.02029     0.04622     0.01496
  Local      20.28817    24.91369    21.93018    -1.30671     0.84266     2.39548
  n-local   377.10368   377.10368   377.10368     0.00000     0.00000     0.00000
  augment    17.14122    17.14122    17.14122     0.00000     0.00000     0.00000
  Kinetic   621.14042   620.13923   621.93998     0.02988    -1.02461    -0.20405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53068     8.32053     8.52844     0.85147    -1.15829     0.52654
  in kB       2.36463     2.61264     2.67793     0.26736    -0.36370     0.16533
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.70 kB
  Total+kin.     4.275       4.972       4.845       0.341      -0.201       0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.45060713 eV

  energy  without entropy=     -462.18367961  energy(sigma->0) =     -462.31714337
 
 d Force =-0.2665770E-01[-0.465E-01,-0.683E-02]  d Energy =-0.2663148E-01-0.262E-04
 d Force =-0.8064586E-01[-0.122E+00,-0.390E-01]  d Ewald  =-0.8064387E-01-0.199E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2182


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.450607  see above
  kinetic energy EKIN   =        10.174154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.11 K)
  nose potential ES     =        -9.096328
  nose kinetic   EPS    =         0.023104
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349677 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5573
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        804.02        793.87

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.1321: real time    6.5195


--------------------------------------- Iteration   2128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5036: real time    1.5039
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6797: real time    1.7180

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3532299E-01  (-0.9187434E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604036 magnetization 

  free energy =  -0.462415284101E+03  energy without entropy=  -0.462148658354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1117
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0699: real time    1.0701
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2757

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5858751E-05  (-0.5842097E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7345
  0.7345

  free energy =  -0.462415289960E+03  energy without entropy=  -0.462148667921E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1107
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8479: real time    0.8480
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9734: real time    0.9870

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2979186E-07  (-0.1054712E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604181 magnetization 

  free energy =  -0.462415289990E+03  energy without entropy=  -0.462148664748E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2943: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.67651  -627.59374  -627.19637     1.84511    -1.01243    -0.69616
  Hartree     5.86990     4.20215     4.93991     0.21399    -0.07635    -0.86832
  E(xc)    -439.48994  -439.42099  -439.49128    -0.01803     0.04712     0.01405
  Local      20.20972    24.69990    22.05348    -1.21430     0.86085     2.40004
  n-local   377.14374   377.14374   377.14374     0.00000     0.00000     0.00000
  augment    17.14272    17.14272    17.14272     0.00000     0.00000     0.00000
  Kinetic   621.21614   620.17960   621.91633    -0.01385    -1.03936    -0.19117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.50429     8.44189     8.59705     0.81292    -1.22017     0.65844
  in kB       2.35634     2.65075     2.69947     0.25526    -0.38313     0.20675
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.68 kB
  Total+kin.     4.226       4.988       4.840       0.327      -0.223       0.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.41528999 eV

  energy  without entropy=     -462.14866475  energy(sigma->0) =     -462.28197737
 
 d Force =-0.3533090E-01[-0.549E-01,-0.158E-01]  d Energy =-0.3531714E-01-0.138E-04
 d Force =-0.9424666E-01[-0.135E+00,-0.532E-01]  d Ewald  =-0.9424551E-01-0.115E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.415290  see above
  kinetic energy EKIN   =        10.023418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.42 K)
  nose potential ES     =        -8.985045
  nose kinetic   EPS    =         0.028164
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348752 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5768
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6395.59 KBytes
  max/ min on nodes  :        804.41        793.67

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    5.8870: real time    6.2803


--------------------------------------- Iteration   2129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5643: real time    1.5645
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7399: real time    1.7795

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4329702E-01  (-0.9917213E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606381 magnetization 

  free energy =  -0.462371992938E+03  energy without entropy=  -0.462105804210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0819: real time    1.0823
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9345237E-05  (-0.9333852E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.462372002283E+03  energy without entropy=  -0.462105813039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1172
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0056: real time    1.0058
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1328: real time    1.1519

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7956169E-07  (-0.1576757E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606521 magnetization 

  free energy =  -0.462372002363E+03  energy without entropy=  -0.462105815341E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2180: real time    0.2180
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.74911  -627.41853  -627.19295     1.76940    -1.08540    -0.57010
  Hartree     5.89762     4.28065     4.89328     0.19232    -0.07274    -0.88163
  E(xc)    -439.50385  -439.43416  -439.50054    -0.01565     0.04809     0.01306
  Local      20.12304    24.48929    22.16478    -1.11717     0.88871     2.39862
  n-local   377.18041   377.18041   377.18041     0.00000     0.00000     0.00000
  augment    17.14453    17.14453    17.14453     0.00000     0.00000     0.00000
  Kinetic   621.29579   620.23731   621.88557    -0.05713    -1.05406    -0.17650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47695     8.56801     8.66360     0.77176    -1.27540     0.78345
  in kB       2.34776     2.69035     2.72037     0.24233    -0.40048     0.24600
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.67 kB
  Total+kin.     4.175       5.000       4.830       0.312      -0.243       0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.37200236 eV

  energy  without entropy=     -462.10581534  energy(sigma->0) =     -462.23890885
 
 d Force =-0.4328240E-01[-0.626E-01,-0.240E-01]  d Energy =-0.4328763E-01 0.523E-05
 d Force =-0.1060376E+00[-0.146E+00,-0.657E-01]  d Ewald  =-0.1060375E+00-0.138E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2293


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.372002  see above
  kinetic energy EKIN   =         9.857312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.26 K)
  nose potential ES     =        -8.864692
  nose kinetic   EPS    =         0.031676
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347707 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5614
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        805.59        794.02

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.1197: real time    6.5309


--------------------------------------- Iteration   2130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.6119: real time    1.6121
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7873: real time    1.8269

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.5031391E-01  (-0.9964280E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609021 magnetization 

  free energy =  -0.462321688373E+03  energy without entropy=  -0.462056065802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1191
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0816: real time    1.0818
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2747: real time    1.2956

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8380117E-05  (-0.8376193E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6861
  0.6861

  free energy =  -0.462321696753E+03  energy without entropy=  -0.462056081660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0037: real time    1.0041
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1334: real time    1.1527

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4637241E-07  (-0.1510623E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609169 magnetization 

  free energy =  -0.462321696800E+03  energy without entropy=  -0.462056077257E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.81707  -627.25424  -627.17349     1.68711    -1.15809    -0.45032
  Hartree     5.92581     4.36048     4.84696     0.17008    -0.07199    -0.89288
  E(xc)    -439.51773  -439.44913  -439.51048    -0.01320     0.04917     0.01204
  Local      20.03086    24.28083    22.26736    -1.01608     0.92567     2.39254
  n-local   377.23098   377.23098   377.23098     0.00000     0.00000     0.00000
  augment    17.14661    17.14661    17.14661     0.00000     0.00000     0.00000
  Kinetic   621.37814   620.31030   621.84889    -0.09970    -1.06835    -0.16015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46610     8.71435     8.74536     0.72821    -1.32359     0.90122
  in kB       2.34435     2.73630     2.74604     0.22866    -0.41561     0.28298
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.66 kB
  Total+kin.     4.128       5.014       4.823       0.295      -0.262       0.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.32169680 eV

  energy  without entropy=     -462.05607726  energy(sigma->0) =     -462.18888703
 
 d Force =-0.5031653E-01[-0.692E-01,-0.314E-01]  d Energy =-0.5030556E-01-0.110E-04
 d Force =-0.1157864E+00[-0.155E+00,-0.762E-01]  d Ewald  =-0.1157866E+00 0.181E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2357


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.321697  see above
  kinetic energy EKIN   =         9.681325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.79 K)
  nose potential ES     =        -8.739367
  nose kinetic   EPS    =         0.033130
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346609 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.6084
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        805.66        794.88

    ORTHCH:  cpu time    0.1014: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.2037: real time    6.6600


--------------------------------------- Iteration   2131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1258
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5989: real time    1.5992
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7755: real time    1.8204

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.5628864E-01  (-0.9916917E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0611860 magnetization 

  free energy =  -0.462265408117E+03  energy without entropy=  -0.462000481897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2822

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7350265E-05  (-0.7321860E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0612035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6277
  0.6277

  free energy =  -0.462265415467E+03  energy without entropy=  -0.462000487395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1252
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9724: real time    0.9727
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1013: real time    1.1271

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4287767E-07  (-0.1404181E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0612035 magnetization 

  free energy =  -0.462265415510E+03  energy without entropy=  -0.462000490688E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.88064  -627.10161  -627.13922     1.59884    -1.22994    -0.33793
  Hartree     5.95497     4.43793     4.80448     0.14745    -0.07424    -0.90200
  E(xc)    -439.53127  -439.46620  -439.52110    -0.01076     0.05036     0.01103
  Local      19.93349    24.08024    22.35743    -0.91179     0.97129     2.38251
  n-local   377.28454   377.28454   377.28454     0.00000     0.00000     0.00000
  augment    17.14886    17.14886    17.14886     0.00000     0.00000     0.00000
  Kinetic   621.46257   620.39597   621.80728    -0.14125    -1.08168    -0.14232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46103     8.86822     8.83077     0.68249    -1.36421     1.01129
  in kB       2.34276     2.78462     2.77286     0.21430    -0.42836     0.31755
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.64 kB
  Total+kin.     4.083       5.027       4.816       0.277      -0.280       0.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.26541551 eV

  energy  without entropy=     -462.00049069  energy(sigma->0) =     -462.13295310
 
 d Force =-0.5629054E-01[-0.748E-01,-0.378E-01]  d Energy =-0.5628129E-01-0.925E-05
 d Force =-0.1233130E+00[-0.162E+00,-0.845E-01]  d Ewald  =-0.1233141E+00 0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2254


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.265416  see above
  kinetic energy EKIN   =         9.501062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.19 K)
  nose potential ES     =        -8.613412
  nose kinetic   EPS    =         0.032287
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345478 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5546
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        805.43        794.53

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1352: real time    6.5348


--------------------------------------- Iteration   2132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5388: real time    1.5393
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7145: real time    1.7566

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.6120234E-01  (-0.1009428E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0614857 magnetization 

  free energy =  -0.462204213125E+03  energy without entropy=  -0.461940087715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0582: real time    1.0585
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2701

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8580033E-05  (-0.8569480E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0615063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  0.7032

  free energy =  -0.462204221705E+03  energy without entropy=  -0.461940101407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1248
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0151: real time    1.0153
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1235: real time    1.1641

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.5468473E-07  (-0.1555378E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0615063 magnetization 

  free energy =  -0.462204221760E+03  energy without entropy=  -0.461940098397E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.94010  -626.96116  -627.09166     1.50515    -1.30045    -0.23388
  Hartree     5.98340     4.51504     4.76264     0.12448    -0.07927    -0.90933
  E(xc)    -439.54432  -439.48527  -439.53248    -0.00835     0.05163     0.01002
  Local      19.83397    23.88674    22.43837    -0.80500     1.02469     2.36969
  n-local   377.33748   377.33748   377.33748     0.00000     0.00000     0.00000
  augment    17.15124    17.15124    17.15124     0.00000     0.00000     0.00000
  Kinetic   621.54769   620.49186   621.76206    -0.18145    -1.09362    -0.12305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45788     9.02444     8.91616     0.63483    -1.39703     1.11345
  in kB       2.34177     2.83367     2.79967     0.19934    -0.43867     0.34962
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.63 kB
  Total+kin.     4.040       5.039       4.808       0.257      -0.295       0.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.20422176 eV

  energy  without entropy=     -461.94009840  energy(sigma->0) =     -462.07216008
 
 d Force =-0.6118034E-01[-0.793E-01,-0.431E-01]  d Energy =-0.6119375E-01 0.134E-04
 d Force =-0.1285414E+00[-0.166E+00,-0.906E-01]  d Ewald  =-0.1285426E+00 0.128E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2256


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.204222  see above
  kinetic energy EKIN   =         9.321950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.63 K)
  nose potential ES     =        -8.491274
  nose kinetic   EPS    =         0.029219
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344327 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3751: real time    0.5921
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        804.92        793.98

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0715: real time    6.5212


--------------------------------------- Iteration   2133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5905: real time    1.5909
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8083

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.6499341E-01  (-0.9776425E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618009 magnetization 

  free energy =  -0.462139228294E+03  energy without entropy=  -0.461875996962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0583: real time    1.0586
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2460: real time    1.2706

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1025541E-04  (-0.1029127E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7177
  0.7177

  free energy =  -0.462139238549E+03  energy without entropy=  -0.461876004264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1278
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9334: real time    0.9337
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0643: real time    1.0937

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.9870746E-07  (-0.1684705E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618163 magnetization 

  free energy =  -0.462139238648E+03  energy without entropy=  -0.461876008571E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0647
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3331: real time    0.3332
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2258: real time    0.2262
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.99578  -626.83319  -627.03251     1.40663    -1.36913    -0.13900
  Hartree     6.01169     4.58832     4.72493     0.10132    -0.08715    -0.91504
  E(xc)    -439.55688  -439.50578  -439.54456    -0.00600     0.05293     0.00899
  Local      19.73272    23.70517    22.50686    -0.69644     1.08529     2.35495
  n-local   377.39199   377.39199   377.39199     0.00000     0.00000     0.00000
  augment    17.15368    17.15368    17.15368     0.00000     0.00000     0.00000
  Kinetic   621.63273   620.59570   621.71411    -0.22003    -1.10374    -0.10241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45865     9.18441     9.00301     0.58549    -1.42181     1.20748
  in kB       2.34201     2.88390     2.82694     0.18384    -0.44645     0.37915
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.62 kB
  Total+kin.     4.000       5.052       4.802       0.236      -0.308       0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.13923865 eV

  energy  without entropy=     -461.87600857  energy(sigma->0) =     -462.00762361
 
 d Force =-0.6498243E-01[-0.828E-01,-0.472E-01]  d Energy =-0.6498311E-01 0.679E-06
 d Force =-0.1314504E+00[-0.169E+00,-0.943E-01]  d Ewald  =-0.1314515E+00 0.108E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2286


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.139239  see above
  kinetic energy EKIN   =         9.149085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.26 K)
  nose potential ES     =        -8.377375
  nose kinetic   EPS    =         0.024304
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343224 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3742: real time    0.5919
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        805.51        794.77

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0470: real time    6.5016


--------------------------------------- Iteration   2134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.6000: real time    1.6003
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7754: real time    1.8179

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.6773477E-01  (-0.9076653E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0621065 magnetization 

  free energy =  -0.462071503776E+03  energy without entropy=  -0.461809222628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1242
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0794: real time    1.0797
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0636
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2651: real time    1.3019

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7520890E-05  (-0.7498587E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0621268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.462071511297E+03  energy without entropy=  -0.461809238343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0373: real time    1.0375
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1617: real time    1.1813

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4390722E-07  (-0.1384346E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0621268 magnetization 

  free energy =  -0.462071511340E+03  energy without entropy=  -0.461809234369E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.04805  -626.71776  -626.96358     1.30382    -1.43555    -0.05401
  Hartree     6.03792     4.66074     4.68732     0.07810    -0.09772    -0.91938
  E(xc)    -439.56906  -439.52669  -439.55717    -0.00367     0.05421     0.00794
  Local      19.63302    23.53331    22.56747    -0.58684     1.15222     2.33917
  n-local   377.44938   377.44938   377.44938     0.00000     0.00000     0.00000
  augment    17.15613    17.15613    17.15613     0.00000     0.00000     0.00000
  Kinetic   621.71638   620.70498   621.66478    -0.25680    -1.11174    -0.08047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46423     9.34860     9.09284     0.53462    -1.43858     1.29325
  in kB       2.34376     2.93546     2.85515     0.16787    -0.45171     0.40608
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.61 kB
  Total+kin.     3.965       5.066       4.799       0.214      -0.319       0.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.07151134 eV

  energy  without entropy=     -461.80923437  energy(sigma->0) =     -461.94037285
 
 d Force =-0.6774460E-01[-0.851E-01,-0.504E-01]  d Energy =-0.6772731E-01-0.173E-04
 d Force =-0.1320892E+00[-0.168E+00,-0.957E-01]  d Ewald  =-0.1320902E+00 0.939E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2197


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.071511  see above
  kinetic energy EKIN   =         8.987091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.22 K)
  nose potential ES     =        -8.275979
  nose kinetic   EPS    =         0.018192
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342207 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.5925
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        805.90        794.88

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1784: real time    6.6430


--------------------------------------- Iteration   2135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5588: real time    1.5591
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    1.7372: real time    1.7787

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6950393E-01  (-0.8951347E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624208 magnetization 

  free energy =  -0.462002007362E+03  energy without entropy=  -0.461740715336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1153
    SETDIJ:  cpu time    0.0266: real time    0.0286
     EDDAV:  cpu time    1.0803: real time    1.0806
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2576: real time    1.2931

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8436919E-05  (-0.8435303E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7111
  0.7111

  free energy =  -0.462002015799E+03  energy without entropy=  -0.461740724465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9598: real time    0.9601
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0848: real time    1.1088

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7553217E-07  (-0.1519395E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624402 magnetization 

  free energy =  -0.462002015875E+03  energy without entropy=  -0.461740726874E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.09728  -626.61475  -626.88680     1.19726    -1.49929     0.02053
  Hartree     6.06307     4.72830     4.65338     0.05483    -0.11089    -0.92245
  E(xc)    -439.58107  -439.54681  -439.57001    -0.00137     0.05541     0.00690
  Local      19.53488    23.37600    22.61712    -0.47678     1.22469     2.32295
  n-local   377.50521   377.50521   377.50521     0.00000     0.00000     0.00000
  augment    17.15859    17.15859    17.15859     0.00000     0.00000     0.00000
  Kinetic   621.79806   620.81773   621.61489    -0.29150    -1.11714    -0.05720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46996     9.51277     9.18088     0.48244    -1.44722     1.37072
  in kB       2.34556     2.98700     2.88279     0.15149    -0.45443     0.43041
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.60 kB
  Total+kin.     3.933       5.082       4.798       0.190      -0.328       0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00201587 eV

  energy  without entropy=     -461.74072687  energy(sigma->0) =     -461.87137137
 
 d Force =-0.6950113E-01[-0.866E-01,-0.524E-01]  d Energy =-0.6949547E-01-0.566E-05
 d Force =-0.1305684E+00[-0.166E+00,-0.949E-01]  d Ewald  =-0.1305689E+00 0.506E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2194


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.002016  see above
  kinetic energy EKIN   =         8.840092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.66 K)
  nose potential ES     =        -8.191087
  nose kinetic   EPS    =         0.011738
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341273 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5863
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        806.17        795.51

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0887: real time    6.5112


--------------------------------------- Iteration   2136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5895: real time    1.5897
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7653: real time    1.8091

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.7033842E-01  (-0.8451896E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0627397 magnetization 

  free energy =  -0.461931677382E+03  energy without entropy=  -0.461671372243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1219
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0939: real time    1.0941
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2808: real time    1.3102

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1189000E-04  (-0.1186566E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0627521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5633
  0.5633

  free energy =  -0.461931689272E+03  energy without entropy=  -0.461671393037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0968: real time    1.0970
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2108: real time    1.2370

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1010139E-06  (-0.2121146E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0627521 magnetization 

  free energy =  -0.461931689373E+03  energy without entropy=  -0.461671388460E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.14382  -626.52387  -626.80412     1.08746    -1.55995     0.08415
  Hartree     6.08533     4.79352     4.61995     0.03163    -0.12645    -0.92452
  E(xc)    -439.59311  -439.56502  -439.58279     0.00089     0.05654     0.00588
  Local      19.44139    23.23099    22.65972    -0.36701     1.30170     2.30697
  n-local   377.55614   377.55614   377.55614     0.00000     0.00000     0.00000
  augment    17.16105    17.16105    17.16105     0.00000     0.00000     0.00000
  Kinetic   621.87653   620.93197   621.56554    -0.32402    -1.11971    -0.03256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47201     9.67329     9.26400     0.42895    -1.44787     1.43992
  in kB       2.34621     3.03741     2.90889     0.13469    -0.45463     0.45213
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.60 kB
  Total+kin.     3.905       5.099       4.799       0.166      -0.334       0.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.93168937 eV

  energy  without entropy=     -461.67138846  energy(sigma->0) =     -461.80153892
 
 d Force =-0.7032791E-01[-0.871E-01,-0.536E-01]  d Energy =-0.7032650E-01-0.141E-05
 d Force =-0.1270224E+00[-0.162E+00,-0.921E-01]  d Ewald  =-0.1270228E+00 0.414E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2217


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.931689  see above
  kinetic energy EKIN   =         8.711648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.67 K)
  nose potential ES     =        -8.126327
  nose kinetic   EPS    =         0.005912
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340456 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5870
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        806.68        796.17

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.2531: real time    6.6833


--------------------------------------- Iteration   2137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1293
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6120: real time    1.6126
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7874: real time    1.8365

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.7031071E-01  (-0.8152407E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0630446 magnetization 

  free energy =  -0.461861378561E+03  energy without entropy=  -0.461602035877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.1015: real time    1.1019
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2854: real time    1.3102

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1163758E-04  (-0.1164422E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0630558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110

  free energy =  -0.461861390199E+03  energy without entropy=  -0.461602047060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1070
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0366: real time    1.0368
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1608: real time    1.1726

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1097792E-06  (-0.1918698E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0630558 magnetization 

  free energy =  -0.461861390309E+03  energy without entropy=  -0.461602050125E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.18805  -626.44468  -626.71743     0.97494    -1.61718     0.13648
  Hartree     6.10500     4.85376     4.58941     0.00865    -0.14428    -0.92573
  E(xc)    -439.60528  -439.58058  -439.59529     0.00307     0.05756     0.00493
  Local      19.35320    23.10128    22.69355    -0.25821     1.38245     2.29178
  n-local   377.61059   377.61059   377.61059     0.00000     0.00000     0.00000
  augment    17.16346    17.16346    17.16346     0.00000     0.00000     0.00000
  Kinetic   621.95119   621.04607   621.51718    -0.35423    -1.11908    -0.00657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47861     9.83841     9.34997     0.37422    -1.44053     1.50089
  in kB       2.34828     3.08926     2.93589     0.11750    -0.45233     0.47128
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.60 kB
  Total+kin.     3.884       5.120       4.806       0.141      -0.338       0.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86139031 eV

  energy  without entropy=     -461.60205012  energy(sigma->0) =     -461.73172022
 
 d Force =-0.7029608E-01[-0.868E-01,-0.538E-01]  d Energy =-0.7029906E-01 0.298E-05
 d Force =-0.1216469E+00[-0.156E+00,-0.872E-01]  d Ewald  =-0.1216471E+00 0.117E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2314


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.861390  see above
  kinetic energy EKIN   =         8.604780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.35 K)
  nose potential ES     =        -8.084869
  nose kinetic   EPS    =         0.001701
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339778 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5696
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        806.37        795.39

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.2311: real time    6.6511


--------------------------------------- Iteration   2138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5476: real time    1.5478
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7234: real time    1.7636

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6952433E-01  (-0.7371341E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633372 magnetization 

  free energy =  -0.461791865868E+03  energy without entropy=  -0.461533424632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0692: real time    1.0694
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2737

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1006864E-04  (-0.1005045E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  0.5863

  free energy =  -0.461791875937E+03  energy without entropy=  -0.461533441721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    0.9222: real time    0.9225
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0482: real time    1.0637

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7813787E-07  (-0.1808578E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633479 magnetization 

  free energy =  -0.461791876015E+03  energy without entropy=  -0.461533438102E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0607
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.23029  -626.37660  -626.62861     0.86019    -1.67063     0.17727
  Hartree     6.12106     4.91113     4.55904    -0.01404    -0.16441    -0.92615
  E(xc)    -439.61761  -439.59316  -439.60744     0.00515     0.05849     0.00405
  Local      19.27232    22.98474    22.72212    -0.15102     1.46631     2.27777
  n-local   377.65435   377.65435   377.65435     0.00000     0.00000     0.00000
  augment    17.16580    17.16580    17.16580     0.00000     0.00000     0.00000
  Kinetic   622.02135   621.15836   621.47079    -0.38205    -1.11517     0.02069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47550     9.99312     9.42456     0.31824    -1.42542     1.55363
  in kB       2.34730     3.13784     2.95931     0.09993    -0.44758     0.48784
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.61 kB
  Total+kin.     3.865       5.143       4.813       0.114      -0.339       0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79187602 eV

  energy  without entropy=     -461.53343810  energy(sigma->0) =     -461.66265706
 
 d Force =-0.6952243E-01[-0.858E-01,-0.532E-01]  d Energy =-0.6951429E-01-0.814E-05
 d Force =-0.1146603E+00[-0.149E+00,-0.807E-01]  d Ewald  =-0.1146601E+00-0.235E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.791876  see above
  kinetic energy EKIN   =         8.521950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.77 K)
  nose potential ES     =        -8.069352
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339273 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5742
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        806.45        795.35

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    6.0085: real time    6.4115


--------------------------------------- Iteration   2139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5609: real time    1.5613
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7363: real time    1.7755

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6811107E-01  (-0.7642610E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636238 magnetization 

  free energy =  -0.461723764869E+03  energy without entropy=  -0.461466141790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0705: real time    1.0708
       DOS:  cpu time    0.0024: real time    0.0043
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1122393E-04  (-0.1122555E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  0.6983

  free energy =  -0.461723776093E+03  energy without entropy=  -0.461466151460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1088
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9221: real time    0.9223
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0460: real time    1.0601

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.9118639E-07  (-0.1821856E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636270 magnetization 

  free energy =  -0.461723776184E+03  energy without entropy=  -0.461466154398E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3357: real time    0.3361
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.27084  -626.31893  -626.53943     0.74375    -1.71998     0.20634
  Hartree     6.13385     4.96303     4.53105    -0.03646    -0.18660    -0.92598
  E(xc)    -439.63001  -439.60290  -439.61933     0.00711     0.05927     0.00320
  Local      19.19917    22.88400    22.74405    -0.04591     1.55229     2.26547
  n-local   377.69746   377.69746   377.69746     0.00000     0.00000     0.00000
  augment    17.16805    17.16805    17.16805     0.00000     0.00000     0.00000
  Kinetic   622.08644   621.26746   621.42680    -0.40723    -1.10769     0.04915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47263    10.14668     9.49716     0.26126    -1.40271     1.59819
  in kB       2.34640     3.18605     2.98210     0.08203    -0.44045     0.50183
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.62 kB
  Total+kin.     3.853       5.169       4.825       0.087      -0.338       0.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72377618 eV

  energy  without entropy=     -461.46615440  energy(sigma->0) =     -461.59496529
 
 d Force =-0.6809712E-01[-0.842E-01,-0.520E-01]  d Energy =-0.6809983E-01 0.271E-05
 d Force =-0.1062889E+00[-0.140E+00,-0.727E-01]  d Ewald  =-0.1062880E+00-0.913E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2248


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.723776  see above
  kinetic energy EKIN   =         8.465119
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.01 K)
  nose potential ES     =        -8.081821
  nose kinetic   EPS    =         0.001546
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338933 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.5848
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        805.43        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0340: real time    6.4429


--------------------------------------- Iteration   2140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6016: real time    1.6019
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7775: real time    1.8174

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.6606249E-01  (-0.7626519E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0638799 magnetization 

  free energy =  -0.461657713607E+03  energy without entropy=  -0.461400790377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1172
    SETDIJ:  cpu time    0.0465: real time    0.0468
     EDDAV:  cpu time    1.1050: real time    1.1054
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3038: real time    1.3369

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1208715E-04  (-0.1207974E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0638765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.461657725694E+03  energy without entropy=  -0.461400807971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1088
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0422: real time    1.0424
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1646: real time    1.1798

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1066992E-06  (-0.2073837E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0638765 magnetization 

  free energy =  -0.461657725801E+03  energy without entropy=  -0.461400804633E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.30998  -626.27086  -626.45157     0.62612    -1.76491     0.22360
  Hartree     6.14214     5.01206     4.50268    -0.05851    -0.21066    -0.92539
  E(xc)    -439.64230  -439.61025  -439.63107     0.00894     0.05986     0.00239
  Local      19.13567    22.79614    22.76300     0.05645     1.63953     2.25533
  n-local   377.74231   377.74231   377.74231     0.00000     0.00000     0.00000
  augment    17.17007    17.17007    17.17007     0.00000     0.00000     0.00000
  Kinetic   622.14594   621.37197   621.38573    -0.42962    -1.09660     0.07871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47235    10.29995     9.56965     0.20338    -1.37278     1.63464
  in kB       2.34631     3.23418     3.00487     0.06386    -0.43105     0.51327
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.63 kB
  Total+kin.     3.847       5.201       4.842       0.059      -0.334       0.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65772580 eV

  energy  without entropy=     -461.40080463  energy(sigma->0) =     -461.52926522
 
 d Force =-0.6606576E-01[-0.820E-01,-0.501E-01]  d Energy =-0.6605038E-01-0.154E-04
 d Force =-0.9679246E-01[-0.130E+00,-0.634E-01]  d Ewald  =-0.9679100E-01-0.146E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2215


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.657726  see above
  kinetic energy EKIN   =         8.435821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.10 K)
  nose potential ES     =        -8.123681
  nose kinetic   EPS    =         0.006788
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338797 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3778: real time    0.5734
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        805.35        795.43

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    6.2272: real time    6.6401


--------------------------------------- Iteration   2141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5942: real time    1.5945
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7697: real time    1.8104

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.6362409E-01  (-0.7697288E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641018 magnetization 

  free energy =  -0.461594101608E+03  energy without entropy=  -0.461337746101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1120
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0691: real time    1.0694
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1282545E-04  (-0.1281259E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0640949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.461594114433E+03  energy without entropy=  -0.461337759760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1065
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9968: real time    0.9970
       DOS:  cpu time    0.0021: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.1121: real time    1.1553

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1311182E-06  (-0.2147614E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0640949 magnetization 

  free energy =  -0.461594114565E+03  energy without entropy=  -0.461337761893E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2964: real time    0.2968
    FORHAR:  cpu time    0.2275: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.34795  -626.23146  -626.36656     0.50784    -1.80513     0.22905
  Hartree     6.14653     5.05558     4.47653    -0.08011    -0.23656    -0.92449
  E(xc)    -439.65429  -439.61588  -439.64266     0.01068     0.06020     0.00160
  Local      19.08160    22.72350    22.77719     0.15543     1.72737     2.24765
  n-local   377.78243   377.78243   377.78243     0.00000     0.00000     0.00000
  augment    17.17184    17.17184    17.17184     0.00000     0.00000     0.00000
  Kinetic   622.20002   621.47084   621.34762    -0.44918    -1.08165     0.10928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46868    10.44536     9.63490     0.14466    -1.33577     1.66309
  in kB       2.34516     3.27984     3.02535     0.04542    -0.41943     0.52221
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.65 kB
  Total+kin.     3.848       5.235       4.863       0.030      -0.327       0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59411456 eV

  energy  without entropy=     -461.33776189  energy(sigma->0) =     -461.46593823
 
 d Force =-0.6362662E-01[-0.796E-01,-0.477E-01]  d Energy =-0.6361124E-01-0.154E-04
 d Force =-0.8643889E-01[-0.120E+00,-0.531E-01]  d Ewald  =-0.8643629E-01-0.260E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.594115  see above
  kinetic energy EKIN   =         8.435040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.07 K)
  nose potential ES     =        -8.195653
  nose kinetic   EPS    =         0.015874
  ---------------------------------------------------
  total energy   ETOTAL =      -461.338853 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3778: real time    0.6026
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        806.21        795.39

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    6.1094: real time    6.5747


--------------------------------------- Iteration   2142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5795: real time    1.5799
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7551: real time    1.7932

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6099258E-01  (-0.7838201E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642927 magnetization 

  free energy =  -0.461533121851E+03  energy without entropy=  -0.461277180894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1141
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0801: real time    1.0805
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2703: real time    1.2891

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1167546E-04  (-0.1166725E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6919
  0.6919

  free energy =  -0.461533133527E+03  energy without entropy=  -0.461277199083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1135
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9488: real time    0.9490
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0727: real time    1.0908

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1180292E-06  (-0.1915716E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642886 magnetization 

  free energy =  -0.461533133645E+03  energy without entropy=  -0.461277195573E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0677
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38494  -626.19974  -626.28580     0.38950    -1.84036     0.22275
  Hartree     6.14604     5.09626     4.44955    -0.10124    -0.26411    -0.92343
  E(xc)    -439.66579  -439.62049  -439.65396     0.01234     0.06028     0.00085
  Local      19.03841    22.66277    22.79054     0.25039     1.81501     2.24277
  n-local   377.82133   377.82133   377.82133     0.00000     0.00000     0.00000
  augment    17.17342    17.17342    17.17342     0.00000     0.00000     0.00000
  Kinetic   622.24875   621.56309   621.31329    -0.46579    -1.06290     0.14067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46571    10.58513     9.69686     0.08520    -1.29208     1.68361
  in kB       2.34423     3.32373     3.04481     0.02675    -0.40571     0.52865
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.77 kB
  total pressure  =      4.67 kB
  Total+kin.     3.855       5.273       4.888       0.000      -0.319       0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53313364 eV

  energy  without entropy=     -461.27719557  energy(sigma->0) =     -461.40516461
 
 d Force =-0.6098262E-01[-0.769E-01,-0.450E-01]  d Energy =-0.6098092E-01-0.170E-05
 d Force =-0.7550438E-01[-0.109E+00,-0.421E-01]  d Ewald  =-0.7550097E-01-0.341E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2360


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.533134  see above
  kinetic energy EKIN   =         8.463206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.95 K)
  nose potential ES     =        -8.297758
  nose kinetic   EPS    =         0.028599
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339086 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3735: real time    0.5915
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        807.07        795.16

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0848: real time    6.5184


--------------------------------------- Iteration   2143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5582: real time    1.5586
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7336: real time    1.7711

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.5828078E-01  (-0.8204147E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0644713 magnetization 

  free energy =  -0.461474852744E+03  energy without entropy=  -0.461219163598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1233
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0687: real time    1.0691
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2874

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1235438E-04  (-0.1234725E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0644641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.461474865098E+03  energy without entropy=  -0.461219175521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9829: real time    0.9836
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0985: real time    1.1223

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1258186E-06  (-0.2017744E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0644641 magnetization 

  free energy =  -0.461474865224E+03  energy without entropy=  -0.461219177232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2278: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.42111  -626.17461  -626.21049     0.27169    -1.87032     0.20488
  Hartree     6.14106     5.13175     4.42430    -0.12167    -0.29316    -0.92214
  E(xc)    -439.67669  -439.62480  -439.66471     0.01393     0.06008     0.00013
  Local      19.00594    22.61571    22.80109     0.34061     1.90173     2.24070
  n-local   377.85789   377.85789   377.85789     0.00000     0.00000     0.00000
  augment    17.17483    17.17483    17.17483     0.00000     0.00000     0.00000
  Kinetic   622.29228   621.64806   621.28305    -0.47939    -1.04026     0.17260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46271    10.71734     9.75447     0.02517    -1.24191     1.69617
  in kB       2.34329     3.36524     3.06290     0.00790    -0.38996     0.53260
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.78 kB
  total pressure  =      4.70 kB
  Total+kin.     3.869       5.315       4.918      -0.030      -0.308       0.490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47486522 eV

  energy  without entropy=     -461.21917723  energy(sigma->0) =     -461.34702123
 
 d Force =-0.5828434E-01[-0.744E-01,-0.422E-01]  d Energy =-0.5826842E-01-0.159E-04
 d Force =-0.6427137E-01[-0.978E-01,-0.307E-01]  d Ewald  =-0.6426751E-01-0.386E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2195


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.474865  see above
  kinetic energy EKIN   =         8.520245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.72 K)
  nose potential ES     =        -8.429300
  nose kinetic   EPS    =         0.044400
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339520 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5840
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        807.34        794.96

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.0775: real time    6.4990


--------------------------------------- Iteration   2144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5596: real time    1.5600
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7363: real time    1.7742

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.5561924E-01  (-0.8590959E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0646349 magnetization 

  free energy =  -0.461419245855E+03  energy without entropy=  -0.461163630551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0588: real time    1.0592
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1454074E-04  (-0.1451419E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0646249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  0.6131

  free energy =  -0.461419260396E+03  energy without entropy=  -0.461163648981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1087
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9935: real time    0.9937
       DOS:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.1181: real time    1.1324

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1301410E-06  (-0.2344301E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0646249 magnetization 

  free energy =  -0.461419260526E+03  energy without entropy=  -0.461163646767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2291
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.45660  -626.15494  -626.14165     0.15507    -1.89473     0.17569
  Hartree     6.13092     5.16463     4.39811    -0.14143    -0.32359    -0.92082
  E(xc)    -439.68694  -439.62940  -439.67458     0.01542     0.05960    -0.00055
  Local      18.98516    22.57872    22.81228     0.42557     1.98686     2.24179
  n-local   377.89191   377.89191   377.89191     0.00000     0.00000     0.00000
  augment    17.17612    17.17612    17.17612     0.00000     0.00000     0.00000
  Kinetic   622.33088   621.72521   621.25740    -0.48993    -1.01379     0.20477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45995    10.84076     9.80811    -0.03530    -1.18564     1.70089
  in kB       2.34242     3.40399     3.07974    -0.01108    -0.37229     0.53408
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.73 kB
  Total+kin.     3.891       5.359       4.952      -0.061      -0.294       0.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41926053 eV

  energy  without entropy=     -461.16364677  energy(sigma->0) =     -461.29145365
 
 d Force =-0.5561008E-01[-0.718E-01,-0.394E-01]  d Energy =-0.5560470E-01-0.538E-05
 d Force =-0.5302495E-01[-0.869E-01,-0.192E-01]  d Ewald  =-0.5302036E-01-0.459E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.419261  see above
  kinetic energy EKIN   =         8.605622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.37 K)
  nose potential ES     =        -8.588871
  nose kinetic   EPS    =         0.062389
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340120 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5685
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        806.45        794.88

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
     LOOP+:  cpu time    6.0917: real time    6.4677


--------------------------------------- Iteration   2145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5640: real time    1.5644
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7404: real time    1.7770

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5306366E-01  (-0.7254827E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0647866 magnetization 

  free energy =  -0.461366196731E+03  energy without entropy=  -0.461110478341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0702: real time    1.0704
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2833

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8822408E-05  (-0.8818073E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0647691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183

  free energy =  -0.461366205554E+03  energy without entropy=  -0.461110486702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0275: real time    1.0277
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1497: real time    1.1714

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.8366760E-07  (-0.1626041E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0647691 magnetization 

  free energy =  -0.461366205637E+03  energy without entropy=  -0.461110488563E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.49151  -626.13949  -626.08014     0.04036    -1.91334     0.13552
  Hartree     6.11609     5.19292     4.37325    -0.16049    -0.35536    -0.91946
  E(xc)    -439.69652  -439.63475  -439.68328     0.01674     0.05886    -0.00116
  Local      18.97565    22.55281    22.82238     0.50482     2.06992     2.24616
  n-local   377.91248   377.91248   377.91248     0.00000     0.00000     0.00000
  augment    17.17725    17.17725    17.17725     0.00000     0.00000     0.00000
  Kinetic   622.36495   621.79397   621.23655    -0.49737    -0.98345     0.23675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44689    10.94371     9.84700    -0.09593    -1.12337     1.69781
  in kB       2.33832     3.43632     3.09195    -0.03012    -0.35274     0.53311
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.77 kB
  Total+kin.     3.915       5.403       4.987      -0.092      -0.279       0.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36620564 eV

  energy  without entropy=     -461.11048856  energy(sigma->0) =     -461.23834710
 
 d Force =-0.5306023E-01[-0.695E-01,-0.366E-01]  d Energy =-0.5305489E-01-0.535E-05
 d Force =-0.4204962E-01[-0.764E-01,-0.773E-02]  d Ewald  =-0.4204376E-01-0.586E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2367


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.366206  see above
  kinetic energy EKIN   =         8.718282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.87 K)
  nose potential ES     =        -8.774364
  nose kinetic   EPS    =         0.081404
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340884 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5745
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        805.94        795.51

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    6.1446: real time    6.5563


--------------------------------------- Iteration   2146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5705: real time    1.5710
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7858

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.5081746E-01  (-0.7544027E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0649194 magnetization 

  free energy =  -0.461315388096E+03  energy without entropy=  -0.461059382914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0590: real time    1.0611
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8159826E-05  (-0.8121246E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0649004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.461315396256E+03  energy without entropy=  -0.461059395560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9521: real time    0.9526
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0782: real time    1.0937

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5116453E-07  (-0.1508813E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0649004 magnetization 

  free energy =  -0.461315396307E+03  energy without entropy=  -0.461059392620E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2159: real time    0.2160
    FORNL :  cpu time    0.3340: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.52591  -626.12699  -626.02660    -0.07168    -1.92591     0.08481
  Hartree     6.09608     5.21909     4.34746    -0.17868    -0.38827    -0.91819
  E(xc)    -439.70537  -439.64108  -439.69063     0.01783     0.05791    -0.00168
  Local      18.97787    22.53422    22.83425     0.57760     2.15021     2.25399
  n-local   377.93360   377.93360   377.93360     0.00000     0.00000     0.00000
  augment    17.17827    17.17827    17.17827     0.00000     0.00000     0.00000
  Kinetic   622.39488   621.85421   621.22117    -0.50162    -0.94945     0.26810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43794    11.03982     9.88604    -0.15654    -1.05551     1.68703
  in kB       2.33551     3.46650     3.10421    -0.04915    -0.33143     0.52973
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.81 kB
  Total+kin.     3.948       5.449       5.027      -0.124      -0.261       0.496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31539631 eV

  energy  without entropy=     -461.05939262  energy(sigma->0) =     -461.18739446
 
 d Force =-0.5082521E-01[-0.675E-01,-0.341E-01]  d Energy =-0.5080933E-01-0.159E-04
 d Force =-0.3163284E-01[-0.665E-01, 0.327E-02]  d Ewald  =-0.3162623E-01-0.661E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2391


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.315396  see above
  kinetic energy EKIN   =         8.856495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.17 K)
  nose potential ES     =        -8.982997
  nose kinetic   EPS    =         0.100094
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341804 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5654
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        806.13        795.55

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    6.0697: real time    6.4753


--------------------------------------- Iteration   2147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4844: real time    1.4846
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6598: real time    1.6995

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.4889412E-01  (-0.7548349E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650353 magnetization 

  free energy =  -0.461266502140E+03  energy without entropy=  -0.461010033544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1132
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0721: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4849143E-05  (-0.4827126E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  0.8020

  free energy =  -0.461266506989E+03  energy without entropy=  -0.461010037930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8543: real time    0.8545
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9782: real time    0.9942

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4151389E-08  (-0.1001362E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0650136 magnetization 

  free energy =  -0.461266506993E+03  energy without entropy=  -0.461010039594E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2940: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.55988  -626.11612  -625.98146    -0.18023    -1.93218     0.02411
  Hartree     6.07147     5.24153     4.32268    -0.19588    -0.42195    -0.91705
  E(xc)    -439.71343  -439.64847  -439.69664     0.01864     0.05682    -0.00206
  Local      18.99095    22.52327    22.84642     0.64324     2.22687     2.26533
  n-local   377.95726   377.95726   377.95726     0.00000     0.00000     0.00000
  augment    17.17915    17.17915    17.17915     0.00000     0.00000     0.00000
  Kinetic   622.42120   621.90572   621.21147    -0.50251    -0.91191     0.29827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43523    11.13085     9.92739    -0.21673    -0.98235     1.66861
  in kB       2.33466     3.49508     3.11719    -0.06805    -0.30846     0.52394
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.85 kB
  Total+kin.     3.989       5.498       5.072      -0.156      -0.241       0.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26650699 eV

  energy  without entropy=     -461.01003959  energy(sigma->0) =     -461.13827329
 
 d Force =-0.4891997E-01[-0.658E-01,-0.320E-01]  d Energy =-0.4888931E-01-0.307E-04
 d Force =-0.2204755E-01[-0.577E-01, 0.136E-01]  d Ewald  =-0.2203954E-01-0.801E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.266507  see above
  kinetic energy EKIN   =         9.017974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.18 K)
  nose potential ES     =        -9.211357
  nose kinetic   EPS    =         0.117027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342864 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3776: real time    0.5690
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        805.51        795.94

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
     LOOP+:  cpu time    5.8864: real time    6.2545


--------------------------------------- Iteration   2148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1200
    SETDIJ:  cpu time    0.0279: real time    0.0281
     EDDAV:  cpu time    1.5231: real time    1.5235
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7006: real time    1.7404

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.4745848E-01  (-0.8537055E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0651332 magnetization 

  free energy =  -0.461219048512E+03  energy without entropy=  -0.460961947688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0581: real time    1.0589
       DOS:  cpu time    0.0024: real time    0.0042
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2722

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4945383E-05  (-0.4937626E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0651111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183

  free energy =  -0.461219053458E+03  energy without entropy=  -0.460961956993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9500: real time    0.9504
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0738: real time    1.0930

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3307832E-07  (-0.9593975E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0651111 magnetization 

  free energy =  -0.461219053491E+03  energy without entropy=  -0.460961954187E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.59348  -626.10550  -625.94493    -0.28440    -1.93198    -0.04589
  Hartree     6.04198     5.26258     4.29682    -0.21204    -0.45657    -0.91600
  E(xc)    -439.72064  -439.65674  -439.70150     0.01919     0.05561    -0.00225
  Local      19.01502    22.51614    22.86134     0.70116     2.29978     2.28016
  n-local   377.97442   377.97442   377.97442     0.00000     0.00000     0.00000
  augment    17.17990    17.17990    17.17990     0.00000     0.00000     0.00000
  Kinetic   622.44449   621.94820   621.20825    -0.50012    -0.87103     0.32657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43020    11.20752     9.96280    -0.27621    -0.90419     1.64259
  in kB       2.33308     3.51915     3.12831    -0.08673    -0.28391     0.51577
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.90 kB
  Total+kin.     4.035       5.547       5.119      -0.188      -0.220       0.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21905349 eV

  energy  without entropy=     -460.96195419  energy(sigma->0) =     -461.09050384
 
 d Force =-0.4742929E-01[-0.647E-01,-0.302E-01]  d Energy =-0.4745350E-01 0.242E-04
 d Force =-0.1355368E-01[-0.500E-01, 0.229E-01]  d Ewald  =-0.1354486E-01-0.882E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.2217


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.219053  see above
  kinetic energy EKIN   =         9.199727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.83 K)
  nose potential ES     =        -9.455459
  nose kinetic   EPS    =         0.130814
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343972 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6033
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        805.59        794.65

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
     LOOP+:  cpu time    6.0157: real time    6.4425


--------------------------------------- Iteration   2149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.5368: real time    1.5371
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7130: real time    1.7518

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4653032E-01  (-0.8827529E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0652154 magnetization 

  free energy =  -0.461172523140E+03  energy without entropy=  -0.460914638778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0588: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2721

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6402095E-05  (-0.6403456E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7458
  0.7458

  free energy =  -0.461172529542E+03  energy without entropy=  -0.460914642914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8924: real time    0.8929
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0172: real time    1.0355

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4604590E-07  (-0.1177210E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651883 magnetization 

  free energy =  -0.461172529588E+03  energy without entropy=  -0.460914644460E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.62675  -626.09373  -625.91702    -0.38326    -1.92513    -0.12440
  Hartree     6.00819     5.28069     4.27228    -0.22701    -0.49182    -0.91506
  E(xc)    -439.72701  -439.66549  -439.70553     0.01945     0.05426    -0.00222
  Local      19.04921    22.51282    22.87687     0.75076     2.36826     2.29849
  n-local   377.98834   377.98834   377.98834     0.00000     0.00000     0.00000
  augment    17.18051    17.18051    17.18051     0.00000     0.00000     0.00000
  Kinetic   622.46515   621.98180   621.21182    -0.49436    -0.82703     0.35221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42614    11.27343     9.99577    -0.33442    -0.82146     1.60901
  in kB       2.33180     3.53985     3.13867    -0.10501    -0.25794     0.50523
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.95 kB
  Total+kin.     4.086       5.597       5.168      -0.220      -0.196       0.478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17252959 eV

  energy  without entropy=     -460.91464446  energy(sigma->0) =     -461.04358702
 
 d Force =-0.4655415E-01[-0.642E-01,-0.289E-01]  d Energy =-0.4652390E-01-0.302E-04
 d Force =-0.6402450E-02[-0.437E-01, 0.309E-01]  d Ewald  =-0.6392484E-02-0.997E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2350


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.172530  see above
  kinetic energy EKIN   =         9.397895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.99 K)
  nose potential ES     =        -9.710816
  nose kinetic   EPS    =         0.140242
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345209 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5878
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        805.12        794.80

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    5.9771: real time    6.3955


--------------------------------------- Iteration   2150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5362: real time    1.5366
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7123: real time    1.7509

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4632824E-01  (-0.9610077E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652812 magnetization 

  free energy =  -0.461126201302E+03  energy without entropy=  -0.460867394739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1120
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2762

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7865188E-05  (-0.7842624E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956

  free energy =  -0.461126209167E+03  energy without entropy=  -0.460867402124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1080
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9288: real time    0.9291
       DOS:  cpu time    0.0023: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.0544: real time    1.0669

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6463551E-07  (-0.1416205E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0652559 magnetization 

  free energy =  -0.461126209232E+03  energy without entropy=  -0.460867400692E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.65977  -626.07943  -625.89752    -0.47582    -1.91152    -0.21051
  Hartree     5.97020     5.29822     4.24678    -0.24073    -0.52759    -0.91424
  E(xc)    -439.73251  -439.67407  -439.70907     0.01946     0.05271    -0.00200
  Local      19.09305    22.50921    22.89547     0.79153     2.43201     2.32033
  n-local   377.99663   377.99663   377.99663     0.00000     0.00000     0.00000
  augment    17.18107    17.18107    17.18107     0.00000     0.00000     0.00000
  Kinetic   622.48381   622.00661   621.22333    -0.48533    -0.78038     0.37431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42098    11.32675    10.02520    -0.39089    -0.73477     1.56789
  in kB       2.33019     3.55659     3.14791    -0.12274    -0.23072     0.49232
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      5.00 kB
  Total+kin.     4.141       5.645       5.219      -0.251      -0.170       0.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12620923 eV

  energy  without entropy=     -460.86740069  energy(sigma->0) =     -460.99680496
 
 d Force =-0.4633270E-01[-0.644E-01,-0.282E-01]  d Energy =-0.4632036E-01-0.123E-04
 d Force =-0.7938993E-03[-0.391E-01, 0.375E-01]  d Ewald  =-0.7827011E-03-0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2439


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.126209  see above
  kinetic energy EKIN   =         9.607867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.51 K)
  nose potential ES     =        -9.972538
  nose kinetic   EPS    =         0.144404
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346475 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5826
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        804.77        795.23

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    6.0190: real time    6.4472


--------------------------------------- Iteration   2151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1224
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5097: real time    1.5101
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6858: real time    1.7284

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.4677123E-01  (-0.9918764E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0653449 magnetization 

  free energy =  -0.461079437941E+03  energy without entropy=  -0.460819596008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1155
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.1068: real time    1.1072
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2951: real time    1.3167

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.6145412E-05  (-0.6113769E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0653145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369

  free energy =  -0.461079444086E+03  energy without entropy=  -0.460819599149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9509: real time    0.9513
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0653: real time    1.0960

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5154061E-07  (-0.1155850E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0653145 magnetization 

  free energy =  -0.461079444138E+03  energy without entropy=  -0.460819601551E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.69259  -626.06123  -625.88600    -0.56107    -1.89107    -0.30314
  Hartree     5.92842     5.31371     4.22265    -0.25303    -0.56372    -0.91340
  E(xc)    -439.73723  -439.68181  -439.71248     0.01923     0.05090    -0.00162
  Local      19.14571    22.50518    22.91487     0.82285     2.49067     2.34544
  n-local   378.01070   378.01070   378.01070     0.00000     0.00000     0.00000
  augment    17.18158    17.18158    17.18158     0.00000     0.00000     0.00000
  Kinetic   622.50103   622.02284   621.24328    -0.47299    -0.73148     0.39196
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42612    11.37948    10.06312    -0.44503    -0.64469     1.51924
  in kB       2.33180     3.57315     3.15982    -0.13974    -0.20243     0.47704
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      5.06 kB
  Total+kin.     4.202       5.694       5.273      -0.281      -0.143       0.452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07944414 eV

  energy  without entropy=     -460.81960155  energy(sigma->0) =     -460.94952284
 
 d Force =-0.4678865E-01[-0.653E-01,-0.283E-01]  d Energy =-0.4676509E-01-0.236E-04
 d Force = 0.3087251E-02[-0.363E-01, 0.425E-01]  d Ewald  = 0.3099730E-02-0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2425


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.079444  see above
  kinetic energy EKIN   =         9.824308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.24 K)
  nose potential ES     =       -10.235441
  nose kinetic   EPS    =         0.142810
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347767 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5722
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        803.63        796.05

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    6.0362: real time    6.4884


--------------------------------------- Iteration   2152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1849
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5179: real time    1.5552
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6942: real time    1.8361

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4793936E-01  (-0.9706143E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0653994 magnetization 

  free energy =  -0.461031504726E+03  energy without entropy=  -0.460770541349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5851941E-05  (-0.5825343E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0653673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6736
  0.6736

  free energy =  -0.461031510578E+03  energy without entropy=  -0.460770550634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1086
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8834: real time    0.8838
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0079: real time    1.0223

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4248295E-07  (-0.1172000E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0653673 magnetization 

  free energy =  -0.461031510620E+03  energy without entropy=  -0.460770548560E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.72530  -626.03781  -625.88186    -0.63801    -1.86376    -0.40112
  Hartree     5.88324     5.32960     4.19798    -0.26384    -0.59998    -0.91260
  E(xc)    -439.74130  -439.68816  -439.71597     0.01878     0.04882    -0.00110
  Local      19.20624    22.49665    22.93694     0.84425     2.54397     2.37376
  n-local   378.02831   378.02831   378.02831     0.00000     0.00000     0.00000
  augment    17.18207    17.18207    17.18207     0.00000     0.00000     0.00000
  Kinetic   622.51756   622.03044   621.27276    -0.45758    -0.68097     0.40427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43933    11.42961    10.10874    -0.49638    -0.55193     1.46320
  in kB       2.33595     3.58889     3.17414    -0.15586    -0.17330     0.45944
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.11 kB
  Total+kin.     4.268       5.743       5.329      -0.311      -0.115       0.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03151062 eV

  energy  without entropy=     -460.77054856  energy(sigma->0) =     -460.90102959
 
 d Force =-0.4795578E-01[-0.669E-01,-0.290E-01]  d Energy =-0.4793352E-01-0.223E-04
 d Force = 0.5117085E-02[-0.353E-01, 0.456E-01]  d Ewald  = 0.5130890E-02-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1450: real time    0.3510


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.031511  see above
  kinetic energy EKIN   =        10.041197
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.97 K)
  nose potential ES     =       -10.494186
  nose kinetic   EPS    =         0.135461
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349038 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5658
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        803.28        795.51

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.013
     LOOP+:  cpu time    5.9348: real time    6.5886


--------------------------------------- Iteration   2153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5982: real time    1.5985
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7749: real time    1.8169

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4986010E-01  (-0.1053593E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0654556 magnetization 

  free energy =  -0.460981650482E+03  energy without entropy=  -0.460719514930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1139
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0817: real time    1.0820
       DOS:  cpu time    0.0024: real time    0.0066
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2927

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1227897E-04  (-0.1226294E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0654219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.460981662761E+03  energy without entropy=  -0.460719527048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1123
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9962: real time    0.9964
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1197: real time    1.1383

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1253948E-06  (-0.2014576E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0654219 magnetization 

  free energy =  -0.460981662886E+03  energy without entropy=  -0.460719527840E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.75798  -626.00791  -625.88432    -0.70564    -1.82967    -0.50311
  Hartree     5.83535     5.34452     4.17469    -0.27298    -0.63612    -0.91170
  E(xc)    -439.74488  -439.69293  -439.71963     0.01811     0.04651    -0.00041
  Local      19.27340    22.48362    22.95949     0.85529     2.59168     2.40490
  n-local   378.03967   378.03967   378.03967     0.00000     0.00000     0.00000
  augment    17.18256    17.18256    17.18256     0.00000     0.00000     0.00000
  Kinetic   622.53423   622.02951   621.31255    -0.43915    -0.62939     0.41037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45085    11.46755    10.15353    -0.54437    -0.45700     1.40004
  in kB       2.33956     3.60080     3.18820    -0.17093    -0.14350     0.43961
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.17 kB
  Total+kin.     4.335       5.788       5.383      -0.338      -0.085       0.417


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98166289 eV

  energy  without entropy=     -460.71952784  energy(sigma->0) =     -460.85059536
 
 d Force =-0.4986362E-01[-0.693E-01,-0.304E-01]  d Energy =-0.4984773E-01-0.159E-04
 d Force = 0.5242049E-02[-0.363E-01, 0.468E-01]  d Ewald  = 0.5256539E-02-0.145E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.3008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.981663  see above
  kinetic energy EKIN   =        10.251952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.52 K)
  nose potential ES     =       -10.743421
  nose kinetic   EPS    =         0.122885
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350246 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.6473
    FEWALD:  cpu time    0.0228: real time    0.0232

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        804.34        795.98

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time    6.1434: real time    6.7331


--------------------------------------- Iteration   2154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5310: real time    1.5314
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7065: real time    1.7493

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.5253399E-01  (-0.1128103E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0655171 magnetization 

  free energy =  -0.460929128766E+03  energy without entropy=  -0.460665798866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1097
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0689: real time    1.0692
       DOS:  cpu time    0.0024: real time    0.0050
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2753

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1043190E-04  (-0.1041232E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0654895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655

  free energy =  -0.460929139198E+03  energy without entropy=  -0.460665811752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0080: real time    1.0086
       DOS:  cpu time    0.0021: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.1198: real time    1.1517

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1135263E-06  (-0.1791648E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0654895 magnetization 

  free energy =  -0.460929139312E+03  energy without entropy=  -0.460665809194E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.79079  -625.97043  -625.89249    -0.76304    -1.78895    -0.60768
  Hartree     5.78517     5.36082     4.15132    -0.28038    -0.67182    -0.91059
  E(xc)    -439.74825  -439.69646  -439.72357     0.01719     0.04406     0.00050
  Local      19.34625    22.46234    22.98373     0.85569     2.63355     2.43840
  n-local   378.06431   378.06431   378.06431     0.00000     0.00000     0.00000
  augment    17.18317    17.18317    17.18317     0.00000     0.00000     0.00000
  Kinetic   622.55182   622.02000   621.36362    -0.41816    -0.57757     0.40942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48019    11.51225    10.21860    -0.58870    -0.36073     1.33004
  in kB       2.34878     3.61484     3.20863    -0.18485    -0.11327     0.41763
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.23 kB
  Total+kin.     4.405       5.832       5.441      -0.364      -0.055       0.395


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92913931 eV

  energy  without entropy=     -460.66580919  energy(sigma->0) =     -460.79747425
 
 d Force =-0.5251858E-01[-0.725E-01,-0.326E-01]  d Energy =-0.5252357E-01 0.500E-05
 d Force = 0.3477079E-02[-0.391E-01, 0.461E-01]  d Ewald  = 0.3492590E-02-0.155E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1487: real time    0.7970


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0179

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.929139  see above
  kinetic energy EKIN   =        10.449642
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.66 K)
  nose potential ES     =       -10.977948
  nose kinetic   EPS    =         0.106107
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351339 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6376
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        803.71        796.13

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.012
     LOOP+:  cpu time    6.0598: real time    7.1568


--------------------------------------- Iteration   2155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5459: real time    1.5463
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7217: real time    1.7566

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5575719E-01  (-0.1014457E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0655988 magnetization 

  free energy =  -0.460873382003E+03  energy without entropy=  -0.460608876969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0838: real time    1.0841
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2969

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9908492E-05  (-0.9913279E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0655691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980

  free energy =  -0.460873391912E+03  energy without entropy=  -0.460608884798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9982: real time    0.9985
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1233: real time    1.1497

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1263934E-06  (-0.1771331E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0655691 magnetization 

  free energy =  -0.460873392038E+03  energy without entropy=  -0.460608886932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.82387  -625.92440  -625.90536    -0.80936    -1.74181    -0.71328
  Hartree     5.73306     5.37660     4.13002    -0.28591    -0.70692    -0.90911
  E(xc)    -439.75168  -439.69953  -439.72800     0.01596     0.04153     0.00165
  Local      19.42382    22.43377    23.00698     0.84531     2.66954     2.47370
  n-local   378.09007   378.09007   378.09007     0.00000     0.00000     0.00000
  augment    17.18385    17.18385    17.18385     0.00000     0.00000     0.00000
  Kinetic   622.57107   622.00181   621.42669    -0.39477    -0.52615     0.40078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.51481    11.55068    10.29275    -0.62877    -0.26379     1.25373
  in kB       2.35965     3.62691     3.23192    -0.19743    -0.08283     0.39367
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.28 kB
  Total+kin.     4.475       5.871       5.497      -0.387      -0.023       0.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87339204 eV

  energy  without entropy=     -460.60888693  energy(sigma->0) =     -460.74113948
 
 d Force =-0.5579191E-01[-0.761E-01,-0.355E-01]  d Energy =-0.5574727E-01-0.446E-04
 d Force =-0.8751015E-04[-0.437E-01, 0.435E-01]  d Ewald  =-0.7100947E-04-0.165E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.3075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.873392  see above
  kinetic energy EKIN   =        10.627375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.19 K)
  nose potential ES     =       -11.192890
  nose kinetic   EPS    =         0.086559
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352347 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5757
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        803.09        796.37

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time    6.0968: real time    6.6489


--------------------------------------- Iteration   2156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5438: real time    1.5441
       DOS:  cpu time    0.0025: real time    0.0043
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7196: real time    1.7636

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5959988E-01  (-0.9734172E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0656950 magnetization 

  free energy =  -0.460813792028E+03  energy without entropy=  -0.460548169000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1211
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    1.0597: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2356: real time    1.2712

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9922088E-05  (-0.9882733E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0656735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.460813801950E+03  energy without entropy=  -0.460548180612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0178: real time    1.0182
       DOS:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.1306: real time    1.1608

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9204587E-07  (-0.1896899E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0656735 magnetization 

  free energy =  -0.460813802043E+03  energy without entropy=  -0.460548178746E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.85742  -625.86908  -625.92188    -0.84388    -1.68858    -0.81830
  Hartree     5.67994     5.39468     4.10872    -0.28942    -0.74116    -0.90710
  E(xc)    -439.75542  -439.70311  -439.73331     0.01444     0.03900     0.00304
  Local      19.50456    22.39406    23.03104     0.82406     2.69965     2.51011
  n-local   378.11848   378.11848   378.11848     0.00000     0.00000     0.00000
  augment    17.18471    17.18471    17.18471     0.00000     0.00000     0.00000
  Kinetic   622.59315   621.97487   621.50220    -0.36958    -0.47593     0.38398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.55651    11.58312    10.37846    -0.66437    -0.16703     1.17173
  in kB       2.37274     3.63709     3.25883    -0.20861    -0.05245     0.36792
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.33 kB
  Total+kin.     4.543       5.904       5.551      -0.407       0.009       0.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81380204 eV

  energy  without entropy=     -460.54817875  energy(sigma->0) =     -460.68099039
 
 d Force =-0.5959844E-01[-0.804E-01,-0.388E-01]  d Energy =-0.5959000E-01-0.845E-05
 d Force =-0.5268917E-02[-0.498E-01, 0.392E-01]  d Ewald  =-0.5251538E-02-0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.813802  see above
  kinetic energy EKIN   =        10.778578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.88 K)
  nose potential ES     =       -11.383866
  nose kinetic   EPS    =         0.065940
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353149 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5554
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.87 KBytes
  max/ min on nodes  :        802.66        796.41

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    6.0711: real time    6.5642


--------------------------------------- Iteration   2157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0275
     EDDAV:  cpu time    1.5671: real time    1.5674
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7428: real time    1.7817

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6375652E-01  (-0.9853394E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0658194 magnetization 

  free energy =  -0.460750045429E+03  energy without entropy=  -0.460483403263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0580: real time    1.0583
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2412: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1295612E-04  (-0.1293252E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0658043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7139
  0.7139

  free energy =  -0.460750058385E+03  energy without entropy=  -0.460483410617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0517: real time    1.0518
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1732: real time    1.1955

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1364865E-06  (-0.2262895E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0658043 magnetization 

  free energy =  -0.460750058521E+03  energy without entropy=  -0.460483414190E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.89164  -625.80396  -625.94099    -0.86604    -1.62969    -0.92111
  Hartree     5.62600     5.41294     4.08979    -0.29089    -0.77426    -0.90443
  E(xc)    -439.75955  -439.70799  -439.74002     0.01269     0.03648     0.00463
  Local      19.58785    22.34482    23.05301     0.79215     2.72383     2.54692
  n-local   378.14566   378.14566   378.14566     0.00000     0.00000     0.00000
  augment    17.18577    17.18577    17.18577     0.00000     0.00000     0.00000
  Kinetic   622.61857   621.93936   621.59045    -0.34295    -0.42768     0.35886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.60118    11.60511    10.47218    -0.69505    -0.07132     1.08487
  in kB       2.38677     3.64400     3.28826    -0.21825    -0.02239     0.34065
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.38 kB
  Total+kin.     4.607       5.927       5.600      -0.425       0.041       0.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75005852 eV

  energy  without entropy=     -460.48341419  energy(sigma->0) =     -460.61673636
 
 d Force =-0.6378058E-01[-0.848E-01,-0.427E-01]  d Energy =-0.6374352E-01-0.371E-04
 d Force =-0.1180523E-01[-0.571E-01, 0.335E-01]  d Ewald  =-0.1178750E-01-0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.3315


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.750059  see above
  kinetic energy EKIN   =        10.897406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.58 K)
  nose potential ES     =       -11.547146
  nose kinetic   EPS    =         0.046023
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353775 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5679
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.66        796.99

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    6.1428: real time    6.7337


--------------------------------------- Iteration   2158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1389
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5797: real time    1.5800
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7563: real time    1.8152

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.6806102E-01  (-0.9396093E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0659790 magnetization 

  free energy =  -0.460681997364E+03  energy without entropy=  -0.460414464298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1089
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0712: real time    1.0717
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    1.2755

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1324709E-04  (-0.1322142E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0659677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.460682010611E+03  energy without entropy=  -0.460414479678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1090
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0292: real time    1.0294
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1491: real time    1.1672

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1280628E-06  (-0.2320179E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0659677 magnetization 

  free energy =  -0.460682010739E+03  energy without entropy=  -0.460414477360E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.92677  -625.72883  -625.96167    -0.87549    -1.56566    -1.02007
  Hartree     5.57246     5.43370     4.07127    -0.29022    -0.80588    -0.90107
  E(xc)    -439.76401  -439.71453  -439.74851     0.01082     0.03401     0.00645
  Local      19.67185    22.28329    23.07460     0.74972     2.74212     2.58335
  n-local   378.17401   378.17401   378.17401     0.00000     0.00000     0.00000
  augment    17.18709    17.18709    17.18709     0.00000     0.00000     0.00000
  Kinetic   622.64842   621.89517   621.69113    -0.31566    -0.38212     0.32544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65156    11.61840    10.57643    -0.72083     0.02246     0.99410
  in kB       2.40259     3.64817     3.32099    -0.22634     0.00705     0.31215
  external pressure =        3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      5.42 kB
  Total+kin.     4.664       5.941       5.645      -0.439       0.073       0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68201074 eV

  energy  without entropy=     -460.41447736  energy(sigma->0) =     -460.54824405
 
 d Force =-0.6803787E-01[-0.893E-01,-0.468E-01]  d Energy =-0.6804778E-01 0.991E-05
 d Force =-0.1935533E-01[-0.652E-01, 0.265E-01]  d Ewald  =-0.1933683E-01-0.185E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1448: real time    0.4422


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.682011  see above
  kinetic energy EKIN   =        10.979239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.12 K)
  nose potential ES     =       -11.679802
  nose kinetic   EPS    =         0.028451
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354122 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5743
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        802.50        796.88

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time    6.1460: real time    6.8339


--------------------------------------- Iteration   2159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5112: real time    1.5116
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6869: real time    1.7280

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.7211327E-01  (-0.8381656E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0661653 magnetization 

  free energy =  -0.460609897346E+03  energy without entropy=  -0.460341642421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1073
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0601: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2378: real time    1.2627

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7706675E-05  (-0.7706475E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0661525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  0.7661

  free energy =  -0.460609905052E+03  energy without entropy=  -0.460341646761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0617: real time    1.0621
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.1846: real time    1.2062

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7341077E-07  (-0.1622200E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0661525 magnetization 

  free energy =  -0.460609905126E+03  energy without entropy=  -0.460341649320E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.96305  -625.64376  -625.98298    -0.87206    -1.49706    -1.11358
  Hartree     5.51929     5.45481     4.05535    -0.28734    -0.83574    -0.89667
  E(xc)    -439.76872  -439.72259  -439.75900     0.00890     0.03158     0.00847
  Local      19.75626    22.21159    23.09328     0.69731     2.75448     2.61820
  n-local   378.21158   378.21158   378.21158     0.00000     0.00000     0.00000
  augment    17.18858    17.18858    17.18858     0.00000     0.00000     0.00000
  Kinetic   622.68306   621.84243   621.80345    -0.28818    -0.33983     0.28420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71551    11.63114    10.69878    -0.74137     0.11343     0.90061
  in kB       2.42267     3.65217     3.35941    -0.23279     0.03562     0.28279
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      5.45 kB
  Total+kin.     4.718       5.948       5.687      -0.450       0.105       0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60990513 eV

  energy  without entropy=     -460.34164932  energy(sigma->0) =     -460.47577722
 
 d Force =-0.7211725E-01[-0.935E-01,-0.508E-01]  d Energy =-0.7210561E-01-0.116E-04
 d Force =-0.2749561E-01[-0.738E-01, 0.188E-01]  d Ewald  =-0.2747735E-01-0.183E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1445: real time    0.3698


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.609905  see above
  kinetic energy EKIN   =        11.020933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.41 K)
  nose potential ES     =       -11.779816
  nose kinetic   EPS    =         0.014546
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354242 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5891
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.08 KBytes
  max/ min on nodes  :        803.24        796.25

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time    6.0906: real time    6.7654


--------------------------------------- Iteration   2160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5491: real time    1.5493
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7247: real time    1.7619

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7576651E-01  (-0.8879268E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0663579 magnetization 

  free energy =  -0.460534138544E+03  energy without entropy=  -0.460265350758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9197396E-05  (-0.9176055E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0663540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  0.6784

  free energy =  -0.460534147742E+03  energy without entropy=  -0.460265363084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9666: real time    0.9668
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0900: real time    1.1074

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.8116558E-07  (-0.1756979E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0663540 magnetization 

  free energy =  -0.460534147823E+03  energy without entropy=  -0.460265360631E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.00072  -625.54918  -626.00415    -0.85582    -1.42458    -1.20015
  Hartree     5.46740     5.47833     4.04033    -0.28224    -0.86374    -0.89115
  E(xc)    -439.77367  -439.73168  -439.77138     0.00698     0.02923     0.01072
  Local      19.83999    22.12782    23.11050     0.63556     2.76120     2.65050
  n-local   378.25270   378.25270   378.25270     0.00000     0.00000     0.00000
  augment    17.19022    17.19022    17.19022     0.00000     0.00000     0.00000
  Kinetic   622.72284   621.78136   621.92663    -0.26131    -0.30124     0.23565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78725    11.63807    10.83335    -0.75683     0.20087     0.80556
  in kB       2.44519     3.65435     3.40167    -0.23764     0.06307     0.25295
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      5.48 kB
  Total+kin.     4.764       5.944       5.723      -0.458       0.136       0.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53414782 eV

  energy  without entropy=     -460.26536063  energy(sigma->0) =     -460.39975423
 
 d Force =-0.7576462E-01[-0.971E-01,-0.544E-01]  d Energy =-0.7575730E-01-0.732E-05
 d Force =-0.3576572E-01[-0.824E-01, 0.108E-01]  d Ewald  =-0.3574730E-01-0.184E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2422


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.534148  see above
  kinetic energy EKIN   =        11.021051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  342.42 K)
  nose potential ES     =       -11.846160
  nose kinetic   EPS    =         0.005153
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354104 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3750: real time    0.5784
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6405.12 KBytes
  max/ min on nodes  :        803.28        796.33

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time    6.0604: real time    6.5023


--------------------------------------- Iteration   2161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5256: real time    1.5265
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7012: real time    1.7404

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.7883527E-01  (-0.9112463E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0665731 magnetization 

  free energy =  -0.460455312471E+03  energy without entropy=  -0.460186208013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0932: real time    1.0938
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2779: real time    1.3005

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8334101E-05  (-0.8308903E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0665796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  0.7220

  free energy =  -0.460455320805E+03  energy without entropy=  -0.460186211135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9334: real time    0.9336
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0575: real time    1.0740

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.5434504E-07  (-0.1516602E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0665796 magnetization 

  free energy =  -0.460455320860E+03  energy without entropy=  -0.460186214262E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3337: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2257: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.04003  -625.44582  -626.02454    -0.82710    -1.34894    -1.27843
  Hartree     5.41680     5.50203     4.02793    -0.27501    -0.88944    -0.88414
  E(xc)    -439.77902  -439.74127  -439.78530     0.00506     0.02697     0.01308
  Local      19.92301    22.03475    23.12436     0.56541     2.76209     2.67892
  n-local   378.29421   378.29421   378.29421     0.00000     0.00000     0.00000
  augment    17.19205    17.19205    17.19205     0.00000     0.00000     0.00000
  Kinetic   622.76782   621.71287   622.05891    -0.23561    -0.26679     0.18087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86335    11.63732    10.97614    -0.76725     0.28390     0.71030
  in kB       2.46909     3.65411     3.44650    -0.24092     0.08915     0.22303
  external pressure =        3.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.31 kB
  total pressure  =      5.50 kB
  Total+kin.     4.803       5.931       5.754      -0.463       0.165       0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45532086 eV

  energy  without entropy=     -460.18621426  energy(sigma->0) =     -460.32076756
 
 d Force =-0.7883671E-01[-0.100E+00,-0.575E-01]  d Energy =-0.7882696E-01-0.974E-05
 d Force =-0.4368892E-01[-0.903E-01, 0.296E-02]  d Ewald  =-0.4367125E-01-0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.4616


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.455321  see above
  kinetic energy EKIN   =        10.979875
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.14 K)
  nose potential ES     =       -11.878832
  nose kinetic   EPS    =         0.000562
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353717 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3763: real time    0.5558
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        802.89        796.21

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time    6.0236: real time    6.6743


--------------------------------------- Iteration   2162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1260
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5583: real time    1.5586
       DOS:  cpu time    0.0024: real time    0.0047
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7343: real time    1.7814

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.8105167E-01  (-0.1022390E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0668187 magnetization 

  free energy =  -0.460374269136E+03  energy without entropy=  -0.460105065645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0727
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9362957E-05  (-0.9369090E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0668303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  0.7597

  free energy =  -0.460374278499E+03  energy without entropy=  -0.460105075598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1064
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9437: real time    0.9441
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0632: real time    1.0792

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8583311E-07  (-0.1584348E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0668303 magnetization 

  free energy =  -0.460374278584E+03  energy without entropy=  -0.460105074525E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.08120  -625.33475  -626.04370    -0.78643    -1.27090    -1.34719
  Hartree     5.36831     5.52751     4.01669    -0.26552    -0.91271    -0.87561
  E(xc)    -439.78514  -439.75106  -439.80025     0.00311     0.02482     0.01547
  Local      20.00460    21.93145    23.13632     0.48759     2.75735     2.70267
  n-local   378.33150   378.33150   378.33150     0.00000     0.00000     0.00000
  augment    17.19409    17.19409    17.19409     0.00000     0.00000     0.00000
  Kinetic   622.81789   621.63769   622.19887    -0.21187    -0.23667     0.12066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93856    11.62493    11.12203    -0.77312     0.36190     0.61599
  in kB       2.49270     3.65022     3.49231    -0.24276     0.11364     0.19342
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.29 kB
  total pressure  =      5.50 kB
  Total+kin.     4.831       5.906       5.777      -0.464       0.194       0.168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.37427858 eV

  energy  without entropy=     -460.10507452  energy(sigma->0) =     -460.23967655
 
 d Force =-0.8107264E-01[-0.102E+00,-0.599E-01]  d Energy =-0.8104228E-01-0.304E-04
 d Force =-0.5076546E-01[-0.973E-01,-0.426E-02]  d Ewald  =-0.5074808E-01-0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.374279  see above
  kinetic energy EKIN   =        10.899518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.64 K)
  nose potential ES     =       -11.878848
  nose kinetic   EPS    =         0.000494
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353115 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5519
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        803.36        796.52

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0308: real time    6.4336


--------------------------------------- Iteration   2163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1217
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5578: real time    1.5580
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7332: real time    1.7757

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.8211642E-01  (-0.1222468E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0670865 magnetization 

  free energy =  -0.460292162081E+03  energy without entropy=  -0.460023087750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7719575E-05  (-0.7704805E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0670953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807

  free energy =  -0.460292169801E+03  energy without entropy=  -0.460023092693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0639: real time    1.0641
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1907: real time    1.2035

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4101639E-07  (-0.1473140E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0670953 magnetization 

  free energy =  -0.460292169842E+03  energy without entropy=  -0.460023095028E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.12443  -625.21734  -626.06136    -0.73455    -1.19123    -1.40544
  Hartree     5.32184     5.55248     4.00784    -0.25389    -0.93328    -0.86534
  E(xc)    -439.79240  -439.76100  -439.81559     0.00112     0.02277     0.01780
  Local      20.08500    21.82128    23.14533     0.40323     2.74700     2.72055
  n-local   378.37485   378.37485   378.37485     0.00000     0.00000     0.00000
  augment    17.19622    17.19622    17.19622     0.00000     0.00000     0.00000
  Kinetic   622.87269   621.55694   622.34367    -0.19048    -0.21097     0.05644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02227    11.61194    11.27945    -0.77457     0.43428     0.52401
  in kB       2.51899     3.64614     3.54174    -0.24321     0.13636     0.16454
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.51 kB
  Total+kin.     4.852       5.875       5.796      -0.462       0.221       0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.29216984 eV

  energy  without entropy=     -460.02309503  energy(sigma->0) =     -460.15763244
 
 d Force =-0.8212099E-01[-0.103E+00,-0.613E-01]  d Energy =-0.8210874E-01-0.123E-04
 d Force =-0.5654121E-01[-0.103E+00,-0.104E-01]  d Ewald  =-0.5652469E-01-0.165E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.292170  see above
  kinetic energy EKIN   =        10.783895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.05 K)
  nose potential ES     =       -11.848187
  nose kinetic   EPS    =         0.004176
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352287 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5930
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.52        795.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1569: real time    6.5827


--------------------------------------- Iteration   2164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1157
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time    1.4274: real time    1.4282
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6043: real time    1.6408

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.8189083E-01  (-0.1358762E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0673487 magnetization 

  free energy =  -0.460210278967E+03  energy without entropy=  -0.459941552245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1069
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0706: real time    1.0711
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2724

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6324759E-05  (-0.6318257E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0673623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  0.7503

  free energy =  -0.460210285292E+03  energy without entropy=  -0.459941560003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9123: real time    0.9126
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0364: real time    1.0548

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3994592E-07  (-0.1210075E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0673623 magnetization 

  free energy =  -0.460210285332E+03  energy without entropy=  -0.459941558943E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.16989  -625.09519  -626.07747    -0.67240    -1.11072    -1.45237
  Hartree     5.27794     5.57827     4.00011    -0.24016    -0.95102    -0.85326
  E(xc)    -439.80100  -439.77111  -439.83074    -0.00091     0.02081     0.02007
  Local      20.16385    21.70413    23.15291     0.31341     2.73115     2.73183
  n-local   378.42345   378.42345   378.42345     0.00000     0.00000     0.00000
  augment    17.19838    17.19838    17.19838     0.00000     0.00000     0.00000
  Kinetic   622.93163   621.47156   622.49112    -0.17204    -0.18952    -0.01081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11288    11.59799    11.44626    -0.77210     0.50071     0.43545
  in kB       2.54744     3.64176     3.59412    -0.24244     0.15722     0.13673
  external pressure =        3.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.51 kB
  Total+kin.     4.867       5.838       5.812      -0.458       0.246       0.109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21028533 eV

  energy  without entropy=     -459.94155894  energy(sigma->0) =     -460.07592214
 
 d Force =-0.8191061E-01[-0.103E+00,-0.613E-01]  d Energy =-0.8188451E-01-0.261E-04
 d Force =-0.6059662E-01[-0.106E+00,-0.149E-01]  d Ewald  =-0.6058071E-01-0.159E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.210285  see above
  kinetic energy EKIN   =        10.638213
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.52 K)
  nose potential ES     =       -11.789702
  nose kinetic   EPS    =         0.010474
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351300 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3775: real time    0.5590
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        803.87        796.80

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8898: real time    6.2444


--------------------------------------- Iteration   2165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5421: real time    1.5424
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7175: real time    1.7566

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.8032047E-01  (-0.1035481E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0676098 magnetization 

  free energy =  -0.460129964826E+03  energy without entropy=  -0.459861793710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0566: real time    1.0572
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2684

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8639392E-05  (-0.8604394E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0676316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.460129973466E+03  energy without entropy=  -0.459861800598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9835: real time    0.9840
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1075: real time    1.1247

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5327320E-07  (-0.1657226E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0676316 magnetization 

  free energy =  -0.460129973519E+03  energy without entropy=  -0.459861801933E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.21770  -624.97014  -626.09212    -0.60107    -1.03011    -1.48740
  Hartree     5.23652     5.60273     3.99446    -0.22449    -0.96577    -0.83920
  E(xc)    -439.81081  -439.78126  -439.84521    -0.00300     0.01900     0.02226
  Local      20.24155    21.58358    23.15856     0.21935     2.70988     2.73553
  n-local   378.47330   378.47330   378.47330     0.00000     0.00000     0.00000
  augment    17.20058    17.20058    17.20058     0.00000     0.00000     0.00000
  Kinetic   622.99387   621.38316   622.63819    -0.15673    -0.17207    -0.07958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20582    11.58046    11.61626    -0.76593     0.56092     0.35160
  in kB       2.57662     3.63626     3.64750    -0.24050     0.17613     0.11040
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.50 kB
  Total+kin.     4.875       5.795       5.824      -0.451       0.270       0.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12997352 eV

  energy  without entropy=     -459.86180193  energy(sigma->0) =     -459.99588773
 
 d Force =-0.8035968E-01[-0.101E+00,-0.601E-01]  d Energy =-0.8031181E-01-0.479E-04
 d Force =-0.6260701E-01[-0.108E+00,-0.176E-01]  d Ewald  =-0.6259205E-01-0.150E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.129974  see above
  kinetic energy EKIN   =        10.468685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.26 K)
  nose potential ES     =       -11.706983
  nose kinetic   EPS    =         0.018071
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350201 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5831
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.02 KBytes
  max/ min on nodes  :        804.10        797.19

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0498: real time    6.4486


--------------------------------------- Iteration   2166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5614: real time    1.5616
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7371: real time    1.7735

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7729572E-01  (-0.9978607E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0678759 magnetization 

  free energy =  -0.460052677748E+03  energy without entropy=  -0.459785243839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0721: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2849

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9613365E-05  (-0.9607018E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0679000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6997
  0.6997

  free energy =  -0.460052687361E+03  energy without entropy=  -0.459785255634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9518: real time    0.9522
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0770: real time    1.0937

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6649998E-07  (-0.1635113E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0679000 magnetization 

  free energy =  -0.460052687428E+03  energy without entropy=  -0.459785254720E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.26793  -624.84417  -626.10553    -0.52174    -0.95014    -1.51018
  Hartree     5.19772     5.62673     3.98987    -0.20698    -0.97754    -0.82312
  E(xc)    -439.82151  -439.79115  -439.85874    -0.00507     0.01736     0.02440
  Local      20.31833    21.46034    23.16366     0.12218     2.68339     2.73116
  n-local   378.52118   378.52118   378.52118     0.00000     0.00000     0.00000
  augment    17.20276    17.20276    17.20276     0.00000     0.00000     0.00000
  Kinetic   623.05824   621.29288   622.78266    -0.14489    -0.15811    -0.14897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.29729    11.55707    11.78436    -0.75650     0.61496     0.27329
  in kB       2.60535     3.62891     3.70028    -0.23754     0.19310     0.08581
  external pressure =        3.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.49 kB
  Total+kin.     4.876       5.748       5.832      -0.443       0.292       0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.05268743 eV

  energy  without entropy=     -459.78525472  energy(sigma->0) =     -459.91897107
 
 d Force =-0.7735477E-01[-0.972E-01,-0.575E-01]  d Energy =-0.7728609E-01-0.687E-04
 d Force =-0.6232636E-01[-0.107E+00,-0.180E-01]  d Ewald  =-0.6231233E-01-0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.052687  see above
  kinetic energy EKIN   =        10.282221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.46 K)
  nose potential ES     =       -11.604212
  nose kinetic   EPS    =         0.025645
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349033 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5719
    FEWALD:  cpu time    0.0241: real time    0.0249

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        804.26        796.41

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0572: real time    6.4380


--------------------------------------- Iteration   2167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1230
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.5572: real time    1.5575
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7333: real time    1.7763

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.7283750E-01  (-0.9892780E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0681405 magnetization 

  free energy =  -0.459979849865E+03  energy without entropy=  -0.459713312879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0955: real time    1.0961
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2823: real time    1.3034

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8690811E-05  (-0.8679962E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0681688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931

  free energy =  -0.459979858556E+03  energy without entropy=  -0.459713320887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1103
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0075: real time    1.0077
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1324: real time    1.1468

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5485526E-07  (-0.1523843E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0681688 magnetization 

  free energy =  -0.459979858611E+03  energy without entropy=  -0.459713322013E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.32060  -624.71940  -626.11805    -0.43568    -0.87146    -1.52057
  Hartree     5.16159     5.64809     3.98692    -0.18782    -0.98617    -0.80494
  E(xc)    -439.83267  -439.80036  -439.87122    -0.00700     0.01589     0.02650
  Local      20.39441    21.33825    23.16824     0.02312     2.65169     2.71815
  n-local   378.56079   378.56079   378.56079     0.00000     0.00000     0.00000
  augment    17.20492    17.20492    17.20492     0.00000     0.00000     0.00000
  Kinetic   623.12392   621.20230   622.92149    -0.13656    -0.14715    -0.21772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.38086    11.52309    11.94159    -0.74396     0.66281     0.20141
  in kB       2.63159     3.61824     3.74965    -0.23360     0.20812     0.06324
  external pressure =        3.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.47 kB
  Total+kin.     4.869       5.696       5.834      -0.432       0.312       0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.97985861 eV

  energy  without entropy=     -459.71332201  energy(sigma->0) =     -459.84659031
 
 d Force =-0.7285489E-01[-0.922E-01,-0.535E-01]  d Energy =-0.7282882E-01-0.261E-04
 d Force =-0.5960183E-01[-0.103E+00,-0.161E-01]  d Ewald  =-0.5958843E-01-0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.979859  see above
  kinetic energy EKIN   =        10.086026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.37 K)
  nose potential ES     =       -11.485987
  nose kinetic   EPS    =         0.032044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347775 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5791
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        803.83        796.88

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1540: real time    6.5472


--------------------------------------- Iteration   2168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1207
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5734: real time    1.5738
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7507: real time    1.7908

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6684264E-01  (-0.9572349E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0683988 magnetization 

  free energy =  -0.459913015917E+03  energy without entropy=  -0.459647499721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1237
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0498: real time    1.0503
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2429: real time    1.2693

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1018794E-04  (-0.1017962E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0684244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182

  free energy =  -0.459913026105E+03  energy without entropy=  -0.459647510150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1118
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.9892: real time    0.9894
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1139: real time    1.1305

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.8590678E-07  (-0.1807803E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0684244 magnetization 

  free energy =  -0.459913026191E+03  energy without entropy=  -0.459647510227E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.37565  -624.59795  -626.13009    -0.34422    -0.79468    -1.51860
  Hartree     5.12804     5.66758     3.98469    -0.16706    -0.99174    -0.78475
  E(xc)    -439.84376  -439.80851  -439.88253    -0.00870     0.01455     0.02854
  Local      20.47018    21.21824    23.17383    -0.07690     2.61514     2.69644
  n-local   378.60517   378.60517   378.60517     0.00000     0.00000     0.00000
  augment    17.20696    17.20696    17.20696     0.00000     0.00000     0.00000
  Kinetic   623.18947   621.11248   623.05239    -0.13183    -0.13850    -0.28527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46892    11.49248    12.09893    -0.72871     0.70478     0.13636
  in kB       2.65924     3.60863     3.79906    -0.22882     0.22130     0.04282
  external pressure =        3.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.45 kB
  Total+kin.     4.861       5.645       5.836      -0.421       0.330       0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.91302619 eV

  energy  without entropy=     -459.64751023  energy(sigma->0) =     -459.78026821
 
 d Force =-0.6687823E-01[-0.859E-01,-0.479E-01]  d Energy =-0.6683242E-01-0.458E-04
 d Force =-0.5436879E-01[-0.970E-01,-0.117E-01]  d Ewald  =-0.5435610E-01-0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.913026  see above
  kinetic energy EKIN   =         9.887232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.19 K)
  nose potential ES     =       -11.357147
  nose kinetic   EPS    =         0.036410
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346531 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5737
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        803.91        796.41

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1041: real time    6.4787


--------------------------------------- Iteration   2169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5797: real time    1.5800
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0625
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7550: real time    1.7968

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.5948877E-01  (-0.9420727E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0686354 magnetization 

  free energy =  -0.459853537334E+03  energy without entropy=  -0.459589132181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1194
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0716: real time    1.0724
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2867

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1113730E-04  (-0.1114674E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0686664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7451
  0.7451

  free energy =  -0.459853548471E+03  energy without entropy=  -0.459589142659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1430: real time    1.1435
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2902

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1054550E-06  (-0.2045992E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0686664 magnetization 

  free energy =  -0.459853548576E+03  energy without entropy=  -0.459589143869E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0674
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.43299  -624.48195  -626.14208    -0.24864    -0.72031    -1.50452
  Hartree     5.09711     5.68326     3.98340    -0.14480    -0.99419    -0.76228
  E(xc)    -439.85419  -439.81529  -439.89245    -0.01012     0.01329     0.03050
  Local      20.54589    21.10403    23.18088    -0.17684     2.57383     2.66548
  n-local   378.63788   378.63788   378.63788     0.00000     0.00000     0.00000
  augment    17.20890    17.20890    17.20890     0.00000     0.00000     0.00000
  Kinetic   623.25375   621.02467   623.17276    -0.13049    -0.13160    -0.35065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54486    11.45001    12.23781    -0.71090     0.74101     0.07852
  in kB       2.68308     3.59530     3.84266    -0.22322     0.23268     0.02466
  external pressure =        3.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.42 kB
  Total+kin.     4.847       5.592       5.833      -0.408       0.347      -0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.85354858 eV

  energy  without entropy=     -459.58914387  energy(sigma->0) =     -459.72134622
 
 d Force =-0.5950193E-01[-0.780E-01,-0.410E-01]  d Energy =-0.5947761E-01-0.243E-04
 d Force =-0.4666506E-01[-0.885E-01,-0.487E-02]  d Ewald  =-0.4665274E-01-0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.853549  see above
  kinetic energy EKIN   =         9.692589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.14 K)
  nose potential ES     =       -11.222596
  nose kinetic   EPS    =         0.038253
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345302 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6197
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        804.02        796.25

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.2632: real time    6.7264


--------------------------------------- Iteration   2170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5778: real time    1.5781
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7533: real time    1.7949

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.5078096E-01  (-0.9268976E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0688573 magnetization 

  free energy =  -0.459802767514E+03  energy without entropy=  -0.459539524710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0597: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2732

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1161679E-04  (-0.1160351E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0688847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.459802779131E+03  energy without entropy=  -0.459539537821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0072: real time    1.0078
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1348: real time    1.1549

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1014660E-06  (-0.2025852E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0688847 magnetization 

  free energy =  -0.459802779233E+03  energy without entropy=  -0.459539537050E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2957: real time    0.2961
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.49244  -624.37350  -626.15448    -0.15026    -0.64882    -1.47871
  Hartree     5.06838     5.69577     3.98254    -0.12132    -0.99348    -0.73769
  E(xc)    -439.86345  -439.82063  -439.90080    -0.01131     0.01205     0.03238
  Local      20.62212    20.99685    23.19032    -0.27564     2.52796     2.62555
  n-local   378.67070   378.67070   378.67070     0.00000     0.00000     0.00000
  augment    17.21068    17.21068    17.21068     0.00000     0.00000     0.00000
  Kinetic   623.31538   620.93917   623.28125    -0.13241    -0.12583    -0.41384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61986    11.40754    12.36872    -0.69093     0.77188     0.02770
  in kB       2.70663     3.58196     3.88377    -0.21695     0.24237     0.00870
  external pressure =        3.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.40 kB
  Total+kin.     4.832       5.541       5.830      -0.395       0.362      -0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.80277923 eV

  energy  without entropy=     -459.53953705  energy(sigma->0) =     -459.67115814
 
 d Force =-0.5075498E-01[-0.688E-01,-0.327E-01]  d Energy =-0.5076934E-01 0.144E-04
 d Force =-0.3662738E-01[-0.776E-01, 0.434E-02]  d Ewald  =-0.3661529E-01-0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.802779  see above
  kinetic energy EKIN   =         9.508337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.42 K)
  nose potential ES     =       -11.087138
  nose kinetic   EPS    =         0.037475
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344105 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3809: real time    0.5562
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.91        795.59

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1343: real time    6.5104


--------------------------------------- Iteration   2171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1186
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.5526: real time    1.5567
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7278: real time    1.7709

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4082208E-01  (-0.7945285E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0690470 magnetization 

  free energy =  -0.459761957049E+03  energy without entropy=  -0.459499889423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0679: real time    1.0683
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2738

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9049255E-05  (-0.9054736E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0690642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039

  free energy =  -0.459761966099E+03  energy without entropy=  -0.459499897630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0845: real time    1.0848
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2142: real time    1.2364

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9329915E-07  (-0.1742763E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0690642 magnetization 

  free energy =  -0.459761966192E+03  energy without entropy=  -0.459499898855E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.55375  -624.27455  -626.16768    -0.05032    -0.58056    -1.44168
  Hartree     5.04203     5.70307     3.98239    -0.09679    -0.98973    -0.71085
  E(xc)    -439.87115  -439.82469  -439.90737    -0.01230     0.01082     0.03412
  Local      20.69884    20.90053    23.20233    -0.37226     2.47783     2.57648
  n-local   378.69298   378.69298   378.69298     0.00000     0.00000     0.00000
  augment    17.21213    17.21213    17.21213     0.00000     0.00000     0.00000
  Kinetic   623.37275   620.85698   623.37600    -0.13734    -0.12069    -0.47410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68235    11.35496    12.47930    -0.66900     0.79766    -0.01603
  in kB       2.72625     3.56545     3.91849    -0.21007     0.25047    -0.00503
  external pressure =        3.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.38 kB
  Total+kin.     4.814       5.491       5.824      -0.382       0.376      -0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.76196619 eV

  energy  without entropy=     -459.49989886  energy(sigma->0) =     -459.63093252
 
 d Force =-0.4084475E-01[-0.586E-01,-0.231E-01]  d Energy =-0.4081304E-01-0.317E-04
 d Force =-0.2445116E-01[-0.646E-01, 0.157E-01]  d Ewald  =-0.2443938E-01-0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.761966  see above
  kinetic energy EKIN   =         9.339897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.19 K)
  nose potential ES     =       -10.955317
  nose kinetic   EPS    =         0.034330
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343056 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5730
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        804.30        795.12

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1947: real time    6.5808


--------------------------------------- Iteration   2172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1189
    SETDIJ:  cpu time    0.0292: real time    0.0294
     EDDAV:  cpu time    1.5129: real time    1.5133
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6923: real time    1.7308

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3001109E-01  (-0.7271831E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0691850 magnetization 

  free energy =  -0.459731955007E+03  energy without entropy=  -0.459471037408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0717: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6520796E-05  (-0.6488053E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0692066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

  free energy =  -0.459731961528E+03  energy without entropy=  -0.459471046319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8893: real time    0.8898
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0135: real time    1.0289

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.8162715E-08  (-0.1307901E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0692066 magnetization 

  free energy =  -0.459731961536E+03  energy without entropy=  -0.459471045458E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0660
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.61658  -624.18699  -626.18203     0.05000    -0.51585    -1.39407
  Hartree     5.01777     5.70601     3.98219    -0.07136    -0.98307    -0.68219
  E(xc)    -439.87706  -439.82769  -439.91204    -0.01310     0.00963     0.03572
  Local      20.77639    20.81595    23.21800    -0.46596     2.42395     2.51920
  n-local   378.70953   378.70953   378.70953     0.00000     0.00000     0.00000
  augment    17.21332    17.21332    17.21332     0.00000     0.00000     0.00000
  Kinetic   623.42460   620.77839   623.45637    -0.14505    -0.11571    -0.53167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73647    11.29704    12.57385    -0.64547     0.81895    -0.05301
  in kB       2.74325     3.54726     3.94818    -0.20268     0.25715    -0.01665
  external pressure =        3.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.35 kB
  Total+kin.     4.796       5.444       5.818      -0.368       0.388      -0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.73196154 eV

  energy  without entropy=     -459.47104546  energy(sigma->0) =     -459.60150350
 
 d Force =-0.3003191E-01[-0.475E-01,-0.126E-01]  d Energy =-0.3000466E-01-0.273E-04
 d Force =-0.1039543E-01[-0.499E-01, 0.291E-01]  d Ewald  =-0.1038369E-01-0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.731962  see above
  kinetic energy EKIN   =         9.191767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.58 K)
  nose potential ES     =       -10.831292
  nose kinetic   EPS    =         0.029353
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342133 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3810: real time    0.5853
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        804.65        794.77

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9569: real time    6.3446


--------------------------------------- Iteration   2173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4010: real time    1.4016
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5763: real time    1.6180

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.1844761E-01  (-0.6456866E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0692935 magnetization 

  free energy =  -0.459713513916E+03  energy without entropy=  -0.459453691099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0585: real time    1.0590
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3871046E-05  (-0.3868584E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0693117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7528
  0.7528

  free energy =  -0.459713517787E+03  energy without entropy=  -0.459453695248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8441: real time    0.8444
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9701: real time    0.9887

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.4695266E-08  (-0.7370433E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0693117 magnetization 

  free energy =  -0.459713517783E+03  energy without entropy=  -0.459453695706E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0675
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.68055  -624.11250  -626.19779     0.14958    -0.45493    -1.33660
  Hartree     4.99567     5.70305     3.98208    -0.04517    -0.97361    -0.65152
  E(xc)    -439.88107  -439.82981  -439.91479    -0.01370     0.00850     0.03713
  Local      20.85469    20.74633    23.23740    -0.55608     2.36688     2.45367
  n-local   378.71998   378.71998   378.71998     0.00000     0.00000     0.00000
  augment    17.21420    17.21420    17.21420     0.00000     0.00000     0.00000
  Kinetic   623.46974   620.70387   623.52156    -0.15512    -0.11056    -0.58620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78117    11.23364    12.65115    -0.62049     0.83628    -0.08351
  in kB       2.75728     3.52736     3.97246    -0.19483     0.26259    -0.02622
  external pressure =        3.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      5.33 kB
  Total+kin.     4.778       5.400       5.811      -0.355       0.399      -0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.71351778 eV

  energy  without entropy=     -459.45369571  energy(sigma->0) =     -459.58360674
 
 d Force =-0.1847673E-01[-0.356E-01,-0.132E-02]  d Energy =-0.1844375E-01-0.330E-04
 d Force = 0.5221502E-02[-0.337E-01, 0.442E-01]  d Ewald  = 0.5232954E-02-0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.713518  see above
  kinetic energy EKIN   =         9.067606
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.73 K)
  nose potential ES     =       -10.718717
  nose kinetic   EPS    =         0.023260
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341369 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5617
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        804.53        794.45

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.7709: real time    6.1443


--------------------------------------- Iteration   2174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.3933: real time    1.3938
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5686: real time    1.6086

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.6400350E-02  (-0.6184018E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0693638 magnetization 

  free energy =  -0.459707117438E+03  energy without entropy=  -0.459448298000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0709: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3939351E-05  (-0.3910718E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0693771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.459707121377E+03  energy without entropy=  -0.459448304954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1357
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8513: real time    0.8515
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9746: real time    1.0154

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1604030E-07  (-0.8537699E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0693771 magnetization 

  free energy =  -0.459707121361E+03  energy without entropy=  -0.459448302759E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2264: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.74517  -624.05263  -626.21510     0.24738    -0.39798    -1.27003
  Hartree     4.97542     5.69475     3.98180    -0.01845    -0.96150    -0.61909
  E(xc)    -439.88294  -439.83099  -439.91565    -0.01415     0.00745     0.03839
  Local      20.93381    20.69266    23.26090    -0.64195     2.30724     2.38076
  n-local   378.72398   378.72398   378.72398     0.00000     0.00000     0.00000
  augment    17.21479    17.21479    17.21479     0.00000     0.00000     0.00000
  Kinetic   623.50718   620.63308   623.57174    -0.16717    -0.10493    -0.63818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.81558    11.16415    12.71097    -0.59434     0.85028    -0.10815
  in kB       2.76809     3.50554     3.99124    -0.18662     0.26699    -0.03396
  external pressure =        3.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      5.31 kB
  Total+kin.     4.762       5.361       5.805      -0.342       0.409      -0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.70712136 eV

  energy  without entropy=     -459.44830276  energy(sigma->0) =     -459.57771206
 
 d Force =-0.6402555E-02[-0.234E-01, 0.106E-01]  d Energy =-0.6396422E-02-0.613E-05
 d Force = 0.2205335E-01[-0.164E-01, 0.605E-01]  d Ewald  = 0.2206443E-01-0.111E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1940


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.707121  see above
  kinetic energy EKIN   =         8.970199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.70 K)
  nose potential ES     =       -10.620659
  nose kinetic   EPS    =         0.016833
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340747 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5611
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        804.34        793.98

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.8873: real time    6.2729


--------------------------------------- Iteration   2175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4509: real time    1.4513
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6269: real time    1.6655

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.5952135E-02  (-0.6008952E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0693920 magnetization 

  free energy =  -0.459713073512E+03  energy without entropy=  -0.459455141227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0852: real time    1.0854
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2749: real time    1.2936

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4034232E-05  (-0.4018309E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0693987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661

  free energy =  -0.459713077547E+03  energy without entropy=  -0.459455145819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8522: real time    0.8526
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9719: real time    0.9945

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.6735718E-08  (-0.8518714E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0693987 magnetization 

  free energy =  -0.459713077540E+03  energy without entropy=  -0.459455146060E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.80989  -624.00872  -626.23404     0.34244    -0.34515    -1.19524
  Hartree     4.95718     5.67975     3.98122     0.00876    -0.94681    -0.58493
  E(xc)    -439.88231  -439.83104  -439.91460    -0.01450     0.00649     0.03950
  Local      21.01329    20.65758    23.28880    -0.72326     2.24563     2.30082
  n-local   378.71550   378.71550   378.71550     0.00000     0.00000     0.00000
  augment    17.21503    17.21503    17.21503     0.00000     0.00000     0.00000
  Kinetic   623.53599   620.56629   623.60649    -0.18084    -0.09872    -0.68739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83330    11.08290    12.74690    -0.56739     0.86144    -0.12725
  in kB       2.77365     3.48002     4.00252    -0.17816     0.27049    -0.03996
  external pressure =        3.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      5.29 kB
  Total+kin.     4.744       5.325       5.798      -0.330       0.418      -0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.71307754 eV

  energy  without entropy=     -459.45514606  energy(sigma->0) =     -459.58411180
 
 d Force = 0.5959787E-02[-0.109E-01, 0.228E-01]  d Energy = 0.5956179E-02 0.361E-05
 d Force = 0.3973249E-01[ 0.158E-02, 0.779E-01]  d Ewald  = 0.3974338E-01-0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.713078  see above
  kinetic energy EKIN   =         8.901480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.56 K)
  nose potential ES     =       -10.539520
  nose kinetic   EPS    =         0.010818
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340299 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5669
    FEWALD:  cpu time    0.0242: real time    0.0246

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        804.45        794.73

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8588: real time    6.2226


--------------------------------------- Iteration   2176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1176
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4629: real time    1.4631
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6393: real time    1.6759

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1840030E-01  (-0.6161381E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0693675 magnetization 

  free energy =  -0.459731477851E+03  energy without entropy=  -0.459474290644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0613: real time    1.0616
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2726

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4000913E-05  (-0.3957768E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0693689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6204
  0.6204

  free energy =  -0.459731481852E+03  energy without entropy=  -0.459474298998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1126: real time    0.1325
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8274: real time    0.8276
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9682: real time    0.9876

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2675279E-07  (-0.8705345E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0693689 magnetization 

  free energy =  -0.459731481825E+03  energy without entropy=  -0.459474296488E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.87408  -623.98192  -626.25454     0.43388    -0.29651    -1.11311
  Hartree     4.94067     5.65878     3.98023     0.03632    -0.92972    -0.54941
  E(xc)    -439.87884  -439.82964  -439.91163    -0.01473     0.00560     0.04050
  Local      21.09291    20.64151    23.32114    -0.79963     2.18284     2.21493
  n-local   378.70842   378.70842   378.70842     0.00000     0.00000     0.00000
  augment    17.21485    17.21485    17.21485     0.00000     0.00000     0.00000
  Kinetic   623.55542   620.50316   623.62644    -0.19572    -0.09185    -0.73427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84786    11.00367    12.77341    -0.53988     0.87035    -0.14136
  in kB       2.77822     3.45515     4.01084    -0.16952     0.27329    -0.04439
  external pressure =        3.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      5.27 kB
  Total+kin.     4.731       5.295       5.794      -0.318       0.427      -0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.73148183 eV

  energy  without entropy=     -459.47429649  energy(sigma->0) =     -459.60288916
 
 d Force = 0.1840422E-01[ 0.154E-02, 0.353E-01]  d Energy = 0.1840429E-01-0.679E-07
 d Force = 0.5788156E-01[ 0.199E-01, 0.958E-01]  d Ewald  = 0.5789175E-01-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.731482  see above
  kinetic energy EKIN   =         8.862600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.36 K)
  nose potential ES     =       -10.476997
  nose kinetic   EPS    =         0.005830
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340048 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5714
    FEWALD:  cpu time    0.0243: real time    0.0246

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        804.77        795.08

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8449: real time    6.2052


--------------------------------------- Iteration   2177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0278
     EDDAV:  cpu time    1.4576: real time    1.4579
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6339: real time    1.6735

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.3064721E-01  (-0.6482097E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0692903 magnetization 

  free energy =  -0.459762129060E+03  energy without entropy=  -0.459505531334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.1057: real time    1.1059
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2964: real time    1.3141

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4209860E-05  (-0.4188113E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0692900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.459762133270E+03  energy without entropy=  -0.459505533969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8849: real time    0.8851
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0137: real time    1.0315

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.9799805E-08  (-0.8002443E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0692900 magnetization 

  free energy =  -0.459762133280E+03  energy without entropy=  -0.459505535440E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.93702  -623.97320  -626.27644     0.52091    -0.25216    -1.02460
  Hartree     4.92614     5.63085     3.97870     0.06412    -0.91040    -0.51248
  E(xc)    -439.87238  -439.82652  -439.90670    -0.01480     0.00479     0.04139
  Local      21.17195    20.64637    23.35784    -0.87090     2.11978     2.12351
  n-local   378.68618   378.68618   378.68618     0.00000     0.00000     0.00000
  augment    17.21424    17.21424    17.21424     0.00000     0.00000     0.00000
  Kinetic   623.56460   620.44415   623.63189    -0.21150    -0.08445    -0.77869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84222    10.91057    12.77421    -0.51217     0.87757    -0.15085
  in kB       2.77645     3.42591     4.01110    -0.16082     0.27556    -0.04737
  external pressure =        3.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      5.26 kB
  Total+kin.     4.718       5.268       5.790      -0.307       0.435      -0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.76213328 eV

  energy  without entropy=     -459.50553544  energy(sigma->0) =     -459.63383436
 
 d Force = 0.3062321E-01[ 0.137E-01, 0.476E-01]  d Energy = 0.3065145E-01-0.282E-04
 d Force = 0.7610709E-01[ 0.382E-01, 0.114E+00]  d Ewald  = 0.7611693E-01-0.984E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.762133  see above
  kinetic energy EKIN   =         8.853872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.09 K)
  nose potential ES     =       -10.434050
  nose kinetic   EPS    =         0.002290
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340022 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5824
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        804.77        795.39

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9410: real time    6.3263


--------------------------------------- Iteration   2178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4792: real time    1.4797
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6549: real time    1.6912

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.4245461E-01  (-0.6283270E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0691683 magnetization 

  free energy =  -0.459804587883E+03  energy without entropy=  -0.459548403990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1150
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0722: real time    1.0725
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3756858E-05  (-0.3713925E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0691657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.459804591640E+03  energy without entropy=  -0.459548409622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1106
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8514: real time    0.8516
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9727: real time    0.9915

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1189619E-07  (-0.7882911E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0691657 magnetization 

  free energy =  -0.459804591628E+03  energy without entropy=  -0.459548407566E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.99790  -623.98330  -626.29950     0.60278    -0.21211    -0.93069
  Hartree     4.91337     5.59675     3.97660     0.09201    -0.88907    -0.47458
  E(xc)    -439.86308  -439.82150  -439.89986    -0.01466     0.00409     0.04218
  Local      21.25004    20.67208    23.39865    -0.93698     2.05734     2.02780
  n-local   378.65801   378.65801   378.65801     0.00000     0.00000     0.00000
  augment    17.21324    17.21324    17.21324     0.00000     0.00000     0.00000
  Kinetic   623.56311   620.38899   623.62399    -0.22764    -0.07659    -0.82102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82530    10.81277    12.75963    -0.48449     0.88366    -0.15631
  in kB       2.77114     3.39520     4.00652    -0.15213     0.27747    -0.04908
  external pressure =        3.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      5.25 kB
  Total+kin.     4.706       5.246       5.786      -0.296       0.442      -0.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.80459163 eV

  energy  without entropy=     -459.54840757  energy(sigma->0) =     -459.67649960
 
 d Force = 0.4243638E-01[ 0.254E-01, 0.595E-01]  d Energy = 0.4245835E-01-0.220E-04
 d Force = 0.9402128E-01[ 0.560E-01, 0.132E+00]  d Ewald  = 0.9403048E-01-0.920E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.804592  see above
  kinetic energy EKIN   =         8.874921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.74 K)
  nose potential ES     =       -10.410895
  nose kinetic   EPS    =         0.000383
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340183 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5687
    FEWALD:  cpu time    0.0240: real time    0.0246

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        804.96        795.43

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8666: real time    6.2372


--------------------------------------- Iteration   2179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4297: real time    1.4302
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6061: real time    1.6435

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.5369723E-01  (-0.6076745E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0690050 magnetization 

  free energy =  -0.459858288869E+03  energy without entropy=  -0.459602336568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0604: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3644486E-05  (-0.3642711E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0689933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523

  free energy =  -0.459858292513E+03  energy without entropy=  -0.459602340054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1109
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8283: real time    0.8285
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9415: real time    0.9680

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2583056E-07  (-0.6577822E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0689933 magnetization 

  free energy =  -0.459858292539E+03  energy without entropy=  -0.459602340711E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.05585  -624.01277  -626.32334     0.67886    -0.17640    -0.83242
  Hartree     4.90261     5.55567     3.97384     0.11992    -0.86589    -0.43575
  E(xc)    -439.85147  -439.81454  -439.89119    -0.01429     0.00352     0.04281
  Local      21.32635    20.72003    23.44321    -0.99798     1.99636     1.92841
  n-local   378.61901   378.61901   378.61901     0.00000     0.00000     0.00000
  augment    17.21181    17.21181    17.21181     0.00000     0.00000     0.00000
  Kinetic   623.55039   620.33790   623.60338    -0.24386    -0.06853    -0.86110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79135    10.70562    12.72522    -0.45736     0.88906    -0.15805
  in kB       2.76048     3.36156     3.99571    -0.14361     0.27916    -0.04963
  external pressure =        3.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      5.24 kB
  Total+kin.     4.695       5.228       5.783      -0.287       0.448      -0.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.85829254 eV

  energy  without entropy=     -459.60234071  energy(sigma->0) =     -459.73031663
 
 d Force = 0.5370619E-01[ 0.365E-01, 0.709E-01]  d Energy = 0.5370091E-01 0.528E-05
 d Force = 0.1112608E+00[ 0.730E-01, 0.150E+00]  d Ewald  = 0.1112691E+00-0.828E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.858293  see above
  kinetic energy EKIN   =         8.924743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.29 K)
  nose potential ES     =       -10.407012
  nose kinetic   EPS    =         0.000055
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340506 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5693
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        805.43        795.86

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.7741: real time    6.1528


--------------------------------------- Iteration   2180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4776: real time    1.4779
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6532: real time    1.6932

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.6417389E-01  (-0.6305575E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0687865 magnetization 

  free energy =  -0.459922466402E+03  energy without entropy=  -0.459666557693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0825: real time    1.0828
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2712: real time    1.2928

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4864469E-05  (-0.4843750E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0687683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.6491

  free energy =  -0.459922471266E+03  energy without entropy=  -0.459666567972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9388: real time    0.9392
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0521: real time    1.0840

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3009791E-07  (-0.1017393E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0687683 magnetization 

  free energy =  -0.459922471296E+03  energy without entropy=  -0.459666564854E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.10993  -624.06194  -626.34756     0.74856    -0.14502    -0.73085
  Hartree     4.89371     5.50847     3.97055     0.14765    -0.84105    -0.39660
  E(xc)    -439.83839  -439.80569  -439.88081    -0.01373     0.00309     0.04334
  Local      21.40024    20.78971    23.49085    -1.05394     1.93767     1.82672
  n-local   378.57782   378.57782   378.57782     0.00000     0.00000     0.00000
  augment    17.20994    17.20994    17.20994     0.00000     0.00000     0.00000
  Kinetic   623.52636   620.29055   623.57151    -0.25963    -0.06049    -0.89913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74826    10.59736    12.68082    -0.43109     0.89419    -0.15651
  in kB       2.74695     3.32757     3.98177    -0.13536     0.28078    -0.04914
  external pressure =        3.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      5.23 kB
  Total+kin.     4.687       5.214       5.783      -0.279       0.454      -0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.92247130 eV

  energy  without entropy=     -459.66656485  energy(sigma->0) =     -459.79451808
 
 d Force = 0.6415707E-01[ 0.466E-01, 0.817E-01]  d Energy = 0.6417876E-01-0.217E-04
 d Force = 0.1274618E+00[ 0.889E-01, 0.166E+00]  d Ewald  = 0.1274689E+00-0.712E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1445: real time    0.3714


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.922471  see above
  kinetic energy EKIN   =         9.001570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.67 K)
  nose potential ES     =       -10.421170
  nose kinetic   EPS    =         0.001036
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341035 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.6184
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        804.49        796.05

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9610: real time    6.5784


--------------------------------------- Iteration   2181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1846
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5129: real time    1.5131
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6883: real time    1.7926

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.7359181E-01  (-0.6598374E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0685156 magnetization 

  free energy =  -0.459996063075E+03  energy without entropy=  -0.459740016974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5521064E-05  (-0.5499940E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0684988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6484
  0.6484

  free energy =  -0.459996068596E+03  energy without entropy=  -0.459740023197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1448
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8635: real time    0.8638
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9775: real time    1.0377

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4670255E-07  (-0.9149760E-07)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0684988 magnetization 

  free energy =  -0.459996068643E+03  energy without entropy=  -0.459740023556E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0624
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.15912  -624.13093  -626.37167     0.81139    -0.11796    -0.62706
  Hartree     4.88711     5.45452     3.96665     0.17520    -0.81462    -0.35715
  E(xc)    -439.82488  -439.79510  -439.86868    -0.01303     0.00280     0.04380
  Local      21.47051    20.88188    23.54105    -1.10523     1.88193     1.72331
  n-local   378.53007   378.53007   378.53007     0.00000     0.00000     0.00000
  augment    17.20770    17.20770    17.20770     0.00000     0.00000     0.00000
  Kinetic   623.49080   620.24751   623.52941    -0.27471    -0.05288    -0.93473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69069    10.48415    12.62303    -0.40638     0.89927    -0.15183
  in kB       2.72887     3.29202     3.96362    -0.12760     0.28237    -0.04768
  external pressure =        3.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      5.22 kB
  Total+kin.     4.679       5.205       5.785      -0.272       0.459      -0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.99606864 eV

  energy  without entropy=     -459.74002356  energy(sigma->0) =     -459.86804610
 
 d Force = 0.7360237E-01[ 0.558E-01, 0.914E-01]  d Energy = 0.7359735E-01 0.503E-05
 d Force = 0.1422844E+00[ 0.103E+00, 0.181E+00]  d Ewald  = 0.1422904E+00-0.597E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.996069  see above
  kinetic energy EKIN   =         9.102952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.82 K)
  nose potential ES     =       -10.451474
  nose kinetic   EPS    =         0.002891
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341699 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6088
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        804.34        796.56

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9086: real time    6.4617


--------------------------------------- Iteration   2182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5250: real time    1.5253
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7001: real time    1.7404

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.8188664E-01  (-0.6636717E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0682111 magnetization 

  free energy =  -0.460077955236E+03  energy without entropy=  -0.459821588825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0599: real time    1.0603
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2370: real time    1.2739

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5854084E-05  (-0.5814434E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0681871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166

  free energy =  -0.460077961090E+03  energy without entropy=  -0.459821599378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1116
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8835: real time    0.8837
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0065: real time    1.0238

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3643436E-07  (-0.1125822E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0681871 magnetization 

  free energy =  -0.460077961126E+03  energy without entropy=  -0.459821596210E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2282: real time    0.2286
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.20237  -624.21960  -626.39517     0.86688    -0.09519    -0.52218
  Hartree     4.88263     5.39504     3.96227     0.20239    -0.78681    -0.31802
  E(xc)    -439.81207  -439.78298  -439.85479    -0.01225     0.00262     0.04425
  Local      21.53648    20.99524    23.59286    -1.15205     1.82998     1.61960
  n-local   378.47657   378.47657   378.47657     0.00000     0.00000     0.00000
  augment    17.20512    17.20512    17.20512     0.00000     0.00000     0.00000
  Kinetic   623.44367   620.20872   623.47899    -0.28859    -0.04605    -0.96794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61854    10.36662    12.55434    -0.38361     0.90454    -0.14428
  in kB       2.70622     3.25511     3.94206    -0.12045     0.28403    -0.04530
  external pressure =        3.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.22 kB
  Total+kin.     4.672       5.199       5.788      -0.266       0.463      -0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.07796113 eV

  energy  without entropy=     -459.82159621  energy(sigma->0) =     -459.94977867
 
 d Force = 0.8186522E-01[ 0.636E-01, 0.100E+00]  d Energy = 0.8189248E-01-0.273E-04
 d Force = 0.1554168E+00[ 0.116E+00, 0.195E+00]  d Ewald  = 0.1554213E+00-0.452E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2090


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.077961  see above
  kinetic energy EKIN   =         9.225755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.64 K)
  nose potential ES     =       -10.495420
  nose kinetic   EPS    =         0.005088
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342539 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3770: real time    0.5814
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        804.06        796.64

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9311: real time    6.3487


--------------------------------------- Iteration   2183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5250: real time    1.5255
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7007: real time    1.7388

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.8874520E-01  (-0.6683536E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0678728 magnetization 

  free energy =  -0.460166706295E+03  energy without entropy=  -0.459909851999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1124
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0633: real time    1.0638
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2719

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5877418E-05  (-0.5846432E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0678511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.460166712172E+03  energy without entropy=  -0.459909857069E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9030: real time    0.9032
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0275: real time    1.0473

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.6409846E-07  (-0.1103496E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0678511 magnetization 

  free energy =  -0.460166712236E+03  energy without entropy=  -0.459909858394E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.23860  -624.32763  -626.41749     0.91470    -0.07668    -0.41737
  Hartree     4.88080     5.32963     3.95729     0.22917    -0.75777    -0.27935
  E(xc)    -439.80072  -439.76947  -439.83909    -0.01140     0.00257     0.04473
  Local      21.59678    21.12994    23.64562    -1.19483     1.78245     1.51630
  n-local   378.41142   378.41142   378.41142     0.00000     0.00000     0.00000
  augment    17.20234    17.20234    17.20234     0.00000     0.00000     0.00000
  Kinetic   623.38507   620.17492   623.42171    -0.30111    -0.04042    -0.99821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52561    10.23965    12.47030    -0.36347     0.91015    -0.13389
  in kB       2.67704     3.21524     3.91567    -0.11413     0.28579    -0.04204
  external pressure =        3.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.22 kB
  Total+kin.     4.662       5.194       5.791      -0.261       0.467      -0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.16671224 eV

  energy  without entropy=     -459.90985839  energy(sigma->0) =     -460.03828532
 
 d Force = 0.8876297E-01[ 0.701E-01, 0.107E+00]  d Energy = 0.8875111E-01 0.119E-04
 d Force = 0.1665742E+00[ 0.126E+00, 0.207E+00]  d Ewald  = 0.1665776E+00-0.341E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.166712  see above
  kinetic energy EKIN   =         9.366145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.00 K)
  nose potential ES     =       -10.549979
  nose kinetic   EPS    =         0.007090
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343457 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5797
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        804.65        796.95

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9701: real time    6.3632


--------------------------------------- Iteration   2184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5208: real time    1.5210
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6969: real time    1.7375

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.9423006E-01  (-0.7169297E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0675228 magnetization 

  free energy =  -0.460260942233E+03  energy without entropy=  -0.460003441028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.2804

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5889377E-05  (-0.5856905E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0674946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6884
  0.6884

  free energy =  -0.460260948123E+03  energy without entropy=  -0.460003451126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1114
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9176: real time    0.9178
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0588

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4345929E-07  (-0.1117072E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0674946 magnetization 

  free energy =  -0.460260948166E+03  energy without entropy=  -0.460003448891E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3358: real time    0.3359
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.26670  -624.45441  -626.43813     0.95458    -0.06237    -0.31380
  Hartree     4.88151     5.25957     3.95196     0.25549    -0.72765    -0.24178
  E(xc)    -439.79098  -439.75461  -439.82172    -0.01053     0.00270     0.04521
  Local      21.65057    21.28411    23.69816    -1.23415     1.73988     1.41493
  n-local   378.34478   378.34478   378.34478     0.00000     0.00000     0.00000
  augment    17.19941    17.19941    17.19941     0.00000     0.00000     0.00000
  Kinetic   623.31527   620.14616   623.35959    -0.31179    -0.03635    -1.02555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.42236    10.11353    12.38256    -0.34639     0.91620    -0.12098
  in kB       2.64462     3.17564     3.88812    -0.10877     0.28769    -0.03799
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.21 kB
  Total+kin.     4.653       5.191       5.796      -0.258       0.469      -0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.26094817 eV

  energy  without entropy=     -460.00344889  energy(sigma->0) =     -460.13219853
 
 d Force = 0.9423944E-01[ 0.751E-01, 0.113E+00]  d Energy = 0.9423593E-01 0.351E-05
 d Force = 0.1755175E+00[ 0.134E+00, 0.217E+00]  d Ewald  = 0.1755193E+00-0.181E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.260948  see above
  kinetic energy EKIN   =         9.519729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.77 K)
  nose potential ES     =       -10.611685
  nose kinetic   EPS    =         0.008430
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344473 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5840
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        804.80        796.99

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9849: real time    6.3817


--------------------------------------- Iteration   2185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5500: real time    1.5506
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7250: real time    1.7653

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9829337E-01  (-0.7078931E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0671487 magnetization 

  free energy =  -0.460359241492E+03  energy without entropy=  -0.460100959264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1099
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0615: real time    1.0621
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2444: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5242798E-05  (-0.5202231E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0671138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  0.5864

  free energy =  -0.460359246735E+03  energy without entropy=  -0.460100963545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1133
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8945: real time    0.8949
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0177: real time    1.0392

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2874140E-07  (-0.1047027E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0671138 magnetization 

  free energy =  -0.460359246764E+03  energy without entropy=  -0.460100965233E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.28563  -624.59911  -626.45657     0.98633    -0.05219    -0.21266
  Hartree     4.88514     5.18473     3.94614     0.28117    -0.69657    -0.20542
  E(xc)    -439.78222  -439.73835  -439.80312    -0.00968     0.00307     0.04557
  Local      21.69642    21.45708    23.74996    -1.27035     1.70253     1.31622
  n-local   378.26818   378.26818   378.26818     0.00000     0.00000     0.00000
  augment    17.19632    17.19632    17.19632     0.00000     0.00000     0.00000
  Kinetic   623.23438   620.12343   623.29360    -0.32056    -0.03417    -1.04930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.30110     9.98080    12.28302    -0.33309     0.92266    -0.10559
  in kB       2.60654     3.13397     3.85686    -0.10459     0.28972    -0.03316
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.21 kB
  Total+kin.     4.641       5.189       5.799      -0.256       0.470      -0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.35924676 eV

  energy  without entropy=     -460.10096523  energy(sigma->0) =     -460.23010600
 
 d Force = 0.9826640E-01[ 0.788E-01, 0.118E+00]  d Energy = 0.9829860E-01-0.322E-04
 d Force = 0.1820552E+00[ 0.140E+00, 0.224E+00]  d Ewald  = 0.1820555E+00-0.368E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.359247  see above
  kinetic energy EKIN   =         9.681612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.80 K)
  nose potential ES     =       -10.676748
  nose kinetic   EPS    =         0.008798
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345584 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.6332
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        804.57        797.81

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9835: real time    6.4187


--------------------------------------- Iteration   2186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5620: real time    1.5629
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7383: real time    1.7794

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1007226E+00  (-0.7667785E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667540 magnetization 

  free energy =  -0.460459969384E+03  energy without entropy=  -0.460200782407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0275
     EDDAV:  cpu time    1.0733: real time    1.0736
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2853

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6926055E-05  (-0.6889308E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.460459976310E+03  energy without entropy=  -0.460200794283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9175: real time    0.9177
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0459: real time    1.0625

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5649508E-07  (-0.1193213E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0667232 magnetization 

  free energy =  -0.460459976367E+03  energy without entropy=  -0.460200791280E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.29436  -624.76063  -626.47237     1.00990    -0.04605    -0.11515
  Hartree     4.89166     5.10643     3.94011     0.30610    -0.66461    -0.17094
  E(xc)    -439.77315  -439.72072  -439.78408    -0.00891     0.00375     0.04576
  Local      21.73325    21.64647    23.80005    -1.30407     1.67050     1.22166
  n-local   378.20414   378.20414   378.20414     0.00000     0.00000     0.00000
  augment    17.19319    17.19319    17.19319     0.00000     0.00000     0.00000
  Kinetic   623.14309   620.10737   623.22540    -0.32696    -0.03417    -1.06924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18633     9.86477    12.19495    -0.32394     0.92942    -0.08792
  in kB       2.57050     3.09753     3.82921    -0.10172     0.29184    -0.02761
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.21 kB
  Total+kin.     4.632       5.192       5.808      -0.255       0.469      -0.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45997637 eV

  energy  without entropy=     -460.20079128  energy(sigma->0) =     -460.33038382
 
 d Force = 0.1007102E+00[ 0.807E-01, 0.121E+00]  d Energy = 0.1007296E+00-0.194E-04
 d Force = 0.1860545E+00[ 0.143E+00, 0.229E+00]  d Ewald  = 0.1860533E+00 0.114E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2127


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.459976  see above
  kinetic energy EKIN   =         9.846351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.92 K)
  nose potential ES     =       -10.741173
  nose kinetic   EPS    =         0.008089
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346709 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5426
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        804.69        797.07

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0428: real time    6.3967


--------------------------------------- Iteration   2187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.6013: real time    1.6016
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7774: real time    1.8158

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1015759E+00  (-0.8550680E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0663624 magnetization 

  free energy =  -0.460561552217E+03  energy without entropy=  -0.460301364177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8600705E-05  (-0.8564341E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0663326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.460561560818E+03  energy without entropy=  -0.460301372655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9846: real time    0.9848
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1098: real time    1.1229

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7760718E-07  (-0.1441568E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0663326 magnetization 

  free energy =  -0.460561560896E+03  energy without entropy=  -0.460301374124E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.29199  -624.93764  -626.48518     1.02531    -0.04381    -0.02246
  Hartree     4.90131     5.02479     3.93382     0.33029    -0.63183    -0.13851
  E(xc)    -439.76232  -439.70202  -439.76552    -0.00821     0.00474     0.04574
  Local      21.75985    21.85086    23.84791    -1.33596     1.64363     1.13200
  n-local   378.13241   378.13241   378.13241     0.00000     0.00000     0.00000
  augment    17.19005    17.19005    17.19005     0.00000     0.00000     0.00000
  Kinetic   623.04192   620.09923   623.15602    -0.33090    -0.03652    -1.08482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05974     9.74620    12.09802    -0.31947     0.93621    -0.06804
  in kB       2.53076     3.06030     3.79877    -0.10031     0.29397    -0.02137
  external pressure =        3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.21 kB
  Total+kin.     4.621       5.193       5.814      -0.256       0.467      -0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56156090 eV

  energy  without entropy=     -460.30137412  energy(sigma->0) =     -460.43146751
 
 d Force = 0.1015955E+00[ 0.812E-01, 0.122E+00]  d Energy = 0.1015845E+00 0.110E-04
 d Force = 0.1874407E+00[ 0.144E+00, 0.231E+00]  d Ewald  = 0.1874381E+00 0.259E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1932


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.561561  see above
  kinetic energy EKIN   =        10.008226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.95 K)
  nose potential ES     =       -10.800897
  nose kinetic   EPS    =         0.006438
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347793 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3780: real time    0.5608
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6406.52 KBytes
  max/ min on nodes  :        804.65        797.46

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1275: real time    6.4735


--------------------------------------- Iteration   2188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6053: real time    1.6055
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7810: real time    1.8150

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1009593E+00  (-0.9259913E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0659709 magnetization 

  free energy =  -0.460662520087E+03  energy without entropy=  -0.460401252650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1148
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0733: real time    1.0736
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2660: real time    1.2826

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8684468E-05  (-0.8670270E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0659382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6781
  0.6781

  free energy =  -0.460662528771E+03  energy without entropy=  -0.460401265117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9857: real time    0.9859
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1130: real time    1.1304

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9028463E-07  (-0.1323053E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0659382 magnetization 

  free energy =  -0.460662528861E+03  energy without entropy=  -0.460401263394E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.27773  -625.12856  -626.49471     1.03272    -0.04530     0.06427
  Hartree     4.91404     4.94120     3.92748     0.35367    -0.59825    -0.10875
  E(xc)    -439.74863  -439.68281  -439.74829    -0.00759     0.00602     0.04560
  Local      21.77543    22.06732    23.89277    -1.36678     1.62154     1.04865
  n-local   378.06155   378.06155   378.06155     0.00000     0.00000     0.00000
  augment    17.18687    17.18687    17.18687     0.00000     0.00000     0.00000
  Kinetic   622.93149   620.09977   623.08673    -0.33190    -0.04139    -1.09586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93153     9.63383    12.00089    -0.31988     0.94262    -0.04609
  in kB       2.49050     3.02502     3.76827    -0.10044     0.29598    -0.01447
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.21 kB
  Total+kin.     4.609       5.194       5.819      -0.258       0.462      -0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66252886 eV

  energy  without entropy=     -460.40126339  energy(sigma->0) =     -460.53189613
 
 d Force = 0.1009714E+00[ 0.801E-01, 0.122E+00]  d Energy = 0.1009680E+00 0.347E-05
 d Force = 0.1862127E+00[ 0.142E+00, 0.230E+00]  d Ewald  = 0.1862084E+00 0.434E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.662529  see above
  kinetic energy EKIN   =        10.161402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.71 K)
  nose potential ES     =       -10.851925
  nose kinetic   EPS    =         0.004213
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348839 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5788
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6405.90 KBytes
  max/ min on nodes  :        805.00        797.11

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1522: real time    6.5132


--------------------------------------- Iteration   2189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.6216: real time    1.6218
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7985: real time    1.8371

 eigenvalue-minimisations  :   932
 total energy-change (2. order) :-0.9879551E-01  (-0.9479822E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0655755 magnetization 

  free energy =  -0.460761324277E+03  energy without entropy=  -0.460498928802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1121
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0490: real time    1.0492
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2378: real time    1.2556

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8861422E-05  (-0.8823057E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0655481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6314
  0.6314

  free energy =  -0.460761333138E+03  energy without entropy=  -0.460498936004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1061
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0013: real time    1.0016
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1241: real time    1.1375

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.8010193E-07  (-0.1595177E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0655481 magnetization 

  free energy =  -0.460761333218E+03  energy without entropy=  -0.460498938255E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1253: real time    0.1253
    FORCOR:  cpu time    0.2951: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.25101  -625.33160  -626.50083     1.03243    -0.05029     0.14390
  Hartree     4.93012     4.85609     3.92085     0.37614    -0.56394    -0.08182
  E(xc)    -439.73162  -439.66398  -439.73274    -0.00708     0.00753     0.04536
  Local      21.77921    22.29360    23.93436    -1.39699     1.60352     0.97222
  n-local   377.98820   377.98820   377.98820     0.00000     0.00000     0.00000
  augment    17.18371    17.18371    17.18371     0.00000     0.00000     0.00000
  Kinetic   622.81233   620.11068   623.01821    -0.33001    -0.04867    -1.10176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79943     9.52520    11.90027    -0.32550     0.94815    -0.02209
  in kB       2.44902     2.99091     3.73668    -0.10221     0.29772    -0.00694
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.20 kB
  Total+kin.     4.594       5.193       5.820      -0.261       0.456      -0.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76133322 eV

  energy  without entropy=     -460.49893826  energy(sigma->0) =     -460.63013574
 
 d Force = 0.9880983E-01[ 0.776E-01, 0.120E+00]  d Energy = 0.9880436E-01 0.547E-05
 d Force = 0.1824268E+00[ 0.138E+00, 0.227E+00]  d Ewald  = 0.1824214E+00 0.542E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1947


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.761333  see above
  kinetic energy EKIN   =        10.300048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.02 K)
  nose potential ES     =       -10.890480
  nose kinetic   EPS    =         0.001968
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349797 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3797: real time    0.5812
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6405.00 KBytes
  max/ min on nodes  :        804.49        796.76

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1516: real time    6.5216


--------------------------------------- Iteration   2190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5635: real time    1.5638
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7387: real time    1.7804

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9519836E-01  (-0.9776493E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0651962 magnetization 

  free energy =  -0.460856531500E+03  energy without entropy=  -0.460592973930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0859: real time    1.0861
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2926

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8250118E-05  (-0.8212834E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0651716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583

  free energy =  -0.460856539750E+03  energy without entropy=  -0.460592984626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9624: real time    0.9626
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0885: real time    1.1011

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7743029E-07  (-0.1574498E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0651716 magnetization 

  free energy =  -0.460856539827E+03  energy without entropy=  -0.460592983096E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.21144  -625.54474  -626.50348     1.02482    -0.05852     0.21539
  Hartree     4.94927     4.77086     3.91424     0.39756    -0.52883    -0.05824
  E(xc)    -439.71172  -439.64647  -439.71849    -0.00672     0.00923     0.04503
  Local      21.77130    22.52646    23.97166    -1.42721     1.58859     0.90393
  n-local   377.91742   377.91742   377.91742     0.00000     0.00000     0.00000
  augment    17.18065    17.18065    17.18065     0.00000     0.00000     0.00000
  Kinetic   622.68473   620.13299   622.95180    -0.32471    -0.05832    -1.10241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.66872     9.42567    11.80231    -0.33626     0.95215     0.00370
  in kB       2.40797     2.95966     3.70592    -0.10559     0.29897     0.00116
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.20 kB
  Total+kin.     4.576       5.190       5.819      -0.265       0.447      -0.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85653983 eV

  energy  without entropy=     -460.59298310  energy(sigma->0) =     -460.72476146
 
 d Force = 0.9520084E-01[ 0.736E-01, 0.117E+00]  d Energy = 0.9520661E-01-0.577E-05
 d Force = 0.1762431E+00[ 0.131E+00, 0.222E+00]  d Ewald  = 0.1762363E+00 0.683E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.856540  see above
  kinetic energy EKIN   =        10.418664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.70 K)
  nose potential ES     =       -10.913141
  nose kinetic   EPS    =         0.000369
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350648 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3796: real time    0.5906
    FEWALD:  cpu time    0.0242: real time    0.0247

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        804.61        796.84

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0820: real time    6.4780


--------------------------------------- Iteration   2191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5906: real time    1.5913
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7665: real time    1.8067

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9032153E-01  (-0.1059905E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0648378 magnetization 

  free energy =  -0.460946861276E+03  energy without entropy=  -0.460682130075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8632253E-05  (-0.8562079E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0648148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.6230

  free energy =  -0.460946869908E+03  energy without entropy=  -0.460682137418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1116
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0745: real time    1.0748
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2009: real time    1.2163

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4906178E-07  (-0.1819753E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0648148 magnetization 

  free energy =  -0.460946869957E+03  energy without entropy=  -0.460682139139E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.15894  -625.76583  -626.50279     1.01042    -0.06965     0.27777
  Hartree     4.97141     4.68608     3.90746     0.41793    -0.49288    -0.03813
  E(xc)    -439.69029  -439.63115  -439.70465    -0.00655     0.01108     0.04458
  Local      21.75206    22.76322    24.00439    -1.45797     1.57542     0.84431
  n-local   377.84965   377.84965   377.84965     0.00000     0.00000     0.00000
  augment    17.17776    17.17776    17.17776     0.00000     0.00000     0.00000
  Kinetic   622.54890   620.16815   622.88821    -0.31608    -0.07002    -1.09743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53905     9.33639    11.70854    -0.35225     0.95395     0.03109
  in kB       2.36726     2.93162     3.67647    -0.11061     0.29954     0.00976
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.18 kB
  Total+kin.     4.556       5.185       5.815      -0.269       0.436      -0.061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94686996 eV

  energy  without entropy=     -460.68213914  energy(sigma->0) =     -460.81450455
 
 d Force = 0.9031151E-01[ 0.685E-01, 0.112E+00]  d Energy = 0.9033013E-01-0.186E-04
 d Force = 0.1678875E+00[ 0.122E+00, 0.214E+00]  d Ewald  = 0.1678799E+00 0.761E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.946870  see above
  kinetic energy EKIN   =        10.512396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.61 K)
  nose potential ES     =       -10.916983
  nose kinetic   EPS    =         0.000095
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351362 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.5850
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        805.16        796.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.2215: real time    6.6079


--------------------------------------- Iteration   2192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5743: real time    1.5749
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7501: real time    1.7940

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.8433371E-01  (-0.1181290E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0644984 magnetization 

  free energy =  -0.461031203614E+03  energy without entropy=  -0.460765300031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9234043E-05  (-0.9212969E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0644793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.461031212848E+03  energy without entropy=  -0.460765313146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1101
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9484: real time    0.9486
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0735: real time    1.0882

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1009375E-06  (-0.1600623E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0644793 magnetization 

  free energy =  -0.461031212949E+03  energy without entropy=  -0.460765312126E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0664
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.09369  -625.99256  -626.49894     0.98988    -0.08330     0.33017
  Hartree     4.99630     4.60300     3.90062     0.43712    -0.45611    -0.02196
  E(xc)    -439.66924  -439.61857  -439.69033    -0.00657     0.01299     0.04404
  Local      21.72209    23.00048    24.03209    -1.48973     1.56276     0.79439
  n-local   377.78738   377.78738   377.78738     0.00000     0.00000     0.00000
  augment    17.17504    17.17504    17.17504     0.00000     0.00000     0.00000
  Kinetic   622.40560   620.21693   622.82819    -0.30378    -0.08356    -1.08692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41198     9.26022    11.62257    -0.37308     0.95279     0.05971
  in kB       2.32736     2.90770     3.64948    -0.11715     0.29918     0.01875
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.17 kB
  Total+kin.     4.532       5.176       5.807      -0.275       0.423      -0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03121295 eV

  energy  without entropy=     -460.76531213  energy(sigma->0) =     -460.89826254
 
 d Force = 0.8436863E-01[ 0.624E-01, 0.106E+00]  d Energy = 0.8434299E-01 0.256E-04
 d Force = 0.1576431E+00[ 0.111E+00, 0.204E+00]  d Ewald  = 0.1576343E+00 0.876E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.031213  see above
  kinetic energy EKIN   =        10.577330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.63 K)
  nose potential ES     =       -10.899695
  nose kinetic   EPS    =         0.001725
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351853 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3788: real time    0.5644
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.69 KBytes
  max/ min on nodes  :        804.84        796.45

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0786: real time    6.4400


--------------------------------------- Iteration   2193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5836: real time    1.5839
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7604: real time    1.7964

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7749802E-01  (-0.1221689E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641792 magnetization 

  free energy =  -0.461108710865E+03  energy without entropy=  -0.460841658971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1084
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0608: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2637

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1297004E-04  (-0.1292879E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6377
  0.6377

  free energy =  -0.461108723835E+03  energy without entropy=  -0.460841672629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1096
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0404: real time    1.0410
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1574: real time    1.1800

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1029953E-06  (-0.2258626E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0641635 magnetization 

  free energy =  -0.461108723938E+03  energy without entropy=  -0.460841673940E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2960: real time    0.2961
    FORHAR:  cpu time    0.2285: real time    0.2287
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.01618  -626.22258  -626.49228     0.96395    -0.09902     0.37187
  Hartree     5.02367     4.52213     3.89356     0.45510    -0.41843    -0.00984
  E(xc)    -439.65039  -439.60880  -439.67509    -0.00678     0.01490     0.04345
  Local      21.68237    23.23534    24.05486    -1.52273     1.54893     0.75448
  n-local   377.73308   377.73308   377.73308     0.00000     0.00000     0.00000
  augment    17.17248    17.17248    17.17248     0.00000     0.00000     0.00000
  Kinetic   622.25521   620.28037   622.77189    -0.28799    -0.09849    -1.07067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.28875     9.20052    11.54701    -0.39845     0.94789     0.08929
  in kB       2.28866     2.88896     3.62576    -0.12511     0.29764     0.02804
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.15 kB
  Total+kin.     4.503       5.165       5.796      -0.280       0.407      -0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10872394 eV

  energy  without entropy=     -460.84167394  energy(sigma->0) =     -460.97519894
 
 d Force = 0.7753132E-01[ 0.555E-01, 0.996E-01]  d Energy = 0.7751099E-01 0.203E-04
 d Force = 0.1458687E+00[ 0.994E-01, 0.192E+00]  d Ewald  = 0.1458589E+00 0.980E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.108724  see above
  kinetic energy EKIN   =        10.610612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.67 K)
  nose potential ES     =       -10.859676
  nose kinetic   EPS    =         0.005637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352150 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3800: real time    0.5630
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        804.30        795.62

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    6.1645: real time    6.5157


--------------------------------------- Iteration   2194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5771: real time    1.5775
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7534: real time    1.7945

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6995220E-01  (-0.1085618E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0638857 magnetization 

  free energy =  -0.461178676033E+03  energy without entropy=  -0.460910508875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1108
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0501: real time    1.0504
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2578

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8527257E-05  (-0.8527248E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0638730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7359
  0.7359

  free energy =  -0.461178684560E+03  energy without entropy=  -0.460910519022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0395: real time    1.0398
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1527: real time    1.1821

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9648738E-07  (-0.1661834E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0638730 magnetization 

  free energy =  -0.461178684657E+03  energy without entropy=  -0.460910518681E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.92720  -626.45351  -626.48329     0.93347    -0.11634     0.40228
  Hartree     5.05310     4.44457     3.88652     0.47159    -0.37975    -0.00184
  E(xc)    -439.63480  -439.60148  -439.65927    -0.00718     0.01677     0.04280
  Local      21.63423    23.46437    24.07261    -1.55693     1.53221     0.72497
  n-local   377.67969   377.67969   377.67969     0.00000     0.00000     0.00000
  augment    17.17012    17.17012    17.17012     0.00000     0.00000     0.00000
  Kinetic   622.09851   620.35906   622.71940    -0.26845    -0.11428    -1.04892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.16216     9.15132    11.47429    -0.42750     0.93862     0.11928
  in kB       2.24891     2.87351     3.60292    -0.13424     0.29472     0.03745
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.13 kB
  Total+kin.     4.468       5.150       5.779      -0.286       0.389      -0.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17868466 eV

  energy  without entropy=     -460.91051868  energy(sigma->0) =     -461.04460167
 
 d Force = 0.6995245E-01[ 0.478E-01, 0.921E-01]  d Energy = 0.6996072E-01-0.827E-05
 d Force = 0.1329653E+00[ 0.865E-01, 0.179E+00]  d Ewald  = 0.1329551E+00 0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2344


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.178685  see above
  kinetic energy EKIN   =        10.610592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.67 K)
  nose potential ES     =       -10.796103
  nose kinetic   EPS    =         0.011929
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352267 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3792: real time    0.6112
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.59        795.74

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time    6.1323: real time    6.6023


--------------------------------------- Iteration   2195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1262
    SETDIJ:  cpu time    0.0275: real time    0.0279
     EDDAV:  cpu time    1.5723: real time    1.5726
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7494: real time    1.7955

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.6186722E-01  (-0.1122277E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636225 magnetization 

  free energy =  -0.461240551776E+03  energy without entropy=  -0.460971312552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1271
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0706: real time    1.0709
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2682: real time    1.2938

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8586218E-05  (-0.8532484E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  0.7056

  free energy =  -0.461240560362E+03  energy without entropy=  -0.460971320653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1240
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9325: real time    0.9328
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0661: real time    1.0857

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.2812294E-07  (-0.1673505E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636222 magnetization 

  free energy =  -0.461240560390E+03  energy without entropy=  -0.460971321387E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0410: real time    0.0410
    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    32.08851    32.08851    32.08851
  Ewald    -628.82785  -626.68299  -626.47250     0.89937    -0.13473     0.42096
  Hartree     5.08420     4.37103     3.87888     0.48662    -0.34002     0.00197
  E(xc)    -439.62239  -439.59603  -439.64382    -0.00776     0.01863     0.04203
  Local      21.57902    23.68461    24.08656    -1.59242     1.51079     0.70595
  n-local   377.63213   377.63213   377.63213     0.00000     0.00000     0.00000
  augment    17.16807    17.16807    17.16807     0.00000     0.00000     0.00000
  Kinetic   621.93635   620.45360   622.67046    -0.24562    -0.13028    -1.02164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.03805     9.11894    11.40829    -0.45981     0.92439     0.14927
  in kB       2.20994     2.86334     3.58220    -0.14438     0.29026     0.04687
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.11 kB
  Total+kin.     4.428       5.132       5.757      -0.292       0.368      -0.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24056039 eV

  energy  without entropy=     -460.97132139  energy(sigma->0) =     -461.10594089
 
 d Force = 0.6190866E-01[ 0.398E-01, 0.840E-01]  d Energy = 0.6187573E-01 0.329E-04
 d Force = 0.1193440E+00[ 0.730E-01, 0.166E+00]  d Ewald  = 0.1193335E+00 0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.240560  see above
  kinetic energy EKIN   =        10.577032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.62 K)
  nose potential ES     =       -10.708979
  nose kinetic   EPS    =         0.020380
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352128 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3808: real time    0.6114
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.93        796.05

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.1290: real time    6.5576


--------------------------------------- Iteration   2196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4960: real time    1.4965
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6719: real time    1.7110

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.5371719E-01  (-0.1283869E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634105 magnetization 

  free energy =  -0.461294277553E+03  energy without entropy=  -0.461024012247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0728: real time    1.0731
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2660: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4539739E-05  (-0.4542042E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374

  free energy =  -0.461294282093E+03  energy without entropy=  -0.461024019255E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5778: real time    0.6102
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8169: real time    0.8173
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.4231: real time    1.4565

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1463377E-07  (-0.8593126E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634063 magnetization 

  free energy =  -0.461294282108E+03  energy without entropy=  -0.461024018922E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.71951  -626.90874  -626.46052     0.86259    -0.15367     0.42766
  Hartree     5.11627     4.30211     3.87111     0.50022    -0.29902     0.00151
  E(xc)    -439.61219  -439.59191  -439.63009    -0.00850     0.02046     0.04112
  Local      21.51827    23.89350    24.09697    -1.62930     1.48281     0.69764
  n-local   377.59187   377.59187   377.59187     0.00000     0.00000     0.00000
  augment    17.16629    17.16629    17.16629     0.00000     0.00000     0.00000
  Kinetic   621.77026   620.56330   622.62451    -0.21948    -0.14599    -0.98929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.91977     9.10492    11.34864    -0.49447     0.90459     0.17864
  in kB       2.17280     2.85894     3.56347    -0.15526     0.28404     0.05609
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.07 kB
  Total+kin.     4.384       5.111       5.730      -0.298       0.346      -0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29428211 eV

  energy  without entropy=     -461.02401892  energy(sigma->0) =     -461.15915051
 
 d Force = 0.5375510E-01[ 0.319E-01, 0.757E-01]  d Energy = 0.5372172E-01 0.334E-04
 d Force = 0.1054466E+00[ 0.593E-01, 0.152E+00]  d Ewald  = 0.1054354E+00 0.111E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.294282  see above
  kinetic energy EKIN   =        10.511177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.58 K)
  nose potential ES     =       -10.599131
  nose kinetic   EPS    =         0.030456
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351780 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3796: real time    0.5769
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        802.97        796.68

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.3643: real time    6.7635


--------------------------------------- Iteration   2197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4345: real time    1.4348
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6112: real time    1.6510

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.4576504E-01  (-0.1208942E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632120 magnetization 

  free energy =  -0.461340047134E+03  energy without entropy=  -0.461068816765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5537: real time    0.5705
    SETDIJ:  cpu time    0.0266: real time    0.0273
     EDDAV:  cpu time    1.0938: real time    1.0940
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7409: real time    1.7593

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3535230E-05  (-0.3507465E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6731
  0.6731

  free energy =  -0.461340050669E+03  energy without entropy=  -0.461068820834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.7134
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9065: real time    0.9067
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0321: real time    1.6494

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2559000E-07  (-0.8487607E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632071 magnetization 

  free energy =  -0.461340050644E+03  energy without entropy=  -0.461068821355E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.60377  -627.12866  -626.44803     0.82412    -0.17258     0.42229
  Hartree     5.14890     4.23846     3.86250     0.51209    -0.25676    -0.00317
  E(xc)    -439.60274  -439.58886  -439.61933    -0.00934     0.02214     0.04011
  Local      21.45342    24.08852    24.10558    -1.66696     1.44659     0.69973
  n-local   377.55627   377.55627   377.55627     0.00000     0.00000     0.00000
  augment    17.16463    17.16463    17.16463     0.00000     0.00000     0.00000
  Kinetic   621.60132   620.68723   622.58069    -0.19059    -0.16067    -0.95202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.80655     9.10610    11.29082    -0.53067     0.87873     0.20693
  in kB       2.13725     2.85931     3.54531    -0.16663     0.27592     0.06498
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.04 kB
  Total+kin.     4.335       5.089       5.696      -0.303       0.322       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34005064 eV

  energy  without entropy=     -461.06882135  energy(sigma->0) =     -461.20443600
 
 d Force = 0.4576905E-01[ 0.242E-01, 0.674E-01]  d Energy = 0.4576854E-01 0.518E-06
 d Force = 0.9169953E-01[ 0.460E-01, 0.137E+00]  d Ewald  = 0.9168820E-01 0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.340051  see above
  kinetic energy EKIN   =        10.415596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.61 K)
  nose potential ES     =       -10.468181
  nose kinetic   EPS    =         0.041364
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351273 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3779: real time    0.5762
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        803.75        797.03

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.3639: real time    7.6932


--------------------------------------- Iteration   2198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0274: real time    0.0278
     EDDAV:  cpu time    1.5617: real time    1.5619
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7386: real time    1.7769

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3802210E-01  (-0.1065034E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0630242 magnetization 

  free energy =  -0.461378072766E+03  energy without entropy=  -0.461105942073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2068: real time    0.5240
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0609: real time    1.0613
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3607: real time    1.6788

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6707359E-05  (-0.6695281E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0630302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  0.7060

  free energy =  -0.461378079474E+03  energy without entropy=  -0.461105948983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8620: real time    0.8622
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9910: real time    1.0111

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4449839E-07  (-0.1161385E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0630302 magnetization 

  free energy =  -0.461378079518E+03  energy without entropy=  -0.461105949006E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.48243  -627.34081  -626.43569     0.78493    -0.19091     0.40491
  Hartree     5.18131     4.18047     3.85354     0.52226    -0.21310    -0.01182
  E(xc)    -439.59265  -439.58669  -439.61228    -0.01026     0.02359     0.03906
  Local      21.38643    24.26791    24.11259    -1.70516     1.40050     0.71175
  n-local   377.52827   377.52827   377.52827     0.00000     0.00000     0.00000
  augment    17.16318    17.16318    17.16318     0.00000     0.00000     0.00000
  Kinetic   621.43126   620.82391   622.53865    -0.15906    -0.17383    -0.91042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.70387     9.12474    11.23677    -0.56729     0.84625     0.23349
  in kB       2.10501     2.86516     3.52834    -0.17813     0.26572     0.07332
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.00 kB
  Total+kin.     4.285       5.065       5.658      -0.307       0.296       0.017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37807952 eV

  energy  without entropy=     -461.10594901  energy(sigma->0) =     -461.24201426
 
 d Force = 0.3804842E-01[ 0.166E-01, 0.595E-01]  d Energy = 0.3802887E-01 0.195E-04
 d Force = 0.7848739E-01[ 0.333E-01, 0.124E+00]  d Ewald  = 0.7847595E-01 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.378080  see above
  kinetic energy EKIN   =        10.293849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.82 K)
  nose potential ES     =       -10.318488
  nose kinetic   EPS    =         0.052146
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350574 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3797: real time    0.6608
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        802.93        797.34

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.0825: real time    6.8493


--------------------------------------- Iteration   2199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5511: real time    1.5516
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7263: real time    1.7673

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3070254E-01  (-0.1015224E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628742 magnetization 

  free energy =  -0.461408782009E+03  energy without entropy=  -0.461135823134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1059: real time    0.1266
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0688: real time    1.0694
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2672: real time    1.2904

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6064548E-05  (-0.6015552E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.461408788073E+03  energy without entropy=  -0.461135828872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1861: real time    0.3387
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8888: real time    0.8891
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1032: real time    1.2567

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.7359631E-08  (-0.1197835E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628869 magnetization 

  free energy =  -0.461408788081E+03  energy without entropy=  -0.461135829573E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0612
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2260: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.35742  -627.54344  -626.42421     0.74598    -0.20814     0.37578
  Hartree     5.21285     4.12846     3.84381     0.53058    -0.16804    -0.02428
  E(xc)    -439.58119  -439.58531  -439.60902    -0.01124     0.02477     0.03800
  Local      21.31928    24.43012    24.11929    -1.74319     1.34316     0.73309
  n-local   377.50511   377.50511   377.50511     0.00000     0.00000     0.00000
  augment    17.16204    17.16204    17.16204     0.00000     0.00000     0.00000
  Kinetic   621.26132   620.97173   622.49806    -0.12564    -0.18492    -0.86471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.61050     9.15723    11.18358    -0.60352     0.80682     0.25788
  in kB       2.07570     2.87536     3.51164    -0.18950     0.25334     0.08098
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.96 kB
  Total+kin.     4.233       5.041       5.615      -0.311       0.269       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40878808 eV

  energy  without entropy=     -461.13582957  energy(sigma->0) =     -461.27230883
 
 d Force = 0.3069031E-01[ 0.957E-02, 0.518E-01]  d Energy = 0.3070856E-01-0.183E-04
 d Force = 0.6615604E-01[ 0.216E-01, 0.111E+00]  d Ewald  = 0.6614409E-01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.408788  see above
  kinetic energy EKIN   =        10.150285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.36 K)
  nose potential ES     =       -10.153054
  nose kinetic   EPS    =         0.061792
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349766 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3748: real time    0.5882
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        802.93        797.54

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.0799: real time    6.6360


--------------------------------------- Iteration   2200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.2690: real time    1.2693
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4455: real time    1.4864

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.2398253E-01  (-0.1021670E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0627696 magnetization 

  free energy =  -0.461432770602E+03  energy without entropy=  -0.461159065319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1056: real time    0.1233
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1274: real time    1.1278
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3257: real time    1.3447

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.3319808E-05  (-0.3314706E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0627843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  0.7289

  free energy =  -0.461432773922E+03  energy without entropy=  -0.461159067561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8301: real time    0.8307
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9561: real time    0.9725

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1916760E-08  (-0.7546927E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0627843 magnetization 

  free energy =  -0.461432773920E+03  energy without entropy=  -0.461159068467E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.23072  -627.73505  -626.41427     0.70817    -0.22377     0.33529
  Hartree     5.24288     4.08248     3.83361     0.53701    -0.12153    -0.04033
  E(xc)    -439.56839  -439.58453  -439.60902    -0.01234     0.02570     0.03688
  Local      21.25410    24.57429    24.12600    -1.78048     1.27339     0.76309
  n-local   377.48354   377.48354   377.48354     0.00000     0.00000     0.00000
  augment    17.16125    17.16125    17.16125     0.00000     0.00000     0.00000
  Kinetic   621.09307   621.12842   622.45886    -0.09061    -0.19363    -0.81564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.52423     9.19890    11.12848    -0.63825     0.76017     0.27929
  in kB       2.04861     2.88845     3.49434    -0.20041     0.23869     0.08770
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.92 kB
  Total+kin.     4.180       5.015       5.566      -0.314       0.240       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43277392 eV

  energy  without entropy=     -461.15906847  energy(sigma->0) =     -461.29592119
 
 d Force = 0.2401238E-01[ 0.334E-02, 0.447E-01]  d Energy = 0.2398584E-01 0.265E-04
 d Force = 0.5499734E-01[ 0.112E-01, 0.988E-01]  d Ewald  = 0.5498566E-01 0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.432774  see above
  kinetic energy EKIN   =         9.990033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.39 K)
  nose potential ES     =        -9.975420
  nose kinetic   EPS    =         0.069363
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348799 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3796: real time    0.5845
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        802.73        797.46

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    5.7079: real time    6.1564


--------------------------------------- Iteration   2201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1241
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5641: real time    1.5644
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7403: real time    1.7836

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1817751E-01  (-0.1124116E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627001 magnetization 

  free energy =  -0.461450951434E+03  energy without entropy=  -0.461176591564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0498: real time    1.0500
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2602

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6366333E-05  (-0.6330151E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  0.5912

  free energy =  -0.461450957800E+03  energy without entropy=  -0.461176595583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0274
     EDDAV:  cpu time    0.8869: real time    0.8871
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0179: real time    1.0358

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5502898E-08  (-0.1322234E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627048 magnetization 

  free energy =  -0.461450957805E+03  energy without entropy=  -0.461176596914E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.10435  -627.91441  -626.40650     0.67236    -0.23733     0.28397
  Hartree     5.27079     4.04284     3.82235     0.54142    -0.07349    -0.05974
  E(xc)    -439.55496  -439.58406  -439.61142    -0.01359     0.02637     0.03561
  Local      21.19311    24.69927    24.13395    -1.81615     1.19021     0.80095
  n-local   377.47282   377.47282   377.47282     0.00000     0.00000     0.00000
  augment    17.16066    17.16066    17.16066     0.00000     0.00000     0.00000
  Kinetic   620.92722   621.29179   622.42053    -0.05476    -0.19958    -0.76356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.45379     9.25741    11.08089    -0.67072     0.70618     0.29721
  in kB       2.02649     2.90682     3.47940    -0.21060     0.22174     0.09332
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.88 kB
  Total+kin.     4.129       4.991       5.517      -0.316       0.211       0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45095781 eV

  energy  without entropy=     -461.17659691  energy(sigma->0) =     -461.31377736
 
 d Force = 0.1820396E-01[-0.203E-02, 0.384E-01]  d Energy = 0.1818389E-01 0.201E-04
 d Force = 0.4522764E-01[ 0.221E-02, 0.882E-01]  d Ewald  = 0.4521626E-01 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.450958  see above
  kinetic energy EKIN   =         9.818636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.06 K)
  nose potential ES     =        -9.789540
  nose kinetic   EPS    =         0.074106
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347755 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3791: real time    0.6031
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        802.62        797.70

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    5.9845: real time    6.4013


--------------------------------------- Iteration   2202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5408: real time    1.5411
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7168: real time    1.7560

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1334121E-01  (-0.1234895E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626253 magnetization 

  free energy =  -0.461464299011E+03  energy without entropy=  -0.461189385492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1125
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5249289E-05  (-0.5247270E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7428
  0.7428

  free energy =  -0.461464304260E+03  energy without entropy=  -0.461189389924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8401: real time    0.8404
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9665: real time    0.9828

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2115894E-07  (-0.9303291E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626327 magnetization 

  free energy =  -0.461464304281E+03  energy without entropy=  -0.461189390177E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2277: real time    0.2290
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.98025  -628.08049  -626.40148     0.63934    -0.24842     0.22248
  Hartree     5.29601     4.00951     3.81038     0.54377    -0.02391    -0.08202
  E(xc)    -439.54187  -439.58352  -439.61524    -0.01500     0.02667     0.03416
  Local      21.13844    24.80463    24.14333    -1.84955     1.09300     0.84556
  n-local   377.46687   377.46687   377.46687     0.00000     0.00000     0.00000
  augment    17.16013    17.16013    17.16013     0.00000     0.00000     0.00000
  Kinetic   620.76491   621.45914   622.38280    -0.01847    -0.20271    -0.70927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.39274     9.32477    11.03530    -0.69992     0.64463     0.31092
  in kB       2.00732     2.92797     3.46508    -0.21977     0.20241     0.09763
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.84 kB
  Total+kin.     4.079       4.968       5.466      -0.316       0.180       0.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46430428 eV

  energy  without entropy=     -461.18939018  energy(sigma->0) =     -461.32684723
 
 d Force = 0.1334518E-01[-0.640E-02, 0.331E-01]  d Energy = 0.1334648E-01-0.129E-05
 d Force = 0.3699233E-01[-0.520E-02, 0.792E-01]  d Ewald  = 0.3698096E-01 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1973


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.464304  see above
  kinetic energy EKIN   =         9.641717
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.56 K)
  nose potential ES     =        -9.599640
  nose kinetic   EPS    =         0.075544
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346684 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.6303
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        803.12        797.89

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9117: real time    6.3392


--------------------------------------- Iteration   2203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1227
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.3416: real time    1.3418
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5173: real time    1.5607

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.9456169E-02  (-0.1246206E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625483 magnetization 

  free energy =  -0.461473760430E+03  energy without entropy=  -0.461198407067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0632: real time    1.0638
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2792

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3440969E-05  (-0.3410581E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.461473763871E+03  energy without entropy=  -0.461198409551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8418: real time    0.8420
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9640: real time    0.9790

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1965282E-07  (-0.8075263E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625640 magnetization 

  free energy =  -0.461473763851E+03  energy without entropy=  -0.461198410140E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.86032  -628.23254  -626.39973     0.60980    -0.25670     0.15162
  Hartree     5.31787     3.98255     3.79740     0.54384     0.02706    -0.10699
  E(xc)    -439.53009  -439.58265  -439.61953    -0.01652     0.02656     0.03258
  Local      21.09232    24.89001    24.15489    -1.87969     0.98153     0.89602
  n-local   377.46357   377.46357   377.46357     0.00000     0.00000     0.00000
  augment    17.15961    17.15961    17.15961     0.00000     0.00000     0.00000
  Kinetic   620.60655   621.62848   622.34546     0.01751    -0.20285    -0.65314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.33802     9.39753    10.99016    -0.72506     0.57560     0.32010
  in kB       1.99013     2.95082     3.45090    -0.22767     0.18074     0.10051
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.80 kB
  Total+kin.     4.031       4.947       5.415      -0.316       0.150       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47376385 eV

  energy  without entropy=     -461.19841014  energy(sigma->0) =     -461.33608700
 
 d Force = 0.9453600E-02[-0.987E-02, 0.288E-01]  d Energy = 0.9459570E-02-0.597E-05
 d Force = 0.3038057E-01[-0.110E-01, 0.717E-01]  d Ewald  = 0.3036996E-01 0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1970


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.473764  see above
  kinetic energy EKIN   =         9.464723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.06 K)
  nose potential ES     =        -9.410088
  nose kinetic   EPS    =         0.073526
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345603 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3801: real time    0.6002
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        803.48        797.15

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.7204: real time    6.1203


--------------------------------------- Iteration   2204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5533: real time    1.5535
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7296: real time    1.7721

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6442041E-02  (-0.1144233E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624899 magnetization 

  free energy =  -0.461480205912E+03  energy without entropy=  -0.461204539211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2617: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4815721E-05  (-0.4796346E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6342
  0.6342

  free energy =  -0.461480210728E+03  energy without entropy=  -0.461204541966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8513: real time    0.8516
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9754: real time    0.9936

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3714831E-08  (-0.8929019E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625089 magnetization 

  free energy =  -0.461480210731E+03  energy without entropy=  -0.461204542831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0693: real time    0.0693
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.74630  -628.37001  -626.40166     0.58436    -0.26190     0.07226
  Hartree     5.33597     3.96139     3.78387     0.54171     0.07939    -0.13417
  E(xc)    -439.52031  -439.58137  -439.62340    -0.01806     0.02608     0.03090
  Local      21.05651    24.95607    24.16845    -1.90598     0.85573     0.95117
  n-local   377.46151   377.46151   377.46151     0.00000     0.00000     0.00000
  augment    17.15918    17.15918    17.15918     0.00000     0.00000     0.00000
  Kinetic   620.45329   621.79730   622.30856     0.05278    -0.20015    -0.59594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.28836     9.47259    10.94501    -0.74518     0.49915     0.32422
  in kB       1.97454     2.97439     3.43673    -0.23399     0.15673     0.10180
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.76 kB
  Total+kin.     3.985       4.928       5.364      -0.313       0.118       0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48021073 eV

  energy  without entropy=     -461.20454283  energy(sigma->0) =     -461.34237678
 
 d Force = 0.6453753E-02[-0.125E-01, 0.254E-01]  d Energy = 0.6446880E-02 0.687E-05
 d Force = 0.2538127E-01[-0.152E-01, 0.659E-01]  d Ewald  = 0.2537103E-01 0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.480211  see above
  kinetic energy EKIN   =         9.292698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.72 K)
  nose potential ES     =        -9.225251
  nose kinetic   EPS    =         0.068237
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344526 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3806: real time    0.5547
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        803.24        796.76

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9616: real time    6.3096


--------------------------------------- Iteration   2205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4952: real time    1.4954
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0613
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6708: real time    1.7096

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4373143E-02  (-0.9457741E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624501 magnetization 

  free energy =  -0.461484583871E+03  energy without entropy=  -0.461208738819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0864: real time    1.0866
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2754: real time    1.2930

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4112477E-05  (-0.4093844E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.461484587983E+03  energy without entropy=  -0.461208738885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1097
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8507: real time    0.8510
       DOS:  cpu time    0.0020: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9681: real time    0.9904

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1806484E-07  (-0.8966304E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624662 magnetization 

  free energy =  -0.461484587965E+03  energy without entropy=  -0.461208740329E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.63975  -628.49258  -626.40758     0.56355    -0.26383    -0.01462
  Hartree     5.34966     3.94622     3.76950     0.53728     0.13294    -0.16331
  E(xc)    -439.51282  -439.57988  -439.62609    -0.01953     0.02531     0.02917
  Local      21.03286    25.00273    24.18464    -1.92755     0.71585     1.01003
  n-local   377.45219   377.45219   377.45219     0.00000     0.00000     0.00000
  augment    17.15883    17.15883    17.15883     0.00000     0.00000     0.00000
  Kinetic   620.30559   621.96381   622.27177     0.08660    -0.19462    -0.53813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.23507     9.53984    10.89176    -0.75965     0.41565     0.32315
  in kB       1.95781     2.99550     3.42001    -0.23853     0.13051     0.10147
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.72 kB
  Total+kin.     3.940       4.908       5.311      -0.310       0.086       0.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48458797 eV

  energy  without entropy=     -461.20874033  energy(sigma->0) =     -461.34666415
 
 d Force = 0.4345945E-02[-0.142E-01, 0.229E-01]  d Energy = 0.4377234E-02-0.313E-04
 d Force = 0.2195031E-01[-0.178E-01, 0.617E-01]  d Ewald  = 0.2194062E-01 0.969E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.484588  see above
  kinetic energy EKIN   =         9.130249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.67 K)
  nose potential ES     =        -9.049373
  nose kinetic   EPS    =         0.060180
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343532 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3783: real time    0.5886
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        803.87        796.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.8922: real time    6.2848


--------------------------------------- Iteration   2206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1213
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.4484: real time    1.4493
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6250: real time    1.6663

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.3189418E-02  (-0.8957775E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624179 magnetization 

  free energy =  -0.461487777401E+03  energy without entropy=  -0.461211897586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3491883E-05  (-0.3478189E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361

  free energy =  -0.461487780893E+03  energy without entropy=  -0.461211895881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.8616: real time    0.8618
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9859: real time    1.0065

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.4314188E-08  (-0.7675648E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624310 magnetization 

  free energy =  -0.461487780889E+03  energy without entropy=  -0.461211897873E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3358
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.54209  -628.60008  -626.41772     0.54779    -0.26236    -0.10797
  Hartree     5.35875     3.93629     3.75480     0.53058     0.18767    -0.19397
  E(xc)    -439.50743  -439.57853  -439.62707    -0.02088     0.02428     0.02745
  Local      21.02241    25.03126    24.20314    -1.94382     0.56236     1.07154
  n-local   377.45822   377.45822   377.45822     0.00000     0.00000     0.00000
  augment    17.15854    17.15854    17.15854     0.00000     0.00000     0.00000
  Kinetic   620.16460   622.12549   622.23492     0.11863    -0.18664    -0.48050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.20152     9.61971    10.85335    -0.76769     0.32531     0.31656
  in kB       1.94727     3.02059     3.40795    -0.24105     0.10215     0.09940
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.69 kB
  Total+kin.     3.903       4.895       5.265      -0.305       0.054       0.087


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48778089 eV

  energy  without entropy=     -461.21189787  energy(sigma->0) =     -461.34983938
 
 d Force = 0.3188605E-02[-0.149E-01, 0.212E-01]  d Energy = 0.3192923E-02-0.432E-05
 d Force = 0.1998167E-01[-0.191E-01, 0.590E-01]  d Ewald  = 0.1997220E-01 0.947E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.487781  see above
  kinetic energy EKIN   =         8.981548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.05 K)
  nose potential ES     =        -8.886465
  nose kinetic   EPS    =         0.050110
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342587 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5925
    FEWALD:  cpu time    0.0235: real time    0.0243

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        803.52        796.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.8397: real time    6.2418


--------------------------------------- Iteration   2207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4873: real time    1.4875
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6632: real time    1.7031

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.2865129E-02  (-0.9296749E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0623866 magnetization 

  free energy =  -0.461490646022E+03  energy without entropy=  -0.461214879741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2825

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4130562E-05  (-0.4111990E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0623951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7053
  0.7053

  free energy =  -0.461490650152E+03  energy without entropy=  -0.461214881351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8565: real time    0.8570
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9821: real time    0.9984

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.7799827E-08  (-0.8936927E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0623951 magnetization 

  free energy =  -0.461490650145E+03  energy without entropy=  -0.461214881883E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2962: real time    0.2964
    FORHAR:  cpu time    0.2280: real time    0.2284
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45449  -628.69254  -626.43216     0.53745    -0.25748    -0.20667
  Hartree     5.36280     3.93197     3.73942     0.52140     0.24340    -0.22579
  E(xc)    -439.50352  -439.57767  -439.62608    -0.02208     0.02296     0.02577
  Local      21.02632    25.04165    24.22449    -1.95385     0.39606     1.13463
  n-local   377.45924   377.45924   377.45924     0.00000     0.00000     0.00000
  augment    17.15826    17.15826    17.15826     0.00000     0.00000     0.00000
  Kinetic   620.03077   622.28064   622.19765     0.14824    -0.17635    -0.42343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.16787     9.69005    10.80932    -0.76883     0.22860     0.30452
  in kB       1.93671     3.04267     3.39412    -0.24141     0.07178     0.09562
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.66 kB
  Total+kin.     3.869       4.883       5.221      -0.298       0.021       0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49065014 eV

  energy  without entropy=     -461.21488188  energy(sigma->0) =     -461.35276601
 
 d Force = 0.2873885E-02[-0.149E-01, 0.206E-01]  d Energy = 0.2869256E-02 0.463E-05
 d Force = 0.1931153E-01[-0.191E-01, 0.577E-01]  d Ewald  = 0.1930268E-01 0.886E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.1951


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.490650  see above
  kinetic energy EKIN   =         8.850151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.97 K)
  nose potential ES     =        -8.740197
  nose kinetic   EPS    =         0.038964
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341733 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3754: real time    0.5642
    FEWALD:  cpu time    0.0230: real time    0.0237

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        804.34        795.55

    ORTHCH:  cpu time    0.1010: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.8886: real time    6.2492


--------------------------------------- Iteration   2208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3608: real time    1.3611
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5366: real time    1.5746

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.3275537E-02  (-0.9892393E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0623417 magnetization 

  free energy =  -0.461493925689E+03  energy without entropy=  -0.461218428601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0701: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2766209E-05  (-0.2748148E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0623520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717

  free energy =  -0.461493928456E+03  energy without entropy=  -0.461218428852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8398: real time    0.8404
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9651: real time    0.9856

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1129592E-07  (-0.6084563E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0623520 magnetization 

  free energy =  -0.461493928444E+03  energy without entropy=  -0.461218429900E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0627
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.37794  -628.77010  -626.45090     0.53281    -0.24919    -0.30956
  Hartree     5.36179     3.93229     3.72407     0.50975     0.29992    -0.25843
  E(xc)    -439.50034  -439.57753  -439.62313    -0.02318     0.02139     0.02415
  Local      21.04501    25.03561    24.24795    -1.95710     0.21799     1.19839
  n-local   377.45840   377.45840   377.45840     0.00000     0.00000     0.00000
  augment    17.15794    17.15794    17.15794     0.00000     0.00000     0.00000
  Kinetic   619.90493   622.42727   622.15992     0.17517    -0.16425    -0.36762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.13830     9.75237    10.76274    -0.76253     0.12585     0.28692
  in kB       1.92742     3.06224     3.37950    -0.23944     0.03952     0.09009
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.63 kB
  Total+kin.     3.839       4.873       5.179      -0.289      -0.012       0.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49392844 eV

  energy  without entropy=     -461.21842990  energy(sigma->0) =     -461.35617917
 
 d Force = 0.3284107E-02[-0.141E-01, 0.207E-01]  d Energy = 0.3278300E-02 0.581E-05
 d Force = 0.1975652E-01[-0.181E-01, 0.576E-01]  d Ewald  = 0.1974793E-01 0.859E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.493928  see above
  kinetic energy EKIN   =         8.738988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.52 K)
  nose potential ES     =        -8.613813
  nose kinetic   EPS    =         0.027756
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340997 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.5801
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        804.06        796.17

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.7423: real time    6.1218


--------------------------------------- Iteration   2209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.3418: real time    1.3421
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5177: real time    1.5563

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.4252139E-02  (-0.1008226E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0622943 magnetization 

  free energy =  -0.461498180595E+03  energy without entropy=  -0.461223106711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1119
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0795: real time    1.0799
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2673: real time    1.2863

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2873527E-05  (-0.2846505E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0623079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815

  free energy =  -0.461498183468E+03  energy without entropy=  -0.461223108388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8392: real time    0.8394
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9602: real time    0.9810

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2516299E-07  (-0.6869833E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0623079 magnetization 

  free energy =  -0.461498183443E+03  energy without entropy=  -0.461223108382E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2933: real time    0.2935
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.31318  -628.83305  -626.47381     0.53409    -0.23760    -0.41545
  Hartree     5.35535     3.93759     3.70867     0.49557     0.35702    -0.29157
  E(xc)    -439.49721  -439.57820  -439.61838    -0.02420     0.01957     0.02257
  Local      21.07929    25.01335    24.27354    -1.95290     0.02926     1.26192
  n-local   377.45858   377.45858   377.45858     0.00000     0.00000     0.00000
  augment    17.15762    17.15762    17.15762     0.00000     0.00000     0.00000
  Kinetic   619.78756   622.56424   622.12156     0.19886    -0.15052    -0.31345
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.11651     9.80863    10.71629    -0.74859     0.01772     0.26402
  in kB       1.92058     3.07991     3.36491    -0.23506     0.00556     0.08290
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.61 kB
  Total+kin.     3.817       4.866       5.142      -0.279      -0.044       0.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49818344 eV

  energy  without entropy=     -461.22310838  energy(sigma->0) =     -461.36064591
 
 d Force = 0.4298662E-02[-0.129E-01, 0.215E-01]  d Energy = 0.4254999E-02 0.437E-04
 d Force = 0.2110879E-01[-0.163E-01, 0.585E-01]  d Ewald  = 0.2110041E-01 0.838E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.498183  see above
  kinetic energy EKIN   =         8.650385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.76 K)
  nose potential ES     =        -8.510057
  nose kinetic   EPS    =         0.017490
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340366 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5804
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        804.14        796.13

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.7440: real time    6.1188


--------------------------------------- Iteration   2210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.4631: real time    1.4638
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6397: real time    1.6819

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.5809817E-02  (-0.9819041E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622482 magnetization 

  free energy =  -0.461503993285E+03  energy without entropy=  -0.461229494866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0840: real time    1.0844
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2903

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3661339E-05  (-0.3663187E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  0.7001

  free energy =  -0.461503996947E+03  energy without entropy=  -0.461229494521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1127
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8336: real time    0.8338
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9597: real time    0.9758

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1505214E-08  (-0.7564190E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622535 magnetization 

  free energy =  -0.461503996945E+03  energy without entropy=  -0.461229497064E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.26076  -628.88177  -626.50063     0.54141    -0.22291    -0.52307
  Hartree     5.34367     3.94669     3.69380     0.47901     0.41448    -0.32486
  E(xc)    -439.49377  -439.57966  -439.61214    -0.02518     0.01754     0.02100
  Local      21.12911    24.97678    24.30045    -1.94102    -0.16874     1.32440
  n-local   377.45773   377.45773   377.45773     0.00000     0.00000     0.00000
  augment    17.15721    17.15721    17.15721     0.00000     0.00000     0.00000
  Kinetic   619.67905   622.69024   622.08248     0.21915    -0.13574    -0.26156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.10076     9.85574    10.66742    -0.72663    -0.09537     0.23591
  in kB       1.91564     3.09470     3.34957    -0.22816    -0.02995     0.07407
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.59 kB
  Total+kin.     3.801       4.862       5.109      -0.267      -0.077       0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50399695 eV

  energy  without entropy=     -461.22949706  energy(sigma->0) =     -461.36674700
 
 d Force = 0.5794615E-02[-0.111E-01, 0.227E-01]  d Energy = 0.5813502E-02-0.189E-04
 d Force = 0.2312831E-01[-0.140E-01, 0.602E-01]  d Ewald  = 0.2312033E-01 0.798E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.503997  see above
  kinetic energy EKIN   =         8.586104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.77 K)
  nose potential ES     =        -8.431117
  nose kinetic   EPS    =         0.009057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339952 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5640
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        804.84        795.98

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8591: real time    6.2142


--------------------------------------- Iteration   2211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1177
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    1.4220: real time    1.4222
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5983: real time    1.6354

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.7653943E-02  (-0.9702561E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621883 magnetization 

  free energy =  -0.461511650890E+03  energy without entropy=  -0.461237871592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0827: real time    1.0830
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2725: real time    1.2934

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3059376E-05  (-0.3027234E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223

  free energy =  -0.461511653949E+03  energy without entropy=  -0.461237873926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8281: real time    0.8283
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9543: real time    0.9757

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1760054E-07  (-0.6708028E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621940 magnetization 

  free energy =  -0.461511653932E+03  energy without entropy=  -0.461237873678E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.22101  -628.91672  -626.53099     0.55485    -0.20537    -0.63119
  Hartree     5.32634     3.96012     3.67947     0.46004     0.47205    -0.35802
  E(xc)    -439.48990  -439.58176  -439.60475    -0.02607     0.01532     0.01944
  Local      21.19498    24.92596    24.32839    -1.92098    -0.37457     1.38511
  n-local   377.45642   377.45642   377.45642     0.00000     0.00000     0.00000
  augment    17.15676    17.15676    17.15676     0.00000     0.00000     0.00000
  Kinetic   619.57981   622.80469   622.04268     0.23557    -0.12000    -0.21226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.09192     9.89398    10.61649    -0.69660    -0.21258     0.20308
  in kB       1.91286     3.10671     3.33357    -0.21873    -0.06675     0.06377
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.58 kB
  Total+kin.     3.792       4.860       5.080      -0.253      -0.110       0.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51165393 eV

  energy  without entropy=     -461.23787368  energy(sigma->0) =     -461.37476380
 
 d Force = 0.7666029E-02[-0.914E-02, 0.245E-01]  d Energy = 0.7656987E-02 0.904E-05
 d Force = 0.2556966E-01[-0.113E-01, 0.624E-01]  d Ewald  = 0.2556224E-01 0.742E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2307


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.511654  see above
  kinetic energy EKIN   =         8.547390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.56 K)
  nose potential ES     =        -8.378578
  nose kinetic   EPS    =         0.003165
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339677 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.7127
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        805.62        796.76

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.8155: real time    6.3526


--------------------------------------- Iteration   2212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3918: real time    1.3923
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5691: real time    1.6084

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.9706402E-02  (-0.8819182E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0621301 magnetization 

  free energy =  -0.461521360352E+03  energy without entropy=  -0.461248436336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1357: real time    0.1504
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0862: real time    1.0867
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3147: real time    1.3311

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2625617E-05  (-0.2626034E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0621320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  0.7860

  free energy =  -0.461521362977E+03  energy without entropy=  -0.461248436762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8545: real time    0.8547
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9821: real time    0.9984

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.6900791E-08  (-0.5272521E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0621320 magnetization 

  free energy =  -0.461521362984E+03  energy without entropy=  -0.461248438846E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.19405  -628.93843  -626.56443     0.57440    -0.18531    -0.73850
  Hartree     5.30401     3.97665     3.66634     0.43866     0.52943    -0.39072
  E(xc)    -439.48578  -439.58423  -439.59667    -0.02681     0.01291     0.01791
  Local      21.27604    24.86289    24.35627    -1.89254    -0.58648     1.44333
  n-local   377.46247   377.46247   377.46247     0.00000     0.00000     0.00000
  augment    17.15629    17.15629    17.15629     0.00000     0.00000     0.00000
  Kinetic   619.49041   622.90671   622.00225     0.24813    -0.10390    -0.16607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.09791     9.93085    10.57103    -0.65816    -0.33335     0.16594
  in kB       1.91474     3.11828     3.31930    -0.20666    -0.10467     0.05211
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.57 kB
  Total+kin.     3.792       4.865       5.058      -0.237      -0.143       0.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52136298 eV

  energy  without entropy=     -461.24843885  energy(sigma->0) =     -461.38490092
 
 d Force = 0.9701716E-02[-0.705E-02, 0.265E-01]  d Energy = 0.9709053E-02-0.734E-05
 d Force = 0.2818680E-01[-0.859E-02, 0.650E-01]  d Ewald  = 0.2817918E-01 0.762E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1951


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.521363  see above
  kinetic energy EKIN   =         8.534898
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.17 K)
  nose potential ES     =        -8.353398
  nose kinetic   EPS    =         0.000270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339594 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5786
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        804.96        796.56

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    5.8539: real time    6.2158


--------------------------------------- Iteration   2213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1235
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.3267: real time    1.3270
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5031: real time    1.5477

 eigenvalue-minimisations  :   724
 total energy-change (2. order) :-0.1181787E-01  (-0.7955507E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0620736 magnetization 

  free energy =  -0.461533180849E+03  energy without entropy=  -0.461261234182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0283
     EDDAV:  cpu time    1.0826: real time    1.0840
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2707: real time    1.2949

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3202631E-05  (-0.3154017E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0620718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6037

  free energy =  -0.461533184052E+03  energy without entropy=  -0.461261238976E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8295: real time    0.8297
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9598: real time    0.9775

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2308116E-07  (-0.8105503E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0620718 magnetization 

  free energy =  -0.461533184029E+03  energy without entropy=  -0.461261237440E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3335: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.17978  -628.94750  -626.60032     0.60002    -0.16313    -0.84372
  Hartree     5.27614     3.99691     3.65452     0.41488     0.58630    -0.42274
  E(xc)    -439.48174  -439.58670  -439.58842    -0.02732     0.01034     0.01644
  Local      21.37262    24.78743    24.38351    -1.85545    -0.80278     1.49851
  n-local   377.45273   377.45273   377.45273     0.00000     0.00000     0.00000
  augment    17.15583    17.15583    17.15583     0.00000     0.00000     0.00000
  Kinetic   619.41108   622.99615   621.96134     0.25654    -0.08750    -0.12324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.09538     9.94336    10.50768    -0.61133    -0.45677     0.12526
  in kB       1.91394     3.12221     3.29941    -0.19196    -0.14342     0.03933
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.57 kB
  Total+kin.     3.795       4.867       5.036      -0.219      -0.175       0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53318403 eV

  energy  without entropy=     -461.26123744  energy(sigma->0) =     -461.39721073
 
 d Force = 0.1181331E-01[-0.490E-02, 0.285E-01]  d Energy = 0.1182104E-01-0.774E-05
 d Force = 0.3070745E-01[-0.608E-02, 0.675E-01]  d Ewald  = 0.3069978E-01 0.768E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2201


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.533184  see above
  kinetic energy EKIN   =         8.548836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.61 K)
  nose potential ES     =        -8.355885
  nose kinetic   EPS    =         0.000546
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339686 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.6193
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        805.35        796.91

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7205: real time    6.2005


--------------------------------------- Iteration   2214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1285
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.4706: real time    1.4712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6464: real time    1.6953

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.1391759E-01  (-0.8110818E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0620177 magnetization 

  free energy =  -0.461547101642E+03  energy without entropy=  -0.461276240925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0725: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3544767E-05  (-0.3541882E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0620100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7345
  0.7345

  free energy =  -0.461547105186E+03  energy without entropy=  -0.461276241490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1194
    SETDIJ:  cpu time    0.0345: real time    0.0349
     EDDAV:  cpu time    0.8627: real time    0.8629
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0026: real time    1.0209

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1892022E-07  (-0.6746967E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0620100 magnetization 

  free energy =  -0.461547105205E+03  energy without entropy=  -0.461276244531E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.17792  -628.94458  -626.63799     0.63159    -0.13930    -0.94553
  Hartree     5.24383     4.01959     3.64470     0.38869     0.64227    -0.45370
  E(xc)    -439.47805  -439.58864  -439.58060    -0.02755     0.00770     0.01508
  Local      21.48304    24.70165    24.40881    -1.80957    -1.02146     1.54997
  n-local   377.45356   377.45356   377.45356     0.00000     0.00000     0.00000
  augment    17.15537    17.15537    17.15537     0.00000     0.00000     0.00000
  Kinetic   619.34222   623.07254   621.92013     0.26089    -0.07139    -0.08420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.11055     9.95800    10.45248    -0.55595    -0.58219     0.08162
  in kB       1.91871     3.12681     3.28207    -0.17457    -0.18281     0.02563
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.57 kB
  Total+kin.     3.809       4.876       5.022      -0.200      -0.207       0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54710521 eV

  energy  without entropy=     -461.27624453  energy(sigma->0) =     -461.41167487
 
 d Force = 0.1394469E-01[-0.276E-02, 0.306E-01]  d Energy = 0.1392118E-01 0.235E-04
 d Force = 0.3288162E-01[-0.404E-02, 0.698E-01]  d Ewald  = 0.3287433E-01 0.729E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.547105  see above
  kinetic energy EKIN   =         8.589006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.86 K)
  nose potential ES     =        -8.385694
  nose kinetic   EPS    =         0.003871
  ---------------------------------------------------
  total energy   ETOTAL =      -461.339922 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5478
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        805.62        796.84

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8959: real time    6.2546


--------------------------------------- Iteration   2215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4690: real time    1.4694
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.6447: real time    1.6815

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1589975E-01  (-0.7680628E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619534 magnetization 

  free energy =  -0.461563004931E+03  energy without entropy=  -0.461293316055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1260
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0623: real time    1.0625
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2579: real time    1.2839

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3467668E-05  (-0.3443859E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.461563008399E+03  energy without entropy=  -0.461293322888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1085
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8525: real time    0.8528
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9717: real time    0.9897

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1705894E-07  (-0.7613709E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619424 magnetization 

  free energy =  -0.461563008382E+03  energy without entropy=  -0.461293320800E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.18798  -628.93038  -626.67658     0.66892    -0.11435    -1.04265
  Hartree     5.20650     4.04551     3.63696     0.36027     0.69703    -0.48348
  E(xc)    -439.47477  -439.58954  -439.57382    -0.02753     0.00500     0.01383
  Local      21.60729    24.60524    24.43143    -1.75500    -1.24070     1.59742
  n-local   377.45038   377.45038   377.45038     0.00000     0.00000     0.00000
  augment    17.15486    17.15486    17.15486     0.00000     0.00000     0.00000
  Kinetic   619.28401   623.13588   621.87891     0.26106    -0.05559    -0.04914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.12879     9.96045    10.39065    -0.49229    -0.70861     0.03598
  in kB       1.92444     3.12758     3.26266    -0.15458    -0.22250     0.01130
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.58 kB
  Total+kin.     3.829       4.888       5.012      -0.178      -0.238       0.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56300838 eV

  energy  without entropy=     -461.29332080  energy(sigma->0) =     -461.42816459
 
 d Force = 0.1592009E-01[-0.898E-03, 0.327E-01]  d Energy = 0.1590318E-01 0.169E-04
 d Force = 0.3446241E-01[-0.270E-02, 0.716E-01]  d Ewald  = 0.3445467E-01 0.775E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.563008  see above
  kinetic energy EKIN   =         8.654676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.90 K)
  nose potential ES     =        -8.441833
  nose kinetic   EPS    =         0.009833
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340332 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.6224
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        805.86        796.05

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.8500: real time    6.2868


--------------------------------------- Iteration   2216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4041: real time    1.4046
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.5801: real time    1.6228

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.1759660E-01  (-0.7598626E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618819 magnetization 

  free energy =  -0.461580605002E+03  energy without entropy=  -0.461312161066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0864: real time    1.0866
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2797: real time    1.3022

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3108892E-05  (-0.3100283E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.461580608111E+03  energy without entropy=  -0.461312160709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1236
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8221: real time    0.8225
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9479: real time    0.9749

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1162562E-07  (-0.6104175E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618682 magnetization 

  free energy =  -0.461580608123E+03  energy without entropy=  -0.461312164135E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.20931  -628.90565  -626.71518     0.71178    -0.08888    -1.13379
  Hartree     5.16547     4.07305     3.63210     0.32968     0.75024    -0.51177
  E(xc)    -439.47174  -439.58900  -439.56856    -0.02734     0.00226     0.01266
  Local      21.74306    24.50062    24.44981    -1.69181    -1.45834     1.64046
  n-local   377.45083   377.45083   377.45083     0.00000     0.00000     0.00000
  augment    17.15430    17.15430    17.15430     0.00000     0.00000     0.00000
  Kinetic   619.23692   623.18596   621.83810     0.25728    -0.04067    -0.01843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.15803     9.95863    10.32991    -0.42041    -0.83539    -0.01086
  in kB       1.93362     3.12700     3.24359    -0.13201    -0.26231    -0.00341
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.59 kB
  Total+kin.     3.857       4.903       5.007      -0.155      -0.269       0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58060812 eV

  energy  without entropy=     -461.31216414  energy(sigma->0) =     -461.44638613
 
 d Force = 0.1758571E-01[ 0.630E-03, 0.345E-01]  d Energy = 0.1759974E-01-0.140E-04
 d Force = 0.3521229E-01[-0.230E-02, 0.727E-01]  d Ewald  = 0.3520425E-01 0.804E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.580608  see above
  kinetic energy EKIN   =         8.744582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.69 K)
  nose potential ES     =        -8.522682
  nose kinetic   EPS    =         0.017779
  ---------------------------------------------------
  total energy   ETOTAL =      -461.340930 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.6307
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        806.60        796.05

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    5.7876: real time    6.2504


--------------------------------------- Iteration   2217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4617: real time    1.4620
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6384: real time    1.6814

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1889812E-01  (-0.7794299E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0618058 magnetization 

  free energy =  -0.461599506232E+03  energy without entropy=  -0.461332350125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0608: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2544: real time    1.2793

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3559629E-05  (-0.3546577E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704

  free energy =  -0.461599509792E+03  energy without entropy=  -0.461332358790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8862: real time    0.8864
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0116: real time    1.0295

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1028866E-07  (-0.7781943E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617917 magnetization 

  free energy =  -0.461599509802E+03  energy without entropy=  -0.461332356024E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0685
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.24110  -628.87117  -626.75277     0.75985    -0.06354    -1.21769
  Hartree     5.12032     4.10338     3.63024     0.29699     0.80145    -0.53850
  E(xc)    -439.46872  -439.58682  -439.56509    -0.02703    -0.00053     0.01157
  Local      21.88974    24.38720    24.46303    -1.62009    -1.67217     1.67896
  n-local   377.44664   377.44664   377.44664     0.00000     0.00000     0.00000
  augment    17.15372    17.15372    17.15372     0.00000     0.00000     0.00000
  Kinetic   619.20121   623.22315   621.79821     0.24961    -0.02660     0.00790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.19031     9.94460    10.26248    -0.34068    -0.96140    -0.05777
  in kB       1.94375     3.12260     3.22241    -0.10697    -0.30188    -0.01814
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.61 kB
  Total+kin.     3.890       4.920       5.005      -0.130      -0.298       0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59950980 eV

  energy  without entropy=     -461.33235602  energy(sigma->0) =     -461.46593291
 
 d Force = 0.1887619E-01[ 0.175E-02, 0.360E-01]  d Energy = 0.1890168E-01-0.255E-04
 d Force = 0.3491566E-01[-0.304E-02, 0.729E-01]  d Ewald  = 0.3490741E-01 0.826E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1936


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.599510  see above
  kinetic energy EKIN   =         8.856986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.18 K)
  nose potential ES     =        -8.626021
  nose kinetic   EPS    =         0.026864
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341681 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.6199
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        806.21        795.59

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    5.9052: real time    6.3280


--------------------------------------- Iteration   2218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5661: real time    1.5668
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7428: real time    1.7793

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1967381E-01  (-0.7605910E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617344 magnetization 

  free energy =  -0.461619183597E+03  energy without entropy=  -0.461353347362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4730417E-05  (-0.4709818E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.461619188328E+03  energy without entropy=  -0.461353349965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1190
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    0.8845: real time    0.8847
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0017: real time    1.0331

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3077639E-07  (-0.8468156E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617188 magnetization 

  free energy =  -0.461619188359E+03  energy without entropy=  -0.461353353334E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3356: real time    0.3361
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.28236  -628.82779  -626.78826     0.81272    -0.03904    -1.29316
  Hartree     5.07237     4.13469     3.63218     0.26233     0.85015    -0.56339
  E(xc)    -439.46567  -439.58303  -439.56321    -0.02660    -0.00333     0.01058
  Local      22.04480    24.26765    24.46925    -1.54019    -1.87980     1.71259
  n-local   377.44612   377.44612   377.44612     0.00000     0.00000     0.00000
  augment    17.15318    17.15318    17.15318     0.00000     0.00000     0.00000
  Kinetic   619.17712   623.24739   621.76024     0.23838    -0.01382     0.02969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.23406     9.92671    10.19801    -0.25336    -1.08584    -0.10369
  in kB       1.95749     3.11698     3.20217    -0.07955    -0.34095    -0.03256
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.63 kB
  Total+kin.     3.930       4.941       5.009      -0.103      -0.327       0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61918836 eV

  energy  without entropy=     -461.35335333  energy(sigma->0) =     -461.48627085
 
 d Force = 0.1967928E-01[ 0.231E-02, 0.370E-01]  d Energy = 0.1967856E-01 0.726E-06
 d Force = 0.3337619E-01[-0.510E-02, 0.719E-01]  d Ewald  = 0.3336727E-01 0.891E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.619188  see above
  kinetic energy EKIN   =         8.989596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.30 K)
  nose potential ES     =        -8.749074
  nose kinetic   EPS    =         0.036136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342531 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3770: real time    0.5965
    FEWALD:  cpu time    0.0229: real time    0.0234

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        805.47        794.96

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9833: real time    6.4015


--------------------------------------- Iteration   2219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1187
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.4620: real time    1.4622
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.6398: real time    1.6786

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1989936E-01  (-0.7738492E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616734 magnetization 

  free energy =  -0.461639087688E+03  energy without entropy=  -0.461374572214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1153
    SETDIJ:  cpu time    0.0462: real time    0.0465
     EDDAV:  cpu time    1.0578: real time    1.0584
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2651: real time    1.2874

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3637925E-05  (-0.3628187E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.7057

  free energy =  -0.461639091326E+03  energy without entropy=  -0.461374580732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8398: real time    0.8400
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9646: real time    0.9820

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1388571E-07  (-0.6419829E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616507 magnetization 

  free energy =  -0.461639091340E+03  energy without entropy=  -0.461374578239E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.33195  -628.77638  -626.82051     0.86995    -0.01611    -1.35905
  Hartree     5.02131     4.16835     3.63817     0.22586     0.89589    -0.58639
  E(xc)    -439.46280  -439.57800  -439.56234    -0.02604    -0.00605     0.00969
  Local      22.20726    24.14125    24.46729    -1.45252    -2.07895     1.74133
  n-local   377.44204   377.44204   377.44204     0.00000     0.00000     0.00000
  augment    17.15267    17.15267    17.15267     0.00000     0.00000     0.00000
  Kinetic   619.16491   623.25906   621.72489     0.22383    -0.00220     0.04696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.28195     9.89751    10.13073    -0.15894    -1.20743    -0.14746
  in kB       1.97253     3.10781     3.18104    -0.04991    -0.37913    -0.04630
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.65 kB
  Total+kin.     3.976       4.962       5.016      -0.075      -0.355       0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63909134 eV

  energy  without entropy=     -461.37457824  energy(sigma->0) =     -461.50683479
 
 d Force = 0.1991960E-01[ 0.232E-02, 0.375E-01]  d Energy = 0.1990298E-01 0.166E-04
 d Force = 0.3042174E-01[-0.866E-02, 0.695E-01]  d Ewald  = 0.3041248E-01 0.926E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.639091  see above
  kinetic energy EKIN   =         9.139569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.96 K)
  nose potential ES     =        -8.888569
  nose kinetic   EPS    =         0.044624
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343467 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3736: real time    0.5841
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        805.55        795.35

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.8387: real time    6.2330


--------------------------------------- Iteration   2220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1192
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.3318: real time    1.3321
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0060: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.5096: real time    1.5477

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.1950802E-01  (-0.8167820E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616100 magnetization 

  free energy =  -0.461658599345E+03  energy without entropy=  -0.461395392143E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1252
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0960: real time    1.0964
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2866: real time    1.3168

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3171363E-05  (-0.3157692E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0615821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5914
  0.5914

  free energy =  -0.461658602516E+03  energy without entropy=  -0.461395392046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8288: real time    0.8297
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9428: real time    0.9706

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2521574E-08  (-0.6978332E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0615821 magnetization 

  free energy =  -0.461658602519E+03  energy without entropy=  -0.461395396099E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.38858  -628.71787  -626.84830     0.93098     0.00446    -1.41430
  Hartree     4.96883     4.20250     3.64873     0.18776     0.93829    -0.60731
  E(xc)    -439.46059  -439.57235  -439.56166    -0.02532    -0.00857     0.00887
  Local      22.37392    24.01081    24.45552    -1.35766    -2.26739     1.76512
  n-local   377.44423   377.44423   377.44423     0.00000     0.00000     0.00000
  augment    17.15215    17.15215    17.15215     0.00000     0.00000     0.00000
  Kinetic   619.16473   623.25814   621.69323     0.20639     0.00798     0.05960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.34320     9.86611    10.07241    -0.05785    -1.32523    -0.18801
  in kB       1.99176     3.09795     3.16273    -0.01817    -0.41612    -0.05904
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.68 kB
  Total+kin.     4.028       4.987       5.030      -0.045      -0.381       0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65860252 eV

  energy  without entropy=     -461.39539610  energy(sigma->0) =     -461.52699931
 
 d Force = 0.1951264E-01[ 0.160E-02, 0.374E-01]  d Energy = 0.1951118E-01 0.146E-05
 d Force = 0.2592743E-01[-0.138E-01, 0.657E-01]  d Ewald  = 0.2591730E-01 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.658603  see above
  kinetic energy EKIN   =         9.303476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.05 K)
  nose potential ES     =        -9.040803
  nose kinetic   EPS    =         0.051432
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344497 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5791
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        805.51        795.23

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.7175: real time    6.1283


--------------------------------------- Iteration   2221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4882: real time    1.4886
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6638: real time    1.7052

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1834181E-01  (-0.9353302E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615447 magnetization 

  free energy =  -0.461676944325E+03  energy without entropy=  -0.461415002804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0370: real time    1.0375
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2285: real time    1.2519

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5335843E-05  (-0.5330921E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712

  free energy =  -0.461676949661E+03  energy without entropy=  -0.461415013874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1128
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8989: real time    0.8991
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0231: real time    1.0410

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4364483E-07  (-0.9260210E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615206 magnetization 

  free energy =  -0.461676949705E+03  energy without entropy=  -0.461415011060E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45084  -628.65325  -626.87046     0.99519     0.02187    -1.45794
  Hartree     4.91468     4.23854     3.66408     0.14824     0.97688    -0.62612
  E(xc)    -439.45956  -439.56690  -439.56047    -0.02441    -0.01081     0.00809
  Local      22.54353    23.87558    24.43280    -1.25625    -2.44286     1.78408
  n-local   377.44484   377.44484   377.44484     0.00000     0.00000     0.00000
  augment    17.15168    17.15168    17.15168     0.00000     0.00000     0.00000
  Kinetic   619.17678   623.24547   621.66595     0.18640     0.01687     0.06784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.40962     9.82446    10.01692     0.04918    -1.43806    -0.22405
  in kB       2.01262     3.08488     3.14531     0.01544    -0.45155    -0.07035
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.71 kB
  Total+kin.     4.083       5.010       5.048      -0.013      -0.406       0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67694970 eV

  energy  without entropy=     -461.41501106  energy(sigma->0) =     -461.54598038
 
 d Force = 0.1834377E-01[ 0.766E-04, 0.366E-01]  d Energy = 0.1834719E-01-0.341E-05
 d Force = 0.1980596E-01[-0.206E-01, 0.602E-01]  d Ewald  = 0.1979539E-01 0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.676950  see above
  kinetic energy EKIN   =         9.477259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.45 K)
  nose potential ES     =        -9.201731
  nose kinetic   EPS    =         0.055838
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345584 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3813: real time    0.5903
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        805.55        795.20

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9153: real time    6.3970


--------------------------------------- Iteration   2222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1254
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5552: real time    1.5556
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7317: real time    1.7764

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1639587E-01  (-0.1052353E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614964 magnetization 

  free energy =  -0.461693345532E+03  energy without entropy=  -0.461432617893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0516: real time    1.0520
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2431: real time    1.2622

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7286473E-05  (-0.7258985E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399

  free energy =  -0.461693352818E+03  energy without entropy=  -0.461432622302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1142
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9306: real time    0.9311
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0565: real time    1.0746

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4050889E-07  (-0.1266899E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614717 magnetization 

  free energy =  -0.461693352859E+03  energy without entropy=  -0.461432626849E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.51720  -628.58354  -626.88581     1.06190     0.03533    -1.48913
  Hartree     4.86058     4.27454     3.68477     0.10751     1.01122    -0.64268
  E(xc)    -439.46007  -439.56253  -439.55852    -0.02332    -0.01278     0.00733
  Local      22.71261    23.73848    24.39757    -1.14904    -2.60307     1.79831
  n-local   377.45129   377.45129   377.45129     0.00000     0.00000     0.00000
  augment    17.15130    17.15130    17.15130     0.00000     0.00000     0.00000
  Kinetic   619.20099   623.22151   621.64424     0.16434     0.02432     0.07170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.48801     9.77955     9.97335     0.16139    -1.54499    -0.25448
  in kB       2.03723     3.07077     3.13163     0.05068    -0.48512    -0.07991
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.75 kB
  Total+kin.     4.144       5.035       5.071       0.019      -0.429       0.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69335286 eV

  energy  without entropy=     -461.43262685  energy(sigma->0) =     -461.56298985
 
 d Force = 0.1639947E-01[-0.219E-02, 0.350E-01]  d Energy = 0.1640315E-01-0.368E-05
 d Force = 0.1201592E-01[-0.291E-01, 0.531E-01]  d Ewald  = 0.1200437E-01 0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.693353  see above
  kinetic energy EKIN   =         9.656359
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.02 K)
  nose potential ES     =        -9.367065
  nose kinetic   EPS    =         0.057364
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346694 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3805: real time    0.5859
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        804.41        795.27

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0262: real time    6.4208


--------------------------------------- Iteration   2223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5722: real time    1.5725
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7478: real time    1.7871

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1367648E-01  (-0.1042096E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614606 magnetization 

  free energy =  -0.461707029301E+03  energy without entropy=  -0.461447436555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1113
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0700: real time    1.0702
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2754

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7838653E-05  (-0.7833142E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573

  free energy =  -0.461707037140E+03  energy without entropy=  -0.461447450275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1098
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9288: real time    0.9290
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0487: real time    1.0678

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9179030E-07  (-0.1297036E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0614379 magnetization 

  free energy =  -0.461707037232E+03  energy without entropy=  -0.461447447382E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.58607  -628.50981  -626.89325     1.13032     0.04407    -1.50720
  Hartree     4.80606     4.31216     3.71117     0.06585     1.04085    -0.65704
  E(xc)    -439.46213  -439.55989  -439.55606    -0.02209    -0.01448     0.00660
  Local      22.87991    23.59847    24.34883    -1.03685    -2.74589     1.80812
  n-local   377.46109   377.46109   377.46109     0.00000     0.00000     0.00000
  augment    17.15102    17.15102    17.15102     0.00000     0.00000     0.00000
  Kinetic   619.23737   623.18727   621.62870     0.14051     0.03047     0.07149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.57576     9.72883     9.94002     0.27774    -1.64498    -0.27803
  in kB       2.06479     3.05485     3.12116     0.08721    -0.51652    -0.08730
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.79 kB
  Total+kin.     4.207       5.058       5.099       0.053      -0.451       0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.70703723 eV

  energy  without entropy=     -461.44744738  energy(sigma->0) =     -461.57724231
 
 d Force = 0.1367622E-01[-0.527E-02, 0.326E-01]  d Energy = 0.1368437E-01-0.816E-05
 d Force = 0.2576497E-02[-0.392E-01, 0.444E-01]  d Ewald  = 0.2564579E-02 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.707037  see above
  kinetic energy EKIN   =         9.835779
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.59 K)
  nose potential ES     =        -9.532384
  nose kinetic   EPS    =         0.055841
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347801 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.6060
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        804.92        795.47

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0299: real time    6.4706


--------------------------------------- Iteration   2224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1261
    SETDIJ:  cpu time    0.0481: real time    0.0485
     EDDAV:  cpu time    1.5410: real time    1.5414
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7399: real time    1.7846

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1015313E-01  (-0.9929385E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614503 magnetization 

  free energy =  -0.461717190267E+03  energy without entropy=  -0.461458646887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0725: real time    1.0727
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7228695E-05  (-0.7219941E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909

  free energy =  -0.461717197496E+03  energy without entropy=  -0.461458651018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1237
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9417: real time    0.9419
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0688: real time    1.0946

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6975642E-07  (-0.1325508E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614286 magnetization 

  free energy =  -0.461717197566E+03  energy without entropy=  -0.461458655018E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.65575  -628.43315  -626.89179     1.19965     0.04735    -1.51164
  Hartree     4.75357     4.34881     3.74329     0.02361     1.06535    -0.66912
  E(xc)    -439.46559  -439.55922  -439.55388    -0.02075    -0.01592     0.00598
  Local      23.04104    23.45905    24.28599    -0.92076    -2.86917     1.81383
  n-local   377.47364   377.47364   377.47364     0.00000     0.00000     0.00000
  augment    17.15090    17.15090    17.15090     0.00000     0.00000     0.00000
  Kinetic   619.28563   623.14373   621.62016     0.11541     0.03510     0.06745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.67195     9.67227     9.91682     0.39715    -1.73728    -0.29351
  in kB       2.09499     3.03709     3.11388     0.12471    -0.54551    -0.09216
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.83 kB
  Total+kin.     4.271       5.080       5.131       0.087      -0.471       0.109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71719757 eV

  energy  without entropy=     -461.45865502  energy(sigma->0) =     -461.58792629
 
 d Force = 0.1014742E-01[-0.916E-02, 0.295E-01]  d Energy = 0.1016033E-01-0.129E-04
 d Force =-0.8432877E-02[-0.509E-01, 0.340E-01]  d Ewald  =-0.8445584E-02 0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.717198  see above
  kinetic energy EKIN   =        10.010159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.01 K)
  nose potential ES     =        -9.693262
  nose kinetic   EPS    =         0.051430
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348871 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.6101
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        805.04        796.05

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0631: real time    6.4855


--------------------------------------- Iteration   2225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1247
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5787: real time    1.5790
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0603
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7547: real time    1.7996

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5967447E-02  (-0.1003314E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614675 magnetization 

  free energy =  -0.461723164943E+03  energy without entropy=  -0.461465563038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1062589E-04  (-0.1061502E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.6333

  free energy =  -0.461723175569E+03  energy without entropy=  -0.461465581846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9829: real time    0.9832
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1062: real time    1.1223

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1012377E-06  (-0.1923321E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614438 magnetization 

  free energy =  -0.461723175670E+03  energy without entropy=  -0.461465577335E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.72455  -628.35471  -626.88057     1.26899     0.04447    -1.50214
  Hartree     4.70217     4.38687     3.78138    -0.01890     1.08433    -0.67894
  E(xc)    -439.47043  -439.56036  -439.55304    -0.01929    -0.01714     0.00554
  Local      23.19532    23.31823    24.20855    -0.80172    -2.97106     1.81577
  n-local   377.49535   377.49535   377.49535     0.00000     0.00000     0.00000
  augment    17.15095    17.15095    17.15095     0.00000     0.00000     0.00000
  Kinetic   619.34523   623.09262   621.61879     0.08929     0.03831     0.06006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.78255     9.61747     9.90993     0.51837    -1.82109    -0.29972
  in kB       2.12972     3.01988     3.11171     0.16277    -0.57182    -0.09411
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.87 kB
  Total+kin.     4.337       5.100       5.167       0.122      -0.490       0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72317567 eV

  energy  without entropy=     -461.46557734  energy(sigma->0) =     -461.59437650
 
 d Force = 0.5946229E-02[-0.136E-01, 0.255E-01]  d Energy = 0.5978105E-02-0.319E-04
 d Force =-0.2085029E-01[-0.639E-01, 0.222E-01]  d Ewald  =-0.2086364E-01 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.723176  see above
  kinetic energy EKIN   =        10.174078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.10 K)
  nose potential ES     =        -9.845396
  nose kinetic   EPS    =         0.044607
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349887 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3763: real time    0.5733
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        805.39        796.48

    ORTHCH:  cpu time    0.1014: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    6.0975: real time    6.5054


--------------------------------------- Iteration   2226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1249
    SETDIJ:  cpu time    0.0272: real time    0.0276
     EDDAV:  cpu time    1.5764: real time    1.5767
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7534: real time    1.7992

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1180118E-02  (-0.1023848E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0615030 magnetization 

  free energy =  -0.461724355687E+03  energy without entropy=  -0.461467590355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1255
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0445: real time    1.0448
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2361: real time    1.2633

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1236020E-04  (-0.1235057E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0614800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.461724368048E+03  energy without entropy=  -0.461467600945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0283: real time    1.0286
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1572: real time    1.1771

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1322960E-06  (-0.1961586E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0614800 magnetization 

  free energy =  -0.461724368180E+03  energy without entropy=  -0.461467604224E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0685
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.79074  -628.27564  -626.85897     1.33744     0.03482    -1.47864
  Hartree     4.65435     4.42341     3.82548    -0.06135     1.09747    -0.68661
  E(xc)    -439.47689  -439.56275  -439.55463    -0.01779    -0.01817     0.00531
  Local      23.33853    23.17976    24.11623    -0.68088    -3.04976     1.81452
  n-local   377.51996   377.51996   377.51996     0.00000     0.00000     0.00000
  augment    17.15117    17.15117    17.15117     0.00000     0.00000     0.00000
  Kinetic   619.41510   623.03544   621.62494     0.06258     0.03985     0.04975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.89998     9.55986     9.91269     0.64001    -1.89578    -0.29567
  in kB       2.16659     3.00179     3.11258     0.20096    -0.59527    -0.09284
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.91 kB
  Total+kin.     4.403       5.116       5.204       0.157      -0.507       0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72436818 eV

  energy  without entropy=     -461.46760422  energy(sigma->0) =     -461.59598620
 
 d Force = 0.1179772E-02[-0.187E-01, 0.210E-01]  d Energy = 0.1192509E-02-0.127E-04
 d Force =-0.3445510E-01[-0.781E-01, 0.916E-02]  d Ewald  =-0.3446919E-01 0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.724368  see above
  kinetic energy EKIN   =        10.322217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.71 K)
  nose potential ES     =        -9.984744
  nose kinetic   EPS    =         0.036117
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350779 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3754: real time    0.5556
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        804.84        796.45

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.1428: real time    6.5222


--------------------------------------- Iteration   2227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4953: real time    1.4956
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6708: real time    1.7123

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.4128693E-02  (-0.8247626E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615634 magnetization 

  free energy =  -0.461720239355E+03  energy without entropy=  -0.461464188678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0590: real time    1.0594
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5637286E-05  (-0.5622945E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7087
  0.7087

  free energy =  -0.461720244992E+03  energy without entropy=  -0.461464202385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1095
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8841: real time    0.8844
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0094: real time    1.0227

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2803745E-07  (-0.1089349E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615441 magnetization 

  free energy =  -0.461720245020E+03  energy without entropy=  -0.461464197957E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.85268  -628.19712  -626.82657     1.40406     0.01789    -1.44126
  Hartree     4.60909     4.46080     3.87564    -0.10327     1.10465    -0.69229
  E(xc)    -439.48526  -439.56577  -439.55927    -0.01632    -0.01899     0.00524
  Local      23.47025    23.04173    24.00911    -0.55939    -3.10417     1.81070
  n-local   377.54851   377.54851   377.54851     0.00000     0.00000     0.00000
  augment    17.15162    17.15162    17.15162     0.00000     0.00000     0.00000
  Kinetic   619.49446   622.97397   621.63857     0.03541     0.03971     0.03708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.02448     9.50224     9.92612     0.76049    -1.96091    -0.28053
  in kB       2.20568     2.98370     3.11680     0.23879    -0.61572    -0.08809
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.94 kB
  Total+kin.     4.465       5.129       5.241       0.191      -0.523       0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72024502 eV

  energy  without entropy=     -461.46419796  energy(sigma->0) =     -461.59222149
 
 d Force =-0.4151652E-02[-0.243E-01, 0.160E-01]  d Energy =-0.4123160E-02-0.285E-04
 d Force =-0.4896799E-01[-0.930E-01,-0.493E-02]  d Ewald  =-0.4898204E-01 0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.720245  see above
  kinetic energy EKIN   =        10.449465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.66 K)
  nose potential ES     =       -10.107652
  nose kinetic   EPS    =         0.026881
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351551 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3797: real time    0.5809
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        805.27        796.13

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    5.9222: real time    6.3111


--------------------------------------- Iteration   2228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1257
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5481: real time    1.5484
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0601: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7240: real time    1.7706

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.9849727E-02  (-0.8136333E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616573 magnetization 

  free energy =  -0.461710395265E+03  energy without entropy=  -0.461454949618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1080
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0606: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2639

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6335474E-05  (-0.6320948E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  0.7214

  free energy =  -0.461710401600E+03  energy without entropy=  -0.461454953375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8862: real time    0.8867
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9988: real time    1.0313

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3064133E-07  (-0.1119592E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616435 magnetization 

  free energy =  -0.461710401631E+03  energy without entropy=  -0.461454956934E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.90875  -628.12033  -626.78324     1.46796    -0.00672    -1.39043
  Hartree     4.56903     4.49604     3.93140    -0.14432     1.10562    -0.69605
  E(xc)    -439.49546  -439.56887  -439.56681    -0.01494    -0.01954     0.00528
  Local      23.58635    22.90797    23.88789    -0.43842    -3.13304     1.80498
  n-local   377.57446   377.57446   377.57446     0.00000     0.00000     0.00000
  augment    17.15238    17.15238    17.15238     0.00000     0.00000     0.00000
  Kinetic   619.58217   622.90989   621.65963     0.00800     0.03756     0.02249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.14869     9.44003     9.94422     0.87827    -2.01612    -0.25373
  in kB       2.24469     2.96417     3.12248     0.27578    -0.63306    -0.07967
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.98 kB
  Total+kin.     4.522       5.135       5.276       0.225      -0.538       0.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.71040163 eV

  energy  without entropy=     -461.45495693  energy(sigma->0) =     -461.58267928
 
 d Force =-0.9824776E-02[-0.301E-01, 0.104E-01]  d Energy =-0.9843389E-02 0.186E-04
 d Force =-0.6404466E-01[-0.108E+00,-0.197E-01]  d Ewald  =-0.6405915E-01 0.145E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.710402  see above
  kinetic energy EKIN   =        10.551375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.83 K)
  nose potential ES     =       -10.210980
  nose kinetic   EPS    =         0.017893
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352114 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3797: real time    0.5953
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        805.70        795.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    5.9626: real time    6.3897


--------------------------------------- Iteration   2229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    1.3478: real time    1.3483
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5242: real time    1.5674

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.1560363E-01  (-0.7680926E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0617899 magnetization 

  free energy =  -0.461694797975E+03  energy without entropy=  -0.461439837815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0610: real time    1.0614
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2705

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2866532E-05  (-0.2871884E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0617724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  0.7052

  free energy =  -0.461694800841E+03  energy without entropy=  -0.461439847423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8174: real time    0.8176
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9376: real time    0.9586

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1312446E-07  (-0.6278213E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0617724 magnetization 

  free energy =  -0.461694800828E+03  energy without entropy=  -0.461439843043E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.95744  -628.04643  -626.72913     1.52823    -0.03929    -1.32677
  Hartree     4.53273     4.53166     3.99270    -0.18413     1.10018    -0.69815
  E(xc)    -439.50676  -439.57194  -439.57646    -0.01359    -0.01970     0.00544
  Local      23.68714    22.77663    23.75298    -0.31914    -3.13558     1.79799
  n-local   377.61308   377.61308   377.61308     0.00000     0.00000     0.00000
  augment    17.15340    17.15340    17.15340     0.00000     0.00000     0.00000
  Kinetic   619.67683   622.84498   621.68769    -0.01946     0.03341     0.00682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.28747     9.38987     9.98277     0.99191    -2.06098    -0.21467
  in kB       2.28826     2.94841     3.13459     0.31146    -0.64715    -0.06741
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.01 kB
  Total+kin.     4.578       5.139       5.311       0.258      -0.551       0.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69480083 eV

  energy  without entropy=     -461.43984304  energy(sigma->0) =     -461.56732194
 
 d Force =-0.1562299E-01[-0.360E-01, 0.475E-02]  d Energy =-0.1560080E-01-0.222E-04
 d Force =-0.7929615E-01[-0.124E+00,-0.348E-01]  d Ewald  =-0.7931082E-01 0.147E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.694801  see above
  kinetic energy EKIN   =        10.624394
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.09 K)
  nose potential ES     =       -10.292217
  nose kinetic   EPS    =         0.010089
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352535 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3803: real time    0.6092
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        805.90        795.90

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.6894: real time    6.1234


--------------------------------------- Iteration   2230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1198
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4880: real time    1.4888
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6640: real time    1.7044

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.2134328E-01  (-0.8474598E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619432 magnetization 

  free energy =  -0.461673457561E+03  energy without entropy=  -0.461418879559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0605: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2708

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5427881E-05  (-0.5409755E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.461673462989E+03  energy without entropy=  -0.461418881736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1867
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.9085: real time    0.9087
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0359: real time    1.1259

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.3547029E-09  (-0.1094035E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619318 magnetization 

  free energy =  -0.461673462989E+03  energy without entropy=  -0.461418885602E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.99744  -627.97656  -626.66469     1.58406    -0.07991    -1.25117
  Hartree     4.50291     4.56446     4.05902    -0.22220     1.08845    -0.69870
  E(xc)    -439.51803  -439.57522  -439.58699    -0.01219    -0.01942     0.00575
  Local      23.76875    22.65202    23.60549    -0.20282    -3.11163     1.79039
  n-local   377.65165   377.65165   377.65165     0.00000     0.00000     0.00000
  augment    17.15468    17.15468    17.15468     0.00000     0.00000     0.00000
  Kinetic   619.77693   622.78061   621.72252    -0.04687     0.02695    -0.00939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42797     9.34015    10.03019     1.09998    -2.09557    -0.16312
  in kB       2.33238     2.93280     3.14947     0.34539    -0.65801    -0.05122
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.04 kB
  Total+kin.     4.627       5.136       5.345       0.290      -0.564       0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67346299 eV

  energy  without entropy=     -461.41888560  energy(sigma->0) =     -461.54617430
 
 d Force =-0.2133836E-01[-0.417E-01,-0.101E-02]  d Energy =-0.2133784E-01-0.520E-06
 d Force =-0.9429579E-01[-0.139E+00,-0.498E-01]  d Ewald  =-0.9431022E-01 0.144E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.673463  see above
  kinetic energy EKIN   =        10.666055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.39 K)
  nose potential ES     =       -10.349562
  nose kinetic   EPS    =         0.004234
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352736 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.6221
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        805.47        796.21

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9384: real time    6.4477


--------------------------------------- Iteration   2231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6034: real time    1.6036
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7791: real time    1.8205

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2678749E-01  (-0.9419738E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0621278 magnetization 

  free energy =  -0.461646675501E+03  energy without entropy=  -0.461392375835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0600: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7559749E-05  (-0.7556845E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0621165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895

  free energy =  -0.461646683061E+03  energy without entropy=  -0.461392390041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9636: real time    0.9639
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0888: real time    1.1042

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5490847E-07  (-0.1225830E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0621165 magnetization 

  free energy =  -0.461646683116E+03  energy without entropy=  -0.461392386246E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.02756  -627.91180  -626.59072     1.63468    -0.12858    -1.16471
  Hartree     4.47774     4.59703     4.12988    -0.25816     1.07050    -0.69801
  E(xc)    -439.52855  -439.57926  -439.59732    -0.01070    -0.01875     0.00619
  Local      23.83236    22.53234    23.44668    -0.09060    -3.06129     1.78289
  n-local   377.69604   377.69604   377.69604     0.00000     0.00000     0.00000
  augment    17.15617    17.15617    17.15617     0.00000     0.00000     0.00000
  Kinetic   619.88067   622.71828   621.76346    -0.07412     0.01807    -0.02539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57538     9.29730    10.09269     1.20109    -2.12004    -0.09904
  in kB       2.37866     2.91935     3.16910     0.37714    -0.66569    -0.03110
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.06 kB
  Total+kin.     4.671       5.129       5.376       0.320      -0.575       0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64668312 eV

  energy  without entropy=     -461.39238625  energy(sigma->0) =     -461.51953468
 
 d Force =-0.2678629E-01[-0.471E-01,-0.645E-02]  d Energy =-0.2677987E-01-0.641E-05
 d Force =-0.1085971E+00[-0.153E+00,-0.642E-01]  d Ewald  =-0.1086110E+00 0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.646683  see above
  kinetic energy EKIN   =        10.675101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.67 K)
  nose potential ES     =       -10.381987
  nose kinetic   EPS    =         0.000828
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352741 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.6097
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        805.90        796.21

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1019: real time    6.5259


--------------------------------------- Iteration   2232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5413: real time    1.5436
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7171: real time    1.7608

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.3180644E-01  (-0.9676323E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0623292 magnetization 

  free energy =  -0.461614876620E+03  energy without entropy=  -0.461360774927E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1186
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0443: real time    1.0446
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2217: real time    1.2575

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7735428E-05  (-0.7713228E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0623195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6404
  0.6404

  free energy =  -0.461614884356E+03  energy without entropy=  -0.461360780002E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9850: real time    0.9852
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1100: real time    1.1250

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3538571E-07  (-0.1443052E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0623195 magnetization 

  free energy =  -0.461614884391E+03  energy without entropy=  -0.461360783500E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2173: real time    0.2174
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.04687  -627.85314  -626.50828     1.67943    -0.18511    -1.06865
  Hartree     4.45989     4.62606     4.20453    -0.29160     1.04647    -0.69619
  E(xc)    -439.53853  -439.58469  -439.60685    -0.00918    -0.01779     0.00672
  Local      23.87482    22.42194    23.27827     0.01642    -2.98493     1.77596
  n-local   377.74546   377.74546   377.74546     0.00000     0.00000     0.00000
  augment    17.15780    17.15780    17.15780     0.00000     0.00000     0.00000
  Kinetic   619.98593   622.65930   621.80991    -0.10127     0.00652    -0.04055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72702     9.26124    10.16935     1.29380    -2.13483    -0.02271
  in kB       2.42628     2.90803     3.19317     0.40625    -0.67033    -0.00713
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.08 kB
  Total+kin.     4.710       5.116       5.406       0.348      -0.586       0.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61488439 eV

  energy  without entropy=     -461.36078350  energy(sigma->0) =     -461.48783395
 
 d Force =-0.3183638E-01[-0.521E-01,-0.116E-01]  d Energy =-0.3179872E-01-0.377E-04
 d Force =-0.1217732E+00[-0.166E+00,-0.777E-01]  d Ewald  =-0.1217867E+00 0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2088


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.614884  see above
  kinetic energy EKIN   =        10.651527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.94 K)
  nose potential ES     =       -10.389269
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352574 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3761: real time    0.5846
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        805.90        795.74

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0356: real time    6.4520


--------------------------------------- Iteration   2233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5586: real time    1.5590
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7346: real time    1.7724

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3638066E-01  (-0.9950038E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0625464 magnetization 

  free energy =  -0.461578503693E+03  energy without entropy=  -0.461324521822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2870

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7735290E-05  (-0.7702770E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0625486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.461578511428E+03  energy without entropy=  -0.461324537045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1096
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9448: real time    0.9452
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0699: real time    1.0838

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.5579250E-07  (-0.1509142E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0625486 magnetization 

  free energy =  -0.461578511484E+03  energy without entropy=  -0.461324532491E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.05462  -627.80151  -626.41873     1.71779    -0.24916    -0.96441
  Hartree     4.44716     4.65422     4.28225    -0.32218     1.01663    -0.69359
  E(xc)    -439.54888  -439.59189  -439.61561    -0.00770    -0.01660     0.00726
  Local      23.89840    22.31873    23.10228     0.11730    -2.88355     1.77036
  n-local   377.79261   377.79261   377.79261     0.00000     0.00000     0.00000
  augment    17.15968    17.15968    17.15968     0.00000     0.00000     0.00000
  Kinetic   620.09095   622.60520   621.86096    -0.12821    -0.00780    -0.05420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.87381     9.22555    10.25194     1.37700    -2.14048     0.06543
  in kB       2.47237     2.89682     3.21911     0.43238    -0.67211     0.02054
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.09 kB
  Total+kin.     4.740       5.097       5.431       0.373      -0.596       0.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57851148 eV

  energy  without entropy=     -461.32453249  energy(sigma->0) =     -461.45152199
 
 d Force =-0.3636619E-01[-0.565E-01,-0.162E-01]  d Energy =-0.3637291E-01 0.672E-05
 d Force =-0.1334210E+00[-0.177E+00,-0.898E-01]  d Ewald  =-0.1334333E+00 0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2213


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.578511  see above
  kinetic energy EKIN   =        10.596580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.23 K)
  nose potential ES     =       -10.371990
  nose kinetic   EPS    =         0.001753
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352168 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.6040
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.39 KBytes
  max/ min on nodes  :        806.33        795.98

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0556: real time    6.4813


--------------------------------------- Iteration   2234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1260
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5756: real time    1.5761
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0157
    --------------------------------------------
      LOOP:  cpu time    1.7526: real time    1.8201

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4017302E-01  (-0.1124626E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0627945 magnetization 

  free energy =  -0.461538338412E+03  energy without entropy=  -0.461284424013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1255
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0514: real time    1.0521
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2253: real time    1.2615

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1192057E-04  (-0.1193317E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0627967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126

  free energy =  -0.461538350332E+03  energy without entropy=  -0.461284433187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9783: real time    0.9786
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1056: real time    1.1223

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1150397E-06  (-0.1972562E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0627967 magnetization 

  free energy =  -0.461538350447E+03  energy without entropy=  -0.461284435681E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.05030  -627.75773  -626.32364     1.74933    -0.32027    -0.85349
  Hartree     4.44179     4.67822     4.36241    -0.34954     0.98132    -0.69044
  E(xc)    -439.56055  -439.60096  -439.62416    -0.00630    -0.01517     0.00777
  Local      23.90099    22.22684    22.92076     0.21102    -2.75839     1.76663
  n-local   377.84431   377.84431   377.84431     0.00000     0.00000     0.00000
  augment    17.16171    17.16171    17.16171     0.00000     0.00000     0.00000
  Kinetic   620.19352   622.55694   621.91560    -0.15494    -0.02505    -0.06566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01998     9.19784    10.34550     1.44956    -2.13757     0.16482
  in kB       2.51827     2.88812     3.24848     0.45516    -0.67120     0.05175
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.10 kB
  Total+kin.     4.764       5.074       5.453       0.396      -0.605       0.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53835045 eV

  energy  without entropy=     -461.28443568  energy(sigma->0) =     -461.41139306
 
 d Force =-0.4016906E-01[-0.600E-01,-0.203E-01]  d Energy =-0.4016104E-01-0.803E-05
 d Force =-0.1431709E+00[-0.186E+00,-0.100E+00]  d Ewald  =-0.1431825E+00 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.538350  see above
  kinetic energy EKIN   =        10.512777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.63 K)
  nose potential ES     =       -10.331505
  nose kinetic   EPS    =         0.005476
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351602 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5431
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.23 KBytes
  max/ min on nodes  :        805.86        796.21

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0798: real time    6.4627


--------------------------------------- Iteration   2235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5484: real time    1.5489
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7243: real time    1.7662

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4305855E-01  (-0.1112471E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630521 magnetization 

  free energy =  -0.461495291784E+03  energy without entropy=  -0.461241392207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0935: real time    1.0938
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2826: real time    1.2990

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8849229E-05  (-0.8844312E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.461495300633E+03  energy without entropy=  -0.461241408444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0398: real time    1.0402
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1517: real time    1.1906

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6052551E-07  (-0.1677538E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630581 magnetization 

  free energy =  -0.461495300694E+03  energy without entropy=  -0.461241403805E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.03365  -627.72253  -626.22477     1.77378    -0.39783    -0.73744
  Hartree     4.44158     4.70102     4.44388    -0.37324     0.94100    -0.68699
  E(xc)    -439.57379  -439.61177  -439.63330    -0.00495    -0.01342     0.00825
  Local      23.88527    22.14369    22.73660     0.29660    -2.61136     1.76526
  n-local   377.89559   377.89559   377.89559     0.00000     0.00000     0.00000
  augment    17.16385    17.16385    17.16385     0.00000     0.00000     0.00000
  Kinetic   620.29200   622.51561   621.97242    -0.18141    -0.04525    -0.07440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15937     9.17397    10.44278     1.51079    -2.12685     0.27468
  in kB       2.56204     2.88062     3.27903     0.47439    -0.66783     0.08625
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.10 kB
  Total+kin.     4.781       5.045       5.470       0.415      -0.613       0.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49530069 eV

  energy  without entropy=     -461.24140380  energy(sigma->0) =     -461.36835225
 
 d Force =-0.4304932E-01[-0.627E-01,-0.234E-01]  d Energy =-0.4304975E-01 0.432E-06
 d Force =-0.1507189E+00[-0.193E+00,-0.108E+00]  d Ewald  =-0.1507295E+00 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.495301  see above
  kinetic energy EKIN   =        10.403762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.24 K)
  nose potential ES     =       -10.269880
  nose kinetic   EPS    =         0.010545
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350874 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3774: real time    0.5742
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6405.39 KBytes
  max/ min on nodes  :        805.62        796.41

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1512: real time    6.5525


--------------------------------------- Iteration   2236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4971: real time    1.4977
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6737: real time    1.7146

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.4489052E-01  (-0.1067797E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633164 magnetization 

  free energy =  -0.461450410113E+03  energy without entropy=  -0.461196498241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1128
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0697: real time    1.0700
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7071945E-05  (-0.7065708E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302

  free energy =  -0.461450417185E+03  energy without entropy=  -0.461196503193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1123
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1825: real time    1.2007

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4018784E-07  (-0.1567377E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633271 magnetization 

  free energy =  -0.461450417225E+03  energy without entropy=  -0.461196505520E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0665
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2255: real time    0.2257
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.00462  -627.69649  -626.12399     1.79099    -0.48112    -0.61783
  Hartree     4.44866     4.71894     4.52610    -0.39316     0.89617    -0.68345
  E(xc)    -439.58791  -439.62391  -439.64369    -0.00361    -0.01128     0.00869
  Local      23.84960    22.07383    22.55197     0.37335    -2.44442     1.76665
  n-local   377.94668   377.94668   377.94668     0.00000     0.00000     0.00000
  augment    17.16607    17.16607    17.16607     0.00000     0.00000     0.00000
  Kinetic   620.38469   622.48148   622.03038    -0.20748    -0.06837    -0.07997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.29167     9.15510    10.54201     1.56010    -2.10903     0.39409
  in kB       2.60358     2.87470     3.31019     0.48987    -0.66223     0.12375
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.10 kB
  Total+kin.     4.790       5.014       5.483       0.431      -0.621       0.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45041723 eV

  energy  without entropy=     -461.19650552  energy(sigma->0) =     -461.32346137
 
 d Force =-0.4489653E-01[-0.642E-01,-0.256E-01]  d Energy =-0.4488347E-01-0.131E-04
 d Force =-0.1558232E+00[-0.197E+00,-0.114E+00]  d Ewald  =-0.1558326E+00 0.942E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.450417  see above
  kinetic energy EKIN   =        10.274030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.21 K)
  nose potential ES     =       -10.189803
  nose kinetic   EPS    =         0.016155
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350036 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3746: real time    0.5761
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        805.23        795.78

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1047: real time    6.4927


--------------------------------------- Iteration   2237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5124: real time    1.5128
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0602
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6878: real time    1.7284

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4561556E-01  (-0.1055813E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635887 magnetization 

  free energy =  -0.461404801622E+03  energy without entropy=  -0.461150848345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0558: real time    1.0561
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2446: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6151461E-05  (-0.6125319E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  0.6949

  free energy =  -0.461404807773E+03  energy without entropy=  -0.461150860467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1090
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9253: real time    0.9254
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0479: real time    1.0634

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5724814E-08  (-0.1212704E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636032 magnetization 

  free energy =  -0.461404807779E+03  energy without entropy=  -0.461150855880E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.96340  -627.68008  -626.02329     1.80095    -0.56933    -0.49621
  Hartree     4.46028     4.73502     4.60802    -0.40905     0.84741    -0.68004
  E(xc)    -439.60183  -439.63696  -439.65561    -0.00229    -0.00878     0.00913
  Local      23.79748    22.01461    22.36974     0.44062    -2.26009     1.77114
  n-local   377.99239   377.99239   377.99239     0.00000     0.00000     0.00000
  augment    17.16833    17.16833    17.16833     0.00000     0.00000     0.00000
  Kinetic   620.47028   622.45483   622.08807    -0.23298    -0.09428    -0.08203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.41204     9.13666    10.63615     1.59724    -2.08507     0.52199
  in kB       2.64138     2.86891     3.33975     0.50153    -0.65471     0.16391
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.09 kB
  Total+kin.     4.793       4.978       5.490       0.444      -0.627       0.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40480778 eV

  energy  without entropy=     -461.15085588  energy(sigma->0) =     -461.27783183
 
 d Force =-0.4561642E-01[-0.646E-01,-0.267E-01]  d Energy =-0.4560945E-01-0.697E-05
 d Force =-0.1583281E+00[-0.199E+00,-0.118E+00]  d Ewald  =-0.1583362E+00 0.815E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.404808  see above
  kinetic energy EKIN   =        10.128694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.69 K)
  nose potential ES     =       -10.094475
  nose kinetic   EPS    =         0.021490
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349099 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5750
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        804.57        795.23

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9805: real time    6.3765


--------------------------------------- Iteration   2238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1230
    SETDIJ:  cpu time    0.0306: real time    0.0308
     EDDAV:  cpu time    1.5604: real time    1.5607
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7416: real time    1.7847

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.4516055E-01  (-0.1105751E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0638639 magnetization 

  free energy =  -0.461359647223E+03  energy without entropy=  -0.461105639316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0626: real time    1.0628
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2538: real time    1.2728

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7289506E-05  (-0.7291778E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0638823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  0.7503

  free energy =  -0.461359654513E+03  energy without entropy=  -0.461105645910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8784: real time    0.8788
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0065: real time    1.0201

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3462992E-07  (-0.1180548E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0638823 magnetization 

  free energy =  -0.461359654548E+03  energy without entropy=  -0.461105647047E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.91037  -627.67361  -625.92462     1.80373    -0.66155    -0.37403
  Hartree     4.47844     4.74587     4.68894    -0.42069     0.79528    -0.67692
  E(xc)    -439.61460  -439.65052  -439.66886    -0.00101    -0.00602     0.00956
  Local      23.72772    21.97005    22.19236     0.49775    -2.06077     1.77894
  n-local   378.03513   378.03513   378.03513     0.00000     0.00000     0.00000
  augment    17.17061    17.17061    17.17061     0.00000     0.00000     0.00000
  Kinetic   620.54747   622.43568   622.14429    -0.25793    -0.12294    -0.08027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52291     9.12173    10.72635     1.62184    -2.05599     0.65728
  in kB       2.67619     2.86422     3.36807     0.50926    -0.64558     0.20639
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.07 kB
  Total+kin.     4.791       4.941       5.493       0.453      -0.633       0.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35965455 eV

  energy  without entropy=     -461.10564705  energy(sigma->0) =     -461.23265080
 
 d Force =-0.4516956E-01[-0.637E-01,-0.266E-01]  d Energy =-0.4515323E-01-0.163E-04
 d Force =-0.1581511E+00[-0.198E+00,-0.118E+00]  d Ewald  =-0.1581579E+00 0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2648


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.359655  see above
  kinetic energy EKIN   =         9.973195
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.86 K)
  nose potential ES     =        -9.987480
  nose kinetic   EPS    =         0.025827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348113 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6157
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        803.36        794.96

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9964: real time    6.4805


--------------------------------------- Iteration   2239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6154: real time    1.6158
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7922: real time    1.8334

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4347506E-01  (-0.1152455E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641377 magnetization 

  free energy =  -0.461316179448E+03  energy without entropy=  -0.461062101280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.1814: real time    1.1816
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3673: real time    1.3898

 eigenvalue-minimisations  :   628
 total energy-change (2. order) :-0.6337639E-05  (-0.6334435E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  0.6664

  free energy =  -0.461316185786E+03  energy without entropy=  -0.461062111749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1094
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9166: real time    0.9168
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0331: real time    1.0564

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8353709E-08  (-0.1103146E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641573 magnetization 

  free energy =  -0.461316185794E+03  energy without entropy=  -0.461062108634E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.84611  -627.67727  -625.82994     1.79954    -0.75687    -0.25264
  Hartree     4.50062     4.75449     4.76761    -0.42799     0.74040    -0.67438
  E(xc)    -439.62582  -439.66424  -439.68283     0.00020    -0.00311     0.00994
  Local      23.64403    21.93737    22.02267     0.54441    -1.84917     1.79038
  n-local   378.07287   378.07287   378.07287     0.00000     0.00000     0.00000
  augment    17.17284    17.17284    17.17284     0.00000     0.00000     0.00000
  Kinetic   620.61538   622.42359   622.19773    -0.28215    -0.15406    -0.07466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.62231     9.10817    10.80946     1.63402    -2.02280     0.79863
  in kB       2.70740     2.85996     3.39416     0.51308    -0.63516     0.25077
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.06 kB
  Total+kin.     4.785       4.902       5.491       0.458      -0.639       0.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31618579 eV

  energy  without entropy=     -461.06210863  energy(sigma->0) =     -461.18914721
 
 d Force =-0.4346665E-01[-0.616E-01,-0.254E-01]  d Energy =-0.4346875E-01 0.211E-05
 d Force =-0.1552882E+00[-0.194E+00,-0.116E+00]  d Ewald  =-0.1552934E+00 0.524E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.316186  see above
  kinetic energy EKIN   =         9.813134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.89 K)
  nose potential ES     =        -9.872653
  nose kinetic   EPS    =         0.028621
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347084 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5507
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        802.66        794.92

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1857: real time    6.5431


--------------------------------------- Iteration   2240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4897: real time    1.4901
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6665: real time    1.7041

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.4054640E-01  (-0.1100027E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0643994 magnetization 

  free energy =  -0.461275639382E+03  energy without entropy=  -0.461021481561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0728: real time    1.0732
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2832

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4933005E-05  (-0.4942902E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0644133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  0.7372

  free energy =  -0.461275644315E+03  energy without entropy=  -0.461021484887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1109
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8744: real time    0.8748
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9984: real time    1.0159

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1926401E-07  (-0.8287468E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0644133 magnetization 

  free energy =  -0.461275644335E+03  energy without entropy=  -0.461021485798E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.77131  -627.69109  -625.74109     1.78866    -0.85429    -0.13327
  Hartree     4.52801     4.75791     4.84380    -0.43080     0.68340    -0.67245
  E(xc)    -439.63546  -439.67778  -439.69668     0.00136    -0.00009     0.01026
  Local      23.54630    21.92005    21.86222     0.58016    -1.62799     1.80539
  n-local   378.11088   378.11088   378.11088     0.00000     0.00000     0.00000
  augment    17.17491    17.17491    17.17491     0.00000     0.00000     0.00000
  Kinetic   620.67290   622.41770   622.24781    -0.30566    -0.18752    -0.06510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71474     9.10108    10.89035     1.63372    -1.98649     0.94484
  in kB       2.73642     2.85773     3.41956     0.51299    -0.62376     0.29668
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.04 kB
  Total+kin.     4.776       4.865       5.488       0.460      -0.643       0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27564433 eV

  energy  without entropy=     -461.02148580  energy(sigma->0) =     -461.14856507
 
 d Force =-0.4056253E-01[-0.582E-01,-0.229E-01]  d Energy =-0.4054146E-01-0.211E-04
 d Force =-0.1498250E+00[-0.188E+00,-0.112E+00]  d Ewald  =-0.1498289E+00 0.389E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.275644  see above
  kinetic energy EKIN   =         9.653939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.94 K)
  nose potential ES     =        -9.753944
  nose kinetic   EPS    =         0.029563
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346086 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5981
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        803.48        795.27

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9198: real time    6.3360


--------------------------------------- Iteration   2241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4050: real time    1.4057
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5811: real time    1.6239

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.3655119E-01  (-0.1043232E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0646266 magnetization 

  free energy =  -0.461239093124E+03  energy without entropy=  -0.460984837118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3479128E-05  (-0.3453606E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0646459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.6474

  free energy =  -0.461239096603E+03  energy without entropy=  -0.460984842380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1099
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8352: real time    0.8355
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9595: real time    0.9736

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2035858E-07  (-0.7145088E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0646459 magnetization 

  free energy =  -0.461239096583E+03  energy without entropy=  -0.460984840832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2260: real time    0.2264
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.68684  -627.71496  -625.65980     1.77142    -0.95282    -0.01699
  Hartree     4.55868     4.75839     4.91646    -0.42916     0.62487    -0.67137
  E(xc)    -439.64361  -439.69078  -439.70958     0.00248     0.00303     0.01053
  Local      23.43780    21.91588    21.71335     0.60488    -1.40003     1.82411
  n-local   378.14029   378.14029   378.14029     0.00000     0.00000     0.00000
  augment    17.17678    17.17678    17.17678     0.00000     0.00000     0.00000
  Kinetic   620.71941   622.41725   622.29363    -0.32833    -0.22293    -0.05172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79103     9.09136    10.95963     1.62129    -1.94788     1.09456
  in kB       2.76038     2.85468     3.44132     0.50908    -0.61163     0.34369
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.02 kB
  Total+kin.     4.765       4.827       5.481       0.458      -0.647       0.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23909658 eV

  energy  without entropy=     -460.98484083  energy(sigma->0) =     -461.11196871
 
 d Force =-0.3653925E-01[-0.538E-01,-0.192E-01]  d Energy =-0.3654775E-01 0.850E-05
 d Force =-0.1418951E+00[-0.179E+00,-0.105E+00]  d Ewald  =-0.1418979E+00 0.282E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.239097  see above
  kinetic energy EKIN   =         9.500679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.18 K)
  nose potential ES     =        -9.635280
  nose kinetic   EPS    =         0.028601
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345098 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5912
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        803.83        795.23

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.7772: real time    6.1793


--------------------------------------- Iteration   2242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4265: real time    1.4268
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6034: real time    1.6446

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.3152248E-01  (-0.9930146E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0648311 magnetization 

  free energy =  -0.461207574122E+03  energy without entropy=  -0.460953201248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2651

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4214077E-05  (-0.4207625E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0648501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6751
  0.6751

  free energy =  -0.461207578336E+03  energy without entropy=  -0.460953205268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1221
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8620: real time    0.8622
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9890: real time    1.0132

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.6185928E-08  (-0.8004595E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0648501 magnetization 

  free energy =  -0.461207578343E+03  energy without entropy=  -0.460953205785E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0674
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.59365  -627.74863  -625.58762     1.74821    -1.05149     0.09526
  Hartree     4.59311     4.75389     4.98521    -0.42296     0.56552    -0.67114
  E(xc)    -439.65020  -439.70284  -439.72093     0.00353     0.00627     0.01077
  Local      23.31920    21.92712    21.57758     0.61836    -1.16825     1.84634
  n-local   378.17097   378.17097   378.17097     0.00000     0.00000     0.00000
  augment    17.17841    17.17841    17.17841     0.00000     0.00000     0.00000
  Kinetic   620.75478   622.42103   622.33461    -0.35013    -0.25998    -0.03459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.86113     9.08847    11.02674     1.59702    -1.90792     1.24665
  in kB       2.78239     2.85377     3.46239     0.50146    -0.59909     0.39145
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.01 kB
  Total+kin.     4.754       4.794       5.474       0.452      -0.650       0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20757834 eV

  energy  without entropy=     -460.95320578  energy(sigma->0) =     -461.08039206
 
 d Force =-0.3152154E-01[-0.485E-01,-0.146E-01]  d Energy =-0.3151824E-01-0.330E-05
 d Force =-0.1316982E+00[-0.168E+00,-0.951E-01]  d Ewald  =-0.1316998E+00 0.164E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.207578  see above
  kinetic energy EKIN   =         9.357912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.75 K)
  nose potential ES     =        -9.520444
  nose kinetic   EPS    =         0.025923
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344187 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5866
    FEWALD:  cpu time    0.0238: real time    0.0245

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        804.06        796.21

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8346: real time    6.2305


--------------------------------------- Iteration   2243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5273: real time    1.5276
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7035: real time    1.7465

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2564595E-01  (-0.9967577E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0650086 magnetization 

  free energy =  -0.461181932382E+03  energy without entropy=  -0.460927414955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0471: real time    1.0476
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0608: real time    0.0614
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2397: real time    1.2547

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4842780E-05  (-0.4828450E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0650264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.461181937225E+03  energy without entropy=  -0.460927421019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1393
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8447: real time    0.8451
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9540: real time    1.0134

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.5794391E-08  (-0.8723708E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0650264 magnetization 

  free energy =  -0.461181937231E+03  energy without entropy=  -0.460927420353E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.49281  -627.79168  -625.52592     1.71946    -1.14930     0.20274
  Hartree     4.62988     4.74620     5.04932    -0.41235     0.50598    -0.67194
  E(xc)    -439.65493  -439.71355  -439.73043     0.00449     0.00959     0.01103
  Local      23.19299    21.95198    21.45668     0.62076    -0.93549     1.87215
  n-local   378.19642   378.19642   378.19642     0.00000     0.00000     0.00000
  augment    17.17982    17.17982    17.17982     0.00000     0.00000     0.00000
  Kinetic   620.77929   622.42768   622.37021    -0.37094    -0.29814    -0.01413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91916     9.08538    11.08459     1.56143    -1.86736     1.39985
  in kB       2.80061     2.85280     3.48055     0.49029    -0.58635     0.43955
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.99 kB
  Total+kin.     4.742       4.762       5.466       0.443      -0.653       0.560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18193723 eV

  energy  without entropy=     -460.92742035  energy(sigma->0) =     -461.05467879
 
 d Force =-0.2565899E-01[-0.423E-01,-0.898E-02]  d Energy =-0.2564111E-01-0.179E-04
 d Force =-0.1194845E+00[-0.155E+00,-0.836E-01]  d Ewald  =-0.1194849E+00 0.389E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.181937  see above
  kinetic energy EKIN   =         9.229592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.76 K)
  nose potential ES     =        -9.412958
  nose kinetic   EPS    =         0.021920
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343383 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5768
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        803.52        795.94

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8798: real time    6.3184


--------------------------------------- Iteration   2244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1237
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4880: real time    1.4883
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6649: real time    1.7079

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1902942E-01  (-0.8211734E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0651545 magnetization 

  free energy =  -0.461162907808E+03  energy without entropy=  -0.460908211927E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0658: real time    1.0662
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2558: real time    1.2747

 eigenvalue-minimisations  :   548
 total energy-change (2. order) :-0.3894276E-05  (-0.3877363E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0651721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.461162911702E+03  energy without entropy=  -0.460908215717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8857: real time    0.8859
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0101: real time    1.0353

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.5769834E-08  (-0.7031122E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0651721 magnetization 

  free energy =  -0.461162911696E+03  energy without entropy=  -0.460908216203E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.38543  -627.84356  -625.47587     1.68561    -1.24528     0.30485
  Hartree     4.66899     4.73380     5.10855    -0.39735     0.44686    -0.67381
  E(xc)    -439.65735  -439.72253  -439.73794     0.00533     0.01290     0.01130
  Local      23.06022    21.99195    21.35174     0.61210    -0.70454     1.90132
  n-local   378.21134   378.21134   378.21134     0.00000     0.00000     0.00000
  augment    17.18098    17.18098    17.18098     0.00000     0.00000     0.00000
  Kinetic   620.79332   622.43577   622.40006    -0.39064    -0.33708     0.00954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96058     9.07625    11.12737     1.51506    -1.82714     1.55320
  in kB       2.81362     2.84994     3.49399     0.47573    -0.57372     0.48770
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.97 kB
  Total+kin.     4.730       4.733       5.456       0.430      -0.655       0.592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16291170 eV

  energy  without entropy=     -460.90821620  energy(sigma->0) =     -461.03556395
 
 d Force =-0.1904584E-01[-0.354E-01,-0.266E-02]  d Energy =-0.1902553E-01-0.203E-04
 d Force =-0.1055511E+00[-0.141E+00,-0.703E-01]  d Ewald  =-0.1055505E+00-0.667E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2259


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.162912  see above
  kinetic energy EKIN   =         9.119089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.33 K)
  nose potential ES     =        -9.315990
  nose kinetic   EPS    =         0.017119
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342694 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6780
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        803.36        796.41

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9183: real time    6.4528


--------------------------------------- Iteration   2245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1256
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5531: real time    1.5534
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7303: real time    1.7758

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1178456E-01  (-0.8366467E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0652677 magnetization 

  free energy =  -0.461151127146E+03  energy without entropy=  -0.460896210726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0585: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2460: real time    1.2651

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5527637E-05  (-0.5515265E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0652801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.461151132674E+03  energy without entropy=  -0.460896216259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8949: real time    0.8953
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0215: real time    1.0391

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1581566E-07  (-0.9718459E-07)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0652801 magnetization 

  free energy =  -0.461151132689E+03  energy without entropy=  -0.460896216358E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.27269  -627.90357  -625.43840     1.64712    -1.33849     0.40114
  Hartree     4.70945     4.71813     5.16245    -0.37815     0.38879    -0.67686
  E(xc)    -439.65718  -439.72939  -439.74336     0.00602     0.01611     0.01159
  Local      22.92286    22.04536    21.26382     0.59267    -0.47808     1.93383
  n-local   378.21830   378.21830   378.21830     0.00000     0.00000     0.00000
  augment    17.18185    17.18185    17.18185     0.00000     0.00000     0.00000
  Kinetic   620.79757   622.44362   622.42401    -0.40905    -0.37636     0.03574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98868     9.06281    11.15717     1.45861    -1.78803     1.70544
  in kB       2.82244     2.84572     3.50335     0.45800    -0.56144     0.53551
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.96 kB
  Total+kin.     4.719       4.706       5.445       0.414      -0.657       0.624


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15113269 eV

  energy  without entropy=     -460.89621636  energy(sigma->0) =     -461.02367452
 
 d Force =-0.1177293E-01[-0.279E-01, 0.435E-02]  d Energy =-0.1177901E-01 0.608E-05
 d Force =-0.9020646E-01[-0.125E+00,-0.554E-01]  d Ewald  =-0.9020453E-01-0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.151133  see above
  kinetic energy EKIN   =         9.029179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.53 K)
  nose potential ES     =        -9.232266
  nose kinetic   EPS    =         0.012110
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342110 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.6012
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        802.81        796.02

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9823: real time    6.4036


--------------------------------------- Iteration   2246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1287
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5819: real time    1.5823
       DOS:  cpu time    0.0024: real time    0.0166
    CHARGE:  cpu time    0.0601: real time    0.0660
    MIXING:  cpu time    0.0045: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    1.7583: real time    1.8321

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4083154E-02  (-0.8838827E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0653343 magnetization 

  free energy =  -0.461147049519E+03  energy without entropy=  -0.460891863558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0587: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2333: real time    1.2638

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5846460E-05  (-0.5846221E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0653428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  0.7551

  free energy =  -0.461147055366E+03  energy without entropy=  -0.460891869103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8515: real time    0.8518
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9714: real time    1.0035

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3873265E-07  (-0.8780339E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0653428 magnetization 

  free energy =  -0.461147055404E+03  energy without entropy=  -0.460891869321E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2278: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.15577  -627.97087  -625.41423     1.60444    -1.42799     0.49130
  Hartree     4.75108     4.69800     5.21094    -0.35484     0.33235    -0.68099
  E(xc)    -439.65444  -439.73381  -439.74655     0.00657     0.01922     0.01182
  Local      22.78198    22.11318    21.19341     0.56264    -0.25877     1.96935
  n-local   378.22172   378.22172   378.22172     0.00000     0.00000     0.00000
  augment    17.18235    17.18235    17.18235     0.00000     0.00000     0.00000
  Kinetic   620.79285   622.44951   622.44194    -0.42606    -0.41558     0.06425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.00829     9.04860    11.17810     1.39276    -1.75077     1.85573
  in kB       2.82860     2.84125     3.50992     0.43732    -0.54974     0.58270
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.94 kB
  Total+kin.     4.710       4.683       5.435       0.396      -0.658       0.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14705540 eV

  energy  without entropy=     -460.89186932  energy(sigma->0) =     -461.01946236
 
 d Force =-0.4091237E-02[-0.201E-01, 0.119E-01]  d Energy =-0.4077285E-02-0.140E-04
 d Force =-0.7379023E-01[-0.108E+00,-0.394E-01]  d Ewald  =-0.7378734E-01-0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147055  see above
  kinetic energy EKIN   =         8.961897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.44 K)
  nose potential ES     =        -9.164006
  nose kinetic   EPS    =         0.007473
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341692 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5839
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.79        796.25

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9540: real time    6.4130


--------------------------------------- Iteration   2247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.4250: real time    1.4255
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0058: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.6030: real time    1.6467

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.3809495E-02  (-0.8851460E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0653552 magnetization 

  free energy =  -0.461150864861E+03  energy without entropy=  -0.460895353751E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0360: real time    1.0362
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2282: real time    1.2453

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3273646E-05  (-0.3228393E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0653617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  0.6467

  free energy =  -0.461150868134E+03  energy without entropy=  -0.460895357481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1087
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8325: real time    0.8373
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9572: real time    0.9746

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1951230E-07  (-0.6825936E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0653617 magnetization 

  free energy =  -0.461150868115E+03  energy without entropy=  -0.460895357248E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.03591  -628.04447  -625.40383     1.55802    -1.51291     0.57516
  Hartree     4.79292     4.67490     5.25354    -0.32764     0.27811    -0.68629
  E(xc)    -439.64957  -439.73552  -439.74728     0.00703     0.02221     0.01197
  Local      22.63952    22.19345    21.14114     0.52245    -0.04918     2.00785
  n-local   378.22102   378.22102   378.22102     0.00000     0.00000     0.00000
  augment    17.18252    17.18252    17.18252     0.00000     0.00000     0.00000
  Kinetic   620.78022   622.45213   622.45392    -0.44153    -0.45422     0.09425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01923     9.03254    11.18953     1.31833    -1.71598     2.00294
  in kB       2.83203     2.83621     3.51351     0.41395    -0.53882     0.62892
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.93 kB
  Total+kin.     4.705       4.665       5.426       0.374      -0.659       0.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15086811 eV

  energy  without entropy=     -460.89535725  energy(sigma->0) =     -461.02311268
 
 d Force = 0.3815936E-02[-0.121E-01, 0.197E-01]  d Energy = 0.3812710E-02 0.323E-05
 d Force =-0.5666314E-01[-0.908E-01,-0.225E-01]  d Ewald  =-0.5665926E-01-0.387E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2195


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.150868  see above
  kinetic energy EKIN   =         8.918621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.10 K)
  nose potential ES     =        -9.112871
  nose kinetic   EPS    =         0.003705
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341413 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6394
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        803.44        797.34

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.7665: real time    6.2406


--------------------------------------- Iteration   2248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1262
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4323: real time    1.4325
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6087: real time    1.6547

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1172684E-01  (-0.9220208E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0653338 magnetization 

  free energy =  -0.461162594974E+03  energy without entropy=  -0.460906699483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1261: real time    0.1696
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0584: real time    1.0588
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0049: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2786: real time    1.3246

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3693157E-05  (-0.3686713E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0653384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7236
  0.7236

  free energy =  -0.461162598667E+03  energy without entropy=  -0.460906703217E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1266
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8520: real time    0.8524
       DOS:  cpu time    0.0024: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.9705: real time    1.0168

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1348008E-07  (-0.5878060E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0653384 magnetization 

  free energy =  -0.461162598680E+03  energy without entropy=  -0.460906703503E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0737: real time    0.0737
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.91433  -628.12325  -625.40745     1.50830    -1.59238     0.65264
  Hartree     4.83480     4.64801     5.29051    -0.29668     0.22663    -0.69276
  E(xc)    -439.64344  -439.73440  -439.74537     0.00743     0.02506     0.01200
  Local      22.49647    22.28650    21.10663     0.47242     0.14822     2.04909
  n-local   378.20796   378.20796   378.20796     0.00000     0.00000     0.00000
  augment    17.18233    17.18233    17.18233     0.00000     0.00000     0.00000
  Kinetic   620.76107   622.44998   622.46015    -0.45526    -0.49178     0.12551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01337     9.00563    11.18327     1.23620    -1.68424     2.14648
  in kB       2.83020     2.82776     3.51154     0.38817    -0.52885     0.67399
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.92 kB
  Total+kin.     4.700       4.648       5.416       0.350      -0.660       0.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16259868 eV

  energy  without entropy=     -460.90670350  energy(sigma->0) =     -461.03465109
 
 d Force = 0.1173825E-01[-0.421E-02, 0.277E-01]  d Energy = 0.1173057E-01 0.769E-05
 d Force =-0.3919410E-01[-0.733E-01,-0.514E-02]  d Ewald  =-0.3918938E-01-0.472E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2342


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.162599  see above
  kinetic energy EKIN   =         8.900067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.52 K)
  nose potential ES     =        -9.079929
  nose kinetic   EPS    =         0.001169
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341292 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.8290
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.85        797.93

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8450: real time    6.5991


--------------------------------------- Iteration   2249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1231
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.4495: real time    1.4502
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6268: real time    1.6735

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.1953067E-01  (-0.9555229E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0652728 magnetization 

  free energy =  -0.461182129335E+03  energy without entropy=  -0.460925787481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1503
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0383: real time    1.0387
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2291: real time    1.2813

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3482899E-05  (-0.3448117E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0652697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.461182132818E+03  energy without entropy=  -0.460925790127E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.8524: real time    0.8527
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9756: real time    0.9963

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2037041E-07  (-0.7313576E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0652697 magnetization 

  free energy =  -0.461182132798E+03  energy without entropy=  -0.460925791088E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.79225  -628.20594  -625.42508     1.45571    -1.66559     0.72377
  Hartree     4.87607     4.61841     5.32178    -0.26239     0.17839    -0.70038
  E(xc)    -439.63717  -439.73049  -439.74074     0.00781     0.02773     0.01197
  Local      22.35441    22.39055    21.08952     0.41328     0.33117     2.09286
  n-local   378.18224   378.18224   378.18224     0.00000     0.00000     0.00000
  augment    17.18176    17.18176    17.18176     0.00000     0.00000     0.00000
  Kinetic   620.73653   622.44174   622.46113    -0.46713    -0.52771     0.15725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99010     8.96677    11.15911     1.14727    -1.65601     2.28547
  in kB       2.82289     2.81556     3.50396     0.36024    -0.51999     0.71764
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.91 kB
  Total+kin.     4.695       4.634       5.404       0.324      -0.661       0.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18213280 eV

  energy  without entropy=     -460.92579109  energy(sigma->0) =     -461.05396194
 
 d Force = 0.1953787E-01[ 0.364E-02, 0.354E-01]  d Energy = 0.1953412E-01 0.375E-05
 d Force =-0.2175578E-01[-0.558E-01, 0.123E-01]  d Ewald  =-0.2175028E-01-0.550E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.2261


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.182133  see above
  kinetic energy EKIN   =         8.906379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.72 K)
  nose potential ES     =        -9.065638
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341338 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3747: real time    0.6252
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        802.62        798.28

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8168: real time    6.3150


--------------------------------------- Iteration   2250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1239
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5352: real time    1.5355
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0611: real time    0.0617
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7121: real time    1.7560

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2704800E-01  (-0.1014132E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0651559 magnetization 

  free energy =  -0.461209180817E+03  energy without entropy=  -0.460952329679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1247
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0507: real time    1.0509
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2713

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5140646E-05  (-0.5125106E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0651472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.461209185958E+03  energy without entropy=  -0.460952333779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1135: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8725: real time    0.8727
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0141: real time    1.0245

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3160176E-07  (-0.8940914E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0651472 magnetization 

  free energy =  -0.461209185989E+03  energy without entropy=  -0.460952334589E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.67090  -628.29117  -625.45649     1.40065    -1.73177     0.78866
  Hartree     4.91627     4.58553     5.34768    -0.22488     0.13393    -0.70907
  E(xc)    -439.63176  -439.72388  -439.73347     0.00816     0.03016     0.01193
  Local      22.21452    22.50548    21.08896     0.34538     0.49743     2.13880
  n-local   378.15526   378.15526   378.15526     0.00000     0.00000     0.00000
  augment    17.18073    17.18073    17.18073     0.00000     0.00000     0.00000
  Kinetic   620.70815   622.42587   622.45713    -0.47691    -0.56157     0.18912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96078     8.92633    11.12832     1.05240    -1.63182     2.41943
  in kB       2.81368     2.80286     3.49429     0.33045    -0.51239     0.75970
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.90 kB
  Total+kin.     4.695       4.623       5.395       0.296      -0.661       0.776


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20918599 eV

  energy  without entropy=     -460.95233459  energy(sigma->0) =     -461.08076029
 
 d Force = 0.2701585E-01[ 0.109E-01, 0.431E-01]  d Energy = 0.2705319E-01-0.373E-04
 d Force =-0.4706905E-02[-0.389E-01, 0.295E-01]  d Ewald  =-0.4701132E-02-0.577E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2196


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.209186  see above
  kinetic energy EKIN   =         8.937084
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.67 K)
  nose potential ES     =        -9.069842
  nose kinetic   EPS    =         0.000358
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341586 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.6461
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        802.73        798.05

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9634: real time    6.4451


--------------------------------------- Iteration   2251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3416: real time    1.3421
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5185: real time    1.5612

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.3389053E-01  (-0.1023752E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0649931 magnetization 

  free energy =  -0.461243076484E+03  energy without entropy=  -0.460985653141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1233
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2797

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2767306E-05  (-0.2728212E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0649884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7208
  0.7208

  free energy =  -0.461243079251E+03  energy without entropy=  -0.460985654833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1140
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8474: real time    0.8475
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9708: real time    0.9906

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.5696165E-08  (-0.5891463E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0649884 magnetization 

  free energy =  -0.461243079246E+03  energy without entropy=  -0.460985655729E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.55147  -628.37746  -625.50124     1.34353    -1.79019     0.84748
  Hartree     4.95501     4.55063     5.36816    -0.18454     0.09368    -0.71883
  E(xc)    -439.62780  -439.71476  -439.72379     0.00849     0.03234     0.01193
  Local      22.07789    22.62916    21.10423     0.26956     0.64500     2.18673
  n-local   378.12045   378.12045   378.12045     0.00000     0.00000     0.00000
  augment    17.17942    17.17942    17.17942     0.00000     0.00000     0.00000
  Kinetic   620.67766   622.40152   622.44894    -0.48445    -0.59279     0.22032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91968     8.87748    11.08468     0.95259    -1.61196     2.54763
  in kB       2.80077     2.78752     3.48058     0.29911    -0.50616     0.79995
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.90 kB
  Total+kin.     4.696       4.616       5.386       0.266      -0.662       0.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24307925 eV

  energy  without entropy=     -460.98565573  energy(sigma->0) =     -461.11436749
 
 d Force = 0.3389260E-01[ 0.176E-01, 0.501E-01]  d Energy = 0.3389326E-01-0.653E-06
 d Force = 0.1159952E-01[-0.229E-01, 0.461E-01]  d Ewald  = 0.1160611E-01-0.659E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2169


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.243079  see above
  kinetic energy EKIN   =         8.991006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.35 K)
  nose potential ES     =        -9.091784
  nose kinetic   EPS    =         0.001905
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341951 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.6376
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        802.85        797.38

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.7321: real time    6.1875


--------------------------------------- Iteration   2252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5146: real time    1.5150
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6904: real time    1.7304

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.4002910E-01  (-0.1099412E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0648110 magnetization 

  free energy =  -0.461283108349E+03  energy without entropy=  -0.461025055360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1120
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4254805E-05  (-0.4234539E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0647998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758

  free energy =  -0.461283112604E+03  energy without entropy=  -0.461025057522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1091
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8644: real time    0.8646
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9788: real time    1.0022

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2423212E-07  (-0.7092956E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0647998 magnetization 

  free energy =  -0.461283112628E+03  energy without entropy=  -0.461025058676E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.43511  -628.46324  -625.55865     1.28472    -1.84018     0.90043
  Hartree     4.99204     4.51332     5.38379    -0.14163     0.05812    -0.72962
  E(xc)    -439.62536  -439.70345  -439.71221     0.00877     0.03423     0.01195
  Local      21.94518    22.76110    21.13387     0.18649     0.77193     2.23638
  n-local   378.07353   378.07353   378.07353     0.00000     0.00000     0.00000
  augment    17.17786    17.17786    17.17786     0.00000     0.00000     0.00000
  Kinetic   620.64727   622.36738   622.43713    -0.48953    -0.62067     0.25062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.86392     8.81500    11.02382     0.84882    -1.59657     2.66976
  in kB       2.78327     2.76791     3.46148     0.26653    -0.50132     0.83830
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.89 kB
  Total+kin.     4.698       4.609       5.376       0.235      -0.663       0.832


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28311263 eV

  energy  without entropy=     -461.02505868  energy(sigma->0) =     -461.15408565
 
 d Force = 0.4005046E-01[ 0.235E-01, 0.566E-01]  d Energy = 0.4003338E-01 0.171E-04
 d Force = 0.2682970E-01[-0.805E-02, 0.617E-01]  d Ewald  = 0.2683677E-01-0.707E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.283113  see above
  kinetic energy EKIN   =         9.066439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.69 K)
  nose potential ES     =        -9.130131
  nose kinetic   EPS    =         0.004364
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342440 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.6272
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        802.03        797.81

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8879: real time    6.3329


--------------------------------------- Iteration   2253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1193
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.3121: real time    1.3123
       DOS:  cpu time    0.0026: real time    0.0037
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0056: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.4893: real time    1.5286

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.4532702E-01  (-0.1118691E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0646004 magnetization 

  free energy =  -0.461328439624E+03  energy without entropy=  -0.461069702199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0619: real time    1.0623
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2605270E-05  (-0.2575088E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0645810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799

  free energy =  -0.461328442229E+03  energy without entropy=  -0.461069703671E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8422: real time    0.8426
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9558: real time    0.9810

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.7546532E-08  (-0.5727045E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0645810 magnetization 

  free energy =  -0.461328442221E+03  energy without entropy=  -0.461069704453E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.32296  -628.54687  -625.62783     1.22456    -1.88110     0.94778
  Hartree     5.02676     4.47471     5.39470    -0.09663     0.02758    -0.74137
  E(xc)    -439.62399  -439.69048  -439.69937     0.00902     0.03579     0.01194
  Local      21.81748    22.89920    21.17662     0.09724     0.87656     2.28747
  n-local   378.02693   378.02693   378.02693     0.00000     0.00000     0.00000
  augment    17.17605    17.17605    17.17605     0.00000     0.00000     0.00000
  Kinetic   620.61875   622.32254   622.42241    -0.49200    -0.64455     0.27920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80752     8.75059    10.95800     0.74219    -1.58573     2.78502
  in kB       2.76556     2.74768     3.44081     0.23305    -0.49792     0.87450
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.89 kB
  Total+kin.     4.704       4.605       5.369       0.203      -0.664       0.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32844222 eV

  energy  without entropy=     -461.06970445  energy(sigma->0) =     -461.19907334
 
 d Force = 0.4534128E-01[ 0.286E-01, 0.621E-01]  d Energy = 0.4532959E-01 0.117E-04
 d Force = 0.4065556E-01[ 0.528E-02, 0.760E-01]  d Ewald  = 0.4066314E-01-0.758E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.328442  see above
  kinetic energy EKIN   =         9.161104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.63 K)
  nose potential ES     =        -9.183023
  nose kinetic   EPS    =         0.007300
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343061 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.6509
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.49 KBytes
  max/ min on nodes  :        802.19        798.91

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.6777: real time    6.1443


--------------------------------------- Iteration   2254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1262
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9599: real time    0.9600
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.1365: real time    1.1814

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.4963420E-01  (-0.1137325E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0643573 magnetization 

  free energy =  -0.461378076425E+03  energy without entropy=  -0.461118609895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1285: real time    1.1289
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3182: real time    1.3361

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2019544E-05  (-0.2006285E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0643328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.461378078445E+03  energy without entropy=  -0.461118610320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    0.8254: real time    0.8256
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9521: real time    0.9710

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.5983111E-08  (-0.4340082E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0643328 magnetization 

  free energy =  -0.461378078451E+03  energy without entropy=  -0.461118611126E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2958
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.21611  -628.62665  -625.70771     1.16341    -1.91241     0.98980
  Hartree     5.05907     4.43467     5.40169    -0.04988     0.00237    -0.75394
  E(xc)    -439.62298  -439.67648  -439.68591     0.00923     0.03697     0.01186
  Local      21.69517    23.04252    21.23038     0.00265     0.95745     2.33959
  n-local   377.98127   377.98127   377.98127     0.00000     0.00000     0.00000
  augment    17.17399    17.17399    17.17399     0.00000     0.00000     0.00000
  Kinetic   620.59425   622.26629   622.40537    -0.49165    -0.66374     0.30588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75317     8.68412    10.88759     0.63376    -1.57937     2.89319
  in kB       2.74849     2.72681     3.41870     0.19900    -0.49592     0.90846
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.89 kB
  Total+kin.     4.715       4.605       5.363       0.171      -0.664       0.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37807845 eV

  energy  without entropy=     -461.11861113  energy(sigma->0) =     -461.24834479
 
 d Force = 0.4961331E-01[ 0.325E-01, 0.668E-01]  d Energy = 0.4963623E-01-0.229E-04
 d Force = 0.5279392E-01[ 0.168E-01, 0.888E-01]  d Ewald  = 0.5280121E-01-0.730E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.378078  see above
  kinetic energy EKIN   =         9.272148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.08 K)
  nose potential ES     =        -9.248122
  nose kinetic   EPS    =         0.010229
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343823 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.6423
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        802.27        798.59

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.3907: real time    5.8543


--------------------------------------- Iteration   2255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1216
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.4755: real time    1.4759
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6512: real time    1.6928

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.5269262E-01  (-0.1150598E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0640903 magnetization 

  free energy =  -0.461430771063E+03  energy without entropy=  -0.461170536329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0478: real time    1.0480
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2296: real time    1.2590

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3348955E-05  (-0.3295956E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0640739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.461430774412E+03  energy without entropy=  -0.461170539315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8505: real time    0.8506
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9773: real time    0.9971

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2796696E-08  (-0.6943159E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0640739 magnetization 

  free energy =  -0.461430774409E+03  energy without entropy=  -0.461170539730E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.11561  -628.70089  -625.79697     1.10159    -1.93361     1.02678
  Hartree     5.08859     4.39420     5.40490    -0.00180    -0.01716    -0.76730
  E(xc)    -439.62151  -439.66221  -439.67234     0.00940     0.03772     0.01173
  Local      21.57911    23.18887    21.29356    -0.09619     1.01329     2.39256
  n-local   377.92617   377.92617   377.92617     0.00000     0.00000     0.00000
  augment    17.17184    17.17184    17.17184     0.00000     0.00000     0.00000
  Kinetic   620.57543   622.19857   622.38686    -0.48842    -0.67758     0.32990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69253     8.60506    10.80253     0.52458    -1.57733     2.99366
  in kB       2.72945     2.70198     3.39199     0.16472    -0.49528     0.94001
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.90 kB
  Total+kin.     4.727       4.605       5.355       0.138      -0.665       0.908


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43077441 eV

  energy  without entropy=     -461.17053973  energy(sigma->0) =     -461.30065707
 
 d Force = 0.5269889E-01[ 0.352E-01, 0.702E-01]  d Energy = 0.5269596E-01 0.293E-05
 d Force = 0.6299118E-01[ 0.263E-01, 0.996E-01]  d Ewald  = 0.6299910E-01-0.792E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.430774  see above
  kinetic energy EKIN   =         9.396130
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.93 K)
  nose potential ES     =        -9.322689
  nose kinetic   EPS    =         0.012689
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344644 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.6211
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        803.05        798.12

    ORTHCH:  cpu time    0.1026: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8338: real time    6.2803


--------------------------------------- Iteration   2256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4785: real time    1.4788
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6542: real time    1.6939

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.5460941E-01  (-0.1153266E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0638291 magnetization 

  free energy =  -0.461485383819E+03  energy without entropy=  -0.461224353074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1107
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0701: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2753

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3267944E-05  (-0.3258062E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0638037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  0.7299

  free energy =  -0.461485387087E+03  energy without entropy=  -0.461224356280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1271
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.8408: real time    0.8412
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9715: real time    0.9982

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2126762E-07  (-0.5777021E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0638037 magnetization 

  free energy =  -0.461485387109E+03  energy without entropy=  -0.461224356623E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.02245  -628.76791  -625.89415     1.03940    -1.94432     1.05900
  Hartree     5.11507     4.35327     5.40529     0.04719    -0.03078    -0.78137
  E(xc)    -439.61894  -439.64841  -439.65906     0.00951     0.03801     0.01157
  Local      21.46989    23.33699    21.36357    -0.19816     1.04311     2.44596
  n-local   377.87311   377.87311   377.87311     0.00000     0.00000     0.00000
  augment    17.16959    17.16959    17.16959     0.00000     0.00000     0.00000
  Kinetic   620.56417   622.11923   622.36743    -0.48218    -0.68525     0.35113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63894     8.52438    10.71430     0.41576    -1.57923     3.08630
  in kB       2.71262     2.67665     3.36428     0.13055    -0.49588     0.96910
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.90 kB
  Total+kin.     4.743       4.606       5.349       0.106      -0.665       0.931


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48538711 eV

  energy  without entropy=     -461.22435662  energy(sigma->0) =     -461.35487187
 
 d Force = 0.5460081E-01[ 0.368E-01, 0.725E-01]  d Energy = 0.5461270E-01-0.119E-04
 d Force = 0.7103349E-01[ 0.337E-01, 0.108E+00]  d Ewald  = 0.7104077E-01-0.728E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.485387  see above
  kinetic energy EKIN   =         9.529216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.07 K)
  nose potential ES     =        -9.403662
  nose kinetic   EPS    =         0.014294
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345539 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.6251
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6407.30 KBytes
  max/ min on nodes  :        803.59        797.66

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8627: real time    6.3042


--------------------------------------- Iteration   2257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1243
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.3301: real time    1.3303
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5055: real time    1.5491

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.5522322E-01  (-0.1159508E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635549 magnetization 

  free energy =  -0.461540610307E+03  energy without entropy=  -0.461278763657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0712: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2762

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2908690E-05  (-0.2870121E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5989
  0.5989

  free energy =  -0.461540613216E+03  energy without entropy=  -0.461278767197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1103
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time    0.8526: real time    0.8528
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9779: real time    0.9928

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.6602932E-09  (-0.6456920E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635267 magnetization 

  free energy =  -0.461540613215E+03  energy without entropy=  -0.461278767363E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2282: real time    0.2286
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.93757  -628.82609  -625.99762     0.97714    -1.94422     1.08674
  Hartree     5.13825     4.31303     5.40327     0.09660    -0.03835    -0.79597
  E(xc)    -439.61484  -439.63570  -439.64621     0.00955     0.03782     0.01145
  Local      21.36831    23.48432    21.43820    -0.30200     1.04627     2.49940
  n-local   377.81873   377.81873   377.81873     0.00000     0.00000     0.00000
  augment    17.16730    17.16730    17.16730     0.00000     0.00000     0.00000
  Kinetic   620.56149   622.02894   622.34794    -0.47300    -0.68611     0.36904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59018     8.43904    10.62012     0.30830    -1.58458     3.17067
  in kB       2.69731     2.64985     3.33471     0.09680    -0.49756     0.99559
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.90 kB
  Total+kin.     4.762       4.608       5.342       0.073      -0.665       0.953


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54061322 eV

  energy  without entropy=     -461.27876736  energy(sigma->0) =     -461.40969029
 
 d Force = 0.5523713E-01[ 0.370E-01, 0.735E-01]  d Energy = 0.5522611E-01 0.110E-04
 d Force = 0.7676406E-01[ 0.386E-01, 0.115E+00]  d Ewald  = 0.7677097E-01-0.691E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2136


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.540613  see above
  kinetic energy EKIN   =         9.667137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.35 K)
  nose potential ES     =        -9.487759
  nose kinetic   EPS    =         0.014793
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346442 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3758: real time    0.5941
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6406.56 KBytes
  max/ min on nodes  :        803.16        798.16

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.7262: real time    6.1296


--------------------------------------- Iteration   2258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4333: real time    1.4337
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6093: real time    1.6470

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.5447488E-01  (-0.1193765E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0632793 magnetization 

  free energy =  -0.461595088098E+03  energy without entropy=  -0.461332416828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0678: real time    1.0683
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3647951E-05  (-0.3618184E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0632521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854

  free energy =  -0.461595091746E+03  energy without entropy=  -0.461332419621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1076
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8253: real time    0.8257
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9390: real time    0.9619

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2849356E-07  (-0.6869039E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0632521 magnetization 

  free energy =  -0.461595091774E+03  energy without entropy=  -0.461332420346E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2149: real time    0.2149
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86183  -628.87392  -626.10563     0.91505    -1.93312     1.11026
  Hartree     5.15796     4.27318     5.39970     0.14597    -0.03974    -0.81101
  E(xc)    -439.60904  -439.62441  -439.63390     0.00951     0.03712     0.01138
  Local      21.27502    23.62976    21.51470    -0.40648     1.02233     2.55251
  n-local   377.75896   377.75896   377.75896     0.00000     0.00000     0.00000
  augment    17.16505    17.16505    17.16505     0.00000     0.00000     0.00000
  Kinetic   620.56875   621.92834   622.32906    -0.46084    -0.67930     0.38355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54338     8.34546    10.51645     0.20321    -1.59271     3.24670
  in kB       2.68262     2.62047     3.30216     0.06381    -0.50011     1.01946
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.91 kB
  Total+kin.     4.782       4.608       5.333       0.042      -0.664       0.974


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59509177 eV

  energy  without entropy=     -461.33242035  energy(sigma->0) =     -461.46375606
 
 d Force = 0.5446077E-01[ 0.357E-01, 0.732E-01]  d Energy = 0.5447856E-01-0.178E-04
 d Force = 0.8007763E-01[ 0.412E-01, 0.119E+00]  d Ewald  = 0.8008396E-01-0.633E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.595092  see above
  kinetic energy EKIN   =         9.805187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.64 K)
  nose potential ES     =        -9.571575
  nose kinetic   EPS    =         0.014105
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347375 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6071
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6404.53 KBytes
  max/ min on nodes  :        803.75        797.85

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.7950: real time    6.1939


--------------------------------------- Iteration   2259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1213
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5226: real time    1.5229
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6980: real time    1.7400

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5236127E-01  (-0.1213323E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0630189 magnetization 

  free energy =  -0.461647453014E+03  energy without entropy=  -0.461383954354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0597: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2668

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4887158E-05  (-0.4848821E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554

  free energy =  -0.461647457901E+03  energy without entropy=  -0.461383960242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1308
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9292: real time    0.9295
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0621: real time    1.0895

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3238347E-07  (-0.9734971E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629942 magnetization 

  free energy =  -0.461647457933E+03  energy without entropy=  -0.461383960482E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2285
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79601  -628.91001  -626.21631     0.85337    -1.91096     1.12980
  Hartree     5.17410     4.23513     5.39517     0.19478    -0.03500    -0.82632
  E(xc)    -439.60165  -439.61453  -439.62217     0.00940     0.03593     0.01140
  Local      21.19081    23.77016    21.59060    -0.51024     0.97139     2.60486
  n-local   377.69754   377.69754   377.69754     0.00000     0.00000     0.00000
  augment    17.16295    17.16295    17.16295     0.00000     0.00000     0.00000
  Kinetic   620.58633   621.81923   622.31167    -0.44593    -0.66433     0.39432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50257     8.24898    10.40794     0.10138    -1.60296     3.31406
  in kB       2.66980     2.59017     3.26809     0.03183    -0.50333     1.04061
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.91 kB
  Total+kin.     4.802       4.607       5.322       0.011      -0.663       0.994


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64745793 eV

  energy  without entropy=     -461.38396048  energy(sigma->0) =     -461.51570921
 
 d Force = 0.5236499E-01[ 0.333E-01, 0.714E-01]  d Energy = 0.5236616E-01-0.117E-05
 d Force = 0.8094540E-01[ 0.412E-01, 0.121E+00]  d Ewald  = 0.8095105E-01-0.566E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.647458  see above
  kinetic energy EKIN   =         9.938570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.79 K)
  nose potential ES     =        -9.651705
  nose kinetic   EPS    =         0.012332
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348261 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.6623
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.16        797.27

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0010: real time    6.4932


--------------------------------------- Iteration   2260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1206
    SETDIJ:  cpu time    0.0275: real time    0.0278
     EDDAV:  cpu time    1.5337: real time    1.5339
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7117: real time    1.7519

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.4901857E-01  (-0.1217548E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0627842 magnetization 

  free energy =  -0.461696476472E+03  energy without entropy=  -0.461432160394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1401: real time    1.1403
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3314: real time    1.3499

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.4719009E-05  (-0.4688029E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0627558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.461696481191E+03  energy without entropy=  -0.461432165171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1076
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8717: real time    0.8719
       DOS:  cpu time    0.0023: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.9951: real time    1.0089

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3452806E-07  (-0.8358464E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0627558 magnetization 

  free energy =  -0.461696481226E+03  energy without entropy=  -0.461432166005E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.74081  -628.93320  -626.32774     0.79228    -1.87778     1.14559
  Hartree     5.18644     4.19849     5.39034     0.24256    -0.02418    -0.84176
  E(xc)    -439.59300  -439.60570  -439.61117     0.00923     0.03424     0.01145
  Local      21.11658    23.90436    21.66334    -0.61204     0.89381     2.65608
  n-local   377.63962   377.63962   377.63962     0.00000     0.00000     0.00000
  augment    17.16100    17.16100    17.16100     0.00000     0.00000     0.00000
  Kinetic   620.61483   621.70294   622.29615    -0.42828    -0.64056     0.40133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47316     8.15602    10.30005     0.00375    -1.61448     3.37268
  in kB       2.66057     2.56098     3.23421     0.00118    -0.50695     1.05902
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.91 kB
  Total+kin.     4.823       4.607       5.311      -0.019      -0.660       1.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69648123 eV

  energy  without entropy=     -461.43216600  energy(sigma->0) =     -461.56432362
 
 d Force = 0.4903499E-01[ 0.296E-01, 0.685E-01]  d Energy = 0.4902329E-01 0.117E-04
 d Force = 0.7941341E-01[ 0.390E-01, 0.120E+00]  d Ewald  = 0.7941831E-01-0.490E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1449: real time    0.4091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.696481  see above
  kinetic energy EKIN   =        10.062518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.64 K)
  nose potential ES     =        -9.724858
  nose kinetic   EPS    =         0.009748
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349073 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6017
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.49 KBytes
  max/ min on nodes  :        803.67        797.89

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0134: real time    6.6405


--------------------------------------- Iteration   2261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5517: real time    1.5521
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7286: real time    1.7700

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.4453306E-01  (-0.1241451E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625659 magnetization 

  free energy =  -0.461741014251E+03  energy without entropy=  -0.461475895306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1306
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0472: real time    1.0475
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2226: real time    1.2749

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6763885E-05  (-0.6740301E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6178
  0.6178

  free energy =  -0.461741021015E+03  energy without entropy=  -0.461475902478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1090
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8965: real time    0.8973
       DOS:  cpu time    0.0023: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0126: real time    1.0360

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6133905E-07  (-0.1252209E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625370 magnetization 

  free energy =  -0.461741021076E+03  energy without entropy=  -0.461475902266E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3332: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.69681  -628.94257  -626.43798     0.73198    -1.83379     1.15783
  Hartree     5.19499     4.16452     5.38591     0.28881    -0.00751    -0.85720
  E(xc)    -439.58352  -439.59735  -439.60112     0.00898     0.03203     0.01151
  Local      21.05312    24.02933    21.73040    -0.71054     0.79048     2.70578
  n-local   377.59494   377.59494   377.59494     0.00000     0.00000     0.00000
  augment    17.15920    17.15920    17.15920     0.00000     0.00000     0.00000
  Kinetic   620.65390   621.58167   622.28307    -0.40818    -0.60779     0.40427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46432     8.07826    10.20293    -0.08895    -1.62658     3.42219
  in kB       2.65779     2.53657     3.20372    -0.02793    -0.51074     1.07457
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.92 kB
  Total+kin.     4.848       4.608       5.301      -0.048      -0.657       1.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.74102108 eV

  energy  without entropy=     -461.47590227  energy(sigma->0) =     -461.60846167
 
 d Force = 0.4455430E-01[ 0.248E-01, 0.643E-01]  d Energy = 0.4453985E-01 0.144E-04
 d Force = 0.7560103E-01[ 0.345E-01, 0.117E+00]  d Ewald  = 0.7560478E-01-0.375E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1453: real time    0.4482


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.741021  see above
  kinetic energy EKIN   =        10.172445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.05 K)
  nose potential ES     =        -9.787977
  nose kinetic   EPS    =         0.006762
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349791 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3810: real time    0.5973
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6405.47 KBytes
  max/ min on nodes  :        803.75        798.01

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9484: real time    6.7439


--------------------------------------- Iteration   2262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1190
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.5618: real time    1.5623
       DOS:  cpu time    0.0024: real time    0.0054
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7395: real time    1.7804

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3898837E-01  (-0.1282579E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0623653 magnetization 

  free energy =  -0.461780009385E+03  energy without entropy=  -0.461514107276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0696: real time    1.0699
       DOS:  cpu time    0.0023: real time    0.0053
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2842

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6685858E-05  (-0.6651956E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0623447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  0.5912

  free energy =  -0.461780016071E+03  energy without entropy=  -0.461514114253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1076
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9038: real time    0.9043
       DOS:  cpu time    0.0024: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0188: real time    1.0418

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6399614E-07  (-0.1190198E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0623447 magnetization 

  free energy =  -0.461780016135E+03  energy without entropy=  -0.461514114495E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3335: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.66452  -628.93747  -626.54510     0.67259    -1.77929     1.16672
  Hartree     5.19957     4.13287     5.38262     0.33296     0.01481    -0.87244
  E(xc)    -439.57371  -439.58881  -439.59233     0.00864     0.02927     0.01154
  Local      21.00136    24.14387    21.78937    -0.80443     0.66264     2.75349
  n-local   377.55189   377.55189   377.55189     0.00000     0.00000     0.00000
  augment    17.15763    17.15763    17.15763     0.00000     0.00000     0.00000
  Kinetic   620.70356   621.45740   622.27258    -0.38573    -0.56582     0.40323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46429     8.00590    10.10516    -0.17596    -1.63840     3.46254
  in kB       2.65778     2.51385     3.17302    -0.05525    -0.51446     1.08724
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.92 kB
  Total+kin.     4.870       4.609       5.288      -0.075      -0.652       1.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78001614 eV

  energy  without entropy=     -461.51411449  energy(sigma->0) =     -461.64706532
 
 d Force = 0.3903021E-01[ 0.190E-01, 0.591E-01]  d Energy = 0.3899506E-01 0.352E-04
 d Force = 0.6971795E-01[ 0.280E-01, 0.111E+00]  d Ewald  = 0.6972084E-01-0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1449: real time    0.4447


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0109

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.780016  see above
  kinetic energy EKIN   =        10.264134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.90 K)
  nose potential ES     =        -9.838349
  nose kinetic   EPS    =         0.003860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350371 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3780: real time    0.5928
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        803.75        797.77

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9834: real time    6.8092


--------------------------------------- Iteration   2263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1271
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4852: real time    1.4854
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6618: real time    1.7085

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.3261258E-01  (-0.1271585E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622001 magnetization 

  free energy =  -0.461812628655E+03  energy without entropy=  -0.461545968085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0461: real time    1.0463
       DOS:  cpu time    0.0023: real time    0.0056
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2288: real time    1.2546

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4385342E-05  (-0.4356753E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0621825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6977
  0.6977

  free energy =  -0.461812633041E+03  energy without entropy=  -0.461545973310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8598: real time    0.8608
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9730: real time    1.0115

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1172748E-07  (-0.7564551E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0621825 magnetization 

  free energy =  -0.461812633052E+03  energy without entropy=  -0.461545972984E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0675
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2261: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.64427  -628.91756  -626.64727     0.61426    -1.71478     1.17245
  Hartree     5.20017     4.10452     5.38106     0.37457     0.04239    -0.88727
  E(xc)    -439.56421  -439.57969  -439.58529     0.00822     0.02593     0.01156
  Local      20.96208    24.24557    21.83810    -0.89247     0.51202     2.79866
  n-local   377.51001   377.51001   377.51001     0.00000     0.00000     0.00000
  augment    17.15632    17.15632    17.15632     0.00000     0.00000     0.00000
  Kinetic   620.76291   621.33255   622.26513    -0.36135    -0.51491     0.39810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47152     7.94023    10.00656    -0.25677    -1.64935     3.49351
  in kB       2.66005     2.49323     3.14205    -0.08062    -0.51789     1.09696
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.92 kB
  Total+kin.     4.889       4.608       5.272      -0.101      -0.646       1.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81263305 eV

  energy  without entropy=     -461.54597298  energy(sigma->0) =     -461.67930302
 
 d Force = 0.3260400E-01[ 0.124E-01, 0.528E-01]  d Energy = 0.3261692E-01-0.129E-04
 d Force = 0.6201225E-01[ 0.198E-01, 0.104E+00]  d Ewald  = 0.6201372E-01-0.147E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.3626


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.812633  see above
  kinetic energy EKIN   =        10.333958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.07 K)
  nose potential ES     =        -9.873714
  nose kinetic   EPS    =         0.001531
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350857 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3745: real time    0.5888
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        803.55        797.50

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.8362: real time    6.6783


--------------------------------------- Iteration   2264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5036: real time    1.5075
       DOS:  cpu time    0.0025: real time    0.0042
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6801: real time    1.7270

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2556515E-01  (-0.1262638E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0620743 magnetization 

  free energy =  -0.461838198190E+03  energy without entropy=  -0.461570808406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0691: real time    1.0694
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0608: real time    0.0613
    MIXING:  cpu time    0.0048: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.2536: real time    1.2834

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4815701E-05  (-0.4789708E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0620575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424

  free energy =  -0.461838203006E+03  energy without entropy=  -0.461570813696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1061
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8489: real time    0.8495
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9614: real time    0.9843

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2716251E-07  (-0.9799778E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0620575 magnetization 

  free energy =  -0.461838203033E+03  energy without entropy=  -0.461570813873E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3343
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.63629  -628.88285  -626.74275     0.55707    -1.64084     1.17521
  Hartree     5.19685     4.07913     5.38173     0.41321     0.07478    -0.90153
  E(xc)    -439.55572  -439.56996  -439.58041     0.00768     0.02202     0.01158
  Local      20.93581    24.33366    21.87477    -0.97358     0.34081     2.84076
  n-local   377.47494   377.47494   377.47494     0.00000     0.00000     0.00000
  augment    17.15530    17.15530    17.15530     0.00000     0.00000     0.00000
  Kinetic   620.83152   621.20909   622.26087    -0.33518    -0.45531     0.38917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49092     7.88782     9.91295    -0.33079    -1.65855     3.51519
  in kB       2.66614     2.47677     3.11266    -0.10387    -0.52078     1.10377
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.92 kB
  Total+kin.     4.906       4.606       5.254      -0.124      -0.639       1.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83820303 eV

  energy  without entropy=     -461.57081387  energy(sigma->0) =     -461.70450845
 
 d Force = 0.2559352E-01[ 0.528E-02, 0.459E-01]  d Energy = 0.2556998E-01 0.235E-04
 d Force = 0.5280967E-01[ 0.103E-01, 0.954E-01]  d Ewald  = 0.5280983E-01-0.161E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.4203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.838203  see above
  kinetic energy EKIN   =        10.379205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.48 K)
  nose potential ES     =        -9.892349
  nose kinetic   EPS    =         0.000198
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351149 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3754: real time    0.5837
    FEWALD:  cpu time    0.0231: real time    0.0305

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        803.52        796.72

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.8702: real time    6.5191


--------------------------------------- Iteration   2265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1225
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5008: real time    1.5011
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6776: real time    1.7195

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1821911E-01  (-0.1175131E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0619720 magnetization 

  free energy =  -0.461856422111E+03  energy without entropy=  -0.461588336348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0678: real time    1.0680
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2430: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5385986E-05  (-0.5360746E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0619576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.6645

  free energy =  -0.461856427497E+03  energy without entropy=  -0.461588342862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0301
     EDDAV:  cpu time    0.8422: real time    0.8425
       DOS:  cpu time    0.0022: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.9700: real time    0.9924

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2150864E-07  (-0.1028679E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0619576 magnetization 

  free energy =  -0.461856427519E+03  energy without entropy=  -0.461588342299E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64065  -628.83370  -626.83002     0.50109    -1.55821     1.17519
  Hartree     5.18960     4.05765     5.38512     0.44845     0.11129    -0.91509
  E(xc)    -439.54893  -439.56010  -439.57790     0.00708     0.01766     0.01162
  Local      20.92316    24.40630    21.89774    -1.04673     0.15177     2.87934
  n-local   377.44580   377.44580   377.44580     0.00000     0.00000     0.00000
  augment    17.15449    17.15449    17.15449     0.00000     0.00000     0.00000
  Kinetic   620.90801   621.08918   622.25979    -0.30775    -0.38776     0.37657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51999     7.84814     9.82354    -0.39785    -1.66526     3.52763
  in kB       2.67527     2.46431     3.08459    -0.12493    -0.52289     1.10767
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.92 kB
  Total+kin.     4.918       4.604       5.234      -0.147      -0.630       1.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85642752 eV

  energy  without entropy=     -461.58834230  energy(sigma->0) =     -461.72238491
 
 d Force = 0.1820420E-01[-0.215E-02, 0.386E-01]  d Energy = 0.1822449E-01-0.203E-04
 d Force = 0.4247708E-01[-0.303E-03, 0.853E-01]  d Ewald  = 0.4247647E-01 0.617E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.3873


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.856428  see above
  kinetic energy EKIN   =        10.398106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.06 K)
  nose potential ES     =        -9.893138
  nose kinetic   EPS    =         0.000147
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351313 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3750: real time    0.5839
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        803.59        796.64

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8644: real time    6.6484


--------------------------------------- Iteration   2266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1228
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5135: real time    1.5141
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6902: real time    1.7338

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1064525E-01  (-0.1130927E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0618949 magnetization 

  free energy =  -0.461867072743E+03  energy without entropy=  -0.461598327407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1084
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0674: real time    1.0677
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0068: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2734

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6381013E-05  (-0.6371807E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0618884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319

  free energy =  -0.461867079124E+03  energy without entropy=  -0.461598334799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9292: real time    0.9294
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.0509: real time    1.0673

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5287211E-07  (-0.1146966E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0618884 magnetization 

  free energy =  -0.461867079177E+03  energy without entropy=  -0.461598334346E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65728  -628.77078  -626.90774     0.44638    -1.46776     1.17260
  Hartree     5.17864     4.03942     5.39155     0.47994     0.15137    -0.92768
  E(xc)    -439.54448  -439.55095  -439.57749     0.00647     0.01297     0.01170
  Local      20.92433    24.46382    21.90574    -1.11113    -0.05227     2.91377
  n-local   377.42336   377.42336   377.42336     0.00000     0.00000     0.00000
  augment    17.15392    17.15392    17.15392     0.00000     0.00000     0.00000
  Kinetic   620.99175   620.97425   622.26193    -0.27921    -0.31309     0.36069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.55873     7.82154     9.73978    -0.45754    -1.66878     3.53108
  in kB       2.68744     2.45596     3.05828    -0.14367    -0.52400     1.10876
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.91 kB
  Total+kin.     4.926       4.600       5.210      -0.167      -0.621       1.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86707918 eV

  energy  without entropy=     -461.59833435  energy(sigma->0) =     -461.73270676
 
 d Force = 0.1063753E-01[-0.969E-02, 0.310E-01]  d Energy = 0.1065166E-01-0.141E-04
 d Force = 0.3142372E-01[-0.114E-01, 0.743E-01]  d Ewald  = 0.3142218E-01 0.155E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1451: real time    0.4674


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.867079  see above
  kinetic energy EKIN   =        10.389916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.81 K)
  nose potential ES     =        -9.875616
  nose kinetic   EPS    =         0.001484
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351294 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6043
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        803.20        796.60

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9714: real time    6.7459


--------------------------------------- Iteration   2267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1238
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5181: real time    1.5188
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6953: real time    1.7401

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3077235E-02  (-0.1143524E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0618552 magnetization 

  free energy =  -0.461870156359E+03  energy without entropy=  -0.461600787676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0572: real time    1.0576
       DOS:  cpu time    0.0023: real time    0.0038
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2318: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6070689E-05  (-0.6042053E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0618563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.461870162429E+03  energy without entropy=  -0.461600796752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1089
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9007: real time    0.9016
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0157: real time    1.0396

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.3484411E-07  (-0.1142261E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0618563 magnetization 

  free energy =  -0.461870162464E+03  energy without entropy=  -0.461600795412E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0716: real time    0.0716
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.68595  -628.69508  -626.97483     0.39298    -1.37045     1.16770
  Hartree     5.16383     4.02516     5.40151     0.50734     0.19435    -0.93914
  E(xc)    -439.54282  -439.54353  -439.57853     0.00596     0.00810     0.01182
  Local      20.93990    24.50533    21.89750    -1.16599    -0.26800     2.94355
  n-local   377.40658   377.40658   377.40658     0.00000     0.00000     0.00000
  augment    17.15366    17.15366    17.15366     0.00000     0.00000     0.00000
  Kinetic   621.08138   620.86584   622.26745    -0.25007    -0.23270     0.34181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60509     7.80648     9.66186    -0.50978    -1.66870     3.52574
  in kB       2.70199     2.45123     3.03382    -0.16007    -0.52397     1.10708
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     4.929       4.594       5.184      -0.185      -0.610       1.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.87016246 eV

  energy  without entropy=     -461.60079541  energy(sigma->0) =     -461.73547894
 
 d Force = 0.3102561E-02[-0.171E-01, 0.233E-01]  d Energy = 0.3083288E-02 0.193E-04
 d Force = 0.2006417E-01[-0.227E-01, 0.629E-01]  d Ewald  = 0.2006106E-01 0.312E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1447: real time    0.3663


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.870162  see above
  kinetic energy EKIN   =        10.354962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.72 K)
  nose potential ES     =        -9.839983
  nose kinetic   EPS    =         0.004114
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351069 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5833
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        802.58        796.41

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9340: real time    6.5904


--------------------------------------- Iteration   2268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1220
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4420: real time    1.4424
       DOS:  cpu time    0.0023: real time    0.0088
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0062: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.6202: real time    1.6680

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.4233206E-02  (-0.1125754E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0618634 magnetization 

  free energy =  -0.461865929224E+03  energy without entropy=  -0.461595976517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4170431E-05  (-0.4161749E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0618648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  0.7610

  free energy =  -0.461865933394E+03  energy without entropy=  -0.461595982648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1066: real time    0.1256
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9268: real time    0.9273
       DOS:  cpu time    0.0023: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.0618: real time    1.0829

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1352237E-07  (-0.8420297E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0618648 magnetization 

  free energy =  -0.461865933408E+03  energy without entropy=  -0.461595982258E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0701: real time    0.0701
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -625.72626  -628.60791  -627.03049     0.34092    -1.26732     1.16075
  Hartree     5.14546     4.01398     5.41494     0.53042     0.23939    -0.94931
  E(xc)    -439.54420  -439.53871  -439.58022     0.00556     0.00316     0.01202
  Local      20.96970    24.53206    21.87270    -1.21095    -0.49182     2.96818
  n-local   377.39343   377.39343   377.39343     0.00000     0.00000     0.00000
  augment    17.15374    17.15374    17.15374     0.00000     0.00000     0.00000
  Kinetic   621.17592   620.76488   622.27634    -0.22031    -0.14780     0.32051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65631     7.79997     9.58895    -0.55436    -1.66440     3.51215
  in kB       2.71808     2.44919     3.01093    -0.17407    -0.52262     1.10281
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.89 kB
  Total+kin.     4.927       4.585       5.156      -0.201      -0.597       1.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86593341 eV

  energy  without entropy=     -461.59598226  energy(sigma->0) =     -461.73095783
 
 d Force =-0.4209368E-02[-0.243E-01, 0.159E-01]  d Energy =-0.4229057E-02 0.197E-04
 d Force = 0.8818485E-02[-0.338E-01, 0.514E-01]  d Ewald  = 0.8815168E-02 0.332E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1462: real time    0.5514


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.865933  see above
  kinetic energy EKIN   =        10.294605
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.85 K)
  nose potential ES     =        -9.787103
  nose kinetic   EPS    =         0.007754
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350677 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5979
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6395.43 KBytes
  max/ min on nodes  :        801.91        795.94

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9163: real time    6.7952


--------------------------------------- Iteration   2269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4821: real time    1.4826
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6590: real time    1.6984

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1100756E-01  (-0.1048883E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0619010 magnetization 

  free energy =  -0.461854925838E+03  energy without entropy=  -0.461584426666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0023: real time    0.0050
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2399: real time    1.2610

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5722122E-05  (-0.5702459E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0619056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5944
  0.5944

  free energy =  -0.461854931560E+03  energy without entropy=  -0.461584435960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8678: real time    0.8682
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9767: real time    1.0166

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2140496E-07  (-0.1135723E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0619056 magnetization 

  free energy =  -0.461854931581E+03  energy without entropy=  -0.461584434786E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.77770  -628.51083  -627.07422     0.29019    -1.15950     1.15210
  Hartree     5.12358     4.00658     5.43215     0.54903     0.28581    -0.95801
  E(xc)    -439.54851  -439.53703  -439.58196     0.00521    -0.00178     0.01229
  Local      21.01373    24.54371    21.83095    -1.24565    -0.72007     2.98708
  n-local   377.38995   377.38995   377.38995     0.00000     0.00000     0.00000
  augment    17.15409    17.15409    17.15409     0.00000     0.00000     0.00000
  Kinetic   621.27399   620.67231   622.28822    -0.19044    -0.06013     0.29746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71764     7.80729     9.52769    -0.59165    -1.65568     3.49091
  in kB       2.73734     2.45149     2.99169    -0.18578    -0.51988     1.09614
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.88 kB
  Total+kin.     4.921       4.576       5.128      -0.216      -0.584       1.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85493158 eV

  energy  without entropy=     -461.58443479  energy(sigma->0) =     -461.71968318
 
 d Force =-0.1101933E-01[-0.309E-01, 0.881E-02]  d Energy =-0.1100183E-01-0.175E-04
 d Force =-0.1903901E-02[-0.442E-01, 0.404E-01]  d Ewald  =-0.1908238E-02 0.434E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1454: real time    0.4133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0099

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.854932  see above
  kinetic energy EKIN   =        10.211253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.26 K)
  nose potential ES     =        -9.718464
  nose kinetic   EPS    =         0.011969
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350174 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3826: real time    0.5872
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        802.15        795.98

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.8697: real time    6.7310


--------------------------------------- Iteration   2270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1278
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5595: real time    1.5599
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7354: real time    1.7860

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1713836E-01  (-0.1174195E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0619666 magnetization 

  free energy =  -0.461837793199E+03  energy without entropy=  -0.461566788291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1094
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0025: real time    0.0041
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2338: real time    1.2618

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8919927E-05  (-0.8913617E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0619794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.461837802119E+03  energy without entropy=  -0.461566798743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9021: real time    0.9025
       DOS:  cpu time    0.0024: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.0109: real time    1.0466

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.6131859E-07  (-0.1486207E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0619794 magnetization 

  free energy =  -0.461837802181E+03  energy without entropy=  -0.461566798699E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83961  -628.40561  -627.10580     0.24082    -1.04815     1.14209
  Hartree     5.09851     4.00192     5.45277     0.56298     0.33272    -0.96504
  E(xc)    -439.55530  -439.53842  -439.58360     0.00482    -0.00664     0.01262
  Local      21.07148    24.54216    21.77296    -1.26999    -0.94891     2.99962
  n-local   377.39818   377.39818   377.39818     0.00000     0.00000     0.00000
  augment    17.15469    17.15469    17.15469     0.00000     0.00000     0.00000
  Kinetic   621.37449   620.58861   622.30269    -0.16031     0.02885     0.27347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79095     7.83005     9.48039    -0.62168    -1.64214     3.46276
  in kB       2.76035     2.45863     2.97684    -0.19521    -0.51563     1.08730
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.86 kB
  Total+kin.     4.914       4.567       5.101      -0.229      -0.570       1.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83780218 eV

  energy  without entropy=     -461.56679870  energy(sigma->0) =     -461.70230044
 
 d Force =-0.1714193E-01[-0.367E-01, 0.242E-02]  d Energy =-0.1712940E-01-0.125E-04
 d Force =-0.1174965E-01[-0.536E-01, 0.301E-01]  d Ewald  =-0.1175456E-01 0.491E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1451: real time    0.4369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.837802  see above
  kinetic energy EKIN   =        10.108153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.05 K)
  nose potential ES     =        -9.636121
  nose kinetic   EPS    =         0.016233
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349537 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5874
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        803.20        797.07

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9665: real time    6.7668


--------------------------------------- Iteration   2271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1217
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5902: real time    1.5904
       DOS:  cpu time    0.0024: real time    0.0063
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8108

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2245230E-01  (-0.1006057E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0620743 magnetization 

  free energy =  -0.461815349817E+03  energy without entropy=  -0.461543876896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1299
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0824: real time    1.0826
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.3093

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6970484E-05  (-0.6965772E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0620866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  0.6338

  free energy =  -0.461815356788E+03  energy without entropy=  -0.461543887038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0072: real time    1.0074
       DOS:  cpu time    0.0022: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.1165: real time    1.1523

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3148944E-07  (-0.1250210E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0620866 magnetization 

  free energy =  -0.461815356819E+03  energy without entropy=  -0.461543885772E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3333: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.91118  -628.29413  -627.12528     0.19279    -0.93448     1.13113
  Hartree     5.07026     4.00038     5.47702     0.57221     0.37938    -0.97028
  E(xc)    -439.56389  -439.54244  -439.58564     0.00434    -0.01138     0.01296
  Local      21.14260    24.52788    21.69919    -1.28393    -1.17466     3.00529
  n-local   377.42100   377.42100   377.42100     0.00000     0.00000     0.00000
  augment    17.15554    17.15554    17.15554     0.00000     0.00000     0.00000
  Kinetic   621.47642   620.51411   622.31896    -0.13022     0.11739     0.24937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87927     7.87086     9.44929    -0.64481    -1.62376     3.42848
  in kB       2.78809     2.47145     2.96707    -0.20247    -0.50986     1.07654
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.85 kB
  Total+kin.     4.906       4.560       5.076      -0.239      -0.556       1.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.81535682 eV

  energy  without entropy=     -461.54388577  energy(sigma->0) =     -461.67962130
 
 d Force =-0.2245886E-01[-0.417E-01,-0.323E-02]  d Energy =-0.2244536E-01-0.135E-04
 d Force =-0.2040682E-01[-0.617E-01, 0.209E-01]  d Ewald  =-0.2041242E-01 0.559E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1459: real time    0.4998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.815357  see above
  kinetic energy EKIN   =         9.989171
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.36 K)
  nose potential ES     =        -9.542618
  nose kinetic   EPS    =         0.020007
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348797 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.6278
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        803.12        797.03

    ORTHCH:  cpu time    0.1016: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1291: real time    7.0986


--------------------------------------- Iteration   2272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1227
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5177: real time    1.5179
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6943: real time    1.7375

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2675952E-01  (-0.9498293E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622043 magnetization 

  free energy =  -0.461788597270E+03  energy without entropy=  -0.461516696523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0711: real time    1.0714
       DOS:  cpu time    0.0023: real time    0.0058
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.2852

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5935819E-05  (-0.5920544E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5805
  0.5805

  free energy =  -0.461788603206E+03  energy without entropy=  -0.461516703718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8862: real time    0.8864
       DOS:  cpu time    0.0023: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.0018: real time    1.0288

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2734487E-07  (-0.1183261E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622163 magnetization 

  free energy =  -0.461788603233E+03  energy without entropy=  -0.461516703542E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0691: real time    0.0691
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.99153  -628.17841  -627.13302     0.14606    -0.81972     1.11967
  Hartree     5.03923     4.00101     5.50430     0.57672     0.42501    -0.97353
  E(xc)    -439.57347  -439.54830  -439.58894     0.00382    -0.01595     0.01327
  Local      21.22625    24.50290    21.61134    -1.28780    -1.39370     3.00357
  n-local   377.43529   377.43529   377.43529     0.00000     0.00000     0.00000
  augment    17.15657    17.15657    17.15657     0.00000     0.00000     0.00000
  Kinetic   621.57879   620.44890   622.33596    -0.09990     0.20399     0.22599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95963     7.90646     9.41000    -0.66110    -1.60036     3.38897
  in kB       2.81332     2.48263     2.95474    -0.20759    -0.50251     1.06413
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.83 kB
  Total+kin.     4.892       4.548       5.048      -0.248      -0.540       1.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78860323 eV

  energy  without entropy=     -461.51670354  energy(sigma->0) =     -461.65265339
 
 d Force =-0.2677881E-01[-0.456E-01,-0.796E-02]  d Energy =-0.2675359E-01-0.252E-04
 d Force =-0.2761802E-01[-0.683E-01, 0.131E-01]  d Ewald  =-0.2762418E-01 0.616E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1454: real time    0.4111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.788603  see above
  kinetic energy EKIN   =         9.858692
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.30 K)
  nose potential ES     =        -9.440889
  nose kinetic   EPS    =         0.022806
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347994 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5873
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        803.05        797.27

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9292: real time    6.6633


--------------------------------------- Iteration   2273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1218
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5857: real time    1.5862
       DOS:  cpu time    0.0023: real time    0.0061
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7627: real time    1.8075

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3003087E-01  (-0.1047724E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623489 magnetization 

  free energy =  -0.461758572337E+03  energy without entropy=  -0.461486284717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0479: real time    1.0482
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2351: real time    1.2558

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1007896E-04  (-0.1010150E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  0.7152

  free energy =  -0.461758582416E+03  energy without entropy=  -0.461486294964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9155: real time    0.9156
       DOS:  cpu time    0.0023: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.0248: real time    1.0574

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8094457E-07  (-0.1714626E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623624 magnetization 

  free energy =  -0.461758582497E+03  energy without entropy=  -0.461486294203E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2284: real time    0.2286
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.07968  -628.06051  -627.12956     0.10062    -0.70505     1.10818
  Hartree     5.00535     4.00390     5.53468     0.57654     0.46890    -0.97472
  E(xc)    -439.58329  -439.55510  -439.59435     0.00326    -0.02030     0.01350
  Local      21.32197    24.46820    21.51057    -1.28186    -1.60258     2.99408
  n-local   377.45928   377.45928   377.45928     0.00000     0.00000     0.00000
  augment    17.15773    17.15773    17.15773     0.00000     0.00000     0.00000
  Kinetic   621.68036   620.39322   622.35263    -0.06946     0.28707     0.20406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05024     7.95522     9.37948    -0.67091    -1.57196     3.34510
  in kB       2.84177     2.49794     2.94515    -0.21066    -0.49360     1.05036
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.81 kB
  Total+kin.     4.878       4.537       5.021      -0.255      -0.524       1.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75858250 eV

  energy  without entropy=     -461.48629420  energy(sigma->0) =     -461.62243835
 
 d Force =-0.3001686E-01[-0.484E-01,-0.116E-01]  d Energy =-0.3002074E-01 0.388E-05
 d Force =-0.3320479E-01[-0.733E-01, 0.685E-02]  d Ewald  =-0.3321115E-01 0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1453: real time    0.4363


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.758582  see above
  kinetic energy EKIN   =         9.721349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.04 K)
  nose potential ES     =        -9.334155
  nose kinetic   EPS    =         0.024275
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347114 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5981
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        803.01        797.15

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9991: real time    6.7418


--------------------------------------- Iteration   2274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5865: real time    1.5868
       DOS:  cpu time    0.0023: real time    0.0052
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7627: real time    1.8051

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3218240E-01  (-0.1120835E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625028 magnetization 

  free energy =  -0.461726400018E+03  energy without entropy=  -0.461453766973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0804: real time    1.0806
       DOS:  cpu time    0.0023: real time    0.0065
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2978

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8557421E-05  (-0.8558882E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7256
  0.7256

  free energy =  -0.461726408576E+03  energy without entropy=  -0.461453775273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1187: real time    0.1406
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9939: real time    0.9942
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.1407: real time    1.1644

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5931906E-07  (-0.1413310E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625182 magnetization 

  free energy =  -0.461726408635E+03  energy without entropy=  -0.461453775597E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.17456  -627.94246  -627.11569     0.05638    -0.59166     1.09718
  Hartree     4.96913     4.00797     5.56747     0.57174     0.51034    -0.97375
  E(xc)    -439.59287  -439.56209  -439.60221     0.00265    -0.02444     0.01361
  Local      21.42870    24.42625    21.39893    -1.26665    -1.79815     2.97637
  n-local   377.48264   377.48264   377.48264     0.00000     0.00000     0.00000
  augment    17.15898    17.15898    17.15898     0.00000     0.00000     0.00000
  Kinetic   621.77969   620.34707   622.36810    -0.03850     0.36538     0.18447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14023     8.00688     9.34674    -0.67439    -1.53852     3.29789
  in kB       2.87003     2.51415     2.93487    -0.21176    -0.48309     1.03553
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.79 kB
  Total+kin.     4.863       4.527       4.993      -0.260      -0.508       1.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72640863 eV

  energy  without entropy=     -461.45377560  energy(sigma->0) =     -461.59009212
 
 d Force =-0.3216910E-01[-0.502E-01,-0.141E-01]  d Energy =-0.3217386E-01 0.476E-05
 d Force =-0.3703047E-01[-0.764E-01, 0.233E-02]  d Ewald  =-0.3703721E-01 0.675E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1448: real time    0.4141


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.726409  see above
  kinetic energy EKIN   =         9.581771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.70 K)
  nose potential ES     =        -9.225802
  nose kinetic   EPS    =         0.024223
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346217 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5560
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        803.48        796.95

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1527: real time    6.7953


--------------------------------------- Iteration   2275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0340: real time    0.0341
     EDDAV:  cpu time    1.5358: real time    1.5361
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7208: real time    1.7632

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3325417E-01  (-0.9129105E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626645 magnetization 

  free energy =  -0.461693154408E+03  energy without entropy=  -0.461420222834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1148
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0695: real time    1.0697
       DOS:  cpu time    0.0024: real time    0.0074
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6417380E-05  (-0.6415643E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.6645

  free energy =  -0.461693160826E+03  energy without entropy=  -0.461420230226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1147: real time    0.1341
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    0.8841: real time    0.8844
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0270: real time    1.0483

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3299374E-07  (-0.1225579E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626809 magnetization 

  free energy =  -0.461693160859E+03  energy without entropy=  -0.461420229189E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.27506  -627.82623  -627.09236     0.01328    -0.48068     1.08719
  Hartree     4.93053     4.01352     5.60251     0.56249     0.54870    -0.97047
  E(xc)    -439.60214  -439.56883  -439.61196     0.00197    -0.02829     0.01361
  Local      21.54579    24.37817    21.27796    -1.24262    -1.97751     2.95008
  n-local   377.50305   377.50305   377.50305     0.00000     0.00000     0.00000
  augment    17.16029    17.16029    17.16029     0.00000     0.00000     0.00000
  Kinetic   621.87550   620.31051   622.38133    -0.00723     0.43764     0.16785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.22647     8.05899     9.30933    -0.67212    -1.50015     3.24826
  in kB       2.89711     2.53052     2.92312    -0.21104    -0.47105     1.01995
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.78 kB
  Total+kin.     4.847       4.515       4.965      -0.263      -0.492       1.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69316086 eV

  energy  without entropy=     -461.42022919  energy(sigma->0) =     -461.55669502
 
 d Force =-0.3326623E-01[-0.509E-01,-0.156E-01]  d Energy =-0.3324778E-01-0.185E-04
 d Force =-0.3905629E-01[-0.777E-01,-0.391E-03]  d Ewald  =-0.3906287E-01 0.657E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1447: real time    0.3851


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.693161  see above
  kinetic energy EKIN   =         9.444424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.43 K)
  nose potential ES     =        -9.119276
  nose kinetic   EPS    =         0.022658
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345355 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5807
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        804.57        796.45

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0436: real time    6.7637


--------------------------------------- Iteration   2276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1273
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4728: real time    1.4735
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6500: real time    1.6968

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3334278E-01  (-0.8323419E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0628338 magnetization 

  free energy =  -0.461659818045E+03  energy without entropy=  -0.461386638416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1296: real time    0.1548
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0701: real time    1.0704
       DOS:  cpu time    0.0023: real time    0.0041
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2930: real time    1.3208

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4450895E-05  (-0.4451361E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0628538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  0.6844

  free energy =  -0.461659822496E+03  energy without entropy=  -0.461386642165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1176: real time    0.2362
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8444: real time    0.8446
       DOS:  cpu time    0.0022: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.9903: real time    1.1137

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.5364200E-08  (-0.8718490E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0628538 magnetization 

  free energy =  -0.461659822501E+03  energy without entropy=  -0.461386642352E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.38001  -627.71369  -627.06065    -0.02879    -0.37320     1.07876
  Hartree     4.89018     4.01936     5.63911     0.54890     0.58341    -0.96483
  E(xc)    -439.61136  -439.57525  -439.62225     0.00121    -0.03181     0.01347
  Local      21.67196    24.32674    21.14967    -1.21041    -2.13817     2.91496
  n-local   377.52973   377.52973   377.52973     0.00000     0.00000     0.00000
  augment    17.16168    17.16168    17.16168     0.00000     0.00000     0.00000
  Kinetic   621.96660   620.28346   622.39163     0.02474     0.50312     0.15481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31729     8.12055     9.27742    -0.66436    -1.45665     3.19717
  in kB       2.92562     2.54985     2.91311    -0.20861    -0.45739     1.00391
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.76 kB
  Total+kin.     4.833       4.507       4.940      -0.265      -0.476       1.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65982250 eV

  energy  without entropy=     -461.38664235  energy(sigma->0) =     -461.52323243
 
 d Force =-0.3334047E-01[-0.506E-01,-0.161E-01]  d Energy =-0.3333836E-01-0.211E-05
 d Force =-0.3928881E-01[-0.773E-01,-0.131E-02]  d Ewald  =-0.3929561E-01 0.681E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1450: real time    0.4223


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.659823  see above
  kinetic energy EKIN   =         9.313499
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.37 K)
  nose potential ES     =        -9.017965
  nose kinetic   EPS    =         0.019774
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344514 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6651
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        804.69        796.80

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9469: real time    6.9510


--------------------------------------- Iteration   2277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5611: real time    1.5615
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7372: real time    1.7776

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3239180E-01  (-0.9135639E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0630140 magnetization 

  free energy =  -0.461627430694E+03  energy without entropy=  -0.461354055570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1087: real time    0.1348
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0703: real time    1.0707
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2730: real time    1.3022

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8717164E-05  (-0.8707001E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0630267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526

  free energy =  -0.461627439411E+03  energy without entropy=  -0.461354065503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1575: real time    0.6541
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8935: real time    0.8937
       DOS:  cpu time    0.0023: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time    1.0799: real time    1.5902

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3544346E-07  (-0.1469431E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0630267 magnetization 

  free energy =  -0.461627439446E+03  energy without entropy=  -0.461354064653E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.48824  -627.60657  -627.02174    -0.06994    -0.27022     1.07242
  Hartree     4.84798     4.02568     5.67693     0.53118     0.61394    -0.95677
  E(xc)    -439.62088  -439.58155  -439.63136     0.00040    -0.03491     0.01317
  Local      21.80664    24.27326    21.01564    -1.17066    -2.27790     2.87087
  n-local   377.56452   377.56452   377.56452     0.00000     0.00000     0.00000
  augment    17.16307    17.16307    17.16307     0.00000     0.00000     0.00000
  Kinetic   622.05163   620.26582   622.39813     0.05736     0.56090     0.14585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41323     8.19273     9.25369    -0.65165    -1.40820     3.14554
  in kB       2.95575     2.57251     2.90565    -0.20462    -0.44217     0.98770
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.75 kB
  Total+kin.     4.822       4.503       4.920      -0.264      -0.459       1.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62743945 eV

  energy  without entropy=     -461.35406465  energy(sigma->0) =     -461.49075205
 
 d Force =-0.3239235E-01[-0.493E-01,-0.155E-01]  d Energy =-0.3238306E-01-0.930E-05
 d Force =-0.3778909E-01[-0.751E-01,-0.457E-03]  d Ewald  =-0.3779600E-01 0.692E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1457: real time    0.4916


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.627439  see above
  kinetic energy EKIN   =         9.192863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.62 K)
  nose potential ES     =        -8.925100
  nose kinetic   EPS    =         0.015931
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343745 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6712
    FEWALD:  cpu time    0.0232: real time    0.0238

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        804.49        797.23

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1171: real time    7.8762


--------------------------------------- Iteration   2278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5759: real time    1.5763
       DOS:  cpu time    0.0023: real time    0.0052
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7525: real time    1.7967

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3055859E-01  (-0.8949138E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0631798 magnetization 

  free energy =  -0.461596880817E+03  energy without entropy=  -0.461323371803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.6392
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2661: real time    1.8069

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9846682E-05  (-0.9842265E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0631934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473

  free energy =  -0.461596890664E+03  energy without entropy=  -0.461323381455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2245: real time    0.7888
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0075: real time    1.0080
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.8253

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7213157E-07  (-0.1642669E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0631934 magnetization 

  free energy =  -0.461596890736E+03  energy without entropy=  -0.461323381828E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.59858  -627.50643  -626.97686    -0.11031    -0.17272     1.06871
  Hartree     4.80449     4.03149     5.71539     0.50953     0.63995    -0.94631
  E(xc)    -439.63074  -439.58807  -439.63785    -0.00043    -0.03750     0.01265
  Local      21.94834    24.22031    20.87784    -1.12409    -2.39497     2.81780
  n-local   377.59366   377.59366   377.59366     0.00000     0.00000     0.00000
  augment    17.16444    17.16444    17.16444     0.00000     0.00000     0.00000
  Kinetic   622.12947   620.25723   622.40023     0.09100     0.61046     0.14143
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.49959     8.26113     9.22536    -0.63431    -1.35479     3.09428
  in kB       2.98287     2.59399     2.89676    -0.19917    -0.42540     0.97160
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.74 kB
  Total+kin.     4.812       4.500       4.902      -0.262      -0.443       1.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59689074 eV

  energy  without entropy=     -461.32338183  energy(sigma->0) =     -461.46013628
 
 d Force =-0.3054595E-01[-0.472E-01,-0.139E-01]  d Energy =-0.3054871E-01 0.276E-05
 d Force =-0.3467865E-01[-0.714E-01, 0.206E-02]  d Ewald  =-0.3468573E-01 0.708E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1450: real time    0.4203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0108

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.596891  see above
  kinetic energy EKIN   =         9.085889
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.29 K)
  nose potential ES     =        -8.843659
  nose kinetic   EPS    =         0.011611
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343050 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5842
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        804.49        796.48

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.4603: real time    8.6623


--------------------------------------- Iteration   2279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1328
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5940: real time    1.5944
       DOS:  cpu time    0.0025: real time    0.0054
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7711: real time    1.8258

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2795924E-01  (-0.8903877E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0633422 magnetization 

  free energy =  -0.461568931427E+03  energy without entropy=  -0.461295351637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1397
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0713: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0041
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.3079

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1040832E-04  (-0.1042604E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0633530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6876
  0.6876

  free energy =  -0.461568941835E+03  energy without entropy=  -0.461295363158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9341: real time    0.9343
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0513: real time    1.0837

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.8666166E-07  (-0.1709465E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0633530 magnetization 

  free energy =  -0.461568941922E+03  energy without entropy=  -0.461295362391E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.70981  -627.41467  -626.92727    -0.15006    -0.08157     1.06816
  Hartree     4.75983     4.03702     5.75396     0.48422     0.66102    -0.93351
  E(xc)    -439.64054  -439.59507  -439.64108    -0.00127    -0.03954     0.01187
  Local      22.09588    24.16901    20.73837    -1.07140    -2.48789     2.75588
  n-local   377.62250   377.62250   377.62250     0.00000     0.00000     0.00000
  augment    17.16575    17.16575    17.16575     0.00000     0.00000     0.00000
  Kinetic   622.19933   620.25760   622.39691     0.12559     0.65129     0.14177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58145     8.33064     9.19764    -0.61292    -1.29669     3.04417
  in kB       3.00857     2.61582     2.88806    -0.19246    -0.40716     0.95587
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.73 kB
  Total+kin.     4.804       4.500       4.887      -0.259      -0.426       1.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56894192 eV

  energy  without entropy=     -461.29536239  energy(sigma->0) =     -461.43215216
 
 d Force =-0.2793833E-01[-0.443E-01,-0.116E-01]  d Energy =-0.2794881E-01 0.105E-04
 d Force =-0.3011132E-01[-0.663E-01, 0.610E-02]  d Ewald  =-0.3011796E-01 0.664E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1453: real time    0.4363


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.568942  see above
  kinetic energy EKIN   =         8.995417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.48 K)
  nose potential ES     =        -8.776283
  nose kinetic   EPS    =         0.007356
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342452 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.6335
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        805.04        797.46

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0586: real time    6.9358


--------------------------------------- Iteration   2280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1246
    SETDIJ:  cpu time    0.0260: real time    0.0310
     EDDAV:  cpu time    1.6019: real time    1.6042
       DOS:  cpu time    0.0024: real time    0.0044
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7787: real time    1.8308

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2464315E-01  (-0.9421198E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634858 magnetization 

  free energy =  -0.461544298682E+03  energy without entropy=  -0.461270716072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0563: real time    1.0566
       DOS:  cpu time    0.0025: real time    0.0042
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2337: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1274278E-04  (-0.1274633E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  0.6150

  free energy =  -0.461544311424E+03  energy without entropy=  -0.461270728969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9418: real time    0.9422
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0656: real time    1.0881

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1262647E-06  (-0.2038123E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634937 magnetization 

  free energy =  -0.461544311551E+03  energy without entropy=  -0.461270729343E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0680
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2938: real time    0.2941
    FORHAR:  cpu time    0.2259: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.82072  -627.33250  -626.87425    -0.18937     0.00244     1.07123
  Hartree     4.71460     4.04123     5.79210     0.45554     0.67688    -0.91831
  E(xc)    -439.64938  -439.60263  -439.64144    -0.00215    -0.04099     0.01081
  Local      22.24749    24.12167    20.59939    -1.01343    -2.55557     2.68518
  n-local   377.64675   377.64675   377.64675     0.00000     0.00000     0.00000
  augment    17.16691    17.16691    17.16691     0.00000     0.00000     0.00000
  Kinetic   622.26026   620.26688   622.38728     0.16142     0.68323     0.14711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65441     8.39681     9.16525    -0.58797    -1.23401     2.99602
  in kB       3.03148     2.63659     2.87788    -0.18462    -0.38748     0.94075
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.72 kB
  Total+kin.     4.797       4.501       4.875      -0.254      -0.410       1.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54431155 eV

  energy  without entropy=     -461.27072934  energy(sigma->0) =     -461.40752045
 
 d Force =-0.2464342E-01[-0.408E-01,-0.854E-02]  d Energy =-0.2463037E-01-0.130E-04
 d Force =-0.2427950E-01[-0.600E-01, 0.115E-01]  d Ewald  =-0.2428612E-01 0.662E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.4589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.544312  see above
  kinetic energy EKIN   =         8.923808
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.26 K)
  nose potential ES     =        -8.725204
  nose kinetic   EPS    =         0.003707
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342001 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.6094
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.87 KBytes
  max/ min on nodes  :        805.43        796.80

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0610: real time    6.7962


--------------------------------------- Iteration   2281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1287
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6143: real time    1.6145
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7906: real time    1.8396

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2084216E-01  (-0.9338032E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0636092 magnetization 

  free energy =  -0.461523469265E+03  energy without entropy=  -0.461249955294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0686: real time    1.0688
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0055: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8374277E-05  (-0.8378571E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0636154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  0.7376

  free energy =  -0.461523477639E+03  energy without entropy=  -0.461249963747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1068: real time    0.1328
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9937: real time    0.9945
       DOS:  cpu time    0.0022: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    1.1290: real time    1.1629

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.6417713E-07  (-0.1422912E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0636154 magnetization 

  free energy =  -0.461523477703E+03  energy without entropy=  -0.461249963634E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2941: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.93011  -627.26091  -626.81902    -0.22844     0.07859     1.07839
  Hartree     4.66875     4.04451     5.82928     0.42377     0.68736    -0.90060
  E(xc)    -439.65629  -439.61045  -439.64005    -0.00310    -0.04189     0.00950
  Local      22.40194    24.07893    20.46314    -0.95074    -2.59727     2.60578
  n-local   377.67166   377.67166   377.67166     0.00000     0.00000     0.00000
  augment    17.16792    17.16792    17.16792     0.00000     0.00000     0.00000
  Kinetic   622.31183   620.28496   622.37022     0.19833     0.70591     0.15739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.72421     8.46511     9.13165    -0.56018    -1.16729     2.95045
  in kB       3.05340     2.65804     2.86733    -0.17590    -0.36653     0.92644
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.72 kB
  Total+kin.     4.794       4.506       4.866      -0.247      -0.394       1.049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52347770 eV

  energy  without entropy=     -461.24996363  energy(sigma->0) =     -461.38672067
 
 d Force =-0.2082124E-01[-0.368E-01,-0.487E-02]  d Energy =-0.2083385E-01 0.126E-04
 d Force =-0.1740860E-01[-0.528E-01, 0.180E-01]  d Ewald  =-0.1741507E-01 0.648E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1454: real time    0.4273


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.523478  see above
  kinetic energy EKIN   =         8.872866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.68 K)
  nose potential ES     =        -8.692190
  nose kinetic   EPS    =         0.001143
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341658 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6264
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        805.47        796.88

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1550: real time    6.9149


--------------------------------------- Iteration   2282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1254
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5620: real time    1.5626
       DOS:  cpu time    0.0024: real time    0.0043
    CHARGE:  cpu time    0.0610: real time    0.0617
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7390: real time    1.7870

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1660460E-01  (-0.9308428E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0637103 magnetization 

  free energy =  -0.461506873040E+03  energy without entropy=  -0.461233502112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0891: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0696: real time    1.0699
       DOS:  cpu time    0.0024: real time    0.0051
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6233248E-05  (-0.6223002E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0637092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373

  free energy =  -0.461506879273E+03  energy without entropy=  -0.461233508577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8726: real time    0.8728
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9829: real time    1.0147

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2849174E-07  (-0.1216865E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0637092 magnetization 

  free energy =  -0.461506879301E+03  energy without entropy=  -0.461233508369E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2279: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.03678  -627.20071  -626.76282    -0.26751     0.14625     1.09001
  Hartree     4.62287     4.04581     5.86533     0.38920     0.69230    -0.88067
  E(xc)    -439.66056  -439.61797  -439.63836    -0.00419    -0.04226     0.00802
  Local      22.55735    24.04274    20.33145    -0.88412    -2.61251     2.51817
  n-local   377.68896   377.68896   377.68896     0.00000     0.00000     0.00000
  augment    17.16871    17.16871    17.16871     0.00000     0.00000     0.00000
  Kinetic   622.35374   620.31169   622.34487     0.23664     0.71941     0.17274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78280     8.52773     9.08664    -0.52998    -1.09682     2.90828
  in kB       3.07179     2.67770     2.85320    -0.16641    -0.34440     0.91320
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.72 kB
  Total+kin.     4.793       4.513       4.859      -0.240      -0.378       1.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50687930 eV

  energy  without entropy=     -461.23350837  energy(sigma->0) =     -461.37019384
 
 d Force =-0.1659668E-01[-0.324E-01,-0.782E-03]  d Energy =-0.1659840E-01 0.173E-05
 d Force =-0.9727257E-02[-0.449E-01, 0.254E-01]  d Ewald  =-0.9733839E-02 0.658E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1458: real time    0.5523


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.506879  see above
  kinetic energy EKIN   =         8.843877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.77 K)
  nose potential ES     =        -8.678498
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341471 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6258
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        805.20        797.15

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9723: real time    6.8256


--------------------------------------- Iteration   2283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6109: real time    1.6110
       DOS:  cpu time    0.0023: real time    0.0047
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7872: real time    1.8288

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1219320E-01  (-0.1060740E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0637764 magnetization 

  free energy =  -0.461494686070E+03  energy without entropy=  -0.461221533612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1090
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0703: real time    1.0707
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.2760

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1058759E-04  (-0.1058733E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0637762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  0.7316

  free energy =  -0.461494696658E+03  energy without entropy=  -0.461221544532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9266: real time    0.9268
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0689

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8301140E-07  (-0.1648838E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0637762 magnetization 

  free energy =  -0.461494696741E+03  energy without entropy=  -0.461221544813E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.13951  -627.15251  -626.70677    -0.30681     0.20488     1.10645
  Hartree     4.57734     4.04556     5.89919     0.35210     0.69161    -0.85846
  E(xc)    -439.66208  -439.62446  -439.63748    -0.00544    -0.04210     0.00641
  Local      22.71203    24.01317    20.20709    -0.81400    -2.60114     2.42279
  n-local   377.70502   377.70502   377.70502     0.00000     0.00000     0.00000
  augment    17.16928    17.16928    17.16928     0.00000     0.00000     0.00000
  Kinetic   622.38571   620.34758   622.31008     0.27614     0.72361     0.19284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.83628     8.59214     9.03491    -0.49802    -1.02313     2.87002
  in kB       3.08859     2.69793     2.83696    -0.15638    -0.32126     0.90119
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.72 kB
  Total+kin.     4.797       4.524       4.855      -0.231      -0.362       1.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49469674 eV

  energy  without entropy=     -461.22154481  energy(sigma->0) =     -461.35812078
 
 d Force =-0.1219207E-01[-0.280E-01, 0.364E-02]  d Energy =-0.1218256E-01-0.951E-05
 d Force =-0.1505677E-02[-0.365E-01, 0.335E-01]  d Ewald  =-0.1511764E-02 0.609E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1462: real time    0.5103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.494697  see above
  kinetic energy EKIN   =         8.837529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.58 K)
  nose potential ES     =        -8.684844
  nose kinetic   EPS    =         0.000567
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341445 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6055
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        804.88        797.46

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0683: real time    6.8057


--------------------------------------- Iteration   2284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1257
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5891: real time    1.5893
       DOS:  cpu time    0.0027: real time    0.0049
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7661: real time    1.8127

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.7775860E-02  (-0.1109444E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638285 magnetization 

  free energy =  -0.461486920797E+03  energy without entropy=  -0.461214066711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1113
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0694: real time    1.0696
       DOS:  cpu time    0.0025: real time    0.0044
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2446: real time    1.2774

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1045792E-04  (-0.1045989E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082

  free energy =  -0.461486931255E+03  energy without entropy=  -0.461214077514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1207
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9503: real time    0.9505
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0596: real time    1.1003

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8928873E-07  (-0.1592543E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638246 magnetization 

  free energy =  -0.461486931344E+03  energy without entropy=  -0.461214077346E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.23714  -627.11670  -626.65195    -0.34659     0.25405     1.12794
  Hartree     4.53249     4.04311     5.93118     0.31276     0.68535    -0.83428
  E(xc)    -439.66130  -439.62928  -439.63801    -0.00687    -0.04140     0.00470
  Local      22.86450    23.99141    20.09103    -0.74099    -2.56345     2.32027
  n-local   377.71616   377.71616   377.71616     0.00000     0.00000     0.00000
  augment    17.16967    17.16967    17.16967     0.00000     0.00000     0.00000
  Kinetic   622.40741   620.39273   622.26580     0.31696     0.71883     0.21765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88029     8.65560     8.97239    -0.46473    -0.94663     2.83629
  in kB       3.10241     2.71785     2.81733    -0.14593    -0.29724     0.89059
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.73 kB
  Total+kin.     4.803       4.538       4.851      -0.222      -0.347       1.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48693134 eV

  energy  without entropy=     -461.21407735  energy(sigma->0) =     -461.35050435
 
 d Force =-0.7766440E-02[-0.236E-01, 0.806E-02]  d Energy =-0.7765396E-02-0.104E-05
 d Force = 0.6999171E-02[-0.280E-01, 0.420E-01]  d Ewald  = 0.6993582E-02 0.559E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1454: real time    0.4982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.486931  see above
  kinetic energy EKIN   =         8.853973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.09 K)
  nose potential ES     =        -8.711386
  nose kinetic   EPS    =         0.002783
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341561 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5778
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        804.65        797.34

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    6.0569: real time    6.8323


--------------------------------------- Iteration   2285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4764: real time    1.4766
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.6543: real time    1.6949

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.3386021E-02  (-0.9761941E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638559 magnetization 

  free energy =  -0.461483545234E+03  energy without entropy=  -0.461211070860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1123
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.1148: real time    1.1151
       DOS:  cpu time    0.0023: real time    0.0047
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2957: real time    1.3225

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.6829541E-05  (-0.6824861E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748

  free energy =  -0.461483552064E+03  energy without entropy=  -0.461211078287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9735: real time    0.9742
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0852: real time    1.1224

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5413131E-07  (-0.1412979E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638476 magnetization 

  free energy =  -0.461483552118E+03  energy without entropy=  -0.461211078354E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.32847  -627.09348  -626.59934    -0.38708     0.29342     1.15470
  Hartree     4.48885     4.03881     5.96008     0.27160     0.67358    -0.80822
  E(xc)    -439.65903  -439.63215  -439.63984    -0.00847    -0.04015     0.00293
  Local      23.01304    23.97734    19.98579    -0.66569    -2.49994     2.21125
  n-local   377.72031   377.72031   377.72031     0.00000     0.00000     0.00000
  augment    17.16984    17.16984    17.16984     0.00000     0.00000     0.00000
  Kinetic   622.41886   620.44734   622.21102     0.35889     0.70501     0.24683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91191     8.71653     8.89637    -0.43076    -0.86808     2.80749
  in kB       3.11234     2.73698     2.79346    -0.13526    -0.27258     0.88155
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.74 kB
  Total+kin.     4.811       4.555       4.848      -0.211      -0.333       1.025


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48355212 eV

  energy  without entropy=     -461.21107835  energy(sigma->0) =     -461.34731524
 
 d Force =-0.3369093E-02[-0.192E-01, 0.125E-01]  d Energy =-0.3379226E-02 0.101E-04
 d Force = 0.1550394E-01[-0.195E-01, 0.505E-01]  d Ewald  = 0.1549885E-01 0.509E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1451: real time    0.4428


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.483552  see above
  kinetic energy EKIN   =         8.892941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.30 K)
  nose potential ES     =        -8.757716
  nose kinetic   EPS    =         0.006515
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341812 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3777: real time    0.6296
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        804.26        797.23

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0222: real time    6.8442


--------------------------------------- Iteration   2286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5922: real time    1.5925
       DOS:  cpu time    0.0024: real time    0.0043
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0061: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.7701: real time    1.8097

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.7927607E-03  (-0.8765246E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638542 magnetization 

  free energy =  -0.461484344824E+03  energy without entropy=  -0.461212331592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1294
    SETDIJ:  cpu time    0.0259: real time    0.0267
     EDDAV:  cpu time    1.0569: real time    1.0572
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2315: real time    1.2820

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9400690E-05  (-0.9425447E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7375
  0.7375

  free energy =  -0.461484354225E+03  energy without entropy=  -0.461212343972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9275: real time    0.9280
       DOS:  cpu time    0.0022: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.0429: real time    1.0728

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8723418E-07  (-0.1512752E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638408 magnetization 

  free energy =  -0.461484354312E+03  energy without entropy=  -0.461212342699E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.41236  -627.08286  -626.54982    -0.42854     0.32276     1.18680
  Hartree     4.44673     4.03226     5.98632     0.22878     0.65643    -0.78029
  E(xc)    -439.65608  -439.63316  -439.64225    -0.01021    -0.03836     0.00109
  Local      23.15630    23.97157    19.89177    -0.58841    -2.41137     2.09619
  n-local   377.71968   377.71968   377.71968     0.00000     0.00000     0.00000
  augment    17.16978    17.16978    17.16978     0.00000     0.00000     0.00000
  Kinetic   622.41971   620.51148   622.14599     0.40191     0.68269     0.28019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93227     8.77725     8.80997    -0.39645    -0.78785     2.78398
  in kB       3.11873     2.75605     2.76633    -0.12449    -0.24738     0.87417
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.75 kB
  Total+kin.     4.822       4.576       4.847      -0.200      -0.320       1.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48435431 eV

  energy  without entropy=     -461.21234270  energy(sigma->0) =     -461.34834851
 
 d Force = 0.7851724E-03[-0.152E-01, 0.168E-01]  d Energy = 0.8021945E-03-0.170E-04
 d Force = 0.2374828E-01[-0.114E-01, 0.589E-01]  d Ewald  = 0.2374349E-01 0.479E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1445: real time    0.4184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.484354  see above
  kinetic energy EKIN   =         8.953570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.18 K)
  nose potential ES     =        -8.822873
  nose kinetic   EPS    =         0.011427
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342230 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6666
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        804.65        797.34

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0308: real time    6.8937


--------------------------------------- Iteration   2287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1298
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.4747: real time    1.4751
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6522: real time    1.7017

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.4534953E-02  (-0.7083060E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0638212 magnetization 

  free energy =  -0.461488889179E+03  energy without entropy=  -0.461217423790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1271
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.0715: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2939

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4015043E-05  (-0.3994705E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0638120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  0.6891

  free energy =  -0.461488893194E+03  energy without entropy=  -0.461217427424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8522: real time    0.8524
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9773: real time    0.9966

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.7546532E-08  (-0.7855702E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0638120 magnetization 

  free energy =  -0.461488893201E+03  energy without entropy=  -0.461217428360E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3355
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0311: real time    0.0311
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48765  -627.08467  -626.50419    -0.47116     0.34193     1.22425
  Hartree     4.40673     4.02413     6.00861     0.18467     0.63417    -0.75076
  E(xc)    -439.65292  -439.63279  -439.64406    -0.01199    -0.03603    -0.00080
  Local      23.29251    23.97340    19.81118    -0.50956    -2.29888     1.97598
  n-local   377.71357   377.71357   377.71357     0.00000     0.00000     0.00000
  augment    17.16954    17.16954    17.16954     0.00000     0.00000     0.00000
  Kinetic   622.41036   620.58541   622.07048     0.44572     0.65193     0.31728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94065     8.83709     8.71364    -0.36232    -0.70688     2.76595
  in kB       3.12136     2.77484     2.73608    -0.11377    -0.22196     0.86851
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.76 kB
  Total+kin.     4.835       4.600       4.846      -0.189      -0.308       1.017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48889320 eV

  energy  without entropy=     -461.21742836  energy(sigma->0) =     -461.35316078
 
 d Force = 0.4520934E-02[-0.117E-01, 0.207E-01]  d Energy = 0.4538889E-02-0.180E-04
 d Force = 0.3147335E-01[-0.399E-02, 0.669E-01]  d Ewald  = 0.3146901E-01 0.435E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2486


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.488893  see above
  kinetic energy EKIN   =         9.034430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.69 K)
  nose potential ES     =        -8.905360
  nose kinetic   EPS    =         0.017044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342779 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5849
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        804.41        796.72

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9068: real time    6.5225


--------------------------------------- Iteration   2288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5254: real time    1.5257
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7010: real time    1.7402

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.7801574E-02  (-0.7638857E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0637785 magnetization 

  free energy =  -0.461496694767E+03  energy without entropy=  -0.461225858392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1285
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0686: real time    1.0690
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2914

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5319069E-05  (-0.5300828E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0637634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.461496700086E+03  energy without entropy=  -0.461225866125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8987: real time    0.8990
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0265: real time    1.0520

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1622311E-07  (-0.1028365E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0637634 magnetization 

  free energy =  -0.461496700102E+03  energy without entropy=  -0.461225864765E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.55324  -627.09854  -626.46315    -0.51515     0.35094     1.26694
  Hartree     4.36912     4.01390     6.02751     0.13953     0.60702    -0.71984
  E(xc)    -439.64960  -439.63175  -439.64407    -0.01376    -0.03324    -0.00278
  Local      23.42021    23.98333    19.74409    -0.42953    -2.16382     1.85152
  n-local   377.70425   377.70425   377.70425     0.00000     0.00000     0.00000
  augment    17.16914    17.16914    17.16914     0.00000     0.00000     0.00000
  Kinetic   622.39091   620.66874   621.98510     0.49022     0.61341     0.35783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93929     8.89757     8.61138    -0.32869    -0.62569     2.75367
  in kB       3.12093     2.79383     2.70397    -0.10321    -0.19647     0.86465
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.77 kB
  Total+kin.     4.850       4.626       4.847      -0.177      -0.297       1.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49670010 eV

  energy  without entropy=     -461.22586476  energy(sigma->0) =     -461.36128243
 
 d Force = 0.7792036E-02[-0.859E-02, 0.242E-01]  d Energy = 0.7806901E-02-0.149E-04
 d Force = 0.3843205E-01[ 0.261E-02, 0.743E-01]  d Ewald  = 0.3842777E-01 0.428E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2803


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.496700  see above
  kinetic energy EKIN   =         9.133643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.78 K)
  nose potential ES     =        -9.003182
  nose kinetic   EPS    =         0.022800
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343439 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3814: real time    0.8084
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        804.38        796.88

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9854: real time    6.7005


--------------------------------------- Iteration   2289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5096: real time    1.5109
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6860: real time    1.7265

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1044740E-01  (-0.8615259E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0637180 magnetization 

  free energy =  -0.461507147486E+03  energy without entropy=  -0.461237023930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1254
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2913

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5620940E-05  (-0.5628491E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0636989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.7198

  free energy =  -0.461507153107E+03  energy without entropy=  -0.461237028619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1255
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8470: real time    0.8472
       DOS:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.9746: real time    1.0021

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.5446282E-07  (-0.9727118E-07)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0636989 magnetization 

  free energy =  -0.461507153161E+03  energy without entropy=  -0.461237030051E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.60808  -627.12397  -626.42728    -0.56062     0.34989     1.31464
  Hartree     4.33457     4.00223     6.04168     0.09368     0.57526    -0.68772
  E(xc)    -439.64579  -439.63067  -439.64125    -0.01549    -0.03005    -0.00487
  Local      23.53757    24.00031    19.69256    -0.34862    -2.00769     1.72376
  n-local   377.68808   377.68808   377.68808     0.00000     0.00000     0.00000
  augment    17.16862    17.16862    17.16862     0.00000     0.00000     0.00000
  Kinetic   622.36197   620.76176   621.88978     0.53508     0.56733     0.40135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92544     8.95487     8.50069    -0.29596    -0.54526     2.74716
  in kB       3.11658     2.81182     2.66921    -0.09293    -0.17121     0.86261
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.79 kB
  Total+kin.     4.867       4.655       4.849      -0.164      -0.287       1.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50715316 eV

  energy  without entropy=     -461.23703005  energy(sigma->0) =     -461.37209161
 
 d Force = 0.1043437E-01[-0.626E-02, 0.271E-01]  d Energy = 0.1045306E-01-0.187E-04
 d Force = 0.4439977E-01[ 0.812E-02, 0.807E-01]  d Ewald  = 0.4439605E-01 0.373E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2224


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.507153  see above
  kinetic energy EKIN   =         9.248747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.35 K)
  nose potential ES     =        -9.113890
  nose kinetic   EPS    =         0.028094
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344202 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3744: real time    0.6147
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        804.80        796.84

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9009: real time    6.3681


--------------------------------------- Iteration   2290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5635: real time    1.5638
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7391: real time    1.7813

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1241755E-01  (-0.8086029E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0636423 magnetization 

  free energy =  -0.461519570661E+03  energy without entropy=  -0.461250236050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0667: real time    1.0672
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2753

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8909194E-05  (-0.8887292E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0636190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6450
  0.6450

  free energy =  -0.461519579570E+03  energy without entropy=  -0.461250250144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0053: real time    1.0055
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1313: real time    1.1486

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7776089E-07  (-0.1673955E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0636190 magnetization 

  free energy =  -0.461519579648E+03  energy without entropy=  -0.461250247283E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.65116  -627.16024  -626.39710    -0.60767     0.33905     1.36700
  Hartree     4.30329     3.98908     6.05188     0.04747     0.53920    -0.65472
  E(xc)    -439.64103  -439.62991  -439.63515    -0.01718    -0.02654    -0.00706
  Local      23.64321    24.02383    19.65635    -0.26713    -1.83225     1.59373
  n-local   377.67392   377.67392   377.67392     0.00000     0.00000     0.00000
  augment    17.16794    17.16794    17.16794     0.00000     0.00000     0.00000
  Kinetic   622.32406   620.86421   621.78519     0.58009     0.51440     0.44742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.90874     9.01734     8.39154    -0.26442    -0.46614     2.74638
  in kB       3.11134     2.83144     2.63494    -0.08303    -0.14637     0.86236
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.81 kB
  Total+kin.     4.887       4.687       4.853      -0.152      -0.279       1.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51957965 eV

  energy  without entropy=     -461.25024728  energy(sigma->0) =     -461.38491347
 
 d Force = 0.1240177E-01[-0.450E-02, 0.293E-01]  d Energy = 0.1242649E-01-0.247E-04
 d Force = 0.4916247E-01[ 0.124E-01, 0.860E-01]  d Ewald  = 0.4915942E-01 0.304E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2219


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.519580  see above
  kinetic energy EKIN   =         9.376814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.33 K)
  nose potential ES     =        -9.234642
  nose kinetic   EPS    =         0.032359
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345048 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5833
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        804.65        796.45

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1155: real time    6.5279


--------------------------------------- Iteration   2291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5848: real time    1.5851
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7604: real time    1.7978

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1366438E-01  (-0.8840804E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0635442 magnetization 

  free energy =  -0.461533243947E+03  energy without entropy=  -0.461264775470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1259
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2652: real time    1.2940

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9767376E-05  (-0.9760208E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0635195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483

  free energy =  -0.461533253715E+03  energy without entropy=  -0.461264785644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9679: real time    0.9685
       DOS:  cpu time    0.0024: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.0919: real time    1.1127

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1118401E-06  (-0.1594259E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0635195 magnetization 

  free energy =  -0.461533253827E+03  energy without entropy=  -0.461264786751E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.68154  -627.20651  -626.37299    -0.65630     0.31880     1.42354
  Hartree     4.27607     3.97506     6.05667     0.00120     0.49943    -0.62101
  E(xc)    -439.63504  -439.62946  -439.62589    -0.01884    -0.02268    -0.00933
  Local      23.73531    24.05241    19.63750    -0.18522    -1.63976     1.46251
  n-local   377.65314   377.65314   377.65314     0.00000     0.00000     0.00000
  augment    17.16710    17.16710    17.16710     0.00000     0.00000     0.00000
  Kinetic   622.27777   620.97632   621.67155     0.62469     0.45503     0.49529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88133     9.07656     8.27557    -0.23446    -0.38918     2.75101
  in kB       3.10273     2.85004     2.59853    -0.07362    -0.12220     0.86381
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.83 kB
  Total+kin.     4.908       4.720       4.857      -0.139      -0.273       1.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53325383 eV

  energy  without entropy=     -461.26478675  energy(sigma->0) =     -461.39902029
 
 d Force = 0.1364927E-01[-0.358E-02, 0.309E-01]  d Energy = 0.1367418E-01-0.249E-04
 d Force = 0.5253840E-01[ 0.152E-01, 0.899E-01]  d Ewald  = 0.5253569E-01 0.271E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2165


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.533254  see above
  kinetic energy EKIN   =         9.514458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.61 K)
  nose potential ES     =        -9.362278
  nose kinetic   EPS    =         0.035124
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345950 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5775
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        803.55        796.60

    ORTHCH:  cpu time    0.1025: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1033: real time    6.5178


--------------------------------------- Iteration   2292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1192
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5592: real time    1.5593
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7358: real time    1.7745

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1400820E-01  (-0.9581528E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0634314 magnetization 

  free energy =  -0.461547261913E+03  energy without entropy=  -0.461279725943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1116
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6838155E-05  (-0.6808570E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0634079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.461547268751E+03  energy without entropy=  -0.461279737056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1030
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8971: real time    0.8973
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0199: real time    1.0292

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4214326E-07  (-0.1215776E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0634079 magnetization 

  free energy =  -0.461547268793E+03  energy without entropy=  -0.461279734444E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0051: real time    0.0051
    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    32.08851    32.08851    32.08851
  Ewald    -627.69838  -627.26178  -626.35526    -0.70645     0.28970     1.48364
  Hartree     4.25296     3.96043     6.05715    -0.04476     0.45639    -0.58705
  E(xc)    -439.62781  -439.62891  -439.61420    -0.02046    -0.01848    -0.01166
  Local      23.81299    24.08469    19.63520    -0.10319    -1.43253     1.33140
  n-local   377.63272   377.63272   377.63272     0.00000     0.00000     0.00000
  augment    17.16617    17.16617    17.16617     0.00000     0.00000     0.00000
  Kinetic   622.22355   621.09815   621.54996     0.66854     0.38995     0.54441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.85069     9.13998     8.16024    -0.20632    -0.31497     2.76074
  in kB       3.09311     2.86995     2.56231    -0.06478    -0.09890     0.86687
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.85 kB
  Total+kin.     4.931       4.754       4.862      -0.126      -0.268       1.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54726879 eV

  energy  without entropy=     -461.27973444  energy(sigma->0) =     -461.41350162
 
 d Force = 0.1402136E-01[-0.355E-02, 0.316E-01]  d Energy = 0.1401497E-01 0.640E-05
 d Force = 0.5438617E-01[ 0.164E-01, 0.924E-01]  d Ewald  = 0.5438381E-01 0.236E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.547269  see above
  kinetic energy EKIN   =         9.657749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.06 K)
  nose potential ES     =        -9.493401
  nose kinetic   EPS    =         0.036070
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346851 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.6364
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        802.85        796.84

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0099: real time    6.4731


--------------------------------------- Iteration   2293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5382: real time    1.5387
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7135: real time    1.7519

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1346701E-01  (-0.8591661E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0633134 magnetization 

  free energy =  -0.461560735758E+03  energy without entropy=  -0.461294194630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0573: real time    1.0576
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2428: real time    1.2641

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8070343E-05  (-0.8059579E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  0.6743

  free energy =  -0.461560743828E+03  energy without entropy=  -0.461294201134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1092
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9053: real time    0.9056
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0159: real time    1.0441

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.9692076E-07  (-0.1355216E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0632897 magnetization 

  free energy =  -0.461560743925E+03  energy without entropy=  -0.461294202803E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2135: real time    0.2136
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.70096  -627.32491  -626.34413    -0.75799     0.25242     1.54656
  Hartree     4.23479     3.94582     6.05176    -0.09010     0.41064    -0.55300
  E(xc)    -439.61970  -439.62761  -439.60114    -0.02204    -0.01401    -0.01400
  Local      23.87466    24.11870    19.65143    -0.02119    -1.21305     1.20151
  n-local   377.61378   377.61378   377.61378     0.00000     0.00000     0.00000
  augment    17.16517    17.16517    17.16517     0.00000     0.00000     0.00000
  Kinetic   622.16195   621.23009   621.42107     0.71109     0.31964     0.59390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81820     9.20954     8.04645    -0.18022    -0.24435     2.77497
  in kB       3.08291     2.89179     2.52658    -0.05659    -0.07672     0.87134
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.87 kB
  Total+kin.     4.957       4.791       4.867      -0.113      -0.265       1.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56074393 eV

  energy  without entropy=     -461.29420280  energy(sigma->0) =     -461.42747336
 
 d Force = 0.1348171E-01[-0.445E-02, 0.314E-01]  d Energy = 0.1347513E-01 0.658E-05
 d Force = 0.5459546E-01[ 0.159E-01, 0.933E-01]  d Ewald  = 0.5459326E-01 0.220E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2249


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.560744  see above
  kinetic energy EKIN   =         9.802390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.56 K)
  nose potential ES     =        -9.624476
  nose kinetic   EPS    =         0.035075
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347755 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3764: real time    0.5955
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        803.32        797.07

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9490: real time    6.3898


--------------------------------------- Iteration   2294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5811: real time    1.5814
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7567: real time    1.7951

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1206538E-01  (-0.9080770E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631855 magnetization 

  free energy =  -0.461572809205E+03  energy without entropy=  -0.461307307443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0591: real time    1.0596
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2644

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1330555E-04  (-0.1326359E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6146
  0.6146

  free energy =  -0.461572822511E+03  energy without entropy=  -0.461307326038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9943: real time    0.9948
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1213: real time    1.1396

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1077537E-06  (-0.2234907E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631645 magnetization 

  free energy =  -0.461572822619E+03  energy without entropy=  -0.461307323016E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2257: real time    0.2260
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.68867  -627.39469  -626.33975    -0.81068     0.20783     1.61140
  Hartree     4.22156     3.93150     6.04182    -0.13449     0.36272    -0.51929
  E(xc)    -439.61131  -439.62488  -439.58797    -0.02355    -0.00937    -0.01628
  Local      23.91990    24.15279    19.68484     0.06053    -0.98399     1.07417
  n-local   377.59339   377.59339   377.59339     0.00000     0.00000     0.00000
  augment    17.16414    17.16414    17.16414     0.00000     0.00000     0.00000
  Kinetic   622.09311   621.37194   621.28653     0.75194     0.24499     0.64298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78063     9.28271     7.93151    -0.15625    -0.17782     2.79297
  in kB       3.07111     2.91477     2.49049    -0.04906    -0.05583     0.87699
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.89 kB
  Total+kin.     4.982       4.828       4.870      -0.100      -0.264       1.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57282262 eV

  energy  without entropy=     -461.30732302  energy(sigma->0) =     -461.44007282
 
 d Force = 0.1206252E-01[-0.617E-02, 0.303E-01]  d Energy = 0.1207869E-01-0.162E-04
 d Force = 0.5311305E-01[ 0.138E-01, 0.924E-01]  d Ewald  = 0.5311139E-01 0.167E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.572823  see above
  kinetic energy EKIN   =         9.943870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.95 K)
  nose potential ES     =        -9.751933
  nose kinetic   EPS    =         0.032231
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348655 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3743: real time    0.5933
    FEWALD:  cpu time    0.0231: real time    0.0235

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        802.85        796.95

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1085: real time    6.5237


--------------------------------------- Iteration   2295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5762: real time    1.5767
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7520: real time    1.7929

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9842567E-02  (-0.8786067E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0630525 magnetization 

  free energy =  -0.461582665078E+03  energy without entropy=  -0.461318245683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1226
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0727: real time    1.0730
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2898

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1172660E-04  (-0.1171461E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0630336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473

  free energy =  -0.461582676804E+03  energy without entropy=  -0.461318255292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1245
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0833: real time    1.0835
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2112: real time    1.2374

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1132594E-06  (-0.1670150E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0630336 magnetization 

  free energy =  -0.461582676918E+03  energy without entropy=  -0.461318257196E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0670
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.66109  -627.46975  -626.34221    -0.86421     0.15693     1.67715
  Hartree     4.21396     3.91829     6.02570    -0.17763     0.31329    -0.48626
  E(xc)    -439.60327  -439.62020  -439.57578    -0.02497    -0.00464    -0.01845
  Local      23.94772    24.18456    19.73712     0.14184    -0.74825     0.95067
  n-local   377.56646   377.56646   377.56646     0.00000     0.00000     0.00000
  augment    17.16309    17.16309    17.16309     0.00000     0.00000     0.00000
  Kinetic   622.01761   621.52384   621.14733     0.79041     0.16659     0.69071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73298     9.35480     7.81022    -0.13456    -0.11608     2.81382
  in kB       3.05615     2.93740     2.45241    -0.04225    -0.03645     0.88354
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.91 kB
  Total+kin.     5.005       4.864       4.869      -0.088      -0.264       1.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58267692 eV

  energy  without entropy=     -461.31825720  energy(sigma->0) =     -461.45046706
 
 d Force = 0.9854311E-02[-0.866E-02, 0.284E-01]  d Energy = 0.9854299E-02 0.119E-07
 d Force = 0.4994830E-01[ 0.999E-02, 0.899E-01]  d Ewald  = 0.4994712E-01 0.118E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2212


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.582677  see above
  kinetic energy EKIN   =        10.077632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.11 K)
  nose potential ES     =        -9.872283
  nose kinetic   EPS    =         0.027841
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349487 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3741: real time    0.6144
    FEWALD:  cpu time    0.0231: real time    0.0236

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.63        796.13

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.2128: real time    6.6772


--------------------------------------- Iteration   2296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5471: real time    1.5474
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7230: real time    1.7631

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6822503E-02  (-0.7622948E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0629205 magnetization 

  free energy =  -0.461589499307E+03  energy without entropy=  -0.461326180529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0808: real time    1.0810
       DOS:  cpu time    0.0025: real time    0.0058
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2701: real time    1.3014

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8174234E-05  (-0.8140690E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0629006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182

  free energy =  -0.461589507481E+03  energy without entropy=  -0.461326194388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8953: real time    0.8954
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0184: real time    1.0380

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6901428E-07  (-0.1521312E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0629006 magnetization 

  free energy =  -0.461589507550E+03  energy without entropy=  -0.461326191298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.61796  -627.54871  -626.35154    -0.91817     0.10086     1.74269
  Hartree     4.21189     3.90648     6.00463    -0.21908     0.26298    -0.45426
  E(xc)    -439.59608  -439.61351  -439.56543    -0.02629     0.00015    -0.02049
  Local      23.95810    24.21237    19.80662     0.22233    -0.50891     0.83225
  n-local   377.54137   377.54137   377.54137     0.00000     0.00000     0.00000
  augment    17.16203    17.16203    17.16203     0.00000     0.00000     0.00000
  Kinetic   621.93563   621.68507   621.00568     0.82606     0.08558     0.73622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.68349     9.43361     7.69187    -0.11516    -0.05933     2.83641
  in kB       3.04061     2.96215     2.41524    -0.03616    -0.01863     0.89063
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.93 kB
  Total+kin.     5.026       4.899       4.865      -0.076      -0.266       1.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58950755 eV

  energy  without entropy=     -461.32619130  energy(sigma->0) =     -461.45784942
 
 d Force = 0.6820442E-02[-0.120E-01, 0.257E-01]  d Energy = 0.6830633E-02-0.102E-04
 d Force = 0.4515890E-01[ 0.460E-02, 0.857E-01]  d Ewald  = 0.4515825E-01 0.655E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1451: real time    0.4182


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.589508  see above
  kinetic energy EKIN   =        10.199100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.88 K)
  nose potential ES     =        -9.982225
  nose kinetic   EPS    =         0.022384
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350248 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5911
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        804.69        796.02

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9951: real time    6.6415


--------------------------------------- Iteration   2297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1278
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5207: real time    1.5217
       DOS:  cpu time    0.0026: real time    0.0042
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6974: real time    1.7465

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3007425E-02  (-0.1100190E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0627865 magnetization 

  free energy =  -0.461592514907E+03  energy without entropy=  -0.461330312208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1101
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0586: real time    1.0589
       DOS:  cpu time    0.0024: real time    0.0057
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2322: real time    1.2653

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2075291E-04  (-0.2075809E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0627764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  0.6830

  free energy =  -0.461592535660E+03  energy without entropy=  -0.461330333958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0407: real time    1.0409
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1571: real time    1.1789

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2388401E-06  (-0.3066626E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0627764 magnetization 

  free energy =  -0.461592535899E+03  energy without entropy=  -0.461330336530E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.55923  -627.63010  -626.36775    -0.97206     0.04089     1.80681
  Hartree     4.21610     3.89680     5.97746    -0.25856     0.21235    -0.42355
  E(xc)    -439.58989  -439.60521  -439.55732    -0.02745     0.00502    -0.02239
  Local      23.95024    24.23408    19.89416     0.30179    -0.26883     0.72008
  n-local   377.52010   377.52010   377.52010     0.00000     0.00000     0.00000
  augment    17.16105    17.16105    17.16105     0.00000     0.00000     0.00000
  Kinetic   621.84798   621.85530   620.86313     0.85829     0.00265     0.77849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63486     9.52053     7.57935    -0.09800    -0.00792     2.85945
  in kB       3.02534     2.98944     2.37991    -0.03077    -0.00249     0.89786
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.95 kB
  Total+kin.     5.046       4.934       4.858      -0.064      -0.269       1.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59253590 eV

  energy  without entropy=     -461.33033653  energy(sigma->0) =     -461.46143621
 
 d Force = 0.3022226E-02[-0.161E-01, 0.221E-01]  d Energy = 0.3028348E-02-0.612E-05
 d Force = 0.3885676E-01[-0.225E-02, 0.800E-01]  d Ewald  = 0.3885647E-01 0.293E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1457: real time    0.4939


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.592536  see above
  kinetic energy EKIN   =        10.303934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.14 K)
  nose potential ES     =       -10.078763
  nose kinetic   EPS    =         0.016467
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350898 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5840
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        805.16        795.62

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0655: real time    7.1016


--------------------------------------- Iteration   2298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5778: real time    1.5783
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7533: real time    1.7920

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1384513E-02  (-0.7502675E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626787 magnetization 

  free energy =  -0.461591151146E+03  energy without entropy=  -0.461330056349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1272
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0724: real time    1.0727
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2948

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8381693E-05  (-0.8352912E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7533
  0.7533

  free energy =  -0.461591159528E+03  energy without entropy=  -0.461330068371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1036
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9531: real time    0.9533
       DOS:  cpu time    0.0023: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.0658: real time    1.0882

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6546270E-07  (-0.1514712E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626645 magnetization 

  free energy =  -0.461591159593E+03  energy without entropy=  -0.461330064932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48503  -627.71247  -626.39079    -1.02532    -0.02161     1.86821
  Hartree     4.22585     3.88976     5.94557    -0.29578     0.16232    -0.39476
  E(xc)    -439.58454  -439.59618  -439.55147    -0.02837     0.00992    -0.02417
  Local      23.92522    24.24793    19.99749     0.37993    -0.03145     0.61570
  n-local   377.49798   377.49798   377.49798     0.00000     0.00000     0.00000
  augment    17.16020    17.16020    17.16020     0.00000     0.00000     0.00000
  Kinetic   621.75453   622.03356   620.72244     0.88658    -0.08100     0.81658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58272     9.60928     7.46992    -0.08297     0.03819     2.88156
  in kB       3.00897     3.01731     2.34555    -0.02605     0.01199     0.90481
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.96 kB
  Total+kin.     5.063       4.966       4.846      -0.053      -0.272       1.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59115959 eV

  energy  without entropy=     -461.33006493  energy(sigma->0) =     -461.46061226
 
 d Force =-0.1381558E-02[-0.207E-01, 0.180E-01]  d Energy =-0.1376305E-02-0.525E-05
 d Force = 0.3121103E-01[-0.104E-01, 0.728E-01]  d Ewald  = 0.3121101E-01 0.192E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1465: real time    0.5625


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.591160  see above
  kinetic energy EKIN   =        10.388313
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.76 K)
  nose potential ES     =       -10.159312
  nose kinetic   EPS    =         0.010743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351416 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3801: real time    0.5962
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        804.92        796.21

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0495: real time    7.0578


--------------------------------------- Iteration   2299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5532: real time    1.5535
       DOS:  cpu time    0.0023: real time    0.0039
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7287: real time    1.7671

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6247067E-02  (-0.8118967E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625799 magnetization 

  free energy =  -0.461584912461E+03  energy without entropy=  -0.461324896990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1281
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0589: real time    1.0594
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2326: real time    1.2813

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7609156E-05  (-0.7591596E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.6950

  free energy =  -0.461584920070E+03  energy without entropy=  -0.461324902699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1052
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9227: real time    0.9229
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0366: real time    1.0578

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7297876E-07  (-0.1349449E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625683 magnetization 

  free energy =  -0.461584920143E+03  energy without entropy=  -0.461324905948E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.39570  -627.79435  -626.42066    -1.07734    -0.08520     1.92557
  Hartree     4.24200     3.88599     5.90738    -0.33048     0.11338    -0.36800
  E(xc)    -439.57969  -439.58751  -439.54739    -0.02903     0.01481    -0.02583
  Local      23.88237    24.25219    20.11765     0.45657     0.20049     0.51993
  n-local   377.47545   377.47545   377.47545     0.00000     0.00000     0.00000
  augment    17.15948    17.15948    17.15948     0.00000     0.00000     0.00000
  Kinetic   621.65627   622.21881   620.58508     0.91021    -0.16465     0.84957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52868     9.69855     7.36549    -0.07008     0.07884     2.90124
  in kB       2.99200     3.04534     2.31276    -0.02200     0.02475     0.91099
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.97 kB
  Total+kin.     5.075       4.994       4.830      -0.043      -0.277       0.994


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58492014 eV

  energy  without entropy=     -461.32490595  energy(sigma->0) =     -461.45491305
 
 d Force =-0.6247815E-02[-0.257E-01, 0.132E-01]  d Energy =-0.6239451E-02-0.836E-05
 d Force = 0.2242855E-01[-0.195E-01, 0.644E-01]  d Ewald  = 0.2242868E-01-0.122E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1456: real time    0.5208


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.584920  see above
  kinetic energy EKIN   =        10.449089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.65 K)
  nose potential ES     =       -10.221791
  nose kinetic   EPS    =         0.005833
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351789 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.5937
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        804.88        796.80

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9812: real time    6.8220


--------------------------------------- Iteration   2300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1253
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6050: real time    1.6054
       DOS:  cpu time    0.0024: real time    0.0040
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7811: real time    1.8283

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1139911E-01  (-0.8469474E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0625004 magnetization 

  free energy =  -0.461573520961E+03  energy without entropy=  -0.461314542653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1222
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0729: real time    1.0733
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2901

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8488012E-05  (-0.8492010E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8454
  0.8454

  free energy =  -0.461573529449E+03  energy without entropy=  -0.461314553866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1344
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9829: real time    0.9831
       DOS:  cpu time    0.0022: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.0917: real time    1.1491

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5569291E-07  (-0.1582723E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624894 magnetization 

  free energy =  -0.461573529505E+03  energy without entropy=  -0.461314550864E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.29181  -627.87434  -626.45732    -1.12746    -0.14838     1.97755
  Hartree     4.26384     3.88582     5.86458    -0.36234     0.06617    -0.34366
  E(xc)    -439.57488  -439.58026  -439.54438    -0.02944     0.01953    -0.02732
  Local      23.82308    24.24557    20.25186     0.53111     0.42403     0.43378
  n-local   377.46205   377.46205   377.46205     0.00000     0.00000     0.00000
  augment    17.15890    17.15890    17.15890     0.00000     0.00000     0.00000
  Kinetic   621.55311   622.40946   620.45398     0.92909    -0.24719     0.87674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48280     9.79570     7.27817    -0.05905     0.11416     2.91709
  in kB       2.97759     3.07585     2.28534    -0.01854     0.03585     0.91596
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.97 kB
  Total+kin.     5.086       5.021       4.812      -0.033      -0.282       0.986


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57352951 eV

  energy  without entropy=     -461.31455086  energy(sigma->0) =     -461.44404018
 
 d Force =-0.1135799E-01[-0.309E-01, 0.817E-02]  d Energy =-0.1139064E-01 0.326E-04
 d Force = 0.1275871E-01[-0.295E-01, 0.550E-01]  d Ewald  = 0.1275930E-01-0.595E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1455: real time    0.5036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.573530  see above
  kinetic energy EKIN   =        10.484028
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.73 K)
  nose potential ES     =       -10.264700
  nose kinetic   EPS    =         0.002246
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351956 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3796: real time    0.5859
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        805.59        797.46

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1050: real time    7.1386


--------------------------------------- Iteration   2301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1233
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6040: real time    1.6042
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7801: real time    1.8232

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1652732E-01  (-0.9076248E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624240 magnetization 

  free energy =  -0.461557002128E+03  energy without entropy=  -0.461299000782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1438
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0024: real time    0.0085
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2325: real time    1.3023

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8867255E-05  (-0.8877303E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  0.7447

  free energy =  -0.461557010995E+03  energy without entropy=  -0.461299003991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9723: real time    0.9725
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0924: real time    1.1169

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8649340E-07  (-0.1513493E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624137 magnetization 

  free energy =  -0.461557011082E+03  energy without entropy=  -0.461299006923E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.17409  -627.95109  -626.50076    -1.17502    -0.20966     2.02285
  Hartree     4.29195     3.88978     5.81543    -0.39108     0.02129    -0.32186
  E(xc)    -439.56990  -439.57522  -439.54164    -0.02960     0.02400    -0.02859
  Local      23.74748    24.22668    20.40102     0.60328     0.63656     0.35785
  n-local   377.44985   377.44985   377.44985     0.00000     0.00000     0.00000
  augment    17.15833    17.15833    17.15833     0.00000     0.00000     0.00000
  Kinetic   621.44544   622.60416   620.33062     0.94246    -0.32805     0.89754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.43756     9.89099     7.20135    -0.04995     0.14414     2.92779
  in kB       2.96339     3.10577     2.26122    -0.01569     0.04526     0.91932
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.97 kB
  Total+kin.     5.091       5.042       4.790      -0.024      -0.286       0.976


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55701108 eV

  energy  without entropy=     -461.29900692  energy(sigma->0) =     -461.42800900
 
 d Force =-0.1653911E-01[-0.361E-01, 0.301E-02]  d Energy =-0.1651842E-01-0.207E-04
 d Force = 0.2486423E-02[-0.399E-01, 0.449E-01]  d Ewald  = 0.2487371E-02-0.948E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1452: real time    0.4987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.557011  see above
  kinetic energy EKIN   =        10.491872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.98 K)
  nose potential ES     =       -10.287178
  nose kinetic   EPS    =         0.000311
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352007 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3810: real time    0.5845
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        805.90        798.44

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0891: real time    6.9364


--------------------------------------- Iteration   2302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1243
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6013: real time    1.6015
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7769: real time    1.8226

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2167368E-01  (-0.9522944E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0623508 magnetization 

  free energy =  -0.461535337316E+03  energy without entropy=  -0.461278225845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0617: real time    1.0620
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2360: real time    1.2745

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6154591E-05  (-0.6116693E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0623456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  0.7658

  free energy =  -0.461535343470E+03  energy without entropy=  -0.461278236512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0183: real time    1.0185
       DOS:  cpu time    0.0022: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.1275: real time    1.1606

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1445233E-07  (-0.1115355E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0623456 magnetization 

  free energy =  -0.461535343485E+03  energy without entropy=  -0.461278233626E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.04351  -628.02335  -626.55101    -1.21936    -0.26757     2.06020
  Hartree     4.32487     3.89838     5.76265    -0.41653    -0.02068    -0.30315
  E(xc)    -439.56483  -439.57281  -439.53864    -0.02953     0.02818    -0.02954
  Local      23.65824    24.19427    20.56119     0.67261     0.83539     0.29322
  n-local   377.43878   377.43878   377.43878     0.00000     0.00000     0.00000
  augment    17.15781    17.15781    17.15781     0.00000     0.00000     0.00000
  Kinetic   621.33312   622.80164   620.21734     0.95047    -0.40607     0.91134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.39300     9.98323     7.13663    -0.04234     0.16923     2.93207
  in kB       2.94940     3.13473     2.24090    -0.01329     0.05314     0.92067
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.97 kB
  Total+kin.     5.092       5.058       4.765      -0.015      -0.291       0.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53534348 eV

  energy  without entropy=     -461.27823363  energy(sigma->0) =     -461.40678856
 
 d Force =-0.2168032E-01[-0.412E-01,-0.214E-02]  d Energy =-0.2166760E-01-0.127E-04
 d Force =-0.8080292E-02[-0.505E-01, 0.344E-01]  d Ewald  =-0.8078672E-02-0.162E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1454: real time    0.4435


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.535343  see above
  kinetic energy EKIN   =        10.472356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.37 K)
  nose potential ES     =       -10.289033
  nose kinetic   EPS    =         0.000142
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351879 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3808: real time    0.5671
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        805.04        798.40

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1244: real time    6.9031


--------------------------------------- Iteration   2303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4600: real time    1.4603
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6358: real time    1.6730

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.2669120E-01  (-0.9284192E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622941 magnetization 

  free energy =  -0.461508652273E+03  energy without entropy=  -0.461252343723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0935: real time    1.0940
       DOS:  cpu time    0.0023: real time    0.0088
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2674: real time    1.3054

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4083880E-05  (-0.4075343E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8345
  0.8345

  free energy =  -0.461508656357E+03  energy without entropy=  -0.461252346789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8559: real time    0.8561
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9655: real time    1.0009

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2477009E-07  (-0.7406327E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622934 magnetization 

  free energy =  -0.461508656381E+03  energy without entropy=  -0.461252347835E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3338: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.90114  -628.09000  -626.60809    -1.25984    -0.32071     2.08845
  Hartree     4.36353     3.91160     5.70382    -0.43863    -0.05917    -0.28760
  E(xc)    -439.56020  -439.57300  -439.53514    -0.02922     0.03209    -0.03013
  Local      23.55555    24.14775    20.73399     0.73885     1.01817     0.24022
  n-local   377.42241   377.42241   377.42241     0.00000     0.00000     0.00000
  augment    17.15739    17.15739    17.15739     0.00000     0.00000     0.00000
  Kinetic   621.21653   623.00091   620.11531     0.95262    -0.48081     0.91790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34258    10.06557     7.07820    -0.03622     0.18957     2.92883
  in kB       2.93357     3.16058     2.22255    -0.01137     0.05953     0.91965
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.96 kB
  Total+kin.     5.085       5.067       4.734      -0.007      -0.295       0.949


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50865638 eV

  energy  without entropy=     -461.25234783  energy(sigma->0) =     -461.38050211
 
 d Force =-0.2669291E-01[-0.462E-01,-0.718E-02]  d Energy =-0.2668710E-01-0.581E-05
 d Force =-0.1863699E-01[-0.610E-01, 0.238E-01]  d Ewald  =-0.1863520E-01-0.179E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1461: real time    0.5288


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.508656  see above
  kinetic energy EKIN   =        10.426200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.94 K)
  nose potential ES     =       -10.270744
  nose kinetic   EPS    =         0.001622
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351578 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3807: real time    0.5502
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        804.69        797.19

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.8478: real time    6.5638


--------------------------------------- Iteration   2304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6077: real time    1.6080
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7838: real time    1.8222

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3147553E-01  (-0.1005035E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622563 magnetization 

  free energy =  -0.461477180830E+03  energy without entropy=  -0.461221568583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1296
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2333: real time    1.2836

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9182939E-05  (-0.9143076E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247

  free energy =  -0.461477190013E+03  energy without entropy=  -0.461221580026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1048
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0017: real time    1.0022
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1147: real time    1.1362

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.5795027E-07  (-0.1498221E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622632 magnetization 

  free energy =  -0.461477190071E+03  energy without entropy=  -0.461221577709E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.74823  -628.15002  -626.67209    -1.29591    -0.36774     2.10653
  Hartree     4.40652     3.92983     5.64163    -0.45711    -0.09378    -0.27547
  E(xc)    -439.55670  -439.57539  -439.53122    -0.02865     0.03570    -0.03036
  Local      23.44226    24.08621    20.91573     0.80123     1.18283     0.19930
  n-local   377.40795   377.40795   377.40795     0.00000     0.00000     0.00000
  augment    17.15717    17.15717    17.15717     0.00000     0.00000     0.00000
  Kinetic   621.09579   623.20086   620.02614     0.94924    -0.55128     0.91694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.29327    10.14511     7.03381    -0.03120     0.20574     2.91695
  in kB       2.91808     3.18556     2.20861    -0.00980     0.06460     0.91592
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.95 kB
  Total+kin.     5.073       5.070       4.701      -0.000      -0.299       0.931


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47719007 eV

  energy  without entropy=     -461.22157771  energy(sigma->0) =     -461.34938389
 
 d Force =-0.3144738E-01[-0.509E-01,-0.120E-01]  d Energy =-0.3146631E-01 0.189E-04
 d Force =-0.2890191E-01[-0.711E-01, 0.133E-01]  d Ewald  =-0.2889928E-01-0.263E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1455: real time    0.4461


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.477190  see above
  kinetic energy EKIN   =        10.355114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.73 K)
  nose potential ES     =       -10.233451
  nose kinetic   EPS    =         0.004429
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351098 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3799: real time    0.5702
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        804.73        797.11

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1125: real time    6.8205


--------------------------------------- Iteration   2305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1160
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.6100: real time    1.6102
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7859: real time    1.8222

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3578833E-01  (-0.9612940E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622473 magnetization 

  free energy =  -0.461441401680E+03  energy without entropy=  -0.461186376955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1360
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0594: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2336: real time    1.2897

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8032328E-05  (-0.8034892E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  0.7817

  free energy =  -0.461441409712E+03  energy without entropy=  -0.461186383581E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0142: real time    1.0147
       DOS:  cpu time    0.0024: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.1376: real time    1.1565

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.6390292E-07  (-0.1303466E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0622544 magnetization 

  free energy =  -0.461441409776E+03  energy without entropy=  -0.461186384334E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58612  -628.20254  -626.74309    -1.32707    -0.40748     2.11353
  Hartree     4.45436     3.95279     5.57385    -0.47193    -0.12412    -0.26684
  E(xc)    -439.55485  -439.57942  -439.52712    -0.02777     0.03892    -0.03029
  Local      23.31918    24.00971    21.10785     0.85939     1.32767     0.17055
  n-local   377.40447   377.40447   377.40447     0.00000     0.00000     0.00000
  augment    17.15710    17.15710    17.15710     0.00000     0.00000     0.00000
  Kinetic   620.97123   623.40036   619.95022     0.94021    -0.61710     0.90868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25387    10.23098     7.01177    -0.02718     0.21789     2.89562
  in kB       2.90571     3.21252     2.20169    -0.00853     0.06842     0.90922
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.93 kB
  Total+kin.     5.058       5.072       4.669       0.006      -0.302       0.911


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44140978 eV

  energy  without entropy=     -461.18638433  energy(sigma->0) =     -461.31389706
 
 d Force =-0.3577484E-01[-0.550E-01,-0.165E-01]  d Energy =-0.3578029E-01 0.545E-05
 d Force =-0.3859155E-01[-0.806E-01, 0.339E-02]  d Ewald  =-0.3858878E-01-0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1461: real time    0.5321


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.441410  see above
  kinetic energy EKIN   =        10.261743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.83 K)
  nose potential ES     =       -10.178906
  nose kinetic   EPS    =         0.008079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350494 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3755: real time    0.5626
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        804.73        797.19

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1401: real time    6.8884


--------------------------------------- Iteration   2306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5846: real time    1.5849
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7607: real time    1.7981

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3955198E-01  (-0.9116176E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0622536 magnetization 

  free energy =  -0.461401857732E+03  energy without entropy=  -0.461147308318E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.1031: real time    1.1035
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2778: real time    1.3124

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.6385994E-05  (-0.6361401E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0622611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913

  free energy =  -0.461401864118E+03  energy without entropy=  -0.461147316259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.9597: real time    0.9599
       DOS:  cpu time    0.0022: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.0687: real time    1.1053

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2816932E-07  (-0.1107374E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0622611 magnetization 

  free energy =  -0.461401864146E+03  energy without entropy=  -0.461147314999E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.41625  -628.24681  -626.82120    -1.35292    -0.43888     2.10868
  Hartree     4.50545     3.98064     5.50336    -0.48301    -0.14994    -0.26187
  E(xc)    -439.55483  -439.58468  -439.52306    -0.02663     0.04168    -0.02994
  Local      23.18943    23.91803    21.30652     0.91263     1.45124     0.15413
  n-local   377.41005   377.41005   377.41005     0.00000     0.00000     0.00000
  augment    17.15715    17.15715    17.15715     0.00000     0.00000     0.00000
  Kinetic   620.84284   623.59852   619.88819     0.92616    -0.67755     0.89326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.22236    10.32140     7.00952    -0.02377     0.22655     2.86426
  in kB       2.89581     3.24091     2.20098    -0.00746     0.07114     0.89938
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.92 kB
  Total+kin.     5.041       5.073       4.638       0.013      -0.303       0.888


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40186415 eV

  energy  without entropy=     -461.14731500  energy(sigma->0) =     -461.27458957
 
 d Force =-0.3954370E-01[-0.586E-01,-0.205E-01]  d Energy =-0.3954563E-01 0.193E-05
 d Force =-0.4747997E-01[-0.891E-01,-0.585E-02]  d Ewald  =-0.4747674E-01-0.323E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1459: real time    0.5937


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.401864  see above
  kinetic energy EKIN   =        10.149502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.34 K)
  nose potential ES     =       -10.109412
  nose kinetic   EPS    =         0.011997
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349777 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3760: real time    0.5825
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        804.80        797.03

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0843: real time    6.9285


--------------------------------------- Iteration   2307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5250: real time    1.5257
       DOS:  cpu time    0.0024: real time    0.0064
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7002: real time    1.7448

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.4273265E-01  (-0.8736563E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622735 magnetization 

  free energy =  -0.461359131468E+03  energy without entropy=  -0.461104955215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0566: real time    1.0571
       DOS:  cpu time    0.0024: real time    0.0057
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2350: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5852659E-05  (-0.5832848E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146

  free energy =  -0.461359137321E+03  energy without entropy=  -0.461104959891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1248: real time    0.1413
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9093: real time    0.9096
       DOS:  cpu time    0.0022: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    1.0622: real time    1.0844

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3555488E-07  (-0.1109548E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622864 magnetization 

  free energy =  -0.461359137356E+03  energy without entropy=  -0.461104959978E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.24008  -628.28225  -626.90657    -1.37318    -0.46107     2.09141
  Hartree     4.56018     4.01314     5.42807    -0.49043    -0.17101    -0.26067
  E(xc)    -439.55649  -439.59101  -439.51916    -0.02527     0.04399    -0.02930
  Local      23.05378    23.81166    21.51325     0.96059     1.55245     0.14993
  n-local   377.41740   377.41740   377.41740     0.00000     0.00000     0.00000
  augment    17.15735    17.15735    17.15735     0.00000     0.00000     0.00000
  Kinetic   620.71150   623.79427   619.83970     0.90722    -0.73230     0.87125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19215    10.40906     7.01855    -0.02106     0.23206     2.82262
  in kB       2.88633     3.26844     2.20382    -0.00661     0.07287     0.88630
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.90 kB
  Total+kin.     5.020       5.071       4.606       0.018      -0.304       0.863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35913736 eV

  energy  without entropy=     -461.10495998  energy(sigma->0) =     -461.23204867
 
 d Force =-0.4274193E-01[-0.616E-01,-0.239E-01]  d Energy =-0.4272679E-01-0.151E-04
 d Force =-0.5536902E-01[-0.966E-01,-0.142E-01]  d Ewald  =-0.5536527E-01-0.375E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1451: real time    0.5221


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.359137  see above
  kinetic energy EKIN   =        10.022291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.39 K)
  nose potential ES     =       -10.027738
  nose kinetic   EPS    =         0.015600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348985 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5745
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        804.45        797.27

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.1942: real time    6.9462


--------------------------------------- Iteration   2308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5976: real time    1.5982
       DOS:  cpu time    0.0024: real time    0.0097
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7730: real time    1.8222

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4523176E-01  (-0.9044626E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0623149 magnetization 

  free energy =  -0.461313905565E+03  energy without entropy=  -0.461060005957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1110
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0497: real time    1.0498
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2333: real time    1.2570

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1002319E-04  (-0.1001311E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0623249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126

  free energy =  -0.461313915588E+03  energy without entropy=  -0.461060015607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9634: real time    0.9636
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0721: real time    1.1044

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7620793E-07  (-0.1572382E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0623249 magnetization 

  free energy =  -0.461313915664E+03  energy without entropy=  -0.461060014592E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2281: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.05910  -628.30837  -626.99933    -1.38765    -0.47336     2.06130
  Hartree     4.61692     4.05051     5.35070    -0.49414    -0.18717    -0.26329
  E(xc)    -439.55935  -439.59848  -439.51555    -0.02377     0.04587    -0.02844
  Local      22.91522    23.69075    21.72458     1.00257     1.63039     0.15781
  n-local   377.42379   377.42379   377.42379     0.00000     0.00000     0.00000
  augment    17.15766    17.15766    17.15766     0.00000     0.00000     0.00000
  Kinetic   620.57755   623.98663   619.80444     0.88421    -0.78084     0.84310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16120    10.49100     7.03480    -0.01878     0.23489     2.77048
  in kB       2.87661     3.29417     2.20892    -0.00590     0.07376     0.86993
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.88 kB
  Total+kin.     4.995       5.066       4.574       0.023      -0.303       0.835


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31391566 eV

  energy  without entropy=     -461.06001459  energy(sigma->0) =     -461.18696513
 
 d Force =-0.4522566E-01[-0.638E-01,-0.267E-01]  d Energy =-0.4522169E-01-0.397E-05
 d Force =-0.6209291E-01[-0.103E+00,-0.214E-01]  d Ewald  =-0.6208916E-01-0.375E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1453: real time    0.4136


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.313916  see above
  kinetic energy EKIN   =         9.884453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.10 K)
  nose potential ES     =        -9.937022
  nose kinetic   EPS    =         0.018367
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348118 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3783: real time    0.5993
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        804.73        796.91

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0650: real time    6.7358


--------------------------------------- Iteration   2309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6006: real time    1.6009
       DOS:  cpu time    0.0024: real time    0.0040
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7764: real time    1.8189

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4699093E-01  (-0.8426765E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623531 magnetization 

  free energy =  -0.461266924659E+03  energy without entropy=  -0.461013218277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1062
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0459: real time    1.0462
       DOS:  cpu time    0.0024: real time    0.0043
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2241: real time    1.2483

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7057029E-05  (-0.7020382E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.461266931716E+03  energy without entropy=  -0.461013226038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1296
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9822: real time    0.9826
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0921: real time    1.1408

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2077059E-07  (-0.1220105E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623685 magnetization 

  free energy =  -0.461266931737E+03  energy without entropy=  -0.461013225460E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3358: real time    0.3359
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87479  -628.32485  -627.09961    -1.39629    -0.47521     2.01810
  Hartree     4.67620     4.09179     5.26919    -0.49420    -0.19833    -0.26976
  E(xc)    -439.56272  -439.60714  -439.51242    -0.02220     0.04732    -0.02743
  Local      22.77421    23.55692    21.94212     1.03805     1.68451     0.17746
  n-local   377.43076   377.43076   377.43076     0.00000     0.00000     0.00000
  augment    17.15803    17.15803    17.15803     0.00000     0.00000     0.00000
  Kinetic   620.44189   624.17462   619.78129     0.85752    -0.82283     0.80960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.13208    10.56864     7.05786    -0.01712     0.23546     2.70797
  in kB       2.86747     3.31855     2.21617    -0.00537     0.07394     0.85030
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.86 kB
  Total+kin.     4.968       5.059       4.541       0.028      -0.302       0.805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26693174 eV

  energy  without entropy=     -461.01322546  energy(sigma->0) =     -461.14007860
 
 d Force =-0.4695749E-01[-0.653E-01,-0.286E-01]  d Energy =-0.4698393E-01 0.264E-04
 d Force =-0.6755820E-01[-0.108E+00,-0.273E-01]  d Ewald  =-0.6755384E-01-0.436E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.3796


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.266932  see above
  kinetic energy EKIN   =         9.740499
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.63 K)
  nose potential ES     =        -9.840664
  nose kinetic   EPS    =         0.019913
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347183 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3754: real time    0.5969
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        803.71        796.48

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0717: real time    6.7173


--------------------------------------- Iteration   2310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1209
    SETDIJ:  cpu time    0.0469: real time    0.0471
     EDDAV:  cpu time    1.5377: real time    1.5380
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7350: real time    1.7744

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4808520E-01  (-0.8204836E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624002 magnetization 

  free energy =  -0.461218846517E+03  energy without entropy=  -0.460965268706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5388540E-05  (-0.5381518E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7217
  0.7217

  free energy =  -0.461218851905E+03  energy without entropy=  -0.460965274907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8715: real time    0.8717
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.9948: real time    1.0154

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1938952E-07  (-0.9784657E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624155 magnetization 

  free energy =  -0.461218851924E+03  energy without entropy=  -0.460965274056E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.68857  -628.33143  -627.20754    -1.39913    -0.46630     1.96176
  Hartree     4.73611     4.13718     5.18635    -0.49077    -0.20447    -0.28007
  E(xc)    -439.56575  -439.61695  -439.51010    -0.02060     0.04835    -0.02636
  Local      22.63378    23.41065    22.16251     1.06654     1.71453     0.20861
  n-local   377.43263   377.43263   377.43263     0.00000     0.00000     0.00000
  augment    17.15842    17.15842    17.15842     0.00000     0.00000     0.00000
  Kinetic   620.30541   624.35746   619.76921     0.82815    -0.85779     0.77133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10054    10.63648     7.07998    -0.01582     0.23432     2.63525
  in kB       2.85757     3.33985     2.22311    -0.00497     0.07358     0.82747
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.83 kB
  Total+kin.     4.939       5.049       4.507       0.032      -0.299       0.772


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21885192 eV

  energy  without entropy=     -460.96527406  energy(sigma->0) =     -461.09206299
 
 d Force =-0.4810927E-01[-0.663E-01,-0.300E-01]  d Energy =-0.4807981E-01-0.295E-04
 d Force =-0.7171664E-01[-0.111E+00,-0.320E-01]  d Ewald  =-0.7171217E-01-0.447E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1452: real time    0.4299


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.218852  see above
  kinetic energy EKIN   =         9.594744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.10 K)
  nose potential ES     =        -9.742215
  nose kinetic   EPS    =         0.020029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346294 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3758: real time    0.5742
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        804.10        796.80

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9648: real time    6.6219


--------------------------------------- Iteration   2311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1303
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6031: real time    1.6033
       DOS:  cpu time    0.0025: real time    0.9023
    CHARGE:  cpu time    0.0597: real time    0.0661
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7792: real time    2.7352

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4869066E-01  (-0.8928474E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624590 magnetization 

  free energy =  -0.461170161250E+03  energy without entropy=  -0.460916663792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1262: real time    0.1853
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0597: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2790: real time    1.3380

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8501369E-05  (-0.8460991E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661

  free energy =  -0.461170169751E+03  energy without entropy=  -0.460916673272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1132
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9649: real time    0.9651
       DOS:  cpu time    0.0022: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.0866: real time    1.1090

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4328422E-07  (-0.1381649E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624833 magnetization 

  free energy =  -0.461170169794E+03  energy without entropy=  -0.460916672561E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.50182  -628.32797  -627.32319    -1.39631    -0.44645     1.89234
  Hartree     4.79734     4.18577     5.10031    -0.48384    -0.20560    -0.29404
  E(xc)    -439.56763  -439.62762  -439.50909    -0.01900     0.04892    -0.02525
  Local      22.49399    23.25366    22.38745     1.08740     1.72042     0.25055
  n-local   377.44166   377.44166   377.44166     0.00000     0.00000     0.00000
  augment    17.15899    17.15899    17.15899     0.00000     0.00000     0.00000
  Kinetic   620.16940   624.53467   619.76696     0.79670    -0.88548     0.72918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08044    10.70767     7.11159    -0.01505     0.23182     2.55279
  in kB       2.85125     3.36220     2.23304    -0.00473     0.07279     0.80157
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.81 kB
  Total+kin.     4.911       5.041       4.476       0.036      -0.295       0.738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17016979 eV

  energy  without entropy=     -460.91667256  energy(sigma->0) =     -461.04342118
 
 d Force =-0.4866991E-01[-0.666E-01,-0.307E-01]  d Energy =-0.4868213E-01 0.122E-04
 d Force =-0.7456064E-01[-0.114E+00,-0.354E-01]  d Ewald  =-0.7455616E-01-0.448E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1458: real time    0.4588


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.170170  see above
  kinetic energy EKIN   =         9.451359
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.65 K)
  nose potential ES     =        -9.645273
  nose kinetic   EPS    =         0.018705
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345378 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.6101
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        803.71        796.68

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.1261: real time    7.8518


--------------------------------------- Iteration   2312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1258
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6353: real time    1.6356
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.8114: real time    1.8575

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.4853290E-01  (-0.9114493E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625457 magnetization 

  free energy =  -0.461121636850E+03  energy without entropy=  -0.460868192314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.1219: real time    1.1221
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2961: real time    1.3289

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.6215161E-05  (-0.6208559E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.461121643065E+03  energy without entropy=  -0.460868196809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9399: real time    0.9402
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0599: real time    1.0832

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1604985E-07  (-0.9877690E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625586 magnetization 

  free energy =  -0.461121643081E+03  energy without entropy=  -0.460868197052E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.31587  -628.31443  -627.44657    -1.38809    -0.41566     1.81010
  Hartree     4.85814     4.23768     5.01332    -0.47357    -0.20184    -0.31171
  E(xc)    -439.56780  -439.63881  -439.50996    -0.01738     0.04903    -0.02407
  Local      22.35749    23.08663    22.61427     1.10014     1.70246     0.30303
  n-local   377.44591   377.44591   377.44591     0.00000     0.00000     0.00000
  augment    17.15961    17.15961    17.15961     0.00000     0.00000     0.00000
  Kinetic   620.03457   624.70557   619.77286     0.76427    -0.90557     0.68382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06055    10.77066     7.13794    -0.01462     0.22842     2.46117
  in kB       2.84501     3.38198     2.24131    -0.00459     0.07172     0.77281
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.79 kB
  Total+kin.     4.884       5.033       4.445       0.041      -0.290       0.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12164308 eV

  energy  without entropy=     -460.86819705  energy(sigma->0) =     -460.99492007
 
 d Force =-0.4855855E-01[-0.662E-01,-0.309E-01]  d Energy =-0.4852671E-01-0.318E-04
 d Force =-0.7612040E-01[-0.115E+00,-0.375E-01]  d Ewald  =-0.7611630E-01-0.410E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1459: real time    0.5117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.121643  see above
  kinetic energy EKIN   =         9.314343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.39 K)
  nose potential ES     =        -9.553375
  nose kinetic   EPS    =         0.016129
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344546 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3824: real time    0.6869
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        803.40        797.19

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1537: real time    7.0253


--------------------------------------- Iteration   2313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1211
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5181: real time    1.5186
       DOS:  cpu time    0.0026: real time    0.0045
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6940: real time    1.7367

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4783690E-01  (-0.9770215E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626263 magnetization 

  free energy =  -0.461073806169E+03  energy without entropy=  -0.460820401996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1260
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0581: real time    1.0584
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2785

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4578964E-05  (-0.4556212E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6545
  0.6545

  free energy =  -0.461073810748E+03  energy without entropy=  -0.460820407078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1146
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8786: real time    0.8788
       DOS:  cpu time    0.0023: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.9886: real time    1.0239

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3228251E-08  (-0.8854171E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626408 magnetization 

  free energy =  -0.461073810751E+03  energy without entropy=  -0.460820405989E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3337: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.13197  -628.29080  -627.57765    -1.37478    -0.37408     1.71539
  Hartree     4.91918     4.29205     4.92391    -0.46003    -0.19336    -0.33292
  E(xc)    -439.56599  -439.65006  -439.51306    -0.01575     0.04870    -0.02278
  Local      22.22427    22.91131    22.84427     1.10428     1.66113     0.36539
  n-local   377.45651   377.45651   377.45651     0.00000     0.00000     0.00000
  augment    17.16028    17.16028    17.16028     0.00000     0.00000     0.00000
  Kinetic   619.90203   624.86973   619.78548     0.73150    -0.91794     0.63611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05281    10.83752     7.16825    -0.01479     0.22445     2.36119
  in kB       2.84258     3.40298     2.25083    -0.00464     0.07048     0.74141
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.77 kB
  Total+kin.     4.861       5.028       4.417       0.045      -0.283       0.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07381075 eV

  energy  without entropy=     -460.82040599  energy(sigma->0) =     -460.94710837
 
 d Force =-0.4785264E-01[-0.653E-01,-0.304E-01]  d Energy =-0.4783233E-01-0.203E-04
 d Force =-0.7644912E-01[-0.115E+00,-0.383E-01]  d Ewald  =-0.7644475E-01-0.437E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1458: real time    0.4589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.073811  see above
  kinetic energy EKIN   =         9.187290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.44 K)
  nose potential ES     =        -9.469903
  nose kinetic   EPS    =         0.012660
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343763 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6536
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        803.20        797.15

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9194: real time    6.7383


--------------------------------------- Iteration   2314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1285
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5615: real time    1.5626
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0071: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.7403: real time    1.7891

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.4656579E-01  (-0.1027340E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627102 magnetization 

  free energy =  -0.461027244962E+03  energy without entropy=  -0.460773889341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1122
    SETDIJ:  cpu time    0.0401: real time    0.0407
     EDDAV:  cpu time    1.0718: real time    1.0722
       DOS:  cpu time    0.0024: real time    0.0052
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2947

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5476708E-05  (-0.5471854E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626

  free energy =  -0.461027250438E+03  energy without entropy=  -0.460773895883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1121
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8841: real time    0.8846
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0037: real time    1.0263

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3251671E-07  (-0.8456121E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627233 magnetization 

  free energy =  -0.461027250471E+03  energy without entropy=  -0.460773895240E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0670
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.95131  -628.25716  -627.71633    -1.35677    -0.32201     1.60871
  Hartree     4.97879     4.34900     4.83425    -0.44350    -0.18024    -0.35764
  E(xc)    -439.56242  -439.66095  -439.51830    -0.01415     0.04794    -0.02134
  Local      22.09688    22.72851    23.07476     1.09955     1.59698     0.43724
  n-local   377.46267   377.46267   377.46267     0.00000     0.00000     0.00000
  augment    17.16093    17.16093    17.16093     0.00000     0.00000     0.00000
  Kinetic   619.77243   625.02671   619.80332     0.69942    -0.92242     0.58669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04648    10.89822     7.18981    -0.01546     0.22025     2.25366
  in kB       2.84059     3.42203     2.25760    -0.00485     0.06916     0.70765
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.75 kB
  Total+kin.     4.840       5.025       4.389       0.049      -0.276       0.624


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02725047 eV

  energy  without entropy=     -460.77389524  energy(sigma->0) =     -460.90057286
 
 d Force =-0.4658320E-01[-0.638E-01,-0.293E-01]  d Energy =-0.4656028E-01-0.229E-04
 d Force =-0.7563506E-01[-0.113E+00,-0.379E-01]  d Ewald  =-0.7563124E-01-0.382E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1447: real time    0.3791


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.027250  see above
  kinetic energy EKIN   =         9.073389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.91 K)
  nose potential ES     =        -9.397992
  nose kinetic   EPS    =         0.008785
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343067 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6073
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        803.59        796.76

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9932: real time    6.6296


--------------------------------------- Iteration   2315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1264
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5115: real time    1.5117
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6871: real time    1.7335

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.4478987E-01  (-0.1021028E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627885 magnetization 

  free energy =  -0.460982460567E+03  energy without entropy=  -0.460729179940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0274
     EDDAV:  cpu time    1.1266: real time    1.1268
       DOS:  cpu time    0.0024: real time    0.0046
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3092: real time    1.3371

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.3848139E-05  (-0.3809796E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6341
  0.6341

  free energy =  -0.460982464415E+03  energy without entropy=  -0.460729186960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8737: real time    0.8739
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9880: real time    1.0257

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2892511E-07  (-0.7784690E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627996 magnetization 

  free energy =  -0.460982464386E+03  energy without entropy=  -0.460729184752E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.77496  -628.21360  -627.86244    -1.33450    -0.25984     1.49065
  Hartree     5.03765     4.40732     4.74332    -0.42410    -0.16281    -0.38570
  E(xc)    -439.55771  -439.67110  -439.52495    -0.01261     0.04674    -0.01976
  Local      21.97517    22.54045    23.30637     1.08559     1.51094     0.51801
  n-local   377.47782   377.47782   377.47782     0.00000     0.00000     0.00000
  augment    17.16154    17.16154    17.16154     0.00000     0.00000     0.00000
  Kinetic   619.64673   625.17594   619.82491     0.66874    -0.91897     0.53629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05476    10.96688     7.21508    -0.01687     0.21605     2.13950
  in kB       2.84319     3.44359     2.26553    -0.00530     0.06784     0.67180
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.74 kB
  Total+kin.     4.826       5.027       4.366       0.053      -0.267       0.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98246439 eV

  energy  without entropy=     -460.72918475  energy(sigma->0) =     -460.85582457
 
 d Force =-0.4479726E-01[-0.619E-01,-0.277E-01]  d Energy =-0.4478608E-01-0.112E-04
 d Force =-0.7380455E-01[-0.111E+00,-0.364E-01]  d Ewald  =-0.7380126E-01-0.329E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1451: real time    0.4032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0105

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.982464  see above
  kinetic energy EKIN   =         8.975393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.86 K)
  nose potential ES     =        -9.340453
  nose kinetic   EPS    =         0.005064
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342461 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6469
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.52        796.76

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9780: real time    6.6895


--------------------------------------- Iteration   2316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4919: real time    1.4936
       DOS:  cpu time    0.0024: real time    0.0051
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6671: real time    1.7132

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.4267710E-01  (-0.1113153E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0628602 magnetization 

  free energy =  -0.460939787318E+03  energy without entropy=  -0.460686627409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0595: real time    1.0598
       DOS:  cpu time    0.0024: real time    0.0070
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2434: real time    1.2772

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3874494E-05  (-0.3866950E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0628719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834

  free energy =  -0.460939791193E+03  energy without entropy=  -0.460686631083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0317
     EDDAV:  cpu time    0.8289: real time    0.8291
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9469: real time    0.9810

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1751778E-07  (-0.6948816E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0628719 magnetization 

  free energy =  -0.460939791210E+03  energy without entropy=  -0.460686631448E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.60395  -628.16026  -628.01570    -1.30846    -0.18810     1.36191
  Hartree     5.09409     4.46715     4.65283    -0.40203    -0.14128    -0.41683
  E(xc)    -439.55273  -439.68028  -439.53179    -0.01115     0.04507    -0.01810
  Local      21.86155    22.34796    23.53668     1.06218     1.40389     0.60705
  n-local   377.48915   377.48915   377.48915     0.00000     0.00000     0.00000
  augment    17.16214    17.16214    17.16214     0.00000     0.00000     0.00000
  Kinetic   619.52551   625.31703   619.84929     0.64045    -0.90750     0.48554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06427    11.03139     7.23109    -0.01900     0.21207     2.01956
  in kB       2.84618     3.46385     2.27056    -0.00597     0.06659     0.63414
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.73 kB
  Total+kin.     4.815       5.033       4.344       0.057      -0.257       0.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93979121 eV

  energy  without entropy=     -460.68663145  energy(sigma->0) =     -460.81321133
 
 d Force =-0.4267242E-01[-0.597E-01,-0.257E-01]  d Energy =-0.4267318E-01 0.759E-06
 d Force =-0.7109170E-01[-0.108E+00,-0.340E-01]  d Ewald  =-0.7108884E-01-0.285E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1454: real time    0.3897


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.939791  see above
  kinetic energy EKIN   =         8.895477
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.38 K)
  nose potential ES     =        -9.299706
  nose kinetic   EPS    =         0.002063
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341958 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.6483
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        803.67        797.62

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8478: real time    6.5214


--------------------------------------- Iteration   2317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5425: real time    1.5428
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7184: real time    1.7609

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4022701E-01  (-0.1160293E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629264 magnetization 

  free energy =  -0.460899564187E+03  energy without entropy=  -0.460646587517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0695: real time    1.0698
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3788872E-05  (-0.3752801E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6135
  0.6135

  free energy =  -0.460899567976E+03  energy without entropy=  -0.460646592789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8734: real time    0.8738
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.9925: real time    1.0130

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2469915E-07  (-0.7596171E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629356 magnetization 

  free energy =  -0.460899567951E+03  energy without entropy=  -0.460646590934E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.43919  -628.09732  -628.17577    -1.27918    -0.10739     1.22328
  Hartree     5.14914     4.52742     4.56168    -0.37746    -0.11593    -0.45088
  E(xc)    -439.54841  -439.68839  -439.53765    -0.00978     0.04293    -0.01643
  Local      21.75531    22.15309    23.76636     1.02919     1.27700     0.70380
  n-local   377.49335   377.49335   377.49335     0.00000     0.00000     0.00000
  augment    17.16269    17.16269    17.16269     0.00000     0.00000     0.00000
  Kinetic   619.40967   625.44951   619.87530     0.61515    -0.88819     0.43517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07107    11.08886     7.23448    -0.02208     0.20842     1.89493
  in kB       2.84831     3.48190     2.27162    -0.00693     0.06544     0.59501
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.72 kB
  Total+kin.     4.805       5.040       4.323       0.061      -0.246       0.499


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89956795 eV

  energy  without entropy=     -460.64659093  energy(sigma->0) =     -460.77307944
 
 d Force =-0.4027018E-01[-0.572E-01,-0.233E-01]  d Energy =-0.4022326E-01-0.469E-04
 d Force =-0.6763706E-01[-0.104E+00,-0.308E-01]  d Ewald  =-0.6763511E-01-0.195E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1456: real time    0.4833


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.899568  see above
  kinetic energy EKIN   =         8.835365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.51 K)
  nose potential ES     =        -9.277724
  nose kinetic   EPS    =         0.000295
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341632 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5938
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.09        797.42

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9472: real time    6.7724


--------------------------------------- Iteration   2318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4922: real time    1.4924
       DOS:  cpu time    0.0024: real time    0.0089
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6676: real time    1.7118

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.3761536E-01  (-0.1143025E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0629881 magnetization 

  free energy =  -0.460861952615E+03  energy without entropy=  -0.460609240788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1267: real time    1.1269
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3005: real time    1.3425

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.3514844E-05  (-0.3504589E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0629949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680

  free energy =  -0.460861956129E+03  energy without entropy=  -0.460609240999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8850: real time    0.8852
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9966: real time    1.0312

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1334320E-07  (-0.6325024E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0629949 magnetization 

  free energy =  -0.460861956143E+03  energy without entropy=  -0.460609242969E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0789: real time    0.0789
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.28155  -628.02497  -628.34217    -1.24720    -0.01841     1.07564
  Hartree     5.20117     4.58854     4.47156    -0.35059    -0.08705    -0.48773
  E(xc)    -439.54541  -439.69543  -439.54201    -0.00852     0.04033    -0.01477
  Local      21.65851    21.95630    23.99310     0.98647     1.13148     0.80775
  n-local   377.49214   377.49214   377.49214     0.00000     0.00000     0.00000
  augment    17.16322    17.16322    17.16322     0.00000     0.00000     0.00000
  Kinetic   619.29973   625.57328   619.90209     0.59368    -0.86112     0.38575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07631    11.14159     7.22645    -0.02615     0.20522     1.76663
  in kB       2.84996     3.49845     2.26910    -0.00821     0.06444     0.55472
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.72 kB
  Total+kin.     4.799       5.051       4.303       0.066      -0.235       0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86195614 eV

  energy  without entropy=     -460.60924297  energy(sigma->0) =     -460.73559956
 
 d Force =-0.3762748E-01[-0.545E-01,-0.208E-01]  d Energy =-0.3761181E-01-0.157E-04
 d Force =-0.6360053E-01[-0.100E+00,-0.270E-01]  d Ewald  =-0.6359924E-01-0.130E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1447: real time    0.3901


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.861956  see above
  kinetic energy EKIN   =         8.796370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.30 K)
  nose potential ES     =        -9.275990
  nose kinetic   EPS    =         0.000165
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341411 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5745
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.97        797.23

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0141: real time    6.7759


--------------------------------------- Iteration   2319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.4728: real time    1.4731
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6489: real time    1.6901

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3482834E-01  (-0.1075806E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0630425 magnetization 

  free energy =  -0.460827127792E+03  energy without entropy=  -0.460574775403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0718: real time    1.0722
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3733025E-05  (-0.3699215E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0630438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.460827131525E+03  energy without entropy=  -0.460574781542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8341: real time    0.8343
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9572: real time    0.9741

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1440048E-07  (-0.8164066E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0630438 magnetization 

  free energy =  -0.460827131510E+03  energy without entropy=  -0.460574779258E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2959
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.13180  -627.94341  -628.51432    -1.21306     0.07805     0.91992
  Hartree     5.25122     4.64938     4.38174    -0.32161    -0.05502    -0.52723
  E(xc)    -439.54400  -439.70138  -439.54531    -0.00739     0.03730    -0.01311
  Local      21.57001    21.75964    24.21733     0.93409     0.96880     0.91832
  n-local   377.49822   377.49822   377.49822     0.00000     0.00000     0.00000
  augment    17.16364    17.16364    17.16364     0.00000     0.00000     0.00000
  Kinetic   619.19681   625.68801   619.92830     0.57647    -0.82662     0.33799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.09261    11.20260     7.21811    -0.03151     0.20251     1.63588
  in kB       2.85507     3.51761     2.26648    -0.00989     0.06359     0.51367
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.72 kB
  Total+kin.     4.800       5.069       4.288       0.071      -0.222       0.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82713151 eV

  energy  without entropy=     -460.57477926  energy(sigma->0) =     -460.70095538
 
 d Force =-0.3482911E-01[-0.517E-01,-0.180E-01]  d Energy =-0.3482463E-01-0.448E-05
 d Force =-0.5913386E-01[-0.956E-01,-0.226E-01]  d Ewald  =-0.5913395E-01 0.903E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2326


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.827132  see above
  kinetic energy EKIN   =         8.779353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.77 K)
  nose potential ES     =        -9.295466
  nose kinetic   EPS    =         0.001924
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341321 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3772: real time    0.5890
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        803.87        797.23

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    5.8337: real time    6.5129


--------------------------------------- Iteration   2320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5084: real time    1.5088
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6840: real time    1.7236

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3202240E-01  (-0.1011461E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630821 magnetization 

  free energy =  -0.460795109128E+03  energy without entropy=  -0.460543232269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0831: real time    1.0833
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0070: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    1.2719: real time    1.2899

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4579585E-05  (-0.4574478E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661

  free energy =  -0.460795113707E+03  energy without entropy=  -0.460543234124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1035
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8520: real time    0.8618
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9642: real time    0.9942

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2891647E-07  (-0.7708863E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630819 magnetization 

  free energy =  -0.460795113736E+03  energy without entropy=  -0.460543236419E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.99068  -627.85291  -628.69155    -1.17732     0.18116     0.75715
  Hartree     5.29760     4.71040     4.29379    -0.29078    -0.02014    -0.56912
  E(xc)    -439.54400  -439.70629  -439.54879    -0.00646     0.03386    -0.01146
  Local      21.49150    21.56334    24.43704     0.87214     0.79037     1.03478
  n-local   377.50029   377.50029   377.50029     0.00000     0.00000     0.00000
  augment    17.16397    17.16397    17.16397     0.00000     0.00000     0.00000
  Kinetic   619.10156   625.79368   619.95302     0.56411    -0.78490     0.29244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10874    11.26099     7.19627    -0.03832     0.20035     1.50380
  in kB       2.86014     3.53595     2.25963    -0.01203     0.06291     0.47219
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.72 kB
  Total+kin.     4.805       5.091       4.274       0.076      -0.208       0.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79511374 eV

  energy  without entropy=     -460.54323642  energy(sigma->0) =     -460.66917508
 
 d Force =-0.3201472E-01[-0.489E-01,-0.151E-01]  d Energy =-0.3201777E-01 0.305E-05
 d Force =-0.5438560E-01[-0.909E-01,-0.179E-01]  d Ewald  =-0.5438676E-01 0.116E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2366


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.795114  see above
  kinetic energy EKIN   =         8.784683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.94 K)
  nose potential ES     =        -9.336574
  nose kinetic   EPS    =         0.005637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341367 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6565
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        804.18        797.50

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9036: real time    6.4043


--------------------------------------- Iteration   2321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4332: real time    1.4336
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6086: real time    1.6484

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.2925226E-01  (-0.9430378E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631125 magnetization 

  free energy =  -0.460765861448E+03  energy without entropy=  -0.460514582435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0937: real time    1.0941
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2796: real time    1.3034

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3251635E-05  (-0.3210358E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181

  free energy =  -0.460765864700E+03  energy without entropy=  -0.460514591078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8621: real time    0.8623
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9874: real time    1.0023

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2109482E-07  (-0.7459292E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631122 magnetization 

  free energy =  -0.460765864679E+03  energy without entropy=  -0.460514587671E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.85884  -627.75371  -628.87309    -1.14052     0.29002     0.58843
  Hartree     5.34149     4.77023     4.20717    -0.25829     0.01715    -0.61312
  E(xc)    -439.54493  -439.71028  -439.55377    -0.00578     0.03004    -0.00983
  Local      21.42137    21.36961    24.65255     0.80084     0.59800     1.15638
  n-local   377.49984   377.49984   377.49984     0.00000     0.00000     0.00000
  augment    17.16422    17.16422    17.16422     0.00000     0.00000     0.00000
  Kinetic   619.01528   625.89009   619.97513     0.55677    -0.73648     0.24975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12694    11.31850     7.16056    -0.04698     0.19873     1.37161
  in kB       2.86585     3.55400     2.24841    -0.01475     0.06240     0.43068
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.73 kB
  Total+kin.     4.814       5.118       4.261       0.081      -0.193       0.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76586468 eV

  energy  without entropy=     -460.51458767  energy(sigma->0) =     -460.64022617
 
 d Force =-0.2927009E-01[-0.463E-01,-0.123E-01]  d Energy =-0.2924906E-01-0.210E-04
 d Force =-0.4949291E-01[-0.860E-01,-0.130E-01]  d Ewald  =-0.4949498E-01 0.207E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2254


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.765865  see above
  kinetic energy EKIN   =         8.812290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.79 K)
  nose potential ES     =        -9.399181
  nose kinetic   EPS    =         0.011177
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341580 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3814: real time    0.6360
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        805.43        798.16

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8654: real time    6.3281


--------------------------------------- Iteration   2322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4482: real time    1.4485
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6239: real time    1.6625

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.2661929E-01  (-0.9062727E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631442 magnetization 

  free energy =  -0.460739245411E+03  energy without entropy=  -0.460488706652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1244
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0618: real time    1.0622
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2439: real time    1.2803

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3714228E-05  (-0.3706480E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166

  free energy =  -0.460739249125E+03  energy without entropy=  -0.460488708387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1270
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8566: real time    0.8570
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9872: real time    1.0134

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2046545E-07  (-0.7319431E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631431 magnetization 

  free energy =  -0.460739249145E+03  energy without entropy=  -0.460488711037E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.73686  -627.64614  -629.05804    -1.10317     0.40367     0.41490
  Hartree     5.38130     4.82945     4.12342    -0.22436     0.05664    -0.65889
  E(xc)    -439.54620  -439.71362  -439.56078    -0.00540     0.02587    -0.00827
  Local      21.36100    21.17861    24.86175     0.72047     0.39322     1.28225
  n-local   377.50050   377.50050   377.50050     0.00000     0.00000     0.00000
  augment    17.16444    17.16444    17.16444     0.00000     0.00000     0.00000
  Kinetic   618.93875   625.97710   619.99423     0.55482    -0.68169     0.21042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.15145    11.37886     7.11403    -0.05764     0.19771     1.24040
  in kB       2.87355     3.57296     2.23380    -0.01810     0.06208     0.38949
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.74 kB
  Total+kin.     4.829       5.151       4.250       0.086      -0.177       0.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73924915 eV

  energy  without entropy=     -460.48871104  energy(sigma->0) =     -460.61398009
 
 d Force =-0.2660739E-01[-0.437E-01,-0.951E-02]  d Energy =-0.2661553E-01 0.815E-05
 d Force =-0.4459953E-01[-0.813E-01,-0.794E-02]  d Ewald  =-0.4460271E-01 0.317E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2257


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.739249  see above
  kinetic energy EKIN   =         8.861735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.33 K)
  nose potential ES     =        -9.482607
  nose kinetic   EPS    =         0.018221
  ---------------------------------------------------
  total energy   ETOTAL =      -461.341900 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5911
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        804.65        797.97

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.8429: real time    6.2807


--------------------------------------- Iteration   2323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5061: real time    1.5066
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6819: real time    1.7199

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.2396823E-01  (-0.9057740E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0631743 magnetization 

  free energy =  -0.460715280895E+03  energy without entropy=  -0.460465624554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0809: real time    1.0818
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    1.2733: real time    1.2940

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4195626E-05  (-0.4148580E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0631666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5305
  0.5305

  free energy =  -0.460715285091E+03  energy without entropy=  -0.460465634629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1157
    SETDIJ:  cpu time    0.0290: real time    0.0292
     EDDAV:  cpu time    0.8488: real time    0.8490
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9793: real time    0.9959

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2795787E-07  (-0.9580853E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0631666 magnetization 

  free energy =  -0.460715285063E+03  energy without entropy=  -0.460465630558E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.62527  -627.53053  -629.24541    -1.06575     0.52109     0.23779
  Hartree     5.41835     4.88702     4.04167    -0.18920     0.09789    -0.70630
  E(xc)    -439.54733  -439.71675  -439.56907    -0.00533     0.02139    -0.00685
  Local      21.30854    20.99225    25.06489     0.63156     0.17808     1.41177
  n-local   377.49355   377.49355   377.49355     0.00000     0.00000     0.00000
  augment    17.16461    17.16461    17.16461     0.00000     0.00000     0.00000
  Kinetic   618.87277   626.05443   620.00975     0.55815    -0.62128     0.17500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.17373    11.43309     7.04849    -0.07057     0.19716     1.11142
  in kB       2.88055     3.58998     2.21322    -0.02216     0.06191     0.34899
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.76 kB
  Total+kin.     4.847       5.186       4.237       0.092      -0.160       0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71528506 eV

  energy  without entropy=     -460.46563056  energy(sigma->0) =     -460.59045781
 
 d Force =-0.2397591E-01[-0.411E-01,-0.683E-02]  d Energy =-0.2396408E-01-0.118E-04
 d Force =-0.3983755E-01[-0.767E-01,-0.298E-02]  d Ewald  =-0.3984170E-01 0.415E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.715285  see above
  kinetic energy EKIN   =         8.932266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.52 K)
  nose potential ES     =        -9.585630
  nose kinetic   EPS    =         0.026279
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342370 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5767
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        803.59        798.20

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9171: real time    6.3068


--------------------------------------- Iteration   2324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.3182: real time    1.3184
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4938: real time    1.5320

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.2142438E-01  (-0.9298621E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631917 magnetization 

  free energy =  -0.460693860710E+03  energy without entropy=  -0.460445243385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2960803E-05  (-0.2961803E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  0.7625

  free energy =  -0.460693863670E+03  energy without entropy=  -0.460445241499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1088
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8770: real time    0.8772
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0004: real time    1.0144

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2268916E-07  (-0.5780252E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631794 magnetization 

  free energy =  -0.460693863693E+03  energy without entropy=  -0.460445245501E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.52453  -627.40726  -629.43411    -1.02871     0.64121     0.05841
  Hartree     5.45122     4.94355     3.96349    -0.15307     0.14047    -0.75499
  E(xc)    -439.54806  -439.72018  -439.57708    -0.00558     0.01667    -0.00562
  Local      21.26520    20.81069    25.25946     0.53468    -0.04541     1.54407
  n-local   377.48701   377.48701   377.48701     0.00000     0.00000     0.00000
  augment    17.16469    17.16469    17.16469     0.00000     0.00000     0.00000
  Kinetic   618.81755   626.12198   620.02163     0.56683    -0.55574     0.14396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20160    11.48899     6.97360    -0.08584     0.19720     0.98582
  in kB       2.88930     3.60754     2.18971    -0.02696     0.06192     0.30955
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.77 kB
  Total+kin.     4.871       5.227       4.227       0.097      -0.142       0.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69386369 eV

  energy  without entropy=     -460.44524550  energy(sigma->0) =     -460.56955460
 
 d Force =-0.2144554E-01[-0.388E-01,-0.414E-02]  d Energy =-0.2142137E-01-0.242E-04
 d Force =-0.3530733E-01[-0.724E-01, 0.180E-02]  d Ewald  =-0.3531289E-01 0.556E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2192


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.693864  see above
  kinetic energy EKIN   =         9.022671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.33 K)
  nose potential ES     =        -9.706509
  nose kinetic   EPS    =         0.034730
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342972 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5778
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        803.71        798.01

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.7388: real time    6.1391


--------------------------------------- Iteration   2325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4368: real time    1.4371
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6133: real time    1.6517

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1913564E-01  (-0.9964074E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0632020 magnetization 

  free energy =  -0.460674728026E+03  energy without entropy=  -0.460427295952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0582: real time    1.0585
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3864677E-05  (-0.3786186E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0631949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5204
  0.5204

  free energy =  -0.460674731891E+03  energy without entropy=  -0.460427303851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8522: real time    0.8523
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9651: real time    0.9945

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.5240645E-07  (-0.1085942E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0631949 magnetization 

  free energy =  -0.460674731838E+03  energy without entropy=  -0.460427299807E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -623.43506  -627.27678  -629.62294    -0.99246     0.76291    -0.12193
  Hartree     5.48116     4.99798     3.88843    -0.11626     0.18394    -0.80473
  E(xc)    -439.54839  -439.72435  -439.58325    -0.00615     0.01178    -0.00458
  Local      21.22925    20.63575    25.44506     0.43060    -0.27500     1.67832
  n-local   377.47602   377.47602   377.47602     0.00000     0.00000     0.00000
  augment    17.16481    17.16481    17.16481     0.00000     0.00000     0.00000
  Kinetic   618.77392   626.17967   620.03008     0.58060    -0.48594     0.11772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23022    11.54160     6.88671    -0.10367     0.19769     0.86480
  in kB       2.89828     3.62406     2.16242    -0.03255     0.06208     0.27155
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.80 kB
  Total+kin.     4.898       5.271       4.217       0.103      -0.123       0.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67473184 eV

  energy  without entropy=     -460.42729981  energy(sigma->0) =     -460.55101582
 
 d Force =-0.1913718E-01[-0.366E-01,-0.165E-02]  d Energy =-0.1913185E-01-0.533E-05
 d Force =-0.3111134E-01[-0.685E-01, 0.631E-02]  d Ewald  =-0.3111834E-01 0.701E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2218


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.674732  see above
  kinetic energy EKIN   =         9.131211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.70 K)
  nose potential ES     =        -9.843013
  nose kinetic   EPS    =         0.042874
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343660 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.6331
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        802.97        798.40

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.8085: real time    6.2723


--------------------------------------- Iteration   2326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5243: real time    1.5247
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7007: real time    1.7415

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1706879E-01  (-0.9700273E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632300 magnetization 

  free energy =  -0.460657663098E+03  energy without entropy=  -0.460411565494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1179
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0709: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2842

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4873848E-05  (-0.4863500E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.460657667971E+03  energy without entropy=  -0.460411567670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1104
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8518: real time    0.8520
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9765: real time    0.9900

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2244633E-07  (-0.8309366E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632167 magnetization 

  free energy =  -0.460657667994E+03  energy without entropy=  -0.460411571652E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2287
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.35720  -627.13960  -629.81064    -0.95735     0.88506    -0.30179
  Hartree     5.50677     5.05099     3.81786    -0.07909     0.22779    -0.85513
  E(xc)    -439.54855  -439.72953  -439.58695    -0.00706     0.00681    -0.00373
  Local      21.20177    20.46734    25.61941     0.32020    -0.50834     1.81347
  n-local   377.46787   377.46787   377.46787     0.00000     0.00000     0.00000
  augment    17.16496    17.16496    17.16496     0.00000     0.00000     0.00000
  Kinetic   618.74188   626.22766   620.03523     0.59920    -0.41252     0.09663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26601    11.59821     6.79627    -0.12410     0.19880     0.74945
  in kB       2.90952     3.64183     2.13402    -0.03897     0.06242     0.23533
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.82 kB
  Total+kin.     4.929       5.320       4.210       0.108      -0.103       0.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65766799 eV

  energy  without entropy=     -460.41157165  energy(sigma->0) =     -460.53461982
 
 d Force =-0.1705548E-01[-0.347E-01, 0.612E-03]  d Energy =-0.1706384E-01 0.836E-05
 d Force =-0.2733961E-01[-0.651E-01, 0.104E-01]  d Ewald  =-0.2734733E-01 0.772E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.657668  see above
  kinetic energy EKIN   =         9.255710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.57 K)
  nose potential ES     =        -9.992463
  nose kinetic   EPS    =         0.049997
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344424 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.6329
    FEWALD:  cpu time    0.0231: real time    0.0235

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        803.09        798.52

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.9190: real time    6.3693


--------------------------------------- Iteration   2327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1283
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4145: real time    1.4150
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5899: real time    1.6380

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1519071E-01  (-0.8884766E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632571 magnetization 

  free energy =  -0.460642477259E+03  energy without entropy=  -0.460397849088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0792: real time    1.0797
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2689: real time    1.2875

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3572112E-05  (-0.3542323E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244

  free energy =  -0.460642480831E+03  energy without entropy=  -0.460397860253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8716: real time    0.8718
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9986: real time    1.0154

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2068327E-07  (-0.8127436E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632385 magnetization 

  free energy =  -0.460642480810E+03  energy without entropy=  -0.460397855545E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.29122  -626.99632  -629.99584    -0.92369     1.00647    -0.47974
  Hartree     5.52933     5.10142     3.75140    -0.04174     0.27167    -0.90580
  E(xc)    -439.54889  -439.73571  -439.58843    -0.00827     0.00179    -0.00300
  Local      21.18098    20.30711    25.78216     0.20428    -0.74312     1.94845
  n-local   377.46698   377.46698   377.46698     0.00000     0.00000     0.00000
  augment    17.16511    17.16511    17.16511     0.00000     0.00000     0.00000
  Kinetic   618.72159   626.26619   620.03732     0.62218    -0.33652     0.08096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31239    11.66328     6.70720    -0.14723     0.20028     0.64087
  in kB       2.92408     3.66226     2.10606    -0.04623     0.06289     0.20123
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.85 kB
  Total+kin.     4.967       5.376       4.207       0.113      -0.082       0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64248081 eV

  energy  without entropy=     -460.39785555  energy(sigma->0) =     -460.52016818
 
 d Force =-0.1518911E-01[-0.330E-01, 0.266E-02]  d Energy =-0.1518718E-01-0.193E-05
 d Force =-0.2405641E-01[-0.622E-01, 0.141E-01]  d Ewald  =-0.2406537E-01 0.896E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.2240


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.642481  see above
  kinetic energy EKIN   =         9.393556
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.85 K)
  nose potential ES     =       -10.151786
  nose kinetic   EPS    =         0.055440
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345270 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3750: real time    0.5715
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.70        798.16

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    5.8392: real time    6.2449


--------------------------------------- Iteration   2328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4591: real time    1.4594
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.6381: real time    1.6784

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.1366112E-01  (-0.8294400E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632835 magnetization 

  free energy =  -0.460628819714E+03  energy without entropy=  -0.460385789171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1127
    SETDIJ:  cpu time    0.0300: real time    0.0302
     EDDAV:  cpu time    1.0688: real time    1.0692
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4358569E-05  (-0.4333298E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062

  free energy =  -0.460628824072E+03  energy without entropy=  -0.460385789119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1072
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8656: real time    0.8658
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9876: real time    1.0027

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1087164E-07  (-0.9636304E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632640 magnetization 

  free energy =  -0.460628824083E+03  energy without entropy=  -0.460385793274E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0683
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.23731  -626.84763  -630.17712    -0.89172     1.12592    -0.65429
  Hartree     5.54754     5.14993     3.69040    -0.00459     0.31512    -0.95629
  E(xc)    -439.54968  -439.74259  -439.58855    -0.00970    -0.00323    -0.00236
  Local      21.16779    20.15477    25.93115     0.08403    -0.97689     2.08208
  n-local   377.45947   377.45947   377.45947     0.00000     0.00000     0.00000
  augment    17.16529    17.16529    17.16529     0.00000     0.00000     0.00000
  Kinetic   618.71271   626.29569   620.03677     0.64900    -0.25859     0.07087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35433    11.72342     6.60591    -0.17298     0.20234     0.54000
  in kB       2.93726     3.68115     2.07425    -0.05432     0.06353     0.16956
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.88 kB
  Total+kin.     5.004       5.433       4.203       0.118      -0.061       0.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62882408 eV

  energy  without entropy=     -460.38579327  energy(sigma->0) =     -460.50730868
 
 d Force =-0.1361527E-01[-0.317E-01, 0.450E-02]  d Energy =-0.1365673E-01 0.415E-04
 d Force =-0.2130819E-01[-0.599E-01, 0.173E-01]  d Ewald  =-0.2131850E-01 0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2210


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.628824  see above
  kinetic energy EKIN   =         9.541615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.45 K)
  nose potential ES     =       -10.317579
  nose kinetic   EPS    =         0.058664
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346124 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3753: real time    0.5779
    FEWALD:  cpu time    0.0232: real time    0.0236

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        802.50        798.67

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    5.8663: real time    6.2607


--------------------------------------- Iteration   2329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5457: real time    1.5460
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7212: real time    1.7613

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1236801E-01  (-0.7891636E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633115 magnetization 

  free energy =  -0.460616456060E+03  energy without entropy=  -0.460375116480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0477: real time    1.0480
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2267: real time    1.2538

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5357876E-05  (-0.5318411E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244

  free energy =  -0.460616461418E+03  energy without entropy=  -0.460375130197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8782: real time    0.8784
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9974: real time    1.0233

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.2487013E-08  (-0.1060827E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632921 magnetization 

  free energy =  -0.460616461421E+03  energy without entropy=  -0.460375125510E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.19556  -626.69434  -630.35304    -0.86160     1.24222    -0.82393
  Hartree     5.56284     5.19547     3.63429     0.03214     0.35774    -1.00628
  E(xc)    -439.55118  -439.74964  -439.58804    -0.01123    -0.00819    -0.00183
  Local      21.16016    20.01173    26.06629    -0.03953    -1.20710     2.21334
  n-local   377.45490   377.45490   377.45490     0.00000     0.00000     0.00000
  augment    17.16550    17.16550    17.16550     0.00000     0.00000     0.00000
  Kinetic   618.71528   626.31653   620.03383     0.67906    -0.17986     0.06636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40044    11.78866     6.50224    -0.20116     0.20481     0.44767
  in kB       2.95173     3.70163     2.04170    -0.06316     0.06431     0.14057
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.91 kB
  Total+kin.     5.044       5.494       4.200       0.123      -0.039       0.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.61646142 eV

  energy  without entropy=     -460.37512551  energy(sigma->0) =     -460.49579347
 
 d Force =-0.1237955E-01[-0.307E-01, 0.598E-02]  d Energy =-0.1236266E-01-0.169E-04
 d Force =-0.1911849E-01[-0.582E-01, 0.199E-01]  d Ewald  =-0.1912929E-01 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2244


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.616461  see above
  kinetic energy EKIN   =         9.696269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.26 K)
  nose potential ES     =       -10.486190
  nose kinetic   EPS    =         0.059316
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347066 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5556
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        802.38        798.67

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.9248: real time    6.3310


--------------------------------------- Iteration   2330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1198
    SETDIJ:  cpu time    0.0268: real time    0.0272
     EDDAV:  cpu time    1.5448: real time    1.5451
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7209: real time    1.7619

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1139017E-01  (-0.9054007E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633469 magnetization 

  free energy =  -0.460605071245E+03  energy without entropy=  -0.460365507226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0484: real time    1.0488
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.2284: real time    1.2541

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5359817E-05  (-0.5325235E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.5764

  free energy =  -0.460605076604E+03  energy without entropy=  -0.460365507811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9083: real time    0.9087
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0364: real time    1.0538

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1145509E-07  (-0.9877635E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633298 magnetization 

  free energy =  -0.460605076616E+03  energy without entropy=  -0.460365512561E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.16599  -626.53736  -630.52209    -0.83343     1.35415    -0.98715
  Hartree     5.57386     5.23888     3.58437     0.06809     0.39899    -1.05541
  E(xc)    -439.55362  -439.75636  -439.58741    -0.01276    -0.01305    -0.00140
  Local      21.15914    19.87749    26.18538    -0.16509    -1.43122     2.34116
  n-local   377.45201   377.45201   377.45201     0.00000     0.00000     0.00000
  augment    17.16580    17.16580    17.16580     0.00000     0.00000     0.00000
  Kinetic   618.72871   626.32928   620.02950     0.71169    -0.10094     0.06737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44841    11.85825     6.39606    -0.23151     0.20794     0.36457
  in kB       2.96680     3.72348     2.00836    -0.07269     0.06529     0.11447
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.95 kB
  Total+kin.     5.084       5.557       4.198       0.128      -0.017       0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60507662 eV

  energy  without entropy=     -460.36551256  energy(sigma->0) =     -460.48529459
 
 d Force =-0.1136917E-01[-0.299E-01, 0.713E-02]  d Energy =-0.1138481E-01 0.156E-04
 d Force =-0.1748661E-01[-0.570E-01, 0.220E-01]  d Ewald  =-0.1749819E-01 0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.605077  see above
  kinetic energy EKIN   =         9.853625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.15 K)
  nose potential ES     =       -10.653802
  nose kinetic   EPS    =         0.057270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347983 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5481
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.23        798.63

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.9668: real time    6.3536


--------------------------------------- Iteration   2331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1259
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4702: real time    1.4704
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6456: real time    1.6924

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1056661E-01  (-0.8685368E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633924 magnetization 

  free energy =  -0.460594509997E+03  energy without entropy=  -0.460356760659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0484: real time    1.0487
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2342: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5070459E-05  (-0.5028906E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  0.5943

  free energy =  -0.460594515067E+03  energy without entropy=  -0.460356773349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1085
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    0.8402: real time    0.8404
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9602: real time    0.9765

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1981925E-07  (-0.1064925E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633687 magnetization 

  free energy =  -0.460594515048E+03  energy without entropy=  -0.460356768581E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3358
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.14850  -626.37771  -630.68283    -0.80723     1.46052    -1.14246
  Hartree     5.58204     5.27904     3.54023     0.10298     0.43854    -1.10316
  E(xc)    -439.55731  -439.76235  -439.58721    -0.01431    -0.01773    -0.00111
  Local      21.16267    19.75359    26.28822    -0.29135    -1.64671     2.46429
  n-local   377.45752   377.45752   377.45752     0.00000     0.00000     0.00000
  augment    17.16609    17.16609    17.16609     0.00000     0.00000     0.00000
  Kinetic   618.75293   626.33401   620.02403     0.74621    -0.02302     0.07350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50395    11.93870     6.29456    -0.26369     0.21161     0.29107
  in kB       2.98424     3.74875     1.97649    -0.08280     0.06645     0.09140
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.98 kB
  Total+kin.     5.126       5.625       4.198       0.132       0.006      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59451505 eV

  energy  without entropy=     -460.35676858  energy(sigma->0) =     -460.47564181
 
 d Force =-0.1056935E-01[-0.293E-01, 0.817E-02]  d Energy =-0.1056157E-01-0.778E-05
 d Force =-0.1638744E-01[-0.563E-01, 0.235E-01]  d Ewald  =-0.1639933E-01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2148


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.594515  see above
  kinetic energy EKIN   =        10.009482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.99 K)
  nose potential ES     =       -10.816532
  nose kinetic   EPS    =         0.052660
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348905 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5641
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        801.88        798.67

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    5.8184: real time    6.2061


--------------------------------------- Iteration   2332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4891: real time    1.4894
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6645: real time    1.7057

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1004035E-01  (-0.1007546E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634317 magnetization 

  free energy =  -0.460584474714E+03  energy without entropy=  -0.460348559222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0692: real time    1.0694
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2529: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5305050E-05  (-0.5277290E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5922
  0.5922

  free energy =  -0.460584480019E+03  energy without entropy=  -0.460348562204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.9523: real time    0.9527
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0656: real time    1.0987

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6965365E-08  (-0.1087493E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634115 magnetization 

  free energy =  -0.460584480026E+03  energy without entropy=  -0.460348565287E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.14291  -626.21655  -630.83382    -0.78296     1.56017    -1.28840
  Hartree     5.58609     5.31656     3.50294     0.13642     0.47575    -1.14912
  E(xc)    -439.56232  -439.76742  -439.58827    -0.01593    -0.02223    -0.00100
  Local      21.17169    19.63971    26.37304    -0.41680    -1.85094     2.58156
  n-local   377.46164   377.46164   377.46164     0.00000     0.00000     0.00000
  augment    17.16640    17.16640    17.16640     0.00000     0.00000     0.00000
  Kinetic   618.78725   626.33121   620.01839     0.78193     0.05332     0.08452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.55636    12.02007     6.18883    -0.29734     0.21606     0.22756
  in kB       3.00069     3.77430     1.94329    -0.09336     0.06784     0.07145
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.02 kB
  Total+kin.     5.165       5.693       4.197       0.135       0.028      -0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58448003 eV

  energy  without entropy=     -460.34856529  energy(sigma->0) =     -460.46652266
 
 d Force =-0.1003361E-01[-0.290E-01, 0.892E-02]  d Energy =-0.1003502E-01 0.141E-05
 d Force =-0.1575763E-01[-0.561E-01, 0.245E-01]  d Ewald  =-0.1576949E-01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2150


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.584480  see above
  kinetic energy EKIN   =        10.159367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.65 K)
  nose potential ES     =       -10.970536
  nose kinetic   EPS    =         0.045870
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349778 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5613
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        801.60        799.10

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    5.9639: real time    6.3663


--------------------------------------- Iteration   2333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1202
    SETDIJ:  cpu time    0.0470: real time    0.0472
     EDDAV:  cpu time    1.4565: real time    1.4569
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6534: real time    1.6935

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.9727285E-02  (-0.9805164E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0634748 magnetization 

  free energy =  -0.460574752734E+03  energy without entropy=  -0.460340642650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0838: real time    1.0841
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2715: real time    1.2898

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4960406E-05  (-0.4921104E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0634576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.460574757694E+03  energy without entropy=  -0.460340657660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8748: real time    0.8752
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    1.0180

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6588380E-08  (-0.1002590E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0634576 magnetization 

  free energy =  -0.460574757701E+03  energy without entropy=  -0.460340652298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.14889  -626.05512  -630.97372    -0.76050     1.65202    -1.42362
  Hartree     5.58732     5.35050     3.47215     0.16828     0.51036    -1.19281
  E(xc)    -439.56855  -439.77160  -439.59154    -0.01766    -0.02654    -0.00113
  Local      21.18415    19.53725    26.43985    -0.54024    -2.04161     2.69174
  n-local   377.46326   377.46326   377.46326     0.00000     0.00000     0.00000
  augment    17.16674    17.16674    17.16674     0.00000     0.00000     0.00000
  Kinetic   618.83156   626.32124   620.01284     0.81812     0.12700     0.09989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60409    12.10078     6.07808    -0.33200     0.22123     0.17408
  in kB       3.01568     3.79964     1.90851    -0.10425     0.06947     0.05466
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.05 kB
  Total+kin.     5.200       5.760       4.192       0.138       0.050      -0.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.57475770 eV

  energy  without entropy=     -460.34065230  energy(sigma->0) =     -460.45770500
 
 d Force =-0.9754344E-02[-0.289E-01, 0.942E-02]  d Energy =-0.9722325E-02-0.320E-04
 d Force =-0.1552982E-01[-0.562E-01, 0.251E-01]  d Ewald  =-0.1554186E-01 0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2216


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.574758  see above
  kinetic energy EKIN   =        10.298739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.98 K)
  nose potential ES     =       -11.112116
  nose kinetic   EPS    =         0.037518
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350617 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5812
    FEWALD:  cpu time    0.0230: real time    0.0236

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        801.48        798.28

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9019: real time    6.3204


--------------------------------------- Iteration   2334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1231
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4347: real time    1.4426
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6101: real time    1.6609

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.9693964E-02  (-0.1074513E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0635325 magnetization 

  free energy =  -0.460565063730E+03  energy without entropy=  -0.460332709176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0564: real time    1.0568
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2622

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4538585E-05  (-0.4518241E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0635181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6861
  0.6861

  free energy =  -0.460565068269E+03  energy without entropy=  -0.460332712785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1069
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8463: real time    0.8466
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9701: real time    0.9821

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.9555151E-08  (-0.9219741E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0635181 magnetization 

  free energy =  -0.460565068278E+03  energy without entropy=  -0.460332715520E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.16604  -625.89476  -631.10132    -0.73968     1.73510    -1.54684
  Hartree     5.58457     5.38147     3.44870     0.19817     0.54188    -1.23382
  E(xc)    -439.57554  -439.77522  -439.59757    -0.01950    -0.03062    -0.00147
  Local      21.20075    19.44600    26.48739    -0.66013    -2.21642     2.79369
  n-local   377.46803   377.46803   377.46803     0.00000     0.00000     0.00000
  augment    17.16722    17.16722    17.16722     0.00000     0.00000     0.00000
  Kinetic   618.88516   626.30464   620.00820     0.85408     0.19756     0.11916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65266    12.18589     5.96915    -0.36705     0.22750     0.13073
  in kB       3.03093     3.82636     1.87431    -0.11525     0.07144     0.04105
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.08 kB
  Total+kin.     5.232       5.826       4.186       0.141       0.071      -0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56506828 eV

  energy  without entropy=     -460.33271552  energy(sigma->0) =     -460.44889190
 
 d Force =-0.9682011E-02[-0.290E-01, 0.965E-02]  d Energy =-0.9689422E-02 0.741E-05
 d Force =-0.1559548E-01[-0.565E-01, 0.253E-01]  d Ewald  =-0.1560704E-01 0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2208


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.565068  see above
  kinetic energy EKIN   =        10.423187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.84 K)
  nose potential ES     =       -11.237834
  nose kinetic   EPS    =         0.028391
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351324 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3738: real time    0.5704
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6396.17 KBytes
  max/ min on nodes  :        800.86        798.83

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.8023: real time    6.1969


--------------------------------------- Iteration   2335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4770: real time    1.4774
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6526: real time    1.6934

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.9752395E-02  (-0.1159997E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0636099 magnetization 

  free energy =  -0.460555315873E+03  energy without entropy=  -0.460324619619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1160: real time    1.1163
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3027: real time    1.3259

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.4670717E-05  (-0.4633402E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0635924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5792
  0.5792

  free energy =  -0.460555320544E+03  energy without entropy=  -0.460324631693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9282: real time    0.9289
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0507: real time    1.0709

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1375611E-08  (-0.1017112E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0635924 magnetization 

  free energy =  -0.460555320546E+03  energy without entropy=  -0.460324627329E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0648
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.19388  -625.73687  -631.21553    -0.72027     1.80854    -1.65695
  Hartree     5.57938     5.40851     3.43191     0.22596     0.57013    -1.27169
  E(xc)    -439.58261  -439.77888  -439.60597    -0.02137    -0.03437    -0.00196
  Local      21.21919    19.36757    26.51619    -0.77528    -2.37341     2.88629
  n-local   377.47589   377.47589   377.47589     0.00000     0.00000     0.00000
  augment    17.16784    17.16784    17.16784     0.00000     0.00000     0.00000
  Kinetic   618.94812   626.28151   620.00461     0.88925     0.26406     0.14160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70243    12.27406     5.86343    -0.40170     0.23494     0.09728
  in kB       3.04656     3.85405     1.84112    -0.12613     0.07377     0.03055
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.11 kB
  Total+kin.     5.260       5.889       4.178       0.143       0.092      -0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55532055 eV

  energy  without entropy=     -460.32462733  energy(sigma->0) =     -460.43997394
 
 d Force =-0.9746142E-02[-0.292E-01, 0.973E-02]  d Energy =-0.9747733E-02 0.159E-05
 d Force =-0.1582531E-01[-0.570E-01, 0.253E-01]  d Ewald  =-0.1583618E-01 0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.555321  see above
  kinetic energy EKIN   =        10.528648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.12 K)
  nose potential ES     =       -11.344621
  nose kinetic   EPS    =         0.019372
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351922 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5664
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6394.73 KBytes
  max/ min on nodes  :        800.51        798.16

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    6.0119: real time    6.4022


--------------------------------------- Iteration   2336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1220
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5043: real time    1.5046
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6800: real time    1.7223

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.9887045E-02  (-0.1229449E-03)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0636933 magnetization 

  free energy =  -0.460545433499E+03  energy without entropy=  -0.460316275197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0833: real time    1.0838
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2734: real time    1.2999

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5730383E-05  (-0.5717941E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0636817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.460545439230E+03  energy without entropy=  -0.460316276509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9004: real time    0.9007
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0279: real time    1.0470

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.3126570E-07  (-0.1106157E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0636817 magnetization 

  free energy =  -0.460545439261E+03  energy without entropy=  -0.460316280088E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3334: real time    0.3357
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2279: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.23183  -625.58292  -631.31548    -0.70200     1.87159    -1.75300
  Hartree     5.57042     5.43225     3.42249     0.25119     0.59457    -1.30610
  E(xc)    -439.58904  -439.78329  -439.61535    -0.02323    -0.03767    -0.00254
  Local      21.24049    19.30190    26.52525    -0.88416    -2.51067     2.96856
  n-local   377.48909   377.48909   377.48909     0.00000     0.00000     0.00000
  augment    17.16859    17.16859    17.16859     0.00000     0.00000     0.00000
  Kinetic   619.01963   626.25186   620.00285     0.92304     0.32628     0.16667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75586    12.36598     5.76595    -0.43516     0.24410     0.07359
  in kB       3.06333     3.88291     1.81051    -0.13664     0.07665     0.02311
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.13 kB
  Total+kin.     5.284       5.949       4.169       0.144       0.112      -0.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54543926 eV

  energy  without entropy=     -460.31628009  energy(sigma->0) =     -460.43085967
 
 d Force =-0.9900128E-02[-0.295E-01, 0.969E-02]  d Energy =-0.9881284E-02-0.188E-04
 d Force =-0.1605118E-01[-0.574E-01, 0.253E-01]  d Ewald  =-0.1606101E-01 0.982E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.545439  see above
  kinetic energy EKIN   =        10.611569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.70 K)
  nose potential ES     =       -11.429878
  nose kinetic   EPS    =         0.011342
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352407 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5668
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6395.51 KBytes
  max/ min on nodes  :        801.45        797.97

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9658: real time    6.3734


--------------------------------------- Iteration   2337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4699: real time    1.4703
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6458: real time    1.6821

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1000016E-01  (-0.1223199E-03)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0637956 magnetization 

  free energy =  -0.460535439068E+03  energy without entropy=  -0.460307657714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1253
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0830: real time    1.0833
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2760: real time    1.3026

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5292119E-05  (-0.5268712E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0637887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293

  free energy =  -0.460535444360E+03  energy without entropy=  -0.460307667398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1068
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8783: real time    0.8786
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0023: real time    1.0138

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1877697E-07  (-0.1025004E-06)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0637887 magnetization 

  free energy =  -0.460535444379E+03  energy without entropy=  -0.460307664081E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0123: real time    0.0123
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.27926  -625.43438  -631.40046    -0.68457     1.92370    -1.83424
  Hartree     5.55908     5.45182     3.41970     0.27379     0.61506    -1.33673
  E(xc)    -439.59435  -439.78897  -439.62388    -0.02504    -0.04051    -0.00317
  Local      21.26279    19.25051    26.51532    -0.98572    -2.62681     3.03965
  n-local   377.51093   377.51093   377.51093     0.00000     0.00000     0.00000
  augment    17.16946    17.16946    17.16946     0.00000     0.00000     0.00000
  Kinetic   619.09980   626.21539   620.00329     0.95503     0.38352     0.19373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81696    12.46327     5.68287    -0.46652     0.25497     0.05923
  in kB       3.08252     3.91346     1.78442    -0.14649     0.08006     0.01860
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.16 kB
  Total+kin.     5.304       6.006       4.159       0.144       0.130      -0.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53544438 eV

  energy  without entropy=     -460.30766408  energy(sigma->0) =     -460.42155423
 
 d Force =-0.1001327E-01[-0.296E-01, 0.958E-02]  d Energy =-0.9994882E-02-0.184E-04
 d Force =-0.1611254E-01[-0.575E-01, 0.253E-01]  d Ewald  =-0.1612164E-01 0.909E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.535444  see above
  kinetic energy EKIN   =        10.669178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.49 K)
  nose potential ES     =       -11.491558
  nose kinetic   EPS    =         0.005083
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352741 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3734: real time    0.5710
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6394.45 KBytes
  max/ min on nodes  :        801.02        797.42

    ORTHCH:  cpu time    0.1010: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9281: real time    6.3179


--------------------------------------- Iteration   2338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1261
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4847: real time    1.4849
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6604: real time    1.7062

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1000094E-01  (-0.1149742E-03)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0639209 magnetization 

  free energy =  -0.460525443424E+03  energy without entropy=  -0.460298861763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0665: real time    1.0668
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2539: real time    1.2743

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4330727E-05  (-0.4310773E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0639077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087

  free energy =  -0.460525447754E+03  energy without entropy=  -0.460298863064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9054: real time    0.9059
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0360: real time    1.0463

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.6348728E-08  (-0.8914455E-07)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0639077 magnetization 

  free energy =  -0.460525447748E+03  energy without entropy=  -0.460298865556E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0677
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.33551  -625.29270  -631.47005    -0.66768     1.96446    -1.90016
  Hartree     5.54416     5.46770     3.42409     0.29351     0.63129    -1.36324
  E(xc)    -439.59852  -439.79599  -439.63025    -0.02677    -0.04293    -0.00387
  Local      21.28727    19.21344    26.48591    -1.07880    -2.72065     3.09872
  n-local   377.53225   377.53225   377.53225     0.00000     0.00000     0.00000
  augment    17.17039    17.17039    17.17039     0.00000     0.00000     0.00000
  Kinetic   619.18779   626.17168   620.00637     0.98474     0.43571     0.22229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.87634    12.55529     5.60724    -0.49501     0.26789     0.05375
  in kB       3.10117     3.94235     1.76067    -0.15543     0.08412     0.01688
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.17 kB
  Total+kin.     5.318       6.056       4.147       0.144       0.147      -0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52544775 eV

  energy  without entropy=     -460.29886556  energy(sigma->0) =     -460.41215665
 
 d Force =-0.9990337E-02[-0.296E-01, 0.962E-02]  d Energy =-0.9996631E-02 0.629E-05
 d Force =-0.1583740E-01[-0.572E-01, 0.255E-01]  d Ewald  =-0.1584494E-01 0.754E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.525448  see above
  kinetic energy EKIN   =        10.699606
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.43 K)
  nose potential ES     =       -11.528241
  nose kinetic   EPS    =         0.001191
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352891 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3771: real time    0.5670
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.00 KBytes
  max/ min on nodes  :        801.41        798.12

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9419: real time    6.3345


--------------------------------------- Iteration   2339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.4707: real time    1.4709
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.6460: real time    1.6875

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.9841764E-02  (-0.1094624E-03)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0640356 magnetization 

  free energy =  -0.460515605991E+03  energy without entropy=  -0.460290016148E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0716: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2749

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5091347E-05  (-0.5085596E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0640275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.460515611082E+03  energy without entropy=  -0.460290026996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1128
    SETDIJ:  cpu time    0.0264: real time    0.0272
     EDDAV:  cpu time    0.8669: real time    0.8673
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9928: real time    1.0104

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3315290E-07  (-0.1000558E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0640275 magnetization 

  free energy =  -0.460515611115E+03  energy without entropy=  -0.460290023479E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.39989  -625.15929  -631.52401    -0.65101     1.99366    -1.95044
  Hartree     5.52691     5.47903     3.43478     0.31031     0.64313    -1.38539
  E(xc)    -439.60209  -439.80368  -439.63416    -0.02841    -0.04500    -0.00465
  Local      21.31249    19.19184    26.43852    -1.16262    -2.79135     3.14515
  n-local   377.56072   377.56072   377.56072     0.00000     0.00000     0.00000
  augment    17.17133    17.17133    17.17133     0.00000     0.00000     0.00000
  Kinetic   619.28351   626.12047   620.01183     1.01197     0.48239     0.25183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94150    12.64893     5.54753    -0.51977     0.28282     0.05650
  in kB       3.12162     3.97176     1.74192    -0.16321     0.08881     0.01774
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.19 kB
  Total+kin.     5.328       6.100       4.135       0.144       0.162      -0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51561112 eV

  energy  without entropy=     -460.29002348  energy(sigma->0) =     -460.40281730
 
 d Force =-0.9867766E-02[-0.295E-01, 0.976E-02]  d Energy =-0.9836633E-02-0.311E-04
 d Force =-0.1505265E-01[-0.563E-01, 0.261E-01]  d Ewald  =-0.1505897E-01 0.632E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.515611  see above
  kinetic energy EKIN   =        10.701867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.50 K)
  nose potential ES     =       -11.539178
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352914 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.5909
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6395.23 KBytes
  max/ min on nodes  :        801.56        797.93

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.8758: real time    6.2819


--------------------------------------- Iteration   2340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5164: real time    1.5169
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6916: real time    1.7311

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.9661384E-02  (-0.1084106E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0641574 magnetization 

  free energy =  -0.460505949698E+03  energy without entropy=  -0.460281138543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1176
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0838: real time    1.0842
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2747: real time    1.2975

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5868719E-05  (-0.5844645E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0641603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6114
  0.6114

  free energy =  -0.460505955566E+03  energy without entropy=  -0.460281140535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9190: real time    0.9193
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0437: real time    1.0655

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2191564E-07  (-0.1104723E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0641603 magnetization 

  free energy =  -0.460505955588E+03  energy without entropy=  -0.460281143204E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.47172  -625.03549  -631.56236    -0.63426     2.01131    -1.98504
  Hartree     5.50640     5.48618     3.45196     0.32408     0.65053    -1.40288
  E(xc)    -439.60593  -439.81080  -439.63630    -0.02994    -0.04672    -0.00556
  Local      21.33959    19.18544    26.37376    -1.23642    -2.83868     3.17832
  n-local   377.59180   377.59180   377.59180     0.00000     0.00000     0.00000
  augment    17.17239    17.17239    17.17239     0.00000     0.00000     0.00000
  Kinetic   619.38622   626.06188   620.01974     1.03636     0.52357     0.28204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00726    12.73989     5.49949    -0.54019     0.30001     0.06688
  in kB       3.14227     4.00032     1.72684    -0.16962     0.09420     0.02100
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.20 kB
  Total+kin.     5.331       6.137       4.121       0.143       0.175      -0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50595559 eV

  energy  without entropy=     -460.28114320  energy(sigma->0) =     -460.39354940
 
 d Force =-0.9661897E-02[-0.293E-01, 0.998E-02]  d Energy =-0.9655527E-02-0.637E-05
 d Force =-0.1360542E-01[-0.546E-01, 0.274E-01]  d Ewald  =-0.1361043E-01 0.501E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2809


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.505956  see above
  kinetic energy EKIN   =        10.675937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.70 K)
  nose potential ES     =       -11.524312
  nose kinetic   EPS    =         0.001583
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352747 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3747: real time    0.5826
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        801.25        798.12

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9914: real time    6.4666


--------------------------------------- Iteration   2341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1220
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5032: real time    1.5035
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6788: real time    1.7249

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.9270926E-02  (-0.1047731E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0643028 magnetization 

  free energy =  -0.460496684641E+03  energy without entropy=  -0.460272414614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0591: real time    1.0595
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2451: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6347597E-05  (-0.6332110E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0643075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6130
  0.6130

  free energy =  -0.460496690988E+03  energy without entropy=  -0.460272426448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9326: real time    0.9332
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0618: real time    1.0766

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.2430352E-07  (-0.1222067E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0643075 magnetization 

  free energy =  -0.460496691013E+03  energy without entropy=  -0.460272422394E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.55034  -624.92251  -631.58538    -0.61713     2.01758    -2.00414
  Hartree     5.48374     5.48841     3.47452     0.33485     0.65355    -1.41569
  E(xc)    -439.61091  -439.81593  -439.63789    -0.03133    -0.04803    -0.00657
  Local      21.36750    19.19506    26.29400    -1.29981    -2.86265     3.19803
  n-local   377.63039   377.63039   377.63039     0.00000     0.00000     0.00000
  augment    17.17357    17.17357    17.17357     0.00000     0.00000     0.00000
  Kinetic   619.49593   625.99582   620.02946     1.05784     0.55895     0.31245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07838    12.83330     5.46717    -0.55558     0.31941     0.08408
  in kB       3.16461     4.02965     1.71669    -0.17445     0.10030     0.02640
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.20 kB
  Total+kin.     5.331       6.168       4.107       0.142       0.187      -0.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49669101 eV

  energy  without entropy=     -460.27242239  energy(sigma->0) =     -460.38455670
 
 d Force =-0.9286547E-02[-0.288E-01, 0.103E-01]  d Energy =-0.9264576E-02-0.220E-04
 d Force =-0.1133619E-01[-0.520E-01, 0.293E-01]  d Ewald  =-0.1133928E-01 0.309E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.496691  see above
  kinetic energy EKIN   =        10.622864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.05 K)
  nose potential ES     =       -11.484283
  nose kinetic   EPS    =         0.005672
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352438 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3746: real time    0.5781
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        801.52        798.48

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9663: real time    6.3802


--------------------------------------- Iteration   2342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1174
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.4997: real time    1.5001
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6751: real time    1.7138

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.8601050E-02  (-0.1040559E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0644608 magnetization 

  free energy =  -0.460488089938E+03  energy without entropy=  -0.460264127215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0803: real time    1.0806
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    1.2707: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6370600E-05  (-0.6372523E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0644646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.5829

  free energy =  -0.460488096309E+03  energy without entropy=  -0.460264133283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1115
    SETDIJ:  cpu time    0.0466: real time    0.0469
     EDDAV:  cpu time    0.9815: real time    0.9819
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1289: real time    1.1433

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4681442E-07  (-0.1239774E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0644646 magnetization 

  free energy =  -0.460488096356E+03  energy without entropy=  -0.460264134158E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2153: real time    0.2153
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.63514  -624.82142  -631.59355    -0.59936     2.01287    -2.00816
  Hartree     5.45793     5.48616     3.50254     0.34273     0.65221    -1.42373
  E(xc)    -439.61745  -439.81807  -439.64014    -0.03256    -0.04889    -0.00764
  Local      21.39751    19.22028    26.20031    -1.35261    -2.86366     3.20411
  n-local   377.66101   377.66101   377.66101     0.00000     0.00000     0.00000
  augment    17.17483    17.17483    17.17483     0.00000     0.00000     0.00000
  Kinetic   619.61191   625.92204   620.04064     1.07622     0.58877     0.34293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.13910    12.91334     5.43414    -0.56557     0.34129     0.10751
  in kB       3.18367     4.05478     1.70632    -0.17759     0.10717     0.03376
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.20 kB
  Total+kin.     5.322       6.189       4.087       0.141       0.197      -0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48809636 eV

  energy  without entropy=     -460.26413416  energy(sigma->0) =     -460.37611526
 
 d Force =-0.8607754E-02[-0.280E-01, 0.108E-01]  d Energy =-0.8594657E-02-0.131E-04
 d Force =-0.8123170E-02[-0.484E-01, 0.322E-01]  d Ewald  =-0.8125081E-02 0.191E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2251


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.488096  see above
  kinetic energy EKIN   =        10.544751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.62 K)
  nose potential ES     =       -11.420399
  nose kinetic   EPS    =         0.011771
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351975 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5824
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        801.91        798.48

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0759: real time    6.4719


--------------------------------------- Iteration   2343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5822: real time    1.5825
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7578: real time    1.7994

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7590714E-02  (-0.1130297E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0646164 magnetization 

  free energy =  -0.460480505595E+03  energy without entropy=  -0.460256607246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0604: real time    1.0608
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9841315E-05  (-0.9841648E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0646235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538

  free energy =  -0.460480515436E+03  energy without entropy=  -0.460256620194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9395: real time    0.9397
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0629: real time    1.0818

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6853952E-07  (-0.1607530E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0646235 magnetization 

  free energy =  -0.460480515505E+03  energy without entropy=  -0.460256617097E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.72555  -624.73312  -631.58757    -0.58072     1.99770    -1.99773
  Hartree     5.43003     5.47856     3.53502     0.34761     0.64647    -1.42708
  E(xc)    -439.62540  -439.81695  -439.64378    -0.03363    -0.04929    -0.00872
  Local      21.42866    19.26228    26.09499    -1.39455    -2.84226     3.19670
  n-local   377.69716   377.69716   377.69716     0.00000     0.00000     0.00000
  augment    17.17612    17.17612    17.17612     0.00000     0.00000     0.00000
  Kinetic   619.73428   625.83972   620.05279     1.09149     0.61281     0.37312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.20380    12.99227     5.41323    -0.56980     0.36543     0.13629
  in kB       3.20399     4.07957     1.69975    -0.17892     0.11474     0.04280
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.19 kB
  Total+kin.     5.309       6.204       4.068       0.140       0.206       0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48051550 eV

  energy  without entropy=     -460.25661710  energy(sigma->0) =     -460.36856630
 
 d Force =-0.7586034E-02[-0.268E-01, 0.117E-01]  d Energy =-0.7580851E-02-0.518E-05
 d Force =-0.3876180E-02[-0.437E-01, 0.360E-01]  d Ewald  =-0.3876855E-02 0.675E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.480516  see above
  kinetic energy EKIN   =        10.444552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.51 K)
  nose potential ES     =       -11.334588
  nose kinetic   EPS    =         0.019176
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351375 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5739
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        802.50        798.28

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0703: real time    6.4537


--------------------------------------- Iteration   2344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1192
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    1.5967: real time    1.5969
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7732: real time    1.8114

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.6147151E-02  (-0.1172517E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0647594 magnetization 

  free energy =  -0.460474368285E+03  energy without entropy=  -0.460250300007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0371: real time    1.0372
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2304: real time    1.2490

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1205137E-04  (-0.1206995E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0647692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929

  free energy =  -0.460474380336E+03  energy without entropy=  -0.460250307570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1193
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2012: real time    1.2208

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1072945E-06  (-0.2009938E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0647692 magnetization 

  free energy =  -0.460474380444E+03  energy without entropy=  -0.460250310911E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -623.82108  -624.65833  -631.56832    -0.56104     1.97276    -1.97365
  Hartree     5.39893     5.46619     3.57178     0.34968     0.63663    -1.42563
  E(xc)    -439.63427  -439.81314  -439.64899    -0.03455    -0.04925    -0.00980
  Local      21.46241    19.32062    25.97940    -1.42585    -2.79965     3.17587
  n-local   377.73483   377.73483   377.73483     0.00000     0.00000     0.00000
  augment    17.17732    17.17732    17.17732     0.00000     0.00000     0.00000
  Kinetic   619.86225   625.74798   620.06573     1.10342     0.63137     0.40301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26889    13.06398     5.40026    -0.56833     0.39186     0.16981
  in kB       3.22443     4.10208     1.69568    -0.17846     0.12304     0.05332
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.18 kB
  Total+kin.     5.292       6.212       4.046       0.140       0.212       0.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47438044 eV

  energy  without entropy=     -460.25031091  energy(sigma->0) =     -460.36234568
 
 d Force =-0.6161796E-02[-0.252E-01, 0.129E-01]  d Energy =-0.6135061E-02-0.267E-04
 d Force = 0.1475875E-02[-0.379E-01, 0.408E-01]  d Ewald  = 0.1476710E-02-0.835E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.474380  see above
  kinetic energy EKIN   =        10.325932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.82 K)
  nose potential ES     =       -11.229318
  nose kinetic   EPS    =         0.027076
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350691 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3810: real time    0.5774
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        802.70        798.16

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.1958: real time    6.5743


--------------------------------------- Iteration   2345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.4827: real time    1.4829
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6574: real time    1.6946

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.4379898E-02  (-0.1090758E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0648898 magnetization 

  free energy =  -0.460470000438E+03  energy without entropy=  -0.460245527053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0606: real time    1.0610
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2427: real time    1.2735

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5156231E-05  (-0.5118190E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0649030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369

  free energy =  -0.460470005595E+03  energy without entropy=  -0.460245534354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8938: real time    0.8940
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0172: real time    1.0373

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.7884864E-08  (-0.1077566E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0649030 magnetization 

  free energy =  -0.460470005603E+03  energy without entropy=  -0.460245531519E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3359: real time    0.3403
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -623.92130  -624.59759  -631.53679    -0.54016     1.93886    -1.93687
  Hartree     5.36579     5.44797     3.61172     0.34928     0.62282    -1.41964
  E(xc)    -439.64357  -439.80774  -439.65539    -0.03534    -0.04879    -0.01088
  Local      21.49778    19.39685    25.85586    -1.44707    -2.73697     3.14218
  n-local   377.77164   377.77164   377.77164     0.00000     0.00000     0.00000
  augment    17.17842    17.17842    17.17842     0.00000     0.00000     0.00000
  Kinetic   619.99614   625.64558   620.07907     1.11205     0.64428     0.43243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33339    13.12364     5.39304    -0.56123     0.42020     0.20723
  in kB       3.24468     4.12082     1.69341    -0.17623     0.13194     0.06507
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.17 kB
  Total+kin.     5.272       6.211       4.024       0.139       0.218       0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47000560 eV

  energy  without entropy=     -460.24553152  energy(sigma->0) =     -460.35776856
 
 d Force =-0.4396251E-02[-0.233E-01, 0.145E-01]  d Energy =-0.4374841E-02-0.214E-04
 d Force = 0.7959885E-02[-0.308E-01, 0.468E-01]  d Ewald  = 0.7961311E-02-0.143E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.470006  see above
  kinetic energy EKIN   =        10.192966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.69 K)
  nose potential ES     =       -11.107517
  nose kinetic   EPS    =         0.034639
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349918 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5675
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        802.19        798.32

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    5.9046: real time    6.3480


--------------------------------------- Iteration   2346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5815: real time    1.5817
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7564: real time    1.7986

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2291392E-02  (-0.1134237E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0650061 magnetization 

  free energy =  -0.460467714202E+03  energy without entropy=  -0.460242617940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2446: real time    1.2655

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9742388E-05  (-0.9745157E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0650244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837

  free energy =  -0.460467723945E+03  energy without entropy=  -0.460242623664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0093: real time    1.0096
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.1224: real time    1.1497

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8065217E-07  (-0.1662017E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0650244 magnetization 

  free energy =  -0.460467724025E+03  energy without entropy=  -0.460242626716E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2955: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.02587  -624.55126  -631.49413    -0.51796     1.89690    -1.88846
  Hartree     5.32957     5.42489     3.65461     0.34653     0.60557    -1.40918
  E(xc)    -439.65300  -439.80202  -439.66222    -0.03596    -0.04795    -0.01195
  Local      21.53634    19.49003    25.72580    -1.45867    -2.65612     3.09607
  n-local   377.80374   377.80374   377.80374     0.00000     0.00000     0.00000
  augment    17.17942    17.17942    17.17942     0.00000     0.00000     0.00000
  Kinetic   620.13527   625.53204   620.09271     1.11735     0.65187     0.46142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39397    13.16534     5.38841    -0.54871     0.45028     0.24791
  in kB       3.26370     4.13391     1.69196    -0.17229     0.14139     0.07784
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.15 kB
  Total+kin.     5.248       6.201       4.001       0.139       0.222       0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46772403 eV

  energy  without entropy=     -460.24262672  energy(sigma->0) =     -460.35517537
 
 d Force =-0.2300250E-02[-0.210E-01, 0.164E-01]  d Energy =-0.2281577E-02-0.187E-04
 d Force = 0.1557626E-01[-0.227E-01, 0.538E-01]  d Ewald  = 0.1557882E-01-0.256E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2352


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.467724  see above
  kinetic energy EKIN   =        10.049998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.25 K)
  nose potential ES     =       -10.972463
  nose kinetic   EPS    =         0.041106
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349082 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5607
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        802.50        798.20

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.1109: real time    6.5279


--------------------------------------- Iteration   2347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4877: real time    1.4882
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0579: real time    0.0582
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6619: real time    1.6982

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2191643E-03  (-0.1095454E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0651162 magnetization 

  free energy =  -0.460467943109E+03  energy without entropy=  -0.460242010948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0591: real time    1.0592
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2370: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5298923E-05  (-0.5291582E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0651293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600

  free energy =  -0.460467948408E+03  energy without entropy=  -0.460242020547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8968: real time    0.8970
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0204: real time    1.0403

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.5707989E-08  (-0.8834445E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0651293 magnetization 

  free energy =  -0.460467948402E+03  energy without entropy=  -0.460242017313E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.13449  -624.51951  -631.44155    -0.49438     1.84787    -1.82956
  Hartree     5.29118     5.39602     3.69925     0.34180     0.58510    -1.39448
  E(xc)    -439.66241  -439.79686  -439.66851    -0.03638    -0.04680    -0.01299
  Local      21.57761    19.60125    25.59153    -1.46148    -2.55864     3.03831
  n-local   377.82839   377.82839   377.82839     0.00000     0.00000     0.00000
  augment    17.18025    17.18025    17.18025     0.00000     0.00000     0.00000
  Kinetic   620.27938   625.40629   620.10647     1.11944     0.65398     0.48981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.44841    13.18433     5.38435    -0.53100     0.48150     0.29108
  in kB       3.28080     4.13987     1.69068    -0.16673     0.15119     0.09140
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.13 kB
  Total+kin.     5.221       6.181       3.977       0.139       0.225       0.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46794840 eV

  energy  without entropy=     -460.24201731  energy(sigma->0) =     -460.35498286
 
 d Force = 0.1900138E-03[-0.183E-01, 0.187E-01]  d Energy = 0.2243769E-03-0.344E-04
 d Force = 0.2428480E-01[-0.134E-01, 0.620E-01]  d Ewald  = 0.2428805E-01-0.324E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2731


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.467948  see above
  kinetic energy EKIN   =         9.901534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.64 K)
  nose potential ES     =       -10.827683
  nose kinetic   EPS    =         0.045868
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348230 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5726
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        802.62        798.32

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9120: real time    6.3898


--------------------------------------- Iteration   2348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0345
     EDDAV:  cpu time    1.5060: real time    1.5081
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6816: real time    1.7323

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3061797E-02  (-0.1033783E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0652020 magnetization 

  free energy =  -0.460471010205E+03  energy without entropy=  -0.460244049953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1089: real time    0.1458
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2719: real time    1.3110

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4789357E-05  (-0.4772138E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0652149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

  free energy =  -0.460471014994E+03  energy without entropy=  -0.460244051352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1157
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8492: real time    0.8494
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9624: real time    0.9944

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4779849E-08  (-0.9050747E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0652149 magnetization 

  free energy =  -0.460471014999E+03  energy without entropy=  -0.460244053636E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.24695  -624.50232  -631.38028    -0.46936     1.79278    -1.76136
  Hartree     5.24991     5.36208     3.74556     0.33522     0.56170    -1.37579
  E(xc)    -439.67161  -439.79253  -439.67333    -0.03661    -0.04540    -0.01406
  Local      21.62299    19.72956    25.45418    -1.45610    -2.44644     2.96963
  n-local   377.85610   377.85610   377.85610     0.00000     0.00000     0.00000
  augment    17.18092    17.18092    17.18092     0.00000     0.00000     0.00000
  Kinetic   620.42746   625.26780   620.12067     1.11829     0.65087     0.51777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.50732    13.19012     5.39233    -0.50856     0.51350     0.33620
  in kB       3.29929     4.14169     1.69319    -0.15969     0.16124     0.10557
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      5.10 kB
  Total+kin.     5.196       6.155       3.957       0.140       0.227       0.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47101500 eV

  energy  without entropy=     -460.24405364  energy(sigma->0) =     -460.35753432
 
 d Force = 0.3070303E-02[-0.151E-01, 0.213E-01]  d Energy = 0.3066597E-02 0.371E-05
 d Force = 0.3399721E-01[-0.313E-02, 0.711E-01]  d Ewald  = 0.3400115E-01-0.394E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2504


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.471015  see above
  kinetic energy EKIN   =         9.752009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.99 K)
  nose potential ES     =       -10.676839
  nose kinetic   EPS    =         0.048514
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347331 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6022
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        802.34        798.01

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9097: real time    6.4053


--------------------------------------- Iteration   2349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5175: real time    1.5179
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6923: real time    1.7339

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6346547E-02  (-0.1031757E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652588 magnetization 

  free energy =  -0.460477361541E+03  energy without entropy=  -0.460249184976E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0497: real time    1.0498
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2611

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6023692E-05  (-0.6007412E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440

  free energy =  -0.460477367565E+03  energy without entropy=  -0.460249195252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8859: real time    0.8862
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0027: real time    1.0286

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2586012E-07  (-0.1108145E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652690 magnetization 

  free energy =  -0.460477367591E+03  energy without entropy=  -0.460249191638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.36306  -624.49949  -631.31161    -0.44286     1.73267    -1.68504
  Hartree     5.20634     5.32243     3.79246     0.32721     0.53574    -1.35349
  E(xc)    -439.68021  -439.78874  -439.67603    -0.03666    -0.04379    -0.01517
  Local      21.67251    19.87538    25.31591    -1.44354    -2.32142     2.89114
  n-local   377.87996   377.87996   377.87996     0.00000     0.00000     0.00000
  augment    17.18132    17.18132    17.18132     0.00000     0.00000     0.00000
  Kinetic   620.57897   625.11590   620.13491     1.11396     0.64238     0.54518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.56433    13.17526     5.40541    -0.48189     0.54558     0.38262
  in kB       3.31720     4.13703     1.69730    -0.15131     0.17131     0.12014
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      5.08 kB
  Total+kin.     5.170       6.122       3.940       0.142       0.228       0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47736759 eV

  energy  without entropy=     -460.24919164  energy(sigma->0) =     -460.36327961
 
 d Force = 0.6341774E-02[-0.116E-01, 0.243E-01]  d Energy = 0.6352592E-02-0.108E-04
 d Force = 0.4459931E-01[ 0.799E-02, 0.812E-01]  d Ewald  = 0.4460386E-01-0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1447: real time    0.2488


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.477368  see above
  kinetic energy EKIN   =         9.605658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.44 K)
  nose potential ES     =       -10.523621
  nose kinetic   EPS    =         0.048869
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346462 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.6018
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        802.93        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9225: real time    6.3919


--------------------------------------- Iteration   2350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5586: real time    1.5590
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7333: real time    1.7710

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.9897796E-02  (-0.1007002E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652806 magnetization 

  free energy =  -0.460487265361E+03  energy without entropy=  -0.460257709966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0505: real time    1.0507
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2261: real time    1.2586

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5651456E-05  (-0.5659547E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7427
  0.7427

  free energy =  -0.460487271013E+03  energy without entropy=  -0.460257713324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8867: real time    0.8869
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9988: real time    1.0319

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3449350E-07  (-0.8982795E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652928 magnetization 

  free energy =  -0.460487271047E+03  energy without entropy=  -0.460257714691E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.48265  -624.51067  -631.23677    -0.41488     1.66860    -1.60180
  Hartree     5.16000     5.27774     3.83979     0.31796     0.50764    -1.32771
  E(xc)    -439.68762  -439.78490  -439.67636    -0.03658    -0.04193    -0.01640
  Local      21.72726    20.03750    25.17783    -1.42469    -2.18570     2.80365
  n-local   377.89858   377.89858   377.89858     0.00000     0.00000     0.00000
  augment    17.18147    17.18147    17.18147     0.00000     0.00000     0.00000
  Kinetic   620.73300   624.95050   620.14935     1.10651     0.62882     0.57207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.61856    13.13872     5.42241    -0.45167     0.57742     0.42980
  in kB       3.33422     4.12555     1.70263    -0.14183     0.18131     0.13496
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.05 kB
  Total+kin.     5.145       6.083       3.925       0.144       0.228       0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48727105 eV

  energy  without entropy=     -460.25771469  energy(sigma->0) =     -460.37249287
 
 d Force = 0.9871618E-02[-0.794E-02, 0.277E-01]  d Energy = 0.9903457E-02-0.318E-04
 d Force = 0.5594407E-01[ 0.198E-01, 0.921E-01]  d Ewald  = 0.5594926E-01-0.520E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.487271  see above
  kinetic energy EKIN   =         9.466273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.11 K)
  nose potential ES     =       -10.371640
  nose kinetic   EPS    =         0.046985
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345653 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5710
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.69 KBytes
  max/ min on nodes  :        803.67        798.32

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    5.9471: real time    6.3544


--------------------------------------- Iteration   2351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5431: real time    1.5435
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7175: real time    1.7528

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1356208E-01  (-0.9657279E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652826 magnetization 

  free energy =  -0.460500833088E+03  energy without entropy=  -0.460269743787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1084
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2423: real time    1.2635

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5460229E-05  (-0.5416019E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5769
  0.5769

  free energy =  -0.460500838548E+03  energy without entropy=  -0.460269754582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1064
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8463: real time    0.8467
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9688: real time    0.9819

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.9963514E-08  (-0.1064025E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0652992 magnetization 

  free energy =  -0.460500838558E+03  energy without entropy=  -0.460269751027E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0862: real time    0.0862
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.60561  -624.53538  -631.15698    -0.38540     1.60159    -1.51276
  Hartree     5.11146     5.22748     3.88662     0.30789     0.47783    -1.29886
  E(xc)    -439.69315  -439.78035  -439.67446    -0.03636    -0.03977    -0.01778
  Local      21.78720    20.21589    25.04196    -1.40065    -2.04135     2.70831
  n-local   377.91689   377.91689   377.91689     0.00000     0.00000     0.00000
  augment    17.18152    17.18152    17.18152     0.00000     0.00000     0.00000
  Kinetic   620.88912   624.77157   620.16400     1.09604     0.61005     0.59831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.67593    13.08611     5.44805    -0.41848     0.60836     0.47721
  in kB       3.35224     4.10903     1.71069    -0.13140     0.19102     0.14984
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.03 kB
  Total+kin.     5.123       6.039       3.916       0.147       0.228       0.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50083856 eV

  energy  without entropy=     -460.26975103  energy(sigma->0) =     -460.38529479
 
 d Force = 0.1358948E-01[-0.403E-02, 0.312E-01]  d Energy = 0.1356751E-01 0.220E-04
 d Force = 0.6786589E-01[ 0.321E-01, 0.104E+00]  d Ewald  = 0.6787181E-01-0.592E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.500839  see above
  kinetic energy EKIN   =         9.337204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.10 K)
  nose potential ES     =       -10.224336
  nose kinetic   EPS    =         0.043124
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344846 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5496
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6405.39 KBytes
  max/ min on nodes  :        803.20        798.59

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9977: real time    6.3364


--------------------------------------- Iteration   2352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5756: real time    1.5766
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7516: real time    1.7867

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1748172E-01  (-0.9505171E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652747 magnetization 

  free energy =  -0.460518320272E+03  energy without entropy=  -0.460285571180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7995738E-05  (-0.8019163E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956

  free energy =  -0.460518328268E+03  energy without entropy=  -0.460285577080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9251: real time    0.9253
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0508: real time    1.0697

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.8001234E-07  (-0.1378010E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0652825 magnetization 

  free energy =  -0.460518328348E+03  energy without entropy=  -0.460285578681E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.73177  -624.57301  -631.07338    -0.35445     1.53265    -1.41901
  Hartree     5.06024     5.17262     3.93270     0.29721     0.44671    -1.26711
  E(xc)    -439.69629  -439.77466  -439.67080    -0.03603    -0.03727    -0.01926
  Local      21.85341    20.40876    24.90937    -1.37240    -1.89054     2.60604
  n-local   377.92443   377.92443   377.92443     0.00000     0.00000     0.00000
  augment    17.18138    17.18138    17.18138     0.00000     0.00000     0.00000
  Kinetic   621.04602   624.57939   620.17903     1.08265     0.58638     0.62400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.72592    13.00743     5.47124    -0.38302     0.63792     0.52466
  in kB       3.36793     4.08433     1.71797    -0.12027     0.20031     0.16474
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.00 kB
  Total+kin.     5.101       5.988       3.909       0.150       0.227       0.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51832835 eV

  energy  without entropy=     -460.28557868  energy(sigma->0) =     -460.40195351
 
 d Force = 0.1747300E-01[ 0.596E-05, 0.349E-01]  d Energy = 0.1748979E-01-0.168E-04
 d Force = 0.8018273E-01[ 0.448E-01, 0.116E+00]  d Ewald  = 0.8018905E-01-0.632E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.518328  see above
  kinetic energy EKIN   =         9.221355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.50 K)
  nose potential ES     =       -10.084892
  nose kinetic   EPS    =         0.037710
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344156 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5603
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6405.51 KBytes
  max/ min on nodes  :        803.32        797.85

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.0415: real time    6.4012


--------------------------------------- Iteration   2353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5912: real time    1.5914
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7668: real time    1.8059

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2150611E-01  (-0.9165440E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0652303 magnetization 

  free energy =  -0.460539834378E+03  energy without entropy=  -0.460305308538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7833870E-05  (-0.7797131E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0652382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5880
  0.5880

  free energy =  -0.460539842212E+03  energy without entropy=  -0.460305320689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1117
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9632: real time    0.9634
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0890: real time    1.1042

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3828745E-07  (-0.1417144E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0652382 magnetization 

  free energy =  -0.460539842250E+03  energy without entropy=  -0.460305317783E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86095  -624.62282  -630.98707    -0.32207     1.46273    -1.32152
  Hartree     5.00685     5.11263     3.97752     0.28631     0.41466    -1.23296
  E(xc)    -439.69678  -439.76755  -439.66591    -0.03562    -0.03443    -0.02078
  Local      21.92580    20.61591    24.78127    -1.34105    -1.73526     2.49812
  n-local   377.92554   377.92554   377.92554     0.00000     0.00000     0.00000
  augment    17.18103    17.18103    17.18103     0.00000     0.00000     0.00000
  Kinetic   621.20311   624.37397   620.19474     1.06650     0.55768     0.64903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.77311    12.90721     5.49562    -0.34592     0.66538     0.57188
  in kB       3.38275     4.05286     1.72562    -0.10862     0.20893     0.17957
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.97 kB
  Total+kin.     5.081       5.934       3.906       0.154       0.225       0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53984225 eV

  energy  without entropy=     -460.30531778  energy(sigma->0) =     -460.42258002
 
 d Force = 0.2147542E-01[ 0.418E-02, 0.388E-01]  d Energy = 0.2151390E-01-0.385E-04
 d Force = 0.9267996E-01[ 0.576E-01, 0.128E+00]  d Ewald  = 0.9268689E-01-0.694E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.539842  see above
  kinetic energy EKIN   =         9.121155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.39 K)
  nose potential ES     =        -9.956170
  nose kinetic   EPS    =         0.031280
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343577 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5589
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6406.95 KBytes
  max/ min on nodes  :        803.71        798.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    6.0842: real time    6.4608


--------------------------------------- Iteration   2354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.5767: real time    1.5772
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7518: real time    1.7902

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2557302E-01  (-0.8604114E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0651581 magnetization 

  free energy =  -0.460565415230E+03  energy without entropy=  -0.460329026185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1211
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0729: real time    1.0731
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2675: real time    1.2890

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7653607E-05  (-0.7644768E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0651639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883

  free energy =  -0.460565422884E+03  energy without entropy=  -0.460329030971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1162
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9240: real time    0.9242
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0506: real time    1.0697

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7826930E-07  (-0.1345662E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0651639 magnetization 

  free energy =  -0.460565422962E+03  energy without entropy=  -0.460329033277E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.99295  -624.68400  -630.89906    -0.28827     1.39275    -1.22122
  Hartree     4.95107     5.04838     4.02081     0.27540     0.38204    -1.19666
  E(xc)    -439.69465  -439.75904  -439.66024    -0.03515    -0.03134    -0.02226
  Local      22.00516    20.83545    24.65840    -1.30754    -1.57758     2.38548
  n-local   377.92348   377.92348   377.92348     0.00000     0.00000     0.00000
  augment    17.18044    17.18044    17.18044     0.00000     0.00000     0.00000
  Kinetic   621.35908   624.15590   620.21154     1.04773     0.52430     0.67346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.82014    12.78912     5.52388    -0.30784     0.69018     0.61880
  in kB       3.39752     4.01578     1.73450    -0.09666     0.21672     0.19430
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.95 kB
  Total+kin.     5.065       5.876       3.909       0.159       0.223       0.226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56542296 eV

  energy  without entropy=     -460.32903328  energy(sigma->0) =     -460.44722812
 
 d Force = 0.2557265E-01[ 0.841E-02, 0.427E-01]  d Energy = 0.2558071E-01-0.806E-05
 d Force = 0.1051551E+00[ 0.702E-01, 0.140E+00]  d Ewald  = 0.1051628E+00-0.765E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.565423  see above
  kinetic energy EKIN   =         9.038570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.82 K)
  nose potential ES     =        -9.840642
  nose kinetic   EPS    =         0.024420
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343074 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3734: real time    0.5795
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        803.32        798.48

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0531: real time    6.4469


--------------------------------------- Iteration   2355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5471: real time    1.5473
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7222: real time    1.7566

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2959960E-01  (-0.7972674E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0650566 magnetization 

  free energy =  -0.460595022481E+03  energy without entropy=  -0.460356697582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0568: real time    1.0570
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0592: real time    0.0614
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2305: real time    1.2660

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7183076E-05  (-0.7149911E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0650578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606

  free energy =  -0.460595029664E+03  energy without entropy=  -0.460356707787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1048
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8896: real time    0.8898
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0124: real time    1.0239

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5173570E-07  (-0.1303979E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0650578 magnetization 

  free energy =  -0.460595029716E+03  energy without entropy=  -0.460356705917E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.12749  -624.75562  -630.81027    -0.25312     1.32357    -1.11890
  Hartree     4.89339     4.97972     4.06231     0.26477     0.34940    -1.15856
  E(xc)    -439.69030  -439.74932  -439.65402    -0.03461    -0.02809    -0.02366
  Local      22.09143    21.06655    24.54141    -1.27277    -1.41953     2.26926
  n-local   377.90320   377.90320   377.90320     0.00000     0.00000     0.00000
  augment    17.17961    17.17961    17.17961     0.00000     0.00000     0.00000
  Kinetic   621.51318   623.92588   620.22984     1.02639     0.48622     0.69699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.85153    12.63851     5.54059    -0.26934     0.71156     0.66514
  in kB       3.40738     3.96849     1.73974    -0.08457     0.22343     0.20885
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.92 kB
  Total+kin.     5.047       5.811       3.913       0.164       0.220       0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59502972 eV

  energy  without entropy=     -460.35670592  energy(sigma->0) =     -460.47586782
 
 d Force = 0.2960435E-01[ 0.125E-01, 0.467E-01]  d Energy = 0.2960675E-01-0.241E-05
 d Force = 0.1173777E+00[ 0.825E-01, 0.152E+00]  d Ewald  = 0.1173856E+00-0.795E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2122


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.595030  see above
  kinetic energy EKIN   =         8.974986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.85 K)
  nose potential ES     =        -9.740345
  nose kinetic   EPS    =         0.017707
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342681 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5818
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        803.98        797.30

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.9471: real time    6.3516


--------------------------------------- Iteration   2356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6017: real time    1.6021
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7776: real time    1.8175

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3345945E-01  (-0.8070661E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0649260 magnetization 

  free energy =  -0.460628489117E+03  energy without entropy=  -0.460388186104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0839: real time    1.0842
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    1.2779: real time    1.2976

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9166589E-05  (-0.9156578E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0649216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553

  free energy =  -0.460628498284E+03  energy without entropy=  -0.460388192936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1146
    SETDIJ:  cpu time    0.0408: real time    0.0410
     EDDAV:  cpu time    1.0169: real time    1.0171
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1569: real time    1.1753

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9360883E-07  (-0.1608369E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0649216 magnetization 

  free energy =  -0.460628498377E+03  energy without entropy=  -0.460388195028E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.26426  -624.83670  -630.72157    -0.21668     1.25598    -1.01526
  Hartree     4.83377     4.90737     4.10166     0.25461     0.31705    -1.11879
  E(xc)    -439.68427  -439.73872  -439.64720    -0.03397    -0.02479    -0.02495
  Local      22.18511    21.30733    24.43085    -1.23753    -1.26302     2.15025
  n-local   377.88441   377.88441   377.88441     0.00000     0.00000     0.00000
  augment    17.17853    17.17853    17.17853     0.00000     0.00000     0.00000
  Kinetic   621.66398   623.68484   620.25024     1.00264     0.44381     0.71963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.88577    12.47558     5.56543    -0.23095     0.72902     0.71088
  in kB       3.41813     3.91732     1.74754    -0.07252     0.22891     0.22322
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.90 kB
  Total+kin.     5.034       5.746       3.925       0.169       0.216       0.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62849838 eV

  energy  without entropy=     -460.38819503  energy(sigma->0) =     -460.50834670
 
 d Force = 0.3346846E-01[ 0.164E-01, 0.506E-01]  d Energy = 0.3346866E-01-0.201E-06
 d Force = 0.1291249E+00[ 0.943E-01, 0.164E+00]  d Ewald  = 0.1291337E+00-0.877E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.628498  see above
  kinetic energy EKIN   =         8.931285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.49 K)
  nose potential ES     =        -9.656851
  nose kinetic   EPS    =         0.011654
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342410 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5620
    FEWALD:  cpu time    0.0234: real time    0.0240

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        803.32        797.97

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1975: real time    6.5964


--------------------------------------- Iteration   2357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5590: real time    1.5593
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7352: real time    1.7754

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3710275E-01  (-0.7375096E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0647568 magnetization 

  free energy =  -0.460665601039E+03  energy without entropy=  -0.460423293917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6032910E-05  (-0.6009671E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0647555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573

  free energy =  -0.460665607072E+03  energy without entropy=  -0.460423303241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8346: real time    0.8349
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9586: real time    0.9765

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.4177400E-07  (-0.1055701E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0647555 magnetization 

  free energy =  -0.460665607113E+03  energy without entropy=  -0.460423300989E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0588
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.40283  -624.92616  -630.63371    -0.17903     1.19073    -0.91093
  Hartree     4.77248     4.83147     4.13875     0.24511     0.28529    -1.07777
  E(xc)    -439.67711  -439.72745  -439.63951    -0.03324    -0.02149    -0.02614
  Local      22.28621    21.55647    24.32692    -1.20259    -1.10965     2.02966
  n-local   377.86136   377.86136   377.86136     0.00000     0.00000     0.00000
  augment    17.17723    17.17723    17.17723     0.00000     0.00000     0.00000
  Kinetic   621.81045   623.43389   620.27348     0.97653     0.39715     0.74104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.91631    12.29531     5.59302    -0.19322     0.74203     0.75586
  in kB       3.42772     3.86072     1.75621    -0.06067     0.23300     0.23734
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.88 kB
  Total+kin.     5.024       5.680       3.942       0.175       0.211       0.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66560711 eV

  energy  without entropy=     -460.42330099  energy(sigma->0) =     -460.54445405
 
 d Force = 0.3712865E-01[ 0.201E-01, 0.542E-01]  d Energy = 0.3710874E-01 0.199E-04
 d Force = 0.1401652E+00[ 0.105E+00, 0.175E+00]  d Ewald  = 0.1401738E+00-0.859E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2434


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.665607  see above
  kinetic energy EKIN   =         8.907932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.76 K)
  nose potential ES     =        -9.591237
  nose kinetic   EPS    =         0.006666
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342246 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5878
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        803.20        798.79

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9377: real time    6.3688


--------------------------------------- Iteration   2358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5280: real time    1.5283
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7039: real time    1.7435

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4041625E-01  (-0.7212145E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0645726 magnetization 

  free energy =  -0.460706023325E+03  energy without entropy=  -0.460461718425E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0596: real time    1.0600
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6122272E-05  (-0.6108980E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0645654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999

  free energy =  -0.460706029447E+03  energy without entropy=  -0.460461722176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1175
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8627: real time    0.8631
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9908: real time    1.0103

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3718287E-07  (-0.1086636E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0645654 magnetization 

  free energy =  -0.460706029484E+03  energy without entropy=  -0.460461723849E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.54271  -625.02290  -630.54737    -0.14029     1.12850    -0.80640
  Hartree     4.70985     4.75284     4.17328     0.23650     0.25449    -1.03583
  E(xc)    -439.66928  -439.71553  -439.63067    -0.03244    -0.01821    -0.02726
  Local      22.39474    21.81173    24.22989    -1.16865    -0.96119     1.90843
  n-local   377.83567   377.83567   377.83567     0.00000     0.00000     0.00000
  augment    17.17573    17.17573    17.17573     0.00000     0.00000     0.00000
  Kinetic   621.95113   623.17463   620.30028     0.94827     0.34675     0.76118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.94364    12.10068     5.62532    -0.15661     0.75035     0.80012
  in kB       3.43630     3.79961     1.76635    -0.04918     0.23561     0.25124
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.87 kB
  Total+kin.     5.017       5.612       3.967       0.180       0.206       0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70602948 eV

  energy  without entropy=     -460.46172385  energy(sigma->0) =     -460.58387667
 
 d Force = 0.4042899E-01[ 0.232E-01, 0.576E-01]  d Energy = 0.4042237E-01 0.662E-05
 d Force = 0.1502837E+00[ 0.115E+00, 0.185E+00]  d Ewald  = 0.1502929E+00-0.917E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2415


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.706029  see above
  kinetic energy EKIN   =         8.904874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.67 K)
  nose potential ES     =        -9.544080
  nose kinetic   EPS    =         0.003010
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342225 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6116
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6406.76 KBytes
  max/ min on nodes  :        802.85        799.06

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9363: real time    6.3926


--------------------------------------- Iteration   2359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1193
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.3688: real time    1.3691
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.5446: real time    1.5844

 eigenvalue-minimisations  :   756
 total energy-change (2. order) :-0.4332308E-01  (-0.6886034E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0643617 magnetization 

  free energy =  -0.460749352526E+03  energy without entropy=  -0.460503075118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1244
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2661: real time    1.2912

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3501977E-05  (-0.3457278E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0643551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.6491

  free energy =  -0.460749356028E+03  energy without entropy=  -0.460503082663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    0.8409: real time    0.8417
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9530: real time    0.9849

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1011631E-07  (-0.7531626E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0643551 magnetization 

  free energy =  -0.460749356018E+03  energy without entropy=  -0.460503080004E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.68334  -625.12575  -630.46315    -0.10057     1.06991    -0.70210
  Hartree     4.64612     4.67173     4.20537     0.22901     0.22504    -0.99303
  E(xc)    -439.66109  -439.70273  -439.62051    -0.03160    -0.01498    -0.02832
  Local      22.51052    22.07147    24.13953    -1.13641    -0.81925     1.78724
  n-local   377.80715   377.80715   377.80715     0.00000     0.00000     0.00000
  augment    17.17407    17.17407    17.17407     0.00000     0.00000     0.00000
  Kinetic   622.08494   622.90875   620.33137     0.91798     0.29286     0.77957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.96687    11.89319     5.66232    -0.12159     0.75357     0.84337
  in kB       3.44359     3.73446     1.77797    -0.03818     0.23662     0.26482
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.85 kB
  Total+kin.     5.012       5.544       3.997       0.186       0.199       0.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74935602 eV

  energy  without entropy=     -460.50308000  energy(sigma->0) =     -460.62621801
 
 d Force = 0.4332325E-01[ 0.261E-01, 0.605E-01]  d Energy = 0.4332653E-01-0.328E-05
 d Force = 0.1592551E+00[ 0.124E+00, 0.195E+00]  d Ewald  = 0.1592646E+00-0.947E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.3296


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.749356  see above
  kinetic energy EKIN   =         8.921666
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.19 K)
  nose potential ES     =        -9.515455
  nose kinetic   EPS    =         0.000803
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342342 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3753: real time    0.5996
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        802.85        798.75

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.7467: real time    6.2949


--------------------------------------- Iteration   2360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.3755: real time    1.3758
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5510: real time    1.5902

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.4578033E-01  (-0.6939947E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0641392 magnetization 

  free energy =  -0.460795136359E+03  energy without entropy=  -0.460546947221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1236
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0574: real time    1.0577
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2754

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3509943E-05  (-0.3485734E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0641268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7149
  0.7149

  free energy =  -0.460795139869E+03  energy without entropy=  -0.460546949006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8313: real time    0.8314
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9546: real time    0.9712

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.2446541E-08  (-0.7303943E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0641268 magnetization 

  free energy =  -0.460795139871E+03  energy without entropy=  -0.460546950899E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.82407  -625.23350  -630.38156    -0.06004     1.01554    -0.59835
  Hartree     4.58174     4.58881     4.23487     0.22255     0.19718    -0.94976
  E(xc)    -439.65282  -439.68869  -439.60926    -0.03073    -0.01185    -0.02931
  Local      22.63316    22.33345    24.05584    -1.10612    -0.68523     1.66702
  n-local   377.76434   377.76434   377.76434     0.00000     0.00000     0.00000
  augment    17.17224    17.17224    17.17224     0.00000     0.00000     0.00000
  Kinetic   622.21033   622.63827   620.36737     0.88592     0.23597     0.79609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.97343    11.66343     5.69236    -0.08843     0.75160     0.88570
  in kB       3.44565     3.66231     1.78740    -0.02777     0.23600     0.27811
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.84 kB
  Total+kin.     5.005       5.473       4.031       0.191       0.192       0.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79513987 eV

  energy  without entropy=     -460.54695090  energy(sigma->0) =     -460.67104538
 
 d Force = 0.4577728E-01[ 0.284E-01, 0.631E-01]  d Energy = 0.4578385E-01-0.658E-05
 d Force = 0.1668599E+00[ 0.131E+00, 0.203E+00]  d Ewald  = 0.1668696E+00-0.976E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.3412


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.795140  see above
  kinetic energy EKIN   =         8.957495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.30 K)
  nose potential ES     =        -9.504948
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342585 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5791
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        802.89        798.67

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.7215: real time    6.2773


--------------------------------------- Iteration   2361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.3552: real time    1.3554
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5319: real time    1.5687

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.4767490E-01  (-0.7382577E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0638975 magnetization 

  free energy =  -0.460842814764E+03  energy without entropy=  -0.460592793634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3429438E-05  (-0.3398623E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0638861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  0.6897

  free energy =  -0.460842818193E+03  energy without entropy=  -0.460592799402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8026: real time    0.8029
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9283: real time    0.9423

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.9073119E-08  (-0.6830291E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0638861 magnetization 

  free energy =  -0.460842818202E+03  energy without entropy=  -0.460592797880E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.96414  -625.34488  -630.30302    -0.01888     0.96588    -0.49544
  Hartree     4.51704     4.50461     4.26190     0.21737     0.17122    -0.90624
  E(xc)    -439.64467  -439.67307  -439.59747    -0.02984    -0.00883    -0.03022
  Local      22.76213    22.59557    23.97855    -1.07831    -0.56043     1.54849
  n-local   377.72001   377.72001   377.72001     0.00000     0.00000     0.00000
  augment    17.17032    17.17032    17.17032     0.00000     0.00000     0.00000
  Kinetic   622.32632   622.36505   620.40920     0.85205     0.17658     0.81044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.97552    11.42612     5.72800    -0.05762     0.74441     0.92702
  in kB       3.44631     3.58780     1.79859    -0.01809     0.23374     0.29109
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.83 kB
  Total+kin.     5.000       5.404       4.071       0.196       0.185       0.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84281820 eV

  energy  without entropy=     -460.59279788  energy(sigma->0) =     -460.71780804
 
 d Force = 0.4765945E-01[ 0.301E-01, 0.652E-01]  d Energy = 0.4767833E-01-0.189E-04
 d Force = 0.1729019E+00[ 0.137E+00, 0.209E+00]  d Ewald  = 0.1729117E+00-0.981E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2282


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.842818  see above
  kinetic energy EKIN   =         9.011085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.97 K)
  nose potential ES     =        -9.511675
  nose kinetic   EPS    =         0.000452
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342955 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3744: real time    0.5432
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        801.52        797.81

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.6872: real time    6.0670


--------------------------------------- Iteration   2362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5078: real time    1.5082
       DOS:  cpu time    0.0024: real time    0.0041
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6825: real time    1.7222

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.4900219E-01  (-0.8611038E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636491 magnetization 

  free energy =  -0.460891820386E+03  energy without entropy=  -0.460640077383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0819: real time    1.0822
       DOS:  cpu time    0.0024: real time    0.0074
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.2924

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4221207E-05  (-0.4200159E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.6651

  free energy =  -0.460891824608E+03  energy without entropy=  -0.460640079457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8508: real time    0.8515
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9653: real time    0.9905

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2331808E-07  (-0.8007009E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636336 magnetization 

  free energy =  -0.460891824631E+03  energy without entropy=  -0.460640081077E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3357: real time    0.3360
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.10275  -625.45862  -630.22789     0.02269     0.92138    -0.39356
  Hartree     4.45258     4.41978     4.28641     0.21343     0.14741    -0.86267
  E(xc)    -439.63679  -439.65569  -439.58594    -0.02892    -0.00593    -0.03101
  Local      22.89660    22.85556    23.90748    -1.05319    -0.44608     1.43215
  n-local   377.66500   377.66500   377.66500     0.00000     0.00000     0.00000
  augment    17.16832    17.16832    17.16832     0.00000     0.00000     0.00000
  Kinetic   622.43158   622.09119   620.45746     0.81662     0.11529     0.82256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.96306    11.17406     5.75935    -0.02937     0.73206     0.96747
  in kB       3.44240     3.50865     1.80843    -0.00922     0.22987     0.30379
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.81 kB
  Total+kin.     4.994       5.333       4.114       0.201       0.176       0.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89182463 eV

  energy  without entropy=     -460.64008108  energy(sigma->0) =     -460.76595285
 
 d Force = 0.4899160E-01[ 0.314E-01, 0.666E-01]  d Energy = 0.4900643E-01-0.148E-04
 d Force = 0.1772063E+00[ 0.140E+00, 0.214E+00]  d Ewald  = 0.1772158E+00-0.958E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.3090


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.891825  see above
  kinetic energy EKIN   =         9.080857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.14 K)
  nose potential ES     =        -9.534311
  nose kinetic   EPS    =         0.001854
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343425 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3747: real time    0.5713
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        801.72        797.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8815: real time    6.3922


--------------------------------------- Iteration   2363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1268
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4273: real time    1.4277
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6017: real time    1.6486

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.4970966E-01  (-0.1019107E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0633869 magnetization 

  free energy =  -0.460941534267E+03  energy without entropy=  -0.460688198024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0670: real time    1.0672
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2426: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3680843E-05  (-0.3658682E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0633684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.460941537948E+03  energy without entropy=  -0.460688204639E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8277: real time    0.8279
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9513: real time    0.9673

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1970557E-07  (-0.7228512E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0633684 magnetization 

  free energy =  -0.460941537968E+03  energy without entropy=  -0.460688202842E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3361: real time    0.3362
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2256: real time    0.2258
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.23900  -625.57344  -630.15645     0.06441     0.88240    -0.29286
  Hartree     4.38865     4.33504     4.30864     0.21088     0.12603    -0.81926
  E(xc)    -439.62917  -439.63666  -439.57550    -0.02798    -0.00312    -0.03161
  Local      23.03581    23.11115    23.84209    -1.03105    -0.34332     1.31861
  n-local   377.61918   377.61918   377.61918     0.00000     0.00000     0.00000
  augment    17.16621    17.16621    17.16621     0.00000     0.00000     0.00000
  Kinetic   622.52502   621.81872   620.51314     0.77957     0.05274     0.83211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.95521    10.92871     5.80582    -0.00418     0.71473     1.00698
  in kB       3.43993     3.43161     1.82303    -0.00131     0.22443     0.31619
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.81 kB
  Total+kin.     4.992       5.267       4.166       0.205       0.167       0.387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94153797 eV

  energy  without entropy=     -460.68820284  energy(sigma->0) =     -460.81487040
 
 d Force = 0.4970555E-01[ 0.318E-01, 0.676E-01]  d Energy = 0.4971334E-01-0.778E-05
 d Force = 0.1796187E+00[ 0.142E+00, 0.217E+00]  d Ewald  = 0.1796281E+00-0.934E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.3572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.941538  see above
  kinetic energy EKIN   =         9.164839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.75 K)
  nose potential ES     =        -9.571137
  nose kinetic   EPS    =         0.003857
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343979 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3760: real time    0.5603
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        802.30        797.03

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7647: real time    6.3149


--------------------------------------- Iteration   2364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4010: real time    1.4014
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5766: real time    1.6146

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.4974589E-01  (-0.9705295E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631123 magnetization 

  free energy =  -0.460991283835E+03  energy without entropy=  -0.460736508714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0471: real time    1.0477
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2261: real time    1.2536

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3717867E-05  (-0.3692655E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0630917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695

  free energy =  -0.460991287553E+03  energy without entropy=  -0.460736512152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8231: real time    0.8233
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9449: real time    0.9737

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1477656E-07  (-0.7684764E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0630917 magnetization 

  free energy =  -0.460991287568E+03  energy without entropy=  -0.460736513078E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.37193  -625.68805  -630.08892     0.10600     0.84927    -0.19345
  Hartree     4.32596     4.25101     4.32857     0.20957     0.10722    -0.77622
  E(xc)    -439.62163  -439.61637  -439.56669    -0.02703    -0.00037    -0.03201
  Local      23.17843    23.36011    23.78208    -1.01188    -0.25302     1.20831
  n-local   377.57018   377.57018   377.57018     0.00000     0.00000     0.00000
  augment    17.16400    17.16400    17.16400     0.00000     0.00000     0.00000
  Kinetic   622.60541   621.54981   620.57699     0.74118    -0.01039     0.83901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.93892    10.67918     5.85471     0.01783     0.69270     1.04564
  in kB       3.43482     3.35326     1.83838     0.00560     0.21751     0.32833
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.80 kB
  Total+kin.     4.990       5.202       4.222       0.209       0.158       0.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99128757 eV

  energy  without entropy=     -460.73651308  energy(sigma->0) =     -460.86390032
 
 d Force = 0.4971763E-01[ 0.317E-01, 0.678E-01]  d Energy = 0.4974960E-01-0.320E-04
 d Force = 0.1800050E+00[ 0.142E+00, 0.218E+00]  d Ewald  = 0.1800136E+00-0.864E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1456: real time    0.5148


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.991288  see above
  kinetic energy EKIN   =         9.260658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.72 K)
  nose potential ES     =        -9.620077
  nose kinetic   EPS    =         0.006075
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344632 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5987
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        801.52        796.45

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.7213: real time    6.5017


--------------------------------------- Iteration   2365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1352
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4969: real time    1.4972
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6812: real time    1.7297

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4897760E-01  (-0.8829317E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0628329 magnetization 

  free energy =  -0.461040265157E+03  energy without entropy=  -0.460784220061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1127
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0705: real time    1.0708
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4912142E-05  (-0.4871327E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0628165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711

  free energy =  -0.461040270069E+03  energy without entropy=  -0.460784226945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1127
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8507: real time    0.8509
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9686: real time    0.9918

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3478999E-07  (-0.9136327E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0628165 magnetization 

  free energy =  -0.461040270104E+03  energy without entropy=  -0.460784225743E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3345: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.50055  -625.80116  -630.02546     0.14714     0.82219    -0.09541
  Hartree     4.26461     4.16852     4.34656     0.20951     0.09115    -0.73370
  E(xc)    -439.61389  -439.59550  -439.55964    -0.02604     0.00225    -0.03222
  Local      23.32367    23.60018    23.72659    -0.99571    -0.17594     1.10166
  n-local   377.51014   377.51014   377.51014     0.00000     0.00000     0.00000
  augment    17.16179    17.16179    17.16179     0.00000     0.00000     0.00000
  Kinetic   622.67197   621.28634   620.65035     0.70141    -0.07340     0.84296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.90624    10.41883     5.89884     0.03631     0.66625     1.08328
  in kB       3.42455     3.27151     1.85223     0.01140     0.20920     0.34015
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.80 kB
  Total+kin.     4.984       5.136       4.278       0.211       0.148       0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04027010 eV

  energy  without entropy=     -460.78422574  energy(sigma->0) =     -460.91224792
 
 d Force = 0.4897951E-01[ 0.306E-01, 0.673E-01]  d Energy = 0.4898254E-01-0.303E-05
 d Force = 0.1782640E+00[ 0.139E+00, 0.217E+00]  d Ewald  = 0.1782722E+00-0.827E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.040270  see above
  kinetic energy EKIN   =         9.365591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.98 K)
  nose potential ES     =        -9.678769
  nose kinetic   EPS    =         0.008135
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345313 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5700
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        801.88        796.17

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8812: real time    6.2725


--------------------------------------- Iteration   2366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5220: real time    1.5225
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6976: real time    1.7358

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4745024E-01  (-0.8636245E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0625691 magnetization 

  free energy =  -0.461087720308E+03  energy without entropy=  -0.460830590781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0585: real time    1.0590
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2649

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5391524E-05  (-0.5363541E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0625511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7037
  0.7037

  free energy =  -0.461087725700E+03  energy without entropy=  -0.460830593489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8742: real time    0.8744
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9998: real time    1.0157

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3501145E-07  (-0.9825584E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0625511 magnetization 

  free energy =  -0.461087725735E+03  energy without entropy=  -0.460830595178E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.62383  -625.91151  -629.96616     0.18746     0.80131     0.00118
  Hartree     4.20564     4.08810     4.36259     0.21058     0.07794    -0.69181
  E(xc)    -439.60562  -439.57496  -439.55391    -0.02498     0.00467    -0.03227
  Local      23.46965    23.82947    23.67510    -0.98236    -0.11262     0.99889
  n-local   377.45885   377.45885   377.45885     0.00000     0.00000     0.00000
  augment    17.15965    17.15965    17.15965     0.00000     0.00000     0.00000
  Kinetic   622.72365   621.03058   620.73415     0.66052    -0.13564     0.84389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.87648    10.16868     5.95877     0.05121     0.63565     1.11987
  in kB       3.41521     3.19296     1.87105     0.01608     0.19959     0.35164
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.80 kB
  Total+kin.     4.981       5.075       4.342       0.213       0.137       0.427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08772573 eV

  energy  without entropy=     -460.83059518  energy(sigma->0) =     -460.95916046
 
 d Force = 0.4746551E-01[ 0.289E-01, 0.660E-01]  d Energy = 0.4745563E-01 0.988E-05
 d Force = 0.1743261E+00[ 0.135E+00, 0.214E+00]  d Ewald  = 0.1743335E+00-0.739E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.087726  see above
  kinetic energy EKIN   =         9.476610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.43 K)
  nose potential ES     =        -9.744621
  nose kinetic   EPS    =         0.009720
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346016 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5607
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.52 KBytes
  max/ min on nodes  :        801.48        795.59

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9333: real time    6.2944


--------------------------------------- Iteration   2367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1227
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5723: real time    1.5725
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7479: real time    1.7898

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4524988E-01  (-0.8989932E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0623173 magnetization 

  free energy =  -0.461132975584E+03  energy without entropy=  -0.460874951146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0594: real time    1.0600
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6230267E-05  (-0.6204013E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0622942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6037

  free energy =  -0.461132981814E+03  energy without entropy=  -0.460874958788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1110
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8789: real time    0.8792
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0029: real time    1.0192

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4859294E-07  (-0.1151045E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0622942 magnetization 

  free energy =  -0.461132981862E+03  energy without entropy=  -0.460874957861E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.74075  -626.01788  -629.91105     0.22659     0.78668     0.09626
  Hartree     4.14900     4.01080     4.37699     0.21279     0.06773    -0.65067
  E(xc)    -439.59661  -439.55576  -439.54877    -0.02383     0.00682    -0.03220
  Local      23.61550    24.04573    23.62654    -0.97169    -0.06345     0.90027
  n-local   377.40017   377.40017   377.40017     0.00000     0.00000     0.00000
  augment    17.15757    17.15757    17.15757     0.00000     0.00000     0.00000
  Kinetic   622.75966   620.78399   620.82965     0.61836    -0.19648     0.84147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.83306     9.91314     6.01962     0.06222     0.60130     1.15513
  in kB       3.40157     3.11272     1.89016     0.01954     0.18881     0.36271
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.80 kB
  Total+kin.     4.974       5.013       4.407       0.213       0.127       0.439


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13298186 eV

  energy  without entropy=     -460.87495786  energy(sigma->0) =     -461.00396986
 
 d Force = 0.4525595E-01[ 0.265E-01, 0.640E-01]  d Energy = 0.4525613E-01-0.176E-06
 d Force = 0.1681764E+00[ 0.128E+00, 0.209E+00]  d Ewald  = 0.1681831E+00-0.669E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.132982  see above
  kinetic energy EKIN   =         9.590528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.97 K)
  nose potential ES     =        -9.814894
  nose kinetic   EPS    =         0.010602
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346746 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5500
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        801.45        795.51

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0101: real time    6.3571


--------------------------------------- Iteration   2368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1156
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5843: real time    1.5845
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7595: real time    1.7945

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4229846E-01  (-0.1005049E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0620736 magnetization 

  free energy =  -0.461175280273E+03  energy without entropy=  -0.460916559639E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2792

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8214441E-05  (-0.8186934E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0620517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6283
  0.6283

  free energy =  -0.461175288488E+03  energy without entropy=  -0.460916566972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1158
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9522: real time    0.9524
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0787: real time    1.0966

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7867948E-07  (-0.1475304E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0620517 magnetization 

  free energy =  -0.461175288567E+03  energy without entropy=  -0.460916568065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0616
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.85027  -626.11911  -629.86015     0.26411     0.77824     0.18974
  Hartree     4.09575     3.93678     4.39002     0.21589     0.06058    -0.61037
  E(xc)    -439.58673  -439.53868  -439.54337    -0.02262     0.00871    -0.03204
  Local      23.75914    24.24775    23.58008    -0.96331    -0.02865     0.80596
  n-local   377.34822   377.34822   377.34822     0.00000     0.00000     0.00000
  augment    17.15564    17.15564    17.15564     0.00000     0.00000     0.00000
  Kinetic   622.77950   620.54844   620.93743     0.57528    -0.25532     0.83559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.78976     9.66754     6.09638     0.06936     0.56357     1.18888
  in kB       3.38798     3.03560     1.91426     0.02178     0.17696     0.37331
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.80 kB
  Total+kin.     4.968       4.954       4.477       0.212       0.116       0.450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17528857 eV

  energy  without entropy=     -460.91656806  energy(sigma->0) =     -461.04592832
 
 d Force = 0.4233048E-01[ 0.233E-01, 0.614E-01]  d Energy = 0.4230670E-01 0.238E-04
 d Force = 0.1598443E+00[ 0.119E+00, 0.201E+00]  d Ewald  = 0.1598500E+00-0.572E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175289  see above
  kinetic energy EKIN   =         9.703955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.50 K)
  nose potential ES     =        -9.886777
  nose kinetic   EPS    =         0.010666
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347445 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5699
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.19 KBytes
  max/ min on nodes  :        801.56        795.78

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0706: real time    6.4388


--------------------------------------- Iteration   2369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5790: real time    1.5794
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7549: real time    1.7935

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3875300E-01  (-0.1194108E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618468 magnetization 

  free energy =  -0.461214041489E+03  energy without entropy=  -0.460954820353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7030561E-05  (-0.7015079E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6508
  0.6508

  free energy =  -0.461214048520E+03  energy without entropy=  -0.460954828869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1110
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8851: real time    0.8855
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0072: real time    1.0259

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5508400E-07  (-0.1111599E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618233 magnetization 

  free energy =  -0.461214048575E+03  energy without entropy=  -0.460954828410E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.95141  -626.21413  -629.81340     0.29959     0.77585     0.28152
  Hartree     4.04575     3.86720     4.40194     0.21980     0.05651    -0.57114
  E(xc)    -439.57603  -439.52411  -439.53712    -0.02140     0.01040    -0.03180
  Local      23.89958    24.43334    23.53486    -0.95679    -0.00818     0.71627
  n-local   377.29787   377.29787   377.29787     0.00000     0.00000     0.00000
  augment    17.15382    17.15382    17.15382     0.00000     0.00000     0.00000
  Kinetic   622.78288   620.32549   621.05814     0.53124    -0.31156     0.82596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.74096     9.42799     6.18460     0.07244     0.52303     1.22081
  in kB       3.37266     2.96039     1.94196     0.02275     0.16423     0.38333
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.80 kB
  Total+kin.     4.960       4.897       4.550       0.210       0.105       0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21404857 eV

  energy  without entropy=     -460.95482841  energy(sigma->0) =     -461.08443849
 
 d Force = 0.3873684E-01[ 0.195E-01, 0.580E-01]  d Energy = 0.3876001E-01-0.232E-04
 d Force = 0.1494103E+00[ 0.108E+00, 0.191E+00]  d Ewald  = 0.1494150E+00-0.472E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.214049  see above
  kinetic energy EKIN   =         9.813435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.90 K)
  nose potential ES     =        -9.957472
  nose kinetic   EPS    =         0.009921
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348163 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5513
    FEWALD:  cpu time    0.0236: real time    0.0242

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        801.05        795.55

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0141: real time    6.3709


--------------------------------------- Iteration   2370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    1.5057: real time    1.5070
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6817: real time    1.7273

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3455725E-01  (-0.1381462E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0616392 magnetization 

  free energy =  -0.461248605773E+03  energy without entropy=  -0.460989078091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1216
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0730: real time    1.0739
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.2899

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4928670E-05  (-0.4881129E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0616181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.461248610702E+03  energy without entropy=  -0.460989081432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8274: real time    0.8279
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9529: real time    0.9748

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1020408E-07  (-0.9725519E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0616181 magnetization 

  free energy =  -0.461248610712E+03  energy without entropy=  -0.460989082802E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1247: real time    0.1248
    FORCOR:  cpu time    0.2950: real time    0.2967
    FORHAR:  cpu time    0.2276: real time    0.2281
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.04325  -626.30196  -629.77073     0.33258     0.77925     0.37145
  Hartree     4.00022     3.80215     4.41300     0.22429     0.05550    -0.53299
  E(xc)    -439.56477  -439.51180  -439.52982    -0.02021     0.01190    -0.03148
  Local      24.03436    24.60147    23.49036    -0.95168    -0.00179     0.63112
  n-local   377.25114   377.25114   377.25114     0.00000     0.00000     0.00000
  augment    17.15217    17.15217    17.15217     0.00000     0.00000     0.00000
  Kinetic   622.76995   620.11716   621.19144     0.48665    -0.36472     0.81256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.68833     9.19885     6.28607     0.07163     0.48013     1.25066
  in kB       3.35613     2.88843     1.97382     0.02249     0.15076     0.39271
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.81 kB
  Total+kin.     4.950       4.842       4.625       0.206       0.094       0.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24861071 eV

  energy  without entropy=     -460.98908280  energy(sigma->0) =     -461.11884676
 
 d Force = 0.3454786E-01[ 0.151E-01, 0.540E-01]  d Energy = 0.3456214E-01-0.143E-04
 d Force = 0.1369966E+00[ 0.946E-01, 0.179E+00]  d Ewald  = 0.1370002E+00-0.357E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.248611  see above
  kinetic energy EKIN   =         9.915573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.07 K)
  nose potential ES     =       -10.024277
  nose kinetic   EPS    =         0.008492
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348823 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.5467
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        801.68        796.09

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.8825: real time    6.2845


--------------------------------------- Iteration   2371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1204
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5759: real time    1.5764
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7520: real time    1.7953

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2983329E-01  (-0.1678634E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0614595 magnetization 

  free energy =  -0.461278443996E+03  energy without entropy=  -0.461018789604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2733

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1290474E-04  (-0.1289998E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0614416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  0.7487

  free energy =  -0.461278456901E+03  energy without entropy=  -0.461018803641E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0395: real time    1.0399
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1671: real time    1.1811

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1390285E-06  (-0.1994091E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0614416 magnetization 

  free energy =  -0.461278457040E+03  energy without entropy=  -0.461018803366E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.12492  -626.38180  -629.73204     0.36265     0.78805     0.45934
  Hartree     3.95863     3.74282     4.42353     0.22909     0.05736    -0.49603
  E(xc)    -439.55343  -439.50106  -439.52183    -0.01904     0.01320    -0.03103
  Local      24.16290    24.75007    23.44598    -0.94731    -0.00882     0.55064
  n-local   377.21518   377.21518   377.21518     0.00000     0.00000     0.00000
  augment    17.15076    17.15076    17.15076     0.00000     0.00000     0.00000
  Kinetic   622.74098   619.92530   621.33696     0.44150    -0.41434     0.79513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.63861     8.98979     6.40706     0.06689     0.43544     1.27805
  in kB       3.34052     2.82279     2.01181     0.02100     0.13673     0.40131
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.81 kB
  Total+kin.     4.940       4.792       4.703       0.201       0.083       0.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27845704 eV

  energy  without entropy=     -461.01880337  energy(sigma->0) =     -461.14863020
 
 d Force = 0.2983919E-01[ 0.102E-01, 0.495E-01]  d Energy = 0.2984633E-01-0.714E-05
 d Force = 0.1228000E+00[ 0.798E-01, 0.166E+00]  d Ewald  = 0.1228027E+00-0.270E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.278457  see above
  kinetic energy EKIN   =        10.007125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.92 K)
  nose potential ES     =       -10.084672
  nose kinetic   EPS    =         0.006599
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349405 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5806
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        801.52        796.05

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1693: real time    6.5606


--------------------------------------- Iteration   2372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1236
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.6020: real time    1.6030
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7775: real time    1.8216

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2464645E-01  (-0.1529132E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0613206 magnetization 

  free energy =  -0.461303103348E+03  energy without entropy=  -0.461043491232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0275
     EDDAV:  cpu time    1.0707: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2581: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9515024E-05  (-0.9506248E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0613006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.6548

  free energy =  -0.461303112863E+03  energy without entropy=  -0.461043499299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1043
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9736: real time    0.9740
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0959: real time    1.1080

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.7342715E-07  (-0.1504132E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0613006 magnetization 

  free energy =  -0.461303112936E+03  energy without entropy=  -0.461043500915E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.19566  -626.45295  -629.69720     0.38936     0.80179     0.54494
  Hartree     3.92230     3.68872     4.43378     0.23404     0.06203    -0.46022
  E(xc)    -439.54270  -439.49105  -439.51403    -0.01789     0.01424    -0.03043
  Local      24.28262    24.87901    23.40152    -0.94321    -0.02858     0.47469
  n-local   377.18426   377.18426   377.18426     0.00000     0.00000     0.00000
  augment    17.14965    17.14965    17.14965     0.00000     0.00000     0.00000
  Kinetic   622.69673   619.75171   621.49326     0.39625    -0.46021     0.77365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.58572     8.79787     6.53975     0.05856     0.38928     1.30262
  in kB       3.32391     2.76253     2.05348     0.01839     0.12223     0.40902
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.82 kB
  Total+kin.     4.928       4.745       4.781       0.195       0.073       0.484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30311294 eV

  energy  without entropy=     -461.04350091  energy(sigma->0) =     -461.17330693
 
 d Force = 0.2469246E-01[ 0.490E-02, 0.445E-01]  d Energy = 0.2465590E-01 0.366E-04
 d Force = 0.1070495E+00[ 0.636E-01, 0.150E+00]  d Ewald  = 0.1070508E+00-0.136E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.303113  see above
  kinetic energy EKIN   =        10.085130
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.34 K)
  nose potential ES     =       -10.136399
  nose kinetic   EPS    =         0.004527
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349855 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5673
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        801.60        797.19

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1148: real time    6.5011


--------------------------------------- Iteration   2373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6072: real time    1.6082
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7834: real time    1.8205

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1917198E-01  (-0.1323696E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0612119 magnetization 

  free energy =  -0.461322284840E+03  energy without entropy=  -0.461062865673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0025: real time    0.0282
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    1.2491: real time    1.3182

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1001620E-04  (-0.1001677E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0611906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036

  free energy =  -0.461322294857E+03  energy without entropy=  -0.461062874127E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1488
    SETDIJ:  cpu time    0.0262: real time    0.0274
     EDDAV:  cpu time    0.9676: real time    0.9784
       DOS:  cpu time    0.0023: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time    1.0766: real time    1.1628

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.1054937E-06  (-0.1717710E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0611906 magnetization 

  free energy =  -0.461322294962E+03  energy without entropy=  -0.461062875589E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2130: real time    0.2130
    FORNL :  cpu time    0.3341: real time    0.3403
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2938: real time    0.3034
    FORHAR:  cpu time    0.2260: real time    0.2378
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0086
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.25481  -626.51492  -629.66610     0.41228     0.81990     0.62795
  Hartree     3.89033     3.64139     4.44405     0.23887     0.06938    -0.42574
  E(xc)    -439.53328  -439.48119  -439.50758    -0.01670     0.01501    -0.02967
  Local      24.39329    24.98626    23.35671    -0.93850    -0.06007     0.40337
  n-local   377.15746   377.15746   377.15746     0.00000     0.00000     0.00000
  augment    17.14879    17.14879    17.14879     0.00000     0.00000     0.00000
  Kinetic   622.63813   619.59772   621.65909     0.35098    -0.50209     0.74800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.52843     8.62403     6.68093     0.04694     0.34212     1.32391
  in kB       3.30592     2.70794     2.09781     0.01474     0.10743     0.41571
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.82 kB
  Total+kin.     4.913       4.700       4.857       0.187       0.062       0.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32229496 eV

  energy  without entropy=     -461.06287559  energy(sigma->0) =     -461.19258528
 
 d Force = 0.1918375E-01[-0.728E-03, 0.391E-01]  d Energy = 0.1918203E-01 0.173E-05
 d Force = 0.9002302E-01[ 0.462E-01, 0.134E+00]  d Ewald  = 0.9002305E-01-0.325E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2622


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0090

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.322295  see above
  kinetic energy EKIN   =        10.147009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.26 K)
  nose potential ES     =       -10.177534
  nose kinetic   EPS    =         0.002584
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350236 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3757: real time    0.5828
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        801.13        797.42

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0780: real time    6.8276


--------------------------------------- Iteration   2374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5935: real time    1.5938
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7697: real time    1.8096

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1348640E-01  (-0.1275320E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0611241 magnetization 

  free energy =  -0.461335781258E+03  energy without entropy=  -0.461076685494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2387: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1370420E-04  (-0.1369368E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0611088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.461335794962E+03  energy without entropy=  -0.461076697242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1099
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0454: real time    1.0455
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1674: real time    1.1843

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.1433900E-06  (-0.2276399E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0611088 magnetization 

  free energy =  -0.461335795105E+03  energy without entropy=  -0.461076698461E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2282: real time    0.2284
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.30187  -626.56740  -629.63859     0.43106     0.84171     0.70800
  Hartree     3.86448     3.59965     4.45454     0.24333     0.07916    -0.39268
  E(xc)    -439.52579  -439.47142  -439.50358    -0.01546     0.01550    -0.02875
  Local      24.49178    25.07298    23.31149    -0.93268    -0.10215     0.33674
  n-local   377.13059   377.13059   377.13059     0.00000     0.00000     0.00000
  augment    17.14816    17.14816    17.14816     0.00000     0.00000     0.00000
  Kinetic   622.56659   619.46445   621.83227     0.30625    -0.54001     0.71826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46244     8.46552     6.82339     0.03250     0.29421     1.34156
  in kB       3.28520     2.65817     2.14254     0.01020     0.09238     0.42125
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.83 kB
  Total+kin.     4.892       4.657       4.928       0.178       0.052       0.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33579511 eV

  energy  without entropy=     -461.07669846  energy(sigma->0) =     -461.20624678
 
 d Force = 0.1347269E-01[-0.650E-02, 0.334E-01]  d Energy = 0.1350014E-01-0.275E-04
 d Force = 0.7204392E-01[ 0.279E-01, 0.116E+00]  d Ewald  = 0.7204297E-01 0.950E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1920


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.335795  see above
  kinetic energy EKIN   =        10.190760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.62 K)
  nose potential ES     =       -10.206550
  nose kinetic   EPS    =         0.001055
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350529 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5660
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        801.25        798.24

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1765: real time    6.5421


--------------------------------------- Iteration   2375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5581: real time    1.5585
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7342: real time    1.7725

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.7719625E-02  (-0.1066316E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0610637 magnetization 

  free energy =  -0.461343514587E+03  energy without entropy=  -0.461084848334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0499: real time    1.0501
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2556

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7678962E-05  (-0.7672810E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0610556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  0.7864

  free energy =  -0.461343522266E+03  energy without entropy=  -0.461084856966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.9502: real time    0.9504
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0720: real time    1.0902

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6852042E-07  (-0.1539870E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0610556 magnetization 

  free energy =  -0.461343522335E+03  energy without entropy=  -0.461084856832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.33649  -626.61026  -629.61455     0.44535     0.86647     0.78467
  Hartree     3.84299     3.56533     4.46535     0.24716     0.09105    -0.36104
  E(xc)    -439.52051  -439.46228  -439.50276    -0.01415     0.01574    -0.02773
  Local      24.57887    25.13756    23.26585    -0.92489    -0.15334     0.27470
  n-local   377.10650   377.10650   377.10650     0.00000     0.00000     0.00000
  augment    17.14776    17.14776    17.14776     0.00000     0.00000     0.00000
  Kinetic   622.48333   619.35255   622.01124     0.26201    -0.57392     0.68437
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39095     8.32566     6.96789     0.01548     0.24601     1.35498
  in kB       3.26275     2.61425     2.18791     0.00486     0.07725     0.42546
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.83 kB
  Total+kin.     4.868       4.616       4.993       0.168       0.041       0.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34352233 eV

  energy  without entropy=     -461.08485683  energy(sigma->0) =     -461.21418958
 
 d Force = 0.7699925E-02[-0.123E-01, 0.277E-01]  d Energy = 0.7727229E-02-0.273E-04
 d Force = 0.5344065E-01[ 0.917E-02, 0.977E-01]  d Ewald  = 0.5343871E-01 0.195E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.343522  see above
  kinetic energy EKIN   =        10.215027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.38 K)
  nose potential ES     =       -10.222368
  nose kinetic   EPS    =         0.000167
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350696 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5520
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.07 KBytes
  max/ min on nodes  :        801.17        797.46

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0311: real time    6.3827


--------------------------------------- Iteration   2376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1159
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time    1.5498: real time    1.5501
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7265: real time    1.7620

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2010878E-02  (-0.1196925E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0610367 magnetization 

  free energy =  -0.461345533144E+03  energy without entropy=  -0.461087386478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1210
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0624: real time    1.0626
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2549: real time    1.2771

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6516640E-05  (-0.6491247E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0610307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6103
  0.6103

  free energy =  -0.461345539661E+03  energy without entropy=  -0.461087393045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9079: real time    0.9081
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0337: real time    1.0480

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.9888936E-08  (-0.1348412E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0610307 magnetization 

  free energy =  -0.461345539671E+03  energy without entropy=  -0.461087394107E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.35846  -626.64360  -629.59384     0.45486     0.89337     0.85750
  Hartree     3.82782     3.53679     4.47687     0.25002     0.10481    -0.33083
  E(xc)    -439.51741  -439.45476  -439.50528    -0.01280     0.01575    -0.02659
  Local      24.65140    25.18238    23.21953    -0.91441    -0.21221     0.21722
  n-local   377.08859   377.08859   377.08859     0.00000     0.00000     0.00000
  augment    17.14758    17.14758    17.14758     0.00000     0.00000     0.00000
  Kinetic   622.39015   619.26217   622.19389     0.21867    -0.60402     0.64648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31817     8.20765     7.11584    -0.00366     0.19770     1.36379
  in kB       3.23990     2.57720     2.23437    -0.00115     0.06208     0.42823
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.82 kB
  Total+kin.     4.842       4.579       5.053       0.157       0.031       0.496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34553967 eV

  energy  without entropy=     -461.08739411  energy(sigma->0) =     -461.21646689
 
 d Force = 0.1984903E-02[-0.180E-01, 0.220E-01]  d Energy = 0.2017336E-02-0.324E-04
 d Force = 0.3460026E-01[-0.972E-02, 0.789E-01]  d Ewald  = 0.3459734E-01 0.292E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.345540  see above
  kinetic energy EKIN   =        10.219139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.50 K)
  nose potential ES     =       -10.224390
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350739 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5662
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        801.64        797.58

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9960: real time    6.3693


--------------------------------------- Iteration   2377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1174
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.3131: real time    1.3136
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4889: real time    1.5262

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.3584818E-02  (-0.9774975E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610437 magnetization 

  free energy =  -0.461341954842E+03  energy without entropy=  -0.461084397782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1087
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0499: real time    1.0501
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2375: real time    1.2530

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3296531E-05  (-0.3299479E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  0.7932

  free energy =  -0.461341958139E+03  energy without entropy=  -0.461084400013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8305: real time    0.8307
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9535: real time    0.9735

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1148692E-07  (-0.7157049E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610445 magnetization 

  free energy =  -0.461341958127E+03  energy without entropy=  -0.461084400497E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.36772  -626.66769  -629.57637     0.45937     0.92157     0.92596
  Hartree     3.81698     3.51559     4.48916     0.25160     0.12014    -0.30207
  E(xc)    -439.51614  -439.44989  -439.51060    -0.01144     0.01561    -0.02534
  Local      24.71064    25.20681    23.17255    -0.90033    -0.27707     0.16420
  n-local   377.08308   377.08308   377.08308     0.00000     0.00000     0.00000
  augment    17.14771    17.14771    17.14771     0.00000     0.00000     0.00000
  Kinetic   622.28866   619.19333   622.37832     0.17633    -0.63042     0.60490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25171     8.11745     7.27236    -0.02448     0.14982     1.36765
  in kB       3.21903     2.54887     2.28352    -0.00769     0.04704     0.42944
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.82 kB
  Total+kin.     4.816       4.545       5.109       0.145       0.020       0.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34195813 eV

  energy  without entropy=     -461.08440050  energy(sigma->0) =     -461.21317931
 
 d Force =-0.3540039E-02[-0.235E-01, 0.164E-01]  d Energy =-0.3581543E-02 0.415E-04
 d Force = 0.1587867E-01[-0.284E-01, 0.601E-01]  d Ewald  = 0.1587512E-01 0.355E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.341958  see above
  kinetic energy EKIN   =        10.203161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.01 K)
  nose potential ES     =       -10.212514
  nose kinetic   EPS    =         0.000729
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350582 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.5557
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        802.15        797.58

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.6634: real time    6.0134


--------------------------------------- Iteration   2378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4100: real time    1.4103
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5862: real time    1.6248

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.8687435E-02  (-0.9023315E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610882 magnetization 

  free energy =  -0.461333270703E+03  energy without entropy=  -0.461076350687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1154
    SETDIJ:  cpu time    0.0270: real time    0.0273
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3503134E-05  (-0.3498306E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798

  free energy =  -0.461333274207E+03  energy without entropy=  -0.461076353176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1087
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8743: real time    0.8745
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9998: real time    1.0136

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1503122E-07  (-0.8702930E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610822 magnetization 

  free energy =  -0.461333274192E+03  energy without entropy=  -0.461076354341E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.36439  -626.68296  -629.56204     0.45874     0.95018     0.98950
  Hartree     3.81219     3.50008     4.50231     0.25185     0.13668    -0.27481
  E(xc)    -439.51626  -439.44831  -439.51778    -0.01012     0.01542    -0.02397
  Local      24.75401    25.21355    23.12509    -0.88224    -0.34626     0.11565
  n-local   377.08100   377.08100   377.08100     0.00000     0.00000     0.00000
  augment    17.14799    17.14799    17.14799     0.00000     0.00000     0.00000
  Kinetic   622.18058   619.14556   622.56206     0.13520    -0.65346     0.55981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18364     8.04543     7.42715    -0.04658     0.10257     1.36617
  in kB       3.19766     2.52626     2.33212    -0.01462     0.03221     0.42898
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.82 kB
  Total+kin.     4.787       4.514       5.158       0.132       0.010       0.492


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33327419 eV

  energy  without entropy=     -461.07635434  energy(sigma->0) =     -461.20481427
 
 d Force =-0.8724553E-02[-0.285E-01, 0.111E-01]  d Energy =-0.8683936E-02-0.406E-04
 d Force =-0.2373512E-02[-0.464E-01, 0.417E-01]  d Ewald  =-0.2378204E-02 0.469E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.333274  see above
  kinetic energy EKIN   =        10.167914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.91 K)
  nose potential ES     =       -10.187134
  nose kinetic   EPS    =         0.002110
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350384 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5676
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.23        798.40

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8331: real time    6.2329


--------------------------------------- Iteration   2379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3766: real time    1.3768
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5523: real time    1.5896

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.1336013E-01  (-0.8001089E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0611422 magnetization 

  free energy =  -0.461319914073E+03  energy without entropy=  -0.461063662760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1136
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0368: real time    1.0371
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2253: real time    1.2441

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3479005E-05  (-0.3464097E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0611436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7195
  0.7195

  free energy =  -0.461319917552E+03  energy without entropy=  -0.461063667126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8526: real time    0.8528
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9761: real time    0.9918

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.8159532E-08  (-0.6731095E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0611436 magnetization 

  free energy =  -0.461319917544E+03  energy without entropy=  -0.461063667225E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.34872  -626.69002  -629.55081     0.45287     0.97835     1.04754
  Hartree     3.81149     3.49158     4.51642     0.25038     0.15405    -0.24910
  E(xc)    -439.51735  -439.44996  -439.52591    -0.00886     0.01527    -0.02247
  Local      24.78309    25.20254    23.07731    -0.85930    -0.41802     0.07160
  n-local   377.09075   377.09075   377.09075     0.00000     0.00000     0.00000
  augment    17.14845    17.14845    17.14845     0.00000     0.00000     0.00000
  Kinetic   622.06751   619.11826   622.74291     0.09550    -0.67322     0.51170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12373     8.00010     7.58763    -0.06941     0.05643     1.35926
  in kB       3.17885     2.51203     2.38251    -0.02180     0.01772     0.42681
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.82 kB
  Total+kin.     4.759       4.487       5.202       0.119      -0.001       0.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31991754 eV

  energy  without entropy=     -461.06366723  energy(sigma->0) =     -461.19179238
 
 d Force =-0.1339402E-01[-0.330E-01, 0.619E-02]  d Energy =-0.1335665E-01-0.374E-04
 d Force =-0.1982406E-01[-0.636E-01, 0.239E-01]  d Ewald  =-0.1982896E-01 0.490E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.319918  see above
  kinetic energy EKIN   =        10.114962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.27 K)
  nose potential ES     =       -10.149120
  nose kinetic   EPS    =         0.004006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350070 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.5736
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        801.80        798.55

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.7438: real time    6.1056


--------------------------------------- Iteration   2380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.3686: real time    1.3689
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5446: real time    1.5825

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.1746838E-01  (-0.7660074E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612240 magnetization 

  free energy =  -0.461302449169E+03  energy without entropy=  -0.461046883507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0707: real time    1.0709
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3538597E-05  (-0.3534454E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112

  free energy =  -0.461302452707E+03  energy without entropy=  -0.461046886441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8344: real time    0.8348
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9764

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1569833E-07  (-0.8056523E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612292 magnetization 

  free energy =  -0.461302452692E+03  energy without entropy=  -0.461046888136E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.32109  -626.68962  -629.54266     0.44177     1.00522     1.09951
  Hartree     3.81629     3.48819     4.53163     0.24712     0.17191    -0.22501
  E(xc)    -439.51928  -439.45424  -439.53448    -0.00765     0.01521    -0.02086
  Local      24.79606    25.17681    23.02951    -0.83116    -0.49078     0.03213
  n-local   377.09597   377.09597   377.09597     0.00000     0.00000     0.00000
  augment    17.14909    17.14909    17.14909     0.00000     0.00000     0.00000
  Kinetic   621.95109   619.11067   622.91878     0.05735    -0.69009     0.46083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05664     7.96537     7.73635    -0.09257     0.01147     1.34660
  in kB       3.15778     2.50112     2.42921    -0.02907     0.00360     0.42283
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.81 kB
  Total+kin.     4.728       4.460       5.236       0.105      -0.012       0.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30245269 eV

  energy  without entropy=     -461.04688814  energy(sigma->0) =     -461.17467041
 
 d Force =-0.1748141E-01[-0.369E-01, 0.196E-02]  d Energy =-0.1746485E-01-0.166E-04
 d Force =-0.3616924E-01[-0.796E-01, 0.722E-02]  d Ewald  =-0.3617435E-01 0.510E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.302453  see above
  kinetic energy EKIN   =        10.046434
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.14 K)
  nose potential ES     =       -10.099778
  nose kinetic   EPS    =         0.006159
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349637 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5691
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        801.56        799.10

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.7454: real time    6.1147


--------------------------------------- Iteration   2381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1209
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.3023: real time    1.3026
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.4772: real time    1.5177

 eigenvalue-minimisations  :   708
 total energy-change (2. order) : 0.2096701E-01  (-0.7765623E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0613300 magnetization 

  free energy =  -0.461281485693E+03  energy without entropy=  -0.461026606870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0716: real time    1.0720
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3566446E-05  (-0.3548723E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0613394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5979
  0.5979

  free energy =  -0.461281489259E+03  energy without entropy=  -0.461026610670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8443: real time    0.8446
       DOS:  cpu time    0.0022: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.9702: real time    0.9891

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.8360985E-08  (-0.8082653E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0613394 magnetization 

  free energy =  -0.461281489268E+03  energy without entropy=  -0.461026610893E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.28200  -626.68261  -629.53760     0.42551     1.03000     1.14486
  Hartree     3.82470     3.49114     4.54784     0.24179     0.18991    -0.20252
  E(xc)    -439.52211  -439.46025  -439.54355    -0.00649     0.01521    -0.01918
  Local      24.79479    25.13636    22.98233    -0.79720    -0.56297    -0.00274
  n-local   377.10921   377.10921   377.10921     0.00000     0.00000     0.00000
  augment    17.14992    17.14992    17.14992     0.00000     0.00000     0.00000
  Kinetic   621.83288   619.12197   623.08732     0.02094    -0.70402     0.40779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99590     7.95425     7.88398    -0.11544    -0.03187     1.32821
  in kB       3.13871     2.49763     2.47557    -0.03625    -0.01001     0.41706
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.80 kB
  Total+kin.     4.698       4.437       5.265       0.091      -0.023       0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28148927 eV

  energy  without entropy=     -461.02661089  energy(sigma->0) =     -461.15405008
 
 d Force =-0.2096878E-01[-0.402E-01,-0.174E-02]  d Energy =-0.2096342E-01-0.536E-05
 d Force =-0.5115883E-01[-0.941E-01,-0.823E-02]  d Ewald  =-0.5116406E-01 0.523E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.281489  see above
  kinetic energy EKIN   =         9.964898
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.60 K)
  nose potential ES     =       -10.040797
  nose kinetic   EPS    =         0.008278
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349110 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3810: real time    0.5716
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        801.56        797.97

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.6835: real time    6.0594


--------------------------------------- Iteration   2382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.4815: real time    1.4817
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6568: real time    1.6934

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.2376849E-01  (-0.8184135E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614618 magnetization 

  free energy =  -0.461257720769E+03  energy without entropy=  -0.461003516495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4306532E-05  (-0.4314300E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  0.7846

  free energy =  -0.461257725075E+03  energy without entropy=  -0.461003519206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9174: real time    0.9176
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0474: real time    1.0627

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8396000E-08  (-0.8645418E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614700 magnetization 

  free energy =  -0.461257725084E+03  energy without entropy=  -0.461003521425E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.23206  -626.66991  -629.53565     0.40424     1.05194     1.18305
  Hartree     3.83776     3.49841     4.56514     0.23440     0.20765    -0.18171
  E(xc)    -439.52587  -439.46716  -439.55347    -0.00534     0.01524    -0.01749
  Local      24.77833    25.08456    22.93612    -0.75720    -0.63295    -0.03287
  n-local   377.12638   377.12638   377.12638     0.00000     0.00000     0.00000
  augment    17.15092    17.15092    17.15092     0.00000     0.00000     0.00000
  Kinetic   621.71405   619.15059   623.24691    -0.01373    -0.71538     0.35293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93800     7.96228     8.02484    -0.13763    -0.07349     1.30392
  in kB       3.12053     2.50015     2.51980    -0.04322    -0.02308     0.40943
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.79 kB
  Total+kin.     4.669       4.418       5.286       0.078      -0.034       0.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25772508 eV

  energy  without entropy=     -461.00352142  energy(sigma->0) =     -461.13062325
 
 d Force =-0.2376330E-01[-0.428E-01,-0.475E-02]  d Energy =-0.2376418E-01 0.888E-06
 d Force =-0.6458892E-01[-0.107E+00,-0.222E-01]  d Ewald  =-0.6459377E-01 0.485E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.257725  see above
  kinetic energy EKIN   =         9.873322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.76 K)
  nose potential ES     =        -9.974191
  nose kinetic   EPS    =         0.010079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348515 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5774
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        801.60        798.20

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9658: real time    6.3374


--------------------------------------- Iteration   2383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5280: real time    1.5285
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7066: real time    1.7420

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2579736E-01  (-0.7470470E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0616058 magnetization 

  free energy =  -0.461231927714E+03  energy without entropy=  -0.460978375573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1189
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0491: real time    1.0494
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2437: real time    1.2632

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5390746E-05  (-0.5388637E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0616141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.461231933104E+03  energy without entropy=  -0.460978382972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1340: real time    0.1527
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8454: real time    0.8458
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0077: real time    1.0273

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2303477E-07  (-0.8982893E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0616141 magnetization 

  free energy =  -0.461231933127E+03  energy without entropy=  -0.460978382002E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2949: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.17195  -626.65251  -629.53685     0.37820     1.07038     1.21363
  Hartree     3.85375     3.51101     4.58345     0.22474     0.22489    -0.16255
  E(xc)    -439.53023  -439.47446  -439.56459    -0.00417     0.01523    -0.01584
  Local      24.74863    25.02172    22.89148    -0.71081    -0.69946    -0.05818
  n-local   377.14448   377.14448   377.14448     0.00000     0.00000     0.00000
  augment    17.15203    17.15203    17.15203     0.00000     0.00000     0.00000
  Kinetic   621.59576   619.19521   623.39579    -0.04648    -0.72410     0.29677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88099     7.98599     8.15430    -0.15853    -0.11306     1.27383
  in kB       3.10263     2.50760     2.56045    -0.04978    -0.03550     0.39998
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.78 kB
  Total+kin.     4.641       4.402       5.301       0.065      -0.045       0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23193313 eV

  energy  without entropy=     -460.97838200  energy(sigma->0) =     -461.10515756
 
 d Force =-0.2581349E-01[-0.446E-01,-0.705E-02]  d Energy =-0.2579196E-01-0.215E-04
 d Force =-0.7631602E-01[-0.118E+00,-0.345E-01]  d Ewald  =-0.7632114E-01 0.512E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2235


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.231933  see above
  kinetic energy EKIN   =         9.774930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.70 K)
  nose potential ES     =        -9.902217
  nose kinetic   EPS    =         0.011322
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347899 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3813: real time    0.6685
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        801.56        797.89

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9539: real time    6.4416


--------------------------------------- Iteration   2384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5326: real time    1.5330
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7086: real time    1.7493

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2710363E-01  (-0.6415764E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0617571 magnetization 

  free energy =  -0.461204829474E+03  energy without entropy=  -0.460951901969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0268: real time    1.0275
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2198: real time    1.2369

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.5542970E-05  (-0.5532896E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0617717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994

  free energy =  -0.461204835017E+03  energy without entropy=  -0.460951905404E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8723: real time    0.8725
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9926: real time    1.0185

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3461355E-07  (-0.9607565E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0617717 magnetization 

  free energy =  -0.461204835052E+03  energy without entropy=  -0.460951907744E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0411: real time    0.0411
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.10243  -626.63137  -629.54125     0.34769     1.08474     1.23617
  Hartree     3.87349     3.52694     4.60268     0.21279     0.24125    -0.14506
  E(xc)    -439.53447  -439.48195  -439.57672    -0.00295     0.01516    -0.01427
  Local      24.70529    24.95135    22.84883    -0.65792    -0.76106    -0.07861
  n-local   377.16459   377.16459   377.16459     0.00000     0.00000     0.00000
  augment    17.15331    17.15331    17.15331     0.00000     0.00000     0.00000
  Kinetic   621.47881   619.25372   623.53318    -0.07738    -0.73048     0.23974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82710     8.02510     8.27314    -0.17776    -0.15038     1.23799
  in kB       3.08571     2.51988     2.59776    -0.05582    -0.04722     0.38873
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.77 kB
  Total+kin.     4.615       4.390       5.309       0.052      -0.056       0.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20483505 eV

  energy  without entropy=     -460.95190774  energy(sigma->0) =     -461.07837140
 
 d Force =-0.2711628E-01[-0.457E-01,-0.858E-02]  d Energy =-0.2709808E-01-0.182E-04
 d Force =-0.8625257E-01[-0.128E+00,-0.450E-01]  d Ewald  =-0.8625735E-01 0.477E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.204835  see above
  kinetic energy EKIN   =         9.673036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.54 K)
  nose potential ES     =        -9.827303
  nose kinetic   EPS    =         0.011845
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347257 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5574
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        801.72        797.54

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9552: real time    6.3320


--------------------------------------- Iteration   2385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1226
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5470: real time    1.5473
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7234: real time    1.7663

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2756021E-01  (-0.5690062E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619228 magnetization 

  free energy =  -0.461177274805E+03  energy without entropy=  -0.460924934470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0317: real time    1.0321
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2225: real time    1.2396

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.5242313E-05  (-0.5253739E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7284
  0.7284

  free energy =  -0.461177280047E+03  energy without entropy=  -0.460924943944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1223
    SETDIJ:  cpu time    0.0259: real time    0.0267
     EDDAV:  cpu time    0.9286: real time    0.9290
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0562: real time    1.0806

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1979652E-07  (-0.9142436E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619348 magnetization 

  free energy =  -0.461177280067E+03  energy without entropy=  -0.460924941651E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.02432  -626.60747  -629.54888     0.31309     1.09455     1.25034
  Hartree     3.89534     3.54729     4.62293     0.19856     0.25647    -0.12927
  E(xc)    -439.53790  -439.48988  -439.58912    -0.00164     0.01503    -0.01273
  Local      24.65055    24.87373    22.80826    -0.59859    -0.81669    -0.09400
  n-local   377.18649   377.18649   377.18649     0.00000     0.00000     0.00000
  augment    17.15466    17.15466    17.15466     0.00000     0.00000     0.00000
  Kinetic   621.36372   619.32441   623.65819    -0.10613    -0.73431     0.18237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77705     8.07773     8.38102    -0.19472    -0.18496     1.19672
  in kB       3.06999     2.53640     2.63164    -0.06114    -0.05808     0.37577
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.76 kB
  Total+kin.     4.591       4.381       5.311       0.040      -0.067       0.417


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17728007 eV

  energy  without entropy=     -460.92494165  energy(sigma->0) =     -461.05111086
 
 d Force =-0.2758656E-01[-0.458E-01,-0.939E-02]  d Energy =-0.2755498E-01-0.316E-04
 d Force =-0.9436872E-01[-0.135E+00,-0.537E-01]  d Ewald  =-0.9437338E-01 0.466E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.177280  see above
  kinetic energy EKIN   =         9.571033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.37 K)
  nose potential ES     =        -9.751964
  nose kinetic   EPS    =         0.011583
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346629 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5729
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        801.52        797.85

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9870: real time    6.3764


--------------------------------------- Iteration   2386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5642: real time    1.5644
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7396: real time    1.7766

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2722676E-01  (-0.6170621E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0620845 magnetization 

  free energy =  -0.461150053291E+03  energy without entropy=  -0.460898265956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0496: real time    1.0501
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2343: real time    1.2543

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7923111E-05  (-0.7897487E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0620937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.6476

  free energy =  -0.461150061214E+03  energy without entropy=  -0.460898271618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9511: real time    0.9513
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0753: real time    1.0924

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4302592E-07  (-0.1411960E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0620937 magnetization 

  free energy =  -0.461150061257E+03  energy without entropy=  -0.460898275229E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0660
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.93846  -626.58171  -629.55981     0.27483     1.09943     1.25585
  Hartree     3.91992     3.57014     4.64395     0.18209     0.27032    -0.11518
  E(xc)    -439.54021  -439.49856  -439.60064    -0.00023     0.01482    -0.01116
  Local      24.58452    24.79223    22.76997    -0.53299    -0.86539    -0.10420
  n-local   377.21177   377.21177   377.21177     0.00000     0.00000     0.00000
  augment    17.15599    17.15599    17.15599     0.00000     0.00000     0.00000
  Kinetic   621.25069   619.40495   623.77091    -0.13284    -0.73592     0.12494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73274     8.14332     8.48066    -0.20914    -0.21674     1.15024
  in kB       3.05607     2.55700     2.66292    -0.06567    -0.06805     0.36118
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.75 kB
  Total+kin.     4.572       4.377       5.310       0.030      -0.079       0.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15006126 eV

  energy  without entropy=     -460.89827523  energy(sigma->0) =     -461.02416824
 
 d Force =-0.2721677E-01[-0.452E-01,-0.926E-02]  d Energy =-0.2721881E-01 0.204E-05
 d Force =-0.1006840E+00[-0.141E+00,-0.606E-01]  d Ewald  =-0.1006879E+00 0.398E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.150061  see above
  kinetic energy EKIN   =         9.472218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.30 K)
  nose potential ES     =        -9.678716
  nose kinetic   EPS    =         0.010572
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345987 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5609
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        801.29        798.63

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0349: real time    6.3980


--------------------------------------- Iteration   2387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5424: real time    1.5429
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7188: real time    1.7585

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2617463E-01  (-0.5634154E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622317 magnetization 

  free energy =  -0.461123886588E+03  energy without entropy=  -0.460872611520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0489: real time    1.0494
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2402: real time    1.2592

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8827311E-05  (-0.8838642E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054

  free energy =  -0.461123895415E+03  energy without entropy=  -0.460872622759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9075: real time    0.9077
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0251: real time    1.0528

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7216931E-07  (-0.1360169E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622425 magnetization 

  free energy =  -0.461123895487E+03  energy without entropy=  -0.460872621207E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.84573  -626.55495  -629.57403     0.23341     1.09912     1.25254
  Hartree     3.94581     3.59631     4.66592     0.16330     0.28257    -0.10283
  E(xc)    -439.54171  -439.50824  -439.61015     0.00123     0.01456    -0.00955
  Local      24.50953    24.70723    22.73388    -0.46127    -0.90643    -0.10910
  n-local   377.23972   377.23972   377.23972     0.00000     0.00000     0.00000
  augment    17.15724    17.15724    17.15724     0.00000     0.00000     0.00000
  Kinetic   621.13976   619.49347   623.87114    -0.15720    -0.73499     0.06796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.69313     8.21928     8.57222    -0.22052    -0.24517     1.09903
  in kB       3.04364     2.58085     2.69167    -0.06924    -0.07698     0.34509
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.75 kB
  Total+kin.     4.556       4.376       5.305       0.020      -0.090       0.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12389549 eV

  energy  without entropy=     -460.87262121  energy(sigma->0) =     -460.99825835
 
 d Force =-0.2618714E-01[-0.440E-01,-0.841E-02]  d Energy =-0.2616577E-01-0.214E-04
 d Force =-0.1052717E+00[-0.145E+00,-0.658E-01]  d Ewald  =-0.1052751E+00 0.342E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.123895  see above
  kinetic energy EKIN   =         9.379536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.42 K)
  nose potential ES     =        -9.609997
  nose kinetic   EPS    =         0.008949
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345408 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5702
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        801.60        798.20

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9745: real time    6.3585


--------------------------------------- Iteration   2388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1204
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5705: real time    1.5711
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7454: real time    1.7869

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2463408E-01  (-0.6619047E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623794 magnetization 

  free energy =  -0.461099261333E+03  energy without entropy=  -0.460848463452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0486: real time    1.0489
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2363: real time    1.2590

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1090982E-04  (-0.1088837E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.461099272242E+03  energy without entropy=  -0.460848469868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9516: real time    0.9541
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0772: real time    1.1022

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6766368E-07  (-0.1643912E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623949 magnetization 

  free energy =  -0.461099272310E+03  energy without entropy=  -0.460848474407E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.74701  -626.52790  -629.59154     0.18937     1.09343     1.24032
  Hartree     3.97361     3.62410     4.68834     0.14241     0.29306    -0.09223
  E(xc)    -439.54319  -439.51880  -439.61707     0.00268     0.01432    -0.00785
  Local      24.42600    24.62148    22.70044    -0.38394    -0.93922    -0.10849
  n-local   377.26696   377.26696   377.26696     0.00000     0.00000     0.00000
  augment    17.15849    17.15849    17.15849     0.00000     0.00000     0.00000
  Kinetic   621.03090   619.58808   623.95958    -0.17934    -0.73165     0.01154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65428     8.30091     8.65372    -0.22882    -0.27006     1.04328
  in kB       3.03144     2.60648     2.71726    -0.07185    -0.08480     0.32759
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.74 kB
  Total+kin.     4.543       4.379       5.298       0.012      -0.100       0.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09927231 eV

  energy  without entropy=     -460.84847441  energy(sigma->0) =     -460.97387336
 
 d Force =-0.2460922E-01[-0.422E-01,-0.699E-02]  d Energy =-0.2462318E-01 0.140E-04
 d Force =-0.1082474E+00[-0.147E+00,-0.693E-01]  d Ewald  =-0.1082506E+00 0.317E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.099272  see above
  kinetic energy EKIN   =         9.295593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.81 K)
  nose potential ES     =        -9.548095
  nose kinetic   EPS    =         0.006925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344849 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5707
    FEWALD:  cpu time    0.0235: real time    0.0242

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        802.27        798.01

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0420: real time    6.4362


--------------------------------------- Iteration   2389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5761: real time    1.5762
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7523: real time    1.7916

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2246378E-01  (-0.5975664E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625357 magnetization 

  free energy =  -0.461076808465E+03  energy without entropy=  -0.460826448718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0508: real time    1.0510
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2406: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7856966E-05  (-0.7856172E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7000
  0.7000

  free energy =  -0.461076816322E+03  energy without entropy=  -0.460826460809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9520: real time    0.9528
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0763: real time    1.0930

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4832555E-07  (-0.1292942E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625410 magnetization 

  free energy =  -0.461076816370E+03  energy without entropy=  -0.460826458960E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.64321  -626.50120  -629.61228     0.14330     1.08232     1.21919
  Hartree     4.00199     3.65436     4.71158     0.11946     0.30162    -0.08334
  E(xc)    -439.54559  -439.52990  -439.62163     0.00403     0.01414    -0.00610
  Local      24.33635    24.53473    22.66935    -0.30143    -0.96332    -0.10245
  n-local   377.29462   377.29462   377.29462     0.00000     0.00000     0.00000
  augment    17.15966    17.15966    17.15966     0.00000     0.00000     0.00000
  Kinetic   620.92401   619.68754   624.03602    -0.19896    -0.72554    -0.04389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61633     8.38831     8.72583    -0.23359    -0.29079     0.98341
  in kB       3.01952     2.63393     2.73990    -0.07335    -0.09131     0.30879
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.74 kB
  Total+kin.     4.535       4.385       5.289       0.005      -0.110       0.333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07681637 eV

  energy  without entropy=     -460.82645896  energy(sigma->0) =     -460.95163766
 
 d Force =-0.2248013E-01[-0.399E-01,-0.506E-02]  d Energy =-0.2245594E-01-0.242E-04
 d Force =-0.1097583E+00[-0.148E+00,-0.712E-01]  d Ewald  =-0.1097610E+00 0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.076816  see above
  kinetic energy EKIN   =         9.222732
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.55 K)
  nose potential ES     =        -9.495081
  nose kinetic   EPS    =         0.004767
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344399 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5630
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.28        797.62

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0566: real time    6.4268


--------------------------------------- Iteration   2390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.5390: real time    1.5393
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7155: real time    1.7557

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1983126E-01  (-0.5798432E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0626685 magnetization 

  free energy =  -0.461056985058E+03  energy without entropy=  -0.460807038126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0488: real time    1.0497
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2575

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5178674E-05  (-0.5154066E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0626752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878

  free energy =  -0.461056990237E+03  energy without entropy=  -0.460807039681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1122
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time    0.8595: real time    0.8597
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9749: real time    1.0011

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1256876E-07  (-0.1001985E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0626752 magnetization 

  free energy =  -0.461056990249E+03  energy without entropy=  -0.460807043754E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.53523  -626.47532  -629.63616     0.09582     1.06578     1.18924
  Hartree     4.03168     3.68553     4.73510     0.09467     0.30814    -0.07615
  E(xc)    -439.54946  -439.54089  -439.62484     0.00529     0.01405    -0.00429
  Local      24.24076    24.44900    22.64134    -0.21441    -0.97838    -0.09087
  n-local   377.31396   377.31396   377.31396     0.00000     0.00000     0.00000
  augment    17.16072    17.16072    17.16072     0.00000     0.00000     0.00000
  Kinetic   620.81902   619.79017   624.10094    -0.21619    -0.71685    -0.09838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56995     8.47168     8.77958    -0.23482    -0.30726     0.91956
  in kB       3.00496     2.66010     2.75678    -0.07373    -0.09648     0.28874
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.73 kB
  Total+kin.     4.527       4.393       5.276      -0.000      -0.120       0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05699025 eV

  energy  without entropy=     -460.80704375  energy(sigma->0) =     -460.93201700
 
 d Force =-0.1984001E-01[-0.371E-01,-0.256E-02]  d Energy =-0.1982612E-01-0.139E-04
 d Force =-0.1099857E+00[-0.148E+00,-0.719E-01]  d Ewald  =-0.1099878E+00 0.210E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.056990  see above
  kinetic energy EKIN   =         9.162965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.69 K)
  nose potential ES     =        -9.452754
  nose kinetic   EPS    =         0.002755
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344024 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3774: real time    0.5708
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        803.63        797.73

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9133: real time    6.2847


--------------------------------------- Iteration   2391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5937: real time    1.5947
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7695: real time    1.8080

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1680244E-01  (-0.6724891E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627876 magnetization 

  free energy =  -0.461040187799E+03  energy without entropy=  -0.460790622152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0608: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7532028E-05  (-0.7529119E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  0.7485

  free energy =  -0.461040195331E+03  energy without entropy=  -0.460790635899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8858: real time    0.8860
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0091: real time    1.0270

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4008825E-07  (-0.1130809E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627945 magnetization 

  free energy =  -0.461040195371E+03  energy without entropy=  -0.460790632161E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.42395  -626.45061  -629.66300     0.04756     1.04391     1.15065
  Hartree     4.06117     3.71865     4.75969     0.06812     0.31255    -0.07065
  E(xc)    -439.55460  -439.55102  -439.62808     0.00649     0.01402    -0.00242
  Local      24.14163    24.36352    22.61571    -0.12354    -0.98433    -0.07380
  n-local   377.33599   377.33599   377.33599     0.00000     0.00000     0.00000
  augment    17.16164    17.16164    17.16164     0.00000     0.00000     0.00000
  Kinetic   620.71592   619.89461   624.15486    -0.23080    -0.70535    -0.15157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52631     8.56130     8.82531    -0.23218    -0.31920     0.85221
  in kB       2.99126     2.68824     2.77114    -0.07290    -0.10023     0.26759
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.73 kB
  Total+kin.     4.523       4.405       5.263      -0.004      -0.129       0.280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04019537 eV

  energy  without entropy=     -460.79063216  energy(sigma->0) =     -460.91541377
 
 d Force =-0.1681280E-01[-0.340E-01, 0.359E-03]  d Energy =-0.1679488E-01-0.179E-04
 d Force =-0.1091354E+00[-0.147E+00,-0.713E-01]  d Ewald  =-0.1091371E+00 0.170E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.040195  see above
  kinetic energy EKIN   =         9.117876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.29 K)
  nose potential ES     =        -9.422589
  nose kinetic   EPS    =         0.001161
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343747 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3754: real time    0.5770
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        802.97        797.77

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0063: real time    6.4045


--------------------------------------- Iteration   2392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5548: real time    1.5552
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7305: real time    1.7683

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1346944E-01  (-0.6592398E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628907 magnetization 

  free energy =  -0.461026725893E+03  energy without entropy=  -0.460777524274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0700: real time    1.0702
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2780

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6221602E-05  (-0.6209881E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7106
  0.7106

  free energy =  -0.461026732114E+03  energy without entropy=  -0.460777527515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1131
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8517: real time    0.8520
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9728: real time    0.9935

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2076968E-07  (-0.9725972E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0628980 magnetization 

  free energy =  -0.461026732135E+03  energy without entropy=  -0.460777531034E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3397
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.31029  -626.42730  -629.69256    -0.00080     1.01689     1.10371
  Hartree     4.09154     3.75192     4.78436     0.03999     0.31483    -0.06685
  E(xc)    -439.56017  -439.55972  -439.63259     0.00767     0.01400    -0.00050
  Local      24.03853    24.28044    22.59355    -0.02965    -0.98117    -0.05133
  n-local   377.35209   377.35209   377.35209     0.00000     0.00000     0.00000
  augment    17.16242    17.16242    17.16242     0.00000     0.00000     0.00000
  Kinetic   620.61480   619.99928   624.19834    -0.24282    -0.69116    -0.20337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.47743     8.64763     8.85410    -0.22560    -0.32660     0.78165
  in kB       2.97591     2.71535     2.78018    -0.07084    -0.10255     0.24544
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.73 kB
  Total+kin.     4.523       4.419       5.247      -0.005      -0.137       0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02673214 eV

  energy  without entropy=     -460.77753103  energy(sigma->0) =     -460.90213158
 
 d Force =-0.1349094E-01[-0.306E-01, 0.361E-02]  d Energy =-0.1346324E-01-0.277E-04
 d Force =-0.1074202E+00[-0.145E+00,-0.699E-01]  d Ewald  =-0.1074215E+00 0.126E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.026732  see above
  kinetic energy EKIN   =         9.088641
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.38 K)
  nose potential ES     =        -9.405698
  nose kinetic   EPS    =         0.000205
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343584 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5732
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        802.85        796.95

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9484: real time    6.3277


--------------------------------------- Iteration   2393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5673: real time    1.5675
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7431: real time    1.7818

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.9955287E-02  (-0.6448611E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629852 magnetization 

  free energy =  -0.461016776827E+03  energy without entropy=  -0.460767915214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1115
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0726: real time    1.0730
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5893109E-05  (-0.5887587E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  0.7304

  free energy =  -0.461016782720E+03  energy without entropy=  -0.460767926201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1073
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8661: real time    0.8667
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    1.0044

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3440346E-07  (-0.9773090E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629882 magnetization 

  free energy =  -0.461016782755E+03  energy without entropy=  -0.460767923161E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2284: real time    0.2286
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.19511  -626.40546  -629.72452    -0.04860     0.98491     1.04877
  Hartree     4.12115     3.78673     4.81008     0.01062     0.31501    -0.06466
  E(xc)    -439.56508  -439.56671  -439.63892     0.00881     0.01396     0.00148
  Local      23.93391    24.19836    22.57376     0.06619    -0.96915    -0.02372
  n-local   377.36399   377.36399   377.36399     0.00000     0.00000     0.00000
  augment    17.16308    17.16308    17.16308     0.00000     0.00000     0.00000
  Kinetic   620.51568   620.10348   624.23179    -0.25184    -0.67401    -0.25355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42614     8.73197     8.86777    -0.21481    -0.32928     0.70832
  in kB       2.95980     2.74184     2.78448    -0.06745    -0.10339     0.22241
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.73 kB
  Total+kin.     4.525       4.435       5.229      -0.005      -0.144       0.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01678275 eV

  energy  without entropy=     -460.76792316  energy(sigma->0) =     -460.89235296
 
 d Force =-0.9964816E-02[-0.270E-01, 0.709E-02]  d Energy =-0.9949380E-02-0.154E-04
 d Force =-0.1050660E+00[-0.142E+00,-0.677E-01]  d Ewald  =-0.1050670E+00 0.963E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.016783  see above
  kinetic energy EKIN   =         9.076034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.99 K)
  nose potential ES     =        -9.402803
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343514 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5740
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        803.24        796.80

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9788: real time    6.3547


--------------------------------------- Iteration   2394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5741: real time    1.5745
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    1.7530: real time    1.7915

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6303724E-02  (-0.7084204E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0630666 magnetization 

  free energy =  -0.461010478996E+03  energy without entropy=  -0.460761946098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0629: real time    1.0631
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8287614E-05  (-0.8277615E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0630646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6457
  0.6457

  free energy =  -0.461010487284E+03  energy without entropy=  -0.460761951296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9199: real time    0.9201
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0445: real time    1.0647

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7077506E-07  (-0.1326553E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0630646 magnetization 

  free energy =  -0.461010487355E+03  energy without entropy=  -0.460761954998E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.07933  -626.38503  -629.75846    -0.09514     0.94825     0.98627
  Hartree     4.15120     3.82145     4.83605    -0.01986     0.31307    -0.06395
  E(xc)    -439.56846  -439.57197  -439.64661     0.00985     0.01392     0.00348
  Local      23.82724    24.11891    22.55691     0.16318    -0.94850     0.00870
  n-local   377.37559   377.37559   377.37559     0.00000     0.00000     0.00000
  augment    17.16363    17.16363    17.16363     0.00000     0.00000     0.00000
  Kinetic   620.41844   620.20604   624.25630    -0.25788    -0.65415    -0.30208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37683     8.81711     8.87192    -0.19986    -0.32742     0.63242
  in kB       2.94432     2.76857     2.78578    -0.06275    -0.10281     0.19858
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.73 kB
  Total+kin.     4.533       4.456       5.211      -0.004      -0.150       0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01048735 eV

  energy  without entropy=     -460.76195500  energy(sigma->0) =     -460.88622118
 
 d Force =-0.6288778E-02[-0.233E-01, 0.107E-01]  d Energy =-0.6295400E-02 0.662E-05
 d Force =-0.1022815E+00[-0.140E+00,-0.650E-01]  d Ewald  =-0.1022826E+00 0.110E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.010487  see above
  kinetic energy EKIN   =         9.080452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.12 K)
  nose potential ES     =        -9.414216
  nose kinetic   EPS    =         0.000719
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343532 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5682
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.40        796.88

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0417: real time    6.4152


--------------------------------------- Iteration   2395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5692: real time    1.5696
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7453: real time    1.7870

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2555449E-02  (-0.7391172E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631282 magnetization 

  free energy =  -0.461007931835E+03  energy without entropy=  -0.460759707705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6967072E-05  (-0.6955987E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191

  free energy =  -0.461007938802E+03  energy without entropy=  -0.460759719997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1110
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9083: real time    0.9085
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0353: real time    1.0482

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5095171E-07  (-0.1181980E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631198 magnetization 

  free energy =  -0.461007938853E+03  energy without entropy=  -0.460759716920E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0682
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.96385  -626.36583  -629.79385    -0.13977     0.90721     0.91675
  Hartree     4.18042     3.85733     4.86311    -0.05116     0.30915    -0.06471
  E(xc)    -439.56997  -439.57571  -439.65444     0.01074     0.01386     0.00542
  Local      23.72068    24.04060    22.54158     0.26016    -0.91989     0.04559
  n-local   377.38393   377.38393   377.38393     0.00000     0.00000     0.00000
  augment    17.16404    17.16404    17.16404     0.00000     0.00000     0.00000
  Kinetic   620.32268   620.30635   624.27287    -0.26058    -0.63129    -0.34858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32646     8.89922     8.86574    -0.18061    -0.32096     0.55448
  in kB       2.92850     2.79435     2.78384    -0.05671    -0.10078     0.17411
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.74 kB
  Total+kin.     4.545       4.479       5.193       0.000      -0.156       0.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00793885 eV

  energy  without entropy=     -460.75971692  energy(sigma->0) =     -460.88382789
 
 d Force =-0.2554479E-02[-0.196E-01, 0.145E-01]  d Energy =-0.2548502E-02-0.598E-05
 d Force =-0.9928144E-01[-0.137E+00,-0.620E-01]  d Ewald  =-0.9928244E-01 0.101E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.007939  see above
  kinetic energy EKIN   =         9.101886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.79 K)
  nose potential ES     =        -9.439827
  nose kinetic   EPS    =         0.002208
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343672 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5770
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        803.05        797.38

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0383: real time    6.4091


--------------------------------------- Iteration   2396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5197: real time    1.5201
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6949: real time    1.7373

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1121614E-02  (-0.8496114E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631636 magnetization 

  free energy =  -0.461009060416E+03  energy without entropy=  -0.460761132375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6273912E-05  (-0.6248358E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  0.6098

  free energy =  -0.461009066690E+03  energy without entropy=  -0.460761137291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8796: real time    0.8798
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0038: real time    1.0227

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4130698E-07  (-0.1118624E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631560 magnetization 

  free energy =  -0.461009066731E+03  energy without entropy=  -0.460761140450E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.84960  -626.34758  -629.83009    -0.18184     0.86210     0.84081
  Hartree     4.20976     3.89318     4.89065    -0.08298     0.30335    -0.06689
  E(xc)    -439.56988  -439.57825  -439.66085     0.01149     0.01384     0.00725
  Local      23.61405    23.96448    22.52772     0.35599    -0.88381     0.08659
  n-local   377.39058   377.39058   377.39058     0.00000     0.00000     0.00000
  augment    17.16435    17.16435    17.16435     0.00000     0.00000     0.00000
  Kinetic   620.22817   620.40368   624.28292    -0.25974    -0.60582    -0.39304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27594     8.97894     8.85380    -0.15708    -0.31034     0.47473
  in kB       2.91264     2.81938     2.78009    -0.04932    -0.09745     0.14906
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.75 kB
  Total+kin.     4.560       4.505       5.175       0.006      -0.160       0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00906673 eV

  energy  without entropy=     -460.76114045  energy(sigma->0) =     -460.88510359
 
 d Force = 0.1121844E-02[-0.160E-01, 0.182E-01]  d Energy = 0.1127878E-02-0.603E-05
 d Force =-0.9627130E-01[-0.134E+00,-0.589E-01]  d Ewald  =-0.9627224E-01 0.942E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.009067  see above
  kinetic energy EKIN   =         9.139887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.97 K)
  nose potential ES     =        -9.479107
  nose kinetic   EPS    =         0.004370
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343917 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5855
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        802.54        796.72

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9450: real time    6.3342


--------------------------------------- Iteration   2397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5832: real time    1.5836
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7595: real time    1.8013

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4611114E-02  (-0.8792678E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631872 magnetization 

  free energy =  -0.461013677804E+03  energy without entropy=  -0.460766021324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1092
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2429: real time    1.2630

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7572344E-05  (-0.7551563E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  0.6765

  free energy =  -0.461013685376E+03  energy without entropy=  -0.460766034259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9117: real time    0.9120
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0382: real time    1.0577

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4630783E-07  (-0.1308978E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631807 magnetization 

  free energy =  -0.461013685422E+03  energy without entropy=  -0.460766030901E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.73750  -626.32989  -629.86643    -0.22073     0.81325     0.75910
  Hartree     4.23803     3.93008     4.91953    -0.11507     0.29581    -0.07035
  E(xc)    -439.56880  -439.58002  -439.66463     0.01209     0.01387     0.00896
  Local      23.50933    23.88895    22.51388     0.44951    -0.84111     0.13109
  n-local   377.38823   377.38823   377.38823     0.00000     0.00000     0.00000
  augment    17.16459    17.16459    17.16459     0.00000     0.00000     0.00000
  Kinetic   620.13481   620.49788   624.28735    -0.25499    -0.57760    -0.43511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.21719     9.04833     8.83104    -0.12919    -0.29577     0.39370
  in kB       2.89419     2.84117     2.77294    -0.04057    -0.09287     0.12362
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.76 kB
  Total+kin.     4.577       4.531       5.157       0.014      -0.164       0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01368542 eV

  energy  without entropy=     -460.76603090  energy(sigma->0) =     -460.88985816
 
 d Force = 0.4615437E-02[-0.126E-01, 0.219E-01]  d Energy = 0.4618691E-02-0.325E-05
 d Force =-0.9343414E-01[-0.131E+00,-0.560E-01]  d Ewald  =-0.9343555E-01 0.141E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.013685  see above
  kinetic energy EKIN   =         9.193557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.64 K)
  nose potential ES     =        -9.531118
  nose kinetic   EPS    =         0.006987
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344260 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5759
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        802.93        797.30

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0323: real time    6.4200


--------------------------------------- Iteration   2398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5914: real time    1.5918
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7670: real time    1.8071

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.7817111E-02  (-0.9767322E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0632121 magnetization 

  free energy =  -0.461021502488E+03  energy without entropy=  -0.460774093682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1214
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0601: real time    1.0608
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2761

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1004100E-04  (-0.1004613E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0632044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031

  free energy =  -0.461021512529E+03  energy without entropy=  -0.460774102769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0528: real time    1.0530
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1803: real time    1.1991

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1075605E-06  (-0.1620766E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0632044 magnetization 

  free energy =  -0.461021512636E+03  energy without entropy=  -0.460774105888E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.62850  -626.31231  -629.90205    -0.25586     0.76100     0.67237
  Hartree     4.26638     3.96675     4.94911    -0.14714     0.28664    -0.07494
  E(xc)    -439.56727  -439.58139  -439.66527     0.01255     0.01398     0.01061
  Local      23.40590    23.81491    22.50015     0.53956    -0.79251     0.17847
  n-local   377.39614   377.39614   377.39614     0.00000     0.00000     0.00000
  augment    17.16481    17.16481    17.16481     0.00000     0.00000     0.00000
  Kinetic   620.04279   620.58868   624.28715    -0.24612    -0.54698    -0.47477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16876     9.12609     8.81855    -0.09701    -0.27786     0.31175
  in kB       2.87899     2.86559     2.76902    -0.03046    -0.08725     0.09789
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.77 kB
  Total+kin.     4.600       4.564       5.145       0.023      -0.166       0.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02151264 eV

  energy  without entropy=     -460.77410589  energy(sigma->0) =     -460.89780926
 
 d Force = 0.7835404E-02[-0.956E-02, 0.252E-01]  d Energy = 0.7827214E-02 0.819E-05
 d Force =-0.9095128E-01[-0.129E+00,-0.533E-01]  d Ewald  =-0.9095288E-01 0.160E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.021513  see above
  kinetic energy EKIN   =         9.261588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.75 K)
  nose potential ES     =        -9.594536
  nose kinetic   EPS    =         0.009780
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344681 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5707
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        802.85        797.23

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1795: real time    6.5699


--------------------------------------- Iteration   2399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5501: real time    1.5504
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7259: real time    1.7647

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1080893E-01  (-0.9901999E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632335 magnetization 

  free energy =  -0.461032321460E+03  energy without entropy=  -0.460785122602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1168
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0725: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8770030E-05  (-0.8739351E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6041

  free energy =  -0.461032330230E+03  energy without entropy=  -0.460785137567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9279: real time    0.9282
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0538: real time    1.0686

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5750871E-07  (-0.1542074E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632186 magnetization 

  free energy =  -0.461032330287E+03  energy without entropy=  -0.460785134000E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.52357  -626.29434  -629.93600    -0.28671     0.70570     0.58138
  Hartree     4.29361     4.00466     4.98023    -0.17881     0.27604    -0.08049
  E(xc)    -439.56537  -439.58269  -439.66319     0.01279     0.01412     0.01224
  Local      23.30544    23.74012    22.48522     0.62489    -0.73909     0.22786
  n-local   377.39528   377.39528   377.39528     0.00000     0.00000     0.00000
  augment    17.16497    17.16497    17.16497     0.00000     0.00000     0.00000
  Kinetic   619.95239   620.67645   624.28256    -0.23284    -0.51386    -0.51153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.11126     9.19295     8.79757    -0.06068    -0.25709     0.22946
  in kB       2.86093     2.88658     2.76243    -0.01905    -0.08073     0.07205
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.78 kB
  Total+kin.     4.624       4.596       5.132       0.035      -0.168       0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03233029 eV

  energy  without entropy=     -460.78513400  energy(sigma->0) =     -460.90873214
 
 d Force = 0.1079457E-01[-0.672E-02, 0.283E-01]  d Energy = 0.1081765E-01-0.231E-04
 d Force =-0.8895779E-01[-0.127E+00,-0.510E-01]  d Ewald  =-0.8895963E-01 0.184E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.032330  see above
  kinetic energy EKIN   =         9.342356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.26 K)
  nose potential ES     =        -9.667682
  nose kinetic   EPS    =         0.012442
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345214 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3811: real time    0.5758
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        803.12        797.46

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0406: real time    6.4205


--------------------------------------- Iteration   2400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5492: real time    1.5499
       DOS:  cpu time    0.0026: real time    0.0037
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7251: real time    1.7708

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1339647E-01  (-0.9781276E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632422 magnetization 

  free energy =  -0.461045726703E+03  energy without entropy=  -0.460798691870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1411: real time    1.1413
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3319: real time    1.3499

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.7840178E-05  (-0.7845863E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  0.7646

  free energy =  -0.461045734543E+03  energy without entropy=  -0.460798699376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0522: real time    1.0525
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1708: real time    1.1934

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1032040E-06  (-0.1503811E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0632245 magnetization 

  free energy =  -0.461045734647E+03  energy without entropy=  -0.460798701625E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.42365  -626.27542  -629.96724    -0.31280     0.64766     0.48696
  Hartree     4.32115     4.04235     5.01236    -0.20978     0.26415    -0.08675
  E(xc)    -439.56269  -439.58407  -439.65942     0.01278     0.01422     0.01387
  Local      23.20668    23.66538    22.46923     0.70440    -0.68165     0.27842
  n-local   377.39046   377.39046   377.39046     0.00000     0.00000     0.00000
  augment    17.16506    17.16506    17.16506     0.00000     0.00000     0.00000
  Kinetic   619.86412   620.76130   624.27391    -0.21511    -0.47876    -0.54545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04964     9.25356     8.77287    -0.02052    -0.23439     0.14705
  in kB       2.84158     2.90561     2.75468    -0.00644    -0.07360     0.04617
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.80 kB
  Total+kin.     4.650       4.630       5.120       0.049      -0.169      -0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04573465 eV

  energy  without entropy=     -460.79870163  energy(sigma->0) =     -460.92221814
 
 d Force = 0.1343486E-01[-0.425E-02, 0.311E-01]  d Energy = 0.1340436E-01 0.305E-04
 d Force =-0.8759294E-01[-0.126E+00,-0.494E-01]  d Ewald  =-0.8759531E-01 0.237E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.045735  see above
  kinetic energy EKIN   =         9.433868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.11 K)
  nose potential ES     =        -9.748562
  nose kinetic   EPS    =         0.014670
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345759 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5717
    FEWALD:  cpu time    0.0244: real time    0.0245

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        802.46        797.11

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.2086: real time    6.6046


--------------------------------------- Iteration   2401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1204
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5901: real time    1.5903
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7661: real time    1.8098

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1558447E-01  (-0.1068125E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632340 magnetization 

  free energy =  -0.461061319014E+03  energy without entropy=  -0.460814382682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1260
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0606: real time    1.0609
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2340: real time    1.2766

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1054462E-04  (-0.1050929E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623

  free energy =  -0.461061329559E+03  energy without entropy=  -0.460814399603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0640: real time    1.0650
       DOS:  cpu time    0.0024: real time    0.0396
    --------------------------------------------
      LOOP:  cpu time    1.1931: real time    1.2519

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8649749E-07  (-0.1849944E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0632195 magnetization 

  free energy =  -0.461061329645E+03  energy without entropy=  -0.460814396416E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3337: real time    0.3366
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2346
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.32970  -626.25503  -629.99462    -0.33377     0.58719     0.38996
  Hartree     4.34741     4.08162     5.04663    -0.23995     0.25143    -0.09387
  E(xc)    -439.55879  -439.58560  -439.65529     0.01249     0.01421     0.01549
  Local      23.11155    23.58808    22.45050     0.77716    -0.62171     0.32951
  n-local   377.38424   377.38424   377.38424     0.00000     0.00000     0.00000
  augment    17.16508    17.16508    17.16508     0.00000     0.00000     0.00000
  Kinetic   619.77834   620.84407   624.26141    -0.19256    -0.44160    -0.57607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98663     9.31097     8.74647     0.02338    -0.21049     0.06502
  in kB       2.82180     2.92364     2.74639     0.00734    -0.06609     0.02042
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.82 kB
  Total+kin.     4.677       4.665       5.108       0.064      -0.170      -0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06132965 eV

  energy  without entropy=     -460.81439642  energy(sigma->0) =     -460.93786303
 
 d Force = 0.1564512E-01[-0.225E-02, 0.335E-01]  d Energy = 0.1559500E-01 0.501E-04
 d Force =-0.8695056E-01[-0.125E+00,-0.484E-01]  d Ewald  =-0.8695335E-01 0.279E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.3601


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0387

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.061330  see above
  kinetic energy EKIN   =         9.533713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.21 K)
  nose potential ES     =        -9.834917
  nose kinetic   EPS    =         0.016199
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346336 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6500
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        802.42        797.23

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1771: real time    7.0196


--------------------------------------- Iteration   2402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1214
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4832: real time    1.4838
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6590: real time    1.7004

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1738901E-01  (-0.9632365E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0632191 magnetization 

  free energy =  -0.461078718573E+03  energy without entropy=  -0.460831807134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1170
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0480: real time    1.0483
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2379: real time    1.2596

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4866089E-05  (-0.4853436E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104

  free energy =  -0.461078723439E+03  energy without entropy=  -0.460831813218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    0.8619: real time    0.8623
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9875: real time    1.0092

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2844445E-07  (-0.9173453E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631964 magnetization 

  free energy =  -0.461078723467E+03  energy without entropy=  -0.460831814440E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.24268  -626.23269  -630.01688    -0.34930     0.52459     0.29123
  Hartree     4.37398     4.12061     5.08240    -0.26883     0.23797    -0.10144
  E(xc)    -439.55360  -439.58726  -439.65182     0.01196     0.01407     0.01709
  Local      23.01849    23.50959    22.42908     0.84191    -0.56014     0.38005
  n-local   377.38348   377.38348   377.38348     0.00000     0.00000     0.00000
  augment    17.16493    17.16493    17.16493     0.00000     0.00000     0.00000
  Kinetic   619.69569   620.92486   624.24503    -0.16511    -0.40290    -0.60355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.92879     9.37203     8.72474     0.07063    -0.18641    -0.01662
  in kB       2.80364     2.94281     2.73957     0.02218    -0.05853    -0.00522
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.84 kB
  Total+kin.     4.707       4.703       5.099       0.082      -0.170      -0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07872347 eV

  energy  without entropy=     -460.83181444  energy(sigma->0) =     -460.95526895
 
 d Force = 0.1736381E-01[-0.744E-03, 0.355E-01]  d Energy = 0.1739382E-01-0.300E-04
 d Force =-0.8709879E-01[-0.126E+00,-0.482E-01]  d Ewald  =-0.8710168E-01 0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.078723  see above
  kinetic energy EKIN   =         9.639145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.48 K)
  nose potential ES     =        -9.924285
  nose kinetic   EPS    =         0.016838
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347026 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5439
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        803.55        797.03

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.8694: real time    6.2197


--------------------------------------- Iteration   2403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1164
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5650: real time    1.5654
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7404: real time    1.7763

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1856497E-01  (-0.9631648E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631827 magnetization 

  free energy =  -0.461097288413E+03  energy without entropy=  -0.460850309685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1107
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6830150E-05  (-0.6802163E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526

  free energy =  -0.461097295243E+03  energy without entropy=  -0.460850322893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1146
    SETDIJ:  cpu time    0.0432: real time    0.0434
     EDDAV:  cpu time    0.9282: real time    0.9289
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0719: real time    1.0900

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3040077E-07  (-0.1259339E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631671 magnetization 

  free energy =  -0.461097295273E+03  energy without entropy=  -0.460850319886E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.16351  -626.20797  -630.03270    -0.35918     0.46015     0.19164
  Hartree     4.39990     4.16086     5.12049    -0.29621     0.22411    -0.10933
  E(xc)    -439.54765  -439.58903  -439.64928     0.01124     0.01381     0.01861
  Local      22.92871    23.42771    22.40348     0.89772    -0.49839     0.42905
  n-local   377.38404   377.38404   377.38404     0.00000     0.00000     0.00000
  augment    17.16472    17.16472    17.16472     0.00000     0.00000     0.00000
  Kinetic   619.61693   621.00492   624.22464    -0.13273    -0.36265    -0.62747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87164     9.43376     8.70389     0.12083    -0.16297    -0.09750
  in kB       2.78569     2.96220     2.73302     0.03794    -0.05117    -0.03062
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.86 kB
  Total+kin.     4.737       4.744       5.089       0.101      -0.169      -0.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09729527 eV

  energy  without entropy=     -460.85031989  energy(sigma->0) =     -460.97380758
 
 d Force = 0.1854659E-01[ 0.193E-03, 0.369E-01]  d Energy = 0.1857181E-01-0.252E-04
 d Force =-0.8806315E-01[-0.127E+00,-0.488E-01]  d Ewald  =-0.8806671E-01 0.356E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2258


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.097295  see above
  kinetic energy EKIN   =         9.747137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.84 K)
  nose potential ES     =       -10.014064
  nose kinetic   EPS    =         0.016496
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347726 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5750
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        802.97        797.38

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0458: real time    6.4565


--------------------------------------- Iteration   2404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5633: real time    1.5635
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7390: real time    1.7784

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1921576E-01  (-0.9405835E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0631536 magnetization 

  free energy =  -0.461116511000E+03  energy without entropy=  -0.460869364058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1109
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0477: real time    1.0479
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2339: real time    1.2532

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7166971E-05  (-0.7175787E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0631369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  0.8165

  free energy =  -0.461116518167E+03  energy without entropy=  -0.460869371992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9186: real time    0.9190
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0433: real time    1.0581

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7553581E-07  (-0.1110820E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0631369 magnetization 

  free energy =  -0.461116518243E+03  energy without entropy=  -0.460869372862E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.09309  -626.18055  -630.04070    -0.36331     0.39412     0.09206
  Hartree     4.42625     4.20091     5.16037    -0.32189     0.21004    -0.11743
  E(xc)    -439.54200  -439.59082  -439.64726     0.01036     0.01342     0.02001
  Local      22.84139    23.34368    22.37318     0.94382    -0.43754     0.47567
  n-local   377.37756   377.37756   377.37756     0.00000     0.00000     0.00000
  augment    17.16448    17.16448    17.16448     0.00000     0.00000     0.00000
  Kinetic   619.54220   621.08447   624.20106    -0.09552    -0.32136    -0.64784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80529     9.48823     8.67720     0.17346    -0.14131    -0.17752
  in kB       2.76486     2.97930     2.72464     0.05447    -0.04437    -0.05574
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.88 kB
  Total+kin.     4.765       4.784       5.078       0.121      -0.169      -0.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11651824 eV

  energy  without entropy=     -460.86937286  energy(sigma->0) =     -460.99294555
 
 d Force = 0.1923296E-01[ 0.715E-03, 0.378E-01]  d Energy = 0.1922297E-01 0.999E-05
 d Force =-0.8983117E-01[-0.129E+00,-0.502E-01]  d Ewald  =-0.8983498E-01 0.381E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.116518  see above
  kinetic energy EKIN   =         9.854527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.17 K)
  nose potential ES     =       -10.101588
  nose kinetic   EPS    =         0.015193
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348387 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5758
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        802.97        797.62

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0096: real time    6.3862


--------------------------------------- Iteration   2405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4899: real time    1.4901
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6659: real time    1.7034

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1935761E-01  (-0.8794135E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631254 magnetization 

  free energy =  -0.461135875777E+03  energy without entropy=  -0.460888442444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1099
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2642

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3951023E-05  (-0.3904993E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5928
  0.5928

  free energy =  -0.461135879728E+03  energy without entropy=  -0.460888450722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8412: real time    0.8415
       DOS:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.9670: real time    0.9865

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1727312E-07  (-0.9100049E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631056 magnetization 

  free energy =  -0.461135879711E+03  energy without entropy=  -0.460888448440E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0640
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.03226  -626.15025  -630.03946    -0.36167     0.32679    -0.00672
  Hartree     4.45192     4.24237     5.20320    -0.34561     0.19617    -0.12553
  E(xc)    -439.53779  -439.59255  -439.64488     0.00930     0.01290     0.02122
  Local      22.75789    23.25546    22.33608     0.97951    -0.37905     0.51892
  n-local   377.37068   377.37068   377.37068     0.00000     0.00000     0.00000
  augment    17.16423    17.16423    17.16423     0.00000     0.00000     0.00000
  Kinetic   619.47230   621.16441   624.17400    -0.05361    -0.27911    -0.66433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73548     9.54285     8.65235     0.22791    -0.12231    -0.25645
  in kB       2.74294     2.99645     2.71684     0.07156    -0.03840    -0.08052
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.89 kB
  Total+kin.     4.791       4.824       5.066       0.143      -0.169      -0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13587971 eV

  energy  without entropy=     -460.88844844  energy(sigma->0) =     -461.01216408
 
 d Force = 0.1935158E-01[ 0.532E-03, 0.382E-01]  d Energy = 0.1936147E-01-0.988E-05
 d Force =-0.9236697E-01[-0.132E+00,-0.524E-01]  d Ewald  =-0.9237093E-01 0.397E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.135880  see above
  kinetic energy EKIN   =         9.957978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.39 K)
  nose potential ES     =       -10.184209
  nose kinetic   EPS    =         0.013067
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349043 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5657
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        803.40        798.01

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.8693: real time    6.2306


--------------------------------------- Iteration   2406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5901: real time    1.5905
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7660: real time    1.8036

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1891851E-01  (-0.9335579E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630969 magnetization 

  free energy =  -0.461154798243E+03  energy without entropy=  -0.460906953661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0487: real time    1.0493
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2351: real time    1.2564

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6404498E-05  (-0.6391457E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  0.7309

  free energy =  -0.461154804648E+03  energy without entropy=  -0.460906961247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8979: real time    0.8982
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0117: real time    1.0407

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3618197E-07  (-0.1010747E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630770 magnetization 

  free energy =  -0.461154804684E+03  energy without entropy=  -0.460906961461E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0619
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.98178  -626.11702  -630.02758    -0.35439     0.25838    -0.10395
  Hartree     4.47831     4.28345     5.24810    -0.36709     0.18261    -0.13342
  E(xc)    -439.53563  -439.59426  -439.64137     0.00801     0.01226     0.02221
  Local      22.67686    23.16491    22.29204     1.00422    -0.32398     0.55788
  n-local   377.37060   377.37060   377.37060     0.00000     0.00000     0.00000
  augment    17.16399    17.16399    17.16399     0.00000     0.00000     0.00000
  Kinetic   619.40763   621.24514   624.14378    -0.00731    -0.23636    -0.67712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66848     9.60531     8.63807     0.28344    -0.10709    -0.33440
  in kB       2.72190     3.01606     2.71235     0.08900    -0.03363    -0.10500
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.91 kB
  Total+kin.     4.816       4.867       5.056       0.166      -0.168      -0.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15480468 eV

  energy  without entropy=     -460.90696146  energy(sigma->0) =     -461.03088307
 
 d Force = 0.1890624E-01[-0.637E-04, 0.379E-01]  d Energy = 0.1892497E-01-0.187E-04
 d Force =-0.9558892E-01[-0.136E+00,-0.553E-01]  d Ewald  =-0.9559287E-01 0.394E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.154805  see above
  kinetic energy EKIN   =        10.054152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.38 K)
  nose potential ES     =       -10.259373
  nose kinetic   EPS    =         0.010363
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349663 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5810
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        802.42        797.23

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0017: real time    6.3950


--------------------------------------- Iteration   2407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0339: real time    1.0343
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2102: real time    1.2504

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1803982E-01  (-0.8413752E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0630676 magnetization 

  free energy =  -0.461172844463E+03  energy without entropy=  -0.460924455491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1414
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0941: real time    1.0944
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2795: real time    1.3308

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2166486E-05  (-0.2126447E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0630458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  0.6565

  free energy =  -0.461172846629E+03  energy without entropy=  -0.460924460686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8513: real time    0.8520
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9765: real time    0.9945

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.3915193E-07  (-0.5932049E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0630458 magnetization 

  free energy =  -0.461172846590E+03  energy without entropy=  -0.460924459228E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.94235  -626.08099  -630.00366    -0.34167     0.18915    -0.19896
  Hartree     4.50425     4.32546     5.29600    -0.38626     0.16976    -0.14105
  E(xc)    -439.53540  -439.59615  -439.63648     0.00649     0.01156     0.02296
  Local      22.59942    23.07074    22.23933     1.01777    -0.27360     0.59184
  n-local   377.36464   377.36464   377.36464     0.00000     0.00000     0.00000
  augment    17.16374    17.16374    17.16374     0.00000     0.00000     0.00000
  Kinetic   619.34931   621.32706   624.10979     0.04291    -0.19327    -0.68595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59212     9.66301     8.62187     0.33924    -0.09641    -0.41115
  in kB       2.69792     3.03418     2.70726     0.10652    -0.03027    -0.12910
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.93 kB
  Total+kin.     4.834       4.907       5.043       0.189      -0.168      -0.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17284659 eV

  energy  without entropy=     -460.92445923  energy(sigma->0) =     -461.04865291
 
 d Force = 0.1802750E-01[-0.111E-02, 0.372E-01]  d Energy = 0.1804191E-01-0.144E-04
 d Force =-0.9938433E-01[-0.140E+00,-0.589E-01]  d Ewald  =-0.9938790E-01 0.357E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.172847  see above
  kinetic energy EKIN   =        10.139941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.04 K)
  nose potential ES     =       -10.324710
  nose kinetic   EPS    =         0.007401
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350215 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5553
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        802.66        796.88

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.4452: real time    5.8329


--------------------------------------- Iteration   2408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.3588: real time    1.3590
       DOS:  cpu time    0.0024: real time    0.0062
    CHARGE:  cpu time    0.0602: real time    0.0618
    MIXING:  cpu time    0.0045: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.5350: real time    1.5794

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.1665827E-01  (-0.8448881E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630325 magnetization 

  free energy =  -0.461189504895E+03  energy without entropy=  -0.460940435771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1092
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2621

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2930666E-05  (-0.2918269E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706

  free energy =  -0.461189507826E+03  energy without entropy=  -0.460940442460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1208
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8235: real time    0.8239
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9490: real time    0.9736

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.9148607E-08  (-0.5774440E-07)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630145 magnetization 

  free energy =  -0.461189507835E+03  energy without entropy=  -0.460940441108E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.91455  -626.04248  -629.96636    -0.32382     0.11935    -0.29117
  Hartree     4.53111     4.36676     5.34626    -0.40301     0.15779    -0.14818
  E(xc)    -439.53623  -439.59850  -439.63068     0.00474     0.01087     0.02350
  Local      22.52388    22.97501    22.17801     1.02019    -0.22891     0.61996
  n-local   377.36829   377.36829   377.36829     0.00000     0.00000     0.00000
  augment    17.16351    17.16351    17.16351     0.00000     0.00000     0.00000
  Kinetic   619.29821   621.41058   624.07157     0.09647    -0.15031    -0.69092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52273     9.73167     8.61910     0.39458    -0.09121    -0.48682
  in kB       2.67613     3.05574     2.70639     0.12390    -0.02864    -0.15286
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.94 kB
  Total+kin.     4.852       4.950       5.032       0.213      -0.169      -0.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18950783 eV

  energy  without entropy=     -460.94044111  energy(sigma->0) =     -461.06497447
 
 d Force = 0.1664011E-01[-0.273E-02, 0.360E-01]  d Energy = 0.1666124E-01-0.211E-04
 d Force =-0.1036093E+00[-0.144E+00,-0.629E-01]  d Ewald  =-0.1036127E+00 0.346E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.189508  see above
  kinetic energy EKIN   =        10.212373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.29 K)
  nose potential ES     =       -10.378102
  nose kinetic   EPS    =         0.004546
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350691 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5715
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        803.01        797.54

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.7225: real time    6.0846


--------------------------------------- Iteration   2409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4853: real time    1.4857
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6607: real time    1.6975

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1481640E-01  (-0.9004176E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0630009 magnetization 

  free energy =  -0.461204324222E+03  energy without entropy=  -0.460954441824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0845: real time    1.0847
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.2918

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3117252E-05  (-0.3100414E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0629879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  0.7210

  free energy =  -0.461204327339E+03  energy without entropy=  -0.460954448429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1086
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8354: real time    0.8359
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9565: real time    0.9725

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1588023E-07  (-0.6255564E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0629879 magnetization 

  free energy =  -0.461204327323E+03  energy without entropy=  -0.460954447152E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89884  -626.00199  -629.91446    -0.30123     0.04925    -0.38015
  Hartree     4.55771     4.40858     5.39952    -0.41715     0.14712    -0.15485
  E(xc)    -439.53723  -439.60159  -439.62491     0.00281     0.01020     0.02383
  Local      22.45117    22.87689    22.10691     1.01152    -0.19104     0.64176
  n-local   377.37234   377.37234   377.37234     0.00000     0.00000     0.00000
  augment    17.16332    17.16332    17.16332     0.00000     0.00000     0.00000
  Kinetic   619.25562   621.49618   624.02808     0.15261    -0.10772    -0.69185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45260     9.80225     8.61930     0.44857    -0.09219    -0.56126
  in kB       2.65411     3.07790     2.70646     0.14085    -0.02895    -0.17624
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.96 kB
  Total+kin.     4.864       4.992       5.020       0.237      -0.170      -0.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20432732 eV

  energy  without entropy=     -460.95444715  energy(sigma->0) =     -461.07938724
 
 d Force = 0.1479464E-01[-0.470E-02, 0.343E-01]  d Energy = 0.1481949E-01-0.248E-04
 d Force =-0.1080896E+00[-0.149E+00,-0.673E-01]  d Ewald  =-0.1080927E+00 0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.204327  see above
  kinetic energy EKIN   =        10.268854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.05 K)
  nose potential ES     =       -10.417764
  nose kinetic   EPS    =         0.002164
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351073 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5676
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        803.63        797.03

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8735: real time    6.2354


--------------------------------------- Iteration   2410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4132: real time    1.4135
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5891: real time    1.6238

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1251869E-01  (-0.9673011E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0629861 magnetization 

  free energy =  -0.461216846031E+03  energy without entropy=  -0.460966022685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0482: real time    1.0484
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2593

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3223383E-05  (-0.3187572E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0629786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6051
  0.6051

  free energy =  -0.461216849255E+03  energy without entropy=  -0.460966030670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8285: real time    0.8287
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9549: real time    0.9711

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1038961E-07  (-0.7110193E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0629786 magnetization 

  free energy =  -0.461216849244E+03  energy without entropy=  -0.460966027920E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2143: real time    0.2144
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2261: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.89555  -625.96022  -629.84688    -0.27433    -0.02086    -0.46559
  Hartree     4.58545     4.44905     5.45502    -0.42875     0.13783    -0.16086
  E(xc)    -439.53790  -439.60546  -439.62021     0.00068     0.00955     0.02395
  Local      22.37963    22.77903    22.02634     0.99231    -0.16057     0.65665
  n-local   377.37659   377.37659   377.37659     0.00000     0.00000     0.00000
  augment    17.16327    17.16327    17.16327     0.00000     0.00000     0.00000
  Kinetic   619.22235   621.58415   623.97898     0.21047    -0.06612    -0.68881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.38234     9.87492     8.62161     0.50039    -0.10017    -0.63465
  in kB       2.63205     3.10072     2.70718     0.15712    -0.03145    -0.19928
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.97 kB
  Total+kin.     4.871       5.031       5.004       0.261      -0.172      -0.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21684924 eV

  energy  without entropy=     -460.96602792  energy(sigma->0) =     -461.09143858
 
 d Force = 0.1253757E-01[-0.715E-02, 0.322E-01]  d Energy = 0.1252192E-01 0.157E-04
 d Force =-0.1126361E+00[-0.154E+00,-0.718E-01]  d Ewald  =-0.1126384E+00 0.235E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.216849  see above
  kinetic energy EKIN   =        10.307273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.24 K)
  nose potential ES     =       -10.442301
  nose kinetic   EPS    =         0.000572
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351305 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3752: real time    0.5600
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.09        797.54

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.7549: real time    6.1174


--------------------------------------- Iteration   2411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1192
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.3667: real time    1.3670
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5433: real time    1.5819

 eigenvalue-minimisations  :   756
 total energy-change (2. order) :-0.9930991E-02  (-0.1030134E-03)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0629971 magnetization 

  free energy =  -0.461226780246E+03  energy without entropy=  -0.460974900910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1701: real time    0.2612
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0671: real time    1.0675
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3295: real time    1.4226

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3135803E-05  (-0.3107896E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0629868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735

  free energy =  -0.461226783382E+03  energy without entropy=  -0.460974906104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1095
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8325: real time    0.8328
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9591: real time    0.9710

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1817989E-07  (-0.6972395E-07)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0629868 magnetization 

  free energy =  -0.461226783364E+03  energy without entropy=  -0.460974904932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2908: real time    0.2910
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.90487  -625.91799  -629.76273    -0.24365    -0.09066    -0.54734
  Hartree     4.61296     4.48921     5.51347    -0.43759     0.13015    -0.16623
  E(xc)    -439.53853  -439.60991  -439.61731    -0.00161     0.00884     0.02386
  Local      22.31057    22.68103    21.93523     0.96290    -0.13815     0.66439
  n-local   377.38262   377.38262   377.38262     0.00000     0.00000     0.00000
  augment    17.16335    17.16335    17.16335     0.00000     0.00000     0.00000
  Kinetic   619.19928   621.67478   623.92319     0.26900    -0.02579    -0.68161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31389     9.95160     8.62634     0.54906    -0.11561    -0.70693
  in kB       2.61056     3.12480     2.70867     0.17240    -0.03630    -0.22198
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.98 kB
  Total+kin.     4.873       5.069       4.987       0.284      -0.174      -0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22678336 eV

  energy  without entropy=     -460.97490493  energy(sigma->0) =     -461.10084415
 
 d Force = 0.9922068E-02[-0.984E-02, 0.297E-01]  d Energy = 0.9934119E-02-0.121E-04
 d Force =-0.1170542E+00[-0.158E+00,-0.762E-01]  d Ewald  =-0.1170554E+00 0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2471


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.226783  see above
  kinetic energy EKIN   =        10.326106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.83 K)
  nose potential ES     =       -10.450767
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351444 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5560
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        802.54        797.54

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8148: real time    6.2775


--------------------------------------- Iteration   2412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.2215: real time    1.2223
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3966: real time    1.4372

 eigenvalue-minimisations  :   652
 total energy-change (2. order) :-0.7179685E-02  (-0.1050638E-03)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0630185 magnetization 

  free energy =  -0.461233963067E+03  energy without entropy=  -0.460980928707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0700: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2579: real time    1.2855

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2969150E-05  (-0.2953991E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0630082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.461233966036E+03  energy without entropy=  -0.460980937093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1121
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8238: real time    0.8242
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9488: real time    0.9649

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1694707E-07  (-0.6975892E-07)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0630082 magnetization 

  free energy =  -0.461233966019E+03  energy without entropy=  -0.460980933279E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2279: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.92683  -625.87629  -629.66136    -0.20968    -0.15980    -0.62540
  Hartree     4.64163     4.52730     5.57405    -0.44390     0.12426    -0.17087
  E(xc)    -439.53997  -439.61448  -439.61637    -0.00406     0.00802     0.02354
  Local      22.24255    22.58560    21.83403     0.92430    -0.12417     0.66476
  n-local   377.38965   377.38965   377.38965     0.00000     0.00000     0.00000
  augment    17.16355    17.16355    17.16355     0.00000     0.00000     0.00000
  Kinetic   619.18663   621.76811   623.86045     0.32719     0.01265    -0.67031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.24571    10.03195     8.63251     0.59386    -0.13904    -0.77828
  in kB       2.58915     3.15003     2.71060     0.18647    -0.04366    -0.24438
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.98 kB
  Total+kin.     4.868       5.105       4.968       0.306      -0.178      -0.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23396602 eV

  energy  without entropy=     -460.98093328  energy(sigma->0) =     -461.10744965
 
 d Force = 0.7170232E-02[-0.126E-01, 0.269E-01]  d Energy = 0.7182656E-02-0.124E-04
 d Force =-0.1211179E+00[-0.162E+00,-0.804E-01]  d Ewald  =-0.1211183E+00 0.454E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.233966  see above
  kinetic energy EKIN   =        10.324643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.78 K)
  nose potential ES     =       -10.442696
  nose kinetic   EPS    =         0.000559
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351459 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5586
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        802.42        797.70

    ORTHCH:  cpu time    0.1025: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.5873: real time    5.9523


--------------------------------------- Iteration   2413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.2573: real time    1.2575
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.4343: real time    1.4710

 eigenvalue-minimisations  :   676
 total energy-change (2. order) :-0.4289625E-02  (-0.1039303E-03)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0630506 magnetization 

  free energy =  -0.461238255661E+03  energy without entropy=  -0.460983995057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1099
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0629: real time    1.0634
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2446: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2917789E-05  (-0.2890934E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0630452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  0.5840

  free energy =  -0.461238258579E+03  energy without entropy=  -0.460984000029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1073
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8394: real time    0.8396
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9603: real time    0.9755

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.9089490E-08  (-0.6791898E-07)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0630452 magnetization 

  free energy =  -0.461238258570E+03  energy without entropy=  -0.460983999254E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.96130  -625.83617  -629.54237    -0.17298    -0.22788    -0.69996
  Hartree     4.66996     4.56434     5.63736    -0.44763     0.12031    -0.17485
  E(xc)    -439.54321  -439.61870  -439.61704    -0.00663     0.00702     0.02296
  Local      22.17719    22.49275    21.72183     0.87738    -0.11892     0.65783
  n-local   377.40637   377.40637   377.40637     0.00000     0.00000     0.00000
  augment    17.16386    17.16386    17.16386     0.00000     0.00000     0.00000
  Kinetic   619.18489   621.86394   623.79014     0.38389     0.04886    -0.65467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18627    10.12490     8.64867     0.63403    -0.17061    -0.84869
  in kB       2.57048     3.17921     2.71568     0.19908    -0.05357    -0.26649
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.98 kB
  Total+kin.     4.860       5.140       4.948       0.327      -0.182      -0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23825857 eV

  energy  without entropy=     -460.98399925  energy(sigma->0) =     -461.11112891
 
 d Force = 0.4337317E-02[-0.154E-01, 0.241E-01]  d Energy = 0.4292550E-02 0.448E-04
 d Force =-0.1246305E+00[-0.165E+00,-0.841E-01]  d Ewald  =-0.1246303E+00-0.166E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.238259  see above
  kinetic energy EKIN   =        10.302867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.10 K)
  nose potential ES     =       -10.418126
  nose kinetic   EPS    =         0.002226
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351291 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5493
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        802.42        797.54

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.6232: real time    5.9681


--------------------------------------- Iteration   2414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4539: real time    1.4542
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6292: real time    1.6696

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1497999E-02  (-0.1032165E-03)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0630937 magnetization 

  free energy =  -0.461239756578E+03  energy without entropy=  -0.460984223724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3711517E-05  (-0.3713713E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0630915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7074
  0.7074

  free energy =  -0.461239760289E+03  energy without entropy=  -0.460984231106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8221: real time    0.8229
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9466: real time    0.9686

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.6397386E-08  (-0.7295616E-07)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0630915 magnetization 

  free energy =  -0.461239760295E+03  energy without entropy=  -0.460984227778E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0612
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.00802  -625.79879  -629.40564    -0.13404    -0.29448    -0.77132
  Hartree     4.69958     4.59827     5.70225    -0.44893     0.11844    -0.17814
  E(xc)    -439.54885  -439.62224  -439.61866    -0.00925     0.00588     0.02210
  Local      22.11281    22.40588    21.59957     0.82326    -0.12257     0.64378
  n-local   377.41438   377.41438   377.41438     0.00000     0.00000     0.00000
  augment    17.16423    17.16423    17.16423     0.00000     0.00000     0.00000
  Kinetic   619.19420   621.96138   623.71229     0.43801     0.08228    -0.63480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11685    10.21161     8.65692     0.66905    -0.21045    -0.91840
  in kB       2.54869     3.20644     2.71827     0.21008    -0.06608    -0.28838
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.98 kB
  Total+kin.     4.842       5.170       4.925       0.346      -0.188      -0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23976030 eV

  energy  without entropy=     -460.98422778  energy(sigma->0) =     -461.11199404
 
 d Force = 0.1491903E-02[-0.182E-01, 0.212E-01]  d Energy = 0.1501726E-02-0.982E-05
 d Force =-0.1273862E+00[-0.168E+00,-0.871E-01]  d Ewald  =-0.1273851E+00-0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.239760  see above
  kinetic energy EKIN   =        10.261456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.82 K)
  nose potential ES     =       -10.377592
  nose kinetic   EPS    =         0.004840
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351057 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6053
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        802.97        798.32

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.8085: real time    6.2136


--------------------------------------- Iteration   2415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5014: real time    1.5018
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6775: real time    1.7194

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1187596E-02  (-0.1004693E-03)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0631450 magnetization 

  free energy =  -0.461238572693E+03  energy without entropy=  -0.460981752332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1156
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0738: real time    1.0743
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2855

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4268531E-05  (-0.4245553E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0631458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791

  free energy =  -0.461238576961E+03  energy without entropy=  -0.460981756540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8770: real time    0.8772
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0024: real time    1.0210

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.3000878E-08  (-0.8142538E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0631458 magnetization 

  free energy =  -0.461238576958E+03  energy without entropy=  -0.460981756696E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.06660  -625.76531  -629.25135    -0.09335    -0.35913    -0.83994
  Hartree     4.72876     4.63022     5.76935    -0.44788     0.11870    -0.18092
  E(xc)    -439.55674  -439.62510  -439.62060    -0.01189     0.00464     0.02095
  Local      22.05122    22.32515    21.46647     0.76315    -0.13502     0.62302
  n-local   377.43027   377.43027   377.43027     0.00000     0.00000     0.00000
  augment    17.16466    17.16466    17.16466     0.00000     0.00000     0.00000
  Kinetic   619.21480   622.05946   623.62689     0.48839     0.11266    -0.61050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05488    10.30787     8.67421     0.69842    -0.25815    -0.98740
  in kB       2.52923     3.23667     2.72370     0.21930    -0.08106    -0.31004
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.97 kB
  Total+kin.     4.819       5.199       4.902       0.363      -0.196      -0.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23857696 eV

  energy  without entropy=     -460.98175670  energy(sigma->0) =     -461.11016683
 
 d Force =-0.1204183E-02[-0.208E-01, 0.184E-01]  d Energy =-0.1183337E-02-0.208E-04
 d Force =-0.1292087E+00[-0.169E+00,-0.893E-01]  d Ewald  =-0.1292065E+00-0.222E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.238577  see above
  kinetic energy EKIN   =        10.201847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.97 K)
  nose potential ES     =       -10.322117
  nose kinetic   EPS    =         0.008128
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350720 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5515
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.48        797.70

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9390: real time    6.2937


--------------------------------------- Iteration   2416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1260
    SETDIJ:  cpu time    0.0265: real time    0.0274
     EDDAV:  cpu time    1.1070: real time    1.1075
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2833: real time    1.3297

 eigenvalue-minimisations  :   572
 total energy-change (2. order) : 0.3665588E-02  (-0.9815864E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0632035 magnetization 

  free energy =  -0.461234911373E+03  energy without entropy=  -0.460976816486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1067
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.1291: real time    1.1293
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3165: real time    1.3322

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2544572E-05  (-0.2535446E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0632066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479

  free energy =  -0.461234913918E+03  energy without entropy=  -0.460976823987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1202
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8324: real time    0.8326
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9632: real time    0.9805

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1356966E-07  (-0.5776519E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0632066 magnetization 

  free energy =  -0.461234913904E+03  energy without entropy=  -0.460976819643E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.13651  -625.73684  -629.07996    -0.05135    -0.42135    -0.90639
  Hartree     4.75914     4.65798     5.83743    -0.44468     0.12115    -0.18319
  E(xc)    -439.56619  -439.62761  -439.62247    -0.01444     0.00338     0.01958
  Local      21.99070    22.25436    21.32379     0.69843    -0.15611     0.59599
  n-local   377.44820   377.44820   377.44820     0.00000     0.00000     0.00000
  augment    17.16514    17.16514    17.16514     0.00000     0.00000     0.00000
  Kinetic   619.24652   622.15664   623.53453     0.53397     0.13960    -0.58199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.99551    10.40638     8.69516     0.72193    -0.31332    -1.05600
  in kB       2.51059     3.26760     2.73028     0.22669    -0.09838    -0.33158
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.97 kB
  Total+kin.     4.792       5.226       4.879       0.378      -0.204      -0.485


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23491390 eV

  energy  without entropy=     -460.97681964  energy(sigma->0) =     -461.10586677
 
 d Force =-0.3672673E-02[-0.232E-01, 0.158E-01]  d Energy =-0.3663054E-02-0.962E-05
 d Force =-0.1299364E+00[-0.169E+00,-0.904E-01]  d Ewald  =-0.1299334E+00-0.291E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.234914  see above
  kinetic energy EKIN   =        10.126081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.61 K)
  nose potential ES     =       -10.253171
  nose kinetic   EPS    =         0.011733
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350271 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5507
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        803.01        797.89

    ORTHCH:  cpu time    0.1006: real time    0.1005
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.5474: real time    5.8972


--------------------------------------- Iteration   2417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5176: real time    1.5180
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6934: real time    1.7320

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.5832802E-02  (-0.1048288E-03)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0632595 magnetization 

  free energy =  -0.461229081116E+03  energy without entropy=  -0.460969758004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0586: real time    1.0588
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2491: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4600637E-05  (-0.4598402E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0632649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

  free energy =  -0.461229085717E+03  energy without entropy=  -0.460969761180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8490: real time    0.8493
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9730: real time    0.9915

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2325214E-07  (-0.8854366E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0632649 magnetization 

  free energy =  -0.461229085740E+03  energy without entropy=  -0.460969762373E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3357: real time    0.3361
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.21716  -625.71448  -628.89224    -0.00841    -0.48061    -0.97134
  Hartree     4.78877     4.68285     5.90715    -0.43941     0.12575    -0.18514
  E(xc)    -439.57618  -439.63040  -439.62416    -0.01685     0.00215     0.01799
  Local      21.93324    22.19354    21.17099     0.63034    -0.18539     0.56340
  n-local   377.46956   377.46956   377.46956     0.00000     0.00000     0.00000
  augment    17.16559    17.16559    17.16559     0.00000     0.00000     0.00000
  Kinetic   619.28921   622.25158   623.43556     0.57377     0.16303    -0.54918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94153    10.50674     8.72096     0.73944    -0.37508    -1.12427
  in kB       2.49364     3.29911     2.73838     0.23218    -0.11777    -0.35302
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.96 kB
  Total+kin.     4.761       5.249       4.858       0.390      -0.214      -0.501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22908574 eV

  energy  without entropy=     -460.96976237  energy(sigma->0) =     -461.09942406
 
 d Force =-0.5851991E-02[-0.252E-01, 0.135E-01]  d Energy =-0.5828164E-02-0.238E-04
 d Force =-0.1294415E+00[-0.169E+00,-0.904E-01]  d Ewald  =-0.1294376E+00-0.391E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2141


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.229086  see above
  kinetic energy EKIN   =        10.036698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.83 K)
  nose potential ES     =       -10.172622
  nose kinetic   EPS    =         0.015259
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349751 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3744: real time    0.5615
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.55        797.85

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.8977: real time    6.2726


--------------------------------------- Iteration   2418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5400: real time    1.5405
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7154: real time    1.7531

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.7715925E-02  (-0.1099584E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0633119 magnetization 

  free energy =  -0.461221369792E+03  energy without entropy=  -0.460960886569E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0619: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2517: real time    1.2729

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5223258E-05  (-0.5189988E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0633233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  0.6392

  free energy =  -0.461221375015E+03  energy without entropy=  -0.460960897023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1138
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8908: real time    0.8910
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0168: real time    1.0337

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1556646E-07  (-0.9938480E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0633233 magnetization 

  free energy =  -0.461221375031E+03  energy without entropy=  -0.460960892933E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.30782  -625.69920  -628.68924     0.03517    -0.53638    -1.03553
  Hartree     4.81942     4.70255     5.97706    -0.43237     0.13253    -0.18681
  E(xc)    -439.58574  -439.63408  -439.62577    -0.01903     0.00093     0.01624
  Local      21.87695    22.14639    21.00989     0.56033    -0.22250     0.52599
  n-local   377.49014   377.49014   377.49014     0.00000     0.00000     0.00000
  augment    17.16605    17.16605    17.16605     0.00000     0.00000     0.00000
  Kinetic   619.34237   622.34249   623.33109     0.60695     0.18273    -0.51226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.88987    10.60284     8.74773     0.75106    -0.44269    -1.19237
  in kB       2.47742     3.32929     2.74678     0.23583    -0.13900    -0.37440
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.94 kB
  Total+kin.     4.725       5.268       4.836       0.400      -0.224      -0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22137503 eV

  energy  without entropy=     -460.96089293  energy(sigma->0) =     -461.09113398
 
 d Force =-0.7721845E-02[-0.269E-01, 0.115E-01]  d Energy =-0.7710710E-02-0.111E-04
 d Force =-0.1276258E+00[-0.166E+00,-0.890E-01]  d Ewald  =-0.1276213E+00-0.456E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.221375  see above
  kinetic energy EKIN   =         9.936583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.72 K)
  nose potential ES     =       -10.082676
  nose kinetic   EPS    =         0.018319
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349149 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5800
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        803.16        797.93

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9742: real time    6.3624


--------------------------------------- Iteration   2419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.3440: real time    1.3443
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5196: real time    1.5612

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.9252030E-02  (-0.1104771E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0633747 magnetization 

  free energy =  -0.461212122985E+03  energy without entropy=  -0.460950578644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1059: real time    1.1062
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2945: real time    1.3179

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2415674E-05  (-0.2413601E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0633868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  0.7659

  free energy =  -0.461212125401E+03  energy without entropy=  -0.460950579086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1068
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.8409: real time    0.8412
       DOS:  cpu time    0.0023: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9642: real time    0.9790

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.8252300E-08  (-0.4682791E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0633868 magnetization 

  free energy =  -0.461212125393E+03  energy without entropy=  -0.460950580653E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3330: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2937: real time    0.2942
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.40772  -625.69184  -628.47228     0.07917    -0.58810    -1.09972
  Hartree     4.84898     4.71857     6.04808    -0.42363     0.14148    -0.18844
  E(xc)    -439.59415  -439.63903  -439.62751    -0.02092    -0.00028     0.01437
  Local      21.82402    22.11253    20.84007     0.48950    -0.26693     0.48469
  n-local   377.50610   377.50610   377.50610     0.00000     0.00000     0.00000
  augment    17.16656    17.16656    17.16656     0.00000     0.00000     0.00000
  Kinetic   619.40556   622.42798   623.22202     0.63286     0.19882    -0.47129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.83786    10.68938     8.77154     0.75699    -0.51501    -1.26039
  in kB       2.46108     3.35646     2.75426     0.23769    -0.16171    -0.39576
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.93 kB
  Total+kin.     4.685       5.281       4.815       0.408      -0.236      -0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21212539 eV

  energy  without entropy=     -460.95058065  energy(sigma->0) =     -461.08135302
 
 d Force =-0.9273433E-02[-0.283E-01, 0.978E-02]  d Energy =-0.9249638E-02-0.238E-04
 d Force =-0.1244214E+00[-0.162E+00,-0.864E-01]  d Ewald  =-0.1244166E+00-0.482E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1412: real time    0.1916


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.212125  see above
  kinetic energy EKIN   =         9.828839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.38 K)
  nose potential ES     =        -9.985801
  nose kinetic   EPS    =         0.020578
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348510 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3743: real time    0.5605
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        802.97        798.28

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.7463: real time    6.1267


--------------------------------------- Iteration   2420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4578: real time    1.4587
       DOS:  cpu time    0.0024: real time    0.0068
    CHARGE:  cpu time    0.0597: real time    0.0645
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6335: real time    1.6803

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.1035169E-01  (-0.1075350E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0634418 magnetization 

  free energy =  -0.461201773714E+03  energy without entropy=  -0.460939274232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0267
     EDDAV:  cpu time    1.0574: real time    1.0579
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2433: real time    1.2699

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4056178E-05  (-0.4017400E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0634555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5314
  0.5314

  free energy =  -0.461201777771E+03  energy without entropy=  -0.460939285310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1286
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8461: real time    0.8465
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9687: real time    1.0038

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.4347385E-08  (-0.8731828E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0634555 magnetization 

  free energy =  -0.461201777766E+03  energy without entropy=  -0.460939280722E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.51600  -625.69313  -628.24291     0.12341    -0.63525    -1.16469
  Hartree     4.87921     4.72871     6.11857    -0.41343     0.15244    -0.19010
  E(xc)    -439.60092  -439.64524  -439.62952    -0.02245    -0.00148     0.01241
  Local      21.77269    22.09525    20.66382     0.41910    -0.31791     0.44041
  n-local   377.52598   377.52598   377.52598     0.00000     0.00000     0.00000
  augment    17.16712    17.16712    17.16712     0.00000     0.00000     0.00000
  Kinetic   619.47782   622.50652   623.10964     0.65107     0.21132    -0.42654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79439    10.77372     8.80121     0.75771    -0.59088    -1.32852
  in kB       2.44744     3.38294     2.76357     0.23792    -0.18554    -0.41715
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.91 kB
  Total+kin.     4.645       5.292       4.798       0.414      -0.248      -0.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20177777 eV

  energy  without entropy=     -460.93928072  energy(sigma->0) =     -461.07052924
 
 d Force =-0.1034784E-01[-0.291E-01, 0.845E-02]  d Energy =-0.1034763E-01-0.213E-06
 d Force =-0.1198050E+00[-0.157E+00,-0.823E-01]  d Ewald  =-0.1197996E+00-0.543E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.201778  see above
  kinetic energy EKIN   =         9.716824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.90 K)
  nose potential ES     =        -9.884657
  nose kinetic   EPS    =         0.021793
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347818 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5536
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        802.11        797.89

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.8300: real time    6.2158


--------------------------------------- Iteration   2421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5390: real time    1.5394
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7145: real time    1.7542

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1088010E-01  (-0.1004901E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635103 magnetization 

  free energy =  -0.461190897667E+03  energy without entropy=  -0.460927575869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0688: real time    1.0690
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2577: real time    1.2767

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5058826E-05  (-0.5056610E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.461190902726E+03  energy without entropy=  -0.460927575541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9054: real time    0.9060
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0323: real time    1.0525

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1452099E-07  (-0.9122613E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635215 magnetization 

  free energy =  -0.461190902740E+03  energy without entropy=  -0.460927578416E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.63179  -625.70357  -628.00287     0.16782    -0.67729    -1.23120
  Hartree     4.90817     4.73406     6.18906    -0.40181     0.16537    -0.19204
  E(xc)    -439.60587  -439.65223  -439.63182    -0.02360    -0.00266     0.01034
  Local      21.72509    22.09421    20.48133     0.34997    -0.37487     0.39434
  n-local   377.54538   377.54538   377.54538     0.00000     0.00000     0.00000
  augment    17.16764    17.16764    17.16764     0.00000     0.00000     0.00000
  Kinetic   619.55806   622.57677   622.99484     0.66143     0.22058    -0.37818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.75519    10.85076     8.83209     0.75381    -0.66887    -1.39674
  in kB       2.43513     3.40713     2.77327     0.23670    -0.21003    -0.43857
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.90 kB
  Total+kin.     4.604       5.299       4.783       0.418      -0.261      -0.554


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19090274 eV

  energy  without entropy=     -460.92757842  energy(sigma->0) =     -461.05924058
 
 d Force =-0.1088182E-01[-0.295E-01, 0.769E-02]  d Energy =-0.1087503E-01-0.679E-05
 d Force =-0.1138038E+00[-0.151E+00,-0.768E-01]  d Ewald  =-0.1137979E+00-0.584E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.190903  see above
  kinetic energy EKIN   =         9.603948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.39 K)
  nose potential ES     =        -9.782006
  nose kinetic   EPS    =         0.021838
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347123 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5509
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.15        797.34

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9886: real time    6.3430


--------------------------------------- Iteration   2422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4194: real time    1.4200
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5948: real time    1.6362

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1084561E-01  (-0.9404644E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635696 magnetization 

  free energy =  -0.461180057116E+03  energy without entropy=  -0.460916033939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1118
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0472: real time    1.0475
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2351: real time    1.2544

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2787142E-05  (-0.2771631E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515

  free energy =  -0.461180059903E+03  energy without entropy=  -0.460916041514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8503: real time    0.8508
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9746: real time    0.9942

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1592207E-07  (-0.5514302E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635813 magnetization 

  free energy =  -0.461180059887E+03  energy without entropy=  -0.460916037512E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.75418  -625.72355  -627.75407     0.21234    -0.71370    -1.29996
  Hartree     4.93731     4.73324     6.25852    -0.38912     0.18013    -0.19449
  E(xc)    -439.60894  -439.65932  -439.63431    -0.02438    -0.00382     0.00814
  Local      21.67994    22.11128    20.29450     0.28321    -0.43710     0.34765
  n-local   377.56087   377.56087   377.56087     0.00000     0.00000     0.00000
  augment    17.16811    17.16811    17.16811     0.00000     0.00000     0.00000
  Kinetic   619.64476   622.63776   622.87904     0.66394     0.22677    -0.32664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71637    10.91690     8.86116     0.74599    -0.74772    -1.46530
  in kB       2.42293     3.42790     2.78240     0.23424    -0.23478    -0.46010
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.88 kB
  Total+kin.     4.560       5.302       4.770       0.419      -0.274      -0.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18005989 eV

  energy  without entropy=     -460.91603751  energy(sigma->0) =     -461.04804870
 
 d Force =-0.1084550E-01[-0.291E-01, 0.746E-02]  d Energy =-0.1084285E-01-0.265E-05
 d Force =-0.1064416E+00[-0.143E+00,-0.700E-01]  d Ewald  =-0.1064351E+00-0.645E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.180060  see above
  kinetic energy EKIN   =         9.493541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.96 K)
  nose potential ES     =        -9.680634
  nose kinetic   EPS    =         0.020719
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346434 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5633
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        802.23        797.07

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.8274: real time    6.2838


--------------------------------------- Iteration   2423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4144: real time    1.4146
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5899: real time    1.6301

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.1025457E-01  (-0.9557024E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0636187 magnetization 

  free energy =  -0.461169805338E+03  energy without entropy=  -0.460905217367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2529: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3266118E-05  (-0.3249166E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0636312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6113
  0.6113

  free energy =  -0.461169808604E+03  energy without entropy=  -0.460905219997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8357: real time    0.8359
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9766

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.4612957E-08  (-0.6933218E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0636312 magnetization 

  free energy =  -0.461169808599E+03  energy without entropy=  -0.460905221832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0590
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.88223  -625.75321  -627.49858     0.25699    -0.74400    -1.37160
  Hartree     4.96475     4.72726     6.32734    -0.37542     0.19666    -0.19758
  E(xc)    -439.61036  -439.66572  -439.63672    -0.02485    -0.00495     0.00578
  Local      21.63940    22.14585    20.10375     0.21942    -0.50407     0.30143
  n-local   377.57811   377.57811   377.57811     0.00000     0.00000     0.00000
  augment    17.16847    17.16847    17.16847     0.00000     0.00000     0.00000
  Kinetic   619.73634   622.68854   622.76341     0.65890     0.23051    -0.27239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68299    10.97783     8.89429     0.73503    -0.82585    -1.53436
  in kB       2.41246     3.44703     2.79280     0.23080    -0.25932    -0.48179
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.86 kB
  Total+kin.     4.518       5.303       4.762       0.419      -0.287      -0.577


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16980860 eV

  energy  without entropy=     -460.90522183  energy(sigma->0) =     -461.03751522
 
 d Force =-0.1025513E-01[-0.284E-01, 0.784E-02]  d Energy =-0.1025129E-01-0.384E-05
 d Force =-0.9779907E-01[-0.134E+00,-0.618E-01]  d Ewald  =-0.9779234E-01-0.673E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.169809  see above
  kinetic energy EKIN   =         9.388729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.70 K)
  nose potential ES     =        -9.583266
  nose kinetic   EPS    =         0.018567
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345779 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5437
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        801.95        797.19

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.7755: real time    6.1159


--------------------------------------- Iteration   2424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1324
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5143: real time    1.5146
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6926: real time    1.7442

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.9149513E-02  (-0.1045848E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0636563 magnetization 

  free energy =  -0.461160659090E+03  energy without entropy=  -0.460895633030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1134
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0828: real time    1.0832
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2627: real time    1.2899

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4623192E-05  (-0.4632056E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0636693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  0.7668

  free energy =  -0.461160663714E+03  energy without entropy=  -0.460895641529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8850: real time    0.8852
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0110: real time    1.0255

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1620492E-07  (-0.8303149E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0636693 magnetization 

  free energy =  -0.461160663730E+03  energy without entropy=  -0.460895638237E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3335: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01498  -625.79251  -627.23853     0.30181    -0.76771    -1.44664
  Hartree     4.99219     4.71441     6.39437    -0.36091     0.21476    -0.20136
  E(xc)    -439.61059  -439.67077  -439.63876    -0.02506    -0.00602     0.00328
  Local      21.60185    22.19983    19.91120     0.15927    -0.57509     0.25667
  n-local   377.59314   377.59314   377.59314     0.00000     0.00000     0.00000
  augment    17.16874    17.16874    17.16874     0.00000     0.00000     0.00000
  Kinetic   619.83131   622.72805   622.64964     0.64661     0.23206    -0.21600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65018    11.02941     8.92832     0.72172    -0.90199    -1.60406
  in kB       2.40215     3.46323     2.80349     0.22662    -0.28323    -0.50367
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.85 kB
  Total+kin.     4.476       5.301       4.758       0.418      -0.300      -0.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16066373 eV

  energy  without entropy=     -460.89563824  energy(sigma->0) =     -461.02815098
 
 d Force =-0.9152017E-02[-0.270E-01, 0.870E-02]  d Energy =-0.9144869E-02-0.715E-05
 d Force =-0.8799983E-01[-0.124E+00,-0.525E-01]  d Ewald  =-0.8799294E-01-0.689E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.160664  see above
  kinetic energy EKIN   =         9.292353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.71 K)
  nose potential ES     =        -9.492488
  nose kinetic   EPS    =         0.015621
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345178 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3785: real time    0.5840
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        802.23        797.50

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9549: real time    6.3652


--------------------------------------- Iteration   2425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5062: real time    1.5066
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6820: real time    1.7185

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.7603295E-02  (-0.1096204E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636860 magnetization 

  free energy =  -0.461153060419E+03  energy without entropy=  -0.460887718965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0681: real time    1.0685
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2453: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3124201E-05  (-0.3086408E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5940
  0.5940

  free energy =  -0.461153063543E+03  energy without entropy=  -0.460887720125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8491: real time    0.8496
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9760: real time    0.9928

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1836770E-07  (-0.6569090E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636980 magnetization 

  free energy =  -0.461153063524E+03  energy without entropy=  -0.460887722660E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.15147  -625.84126  -626.97611     0.34685    -0.78440    -1.52551
  Hartree     5.01761     4.69640     6.46015    -0.34557     0.23435    -0.20616
  E(xc)    -439.61022  -439.67409  -439.64011    -0.02505    -0.00703     0.00069
  Local      21.56956    22.27143    19.71718     0.10294    -0.64967     0.21463
  n-local   377.60045   377.60045   377.60045     0.00000     0.00000     0.00000
  augment    17.16895    17.16895    17.16895     0.00000     0.00000     0.00000
  Kinetic   619.92810   622.75606   622.53884     0.62775     0.23204    -0.15814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61149    11.06644     8.95784     0.70691    -0.97471    -1.67449
  in kB       2.39000     3.47486     2.81276     0.22197    -0.30606    -0.52579
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.83 kB
  Total+kin.     4.433       5.297       4.758       0.415      -0.312      -0.600


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15306352 eV

  energy  without entropy=     -460.88772266  energy(sigma->0) =     -461.02039309
 
 d Force =-0.7605371E-02[-0.253E-01, 0.101E-01]  d Energy =-0.7600205E-02-0.517E-05
 d Force =-0.7718781E-01[-0.112E+00,-0.421E-01]  d Ewald  =-0.7718061E-01-0.720E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.153064  see above
  kinetic energy EKIN   =         9.206901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.05 K)
  nose potential ES     =        -9.410678
  nose kinetic   EPS    =         0.012202
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344638 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3746: real time    0.5739
    FEWALD:  cpu time    0.0229: real time    0.0235

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.38        796.45

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8746: real time    6.2587


--------------------------------------- Iteration   2426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1184
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.4330: real time    1.4334
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    1.6112: real time    1.6501

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.5659218E-02  (-0.1126267E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637079 magnetization 

  free energy =  -0.461147404325E+03  energy without entropy=  -0.460881857046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1093
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2550: real time    1.2728

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3388340E-05  (-0.3366825E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.461147407713E+03  energy without entropy=  -0.460881864379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1084
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8549: real time    0.8551
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9747: real time    0.9918

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.2662546E-08  (-0.7413909E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637188 magnetization 

  free energy =  -0.461147407711E+03  energy without entropy=  -0.460881862336E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2256: real time    0.2259
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.29072  -625.89909  -626.71355     0.39220    -0.79369    -1.60849
  Hartree     5.04267     4.67152     6.52349    -0.32966     0.25533    -0.21206
  E(xc)    -439.60983  -439.67553  -439.64059    -0.02485    -0.00796    -0.00188
  Local      21.54081    22.36223    19.52393     0.05100    -0.72729     0.17625
  n-local   377.60554   377.60554   377.60554     0.00000     0.00000     0.00000
  augment    17.16913    17.16913    17.16913     0.00000     0.00000     0.00000
  Kinetic   620.02535   622.77172   622.43252     0.60293     0.23074    -0.09949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57145    11.09404     8.98897     0.69161    -1.04286    -1.74566
  in kB       2.37743     3.48352     2.82253     0.21717    -0.32746    -0.54814
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.81 kB
  Total+kin.     4.391       5.290       4.762       0.412      -0.323      -0.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14740771 eV

  energy  without entropy=     -460.88186234  energy(sigma->0) =     -461.01463502
 
 d Force =-0.5658073E-02[-0.232E-01, 0.119E-01]  d Energy =-0.5655814E-02-0.226E-05
 d Force =-0.6550570E-01[-0.100E+00,-0.307E-01]  d Ewald  =-0.6549789E-01-0.782E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147408  see above
  kinetic energy EKIN   =         9.134504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.80 K)
  nose potential ES     =        -9.339945
  nose kinetic   EPS    =         0.008671
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344177 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3740: real time    0.5519
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        802.66        796.41

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8124: real time    6.1630


--------------------------------------- Iteration   2427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4703: real time    1.4706
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6459: real time    1.6828

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3304957E-02  (-0.1136886E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637201 magnetization 

  free energy =  -0.461144102756E+03  energy without entropy=  -0.460878456482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1130
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0719: real time    1.0722
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3234929E-05  (-0.3227870E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672

  free energy =  -0.461144105991E+03  energy without entropy=  -0.460878457373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1088
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8412: real time    0.8416
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9656: real time    0.9789

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2351044E-09  (-0.5918842E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637268 magnetization 

  free energy =  -0.461144105991E+03  energy without entropy=  -0.460878460628E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.43174  -625.96542  -626.45307     0.43791    -0.79522    -1.69573
  Hartree     5.06562     4.64137     6.58476    -0.31308     0.27756    -0.21921
  E(xc)    -439.60983  -439.67523  -439.64016    -0.02445    -0.00884    -0.00436
  Local      21.51739    22.47020    19.33211     0.00330    -0.80747     0.14255
  n-local   377.61109   377.61109   377.61109     0.00000     0.00000     0.00000
  augment    17.16921    17.16921    17.16921     0.00000     0.00000     0.00000
  Kinetic   620.12171   622.77488   622.33164     0.57299     0.22867    -0.04080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53197    11.11461     9.02409     0.67667    -1.10529    -1.81755
  in kB       2.36503     3.48998     2.83356     0.21248    -0.34706    -0.57071
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.80 kB
  Total+kin.     4.351       5.284       4.773       0.408      -0.333      -0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14410599 eV

  energy  without entropy=     -460.87846063  energy(sigma->0) =     -461.01128331
 
 d Force =-0.3304552E-02[-0.207E-01, 0.141E-01]  d Energy =-0.3301720E-02-0.283E-05
 d Force =-0.5313093E-01[-0.876E-01,-0.186E-01]  d Ewald  =-0.5312302E-01-0.791E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.144106  see above
  kinetic energy EKIN   =         9.076976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.02 K)
  nose potential ES     =        -9.282076
  nose kinetic   EPS    =         0.005396
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343810 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3786: real time    0.5664
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        802.62        796.41

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8516: real time    6.2107


--------------------------------------- Iteration   2428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    1.4470: real time    1.4473
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6223: real time    1.6626

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.6189305E-03  (-0.1071126E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637146 magnetization 

  free energy =  -0.461143487061E+03  energy without entropy=  -0.460877833502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0500: real time    1.0502
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2263: real time    1.2566

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2814798E-05  (-0.2785630E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6102
  0.6102

  free energy =  -0.461143489875E+03  energy without entropy=  -0.460877840130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1100
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8288: real time    0.8292
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9532: real time    0.9667

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1614899E-07  (-0.6241668E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637171 magnetization 

  free energy =  -0.461143489859E+03  energy without entropy=  -0.460877838111E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.57354  -626.03955  -626.19688     0.48402    -0.78870    -1.78724
  Hartree     5.08791     4.60473     6.64303    -0.29609     0.30101    -0.22777
  E(xc)    -439.61030  -439.67351  -439.63899    -0.02383    -0.00966    -0.00670
  Local      21.49761    22.59613    19.14374    -0.03988    -0.88986     0.11448
  n-local   377.61306   377.61306   377.61306     0.00000     0.00000     0.00000
  augment    17.16917    17.16917    17.16917     0.00000     0.00000     0.00000
  Kinetic   620.21614   622.76481   622.23745     0.53875     0.22607     0.01714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48856    11.12335     9.05908     0.66297    -1.16114    -1.89008
  in kB       2.35140     3.49273     2.84455     0.20817    -0.36460    -0.59349
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.79 kB
  Total+kin.     4.312       5.276       4.788       0.403      -0.341      -0.638


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14348986 eV

  energy  without entropy=     -460.87783811  energy(sigma->0) =     -461.01066399
 
 d Force =-0.6258430E-03[-0.179E-01, 0.166E-01]  d Energy =-0.6161316E-03-0.971E-05
 d Force =-0.4026516E-01[-0.746E-01,-0.593E-02]  d Ewald  =-0.4025700E-01-0.816E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.143490  see above
  kinetic energy EKIN   =         9.035722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.74 K)
  nose potential ES     =        -9.238492
  nose kinetic   EPS    =         0.002708
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343552 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5589
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        802.97        796.21

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.7807: real time    6.1517


--------------------------------------- Iteration   2429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4072: real time    1.4074
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5826: real time    1.6241

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.2276984E-02  (-0.1017839E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0636873 magnetization 

  free energy =  -0.461145766859E+03  energy without entropy=  -0.460880196112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0616: real time    1.0619
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2839301E-05  (-0.2828395E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0636908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  0.6763

  free energy =  -0.461145769699E+03  energy without entropy=  -0.460880197693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1125
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8292: real time    0.8296
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9539: real time    0.9699

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.9017640E-09  (-0.5868344E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0636908 magnetization 

  free energy =  -0.461145769698E+03  energy without entropy=  -0.460880200027E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.71511  -626.12063  -625.94715     0.53056    -0.77391    -1.88291
  Hartree     5.10800     4.56311     6.69887    -0.27867     0.32555    -0.23787
  E(xc)    -439.61098  -439.67069  -439.63733    -0.02299    -0.01043    -0.00887
  Local      21.48272    22.73787    18.95929    -0.07879    -0.97410     0.09295
  n-local   377.61212   377.61212   377.61212     0.00000     0.00000     0.00000
  augment    17.16903    17.16903    17.16903     0.00000     0.00000     0.00000
  Kinetic   620.30791   622.74131   622.15087     0.50114     0.22340     0.07350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44221    11.12063     9.09422     0.65125    -1.20949    -1.96320
  in kB       2.33685     3.49187     2.85558     0.20449    -0.37978    -0.61644
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.78 kB
  Total+kin.     4.275       5.267       4.809       0.399      -0.348      -0.652


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14576970 eV

  energy  without entropy=     -460.88020003  energy(sigma->0) =     -461.01298486
 
 d Force = 0.2267103E-02[-0.149E-01, 0.194E-01]  d Energy = 0.2279839E-02-0.127E-04
 d Force =-0.2710039E-01[-0.613E-01, 0.713E-02]  d Ewald  =-0.2709187E-01-0.853E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.145770  see above
  kinetic energy EKIN   =         9.011706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.99 K)
  nose potential ES     =        -9.210210
  nose kinetic   EPS    =         0.000867
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343406 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5669
    FEWALD:  cpu time    0.0236: real time    0.0242

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        802.77        796.99

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.7687: real time    6.1428


--------------------------------------- Iteration   2430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1225
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4327: real time    1.4332
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6094: real time    1.6517

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.5309746E-02  (-0.1022531E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636497 magnetization 

  free energy =  -0.461151079445E+03  energy without entropy=  -0.460885670503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0738: real time    1.0742
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2580692E-05  (-0.2545952E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.461151082025E+03  energy without entropy=  -0.460885676556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8296: real time    0.8301
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9521: real time    0.9774

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1106582E-07  (-0.5517539E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0636525 magnetization 

  free energy =  -0.461151082014E+03  energy without entropy=  -0.460885674851E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.85540  -626.20766  -625.70599     0.57751    -0.75065    -1.98248
  Hartree     5.12720     4.51560     6.75122    -0.26085     0.35100    -0.24954
  E(xc)    -439.61135  -439.66707  -439.63546    -0.02195    -0.01112    -0.01087
  Local      21.47094    22.89557    18.78105    -0.11369    -1.05980     0.07864
  n-local   377.60728   377.60728   377.60728     0.00000     0.00000     0.00000
  augment    17.16882    17.16882    17.16882     0.00000     0.00000     0.00000
  Kinetic   620.39657   622.70434   622.07256     0.46105     0.22075     0.12751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.39257    11.10538     9.12800     0.64207    -1.24981    -2.03675
  in kB       2.32126     3.48708     2.86619     0.20161    -0.39244    -0.63954
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.78 kB
  Total+kin.     4.240       5.258       4.835       0.395      -0.353      -0.666


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15108201 eV

  energy  without entropy=     -460.88567485  energy(sigma->0) =     -461.01837843
 
 d Force = 0.5302351E-02[-0.118E-01, 0.224E-01]  d Energy = 0.5312316E-02-0.997E-05
 d Force =-0.1383609E-01[-0.481E-01, 0.204E-01]  d Ewald  =-0.1382723E-01-0.886E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.151082  see above
  kinetic energy EKIN   =         9.005492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.80 K)
  nose potential ES     =        -9.197823
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343373 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5537
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        802.85        796.99

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8075: real time    6.1629


--------------------------------------- Iteration   2431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.2973: real time    1.2981
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.4727: real time    1.5115

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.8426236E-02  (-0.9850914E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0636061 magnetization 

  free energy =  -0.461159508262E+03  energy without entropy=  -0.460894340045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1096
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0958: real time    1.0964
       DOS:  cpu time    0.0025: real time    0.0111
    CHARGE:  cpu time    0.0597: real time    0.0625
    MIXING:  cpu time    0.0046: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time    1.2830: real time    1.3287

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2688729E-05  (-0.2672753E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0636029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605

  free energy =  -0.461159510950E+03  energy without entropy=  -0.460894339941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.3215
    SETDIJ:  cpu time    0.0262: real time    0.0317
     EDDAV:  cpu time    0.8528: real time    0.8624
       DOS:  cpu time    0.0022: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time    0.9616: real time    1.2191

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2348315E-08  (-0.5884598E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0636029 magnetization 

  free energy =  -0.461159510953E+03  energy without entropy=  -0.460894342920E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3329: real time    0.3365
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2967
    FORHAR:  cpu time    0.2268: real time    0.2357
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.99337  -626.29955  -625.47544     0.62483    -0.71882    -2.08554
  Hartree     5.14423     4.46368     6.80060    -0.24263     0.37740    -0.26294
  E(xc)    -439.61090  -439.66274  -439.63350    -0.02079    -0.01173    -0.01272
  Local      21.46304    23.06670    18.60960    -0.14501    -1.14687     0.07234
  n-local   377.60563   377.60563   377.60563     0.00000     0.00000     0.00000
  augment    17.16852    17.16852    17.16852     0.00000     0.00000     0.00000
  Kinetic   620.48188   622.65391   622.00306     0.41951     0.21833     0.17828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34753    11.08467     9.16697     0.63591    -1.28169    -2.11057
  in kB       2.30712     3.48058     2.87842     0.19968    -0.40245    -0.66272
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.78 kB
  Total+kin.     4.209       5.250       4.867       0.391      -0.356      -0.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15951095 eV

  energy  without entropy=     -460.89434292  energy(sigma->0) =     -461.02692694
 
 d Force = 0.8441392E-02[-0.862E-02, 0.255E-01]  d Energy = 0.8428938E-02 0.125E-04
 d Force =-0.7038593E-03[-0.350E-01, 0.336E-01]  d Ewald  =-0.6942647E-03-0.959E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2316


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.159511  see above
  kinetic energy EKIN   =         9.017282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.16 K)
  nose potential ES     =        -9.201485
  nose kinetic   EPS    =         0.000279
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343434 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5682
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        803.28        796.76

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.6953: real time    6.4559


--------------------------------------- Iteration   2432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.3980: real time    1.4004
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5736: real time    1.6143

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1160018E-01  (-0.9004387E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0635442 magnetization 

  free energy =  -0.461171111132E+03  energy without entropy=  -0.460906253361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0714: real time    1.0717
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2595204E-05  (-0.2577959E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0635362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.461171113727E+03  energy without entropy=  -0.460906258046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.8399: real time    0.8401
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9534: real time    0.9814

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.6758000E-08  (-0.5987426E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0635362 magnetization 

  free energy =  -0.461171113721E+03  energy without entropy=  -0.460906256913E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.12794  -626.39507  -625.25743     0.67239    -0.67838    -2.19158
  Hartree     5.16042     4.40685     6.84595    -0.22402     0.40471    -0.27803
  E(xc)    -439.60920  -439.65758  -439.63126    -0.01955    -0.01224    -0.01443
  Local      21.45706    23.25063    18.44716    -0.17311    -1.23517     0.07450
  n-local   377.59747   377.59747   377.59747     0.00000     0.00000     0.00000
  augment    17.16807    17.16807    17.16807     0.00000     0.00000     0.00000
  Kinetic   620.56375   622.59032   621.94250     0.37738     0.21608     0.22516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.29815    11.04920     9.20098     0.63309    -1.30501    -2.18438
  in kB       2.29162     3.46944     2.88910     0.19879    -0.40977    -0.68589
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.77 kB
  Total+kin.     4.180       5.240       4.902       0.387      -0.357      -0.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17111372 eV

  energy  without entropy=     -460.90625691  energy(sigma->0) =     -461.03868532
 
 d Force = 0.1160919E-01[-0.545E-02, 0.287E-01]  d Energy = 0.1160277E-01 0.642E-05
 d Force = 0.1207383E-01[-0.224E-01, 0.465E-01]  d Ewald  = 0.1208339E-01-0.956E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.171114  see above
  kinetic energy EKIN   =         9.046881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.08 K)
  nose potential ES     =        -9.220904
  nose kinetic   EPS    =         0.001521
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343616 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5484
    FEWALD:  cpu time    0.0236: real time    0.0246

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        803.48        796.72

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7728: real time    6.1339


--------------------------------------- Iteration   2433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.2797: real time    1.2801
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4552: real time    1.4973

 eigenvalue-minimisations  :   692
 total energy-change (2. order) :-0.1469788E-01  (-0.9005236E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634605 magnetization 

  free energy =  -0.461185811606E+03  energy without entropy=  -0.460921335252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0846: real time    1.0850
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.3056

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2480836E-05  (-0.2458927E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6005
  0.6005

  free energy =  -0.461185814087E+03  energy without entropy=  -0.460921336240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1568
    SETDIJ:  cpu time    0.0262: real time    0.0294
     EDDAV:  cpu time    0.8190: real time    0.8269
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9464: real time    0.9990

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1585249E-08  (-0.5574039E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634508 magnetization 

  free energy =  -0.461185814088E+03  energy without entropy=  -0.460921338319E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2278: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.25801  -626.49291  -625.05381     0.72005    -0.62938    -2.29996
  Hartree     5.17442     4.34670     6.88803    -0.20505     0.43280    -0.29494
  E(xc)    -439.60608  -439.65143  -439.62825    -0.01829    -0.01271    -0.01603
  Local      21.45380    23.44446    18.29393    -0.19850    -1.32450     0.08570
  n-local   377.58268   377.58268   377.58268     0.00000     0.00000     0.00000
  augment    17.16745    17.16745    17.16745     0.00000     0.00000     0.00000
  Kinetic   620.64231   622.51390   621.89112     0.33564     0.21408     0.26734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.24507    10.99935     9.22967     0.63385    -1.31970    -2.25790
  in kB       2.27495     3.45379     2.89811     0.19903    -0.41439    -0.70898
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.77 kB
  Total+kin.     4.154       5.229       4.940       0.384      -0.356      -0.712


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18581409 eV

  energy  without entropy=     -460.92133832  energy(sigma->0) =     -461.05357620
 
 d Force = 0.1470394E-01[-0.240E-02, 0.318E-01]  d Energy = 0.1470037E-01 0.357E-05
 d Force = 0.2428788E-01[-0.104E-01, 0.590E-01]  d Ewald  = 0.2429761E-01-0.973E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2290


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.185814  see above
  kinetic energy EKIN   =         9.093661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.54 K)
  nose potential ES     =        -9.255350
  nose kinetic   EPS    =         0.003591
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343912 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5590
    FEWALD:  cpu time    0.0240: real time    0.0247

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        802.73        797.11

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.6582: real time    6.1382


--------------------------------------- Iteration   2434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.2321: real time    1.2330
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4080: real time    1.4481

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.1760858E-01  (-0.9448681E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633604 magnetization 

  free energy =  -0.461203422669E+03  energy without entropy=  -0.460939388841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1075: real time    1.1078
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2945: real time    1.3109

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2495955E-05  (-0.2472178E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.461203425165E+03  energy without entropy=  -0.460939395583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8303: real time    0.8306
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9558: real time    0.9729

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2292836E-08  (-0.6102607E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633501 magnetization 

  free energy =  -0.461203425163E+03  energy without entropy=  -0.460939393657E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0586
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2286
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.38248  -626.59171  -624.86627     0.76757    -0.57195    -2.40994
  Hartree     5.18772     4.28266     6.92582    -0.18576     0.46170    -0.31352
  E(xc)    -439.60172  -439.64423  -439.62395    -0.01701    -0.01315    -0.01752
  Local      21.45101    23.64739    18.15195    -0.22160    -1.41488     0.10606
  n-local   377.56907   377.56907   377.56907     0.00000     0.00000     0.00000
  augment    17.16669    17.16669    17.16669     0.00000     0.00000     0.00000
  Kinetic   620.71798   622.42500   621.84907     0.29508     0.21219     0.30426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.19677    10.94337     9.26089     0.63828    -1.32609    -2.33066
  in kB       2.25978     3.43621     2.90792     0.20042    -0.41639    -0.73183
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.78 kB
  Total+kin.     4.132       5.219       4.983       0.381      -0.353      -0.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20342516 eV

  energy  without entropy=     -460.93939366  energy(sigma->0) =     -461.07140941
 
 d Force = 0.1761654E-01[ 0.436E-03, 0.348E-01]  d Energy = 0.1761107E-01 0.546E-05
 d Force = 0.3571491E-01[ 0.654E-03, 0.708E-01]  d Ewald  = 0.3572527E-01-0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.203425  see above
  kinetic energy EKIN   =         9.156560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.49 K)
  nose potential ES     =        -9.303669
  nose kinetic   EPS    =         0.006225
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344309 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5545
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        802.54        797.30

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.6367: real time    5.9963


--------------------------------------- Iteration   2435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1178
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    1.2332: real time    1.2335
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4107: real time    1.4482

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.2021737E-01  (-0.8990098E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0632515 magnetization 

  free energy =  -0.461223642532E+03  energy without entropy=  -0.460960114900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0825: real time    1.0829
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.2896

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2415872E-05  (-0.2395368E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0632389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.461223644948E+03  energy without entropy=  -0.460960115924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.7981: real time    0.7984
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9225: real time    0.9396

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.2761226E-08  (-0.5556768E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0632389 magnetization 

  free energy =  -0.461223644945E+03  energy without entropy=  -0.460960118360E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.50021  -626.69004  -624.69638     0.81466    -0.50633    -2.52068
  Hartree     5.19916     4.21637     6.96003    -0.16616     0.49121    -0.33393
  E(xc)    -439.59652  -439.63610  -439.61820    -0.01573    -0.01361    -0.01888
  Local      21.44910    23.85627    18.02136    -0.24294    -1.50607     0.13598
  n-local   377.55284   377.55284   377.55284     0.00000     0.00000     0.00000
  augment    17.16581    17.16581    17.16581     0.00000     0.00000     0.00000
  Kinetic   620.79130   622.32428   621.81646     0.25656     0.21033     0.33528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.14999    10.87795     9.29044     0.64639    -1.32447    -2.40222
  in kB       2.24509     3.41567     2.91719     0.20297    -0.41588    -0.75430
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.78 kB
  Total+kin.     4.114       5.210       5.030       0.380      -0.349      -0.745


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22364495 eV

  energy  without entropy=     -460.96011836  energy(sigma->0) =     -461.09188165
 
 d Force = 0.2023157E-01[ 0.291E-02, 0.376E-01]  d Energy = 0.2021978E-01 0.118E-04
 d Force = 0.4616549E-01[ 0.107E-01, 0.816E-01]  d Ewald  = 0.4617566E-01-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.2149


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.223645  see above
  kinetic energy EKIN   =         9.234066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.90 K)
  nose potential ES     =        -9.364307
  nose kinetic   EPS    =         0.009093
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344793 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3737: real time    0.5528
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.11        797.23

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.5684: real time    5.9448


--------------------------------------- Iteration   2436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1177
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.1227: real time    1.1231
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2983: real time    1.3370

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.2241215E-01  (-0.9072250E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631384 magnetization 

  free energy =  -0.461246057103E+03  energy without entropy=  -0.460983086960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0925: real time    1.0927
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2833: real time    1.3032

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2286030E-05  (-0.2247624E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.461246059389E+03  energy without entropy=  -0.460983091197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1437
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8201: real time    0.8205
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9410: real time    0.9926

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1653962E-07  (-0.5889159E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0631233 magnetization 

  free energy =  -0.461246059372E+03  energy without entropy=  -0.460983090222E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0588
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2941: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.61010  -626.78644  -624.54555     0.86099    -0.43284    -2.63122
  Hartree     5.21011     4.14767     6.98960    -0.14626     0.52142    -0.35598
  E(xc)    -439.59105  -439.62730  -439.61137    -0.01449    -0.01410    -0.02002
  Local      21.44590    24.06960    17.90432    -0.26301    -1.59827     0.17528
  n-local   377.53774   377.53774   377.53774     0.00000     0.00000     0.00000
  augment    17.16488    17.16488    17.16488     0.00000     0.00000     0.00000
  Kinetic   620.86293   622.21264   621.79310     0.22079     0.20822     0.35997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.10892    10.80731     9.32124     0.65801    -1.31558    -2.47197
  in kB       2.23220     3.39349     2.92686     0.20662    -0.41309    -0.77620
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.79 kB
  Total+kin.     4.100       5.201       5.079       0.378      -0.342      -0.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24605937 eV

  energy  without entropy=     -460.98309022  energy(sigma->0) =     -461.11457480
 
 d Force = 0.2242148E-01[ 0.491E-02, 0.399E-01]  d Energy = 0.2241443E-01 0.706E-05
 d Force = 0.5545154E-01[ 0.195E-01, 0.914E-01]  d Ewald  = 0.5546170E-01-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.246059  see above
  kinetic energy EKIN   =         9.324208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.70 K)
  nose potential ES     =        -9.435352
  nose kinetic   EPS    =         0.011843
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345361 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5547
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        801.52        798.24

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.4994: real time    5.8916


--------------------------------------- Iteration   2437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.2443: real time    1.2446
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.4193: real time    1.4572

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.2413032E-01  (-0.9214747E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630249 magnetization 

  free energy =  -0.461270189705E+03  energy without entropy=  -0.461007825895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0589: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2434: real time    1.2644

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2399304E-05  (-0.2391436E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.461270192105E+03  energy without entropy=  -0.461007826441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1092
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8228: real time    0.8230
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9449: real time    0.9614

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1202307E-07  (-0.5389755E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630063 magnetization 

  free energy =  -0.461270192117E+03  energy without entropy=  -0.461007828652E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.71103  -626.87945  -624.41502     0.90616    -0.35194    -2.74057
  Hartree     5.21957     4.07829     7.01535    -0.12605     0.55222    -0.37968
  E(xc)    -439.58586  -439.61811  -439.60446    -0.01333    -0.01459    -0.02087
  Local      21.44156    24.28384    17.80083    -0.28234    -1.69136     0.22395
  n-local   377.52578   377.52578   377.52578     0.00000     0.00000     0.00000
  augment    17.16394    17.16394    17.16394     0.00000     0.00000     0.00000
  Kinetic   620.93353   622.09114   621.77890     0.18843     0.20572     0.37783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.07599    10.73393     9.35382     0.67286    -1.29996    -2.53935
  in kB       2.22186     3.37045     2.93709     0.21128    -0.40819    -0.79735
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.81 kB
  Total+kin.     4.092       5.194       5.132       0.377      -0.335      -0.778


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27019212 eV

  energy  without entropy=     -461.00782865  energy(sigma->0) =     -461.13901038
 
 d Force = 0.2413060E-01[ 0.644E-02, 0.418E-01]  d Energy = 0.2413274E-01-0.214E-05
 d Force = 0.6340620E-01[ 0.269E-01, 0.999E-01]  d Ewald  = 0.6341628E-01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.270192  see above
  kinetic energy EKIN   =         9.424635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.82 K)
  nose potential ES     =        -9.514579
  nose kinetic   EPS    =         0.014135
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346002 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5646
    FEWALD:  cpu time    0.0234: real time    0.0240

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        801.56        798.24

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.5947: real time    5.9603


--------------------------------------- Iteration   2438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.2666: real time    1.2670
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4421: real time    1.4811

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.2533056E-01  (-0.9109794E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0629113 magnetization 

  free energy =  -0.461295522665E+03  energy without entropy=  -0.461033798388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1057: real time    0.1234
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2790

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2576601E-05  (-0.2527254E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0628921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  0.5660

  free energy =  -0.461295525241E+03  energy without entropy=  -0.461033806834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8175: real time    0.8177
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9417: real time    0.9626

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.3094010E-07  (-0.7140330E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0628921 magnetization 

  free energy =  -0.461295525210E+03  energy without entropy=  -0.461033803640E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.80199  -626.96760  -624.30581     0.94969    -0.26418    -2.84766
  Hartree     5.22875     4.00826     7.03618    -0.10553     0.58363    -0.40480
  E(xc)    -439.58133  -439.60870  -439.59874    -0.01228    -0.01501    -0.02137
  Local      21.43401    24.49711    17.71295    -0.30134    -1.78545     0.28158
  n-local   377.51304   377.51304   377.51304     0.00000     0.00000     0.00000
  augment    17.16300    17.16300    17.16300     0.00000     0.00000     0.00000
  Kinetic   621.00399   621.96088   621.77343     0.15996     0.20254     0.38861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.04799    10.65451     9.38256     0.69051    -1.27848    -2.60365
  in kB       2.21306     3.34551     2.94612     0.21682    -0.40144    -0.81754
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.82 kB
  Total+kin.     4.087       5.187       5.185       0.377      -0.326      -0.793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29552521 eV

  energy  without entropy=     -461.03380364  energy(sigma->0) =     -461.16466443
 
 d Force = 0.2534511E-01[ 0.747E-02, 0.432E-01]  d Energy = 0.2533309E-01 0.120E-04
 d Force = 0.6989288E-01[ 0.328E-01, 0.107E+00]  d Ewald  = 0.6990283E-01-0.995E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.295525  see above
  kinetic energy EKIN   =         9.532678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.18 K)
  nose potential ES     =        -9.599510
  nose kinetic   EPS    =         0.015682
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346675 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5662
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        801.64        798.71

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.6246: real time    6.0022


--------------------------------------- Iteration   2439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1207
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.1411: real time    1.1414
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.3167: real time    1.3578

 eigenvalue-minimisations  :   596
 total energy-change (2. order) :-0.2600816E-01  (-0.8738234E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0628013 magnetization 

  free energy =  -0.461321533402E+03  energy without entropy=  -0.461060477203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1046: real time    1.1050
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2933: real time    1.3110

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2471773E-05  (-0.2458509E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0627781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6386
  0.6386

  free energy =  -0.461321535874E+03  energy without entropy=  -0.461060482191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.7889: real time    0.7891
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9058: real time    0.9294

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.8342795E-08  (-0.5369236E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0627781 magnetization 

  free energy =  -0.461321535883E+03  energy without entropy=  -0.461060482694E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.88197  -627.04948  -624.21876     0.99110    -0.17023    -2.95139
  Hartree     5.23692     3.93896     7.05311    -0.08471     0.61544    -0.43125
  E(xc)    -439.57767  -439.59907  -439.59530    -0.01132    -0.01531    -0.02153
  Local      21.42315    24.70621    17.64031    -0.32043    -1.88033     0.34784
  n-local   377.49511   377.49511   377.49511     0.00000     0.00000     0.00000
  augment    17.16205    17.16205    17.16205     0.00000     0.00000     0.00000
  Kinetic   621.07494   621.82287   621.77655     0.13584     0.19853     0.39190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.02104    10.56516     9.40158     0.71048    -1.25190    -2.66443
  in kB       2.20460     3.31745     2.95209     0.22309    -0.39310    -0.83663
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.83 kB
  Total+kin.     4.085       5.178       5.236       0.376      -0.316      -0.809


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32153588 eV

  energy  without entropy=     -461.06048269  energy(sigma->0) =     -461.19100929
 
 d Force = 0.2602099E-01[ 0.793E-02, 0.441E-01]  d Energy = 0.2601067E-01 0.103E-04
 d Force = 0.7480265E-01[ 0.371E-01, 0.112E+00]  d Ewald  = 0.7481243E-01-0.978E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.321536  see above
  kinetic energy EKIN   =         9.645348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.68 K)
  nose potential ES     =        -9.687479
  nose kinetic   EPS    =         0.016288
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347379 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5561
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        801.17        798.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.5073: real time    5.8553


--------------------------------------- Iteration   2440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.2554: real time    1.2558
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4310: real time    1.4720

 eigenvalue-minimisations  :   676
 total energy-change (2. order) :-0.2606918E-01  (-0.8442109E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0626918 magnetization 

  free energy =  -0.461347605051E+03  energy without entropy=  -0.461087228960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0951: real time    1.0954
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2832: real time    1.3012

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2559409E-05  (-0.2519412E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0626732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5843
  0.5843

  free energy =  -0.461347607610E+03  energy without entropy=  -0.461087238033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1084
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8533: real time    0.8536
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9768: real time    0.9902

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1835724E-07  (-0.6681579E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0626732 magnetization 

  free energy =  -0.461347607592E+03  energy without entropy=  -0.461087235036E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.95008  -627.12374  -624.15446     1.02983    -0.07091    -3.05062
  Hartree     5.24512     3.87072     7.06496    -0.06377     0.64767    -0.45876
  E(xc)    -439.57490  -439.58914  -439.59463    -0.01041    -0.01549    -0.02137
  Local      21.40713    24.90891    17.58473    -0.33981    -1.97605     0.42209
  n-local   377.47128   377.47128   377.47128     0.00000     0.00000     0.00000
  augment    17.16118    17.16118    17.16118     0.00000     0.00000     0.00000
  Kinetic   621.14729   621.67841   621.78801     0.11637     0.19343     0.38766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.99552    10.46612     9.40958     0.73221    -1.22135    -2.72100
  in kB       2.19659     3.28636     2.95460     0.22991    -0.38350    -0.85439
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.84 kB
  Total+kin.     4.084       5.167       5.283       0.376      -0.306      -0.823


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34760759 eV

  energy  without entropy=     -461.08723504  energy(sigma->0) =     -461.21742131
 
 d Force = 0.2611285E-01[ 0.781E-02, 0.444E-01]  d Energy = 0.2607171E-01 0.411E-04
 d Force = 0.7804948E-01[ 0.397E-01, 0.116E+00]  d Ewald  = 0.7805909E-01-0.961E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.347608  see above
  kinetic energy EKIN   =         9.759385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.22 K)
  nose potential ES     =        -9.775705
  nose kinetic   EPS    =         0.015868
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348059 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3810: real time    0.5465
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        801.48        798.40

    ORTHCH:  cpu time    0.1026: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.6853: real time    6.0139


--------------------------------------- Iteration   2441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1166
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.3935: real time    1.3939
       DOS:  cpu time    0.0023: real time    0.0069
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5699: real time    1.6093

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.2569758E-01  (-0.7979951E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0625911 magnetization 

  free energy =  -0.461373305190E+03  energy without entropy=  -0.461113614299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1240
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0618: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2447: real time    1.2813

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3052818E-05  (-0.3040839E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0625656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044

  free energy =  -0.461373308242E+03  energy without entropy=  -0.461113616533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8518: real time    0.8522
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9763: real time    0.9942

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.5317361E-08  (-0.6459944E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0625656 magnetization 

  free energy =  -0.461373308248E+03  energy without entropy=  -0.461113618926E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0622
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2959
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.00551  -627.18910  -624.11326     1.06531     0.03288    -3.14421
  Hartree     5.25251     3.80513     7.07293    -0.04276     0.68019    -0.48717
  E(xc)    -439.57297  -439.57897  -439.59641    -0.00959    -0.01562    -0.02096
  Local      21.38616    25.10185    17.54526    -0.35979    -2.07250     0.50369
  n-local   377.45218   377.45218   377.45218     0.00000     0.00000     0.00000
  augment    17.16027    17.16027    17.16027     0.00000     0.00000     0.00000
  Kinetic   621.22115   621.52859   621.80779     0.10185     0.18709     0.37574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.98231    10.36846     9.41727     0.75503    -1.18796    -2.77291
  in kB       2.19244     3.25569     2.95702     0.23708    -0.37302    -0.87069
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.86 kB
  Total+kin.     4.088       5.156       5.329       0.376      -0.295      -0.837


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37330825 eV

  energy  without entropy=     -461.11361893  energy(sigma->0) =     -461.24346359
 
 d Force = 0.2570168E-01[ 0.728E-02, 0.441E-01]  d Energy = 0.2570066E-01 0.102E-05
 d Force = 0.7959190E-01[ 0.406E-01, 0.119E+00]  d Ewald  = 0.7960053E-01-0.863E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.373308  see above
  kinetic energy EKIN   =         9.871450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.70 K)
  nose potential ES     =        -9.861375
  nose kinetic   EPS    =         0.014465
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348768 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5631
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        801.37        798.20

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.7787: real time    6.1548


--------------------------------------- Iteration   2442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1322
    SETDIJ:  cpu time    0.0262: real time    0.0289
     EDDAV:  cpu time    1.4376: real time    1.4378
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6133: real time    1.6681

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.2468754E-01  (-0.8029088E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0624812 magnetization 

  free energy =  -0.461397995787E+03  energy without entropy=  -0.461138976102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0583: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3076343E-05  (-0.3045448E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0624636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231

  free energy =  -0.461397998864E+03  energy without entropy=  -0.461138984053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1116
    SETDIJ:  cpu time    0.0291: real time    0.0292
     EDDAV:  cpu time    0.8283: real time    0.8286
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9547: real time    0.9709

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2186425E-08  (-0.7001604E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0624636 magnetization 

  free energy =  -0.461397998862E+03  energy without entropy=  -0.461138981476E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.04761  -627.24445  -624.09524     1.09694     0.14010    -3.23105
  Hartree     5.26052     3.74239     7.07554    -0.02177     0.71290    -0.51612
  E(xc)    -439.57170  -439.56875  -439.59959    -0.00888    -0.01580    -0.02031
  Local      21.35823    25.28316    17.52353    -0.38052    -2.16956     0.59163
  n-local   377.43981   377.43981   377.43981     0.00000     0.00000     0.00000
  augment    17.15941    17.15941    17.15941     0.00000     0.00000     0.00000
  Kinetic   621.29708   621.37476   621.83582     0.09242     0.17933     0.35643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.98424    10.27485     9.42780     0.77820    -1.15303    -2.81942
  in kB       2.19305     3.22630     2.96032     0.24435    -0.36205    -0.88530
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.87 kB
  Total+kin.     4.096       5.146       5.374       0.376      -0.284      -0.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39799886 eV

  energy  without entropy=     -461.13898148  energy(sigma->0) =     -461.26849017
 
 d Force = 0.2468939E-01[ 0.597E-02, 0.434E-01]  d Energy = 0.2469061E-01-0.122E-05
 d Force = 0.7942341E-01[ 0.399E-01, 0.119E+00]  d Ewald  = 0.7943192E-01-0.850E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1973


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.397999  see above
  kinetic energy EKIN   =         9.978031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.01 K)
  nose potential ES     =        -9.941723
  nose kinetic   EPS    =         0.012246
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349444 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.6007
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        801.56        798.12

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.7946: real time    6.2076


--------------------------------------- Iteration   2443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4259: real time    1.4260
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6025: real time    1.6417

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.2301375E-01  (-0.8468798E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0623961 magnetization 

  free energy =  -0.461421012613E+03  energy without entropy=  -0.461162644469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0609: real time    1.0611
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2456: real time    1.2634

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3472281E-05  (-0.3445091E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0623829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703

  free energy =  -0.461421016085E+03  energy without entropy=  -0.461162648620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1083
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8179: real time    0.8181
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9405: real time    0.9557

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1461376E-07  (-0.6491998E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0623829 magnetization 

  free energy =  -0.461421016100E+03  energy without entropy=  -0.461162650456E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.07590  -627.28881  -624.10019     1.12414     0.24958    -3.31005
  Hartree     5.26806     3.68406     7.07436    -0.00088     0.74568    -0.54536
  E(xc)    -439.57093  -439.55894  -439.60290    -0.00835    -0.01609    -0.01939
  Local      21.32413    25.44984    17.51769    -0.40214    -2.26699     0.68493
  n-local   377.43583   377.43583   377.43583     0.00000     0.00000     0.00000
  augment    17.15873    17.15873    17.15873     0.00000     0.00000     0.00000
  Kinetic   621.37500   621.21831   621.87271     0.08813     0.17011     0.32986
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.00343    10.18753     9.44474     0.80091    -1.11771    -2.86002
  in kB       2.19907     3.19888     2.96564     0.25148    -0.35096    -0.89804
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.89 kB
  Total+kin.     4.110       5.137       5.417       0.375      -0.273      -0.860


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42101610 eV

  energy  without entropy=     -461.16265046  energy(sigma->0) =     -461.29183328
 
 d Force = 0.2305237E-01[ 0.419E-02, 0.419E-01]  d Energy = 0.2301724E-01 0.351E-04
 d Force = 0.7759242E-01[ 0.374E-01, 0.118E+00]  d Ewald  = 0.7760031E-01-0.788E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.421016  see above
  kinetic energy EKIN   =        10.075621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.04 K)
  nose potential ES     =       -10.014121
  nose kinetic   EPS    =         0.009488
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350028 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6085
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        801.80        797.93

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.7707: real time    6.1709


--------------------------------------- Iteration   2444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1212
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.4641: real time    1.4643
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6403: real time    1.6824

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.2091618E-01  (-0.9458193E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0623367 magnetization 

  free energy =  -0.461441932269E+03  energy without entropy=  -0.461184182104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1082
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0613: real time    1.0618
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2644

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4487615E-05  (-0.4462335E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0623189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6557
  0.6557

  free energy =  -0.461441936757E+03  energy without entropy=  -0.461184193112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8529: real time    0.8531
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9748: real time    0.9965

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.9838914E-08  (-0.9113991E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0623189 magnetization 

  free energy =  -0.461441936766E+03  energy without entropy=  -0.461184189927E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.09005  -627.32139  -624.12763     1.14631     0.36008    -3.38017
  Hartree     5.27639     3.63035     7.06768     0.01978     0.77832    -0.57446
  E(xc)    -439.57058  -439.55015  -439.60540    -0.00798    -0.01648    -0.01816
  Local      21.28230    25.60028    17.52925    -0.42457    -2.36446     0.78224
  n-local   377.42944   377.42944   377.42944     0.00000     0.00000     0.00000
  augment    17.15820    17.15820    17.15820     0.00000     0.00000     0.00000
  Kinetic   621.45484   621.06049   621.91845     0.08885     0.15940     0.29659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.02905    10.09573     9.45849     0.82240    -1.08315    -2.89396
  in kB       2.20712     3.17005     2.96996     0.25823    -0.34011    -0.90870
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.90 kB
  Total+kin.     4.125       5.125       5.456       0.373      -0.263      -0.869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44193677 eV

  energy  without entropy=     -461.18418993  energy(sigma->0) =     -461.31306335
 
 d Force = 0.2090490E-01[ 0.186E-02, 0.400E-01]  d Energy = 0.2092067E-01-0.158E-04
 d Force = 0.7417583E-01[ 0.335E-01, 0.115E+00]  d Ewald  = 0.7418288E-01-0.704E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.441937  see above
  kinetic energy EKIN   =        10.160969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.70 K)
  nose potential ES     =       -10.076162
  nose kinetic   EPS    =         0.006541
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350589 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5322
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        802.34        798.40

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8316: real time    6.1934


--------------------------------------- Iteration   2445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5080: real time    1.5085
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6833: real time    1.7216

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1825105E-01  (-0.9518069E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0622936 magnetization 

  free energy =  -0.461460187807E+03  energy without entropy=  -0.461203019095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0584: real time    1.0587
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5774299E-05  (-0.5751423E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0622782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406

  free energy =  -0.461460193581E+03  energy without entropy=  -0.461203024842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8613: real time    0.8616
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9764: real time    1.0011

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3705964E-07  (-0.1060603E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0622782 magnetization 

  free energy =  -0.461460193618E+03  energy without entropy=  -0.461203027131E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.08995  -627.34159  -624.17684     1.16293     0.47026    -3.44046
  Hartree     5.28449     3.58251     7.05733     0.04007     0.81059    -0.60304
  E(xc)    -439.57061  -439.54293  -439.60671    -0.00776    -0.01689    -0.01659
  Local      21.23377    25.73202    17.55584    -0.44772    -2.46154     0.88225
  n-local   377.43421   377.43421   377.43421     0.00000     0.00000     0.00000
  augment    17.15787    17.15787    17.15787     0.00000     0.00000     0.00000
  Kinetic   621.53607   620.90270   621.97366     0.09429     0.14731     0.25695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.07435    10.01329     9.48388     0.84180    -1.05027    -2.92091
  in kB       2.22134     3.14417     2.97793     0.26432    -0.32978    -0.91716
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.92 kB
  Total+kin.     4.145       5.113       5.493       0.371      -0.253      -0.877


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46019362 eV

  energy  without entropy=     -461.20302713  energy(sigma->0) =     -461.33161037
 
 d Force = 0.1825853E-01[-0.917E-03, 0.374E-01]  d Energy = 0.1825685E-01 0.168E-05
 d Force = 0.6929783E-01[ 0.281E-01, 0.110E+00]  d Ewald  = 0.6930487E-01-0.704E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.460194  see above
  kinetic energy EKIN   =        10.231106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.88 K)
  nose potential ES     =       -10.125739
  nose kinetic   EPS    =         0.003790
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351037 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.5579
    FEWALD:  cpu time    0.0234: real time    0.0245

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        802.30        797.46

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.8943: real time    6.2518


--------------------------------------- Iteration   2446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1177
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5068: real time    1.5073
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6822: real time    1.7202

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1519478E-01  (-0.8649219E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622776 magnetization 

  free energy =  -0.461475388363E+03  energy without entropy=  -0.461218752111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6122159E-05  (-0.6096179E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  0.6521

  free energy =  -0.461475394485E+03  energy without entropy=  -0.461218763743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1078
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8606: real time    0.8614
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9740: real time    0.9988

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3706418E-07  (-0.1164694E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622621 magnetization 

  free energy =  -0.461475394522E+03  energy without entropy=  -0.461218760852E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3332: real time    0.3336
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.07574  -627.34899  -624.24679     1.17347     0.57871    -3.49005
  Hartree     5.29349     3.54096     7.04139     0.05981     0.84234    -0.63066
  E(xc)    -439.57115  -439.53767  -439.60708    -0.00767    -0.01726    -0.01474
  Local      21.17742    25.84344    17.59918    -0.47131    -2.55779     0.98340
  n-local   377.43588   377.43588   377.43588     0.00000     0.00000     0.00000
  augment    17.15774    17.15774    17.15774     0.00000     0.00000     0.00000
  Kinetic   621.61835   620.74662   622.03787     0.10407     0.13398     0.21179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12451     9.92649     9.50669     0.85838    -1.02003    -2.94027
  in kB       2.23709     3.11691     2.98510     0.26953    -0.32029    -0.92324
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.93 kB
  Total+kin.     4.165       5.097       5.525       0.368      -0.245      -0.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47539452 eV

  energy  without entropy=     -461.21876085  energy(sigma->0) =     -461.34707769
 
 d Force = 0.1519044E-01[-0.411E-02, 0.345E-01]  d Energy = 0.1520090E-01-0.105E-04
 d Force = 0.6313041E-01[ 0.216E-01, 0.105E+00]  d Ewald  = 0.6313674E-01-0.632E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.475395  see above
  kinetic energy EKIN   =        10.283524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.50 K)
  nose potential ES     =       -10.161123
  nose kinetic   EPS    =         0.001605
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351389 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5743
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        802.07        797.62

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8804: real time    6.2843


--------------------------------------- Iteration   2447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4467: real time    1.4471
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6221: real time    1.6628

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1176605E-01  (-0.8107733E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622840 magnetization 

  free energy =  -0.461487160530E+03  energy without entropy=  -0.461231010694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1103
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2561: real time    1.2753

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4986419E-05  (-0.4967132E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  0.6769

  free energy =  -0.461487165516E+03  energy without entropy=  -0.461231014946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9649: real time    0.9654
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0915: real time    1.1083

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4485491E-07  (-0.1079823E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622722 magnetization 

  free energy =  -0.461487165561E+03  energy without entropy=  -0.461231017437E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.04774  -627.34341  -624.33624     1.17751     0.68398    -3.52820
  Hartree     5.30255     3.50658     7.02195     0.07881     0.87333    -0.65691
  E(xc)    -439.57250  -439.53442  -439.60716    -0.00768    -0.01760    -0.01269
  Local      21.11449    25.93274    17.65653    -0.49501    -2.65264     1.08422
  n-local   377.44487   377.44487   377.44487     0.00000     0.00000     0.00000
  augment    17.15782    17.15782    17.15782     0.00000     0.00000     0.00000
  Kinetic   621.70086   620.59367   622.11150     0.11765     0.11969     0.16170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.18885     9.84637     9.53778     0.87129    -0.99323    -2.95188
  in kB       2.25730     3.09176     2.99486     0.27358    -0.31187    -0.92689
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.94 kB
  Total+kin.     4.187       5.079       5.552       0.364      -0.237      -0.886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48716556 eV

  energy  without entropy=     -461.23101744  energy(sigma->0) =     -461.35909150
 
 d Force = 0.1174515E-01[-0.764E-02, 0.311E-01]  d Energy = 0.1177104E-01-0.259E-04
 d Force = 0.5586670E-01[ 0.140E-01, 0.977E-01]  d Ewald  = 0.5587236E-01-0.566E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.487166  see above
  kinetic energy EKIN   =        10.316262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.52 K)
  nose potential ES     =       -10.181022
  nose kinetic   EPS    =         0.000290
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351635 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5501
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        801.88        797.03

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9599: real time    6.3196


--------------------------------------- Iteration   2448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0264: real time    0.0275
     EDDAV:  cpu time    1.5171: real time    1.5176
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6930: real time    1.7326

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.8044786E-02  (-0.8130424E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0623239 magnetization 

  free energy =  -0.461495210302E+03  energy without entropy=  -0.461239494434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1116
    SETDIJ:  cpu time    0.0267: real time    0.0272
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0024: real time    0.0041
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6580929E-05  (-0.6556982E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0623137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335

  free energy =  -0.461495216883E+03  energy without entropy=  -0.461239506367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1041
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9280: real time    0.9284
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0499: real time    1.0611

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5318225E-07  (-0.1272112E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0623137 magnetization 

  free energy =  -0.461495216936E+03  energy without entropy=  -0.461239503560E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.00654  -627.32486  -624.44372     1.17466     0.78461    -3.55427
  Hartree     5.31272     3.47960     6.99698     0.09688     0.90334    -0.68130
  E(xc)    -439.57515  -439.53297  -439.60763    -0.00781    -0.01796    -0.01050
  Local      21.04430    25.99889    17.72953    -0.51841    -2.74538     1.18294
  n-local   377.45066   377.45066   377.45066     0.00000     0.00000     0.00000
  augment    17.15815    17.15815    17.15815     0.00000     0.00000     0.00000
  Kinetic   621.78296   620.44551   622.19398     0.13456     0.10467     0.10782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.25561     9.76349     9.56644     0.87987    -0.97072    -2.95531
  in kB       2.27826     3.06573     3.00386     0.27628    -0.30481    -0.92797
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.95 kB
  Total+kin.     4.207       5.057       5.572       0.359      -0.231      -0.887


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49521694 eV

  energy  without entropy=     -461.23950356  energy(sigma->0) =     -461.36736025
 
 d Force = 0.8045335E-02[-0.114E-01, 0.274E-01]  d Energy = 0.8051375E-02-0.604E-05
 d Force = 0.4773385E-01[ 0.563E-02, 0.898E-01]  d Ewald  = 0.4773870E-01-0.485E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.495217  see above
  kinetic energy EKIN   =        10.328065
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.89 K)
  nose potential ES     =       -10.184627
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351733 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5737
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        802.54        796.68

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9743: real time    6.3608


--------------------------------------- Iteration   2449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5406: real time    1.5409
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7170: real time    1.7558

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.4134300E-02  (-0.8403910E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623961 magnetization 

  free energy =  -0.461499351183E+03  energy without entropy=  -0.461244025907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2834

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7595750E-05  (-0.7589601E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6779
  0.6779

  free energy =  -0.461499358779E+03  energy without entropy=  -0.461244031113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9340: real time    0.9345
       DOS:  cpu time    0.0023: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0583: real time    1.0821

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.6917526E-07  (-0.1279071E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623854 magnetization 

  free energy =  -0.461499358848E+03  energy without entropy=  -0.461244034232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.95293  -627.29362  -624.56758     1.16463     0.87916    -3.56779
  Hartree     5.32309     3.46059     6.96855     0.11380     0.93202    -0.70337
  E(xc)    -439.57957  -439.53301  -439.60914    -0.00807    -0.01836    -0.00825
  Local      20.96860    26.04086    17.81523    -0.54098    -2.83518     1.27793
  n-local   377.46871   377.46871   377.46871     0.00000     0.00000     0.00000
  augment    17.15870    17.15870    17.15870     0.00000     0.00000     0.00000
  Kinetic   621.86347   620.30342   622.28553     0.15416     0.08931     0.05095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33858     9.69417     9.60851     0.88355    -0.95305    -2.95053
  in kB       2.30431     3.04396     3.01707     0.27743    -0.29926    -0.92647
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.95 kB
  Total+kin.     4.230       5.035       5.590       0.352      -0.226      -0.886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49935885 eV

  energy  without entropy=     -461.24403423  energy(sigma->0) =     -461.37169654
 
 d Force = 0.4166875E-02[-0.153E-01, 0.236E-01]  d Energy = 0.4141912E-02 0.250E-04
 d Force = 0.3898431E-01[-0.324E-02, 0.812E-01]  d Ewald  = 0.3898893E-01-0.462E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.499359  see above
  kinetic energy EKIN   =        10.318400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.59 K)
  nose potential ES     =       -10.171648
  nose kinetic   EPS    =         0.000940
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351667 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5685
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        802.93        797.07

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0135: real time    6.4137


--------------------------------------- Iteration   2450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5609: real time    1.5613
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7362: real time    1.7771

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1565085E-03  (-0.8070462E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624900 magnetization 

  free energy =  -0.461499515288E+03  energy without entropy=  -0.461244534557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1685: real time    0.1907
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0484: real time    1.0486
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3095: real time    1.3311

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7400743E-05  (-0.7381096E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.461499522688E+03  energy without entropy=  -0.461244545500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9218: real time    0.9220
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0475: real time    1.0647

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5191578E-07  (-0.1248812E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624832 magnetization 

  free energy =  -0.461499522740E+03  energy without entropy=  -0.461244543100E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.88789  -627.25011  -624.70601     1.14724     0.96622    -3.56843
  Hartree     5.33428     3.44975     6.93481     0.12934     0.95915    -0.72262
  E(xc)    -439.58610  -439.53428  -439.61224    -0.00843    -0.01878    -0.00595
  Local      20.88757    26.05811    17.91490    -0.56216    -2.92122     1.36732
  n-local   377.49596   377.49596   377.49596     0.00000     0.00000     0.00000
  augment    17.15945    17.15945    17.15945     0.00000     0.00000     0.00000
  Kinetic   621.94149   620.16880   622.38526     0.17586     0.07392    -0.00771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43326     9.63618     9.66064     0.88185    -0.94070    -2.93739
  in kB       2.33404     3.02576     3.03344     0.27690    -0.29538    -0.92234
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.96 kB
  Total+kin.     4.253       5.012       5.604       0.345      -0.223      -0.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49952274 eV

  energy  without entropy=     -461.24454310  energy(sigma->0) =     -461.37203292
 
 d Force = 0.1796075E-03[-0.192E-01, 0.196E-01]  d Energy = 0.1638920E-03 0.157E-04
 d Force = 0.2988176E-01[-0.124E-01, 0.721E-01]  d Ewald  = 0.2988535E-01-0.360E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.499523  see above
  kinetic energy EKIN   =        10.287472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.63 K)
  nose potential ES     =       -10.142322
  nose kinetic   EPS    =         0.002894
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351479 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6221
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        802.23        798.28

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0789: real time    6.5322


--------------------------------------- Iteration   2451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1299
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5548: real time    1.5551
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7302: real time    1.7803

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3792802E-02  (-0.6874495E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626003 magnetization 

  free energy =  -0.461495729886E+03  energy without entropy=  -0.461241058210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0718: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2876

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7243693E-05  (-0.7231950E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704

  free energy =  -0.461495737130E+03  energy without entropy=  -0.461241063202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0390: real time    1.0396
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1519: real time    1.1842

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5829588E-07  (-0.1327208E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625988 magnetization 

  free energy =  -0.461495737188E+03  energy without entropy=  -0.461241066045E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.81260  -627.19499  -624.85710     1.12236     1.04449    -3.55600
  Hartree     5.34548     3.44732     6.89773     0.14331     0.98440    -0.73864
  E(xc)    -439.59466  -439.53671  -439.61741    -0.00886    -0.01915    -0.00363
  Local      20.80301    26.05042    18.02570    -0.58143    -3.00260     1.44957
  n-local   377.52307   377.52307   377.52307     0.00000     0.00000     0.00000
  augment    17.16035    17.16035    17.16035     0.00000     0.00000     0.00000
  Kinetic   622.01579   620.04279   622.49265     0.19899     0.05883    -0.06731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.52894     9.58076     9.71349     0.87436    -0.93403    -2.91601
  in kB       2.36408     3.00835     3.05003     0.27455    -0.29328    -0.91562
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.96 kB
  Total+kin.     4.275       4.987       5.611       0.336      -0.221      -0.877


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49573719 eV

  energy  without entropy=     -461.24106604  energy(sigma->0) =     -461.36840162
 
 d Force =-0.3789795E-02[-0.231E-01, 0.155E-01]  d Energy =-0.3785552E-02-0.424E-05
 d Force = 0.2068051E-01[-0.215E-01, 0.629E-01]  d Ewald  = 0.2068353E-01-0.301E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.495737  see above
  kinetic energy EKIN   =        10.236272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.04 K)
  nose potential ES     =       -10.097414
  nose kinetic   EPS    =         0.005694
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351185 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6050
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        801.33        798.20

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.1291: real time    6.5904


--------------------------------------- Iteration   2452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5586: real time    1.5592
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7346: real time    1.7737

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7691393E-02  (-0.6152500E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627284 magnetization 

  free energy =  -0.461488045737E+03  energy without entropy=  -0.461233647726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0604: real time    1.0608
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2705

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8879903E-05  (-0.8872246E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  0.6501

  free energy =  -0.461488054617E+03  energy without entropy=  -0.461233660576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9664: real time    0.9667
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0800: real time    1.1102

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.9533278E-07  (-0.1566647E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627339 magnetization 

  free energy =  -0.461488054712E+03  energy without entropy=  -0.461233658223E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.72840  -627.12905  -625.01890     1.08998     1.11273    -3.53046
  Hartree     5.35726     3.45326     6.85534     0.15554     1.00760    -0.75103
  E(xc)    -439.60477  -439.54041  -439.62494    -0.00929    -0.01947    -0.00132
  Local      20.71526    26.01804    18.14902    -0.59828    -3.07849     1.52307
  n-local   377.54831   377.54831   377.54831     0.00000     0.00000     0.00000
  augment    17.16141    17.16141    17.16141     0.00000     0.00000     0.00000
  Kinetic   622.08571   619.92671   622.60641     0.22306     0.04436    -0.12668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62329     9.52677     9.76517     0.86101    -0.93327    -2.88642
  in kB       2.39371     2.99140     3.06626     0.27036    -0.29305    -0.90634
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.95 kB
  Total+kin.     4.293       4.957       5.613       0.325      -0.222      -0.869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48805471 eV

  energy  without entropy=     -461.23365822  energy(sigma->0) =     -461.36085647
 
 d Force =-0.7679431E-02[-0.269E-01, 0.116E-01]  d Energy =-0.7682477E-02 0.305E-05
 d Force = 0.1165067E-01[-0.304E-01, 0.537E-01]  d Ewald  = 0.1165312E-01-0.245E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2283


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.488055  see above
  kinetic energy EKIN   =        10.166453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.87 K)
  nose potential ES     =       -10.038185
  nose kinetic   EPS    =         0.009017
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350769 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6221
    FEWALD:  cpu time    0.0234: real time    0.0243

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        802.11        797.81

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0404: real time    6.5165


--------------------------------------- Iteration   2453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5879: real time    1.5883
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7636: real time    1.8015

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1146906E-01  (-0.6826822E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0628797 magnetization 

  free energy =  -0.461476585555E+03  energy without entropy=  -0.461222438277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1385334E-04  (-0.1381447E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0628913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632

  free energy =  -0.461476599408E+03  energy without entropy=  -0.461222446862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9850: real time    0.9852
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1119: real time    1.1282

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1073222E-06  (-0.2304348E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0628913 magnetization 

  free energy =  -0.461476599515E+03  energy without entropy=  -0.461222451301E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2948: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.63673  -627.05322  -625.18943     1.05019     1.16986    -3.49192
  Hartree     5.36873     3.46743     6.80991     0.16587     1.02843    -0.75936
  E(xc)    -439.61569  -439.54561  -439.63479    -0.00971    -0.01979     0.00098
  Local      20.62629    25.96167    18.28170    -0.61216    -3.14787     1.58644
  n-local   377.58558   377.58558   377.58558     0.00000     0.00000     0.00000
  augment    17.16263    17.16263    17.16263     0.00000     0.00000     0.00000
  Kinetic   622.15025   619.82151   622.72580     0.24748     0.03086    -0.18507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72956     9.48849     9.82991     0.84167    -0.93852    -2.84894
  in kB       2.42708     2.97938     3.08659     0.26428    -0.29469    -0.89456
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.95 kB
  Total+kin.     4.314       4.930       5.612       0.314      -0.223      -0.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47659952 eV

  energy  without entropy=     -461.22245130  energy(sigma->0) =     -461.34952541
 
 d Force =-0.1145782E-01[-0.306E-01, 0.768E-02]  d Energy =-0.1145520E-01-0.262E-05
 d Force = 0.3021828E-02[-0.387E-01, 0.448E-01]  d Ewald  = 0.3023718E-02-0.189E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2152


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.476600  see above
  kinetic energy EKIN   =        10.080232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.19 K)
  nose potential ES     =        -9.966357
  nose kinetic   EPS    =         0.012470
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350255 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6114
    FEWALD:  cpu time    0.0232: real time    0.0244

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        802.89        798.71

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1144: real time    6.5423


--------------------------------------- Iteration   2454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1216
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5934: real time    1.5939
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7691: real time    1.8108

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1504694E-01  (-0.6504444E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0630617 magnetization 

  free energy =  -0.461461552465E+03  energy without entropy=  -0.461207628645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0584: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1309853E-04  (-0.1308699E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0630776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.461461565563E+03  energy without entropy=  -0.461207642157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1109
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9448: real time    0.9452
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0697: real time    1.0856

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1287708E-06  (-0.2065150E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0630776 magnetization 

  free energy =  -0.461461565692E+03  energy without entropy=  -0.461207640831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.53914  -626.96851  -625.36675     1.00314     1.21494    -3.44064
  Hartree     5.38041     3.48991     6.75925     0.17412     1.04662    -0.76331
  E(xc)    -439.62670  -439.55248  -439.64647    -0.01012    -0.02017     0.00321
  Local      20.53660    25.88186    18.42537    -0.62261    -3.20969     1.63826
  n-local   377.62904   377.62904   377.62904     0.00000     0.00000     0.00000
  augment    17.16408    17.16408    17.16408     0.00000     0.00000     0.00000
  Kinetic   622.20909   619.72833   622.84914     0.27194     0.01855    -0.24146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.84188     9.46075     9.90216     0.81647    -0.94975    -2.80393
  in kB       2.46235     2.97067     3.10927     0.25637    -0.29822    -0.88043
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.95 kB
  Total+kin.     4.334       4.902       5.610       0.301      -0.227      -0.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46156569 eV

  energy  without entropy=     -461.20764083  energy(sigma->0) =     -461.33460326
 
 d Force =-0.1503649E-01[-0.340E-01, 0.395E-02]  d Energy =-0.1503382E-01-0.267E-05
 d Force =-0.4986354E-02[-0.464E-01, 0.364E-01]  d Ewald  =-0.4985215E-02-0.114E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2170


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.461566  see above
  kinetic energy EKIN   =         9.980331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.08 K)
  nose potential ES     =        -9.884059
  nose kinetic   EPS    =         0.015638
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349655 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.6268
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        802.38        798.16

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.1100: real time    6.5882


--------------------------------------- Iteration   2455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5651: real time    1.5652
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7404: real time    1.7766

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1825647E-01  (-0.7026505E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632721 magnetization 

  free energy =  -0.461443309090E+03  energy without entropy=  -0.461189590359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1610082E-04  (-0.1608480E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394

  free energy =  -0.461443325190E+03  energy without entropy=  -0.461189599401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0518: real time    1.0520
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1742: real time    1.1923

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1367202E-06  (-0.2531544E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632846 magnetization 

  free energy =  -0.461443325327E+03  energy without entropy=  -0.461189604085E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.3038
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.43724  -626.87601  -625.54898     0.94905     1.24719    -3.37700
  Hartree     5.39145     3.52008     6.70584     0.18008     1.06187    -0.76258
  E(xc)    -439.63740  -439.56094  -439.65912    -0.01052    -0.02059     0.00533
  Local      20.44828    25.78013    18.57671    -0.62899    -3.26292     1.67759
  n-local   377.66607   377.66607   377.66607     0.00000     0.00000     0.00000
  augment    17.16569    17.16569    17.16569     0.00000     0.00000     0.00000
  Kinetic   622.26127   619.64770   622.97514     0.29603     0.00762    -0.29531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94661     9.43122     9.96985     0.78564    -0.96684    -2.75196
  in kB       2.49523     2.96140     3.13053     0.24669    -0.30359    -0.86412
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.94 kB
  Total+kin.     4.350       4.872       5.602       0.287      -0.232      -0.830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44332533 eV

  energy  without entropy=     -461.18960409  energy(sigma->0) =     -461.31646471
 
 d Force =-0.1825021E-01[-0.370E-01, 0.491E-03]  d Energy =-0.1824037E-01-0.984E-05
 d Force =-0.1217978E-01[-0.532E-01, 0.289E-01]  d Ewald  =-0.1217944E-01-0.340E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.443325  see above
  kinetic energy EKIN   =         9.869947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.65 K)
  nose potential ES     =        -9.793752
  nose kinetic   EPS    =         0.018136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348995 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6226
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        802.23        797.85

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.1608: real time    6.6095


--------------------------------------- Iteration   2456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5881: real time    1.5885
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7649: real time    1.8049

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2104016E-01  (-0.5689256E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634944 magnetization 

  free energy =  -0.461422285027E+03  energy without entropy=  -0.461168747360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0712: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1053839E-04  (-0.1054325E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0635061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6857
  0.6857

  free energy =  -0.461422295566E+03  energy without entropy=  -0.461168760412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1306: real time    1.1309
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.2787

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.1174913E-06  (-0.1957140E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0635061 magnetization 

  free energy =  -0.461422295683E+03  energy without entropy=  -0.461168758424E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.33265  -626.77686  -625.73432     0.88823     1.26605    -3.30152
  Hartree     5.40228     3.55783     6.64724     0.18356     1.07400    -0.75688
  E(xc)    -439.64775  -439.57064  -439.67164    -0.01095    -0.02105     0.00728
  Local      20.36199    25.65747    18.73770    -0.63090    -3.30671     1.70319
  n-local   377.70782   377.70782   377.70782     0.00000     0.00000     0.00000
  augment    17.16740    17.16740    17.16740     0.00000     0.00000     0.00000
  Kinetic   622.30630   619.58043   623.10182     0.31970    -0.00179    -0.34577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05391     9.41196    10.04453     0.74965    -0.98950    -2.69370
  in kB       2.52892     2.95535     3.15398     0.23539    -0.31070    -0.84582
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.93 kB
  Total+kin.     4.367       4.843       5.593       0.272      -0.238      -0.813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42229568 eV

  energy  without entropy=     -461.16875842  energy(sigma->0) =     -461.29552705
 
 d Force =-0.2100441E-01[-0.395E-01,-0.249E-02]  d Energy =-0.2102964E-01 0.252E-04
 d Force =-0.1840476E-01[-0.590E-01, 0.222E-01]  d Ewald  =-0.1840530E-01 0.543E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.422296  see above
  kinetic energy EKIN   =         9.752543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.01 K)
  nose potential ES     =        -9.698162
  nose kinetic   EPS    =         0.019661
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348253 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5808
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        802.03        798.12

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.2748: real time    6.6699


--------------------------------------- Iteration   2457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5841: real time    1.5846
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.7977

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2337930E-01  (-0.5684310E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637236 magnetization 

  free energy =  -0.461398916263E+03  energy without entropy=  -0.461145545449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0488: real time    1.0492
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2370: real time    1.2561

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9063643E-05  (-0.9043051E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.7346

  free energy =  -0.461398925327E+03  energy without entropy=  -0.461145548472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8999: real time    0.9002
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0225: real time    1.0389

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5650872E-07  (-0.1619779E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637346 magnetization 

  free energy =  -0.461398925384E+03  energy without entropy=  -0.461145552527E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3357: real time    0.3361
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2270: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.22699  -626.67218  -625.92111     0.82102     1.27110    -3.21479
  Hartree     5.41202     3.60235     6.58635     0.18452     1.08286    -0.74610
  E(xc)    -439.65808  -439.58096  -439.68310    -0.01139    -0.02149     0.00903
  Local      20.27994    25.51570    18.90469    -0.62794    -3.34028     1.71452
  n-local   377.75329   377.75329   377.75329     0.00000     0.00000     0.00000
  augment    17.16916    17.16916    17.16916     0.00000     0.00000     0.00000
  Kinetic   622.34323   619.52705   623.22796     0.34279    -0.00943    -0.39256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16106     9.40292    10.12574     0.70899    -1.01724    -2.62990
  in kB       2.56257     2.95251     3.17948     0.22262    -0.31941    -0.82579
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.93 kB
  Total+kin.     4.384       4.816       5.585       0.257      -0.246      -0.794


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39892538 eV

  energy  without entropy=     -461.14555253  energy(sigma->0) =     -461.27223896
 
 d Force =-0.2336657E-01[-0.417E-01,-0.503E-02]  d Energy =-0.2337030E-01 0.373E-05
 d Force =-0.2353961E-01[-0.637E-01, 0.166E-01]  d Ewald  =-0.2354152E-01 0.191E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2212


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.398925  see above
  kinetic energy EKIN   =         9.631579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.25 K)
  nose potential ES     =        -9.600185
  nose kinetic   EPS    =         0.020023
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347508 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6172
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6405.27 KBytes
  max/ min on nodes  :        802.89        798.40

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0125: real time    6.4488


--------------------------------------- Iteration   2458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1376
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5289: real time    1.5294
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7046: real time    1.7620

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2530778E-01  (-0.5393289E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639578 magnetization 

  free energy =  -0.461373617550E+03  energy without entropy=  -0.461120387251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1094
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0594: real time    1.0599
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2384: real time    1.2629

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5766437E-05  (-0.5760144E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  0.7744

  free energy =  -0.461373623317E+03  energy without entropy=  -0.461120393417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1147
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9061: real time    0.9063
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0252: real time    1.0503

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2738079E-07  (-0.1088636E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639716 magnetization 

  free energy =  -0.461373623344E+03  energy without entropy=  -0.461120391737E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.12185  -626.56308  -626.10784     0.74782     1.26214    -3.11752
  Hartree     5.42107     3.65372     6.52013     0.18285     1.08820    -0.73003
  E(xc)    -439.66898  -439.59122  -439.69288    -0.01185    -0.02188     0.01056
  Local      20.20277    25.35562    19.08052    -0.61992    -3.36260     1.71074
  n-local   377.80027   377.80027   377.80027     0.00000     0.00000     0.00000
  augment    17.17097    17.17097    17.17097     0.00000     0.00000     0.00000
  Kinetic   622.37185   619.48810   623.35153     0.36549    -0.01537    -0.43518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26461     9.40289    10.21121     0.66439    -1.04951    -2.56143
  in kB       2.59508     2.95250     3.20632     0.20862    -0.32955    -0.80429
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.92 kB
  Total+kin.     4.399       4.791       5.577       0.241      -0.256      -0.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37362334 eV

  energy  without entropy=     -461.12039174  energy(sigma->0) =     -461.24700754
 
 d Force =-0.2532333E-01[-0.434E-01,-0.721E-02]  d Energy =-0.2530204E-01-0.213E-04
 d Force =-0.2750544E-01[-0.671E-01, 0.121E-01]  d Ewald  =-0.2750791E-01 0.247E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.373623  see above
  kinetic energy EKIN   =         9.510472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.49 K)
  nose potential ES     =        -9.502804
  nose kinetic   EPS    =         0.019172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346783 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3807: real time    0.5828
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        803.32        797.11

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9618: real time    6.4332


--------------------------------------- Iteration   2459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5676: real time    1.5680
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7434: real time    1.7821

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2684737E-01  (-0.5823628E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642020 magnetization 

  free energy =  -0.461346775951E+03  energy without entropy=  -0.461093663271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0844: real time    1.0847
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2738: real time    1.2935

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6979491E-05  (-0.6960890E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097

  free energy =  -0.461346782930E+03  energy without entropy=  -0.461093667110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9981: real time    0.9987
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1239: real time    1.1516

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1946819E-07  (-0.1298813E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642186 magnetization 

  free energy =  -0.461346782950E+03  energy without entropy=  -0.461093670050E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.01875  -626.45063  -626.29313     0.66903     1.23917    -3.01049
  Hartree     5.42858     3.71070     6.45193     0.17854     1.08999    -0.70876
  E(xc)    -439.68092  -439.60087  -439.70091    -0.01229    -0.02221     0.01190
  Local      20.13242    25.17959    19.26136    -0.60658    -3.37315     1.69177
  n-local   377.84399   377.84399   377.84399     0.00000     0.00000     0.00000
  augment    17.17286    17.17286    17.17286     0.00000     0.00000     0.00000
  Kinetic   622.39177   619.46374   623.47121     0.38773    -0.01960    -0.47351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35846     9.40788    10.29582     0.61643    -1.08579    -2.48910
  in kB       2.62455     2.95407     3.23288     0.19356    -0.34094    -0.78158
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.92 kB
  Total+kin.     4.413       4.768       5.568       0.224      -0.266      -0.751


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34678295 eV

  energy  without entropy=     -461.09367005  energy(sigma->0) =     -461.22022650
 
 d Force =-0.2684015E-01[-0.448E-01,-0.893E-02]  d Energy =-0.2684039E-01 0.240E-06
 d Force =-0.3025412E-01[-0.694E-01, 0.886E-02]  d Ewald  =-0.3025761E-01 0.349E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.346783  see above
  kinetic energy EKIN   =         9.392539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.82 K)
  nose potential ES     =        -9.409009
  nose kinetic   EPS    =         0.017201
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346052 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5737
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        802.73        797.58

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1225: real time    6.5115


--------------------------------------- Iteration   2460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5842: real time    1.5844
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0600: real time    0.0625
    MIXING:  cpu time    0.0044: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.7607: real time    1.8083

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2792439E-01  (-0.6049760E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0644604 magnetization 

  free energy =  -0.461318858542E+03  energy without entropy=  -0.461065831189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1157
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0597: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2675

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7956165E-05  (-0.7963788E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0644723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036

  free energy =  -0.461318866498E+03  energy without entropy=  -0.461065842554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1065
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8905: real time    0.8907
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0158: real time    1.0258

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5810034E-07  (-0.1330043E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0644723 magnetization 

  free energy =  -0.461318866556E+03  energy without entropy=  -0.461065840302E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2959
    FORHAR:  cpu time    0.2265: real time    0.2391
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0076
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.91911  -626.33587  -626.47577     0.58512     1.20236    -2.89451
  Hartree     5.43492     3.77340     6.37861     0.17154     1.08800    -0.68213
  E(xc)    -439.69411  -439.60968  -439.70756    -0.01271    -0.02245     0.01306
  Local      20.06935    24.98847    19.45037    -0.58785    -3.37109     1.65706
  n-local   377.88633   377.88633   377.88633     0.00000     0.00000     0.00000
  augment    17.17483    17.17483    17.17483     0.00000     0.00000     0.00000
  Kinetic   622.40307   619.45443   623.58466     0.40984    -0.02233    -0.50722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.44379     9.42042    10.37998     0.56594    -1.12551    -2.41374
  in kB       2.65135     2.95801     3.25931     0.17771    -0.35341    -0.75791
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.91 kB
  Total+kin.     4.425       4.749       5.560       0.208      -0.278      -0.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31886656 eV

  energy  without entropy=     -461.06584030  energy(sigma->0) =     -461.19235343
 
 d Force =-0.2792895E-01[-0.456E-01,-0.102E-01]  d Energy =-0.2791639E-01-0.126E-04
 d Force =-0.3175708E-01[-0.704E-01, 0.686E-02]  d Ewald  =-0.3176159E-01 0.451E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2762


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0726

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.318867  see above
  kinetic energy EKIN   =         9.280870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.35 K)
  nose potential ES     =        -9.321710
  nose kinetic   EPS    =         0.014337
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345369 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6375
    FEWALD:  cpu time    0.0232: real time    0.0266

 real space projection operators:
  total allocation   :       6406.09 KBytes
  max/ min on nodes  :        802.85        798.63

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0204: real time    6.6552


--------------------------------------- Iteration   2461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1472
    SETDIJ:  cpu time    0.0259: real time    0.0367
     EDDAV:  cpu time    1.5848: real time    1.5945
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7600: real time    1.8480

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2856751E-01  (-0.6144227E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0647167 magnetization 

  free energy =  -0.461290298984E+03  energy without entropy=  -0.461037326407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0503: real time    1.0507
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2337: real time    1.2590

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8287437E-05  (-0.8284400E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0647254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867

  free energy =  -0.461290307271E+03  energy without entropy=  -0.461037332850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1106
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8900: real time    0.8903
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0129: real time    1.0297

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5746188E-07  (-0.1449178E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0647254 magnetization 

  free energy =  -0.461290307329E+03  energy without entropy=  -0.461037335195E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.82425  -626.21973  -626.65473     0.49653     1.15204    -2.77048
  Hartree     5.43928     3.84080     6.30328     0.16184     1.08225    -0.65018
  E(xc)    -439.70825  -439.61778  -439.71351    -0.01311    -0.02260     0.01409
  Local      20.01505    24.78448    19.64419    -0.56359    -3.35600     1.60666
  n-local   377.93129   377.93129   377.93129     0.00000     0.00000     0.00000
  augment    17.17682    17.17682    17.17682     0.00000     0.00000     0.00000
  Kinetic   622.40567   619.45978   623.69051     0.43179    -0.02357    -0.53645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52412     9.44415    10.46635     0.51345    -1.16789    -2.33635
  in kB       2.67657     2.96546     3.28643     0.16122    -0.36672    -0.73361
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.91 kB
  Total+kin.     4.437       4.734       5.554       0.191      -0.290      -0.704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29030733 eV

  energy  without entropy=     -461.03733520  energy(sigma->0) =     -461.16382126
 
 d Force =-0.2855476E-01[-0.460E-01,-0.111E-01]  d Energy =-0.2855923E-01 0.447E-05
 d Force =-0.3202750E-01[-0.702E-01, 0.610E-02]  d Ewald  =-0.3203300E-01 0.550E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2254


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.290307  see above
  kinetic energy EKIN   =         9.178327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.17 K)
  nose potential ES     =        -9.243663
  nose kinetic   EPS    =         0.010920
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344723 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5917
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        802.46        798.55

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0015: real time    6.6387


--------------------------------------- Iteration   2462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5756: real time    1.5760
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7507: real time    1.7904

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2875266E-01  (-0.5998514E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0649601 magnetization 

  free energy =  -0.461261554612E+03  energy without entropy=  -0.461008596615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1087
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0608: real time    1.0613
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2443: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7488477E-05  (-0.7463987E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0649706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.461261562100E+03  energy without entropy=  -0.461008606275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8786: real time    0.8791
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0010: real time    1.0206

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3832702E-07  (-0.1367300E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0649706 magnetization 

  free energy =  -0.461261562139E+03  energy without entropy=  -0.461008604425E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2275: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.73537  -626.10311  -626.82912     0.40373     1.08873    -2.63931
  Hartree     5.44207     3.91270     6.22322     0.14942     1.07253    -0.61301
  E(xc)    -439.72264  -439.62550  -439.71955    -0.01355    -0.02263     0.01498
  Local      19.96956    24.56889    19.84565    -0.53380    -3.32724     1.54055
  n-local   377.96627   377.96627   377.96627     0.00000     0.00000     0.00000
  augment    17.17878    17.17878    17.17878     0.00000     0.00000     0.00000
  Kinetic   622.39988   619.47974   623.78685     0.45388    -0.02355    -0.56102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58706     9.46628    10.54060     0.45968    -1.21215    -2.25781
  in kB       2.69633     2.97241     3.30974     0.14434    -0.38061    -0.70895
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.90 kB
  Total+kin.     4.446       4.721       5.547       0.175      -0.303      -0.679


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26156214 eV

  energy  without entropy=     -461.00860443  energy(sigma->0) =     -461.13508328
 
 d Force =-0.2874010E-01[-0.460E-01,-0.114E-01]  d Energy =-0.2874519E-01 0.509E-05
 d Force =-0.3110551E-01[-0.688E-01, 0.657E-02]  d Ewald  =-0.3111188E-01 0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.261562  see above
  kinetic energy EKIN   =         9.087451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.34 K)
  nose potential ES     =        -9.177398
  nose kinetic   EPS    =         0.007363
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344147 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.6265
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        801.95        798.48

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9895: real time    6.4419


--------------------------------------- Iteration   2463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1282
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5683: real time    1.5686
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7440: real time    1.7929

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2849280E-01  (-0.5995955E-04)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0651964 magnetization 

  free energy =  -0.461233069305E+03  energy without entropy=  -0.460980084764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1042
    SETDIJ:  cpu time    0.0267: real time    0.0271
     EDDAV:  cpu time    1.0603: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2583

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7815259E-05  (-0.7808745E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0652018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063

  free energy =  -0.461233077120E+03  energy without entropy=  -0.460980091776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1061
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9956: real time    0.9958
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1186: real time    1.1312

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7095514E-07  (-0.1493959E-06)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0652018 magnetization 

  free energy =  -0.461233077191E+03  energy without entropy=  -0.460980093251E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0829: real time    0.0829
    FORLOC:  cpu time    0.2173: real time    0.2174
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.65353  -625.98681  -626.99819     0.30718     1.01313    -2.50196
  Hartree     5.44256     3.98817     6.14110     0.13435     1.05896    -0.57081
  E(xc)    -439.73641  -439.63319  -439.72635    -0.01402    -0.02255     0.01573
  Local      19.93398    24.34385    20.05197    -0.49848    -3.28470     1.45911
  n-local   377.99918   377.99918   377.99918     0.00000     0.00000     0.00000
  augment    17.18065    17.18065    17.18065     0.00000     0.00000     0.00000
  Kinetic   622.38581   619.51360   623.87255     0.47611    -0.02232    -0.58115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64075     9.49396    10.60942     0.40514    -1.25748    -2.17908
  in kB       2.71319     2.98110     3.33135     0.12721    -0.39485    -0.68423
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.90 kB
  Total+kin.     4.455       4.712       5.541       0.159      -0.317      -0.654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23307719 eV

  energy  without entropy=     -460.98009325  energy(sigma->0) =     -461.10658522
 
 d Force =-0.2851556E-01[-0.456E-01,-0.114E-01]  d Energy =-0.2848495E-01-0.306E-04
 d Force =-0.2905734E-01[-0.663E-01, 0.821E-02]  d Ewald  =-0.2906466E-01 0.732E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1929


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.233077  see above
  kinetic energy EKIN   =         9.010433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.95 K)
  nose potential ES     =        -9.125159
  nose kinetic   EPS    =         0.004111
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343692 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.6298
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        801.45        798.91

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1153: real time    6.5384


--------------------------------------- Iteration   2464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6102: real time    1.6107
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7862: real time    1.8244

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2787981E-01  (-0.6503073E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0654191 magnetization 

  free energy =  -0.461205197311E+03  energy without entropy=  -0.460952138723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0494: real time    1.0497
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2360: real time    1.2565

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9066196E-05  (-0.9049570E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0654241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682

  free energy =  -0.461205206377E+03  energy without entropy=  -0.460952152233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9528: real time    0.9533
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0752: real time    1.0927

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7757490E-07  (-0.1587024E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0654241 magnetization 

  free energy =  -0.461205206455E+03  energy without entropy=  -0.460952149754E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0691: real time    0.0691
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1250: real time    0.1251
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2282
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.57968  -625.87153  -627.16135     0.20731     0.92606    -2.35940
  Hartree     5.44121     4.06714     6.05462     0.11669     1.04144    -0.52380
  E(xc)    -439.74877  -439.64107  -439.73426    -0.01455    -0.02238     0.01633
  Local      19.90810    24.11047    20.26559    -0.45779    -3.22807     1.36273
  n-local   378.03195   378.03195   378.03195     0.00000     0.00000     0.00000
  augment    17.18246    17.18246    17.18246     0.00000     0.00000     0.00000
  Kinetic   622.36391   619.56131   623.94621     0.49869    -0.02028    -0.59680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68770     9.52924    10.67374     0.35036    -1.30323    -2.10094
  in kB       2.72793     2.99218     3.35155     0.11001    -0.40921    -0.65969
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.90 kB
  Total+kin.     4.465       4.708       5.537       0.143      -0.331      -0.629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20520646 eV

  energy  without entropy=     -460.95214975  energy(sigma->0) =     -461.07867810
 
 d Force =-0.2786119E-01[-0.448E-01,-0.109E-01]  d Energy =-0.2787074E-01 0.954E-05
 d Force =-0.2597201E-01[-0.629E-01, 0.109E-01]  d Ewald  =-0.2598025E-01 0.823E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.205206  see above
  kinetic energy EKIN   =         8.949160
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.05 K)
  nose potential ES     =        -9.088846
  nose kinetic   EPS    =         0.001596
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343296 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5826
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6405.12 KBytes
  max/ min on nodes  :        801.80        798.91

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0836: real time    6.4756


--------------------------------------- Iteration   2465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5971: real time    1.5976
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7728: real time    1.8118

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2675777E-01  (-0.6855208E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0656293 magnetization 

  free energy =  -0.461178448606E+03  energy without entropy=  -0.460925272637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1222
    SETDIJ:  cpu time    0.0263: real time    0.0287
     EDDAV:  cpu time    1.0485: real time    1.0509
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2251: real time    1.2693

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1168486E-04  (-0.1170227E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0656240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767

  free energy =  -0.461178460291E+03  energy without entropy=  -0.460925284634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9446: real time    0.9449
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0686: real time    1.0905

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1125391E-06  (-0.1925531E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0656240 magnetization 

  free energy =  -0.461178460403E+03  energy without entropy=  -0.460925285692E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.51459  -625.75786  -627.31813     0.10459     0.82850    -2.21264
  Hartree     5.43740     4.14867     5.96650     0.09654     1.02013    -0.47216
  E(xc)    -439.75927  -439.64915  -439.74327    -0.01509    -0.02213     0.01679
  Local      19.89277    23.87072    20.48367    -0.41185    -3.15744     1.25207
  n-local   378.07422   378.07422   378.07422     0.00000     0.00000     0.00000
  augment    17.18410    17.18410    17.18410     0.00000     0.00000     0.00000
  Kinetic   622.33432   619.62190   624.00674     0.52156    -0.01767    -0.60834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73745     9.58111    10.74234     0.29574    -1.34860    -2.02428
  in kB       2.74356     3.00846     3.37309     0.09286    -0.42346    -0.63562
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.91 kB
  Total+kin.     4.480       4.713       5.538       0.128      -0.345      -0.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17846040 eV

  energy  without entropy=     -460.92528569  energy(sigma->0) =     -461.05187305
 
 d Force =-0.2675173E-01[-0.435E-01,-0.100E-01]  d Energy =-0.2674605E-01-0.568E-05
 d Force =-0.2195942E-01[-0.586E-01, 0.146E-01]  d Ewald  =-0.2196860E-01 0.918E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.178460  see above
  kinetic energy EKIN   =         8.905215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.68 K)
  nose potential ES     =        -9.069973
  nose kinetic   EPS    =         0.000194
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343024 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5777
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        801.99        798.83

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0687: real time    6.4923


--------------------------------------- Iteration   2466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1171
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5575: real time    1.5579
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7347: real time    1.7726

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2530240E-01  (-0.6324031E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0657993 magnetization 

  free energy =  -0.461153157890E+03  energy without entropy=  -0.460899818830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0595: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2422: real time    1.2660

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9176174E-05  (-0.9173232E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0658021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  0.6983

  free energy =  -0.461153167067E+03  energy without entropy=  -0.460899830623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.1083: real time    1.1085
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.2325: real time    1.2495

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1134376E-06  (-0.1864099E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0658021 magnetization 

  free energy =  -0.461153167180E+03  energy without entropy=  -0.460899829369E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.45891  -625.64635  -627.46818    -0.00059     0.72154    -2.06268
  Hartree     5.43170     4.23274     5.87387     0.07399     0.99492    -0.41624
  E(xc)    -439.76776  -439.65715  -439.75291    -0.01566    -0.02181     0.01713
  Local      19.88755    23.62556    20.70919    -0.36088    -3.07264     1.12776
  n-local   378.09878   378.09878   378.09878     0.00000     0.00000     0.00000
  augment    17.18558    17.18558    17.18558     0.00000     0.00000     0.00000
  Kinetic   622.29747   619.69499   624.05323     0.54494    -0.01484    -0.61578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76291     9.62266    10.78806     0.24180    -1.39283    -1.94982
  in kB       2.75155     3.02151     3.38745     0.07593    -0.43735    -0.61224
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.91 kB
  Total+kin.     4.490       4.718       5.537       0.113      -0.360      -0.579


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15316718 eV

  energy  without entropy=     -460.89982937  energy(sigma->0) =     -461.02649827
 
 d Force =-0.2529402E-01[-0.420E-01,-0.861E-02]  d Energy =-0.2529322E-01-0.799E-06
 d Force =-0.1712417E-01[-0.535E-01, 0.192E-01]  d Ewald  =-0.1713406E-01 0.989E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.153167  see above
  kinetic energy EKIN   =         8.879746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.89 K)
  nose potential ES     =        -9.069623
  nose kinetic   EPS    =         0.000178
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342865 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5852
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        802.42        798.55

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.2021: real time    6.6059


--------------------------------------- Iteration   2467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0276
     EDDAV:  cpu time    1.5521: real time    1.5527
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7276: real time    1.7703

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2355662E-01  (-0.6455891E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0659653 magnetization 

  free energy =  -0.461129610450E+03  energy without entropy=  -0.460876068948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1126
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0388: real time    1.0390
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2259: real time    1.2459

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6202301E-05  (-0.6199213E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0659643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980

  free energy =  -0.461129616653E+03  energy without entropy=  -0.460876074752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1458: real time    0.1681
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8726: real time    0.8731
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0466: real time    1.0727

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4002868E-07  (-0.1196279E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0659643 magnetization 

  free energy =  -0.461129616693E+03  energy without entropy=  -0.460876075416E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.41314  -625.53742  -627.61126    -0.10779     0.60638    -1.91056
  Hartree     5.42345     4.31820     5.77988     0.04918     0.96601    -0.35643
  E(xc)    -439.77448  -439.66476  -439.76244    -0.01622    -0.02139     0.01733
  Local      19.89315    23.37715    20.93877    -0.30499    -2.97407     0.99085
  n-local   378.12335   378.12335   378.12335     0.00000     0.00000     0.00000
  augment    17.18693    17.18693    17.18693     0.00000     0.00000     0.00000
  Kinetic   622.25377   619.77951   624.08527     0.56864    -0.01192    -0.61953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78153     9.67148    10.82900     0.18882    -1.43499    -1.87834
  in kB       2.75740     3.03684     3.40030     0.05929    -0.45059    -0.58980
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.92 kB
  Total+kin.     4.502       4.729       5.537       0.100      -0.374      -0.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12961669 eV

  energy  without entropy=     -460.87607542  energy(sigma->0) =     -461.00284605
 
 d Force =-0.2353255E-01[-0.401E-01,-0.701E-02]  d Energy =-0.2355049E-01 0.179E-04
 d Force =-0.1160776E-01[-0.478E-01, 0.246E-01]  d Ewald  =-0.1161831E-01 0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.129617  see above
  kinetic energy EKIN   =         8.873535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.70 K)
  nose potential ES     =        -9.088426
  nose kinetic   EPS    =         0.001698
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342811 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5931
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        802.54        798.71

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9931: real time    6.4762


--------------------------------------- Iteration   2468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4165: real time    1.4172
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5922: real time    1.6300

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.2141843E-01  (-0.6608863E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0661038 magnetization 

  free energy =  -0.461108198227E+03  energy without entropy=  -0.460854414654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0589: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3319049E-05  (-0.3314256E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0660993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  0.7498

  free energy =  -0.461108201546E+03  energy without entropy=  -0.460854422009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8622: real time    0.8624
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9858: real time    1.0052

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.3852165E-08  (-0.7427280E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0660993 magnetization 

  free energy =  -0.461108201542E+03  energy without entropy=  -0.460854419750E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2281: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.37762  -625.43144  -627.74720    -0.21662     0.48432    -1.75732
  Hartree     5.41331     4.40548     5.68199     0.02225     0.93351    -0.29312
  E(xc)    -439.77978  -439.67181  -439.77101    -0.01680    -0.02082     0.01737
  Local      19.90883    23.12582    21.17497    -0.24450    -2.86214     0.84235
  n-local   378.14648   378.14648   378.14648     0.00000     0.00000     0.00000
  augment    17.18803    17.18803    17.18803     0.00000     0.00000     0.00000
  Kinetic   622.20367   619.87478   624.10225     0.59273    -0.00927    -0.61971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79142     9.72585    10.86401     0.13707    -1.47440    -1.81042
  in kB       2.76050     3.05391     3.41129     0.04304    -0.46296    -0.56847
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.93 kB
  Total+kin.     4.516       4.746       5.541       0.086      -0.387      -0.532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10820154 eV

  energy  without entropy=     -460.85441975  energy(sigma->0) =     -460.98131065
 
 d Force =-0.2142010E-01[-0.379E-01,-0.499E-02]  d Energy =-0.2141515E-01-0.495E-05
 d Force =-0.5554026E-02[-0.417E-01, 0.306E-01]  d Ewald  =-0.5565196E-02 0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.108202  see above
  kinetic energy EKIN   =         8.887083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.12 K)
  nose potential ES     =        -9.126535
  nose kinetic   EPS    =         0.004749
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342905 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5965
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        802.58        798.40

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.8172: real time    6.2249


--------------------------------------- Iteration   2469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1223
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.4799: real time    1.4802
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6570: real time    1.6990

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1912060E-01  (-0.7125028E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0662164 magnetization 

  free energy =  -0.461089080948E+03  energy without entropy=  -0.460835028053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0598: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3664646E-05  (-0.3650689E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0662112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7221
  0.7221

  free energy =  -0.461089084613E+03  energy without entropy=  -0.460835034255E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1152
    SETDIJ:  cpu time    0.0267: real time    0.0271
     EDDAV:  cpu time    0.8285: real time    0.8288
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9499: real time    0.9728

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.5282800E-08  (-0.7107195E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0662112 magnetization 

  free energy =  -0.461089084618E+03  energy without entropy=  -0.460835033442E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.35254  -625.32869  -627.87590    -0.32671     0.35675    -1.60399
  Hartree     5.40088     4.49348     5.58279    -0.00658     0.89756    -0.22669
  E(xc)    -439.78386  -439.67829  -439.77776    -0.01743    -0.02008     0.01725
  Local      19.93486    22.87362    21.41485    -0.17967    -2.73738     0.68343
  n-local   378.16764   378.16764   378.16764     0.00000     0.00000     0.00000
  augment    17.18893    17.18893    17.18893     0.00000     0.00000     0.00000
  Kinetic   622.14764   619.97976   624.10403     0.61691    -0.00708    -0.61680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79206     9.78497    10.89309     0.08652    -1.51023    -1.74680
  in kB       2.76070     3.07247     3.42043     0.02717    -0.47421    -0.54849
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.95 kB
  Total+kin.     4.530       4.767       5.547       0.074      -0.400      -0.510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08908462 eV

  energy  without entropy=     -460.83503344  energy(sigma->0) =     -460.96205903
 
 d Force =-0.1912193E-01[-0.356E-01,-0.268E-02]  d Energy =-0.1911692E-01-0.501E-05
 d Force = 0.8802777E-03[-0.352E-01, 0.370E-01]  d Ewald  = 0.8686128E-03 0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.089085  see above
  kinetic energy EKIN   =         8.920400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.15 K)
  nose potential ES     =        -9.183616
  nose kinetic   EPS    =         0.009176
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343124 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.6054
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6405.27 KBytes
  max/ min on nodes  :        803.01        798.24

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8285: real time    6.2723


--------------------------------------- Iteration   2470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1240
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.2310: real time    1.2316
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.4068: real time    1.4526

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.1669112E-01  (-0.7336958E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0663107 magnetization 

  free energy =  -0.461072393488E+03  energy without entropy=  -0.460818051766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1089
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0590: real time    1.0594
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2741090E-05  (-0.2724172E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0663060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.461072396229E+03  energy without entropy=  -0.460818056345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1112
    SETDIJ:  cpu time    0.0463: real time    0.0467
     EDDAV:  cpu time    0.8307: real time    0.8310
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9689: real time    0.9916

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1480475E-07  (-0.6434956E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0663060 magnetization 

  free energy =  -0.461072396215E+03  energy without entropy=  -0.460818055338E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2277: real time    0.2280
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.33794  -625.22938  -627.99732    -0.43767     0.22514    -1.45165
  Hartree     5.38676     4.58237     5.48042    -0.03717     0.85830    -0.15769
  E(xc)    -439.78667  -439.68439  -439.78205    -0.01812    -0.01919     0.01695
  Local      19.97031    22.62113    21.66014    -0.11085    -2.60044     0.51546
  n-local   378.18283   378.18283   378.18283     0.00000     0.00000     0.00000
  augment    17.18968    17.18968    17.18968     0.00000     0.00000     0.00000
  Kinetic   622.08658   620.09365   624.09043     0.64115    -0.00565    -0.61105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78006     9.84440    10.91265     0.03733    -1.54184    -1.68798
  in kB       2.75693     3.09114     3.42657     0.01172    -0.48414    -0.53002
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.96 kB
  Total+kin.     4.545       4.793       5.555       0.062      -0.412      -0.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07239621 eV

  energy  without entropy=     -460.81805534  energy(sigma->0) =     -460.94522578
 
 d Force =-0.1665272E-01[-0.330E-01,-0.278E-03]  d Energy =-0.1668840E-01 0.357E-04
 d Force = 0.7522131E-02[-0.286E-01, 0.437E-01]  d Ewald  = 0.7510002E-02 0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.072396  see above
  kinetic energy EKIN   =         8.973145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.79 K)
  nose potential ES     =        -9.258846
  nose kinetic   EPS    =         0.014674
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343424 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5708
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        802.23        797.93

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.5986: real time    5.9884


--------------------------------------- Iteration   2471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1300
    SETDIJ:  cpu time    0.0277: real time    0.0280
     EDDAV:  cpu time    1.4389: real time    1.4394
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6167: real time    1.6666

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1400953E-01  (-0.7389734E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0663855 magnetization 

  free energy =  -0.461058386703E+03  energy without entropy=  -0.460803745942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0589: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2636

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3434485E-05  (-0.3445011E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0663696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133

  free energy =  -0.461058390138E+03  energy without entropy=  -0.460803749709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8109: real time    0.8110
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9349: real time    0.9505

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.1184981E-07  (-0.6775271E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0663696 magnetization 

  free energy =  -0.461058390150E+03  energy without entropy=  -0.460803749994E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2990
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.33373  -625.13367  -628.11146    -0.54915     0.09099    -1.30135
  Hartree     5.37061     4.67152     5.37708    -0.06935     0.81591    -0.08661
  E(xc)    -439.78795  -439.69041  -439.78360    -0.01886    -0.01820     0.01649
  Local      20.01507    22.36979    21.90827    -0.03829    -2.45211     0.33989
  n-local   378.18907   378.18907   378.18907     0.00000     0.00000     0.00000
  augment    17.19019    17.19019    17.19019     0.00000     0.00000     0.00000
  Kinetic   622.02103   620.21511   624.06159     0.66509    -0.00511    -0.60289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75281     9.90011    10.91966    -0.01056    -1.56851    -1.63447
  in kB       2.74838     3.10863     3.42877    -0.00332    -0.49251    -0.51322
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.98 kB
  Total+kin.     4.559       4.822       5.563       0.051      -0.423      -0.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05839015 eV

  energy  without entropy=     -460.80374999  energy(sigma->0) =     -460.93107007
 
 d Force =-0.1400066E-01[-0.304E-01, 0.239E-02]  d Energy =-0.1400606E-01 0.541E-05
 d Force = 0.1422431E-01[-0.221E-01, 0.505E-01]  d Ewald  = 0.1421171E-01 0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2286


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.058390  see above
  kinetic energy EKIN   =         9.044632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.01 K)
  nose potential ES     =        -9.350923
  nose kinetic   EPS    =         0.020811
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343870 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5764
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.50        798.09

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.7771: real time    6.1952


--------------------------------------- Iteration   2472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1250
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5734: real time    1.5739
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7487: real time    1.7946

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1130916E-01  (-0.7815464E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0664199 magnetization 

  free energy =  -0.461047080980E+03  energy without entropy=  -0.460792143232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1084
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2635

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7458216E-05  (-0.7442499E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0664033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.461047088438E+03  energy without entropy=  -0.460792148595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1107
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9083: real time    0.9086
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0315: real time    1.0497

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5582979E-07  (-0.1317442E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0664033 magnetization 

  free energy =  -0.461047088494E+03  energy without entropy=  -0.460792149847E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0595
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.33964  -625.04164  -628.21837    -0.66077    -0.04411    -1.15416
  Hartree     5.35322     4.76081     5.27115    -0.10284     0.77063    -0.01411
  E(xc)    -439.78735  -439.69662  -439.78242    -0.01960    -0.01715     0.01588
  Local      20.06768    22.12041    22.16073     0.03748    -2.29336     0.15851
  n-local   378.18799   378.18799   378.18799     0.00000     0.00000     0.00000
  augment    17.19047    17.19047    17.19047     0.00000     0.00000     0.00000
  Kinetic   621.95193   620.34321   624.01749     0.68858    -0.00578    -0.59267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71280     9.95313    10.91554    -0.05714    -1.58977    -1.58654
  in kB       2.73581     3.12528     3.42747    -0.01794    -0.49919    -0.49817
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      5.00 kB
  Total+kin.     4.573       4.853       5.572       0.041      -0.433      -0.452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04708849 eV

  energy  without entropy=     -460.79214985  energy(sigma->0) =     -460.91961917
 
 d Force =-0.1129350E-01[-0.277E-01, 0.514E-02]  d Energy =-0.1130166E-01 0.816E-05
 d Force = 0.2081598E-01[-0.157E-01, 0.573E-01]  d Ewald  = 0.2080306E-01 0.129E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2264


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047088  see above
  kinetic energy EKIN   =         9.133684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.78 K)
  nose potential ES     =        -9.458082
  nose kinetic   EPS    =         0.027066
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344421 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6346
    FEWALD:  cpu time    0.0234: real time    0.0241

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.38        797.85

    ORTHCH:  cpu time    0.1016: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0041: real time    6.4794


--------------------------------------- Iteration   2473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1216
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5455: real time    1.5460
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7215: real time    1.7643

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.8572165E-02  (-0.7412451E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0664206 magnetization 

  free energy =  -0.461038516273E+03  energy without entropy=  -0.460783291781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0702: real time    1.0705
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5597215E-05  (-0.5605113E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0664030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  0.7727

  free energy =  -0.461038521870E+03  energy without entropy=  -0.460783297439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1057
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    0.9305: real time    0.9309
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0518: real time    1.0667

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4703224E-07  (-0.9143011E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0664030 magnetization 

  free energy =  -0.461038521917E+03  energy without entropy=  -0.460783297639E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0605
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.35527  -624.95333  -628.31817    -0.77216    -0.17858    -1.01116
  Hartree     5.33426     4.84963     5.16502    -0.13751     0.72282     0.05925
  E(xc)    -439.78473  -439.70310  -439.77891    -0.02028    -0.01602     0.01520
  Local      20.12775    21.87431    22.41474     0.11618    -2.12546    -0.02697
  n-local   378.18884   378.18884   378.18884     0.00000     0.00000     0.00000
  augment    17.19047    17.19047    17.19047     0.00000     0.00000     0.00000
  Kinetic   621.88020   620.47661   623.95856     0.71119    -0.00774    -0.58086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67002    10.01193    10.90907    -0.10258    -1.60499    -1.54453
  in kB       2.72238     3.14374     3.42544    -0.03221    -0.50397    -0.48498
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.02 kB
  Total+kin.     4.589       4.889       5.583       0.031      -0.442      -0.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03852192 eV

  energy  without entropy=     -460.78329764  energy(sigma->0) =     -460.91090978
 
 d Force =-0.8561720E-02[-0.250E-01, 0.791E-02]  d Energy =-0.8566577E-02 0.486E-05
 d Force = 0.2712867E-01[-0.964E-02, 0.639E-01]  d Ewald  = 0.2711575E-01 0.129E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.038522  see above
  kinetic energy EKIN   =         9.238705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.04 K)
  nose potential ES     =        -9.578127
  nose kinetic   EPS    =         0.032875
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345069 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3760: real time    0.6170
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        801.88        798.44

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0102: real time    6.4423


--------------------------------------- Iteration   2474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1265
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5033: real time    1.5036
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6795: real time    1.7263

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.5935438E-02  (-0.7565422E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0663922 magnetization 

  free energy =  -0.461032586432E+03  energy without entropy=  -0.460777099407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1085
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0560: real time    1.0567
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2371: real time    1.2579

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5763651E-05  (-0.5743111E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0663753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  0.6265

  free energy =  -0.461032592196E+03  energy without entropy=  -0.460777103971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1147
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8749: real time    0.8752
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9997: real time    1.0193

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3602099E-07  (-0.1134006E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0663753 magnetization 

  free energy =  -0.461032592232E+03  energy without entropy=  -0.460777104810E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2281: real time    0.2288
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.38007  -624.86874  -628.41095    -0.88295    -0.31081    -0.87339
  Hartree     5.31457     4.93821     5.05678    -0.17308     0.67261     0.13281
  E(xc)    -439.78024  -439.70968  -439.77369    -0.02086    -0.01475     0.01448
  Local      20.19368    21.63175    22.67204     0.19732    -1.94948    -0.21469
  n-local   378.18601   378.18601   378.18601     0.00000     0.00000     0.00000
  augment    17.19024    17.19024    17.19024     0.00000     0.00000     0.00000
  Kinetic   621.80669   620.61456   623.88520     0.73273    -0.01121    -0.56769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61938    10.07086    10.89414    -0.14685    -1.61364    -1.50849
  in kB       2.70648     3.16224     3.42076    -0.04611    -0.50668    -0.47366
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.04 kB
  Total+kin.     4.606       4.928       5.595       0.022      -0.449      -0.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03259223 eV

  energy  without entropy=     -460.77710481  energy(sigma->0) =     -460.90484852
 
 d Force =-0.5912500E-02[-0.226E-01, 0.107E-01]  d Energy =-0.5929685E-02 0.172E-04
 d Force = 0.3300560E-01[-0.411E-02, 0.701E-01]  d Ewald  = 0.3299265E-01 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.032592  see above
  kinetic energy EKIN   =         9.357591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.74 K)
  nose potential ES     =        -9.708463
  nose kinetic   EPS    =         0.037679
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345786 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5557
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        802.54        799.06

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.9153: real time    6.2864


--------------------------------------- Iteration   2475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1276
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5405: real time    1.5408
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7156: real time    1.7644

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3447761E-02  (-0.8220556E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0663420 magnetization 

  free energy =  -0.461029144435E+03  energy without entropy=  -0.460773425392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1098
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5904111E-05  (-0.5909774E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0663227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.7178

  free energy =  -0.461029150339E+03  energy without entropy=  -0.460773434295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1107
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8615: real time    0.8619
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9834: real time    1.0018

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.5401944E-07  (-0.9755740E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0663227 magnetization 

  free energy =  -0.461029150393E+03  energy without entropy=  -0.460773432685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.41338  -624.78783  -628.49684    -0.99275    -0.43922    -0.74192
  Hartree     5.29375     5.02584     4.94914    -0.20926     0.62028     0.20585
  E(xc)    -439.77447  -439.71593  -439.76747    -0.02131    -0.01328     0.01377
  Local      20.26521    21.39391    22.92937     0.28037    -1.76679    -0.40254
  n-local   378.18328   378.18328   378.18328     0.00000     0.00000     0.00000
  augment    17.18981    17.18981    17.18981     0.00000     0.00000     0.00000
  Kinetic   621.73188   620.75627   623.79837     0.75276    -0.01614    -0.55367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56459    10.13386    10.87415    -0.19019    -1.61515    -1.47852
  in kB       2.68928     3.18203     3.41448    -0.05972    -0.50715    -0.46425
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.07 kB
  Total+kin.     4.625       4.971       5.608       0.013      -0.455      -0.407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02915039 eV

  energy  without entropy=     -460.77343268  energy(sigma->0) =     -460.90129154
 
 d Force =-0.3430267E-02[-0.202E-01, 0.133E-01]  d Energy =-0.3441839E-02 0.116E-04
 d Force = 0.3829330E-01[ 0.791E-03, 0.758E-01]  d Ewald  = 0.3828081E-01 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.029150  see above
  kinetic energy EKIN   =         9.487747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.78 K)
  nose potential ES     =        -9.846159
  nose kinetic   EPS    =         0.040990
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346572 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5509
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        801.84        798.91

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9328: real time    6.3037


--------------------------------------- Iteration   2476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1216
    SETDIJ:  cpu time    0.0269: real time    0.0273
     EDDAV:  cpu time    1.5534: real time    1.5538
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7299: real time    1.7720

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1139282E-02  (-0.9515921E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0662693 magnetization 

  free energy =  -0.461028011057E+03  energy without entropy=  -0.460772105188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1125
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0746: real time    1.0748
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5606992E-05  (-0.5594024E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0662476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6489
  0.6489

  free energy =  -0.461028016664E+03  energy without entropy=  -0.460772109212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1078
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8293: real time    0.8295
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9494: real time    0.9654

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2332399E-07  (-0.1003952E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0662476 magnetization 

  free energy =  -0.461028016687E+03  energy without entropy=  -0.460772110476E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.45442  -624.71050  -628.57598    -1.10116    -0.56222    -0.61778
  Hartree     5.27301     5.11261     4.84046    -0.24577     0.56617     0.27766
  E(xc)    -439.76818  -439.72129  -439.76083    -0.02166    -0.01161     0.01311
  Local      20.34028    21.16100    23.18800     0.36486    -1.57889    -0.58844
  n-local   378.16967   378.16967   378.16967     0.00000     0.00000     0.00000
  augment    17.18918    17.18918    17.18918     0.00000     0.00000     0.00000
  Kinetic   621.65668   620.90098   623.69865     0.77106    -0.02263    -0.53901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49471    10.19014    10.83765    -0.23267    -1.60918    -1.45446
  in kB       2.66734     3.19970     3.40302    -0.07306    -0.50528    -0.45670
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.09 kB
  Total+kin.     4.641       5.014       5.619       0.004      -0.458      -0.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02801669 eV

  energy  without entropy=     -460.77211048  energy(sigma->0) =     -460.90006358
 
 d Force =-0.1143483E-02[-0.181E-01, 0.158E-01]  d Energy =-0.1133706E-02-0.978E-05
 d Force = 0.4285695E-01[ 0.492E-02, 0.808E-01]  d Ewald  = 0.4284461E-01 0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.028017  see above
  kinetic energy EKIN   =         9.626151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.08 K)
  nose potential ES     =        -9.988000
  nose kinetic   EPS    =         0.042440
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347426 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5678
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        801.84        798.59

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9269: real time    6.2998


--------------------------------------- Iteration   2477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5381: real time    1.5384
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7137: real time    1.7558

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.8985324E-03  (-0.1055112E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0661761 magnetization 

  free energy =  -0.461028915196E+03  energy without entropy=  -0.460772868097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7220841E-05  (-0.7200075E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0661529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.461028922417E+03  energy without entropy=  -0.460772878564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1129
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.9509: real time    0.9511
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0732: real time    1.0935

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6096616E-07  (-0.1284755E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0661529 magnetization 

  free energy =  -0.461028922478E+03  energy without entropy=  -0.460772876632E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.50228  -624.63664  -628.64854    -1.20776    -0.67831    -0.50196
  Hartree     5.25191     5.19797     4.73312    -0.28240     0.51065     0.34750
  E(xc)    -439.76209  -439.72527  -439.75408    -0.02191    -0.00981     0.01255
  Local      20.41856    20.93404    23.44477     0.45036    -1.38740    -0.77014
  n-local   378.15591   378.15591   378.15591     0.00000     0.00000     0.00000
  augment    17.18840    17.18840    17.18840     0.00000     0.00000     0.00000
  Kinetic   621.58158   621.04776   623.58758     0.78713    -0.03058    -0.52401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.42050    10.25067    10.79566    -0.27458    -1.59546    -1.43605
  in kB       2.64403     3.21870     3.38983    -0.08622    -0.50097    -0.45092
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      5.12 kB
  Total+kin.     4.657       5.059       5.628      -0.004      -0.460      -0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02892248 eV

  energy  without entropy=     -460.77287663  energy(sigma->0) =     -460.90089956
 
 d Force = 0.9087117E-03[-0.161E-01, 0.180E-01]  d Energy = 0.9057909E-03 0.292E-05
 d Force = 0.4657788E-01[ 0.818E-02, 0.850E-01]  d Ewald  = 0.4656575E-01 0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.028922  see above
  kinetic energy EKIN   =         9.769372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.53 K)
  nose potential ES     =       -10.130573
  nose kinetic   EPS    =         0.041832
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348292 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5843
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.23        798.67

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    6.0347: real time    6.4366


--------------------------------------- Iteration   2478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.5612: real time    1.5615
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7363: real time    1.7778

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2703525E-02  (-0.1004084E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0660599 magnetization 

  free energy =  -0.461031625942E+03  energy without entropy=  -0.460775497316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0734: real time    1.0742
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8416766E-05  (-0.8409827E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0660367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859

  free energy =  -0.461031634359E+03  energy without entropy=  -0.460775501012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9091: real time    0.9093
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0232: real time    1.0486

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7918561E-07  (-0.1401261E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0660367 magnetization 

  free energy =  -0.461031634438E+03  energy without entropy=  -0.460775503917E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.55597  -624.56613  -628.71471    -1.31209    -0.78609    -0.39541
  Hartree     5.23152     5.28186     4.62588    -0.31892     0.45402     0.41456
  E(xc)    -439.75654  -439.72762  -439.74718    -0.02208    -0.00796     0.01208
  Local      20.49810    20.71340    23.70032     0.53639    -1.19383    -0.94531
  n-local   378.14347   378.14347   378.14347     0.00000     0.00000     0.00000
  augment    17.18745    17.18745    17.18745     0.00000     0.00000     0.00000
  Kinetic   621.50732   621.19563   623.46612     0.80071    -0.04010    -0.50884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34385    10.31656    10.74987    -0.31600    -1.57396    -1.42292
  in kB       2.61996     3.23940     3.37545    -0.09922    -0.49422    -0.44680
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      5.14 kB
  Total+kin.     4.674       5.107       5.637      -0.012      -0.460      -0.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03163444 eV

  energy  without entropy=     -460.77550392  energy(sigma->0) =     -460.90356918
 
 d Force = 0.2692950E-02[-0.146E-01, 0.200E-01]  d Energy = 0.2711960E-02-0.190E-04
 d Force = 0.4936478E-01[ 0.105E-01, 0.882E-01]  d Ewald  = 0.4935308E-01 0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.031634  see above
  kinetic energy EKIN   =         9.913628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.01 K)
  nose potential ES     =       -10.270343
  nose kinetic   EPS    =         0.039167
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349181 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5800
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        801.91        798.75

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0005: real time    6.4256


--------------------------------------- Iteration   2479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5864: real time    1.5869
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7629: real time    1.8015

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4120858E-02  (-0.9865143E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0659267 magnetization 

  free energy =  -0.461035755217E+03  energy without entropy=  -0.460779596398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0734: real time    1.0736
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2853

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8593081E-05  (-0.8573149E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0659097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.6054

  free energy =  -0.461035763810E+03  energy without entropy=  -0.460779607214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1106
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9171: real time    0.9174
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0399: real time    1.0557

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8148936E-07  (-0.1497444E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0659097 magnetization 

  free energy =  -0.461035763891E+03  energy without entropy=  -0.460779604784E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.61444  -624.49886  -628.77466    -1.41369    -0.88423    -0.29904
  Hartree     5.21126     5.36392     4.52116    -0.35501     0.39668     0.47803
  E(xc)    -439.75122  -439.72838  -439.73983    -0.02218    -0.00612     0.01169
  Local      20.57862    20.49989    23.95122     0.62239    -0.99988    -1.11157
  n-local   378.12802   378.12802   378.12802     0.00000     0.00000     0.00000
  augment    17.18643    17.18643    17.18643     0.00000     0.00000     0.00000
  Kinetic   621.43428   621.34399   623.33620     0.81139    -0.05108    -0.49371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26148    10.38352    10.69704    -0.35710    -1.54463    -1.41459
  in kB       2.59410     3.26042     3.35887    -0.11213    -0.48501    -0.44418
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.16 kB
  Total+kin.     4.689       5.155       5.643      -0.020      -0.458      -0.373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03576389 eV

  energy  without entropy=     -460.77960478  energy(sigma->0) =     -460.90768434
 
 d Force = 0.4126164E-02[-0.133E-01, 0.216E-01]  d Energy = 0.4129453E-02-0.329E-05
 d Force = 0.5115482E-01[ 0.118E-01, 0.905E-01]  d Ewald  = 0.5114409E-01 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.035764  see above
  kinetic energy EKIN   =        10.054816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.40 K)
  nose potential ES     =       -10.403751
  nose kinetic   EPS    =         0.034664
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350034 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5957
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        801.72        798.98

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0524: real time    6.4651


--------------------------------------- Iteration   2480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5849: real time    1.5855
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7611: real time    1.8026

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.5232589E-02  (-0.1135007E-03)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0657970 magnetization 

  free energy =  -0.461040996399E+03  energy without entropy=  -0.460784869329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0487: real time    1.0491
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2361: real time    1.2600

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8392363E-05  (-0.8382492E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0657760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  0.7071

  free energy =  -0.461041004792E+03  energy without entropy=  -0.460784872645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1067
    SETDIJ:  cpu time    0.0266: real time    0.0272
     EDDAV:  cpu time    0.9969: real time    0.9973
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1198: real time    1.1348

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7473454E-07  (-0.1462794E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0657760 magnetization 

  free energy =  -0.461041004866E+03  energy without entropy=  -0.460784876242E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.67657  -624.43468  -628.82863    -1.51207    -0.97156    -0.21365
  Hartree     5.19237     5.44403     4.41762    -0.39037     0.33887     0.53711
  E(xc)    -439.74535  -439.72788  -439.73168    -0.02220    -0.00430     0.01134
  Local      20.65788    20.29398    24.19808     0.70777    -0.80708    -1.26657
  n-local   378.10983   378.10983   378.10983     0.00000     0.00000     0.00000
  augment    17.18537    17.18537    17.18537     0.00000     0.00000     0.00000
  Kinetic   621.36340   621.49180   623.19906     0.81899    -0.06349    -0.47877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17545    10.45096    10.63816    -0.39788    -1.50757    -1.41054
  in kB       2.56709     3.28160     3.34038    -0.12493    -0.47338    -0.44291
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.18 kB
  Total+kin.     4.701       5.202       5.647      -0.028      -0.453      -0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04100487 eV

  energy  without entropy=     -460.78487624  energy(sigma->0) =     -460.91294055
 
 d Force = 0.5273753E-02[-0.123E-01, 0.229E-01]  d Energy = 0.5240975E-02 0.328E-04
 d Force = 0.5192190E-01[ 0.121E-01, 0.918E-01]  d Ewald  = 0.5191218E-01 0.972E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.041005  see above
  kinetic energy EKIN   =        10.188770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.56 K)
  nose potential ES     =       -10.527314
  nose kinetic   EPS    =         0.028743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350806 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5932
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        802.54        799.22

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.1042: real time    6.5089


--------------------------------------- Iteration   2481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5697: real time    1.5700
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7456: real time    1.7876

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6110576E-02  (-0.9948811E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0656483 magnetization 

  free energy =  -0.461047115368E+03  energy without entropy=  -0.460791073092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0833: real time    1.0836
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2969

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8642953E-05  (-0.8634225E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0656260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.461047124011E+03  energy without entropy=  -0.460791085147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    0.9733: real time    0.9742
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0977: real time    1.1162

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8268989E-07  (-0.1441648E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0656260 magnetization 

  free energy =  -0.461047124093E+03  energy without entropy=  -0.460791081995E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.74123  -624.37348  -628.87684    -1.60670    -1.04708    -0.13998
  Hartree     5.17442     5.52184     4.31753    -0.42473     0.28101     0.59110
  E(xc)    -439.73798  -439.72652  -439.72254    -0.02211    -0.00250     0.01099
  Local      20.73534    20.09642    24.43765     0.79201    -0.61713    -1.40814
  n-local   378.09085   378.09085   378.09085     0.00000     0.00000     0.00000
  augment    17.18420    17.18420    17.18420     0.00000     0.00000     0.00000
  Kinetic   621.29512   621.63820   623.05649     0.82322    -0.07727    -0.46415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08922    10.52002    10.57584    -0.43831    -1.46297    -1.41017
  in kB       2.54001     3.30328     3.32081    -0.13763    -0.45937    -0.44279
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.20 kB
  Total+kin.     4.712       5.248       5.646      -0.036      -0.447      -0.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04712409 eV

  energy  without entropy=     -460.79108200  energy(sigma->0) =     -460.91910304
 
 d Force = 0.6116156E-02[-0.117E-01, 0.239E-01]  d Energy = 0.6119227E-02-0.307E-05
 d Force = 0.5167213E-01[ 0.114E-01, 0.919E-01]  d Ewald  = 0.5166333E-01 0.879E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047124  see above
  kinetic energy EKIN   =        10.311312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.37 K)
  nose potential ES     =       -10.637728
  nose kinetic   EPS    =         0.021994
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351546 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5839
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        802.27        799.02

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0951: real time    6.5214


--------------------------------------- Iteration   2482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1260
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5659: real time    1.5662
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7415: real time    1.7886

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6562865E-02  (-0.9653115E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0654902 magnetization 

  free energy =  -0.461053686876E+03  energy without entropy=  -0.460797790071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1233
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0729: real time    1.0733
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2706: real time    1.2921

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7335163E-05  (-0.7303613E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0654710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.461053694211E+03  energy without entropy=  -0.460797792325E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9457: real time    0.9461
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0789: real time    1.0941

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4985350E-07  (-0.1305988E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0654710 magnetization 

  free energy =  -0.461053694261E+03  energy without entropy=  -0.460797796340E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.80731  -624.31515  -628.91953    -1.69706    -1.10996    -0.07863
  Hartree     5.15847     5.59724     4.21974    -0.45788     0.22346     0.63926
  E(xc)    -439.72847  -439.72462  -439.71258    -0.02189    -0.00070     0.01064
  Local      20.80910    19.90762    24.67040     0.87466    -0.43154    -1.53409
  n-local   378.06670   378.06670   378.06670     0.00000     0.00000     0.00000
  augment    17.18299    17.18299    17.18299     0.00000     0.00000     0.00000
  Kinetic   621.23040   621.78204   622.90990     0.82385    -0.09248    -0.44990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.00040    10.58534    10.50613    -0.47832    -1.41122    -1.41272
  in kB       2.51212     3.32379     3.29892    -0.15019    -0.44312    -0.44359
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.22 kB
  Total+kin.     4.719       5.290       5.641      -0.044      -0.438      -0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05369426 eV

  energy  without entropy=     -460.79779634  energy(sigma->0) =     -460.92574530
 
 d Force = 0.6571411E-02[-0.114E-01, 0.245E-01]  d Energy = 0.6570167E-02 0.124E-05
 d Force = 0.5044541E-01[ 0.978E-02, 0.911E-01]  d Ewald  = 0.5043748E-01 0.793E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2231


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.053694  see above
  kinetic energy EKIN   =        10.418357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.69 K)
  nose potential ES     =       -10.731971
  nose kinetic   EPS    =         0.015120
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352189 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3776: real time    0.6077
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        802.42        798.95

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.0815: real time    6.5262


--------------------------------------- Iteration   2483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1214
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5197: real time    1.5208
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6953: real time    1.7377

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6688904E-02  (-0.9806662E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0653307 magnetization 

  free energy =  -0.461060383115E+03  energy without entropy=  -0.460804676609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2825

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6162156E-05  (-0.6144361E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0653140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264

  free energy =  -0.461060389277E+03  energy without entropy=  -0.460804688511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1129
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9071: real time    0.9075
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0245: real time    1.0499

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4520962E-07  (-0.1160012E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0653140 magnetization 

  free energy =  -0.461060389323E+03  energy without entropy=  -0.460804684208E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2995
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.87373  -624.25965  -628.95696    -1.78261    -1.15960    -0.03009
  Hartree     5.14394     5.66974     4.12624    -0.48965     0.16658     0.68098
  E(xc)    -439.71681  -439.72230  -439.70226    -0.02155     0.00110     0.01031
  Local      20.87909    19.72835    24.89343     0.95534    -0.25175    -1.64250
  n-local   378.04449   378.04449   378.04449     0.00000     0.00000     0.00000
  augment    17.18177    17.18177    17.18177     0.00000     0.00000     0.00000
  Kinetic   621.16946   621.92283   622.76116     0.82073    -0.10906    -0.43606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91673    10.65375    10.43639    -0.51773    -1.35274    -1.41736
  in kB       2.48585     3.34527     3.27702    -0.16257    -0.42476    -0.44505
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.23 kB
  Total+kin.     4.724       5.329       5.631      -0.052      -0.427      -0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06038932 eV

  energy  without entropy=     -460.80468421  energy(sigma->0) =     -460.93253677
 
 d Force = 0.6679822E-02[-0.114E-01, 0.248E-01]  d Energy = 0.6695062E-02-0.152E-04
 d Force = 0.4833906E-01[ 0.734E-02, 0.893E-01]  d Ewald  = 0.4833272E-01 0.634E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.060389  see above
  kinetic energy EKIN   =        10.506196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.42 K)
  nose potential ES     =       -10.807403
  nose kinetic   EPS    =         0.008861
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352735 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6047
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        802.62        798.44

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9670: real time    6.3992


--------------------------------------- Iteration   2484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1204
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5601: real time    1.5606
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7365: real time    1.7775

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.6423665E-02  (-0.1020722E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0651764 magnetization 

  free energy =  -0.461066812942E+03  energy without entropy=  -0.460811348313E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0936: real time    1.0938
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2831: real time    1.3080

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.7173171E-05  (-0.7141130E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0651644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  0.6565

  free energy =  -0.461066820115E+03  energy without entropy=  -0.460811348982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1101
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9976: real time    0.9979
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1207: real time    1.1371

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5507809E-07  (-0.1518000E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0651644 magnetization 

  free energy =  -0.461066820171E+03  energy without entropy=  -0.460811354112E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.93945  -624.20694  -628.98941    -1.86280    -1.19562     0.00529
  Hartree     5.13161     5.73936     4.03651    -0.51970     0.11061     0.71567
  E(xc)    -439.70377  -439.71945  -439.69215    -0.02111     0.00289     0.01004
  Local      20.94397    19.55870    25.10660     1.03354    -0.07894    -1.73161
  n-local   378.01873   378.01873   378.01873     0.00000     0.00000     0.00000
  augment    17.18061    17.18061    17.18061     0.00000     0.00000     0.00000
  Kinetic   621.11294   622.05983   622.61166     0.81363    -0.12708    -0.42263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.83314    10.71934    10.36106    -0.55644    -1.28815    -1.42323
  in kB       2.45960     3.36587     3.25337    -0.17472    -0.40448    -0.44689
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.23 kB
  Total+kin.     4.725       5.364       5.615      -0.060      -0.414      -0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06682017 eV

  energy  without entropy=     -460.81135411  energy(sigma->0) =     -460.93908714
 
 d Force = 0.6438745E-02[-0.118E-01, 0.247E-01]  d Energy = 0.6430848E-02 0.790E-05
 d Force = 0.4548232E-01[ 0.423E-02, 0.867E-01]  d Ewald  = 0.4547661E-01 0.571E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.066820  see above
  kinetic energy EKIN   =        10.571638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.46 K)
  nose potential ES     =       -10.861857
  nose kinetic   EPS    =         0.003914
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353125 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5641
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6404.84 KBytes
  max/ min on nodes  :        802.11        798.20

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1243: real time    6.5148


--------------------------------------- Iteration   2485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5819: real time    1.5824
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7577: real time    1.7997

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5913301E-02  (-0.1102459E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650335 magnetization 

  free energy =  -0.461072733417E+03  energy without entropy=  -0.460817541596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0600: real time    1.0605
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2429: real time    1.2678

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1060760E-04  (-0.1059267E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941

  free energy =  -0.461072744024E+03  energy without entropy=  -0.460817558126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1099
    SETDIJ:  cpu time    0.0265: real time    0.0276
     EDDAV:  cpu time    0.9517: real time    0.9548
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0711: real time    1.0955

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8984853E-07  (-0.1726291E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650191 magnetization 

  free energy =  -0.461072744114E+03  energy without entropy=  -0.460817553220E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.00356  -624.15705  -629.01721    -1.93709    -1.21787     0.02734
  Hartree     5.12094     5.80545     3.95176    -0.54798     0.05589     0.74272
  E(xc)    -439.69068  -439.71589  -439.68276    -0.02058     0.00467     0.00988
  Local      21.00398    19.39950    25.30786     1.10900     0.08563    -1.79978
  n-local   378.00014   378.00014   378.00014     0.00000     0.00000     0.00000
  augment    17.17946    17.17946    17.17946     0.00000     0.00000     0.00000
  Kinetic   621.06075   622.19241   622.46319     0.80265    -0.14637    -0.40967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.75954    10.79253    10.29094    -0.59401    -1.21806    -1.42951
  in kB       2.43649     3.38885     3.23135    -0.18652    -0.38247    -0.44886
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.24 kB
  Total+kin.     4.723       5.396       5.596      -0.069      -0.399      -0.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07274411 eV

  energy  without entropy=     -460.81755322  energy(sigma->0) =     -460.94514867
 
 d Force = 0.5907524E-02[-0.125E-01, 0.243E-01]  d Energy = 0.5923943E-02-0.164E-04
 d Force = 0.4202887E-01[ 0.614E-03, 0.834E-01]  d Ewald  = 0.4202434E-01 0.454E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.072744  see above
  kinetic energy EKIN   =        10.612226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.72 K)
  nose potential ES     =       -10.893719
  nose kinetic   EPS    =         0.000846
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353392 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5906
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        801.91        797.85

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0635: real time    6.4714


--------------------------------------- Iteration   2486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4568: real time    1.4572
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6320: real time    1.6700

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.5190509E-02  (-0.1016607E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648853 magnetization 

  free energy =  -0.461077934533E+03  energy without entropy=  -0.460823053964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2450: real time    1.2653

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4885327E-05  (-0.4861439E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.461077939418E+03  energy without entropy=  -0.460823052915E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1093
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8963: real time    0.8966
       DOS:  cpu time    0.0023: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.0174: real time    1.0379

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1774879E-07  (-0.1064701E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648751 magnetization 

  free energy =  -0.461077939436E+03  energy without entropy=  -0.460823057626E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3348
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2945: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.06525  -624.11004  -629.04069    -2.00497    -1.22643     0.03604
  Hartree     5.11252     5.86794     3.87186    -0.57420     0.00269     0.76172
  E(xc)    -439.67888  -439.71149  -439.67430    -0.01992     0.00638     0.00988
  Local      21.05831    19.25100    25.49662     1.18128     0.24111    -1.84585
  n-local   377.97441   377.97441   377.97441     0.00000     0.00000     0.00000
  augment    17.17832    17.17832    17.17832     0.00000     0.00000     0.00000
  Kinetic   621.01344   622.31943   622.31714     0.78757    -0.16702    -0.39719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68138    10.85807    10.21187    -0.63024    -1.14327    -1.43540
  in kB       2.41195     3.40943     3.20652    -0.19790    -0.35899    -0.45072
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.23 kB
  Total+kin.     4.715       5.421       5.568      -0.077      -0.382      -0.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07793944 eV

  energy  without entropy=     -460.82305763  energy(sigma->0) =     -460.95049853
 
 d Force = 0.5146813E-02[-0.133E-01, 0.236E-01]  d Energy = 0.5195322E-02-0.485E-04
 d Force = 0.3816691E-01[-0.332E-02, 0.797E-01]  d Ewald  = 0.3816388E-01 0.304E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.077939  see above
  kinetic energy EKIN   =        10.626366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.16 K)
  nose potential ES     =       -10.901990
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353534 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5520
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        802.62        797.54

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8842: real time    6.2349


--------------------------------------- Iteration   2487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1180
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5652: real time    1.5656
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7411: real time    1.7793

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4178597E-02  (-0.1069460E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0647467 magnetization 

  free energy =  -0.461082118015E+03  energy without entropy=  -0.460827565856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1096
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0492: real time    1.0496
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2533

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6595289E-05  (-0.6561143E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0647454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  0.7684

  free energy =  -0.461082124610E+03  energy without entropy=  -0.460827579686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1098: real time    0.1523
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.8984: real time    0.8987
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0370: real time    1.0815

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4600497E-07  (-0.1228533E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0647454 magnetization 

  free energy =  -0.461082124656E+03  energy without entropy=  -0.460827574478E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.12380  -624.06607  -629.06020    -2.06596    -1.22160     0.03153
  Hartree     5.10589     5.92623     3.79722    -0.59838    -0.04865     0.77245
  E(xc)    -439.66916  -439.70637  -439.66665    -0.01908     0.00796     0.01002
  Local      21.10740    19.11401    25.67182     1.25027     0.38660    -1.86903
  n-local   377.95064   377.95064   377.95064     0.00000     0.00000     0.00000
  augment    17.17730    17.17730    17.17730     0.00000     0.00000     0.00000
  Kinetic   620.97087   622.44043   622.17527     0.76849    -0.18880    -0.38527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.60765    10.92469    10.13390    -0.66466    -1.06449    -1.44030
  in kB       2.38880     3.43035     3.18204    -0.20870    -0.33425    -0.45225
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.23 kB
  Total+kin.     4.701       5.441       5.535      -0.085      -0.363      -0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08212466 eV

  energy  without entropy=     -460.82757448  energy(sigma->0) =     -460.95484957
 
 d Force = 0.4198903E-02[-0.143E-01, 0.227E-01]  d Energy = 0.4185220E-02 0.137E-04
 d Force = 0.3410225E-01[-0.735E-02, 0.756E-01]  d Ewald  = 0.3410057E-01 0.169E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.082125  see above
  kinetic energy EKIN   =        10.613405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.75 K)
  nose potential ES     =       -10.886319
  nose kinetic   EPS    =         0.001587
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353452 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5608
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        803.09        797.11

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0044: real time    6.3938


--------------------------------------- Iteration   2488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1204
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4393: real time    1.4398
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6151: real time    1.6566

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.3236181E-02  (-0.1041634E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0646217 magnetization 

  free energy =  -0.461085360791E+03  energy without entropy=  -0.460831164926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2545: real time    1.2804

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3694876E-05  (-0.3673966E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0646156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866

  free energy =  -0.461085364486E+03  energy without entropy=  -0.460831160278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8397: real time    0.8404
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9809

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2243223E-07  (-0.8145408E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0646156 magnetization 

  free energy =  -0.461085364464E+03  energy without entropy=  -0.460831166100E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.17866  -624.02536  -629.07613    -2.11962    -1.20389     0.01412
  Hartree     5.10124     5.98047     3.72827    -0.62033    -0.09795     0.77474
  E(xc)    -439.66164  -439.70096  -439.65959    -0.01805     0.00935     0.01025
  Local      21.15105    18.98871    25.83241     1.31575     0.52166    -1.86874
  n-local   377.92826   377.92826   377.92826     0.00000     0.00000     0.00000
  augment    17.17627    17.17627    17.17627     0.00000     0.00000     0.00000
  Kinetic   620.93342   622.55398   622.03850     0.74516    -0.21180    -0.37410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53846    10.98989    10.05651    -0.69709    -0.98262    -1.44374
  in kB       2.36707     3.45082     3.15774    -0.21889    -0.30854    -0.45333
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.21 kB
  Total+kin.     4.683       5.456       5.496      -0.093      -0.343      -0.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08536446 eV

  energy  without entropy=     -460.83116610  energy(sigma->0) =     -460.95826528
 
 d Force = 0.3190122E-02[-0.153E-01, 0.217E-01]  d Energy = 0.3239807E-02-0.497E-04
 d Force = 0.3006291E-01[-0.113E-01, 0.714E-01]  d Ewald  = 0.3006261E-01 0.301E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085364  see above
  kinetic energy EKIN   =        10.573735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.52 K)
  nose potential ES     =       -10.847028
  nose kinetic   EPS    =         0.005382
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353275 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6025
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        802.42        796.13

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.8089: real time    6.2233


--------------------------------------- Iteration   2489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1200
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5466: real time    1.5468
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.7258: real time    1.7665

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2094534E-02  (-0.1051089E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0644974 magnetization 

  free energy =  -0.461087459020E+03  energy without entropy=  -0.460833619154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0461: real time    1.0463
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2332: real time    1.2528

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4815725E-05  (-0.4770853E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0645021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738

  free energy =  -0.461087463836E+03  energy without entropy=  -0.460833630074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1140
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8960: real time    0.8962
       DOS:  cpu time    0.0023: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    1.0212: real time    1.0686

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4022240E-08  (-0.9957828E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0645021 magnetization 

  free energy =  -0.461087463840E+03  energy without entropy=  -0.460833624641E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3330: real time    0.3448
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2944: real time    0.2997
    FORHAR:  cpu time    0.2269: real time    0.2367
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.22938  -623.98818  -629.08885    -2.16557    -1.17401    -0.01573
  Hartree     5.09817     6.02979     3.66484    -0.64012    -0.14497     0.76838
  E(xc)    -439.65566  -439.69583  -439.65277    -0.01688     0.01054     0.01050
  Local      21.18978    18.87635    25.97811     1.37774     0.64585    -1.84460
  n-local   377.90225   377.90225   377.90225     0.00000     0.00000     0.00000
  augment    17.17537    17.17537    17.17537     0.00000     0.00000     0.00000
  Kinetic   620.90103   622.65954   621.90847     0.71781    -0.23578    -0.36376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47006    11.04778     9.97593    -0.72702    -0.89838    -1.44521
  in kB       2.34559     3.46900     3.13244    -0.22828    -0.28209    -0.45380
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.19 kB
  Total+kin.     4.659       5.463       5.451      -0.101      -0.321      -0.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08746384 eV

  energy  without entropy=     -460.83362464  energy(sigma->0) =     -460.96054424
 
 d Force = 0.2106793E-02[-0.164E-01, 0.206E-01]  d Energy = 0.2099377E-02 0.742E-05
 d Force = 0.2626124E-01[-0.148E-01, 0.673E-01]  d Ewald  = 0.2626223E-01-0.983E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.3507


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0195

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.087464  see above
  kinetic energy EKIN   =        10.508640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.50 K)
  nose potential ES     =       -10.785093
  nose kinetic   EPS    =         0.011029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352888 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6151
    FEWALD:  cpu time    0.0235: real time    0.0258

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        802.54        796.72

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.9582: real time    6.6816


--------------------------------------- Iteration   2490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.2460
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5848: real time    1.5856
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7617: real time    1.9293

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1065616E-02  (-0.1074434E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0643968 magnetization 

  free energy =  -0.461088529452E+03  energy without entropy=  -0.460835055266E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1354
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0479: real time    1.0502
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2227: real time    1.2817

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6452132E-05  (-0.6455309E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0644020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  0.7609

  free energy =  -0.461088535904E+03  energy without entropy=  -0.460835057182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9188: real time    0.9192
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0357: real time    1.0561

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4998174E-07  (-0.1053431E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0644020 magnetization 

  free energy =  -0.461088535954E+03  energy without entropy=  -0.460835061660E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.27566  -623.95491  -629.09874    -2.20352    -1.13282    -0.05741
  Hartree     5.09650     6.07448     3.60747    -0.65757    -0.18960     0.75350
  E(xc)    -439.65039  -439.69164  -439.64594    -0.01559     0.01156     0.01078
  Local      21.22388    18.77697    26.10809     1.43613     0.75904    -1.79686
  n-local   377.88841   377.88841   377.88841     0.00000     0.00000     0.00000
  augment    17.17456    17.17456    17.17456     0.00000     0.00000     0.00000
  Kinetic   620.87414   622.75596   621.78579     0.68624    -0.26064    -0.35449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41993    11.11234     9.90814    -0.75432    -0.81246    -1.44448
  in kB       2.32985     3.48927     3.11115    -0.23686    -0.25511    -0.45357
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.17 kB
  Total+kin.     4.634       5.468       5.405      -0.108      -0.298      -0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08853595 eV

  energy  without entropy=     -460.83506166  energy(sigma->0) =     -460.96179881
 
 d Force = 0.1065141E-02[-0.173E-01, 0.195E-01]  d Energy = 0.1072114E-02-0.697E-05
 d Force = 0.2291005E-01[-0.179E-01, 0.637E-01]  d Ewald  = 0.2291204E-01-0.199E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088536  see above
  kinetic energy EKIN   =        10.420345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.75 K)
  nose potential ES     =       -10.702121
  nose kinetic   EPS    =         0.017937
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352375 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3810: real time    0.5760
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        802.30        795.90

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0085: real time    6.5628


--------------------------------------- Iteration   2491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5585: real time    1.5589
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7339: real time    1.7767

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1861072E-03  (-0.1067099E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0643047 magnetization 

  free energy =  -0.461088722011E+03  energy without entropy=  -0.460835602526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0788: real time    1.0791
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2657: real time    1.2870

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6963274E-05  (-0.6928056E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0643114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.461088728974E+03  energy without entropy=  -0.460835619477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9209: real time    0.9213
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0418: real time    1.0606

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3241666E-07  (-0.1331627E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0643114 magnetization 

  free energy =  -0.461088729007E+03  energy without entropy=  -0.460835612502E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2154: real time    0.2154
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.31736  -623.92597  -629.10619    -2.23324    -1.08128    -0.11019
  Hartree     5.09590     6.11371     3.55564    -0.67276    -0.23169     0.73026
  E(xc)    -439.64508  -439.68884  -439.63896    -0.01421     0.01252     0.01111
  Local      21.25394    18.69175    26.22278     1.49099     0.86120    -1.72600
  n-local   377.87012   377.87012   377.87012     0.00000     0.00000     0.00000
  augment    17.17381    17.17381    17.17381     0.00000     0.00000     0.00000
  Kinetic   620.85276   622.84248   621.67118     0.65075    -0.28600    -0.34646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37260    11.16556     9.83689    -0.77846    -0.72525    -1.44128
  in kB       2.31499     3.50598     3.08878    -0.24444    -0.22773    -0.45256
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.14 kB
  Total+kin.     4.606       5.466       5.354      -0.115      -0.273      -0.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08872901 eV

  energy  without entropy=     -460.83561250  energy(sigma->0) =     -460.96217075
 
 d Force = 0.1692705E-03[-0.182E-01, 0.185E-01]  d Energy = 0.1930529E-03-0.238E-04
 d Force = 0.2019773E-01[-0.202E-01, 0.606E-01]  d Ewald  = 0.2020101E-01-0.328E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1936


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088729  see above
  kinetic energy EKIN   =        10.311878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.38 K)
  nose potential ES     =       -10.600288
  nose kinetic   EPS    =         0.025381
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351757 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3751: real time    0.5745
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        801.91        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0211: real time    6.3984


--------------------------------------- Iteration   2492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5104: real time    1.5108
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.6857: real time    1.7256

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.5788219E-03  (-0.1038812E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642253 magnetization 

  free energy =  -0.461088150153E+03  energy without entropy=  -0.460835385738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1501: real time    1.1503
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0603
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.3385: real time    1.3564

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.6388320E-05  (-0.6365433E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015

  free energy =  -0.461088156541E+03  energy without entropy=  -0.460835384511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1157
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0043: real time    1.0048
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1264: real time    1.1482

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4787989E-07  (-0.1392660E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642350 magnetization 

  free energy =  -0.461088156589E+03  energy without entropy=  -0.460835390976E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2243: real time    0.2246
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.35439  -623.90184  -629.11160    -2.25459    -1.02049    -0.17320
  Hartree     5.09596     6.14777     3.50988    -0.68576    -0.27116     0.69890
  E(xc)    -439.63936  -439.68759  -439.63192    -0.01272     0.01349     0.01154
  Local      21.28080    18.62058    26.32179     1.54254     0.95260    -1.63279
  n-local   377.85559   377.85559   377.85559     0.00000     0.00000     0.00000
  augment    17.17318    17.17318    17.17318     0.00000     0.00000     0.00000
  Kinetic   620.83731   622.91837   621.56466     0.61127    -0.31177    -0.33995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33759    11.21456     9.77008    -0.79926    -0.63732    -1.43549
  in kB       2.30400     3.52137     3.06780    -0.25097    -0.20012    -0.45074
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.11 kB
  Total+kin.     4.576       5.458       5.301      -0.121      -0.247      -0.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08815659 eV

  energy  without entropy=     -460.83539098  energy(sigma->0) =     -460.96177378
 
 d Force =-0.5739838E-03[-0.188E-01, 0.176E-01]  d Energy =-0.5724181E-03-0.157E-05
 d Force = 0.1830943E-01[-0.216E-01, 0.582E-01]  d Ewald  = 0.1831353E-01-0.410E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088157  see above
  kinetic energy EKIN   =        10.186822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.50 K)
  nose potential ES     =       -10.482269
  nose kinetic   EPS    =         0.032588
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351016 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.5793
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        801.60        795.27

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.1398: real time    6.5266


--------------------------------------- Iteration   2493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5975: real time    1.5981
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7732: real time    1.8130

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1072854E-02  (-0.1097539E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641575 magnetization 

  free energy =  -0.461087083687E+03  energy without entropy=  -0.460834653084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1159
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0351: real time    1.0355
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2223: real time    1.2469

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8536661E-05  (-0.8511939E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863

  free energy =  -0.461087092223E+03  energy without entropy=  -0.460834668972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    0.9093: real time    0.9096
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0248: real time    1.0542

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5235188E-07  (-0.1389541E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641686 magnetization 

  free energy =  -0.461087092276E+03  energy without entropy=  -0.460834662805E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0562: real time    0.0562
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38681  -623.88304  -629.11536    -2.26751    -0.95157    -0.24551
  Hartree     5.09640     6.17584     3.46936    -0.69655    -0.30794     0.65965
  E(xc)    -439.63331  -439.68765  -439.62513    -0.01110     0.01450     0.01210
  Local      21.30529    18.56449    26.40618     1.59072     1.03351    -1.51812
  n-local   377.84078   377.84078   377.84078     0.00000     0.00000     0.00000
  augment    17.17263    17.17263    17.17263     0.00000     0.00000     0.00000
  Kinetic   620.82753   622.98310   621.46655     0.56820    -0.33757    -0.33522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31102    11.25465     9.70353    -0.81624    -0.54906    -1.42711
  in kB       2.29566     3.53396     3.04690    -0.25630    -0.17241    -0.44811
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.08 kB
  Total+kin.     4.545       5.445       5.245      -0.127      -0.221      -0.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08709228 eV

  energy  without entropy=     -460.83466281  energy(sigma->0) =     -460.96087754
 
 d Force =-0.1074007E-02[-0.191E-01, 0.170E-01]  d Energy =-0.1064313E-02-0.969E-05
 d Force = 0.1737610E-01[-0.220E-01, 0.567E-01]  d Ewald  = 0.1738105E-01-0.495E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.087092  see above
  kinetic energy EKIN   =        10.049218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.22 K)
  nose potential ES     =       -10.351150
  nose kinetic   EPS    =         0.038821
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350203 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5645
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        802.38        794.38

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0657: real time    6.4481


--------------------------------------- Iteration   2494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1192
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5882: real time    1.5886
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7639: real time    1.8039

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1298664E-02  (-0.1070747E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640956 magnetization 

  free energy =  -0.461085793559E+03  energy without entropy=  -0.460833688072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0708: real time    1.0715
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2549: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7361707E-05  (-0.7353536E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868

  free energy =  -0.461085800921E+03  energy without entropy=  -0.460833690818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9055: real time    0.9059
       DOS:  cpu time    0.0022: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.0290: real time    1.0599

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5007178E-07  (-0.1190617E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641097 magnetization 

  free energy =  -0.461085800971E+03  energy without entropy=  -0.460833695292E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.41473  -623.87017  -629.11783    -2.27203    -0.87569    -0.32612
  Hartree     5.09670     6.19841     3.43451    -0.70517    -0.34195     0.61306
  E(xc)    -439.62726  -439.68839  -439.61897    -0.00934     0.01553     0.01273
  Local      21.32851    18.52301    26.47590     1.63567     1.10447    -1.38339
  n-local   377.82383   377.82383   377.82383     0.00000     0.00000     0.00000
  augment    17.17218    17.17218    17.17218     0.00000     0.00000     0.00000
  Kinetic   620.82372   623.03614   621.37645     0.52150    -0.36333    -0.33258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.29145    11.28353     9.63458    -0.82937    -0.46098    -1.41630
  in kB       2.28951     3.54302     3.02525    -0.26042    -0.14475    -0.44472
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.04 kB
  Total+kin.     4.513       5.427       5.187      -0.131      -0.193      -0.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08580097 eV

  energy  without entropy=     -460.83369529  energy(sigma->0) =     -460.95974813
 
 d Force =-0.1294797E-02[-0.192E-01, 0.166E-01]  d Energy =-0.1291305E-02-0.349E-05
 d Force = 0.1750875E-01[-0.213E-01, 0.563E-01]  d Ewald  = 0.1751457E-01-0.582E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085801  see above
  kinetic energy EKIN   =         9.903334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.69 K)
  nose potential ES     =       -10.210324
  nose kinetic   EPS    =         0.043460
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349331 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5738
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        803.09        795.23

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.0316: real time    6.4512


--------------------------------------- Iteration   2495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5713: real time    1.5718
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7475: real time    1.7879

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1206630E-02  (-0.1057074E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640400 magnetization 

  free energy =  -0.461084594291E+03  energy without entropy=  -0.460832788627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.1401: real time    1.1410
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3326: real time    1.3584

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.7125518E-05  (-0.7095051E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625

  free energy =  -0.461084601417E+03  energy without entropy=  -0.460832806656E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0191: real time    1.0195
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1448: real time    1.1660

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.3536525E-07  (-0.1435701E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640558 magnetization 

  free energy =  -0.461084601452E+03  energy without entropy=  -0.460832798882E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1237: real time    0.1236
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.43830  -623.86381  -629.11938    -2.26828    -0.79401    -0.41397
  Hartree     5.09663     6.21449     3.40452    -0.71175    -0.37334     0.55953
  E(xc)    -439.62156  -439.68897  -439.61376    -0.00744     0.01650     0.01339
  Local      21.35135    18.49730    26.53224     1.67753     1.16618    -1.22993
  n-local   377.81091   377.81091   377.81091     0.00000     0.00000     0.00000
  augment    17.17177    17.17177    17.17177     0.00000     0.00000     0.00000
  Kinetic   620.82565   623.07708   621.29430     0.47159    -0.38875    -0.33227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.28496    11.30728     9.56911    -0.83836    -0.37341    -1.40325
  in kB       2.28747     3.55048     3.00470    -0.26324    -0.11725    -0.44062
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      5.01 kB
  Total+kin.     4.483       5.406       5.129      -0.135      -0.165      -0.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08460145 eV

  energy  without entropy=     -460.83279888  energy(sigma->0) =     -460.95870017
 
 d Force =-0.1216126E-02[-0.189E-01, 0.165E-01]  d Energy =-0.1199519E-02-0.166E-04
 d Force = 0.1875414E-01[-0.194E-01, 0.569E-01]  d Ewald  = 0.1876034E-01-0.620E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2345


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.084601  see above
  kinetic energy EKIN   =         9.753485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.04 K)
  nose potential ES     =       -10.063390
  nose kinetic   EPS    =         0.046062
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348444 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5881
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6397.07 KBytes
  max/ min on nodes  :        803.36        793.95

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.2217: real time    6.6503


--------------------------------------- Iteration   2496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6098: real time    1.6102
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7864: real time    1.8248

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.7847802E-03  (-0.1083822E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0639859 magnetization 

  free energy =  -0.461083816637E+03  energy without entropy=  -0.460832302607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0602: real time    1.0606
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8741268E-05  (-0.8728782E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.6363

  free energy =  -0.461083825378E+03  energy without entropy=  -0.460832306516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9737: real time    0.9740
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0935: real time    1.1184

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.7832205E-07  (-0.1485458E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640039 magnetization 

  free energy =  -0.461083825456E+03  energy without entropy=  -0.460832311342E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45772  -623.86457  -629.12034    -2.25643    -0.70765    -0.50798
  Hartree     5.09563     6.22475     3.37973    -0.71641    -0.40213     0.49965
  E(xc)    -439.61639  -439.68849  -439.60953    -0.00543     0.01738     0.01406
  Local      21.37503    18.48664    26.57538     1.71651     1.21945    -1.05945
  n-local   377.79883   377.79883   377.79883     0.00000     0.00000     0.00000
  augment    17.17138    17.17138    17.17138     0.00000     0.00000     0.00000
  Kinetic   620.83356   623.10567   621.21935     0.41855    -0.41377    -0.33443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.28882    11.32271     9.50331    -0.84322    -0.28673    -1.38814
  in kB       2.28869     3.55533     2.98404    -0.26477    -0.09003    -0.43587
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.97 kB
  Total+kin.     4.455       5.383       5.071      -0.138      -0.137      -0.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08382546 eV

  energy  without entropy=     -460.83231134  energy(sigma->0) =     -460.95806840
 
 d Force =-0.7932883E-03[-0.183E-01, 0.167E-01]  d Energy =-0.7759959E-03-0.173E-04
 d Force = 0.2112918E-01[-0.165E-01, 0.587E-01]  d Ewald  = 0.2113585E-01-0.667E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0132

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.083825  see above
  kinetic energy EKIN   =         9.603912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.39 K)
  nose potential ES     =        -9.914045
  nose kinetic   EPS    =         0.046406
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347552 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5761
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        803.09        794.38

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.1271: real time    6.5229


--------------------------------------- Iteration   2497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1258
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.6194: real time    1.6196
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7950: real time    1.8405

 eigenvalue-minimisations  :   932
 total energy-change (2. order) : 0.8949637E-04  (-0.1055924E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0639373 magnetization 

  free energy =  -0.461083735882E+03  energy without entropy=  -0.460832490311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0729: real time    1.0732
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2662: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8001171E-05  (-0.7979977E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0639580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.461083743883E+03  energy without entropy=  -0.460832505934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9395: real time    0.9397
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0731: real time    1.0883

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5430093E-07  (-0.1327212E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0639580 magnetization 

  free energy =  -0.461083743937E+03  energy without entropy=  -0.460832499805E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.47319  -623.87303  -629.12103    -2.23674    -0.61772    -0.60702
  Hartree     5.09348     6.22834     3.35921    -0.71932    -0.42826     0.43413
  E(xc)    -439.61173  -439.68631  -439.60600    -0.00335     0.01811     0.01479
  Local      21.40033    18.49209    26.60684     1.75278     1.26476    -0.87388
  n-local   377.79186   377.79186   377.79186     0.00000     0.00000     0.00000
  augment    17.17102    17.17102    17.17102     0.00000     0.00000     0.00000
  Kinetic   620.84749   623.12135   621.15136     0.36289    -0.43812    -0.33916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.30776    11.33383     9.44176    -0.84374    -0.20122    -1.37114
  in kB       2.29463     3.55882     2.96471    -0.26493    -0.06318    -0.43054
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.94 kB
  Total+kin.     4.431       5.359       5.016      -0.140      -0.108      -0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08374394 eV

  energy  without entropy=     -460.83249980  energy(sigma->0) =     -460.95812187
 
 d Force =-0.7988651E-04[-0.175E-01, 0.173E-01]  d Energy =-0.8151922E-04 0.163E-05
 d Force = 0.2462051E-01[-0.124E-01, 0.616E-01]  d Ewald  = 0.2462761E-01-0.711E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.083744  see above
  kinetic energy EKIN   =         9.458564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.87 K)
  nose potential ES     =        -9.765980
  nose kinetic   EPS    =         0.044499
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346661 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5926
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.48        794.41

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    6.1153: real time    6.5561


--------------------------------------- Iteration   2498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5701: real time    1.5704
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7458: real time    1.7876

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.9721320E-03  (-0.9863935E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0638979 magnetization 

  free energy =  -0.461084716015E+03  energy without entropy=  -0.460833733834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0819: real time    1.0822
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2703: real time    1.2902

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6827678E-05  (-0.6814718E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0639104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174

  free energy =  -0.461084722842E+03  energy without entropy=  -0.460833733098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1099
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0207: real time    1.0209
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1336: real time    1.1601

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.3720015E-07  (-0.1287077E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0639104 magnetization 

  free energy =  -0.461084722880E+03  energy without entropy=  -0.460833739666E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48492  -623.88979  -629.12172    -2.20951    -0.52522    -0.70999
  Hartree     5.08968     6.22589     3.34307    -0.72046    -0.45187     0.36355
  E(xc)    -439.60748  -439.68222  -439.60284    -0.00123     0.01868     0.01564
  Local      21.42833    18.51308    26.62699     1.78642     1.30304    -0.67509
  n-local   377.78495   377.78495   377.78495     0.00000     0.00000     0.00000
  augment    17.17064    17.17064    17.17064     0.00000     0.00000     0.00000
  Kinetic   620.86726   623.12399   621.08961     0.30468    -0.46175    -0.34651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33696    11.33504     9.37922    -0.84011    -0.11712    -1.35240
  in kB       2.30380     3.55920     2.94507    -0.26379    -0.03678    -0.42465
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.90 kB
  Total+kin.     4.411       5.333       4.962      -0.141      -0.080      -0.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08472288 eV

  energy  without entropy=     -460.83373967  energy(sigma->0) =     -460.95923127
 
 d Force = 0.9512370E-03[-0.162E-01, 0.181E-01]  d Energy = 0.9789425E-03-0.277E-04
 d Force = 0.2917548E-01[-0.727E-02, 0.656E-01]  d Ewald  = 0.2918276E-01-0.728E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.084723  see above
  kinetic energy EKIN   =         9.321092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.60 K)
  nose potential ES     =        -9.622782
  nose kinetic   EPS    =         0.040572
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345841 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5500
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        802.50        795.39

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.1465: real time    6.5291


--------------------------------------- Iteration   2499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5870: real time    1.5873
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7626: real time    1.8002

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2364401E-02  (-0.9630026E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0638349 magnetization 

  free energy =  -0.461087087244E+03  energy without entropy=  -0.460836352971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0602: real time    1.0607
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7166238E-05  (-0.7141874E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0638476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.461087094410E+03  energy without entropy=  -0.460836367983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1076
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9115: real time    0.9120
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0348: real time    1.0489

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3477044E-07  (-0.1240935E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0638476 magnetization 

  free energy =  -0.461087094445E+03  energy without entropy=  -0.460836362426E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0667
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.49311  -623.91541  -629.12265    -2.17512    -0.43113    -0.81577
  Hartree     5.08407     6.21676     3.33050    -0.72009    -0.47298     0.28833
  E(xc)    -439.60350  -439.67642  -439.59969     0.00089     0.01907     0.01661
  Local      21.45964    18.55043    26.63724     1.81764     1.33483    -0.46477
  n-local   377.77338   377.77338   377.77338     0.00000     0.00000     0.00000
  augment    17.17013    17.17013    17.17013     0.00000     0.00000     0.00000
  Kinetic   620.89244   623.11335   621.03370     0.24442    -0.48450    -0.35648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37157    11.32074     9.31113    -0.83227    -0.03470    -1.33208
  in kB       2.31467     3.55471     2.92369    -0.26133    -0.01090    -0.41827
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.87 kB
  Total+kin.     4.395       5.304       4.909      -0.141      -0.051      -0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08709444 eV

  energy  without entropy=     -460.83636243  energy(sigma->0) =     -460.96172844
 
 d Force = 0.2334419E-02[-0.147E-01, 0.193E-01]  d Energy = 0.2371565E-02-0.371E-04
 d Force = 0.3470952E-01[-0.122E-02, 0.706E-01]  d Ewald  = 0.3471703E-01-0.752E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2201


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.087094  see above
  kinetic energy EKIN   =         9.194804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.68 K)
  nose potential ES     =        -9.487843
  nose kinetic   EPS    =         0.035040
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345093 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6277
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        802.66        795.82

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0384: real time    6.4826


--------------------------------------- Iteration   2500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.6087: real time    1.6092
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7846: real time    1.8244

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3836767E-02  (-0.9268755E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0637620 magnetization 

  free energy =  -0.461090931177E+03  energy without entropy=  -0.460840451036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2793

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7593019E-05  (-0.7574486E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0637804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583

  free energy =  -0.461090938770E+03  energy without entropy=  -0.460840451640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9311: real time    0.9313
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0546: real time    1.0703

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6351729E-07  (-0.1201073E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0637804 magnetization 

  free energy =  -0.461090938833E+03  energy without entropy=  -0.460840456920E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.49787  -623.95039  -629.12402    -2.13397    -0.33631    -0.92326
  Hartree     5.07623     6.20150     3.32149    -0.71824    -0.49167     0.20919
  E(xc)    -439.59969  -439.66937  -439.59637     0.00304     0.01930     0.01769
  Local      21.49508    18.60362    26.63818     1.84644     1.36091    -0.24500
  n-local   377.76484   377.76484   377.76484     0.00000     0.00000     0.00000
  augment    17.16958    17.16958    17.16958     0.00000     0.00000     0.00000
  Kinetic   620.92298   623.08974   620.98294     0.18232    -0.50630    -0.36900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41965    11.29801     9.24514    -0.82041     0.04594    -1.31038
  in kB       2.32977     3.54757     2.90297    -0.25761     0.01443    -0.41146
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.84 kB
  Total+kin.     4.384       5.275       4.861      -0.140      -0.022      -0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09093883 eV

  energy  without entropy=     -460.84045692  energy(sigma->0) =     -460.96569788
 
 d Force = 0.3873963E-02[-0.131E-01, 0.208E-01]  d Energy = 0.3844389E-02 0.296E-04
 d Force = 0.4111135E-01[ 0.565E-02, 0.766E-01]  d Ewald  = 0.4111877E-01-0.742E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2177


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.090939  see above
  kinetic energy EKIN   =         9.082404
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.19 K)
  nose potential ES     =        -9.364280
  nose kinetic   EPS    =         0.028457
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344358 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3812: real time    0.6268
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        802.11        795.94

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0944: real time    6.5430


--------------------------------------- Iteration   2501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1244
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6153: real time    1.6159
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7910: real time    1.8365

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5492988E-02  (-0.8978505E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0636982 magnetization 

  free energy =  -0.461096431758E+03  energy without entropy=  -0.460846194851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0717: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0610
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7670220E-05  (-0.7638808E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0637085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

  free energy =  -0.461096439428E+03  energy without entropy=  -0.460846213335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0426: real time    1.0430
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1645: real time    1.1858

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3530386E-07  (-0.1494740E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0637085 magnetization 

  free energy =  -0.461096439464E+03  energy without entropy=  -0.460846205647E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.49933  -623.99522  -629.12599    -2.08648    -0.24158    -1.03138
  Hartree     5.06612     6.17962     3.31530    -0.71502    -0.50805     0.12686
  E(xc)    -439.59601  -439.66174  -439.59288     0.00519     0.01937     0.01886
  Local      21.53503    18.67321    26.63108     1.87289     1.38195    -0.01786
  n-local   377.75289   377.75289   377.75289     0.00000     0.00000     0.00000
  augment    17.16899    17.16899    17.16899     0.00000     0.00000     0.00000
  Kinetic   620.95839   623.05340   620.93704     0.11889    -0.52691    -0.38389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47457    11.25965     9.17494    -0.80454     0.12477    -1.28741
  in kB       2.34701     3.53552     2.88093    -0.25262     0.03918    -0.40425
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.81 kB
  Total+kin.     4.379       5.244       4.814      -0.138       0.006      -0.359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09643946 eV

  energy  without entropy=     -460.84620565  energy(sigma->0) =     -460.97132256
 
 d Force = 0.5494788E-02[-0.113E-01, 0.223E-01]  d Energy = 0.5500630E-02-0.584E-05
 d Force = 0.4824956E-01[ 0.132E-01, 0.833E-01]  d Ewald  = 0.4825702E-01-0.746E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0096

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.096439  see above
  kinetic energy EKIN   =         8.986100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.19 K)
  nose potential ES     =        -9.254867
  nose kinetic   EPS    =         0.021454
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343753 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3751: real time    0.6833
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        801.88        796.21

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.2015: real time    6.7215


--------------------------------------- Iteration   2502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5852: real time    1.5855
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.7965

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7268503E-02  (-0.8937469E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0636209 magnetization 

  free energy =  -0.461103707931E+03  energy without entropy=  -0.460853727757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0690: real time    1.0692
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2577: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7181693E-05  (-0.7188901E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0636265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  0.6543

  free energy =  -0.461103715113E+03  energy without entropy=  -0.460853730304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1064
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8837: real time    0.8842
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0069: real time    1.0197

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6297569E-07  (-0.1171851E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0636265 magnetization 

  free energy =  -0.461103715176E+03  energy without entropy=  -0.460853734429E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0637
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.49756  -624.05027  -629.12871    -2.03313    -0.14768    -1.13908
  Hartree     5.05335     6.15176     3.31203    -0.71049    -0.52223     0.04212
  E(xc)    -439.59247  -439.65414  -439.58925     0.00738     0.01931     0.02011
  Local      21.58021    18.75846    26.61643     1.89704     1.39864     0.21460
  n-local   377.74040   377.74040   377.74040     0.00000     0.00000     0.00000
  augment    17.16832    17.16832    17.16832     0.00000     0.00000     0.00000
  Kinetic   620.99796   623.00509   620.89535     0.05430    -0.54626    -0.40082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53872    11.20813     9.10309    -0.78490     0.20178    -1.26307
  in kB       2.36715     3.51935     2.85836    -0.24646     0.06336    -0.39660
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.79 kB
  Total+kin.     4.379       5.213       4.772      -0.134       0.034      -0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10371518 eV

  energy  without entropy=     -460.85373443  energy(sigma->0) =     -460.97872480
 
 d Force = 0.7252757E-02[-0.948E-02, 0.240E-01]  d Energy = 0.7275712E-02-0.230E-04
 d Force = 0.5598165E-01[ 0.212E-01, 0.907E-01]  d Ewald  = 0.5598928E-01-0.763E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2194


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.103715  see above
  kinetic energy EKIN   =         8.907749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.76 K)
  nose potential ES     =        -9.161982
  nose kinetic   EPS    =         0.014673
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343275 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.6455
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        801.25        796.88

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0150: real time    6.4731


--------------------------------------- Iteration   2503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1192
    SETDIJ:  cpu time    0.0479: real time    0.0483
     EDDAV:  cpu time    1.6002: real time    1.6008
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7974: real time    1.8374

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.9091541E-02  (-0.9451156E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0635284 magnetization 

  free energy =  -0.461112806654E+03  energy without entropy=  -0.460863079951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1104
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0593: real time    1.0597
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2393: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7916509E-05  (-0.7885676E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0635335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720

  free energy =  -0.461112814571E+03  energy without entropy=  -0.460863094894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1258: real time    0.2514
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9756: real time    0.9760
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1301: real time    1.2560

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3974446E-07  (-0.1315432E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0635335 magnetization 

  free energy =  -0.461112814610E+03  energy without entropy=  -0.460863089103E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.49258  -624.11588  -629.13225    -1.97437    -0.05526    -1.24533
  Hartree     5.03793     6.11754     3.31104    -0.70481    -0.53425    -0.04438
  E(xc)    -439.58896  -439.64704  -439.58555     0.00960     0.01923     0.02142
  Local      21.63082    18.85969    26.59538     1.91890     1.41146     0.45042
  n-local   377.72788   377.72788   377.72788     0.00000     0.00000     0.00000
  augment    17.16758    17.16758    17.16758     0.00000     0.00000     0.00000
  Kinetic   621.04107   622.94518   620.85782    -0.01084    -0.56425    -0.41947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61225    11.14346     9.03040    -0.76153     0.27693    -1.23735
  in kB       2.39024     3.49904     2.83554    -0.23912     0.08696    -0.38853
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.77 kB
  Total+kin.     4.386       5.181       4.733      -0.130       0.062      -0.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11281461 eV

  energy  without entropy=     -460.86308910  energy(sigma->0) =     -460.98795186
 
 d Force = 0.9062402E-02[-0.767E-02, 0.258E-01]  d Energy = 0.9099435E-02-0.370E-04
 d Force = 0.6414859E-01[ 0.297E-01, 0.986E-01]  d Ewald  = 0.6415604E-01-0.745E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.112815  see above
  kinetic energy EKIN   =         8.848729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.93 K)
  nose potential ES     =        -9.087558
  nose kinetic   EPS    =         0.008712
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342931 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3812: real time    0.6287
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        801.52        796.99

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.4904: real time    7.0463


--------------------------------------- Iteration   2504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1225
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5567: real time    1.5573
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7322: real time    1.7755

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1086024E-01  (-0.9216870E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0634287 magnetization 

  free energy =  -0.461123674807E+03  energy without entropy=  -0.460874213006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0728: real time    1.0730
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5972280E-05  (-0.5949710E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0634355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

  free energy =  -0.461123680779E+03  energy without entropy=  -0.460874210910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1112
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9617: real time    0.9621
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0835: real time    1.1025

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2423212E-07  (-0.1101259E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0634355 magnetization 

  free energy =  -0.461123680803E+03  energy without entropy=  -0.460874217345E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0662
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48437  -624.19224  -629.13667    -1.91068     0.03508    -1.34912
  Hartree     5.01958     6.07766     3.31221    -0.69803    -0.54419    -0.13211
  E(xc)    -439.58537  -439.64072  -439.58177     0.01182     0.01924     0.02275
  Local      21.68739    18.97588    26.56857     1.93840     1.42096     0.68780
  n-local   377.71647   377.71647   377.71647     0.00000     0.00000     0.00000
  augment    17.16681    17.16681    17.16681     0.00000     0.00000     0.00000
  Kinetic   621.08647   622.87519   620.82399    -0.07633    -0.58087    -0.43935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.69551    11.06756     8.95812    -0.73482     0.35022    -1.21002
  in kB       2.41639     3.47521     2.81285    -0.23073     0.10997    -0.37995
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.75 kB
  Total+kin.     4.400       5.149       4.700      -0.125       0.090      -0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12368080 eV

  energy  without entropy=     -460.87421735  energy(sigma->0) =     -460.99894907
 
 d Force = 0.1083298E-01[-0.587E-02, 0.275E-01]  d Energy = 0.1086619E-01-0.332E-04
 d Force = 0.7258082E-01[ 0.383E-01, 0.107E+00]  d Ewald  = 0.7258775E-01-0.693E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.123681  see above
  kinetic energy EKIN   =         8.809951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.72 K)
  nose potential ES     =        -9.033053
  nose kinetic   EPS    =         0.004071
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342712 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.6544
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        802.23        797.34

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0707: real time    6.5516


--------------------------------------- Iteration   2505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5873: real time    1.5876
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    1.7634: real time    1.8052

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1258847E-01  (-0.9658660E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0633316 magnetization 

  free energy =  -0.461136269249E+03  energy without entropy=  -0.460887067116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0614
    MIXING:  cpu time    0.0047: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6105940E-05  (-0.6076359E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0633338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601

  free energy =  -0.461136275355E+03  energy without entropy=  -0.460887077713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    0.8968: real time    0.8971
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0236: real time    1.0406

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1979106E-07  (-0.1191174E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0633338 magnetization 

  free energy =  -0.461136275375E+03  energy without entropy=  -0.460887073408E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2963
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.47288  -624.27951  -629.14200    -1.84255     0.12281    -1.44947
  Hartree     4.99839     6.03169     3.31507    -0.69030    -0.55212    -0.22050
  E(xc)    -439.58152  -439.63523  -439.57779     0.01399     0.01937     0.02410
  Local      21.74995    19.10717    26.53695     1.95554     1.42759     0.92502
  n-local   377.70693   377.70693   377.70693     0.00000     0.00000     0.00000
  augment    17.16600    17.16600    17.16600     0.00000     0.00000     0.00000
  Kinetic   621.13328   622.79594   620.79398    -0.14170    -0.59604    -0.46009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78865    10.98150     8.88764    -0.70502     0.42161    -1.18094
  in kB       2.44563     3.44818     2.79072    -0.22138     0.13239    -0.37081
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.74 kB
  Total+kin.     4.421       5.118       4.672      -0.118       0.117      -0.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13627537 eV

  energy  without entropy=     -460.88707341  energy(sigma->0) =     -461.01167439
 
 d Force = 0.1258822E-01[-0.409E-02, 0.293E-01]  d Energy = 0.1259457E-01-0.636E-05
 d Force = 0.8110074E-01[ 0.469E-01, 0.115E+00]  d Ewald  = 0.8110780E-01-0.706E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.136275  see above
  kinetic energy EKIN   =         8.791993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.16 K)
  nose potential ES     =        -8.999423
  nose kinetic   EPS    =         0.001106
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342599 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5559
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.97        797.73

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    6.0294: real time    6.3982


--------------------------------------- Iteration   2506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1185
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5845: real time    1.5849
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.7986

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1424619E-01  (-0.1043738E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0632251 magnetization 

  free energy =  -0.461150521549E+03  energy without entropy=  -0.460901581642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0719: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0042
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2806

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6488746E-05  (-0.6488662E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0632220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878

  free energy =  -0.461150528038E+03  energy without entropy=  -0.460901582076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9007: real time    0.9009
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0256: real time    1.0409

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5934226E-07  (-0.1119335E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0632220 magnetization 

  free energy =  -0.461150528097E+03  energy without entropy=  -0.460901586860E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45802  -624.37769  -629.14823    -1.77044     0.20742    -1.54542
  Hartree     4.97416     5.98044     3.31952    -0.68159    -0.55819    -0.30884
  E(xc)    -439.57726  -439.63043  -439.57341     0.01609     0.01960     0.02542
  Local      21.81876    19.25222    26.50105     1.97014     1.43185     1.16018
  n-local   377.68795   377.68795   377.68795     0.00000     0.00000     0.00000
  augment    17.16510    17.16510    17.16510     0.00000     0.00000     0.00000
  Kinetic   621.18007   622.70927   620.76723    -0.20670    -0.60974    -0.48118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.87927    10.87537     8.80772    -0.67249     0.49095    -1.14984
  in kB       2.47409     3.41486     2.76562    -0.21116     0.15416    -0.36105
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.73 kB
  Total+kin.     4.446       5.085       4.646      -0.111       0.144      -0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15052810 eV

  energy  without entropy=     -460.90158686  energy(sigma->0) =     -461.02605748
 
 d Force = 0.1423862E-01[-0.251E-02, 0.310E-01]  d Energy = 0.1425272E-01-0.141E-04
 d Force = 0.8952780E-01[ 0.553E-01, 0.124E+00]  d Ewald  = 0.8953466E-01-0.686E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.150528  see above
  kinetic energy EKIN   =         8.795005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.26 K)
  nose potential ES     =        -8.987113
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342630 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5729
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        803.59        797.85

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0413: real time    6.4124


--------------------------------------- Iteration   2507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5604: real time    1.5615
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7362: real time    1.7780

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1571948E-01  (-0.1071713E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631038 magnetization 

  free energy =  -0.461166247517E+03  energy without entropy=  -0.460917552869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1122
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0824: real time    1.0826
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2685: real time    1.2918

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5174483E-05  (-0.5144653E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301

  free energy =  -0.461166252692E+03  energy without entropy=  -0.460917565343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1096
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9190: real time    0.9193
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0404: real time    1.0560

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1267381E-08  (-0.1021515E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631007 magnetization 

  free energy =  -0.461166252690E+03  energy without entropy=  -0.460917560608E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.43967  -624.48665  -629.15530    -1.69482     0.28848    -1.63605
  Hartree     4.94721     5.92376     3.32512    -0.67194    -0.56246    -0.39643
  E(xc)    -439.57242  -439.62590  -439.56840     0.01815     0.01982     0.02668
  Local      21.89352    19.41068    26.46164     1.98204     1.43416     1.39147
  n-local   377.67544   377.67544   377.67544     0.00000     0.00000     0.00000
  augment    17.16412    17.16412    17.16412     0.00000     0.00000     0.00000
  Kinetic   621.22573   622.61630   620.74413    -0.27081    -0.62211    -0.50221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98244    10.76625     8.73527    -0.63739     0.55788    -1.11654
  in kB       2.50648     3.38060     2.74287    -0.20014     0.17518    -0.35059
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.72 kB
  Total+kin.     4.478       5.054       4.627      -0.104       0.171      -0.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16625269 eV

  energy  without entropy=     -460.91756061  energy(sigma->0) =     -461.04190665
 
 d Force = 0.1570542E-01[-0.110E-02, 0.325E-01]  d Energy = 0.1572459E-01-0.192E-04
 d Force = 0.9767679E-01[ 0.633E-01, 0.132E+00]  d Ewald  = 0.9768383E-01-0.704E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2255


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.166253  see above
  kinetic energy EKIN   =         8.818723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.99 K)
  nose potential ES     =        -8.996047
  nose kinetic   EPS    =         0.000778
  ---------------------------------------------------
  total energy   ETOTAL =      -461.342799 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5841
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        803.83        797.15

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0278: real time    6.4483


--------------------------------------- Iteration   2508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5233: real time    1.5237
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6993: real time    1.7402

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1693324E-01  (-0.1047148E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629778 magnetization 

  free energy =  -0.461183185929E+03  energy without entropy=  -0.460934728202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1386: real time    1.1389
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.3241: real time    1.3485

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.5390703E-05  (-0.5369551E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.461183191319E+03  energy without entropy=  -0.460934725980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9404: real time    0.9406
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0656: real time    1.0830

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3026798E-07  (-0.1096491E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629726 magnetization 

  free energy =  -0.461183191350E+03  energy without entropy=  -0.460934731710E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2939: real time    0.2943
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.41769  -624.60614  -629.16315    -1.61615     0.36558    -1.72046
  Hartree     4.91732     5.86240     3.33200    -0.66143    -0.56499    -0.48265
  E(xc)    -439.56696  -439.62113  -439.56258     0.02022     0.01994     0.02786
  Local      21.97447    19.58105    26.41894     1.99111     1.43483     1.61720
  n-local   377.65411   377.65411   377.65411     0.00000     0.00000     0.00000
  augment    17.16309    17.16309    17.16309     0.00000     0.00000     0.00000
  Kinetic   621.26877   622.51898   620.72466    -0.33383    -0.63333    -0.52264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08163    10.64087     8.65558    -0.60008     0.62203    -1.08069
  in kB       2.53763     3.34123     2.71785    -0.18843     0.19532    -0.33934
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.72 kB
  Total+kin.     4.514       5.023       4.611      -0.095       0.196      -0.302


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18319135 eV

  energy  without entropy=     -460.93473171  energy(sigma->0) =     -461.05896153
 
 d Force = 0.1694140E-01[ 0.228E-04, 0.339E-01]  d Energy = 0.1693866E-01 0.274E-05
 d Force = 0.1053603E+00[ 0.708E-01, 0.140E+00]  d Ewald  = 0.1053669E+00-0.663E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1413: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.183191  see above
  kinetic energy EKIN   =         8.862504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.35 K)
  nose potential ES     =        -9.025640
  nose kinetic   EPS    =         0.003252
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343076 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3732: real time    0.5732
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        803.36        797.54

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0736: real time    6.4588


--------------------------------------- Iteration   2509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1355
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5877: real time    1.5881
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0065: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    1.7669: real time    1.8245

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1787015E-01  (-0.1081210E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0628437 magnetization 

  free energy =  -0.461201061470E+03  energy without entropy=  -0.460952805950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1119
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0607: real time    1.0614
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5937563E-05  (-0.5928334E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0628359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.461201067408E+03  energy without entropy=  -0.460952812352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1100
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8966: real time    0.8971
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0180: real time    1.0361

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4614139E-07  (-0.1026908E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0628359 magnetization 

  free energy =  -0.461201067454E+03  energy without entropy=  -0.460952811375E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.39196  -624.73572  -629.17170    -1.53486     0.43835    -1.79776
  Hartree     4.88489     5.79629     3.33964    -0.65019    -0.56584    -0.56698
  E(xc)    -439.56103  -439.61561  -439.55589     0.02232     0.01997     0.02894
  Local      22.06112    19.76261    26.37376     1.99725     1.43413     1.83577
  n-local   377.63447   377.63447   377.63447     0.00000     0.00000     0.00000
  augment    17.16198    17.16198    17.16198     0.00000     0.00000     0.00000
  Kinetic   621.30784   622.41884   620.70910    -0.39531    -0.64351    -0.54201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18582    10.51137     8.57987    -0.56078     0.68310    -1.04205
  in kB       2.57034     3.30056     2.69407    -0.17609     0.21449    -0.32720
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.72 kB
  Total+kin.     4.555       4.994       4.601      -0.086       0.222      -0.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20106745 eV

  energy  without entropy=     -460.95281138  energy(sigma->0) =     -461.07693941
 
 d Force = 0.1784937E-01[ 0.774E-03, 0.349E-01]  d Energy = 0.1787610E-01-0.267E-04
 d Force = 0.1123960E+00[ 0.776E-01, 0.147E+00]  d Ewald  = 0.1124029E+00-0.691E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.201067  see above
  kinetic energy EKIN   =         8.925277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.30 K)
  nose potential ES     =        -9.074811
  nose kinetic   EPS    =         0.007099
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343503 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5964
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        803.12        797.30

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0282: real time    6.4491


--------------------------------------- Iteration   2510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4519: real time    1.4524
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6278: real time    1.6679

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.1833486E-01  (-0.1016576E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627069 magnetization 

  free energy =  -0.461219402268E+03  energy without entropy=  -0.460971313293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0828: real time    1.0832
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.2897

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3464828E-05  (-0.3440933E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6995
  0.6995

  free energy =  -0.461219405732E+03  energy without entropy=  -0.460971310412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8339: real time    0.8342
       DOS:  cpu time    0.0023: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.9609: real time    0.9815

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.6630216E-08  (-0.7537540E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627011 magnetization 

  free energy =  -0.461219405726E+03  energy without entropy=  -0.460971315530E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3353: real time    0.3361
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.36235  -624.87480  -629.18083    -1.45138     0.50646    -1.86714
  Hartree     4.84976     5.72623     3.34818    -0.63807    -0.56510    -0.64879
  E(xc)    -439.55497  -439.60892  -439.54821     0.02445     0.01997     0.02991
  Local      22.15353    19.95357    26.32625     2.00021     1.43228     2.04557
  n-local   377.60900   377.60900   377.60900     0.00000     0.00000     0.00000
  augment    17.16089    17.16089    17.16089     0.00000     0.00000     0.00000
  Kinetic   621.34143   622.31822   620.69758    -0.45521    -0.65279    -0.55979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.28580    10.37270     8.50137    -0.52001     0.74082    -1.00024
  in kB       2.60174     3.25702     2.66943    -0.16328     0.23262    -0.31408
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.72 kB
  Total+kin.     4.599       4.965       4.595      -0.076       0.246      -0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21940573 eV

  energy  without entropy=     -460.97131553  energy(sigma->0) =     -461.09536063
 
 d Force = 0.1834754E-01[ 0.107E-02, 0.356E-01]  d Energy = 0.1833827E-01 0.926E-05
 d Force = 0.1185981E+00[ 0.835E-01, 0.154E+00]  d Ewald  = 0.1186048E+00-0.677E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.219406  see above
  kinetic energy EKIN   =         9.005546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.80 K)
  nose potential ES     =        -9.142012
  nose kinetic   EPS    =         0.011866
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344006 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5861
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        803.09        797.42

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8426: real time    6.2433


--------------------------------------- Iteration   2511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4698: real time    1.4700
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6460: real time    1.6847

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.1849211E-01  (-0.9701744E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625760 magnetization 

  free energy =  -0.461237897839E+03  energy without entropy=  -0.460989923508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1108
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4468059E-05  (-0.4450148E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6407
  0.6407

  free energy =  -0.461237902307E+03  energy without entropy=  -0.460989930375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1134
    SETDIJ:  cpu time    0.0266: real time    0.0271
     EDDAV:  cpu time    0.8571: real time    0.8578
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9838: real time    1.0012

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1118588E-07  (-0.9525228E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625585 magnetization 

  free energy =  -0.461237902318E+03  energy without entropy=  -0.460989928601E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.32875  -625.02261  -629.19044    -1.36614     0.56959    -1.92777
  Hartree     4.81243     5.65213     3.35716    -0.62525    -0.56278    -0.72760
  E(xc)    -439.54927  -439.60081  -439.53940     0.02651     0.02003     0.03077
  Local      22.25096    20.15305    26.27708     1.99998     1.42942     2.24516
  n-local   377.58543   377.58543   377.58543     0.00000     0.00000     0.00000
  augment    17.15975    17.15975    17.15975     0.00000     0.00000     0.00000
  Kinetic   621.36844   622.21846   620.69040    -0.51316    -0.66136    -0.57570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.38750    10.23390     8.42849    -0.47806     0.79491    -0.95513
  in kB       2.63367     3.21344     2.64654    -0.15011     0.24960    -0.29991
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.73 kB
  Total+kin.     4.647       4.939       4.594      -0.065       0.269      -0.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23790232 eV

  energy  without entropy=     -460.98992860  energy(sigma->0) =     -461.11391546
 
 d Force = 0.1850170E-01[ 0.114E-02, 0.359E-01]  d Energy = 0.1849659E-01 0.510E-05
 d Force = 0.1238069E+00[ 0.883E-01, 0.159E+00]  d Ewald  = 0.1238140E+00-0.707E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.237902  see above
  kinetic energy EKIN   =         9.101532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.78 K)
  nose potential ES     =        -9.225259
  nose kinetic   EPS    =         0.017020
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344610 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3819: real time    0.5793
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        803.05        797.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.8722: real time    6.2560


--------------------------------------- Iteration   2512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5555: real time    1.5561
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.7342: real time    1.7767

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1821406E-01  (-0.9421574E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624188 magnetization 

  free energy =  -0.461256116368E+03  energy without entropy=  -0.461008198810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1121
    SETDIJ:  cpu time    0.0464: real time    0.0468
     EDDAV:  cpu time    1.0585: real time    1.0589
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2549: real time    1.2842

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4862477E-05  (-0.4857469E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  0.7310

  free energy =  -0.461256121230E+03  energy without entropy=  -0.461008201773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2512(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1123
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.8964: real time    0.8972
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0217: real time    1.0400

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2798470E-07  (-0.8479693E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624002 magnetization 

  free energy =  -0.461256121258E+03  energy without entropy=  -0.461008204622E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.29111  -625.17818  -629.20038    -1.27952     0.62748    -1.97890
  Hartree     4.77294     5.57517     3.36673    -0.61157    -0.55909    -0.80272
  E(xc)    -439.54426  -439.59124  -439.52926     0.02845     0.02018     0.03154
  Local      22.35302    20.35879    26.22632     1.99633     1.42584     2.43294
  n-local   377.56254   377.56254   377.56254     0.00000     0.00000     0.00000
  augment    17.15848    17.15848    17.15848     0.00000     0.00000     0.00000
  Kinetic   621.38769   622.12158   620.68733    -0.56912    -0.66943    -0.58925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48781    10.09565     8.36028    -0.43543     0.84497    -0.90640
  in kB       2.66517     3.17003     2.62512    -0.13672     0.26532    -0.28461
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.74 kB
  Total+kin.     4.697       4.916       4.598      -0.055       0.292      -0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25612126 eV

  energy  without entropy=     -461.00820462  energy(sigma->0) =     -461.13216294
 
 d Force = 0.1821595E-01[ 0.552E-03, 0.359E-01]  d Energy = 0.1821894E-01-0.299E-05
 d Force = 0.1278607E+00[ 0.918E-01, 0.164E+00]  d Ewald  = 0.1278680E+00-0.733E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.256121  see above
  kinetic energy EKIN   =         9.211003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.18 K)
  nose potential ES     =        -9.322185
  nose kinetic   EPS    =         0.022000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345303 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3755: real time    0.5964
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.66        797.54

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9969: real time    6.4242


--------------------------------------- Iteration   2513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.2970: real time    1.2973
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4730: real time    1.5135

 eigenvalue-minimisations  :   708
 total energy-change (2. order) :-0.1738961E-01  (-0.8921751E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0622492 magnetization 

  free energy =  -0.461273510836E+03  energy without entropy=  -0.461025582917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1042: real time    1.1045
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2932: real time    1.3110

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.3113877E-05  (-0.3081520E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0622333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5927
  0.5927

  free energy =  -0.461273513950E+03  energy without entropy=  -0.461025589645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8264: real time    0.8266
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9521: real time    0.9687

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1501849E-07  (-0.7305325E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0622333 magnetization 

  free energy =  -0.461273513935E+03  energy without entropy=  -0.461025587758E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2258: real time    0.2260
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.24941  -625.34035  -629.21054    -1.19191     0.67989    -2.01983
  Hartree     4.73168     5.49530     3.37664    -0.59725    -0.55387    -0.87368
  E(xc)    -439.54014  -439.58030  -439.51770     0.03026     0.02034     0.03222
  Local      22.45884    20.56982    26.17441     1.98930     1.42142     2.60760
  n-local   377.53478   377.53478   377.53478     0.00000     0.00000     0.00000
  augment    17.15715    17.15715    17.15715     0.00000     0.00000     0.00000
  Kinetic   621.39888   622.02867   620.68897    -0.62279    -0.67725    -0.60032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58028     9.95356     8.29222    -0.39239     0.89053    -0.85401
  in kB       2.69420     3.12541     2.60375    -0.12321     0.27963    -0.26816
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.75 kB
  Total+kin.     4.748       4.894       4.605      -0.044       0.313      -0.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27351393 eV

  energy  without entropy=     -461.02558776  energy(sigma->0) =     -461.14955085
 
 d Force = 0.1735440E-01[-0.542E-03, 0.353E-01]  d Energy = 0.1739268E-01-0.383E-04
 d Force = 0.1306190E+00[ 0.940E-01, 0.167E+00]  d Ewald  = 0.1306265E+00-0.746E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1908


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.273514  see above
  kinetic energy EKIN   =         9.331235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.92 K)
  nose potential ES     =        -9.430087
  nose kinetic   EPS    =         0.026271
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346095 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3741: real time    0.5375
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        802.34        796.48

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.7050: real time    6.0282


--------------------------------------- Iteration   2514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.3568: real time    1.3570
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5330: real time    1.5719

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.1594859E-01  (-0.9044721E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0620877 magnetization 

  free energy =  -0.461289462537E+03  energy without entropy=  -0.461041454205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1175: real time    1.1180
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.3015: real time    1.3270

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.3711908E-05  (-0.3688870E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0620712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799

  free energy =  -0.461289466249E+03  energy without entropy=  -0.461041454457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9180: real time    0.9189
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0349: real time    1.0630

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.9978066E-08  (-0.8911467E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0620712 magnetization 

  free energy =  -0.461289466259E+03  energy without entropy=  -0.461041457312E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.20373  -625.50776  -629.22079    -1.10368     0.72665    -2.04992
  Hartree     4.68888     5.41367     3.38701    -0.58213    -0.54732    -0.93983
  E(xc)    -439.53685  -439.56838  -439.50500     0.03200     0.02050     0.03280
  Local      22.56758    20.78377    26.12159     1.97855     1.41641     2.76765
  n-local   377.50940   377.50940   377.50940     0.00000     0.00000     0.00000
  augment    17.15586    17.15586    17.15586     0.00000     0.00000     0.00000
  Kinetic   621.40173   621.94157   620.69512    -0.67404    -0.68510    -0.60851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67138     9.81663     8.23170    -0.34930     0.93113    -0.79780
  in kB       2.72281     3.08242     2.58475    -0.10968     0.29237    -0.25051
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.76 kB
  Total+kin.     4.800       4.875       4.617      -0.033       0.333      -0.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28946626 eV

  energy  without entropy=     -461.04145731  energy(sigma->0) =     -461.16546179
 
 d Force = 0.1595265E-01[-0.221E-02, 0.341E-01]  d Energy = 0.1595232E-01 0.330E-06
 d Force = 0.1319585E+00[ 0.948E-01, 0.169E+00]  d Ewald  = 0.1319660E+00-0.753E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.289466  see above
  kinetic energy EKIN   =         9.459191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.89 K)
  nose potential ES     =        -9.545998
  nose kinetic   EPS    =         0.029382
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346892 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5357
    FEWALD:  cpu time    0.0236: real time    0.0242

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        802.15        795.66

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.8642: real time    6.2090


--------------------------------------- Iteration   2515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5815: real time    1.5820
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7565: real time    1.7948

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1402491E-01  (-0.9384880E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619325 magnetization 

  free energy =  -0.461303491155E+03  energy without entropy=  -0.461055324264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1182
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0599: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6026850E-05  (-0.6027170E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822

  free energy =  -0.461303497182E+03  energy without entropy=  -0.461055332131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1060
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8969: real time    0.8973
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0161: real time    1.0337

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4770027E-07  (-0.1044883E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619114 magnetization 

  free energy =  -0.461303497230E+03  energy without entropy=  -0.461055331494E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1237
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.15420  -625.67884  -629.23101    -1.01520     0.76759    -2.06861
  Hartree     4.64493     5.33038     3.39750    -0.56636    -0.53937    -1.00093
  E(xc)    -439.53420  -439.55601  -439.49175     0.03365     0.02066     0.03328
  Local      22.67813    20.99936    26.06852     1.96405     1.41069     2.91217
  n-local   377.47671   377.47671   377.47671     0.00000     0.00000     0.00000
  augment    17.15459    17.15459    17.15459     0.00000     0.00000     0.00000
  Kinetic   621.39642   621.86092   620.70613    -0.72258    -0.69323    -0.61373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75089     9.67561     8.16920    -0.30644     0.96634    -0.73782
  in kB       2.74778     3.03814     2.56512    -0.09622     0.30343    -0.23167
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.78 kB
  Total+kin.     4.850       4.855       4.630      -0.023       0.352      -0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30349723 eV

  energy  without entropy=     -461.05533149  energy(sigma->0) =     -461.17941436
 
 d Force = 0.1398989E-01[-0.443E-02, 0.324E-01]  d Energy = 0.1403097E-01-0.411E-04
 d Force = 0.1317738E+00[ 0.940E-01, 0.170E+00]  d Ewald  = 0.1317816E+00-0.787E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1981


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.303497  see above
  kinetic energy EKIN   =         9.591500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.00 K)
  nose potential ES     =        -9.666759
  nose kinetic   EPS    =         0.031007
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347750 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5588
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        801.72        796.02

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0178: real time    6.3714


--------------------------------------- Iteration   2516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5415: real time    1.5421
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7170: real time    1.7518

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1151242E-01  (-0.9117998E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617800 magnetization 

  free energy =  -0.461315009602E+03  energy without entropy=  -0.461066611446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0627: real time    1.0634
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2701

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4828132E-05  (-0.4806398E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834

  free energy =  -0.461315014430E+03  energy without entropy=  -0.461066615855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8804: real time    0.8806
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0022: real time    1.0212

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.2844081E-07  (-0.9041635E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617586 magnetization 

  free energy =  -0.461315014459E+03  energy without entropy=  -0.461066617276E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.10111  -625.85183  -629.24115    -0.92681     0.80263    -2.07545
  Hartree     4.59999     5.24661     3.40847    -0.54982    -0.53011    -1.05635
  E(xc)    -439.53189  -439.54387  -439.47877     0.03521     0.02089     0.03363
  Local      22.78960    21.21410    26.01522     1.94554     1.40428     3.03980
  n-local   377.45374   377.45374   377.45374     0.00000     0.00000     0.00000
  augment    17.15338    17.15338    17.15338     0.00000     0.00000     0.00000
  Kinetic   621.38297   621.78810   620.72200    -0.76837    -0.70185    -0.61571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83520     9.54875     8.12141    -0.26426     0.99584    -0.67408
  in kB       2.77425     2.99830     2.55012    -0.08298     0.31269    -0.21166
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.80 kB
  Total+kin.     4.902       4.841       4.648      -0.012       0.369      -0.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31501446 eV

  energy  without entropy=     -461.06661728  energy(sigma->0) =     -461.19081587
 
 d Force = 0.1151474E-01[-0.714E-02, 0.302E-01]  d Energy = 0.1151723E-01-0.249E-05
 d Force = 0.1300104E+00[ 0.916E-01, 0.168E+00]  d Ewald  = 0.1300185E+00-0.814E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.315014  see above
  kinetic energy EKIN   =         9.724570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.14 K)
  nose potential ES     =        -9.789107
  nose kinetic   EPS    =         0.030984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348568 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6261
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        801.99        796.88

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    5.9620: real time    6.3959


--------------------------------------- Iteration   2517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5195: real time    1.5203
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6952: real time    1.7361

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.8553678E-02  (-0.9431196E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616325 magnetization 

  free energy =  -0.461323568108E+03  energy without entropy=  -0.461074866268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0380: real time    1.0385
       DOS:  cpu time    0.0025: real time    0.0052
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2209: real time    1.2534

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4779921E-05  (-0.4774793E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  0.7063

  free energy =  -0.461323572888E+03  energy without entropy=  -0.461074873742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0275
     EDDAV:  cpu time    0.8695: real time    0.8701
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9849: real time    1.0168

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3531113E-07  (-0.8500629E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0616065 magnetization 

  free energy =  -0.461323572923E+03  energy without entropy=  -0.461074873484E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2957
    FORHAR:  cpu time    0.2265: real time    0.2293
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.04481  -626.02476  -629.25116    -0.83886     0.83170    -2.07009
  Hartree     4.55472     5.16256     3.41945    -0.53265    -0.51950    -1.10582
  E(xc)    -439.52967  -439.53264  -439.46697     0.03660     0.02124     0.03384
  Local      22.90048    21.42658    25.96250     1.92302     1.39700     3.14981
  n-local   377.43058   377.43058   377.43058     0.00000     0.00000     0.00000
  augment    17.15218    17.15218    17.15218     0.00000     0.00000     0.00000
  Kinetic   621.36219   621.72301   620.74309    -0.81108    -0.71125    -0.61460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91417     9.42601     8.07818    -0.22297     1.01920    -0.60686
  in kB       2.79905     2.95976     2.53654    -0.07001     0.32003    -0.19055
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.82 kB
  Total+kin.     4.952       4.827       4.668      -0.001       0.384      -0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32357292 eV

  energy  without entropy=     -461.07487348  energy(sigma->0) =     -461.19922320
 
 d Force = 0.8542963E-02[-0.104E-01, 0.274E-01]  d Energy = 0.8558465E-02-0.155E-04
 d Force = 0.1266392E+00[ 0.876E-01, 0.166E+00]  d Ewald  = 0.1266476E+00-0.843E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0316

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.323573  see above
  kinetic energy EKIN   =         9.854629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.18 K)
  nose potential ES     =        -9.909758
  nose kinetic   EPS    =         0.029328
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349374 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6567
    FEWALD:  cpu time    0.0237: real time    0.0253

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        802.85        796.72

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    5.8954: real time    6.5859


--------------------------------------- Iteration   2518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1805
    SETDIJ:  cpu time    0.0265: real time    0.0326
     EDDAV:  cpu time    1.5272: real time    1.5308
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7029: real time    1.8132

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5030020E-02  (-0.9516918E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614844 magnetization 

  free energy =  -0.461328602908E+03  energy without entropy=  -0.461079534280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0741: real time    1.0743
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2677: real time    1.2871

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6002893E-05  (-0.5980258E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550

  free energy =  -0.461328608911E+03  energy without entropy=  -0.461079540768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1189
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8958: real time    0.8961
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0146: real time    1.0444

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4168169E-07  (-0.1036015E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614620 magnetization 

  free energy =  -0.461328608952E+03  energy without entropy=  -0.461079541438E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.98582  -626.19555  -629.26105    -0.75172     0.85484    -2.05235
  Hartree     4.50910     5.07961     3.43086    -0.51478    -0.50758    -1.14888
  E(xc)    -439.52740  -439.52298  -439.45716     0.03782     0.02172     0.03386
  Local      23.01005    21.63399    25.91026     1.89636     1.38868     3.24123
  n-local   377.40737   377.40737   377.40737     0.00000     0.00000     0.00000
  augment    17.15103    17.15103    17.15103     0.00000     0.00000     0.00000
  Kinetic   621.33462   621.66661   620.76922    -0.85063    -0.72147    -0.61023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98746     9.30858     8.03905    -0.18295     1.03619    -0.53636
  in kB       2.82206     2.92289     2.52426    -0.05745     0.32536    -0.16842
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.83 kB
  Total+kin.     4.999       4.813       4.688       0.009       0.397      -0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32860895 eV

  energy  without entropy=     -461.07954144  energy(sigma->0) =     -461.20407520
 
 d Force = 0.5032261E-02[-0.142E-01, 0.242E-01]  d Energy = 0.5036029E-02-0.377E-05
 d Force = 0.1216734E+00[ 0.820E-01, 0.161E+00]  d Ewald  = 0.1216820E+00-0.859E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.328609  see above
  kinetic energy EKIN   =         9.977761
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.00 K)
  nose potential ES     =       -10.025502
  nose kinetic   EPS    =         0.026230
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350120 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5951
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        802.58        796.88

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9804: real time    6.5561


--------------------------------------- Iteration   2519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5740: real time    1.5743
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7494: real time    1.7867

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1062239E-02  (-0.9284529E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613506 magnetization 

  free energy =  -0.461329671150E+03  energy without entropy=  -0.461080175985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1148
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0636: real time    1.0640
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2739

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6784023E-05  (-0.6771235E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6880
  0.6880

  free energy =  -0.461329677934E+03  energy without entropy=  -0.461080184677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1166
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9785: real time    0.9788
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1049: real time    1.1263

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6746086E-07  (-0.1144848E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613284 magnetization 

  free energy =  -0.461329678001E+03  energy without entropy=  -0.461080184995E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3361: real time    0.3363
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.92477  -626.36196  -629.27086    -0.66575     0.87210    -2.02218
  Hartree     4.46389     4.99792     3.44217    -0.49626    -0.49449    -1.18530
  E(xc)    -439.52514  -439.51527  -439.44990     0.03890     0.02227     0.03369
  Local      23.11690    21.83489    25.85936     1.86545     1.37933     3.31352
  n-local   377.39376   377.39376   377.39376     0.00000     0.00000     0.00000
  augment    17.14995    17.14995    17.14995     0.00000     0.00000     0.00000
  Kinetic   621.30142   621.61862   620.80071    -0.88673    -0.73266    -0.60280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06453     9.20642     8.01370    -0.14439     1.04654    -0.46308
  in kB       2.84626     2.89081     2.51630    -0.04534     0.32861    -0.14541
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.85 kB
  Total+kin.     5.046       4.802       4.711       0.018       0.408      -0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32967800 eV

  energy  without entropy=     -461.08018500  energy(sigma->0) =     -461.20493150
 
 d Force = 0.1044599E-02[-0.184E-01, 0.204E-01]  d Energy = 0.1069049E-02-0.245E-04
 d Force = 0.1151670E+00[ 0.749E-01, 0.155E+00]  d Ewald  = 0.1151757E+00-0.866E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.329678  see above
  kinetic energy EKIN   =        10.090129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.49 K)
  nose potential ES     =       -10.133303
  nose kinetic   EPS    =         0.022037
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350815 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.6127
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        802.66        796.21

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0884: real time    6.5570


--------------------------------------- Iteration   2520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.5903: real time    1.5908
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8054

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3344253E-02  (-0.9172580E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0612352 magnetization 

  free energy =  -0.461326333681E+03  energy without entropy=  -0.461076363869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0377: real time    1.0383
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2312: real time    1.2525

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8130919E-05  (-0.8089190E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0612156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6026
  0.6026

  free energy =  -0.461326341811E+03  energy without entropy=  -0.461076374225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9697: real time    0.9701
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0954: real time    1.1142

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.5230640E-07  (-0.1501460E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0612156 magnetization 

  free energy =  -0.461326341864E+03  energy without entropy=  -0.461076374155E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0657
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.86245  -626.52166  -629.28072    -0.58131     0.88362    -1.97974
  Hartree     4.41907     4.91881     3.45386    -0.47703    -0.48022    -1.21478
  E(xc)    -439.52297  -439.50961  -439.44539     0.03989     0.02283     0.03329
  Local      23.22045    22.02645    25.80963     1.83020     1.36871     3.36611
  n-local   377.36531   377.36531   377.36531     0.00000     0.00000     0.00000
  augment    17.14905    17.14905    17.14905     0.00000     0.00000     0.00000
  Kinetic   621.26324   621.57981   620.83748    -0.91940    -0.74463    -0.59231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12022     9.09667     7.97774    -0.10767     1.05030    -0.38743
  in kB       2.86374     2.85635     2.50501    -0.03381     0.32980    -0.12165
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.87 kB
  Total+kin.     5.084       4.787       4.728       0.028       0.417      -0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32634186 eV

  energy  without entropy=     -461.07637415  energy(sigma->0) =     -461.20135801
 
 d Force =-0.3365802E-02[-0.230E-01, 0.163E-01]  d Energy =-0.3336137E-02-0.297E-04
 d Force = 0.1072279E+00[ 0.665E-01, 0.148E+00]  d Ewald  = 0.1072368E+00-0.887E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.326342  see above
  kinetic energy EKIN   =        10.188100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.54 K)
  nose potential ES     =       -10.230388
  nose kinetic   EPS    =         0.017207
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351422 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6134
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        802.66        796.05

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.0870: real time    6.5679


--------------------------------------- Iteration   2521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5910: real time    1.5915
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7670: real time    1.8062

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.8039543E-02  (-0.9499808E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0611445 magnetization 

  free energy =  -0.461318302269E+03  energy without entropy=  -0.461067820347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0636: real time    1.0638
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8939494E-05  (-0.8934644E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0611296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  0.7152

  free energy =  -0.461318311208E+03  energy without entropy=  -0.461067830798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1126
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time    0.9668: real time    0.9671
       DOS:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0935: real time    1.1107

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1098165E-06  (-0.1555802E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0611296 magnetization 

  free energy =  -0.461318311318E+03  energy without entropy=  -0.461067831712E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.79977  -626.67230  -629.29077    -0.49883     0.88962    -1.92533
  Hartree     4.37534     4.84240     3.46544    -0.45723    -0.46474    -1.23720
  E(xc)    -439.52098  -439.50575  -439.44349     0.04079     0.02337     0.03265
  Local      23.31949    22.20725    25.76197     1.79066     1.35655     3.39877
  n-local   377.34989   377.34989   377.34989     0.00000     0.00000     0.00000
  augment    17.14839    17.14839    17.14839     0.00000     0.00000     0.00000
  Kinetic   621.22132   621.54984   620.87967    -0.94849    -0.75740    -0.57907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.18218     9.00824     7.95960    -0.07310     1.04741    -0.31019
  in kB       2.88320     2.82858     2.49931    -0.02295     0.32889    -0.09740
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.88 kB
  Total+kin.     5.120       4.774       4.746       0.036       0.423      -0.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31831132 eV

  energy  without entropy=     -461.06783171  energy(sigma->0) =     -461.19307151
 
 d Force =-0.8028136E-02[-0.277E-01, 0.117E-01]  d Energy =-0.8030546E-02 0.241E-05
 d Force = 0.9800443E-01[ 0.568E-01, 0.139E+00]  d Ewald  = 0.9801298E-01-0.855E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.318311  see above
  kinetic energy EKIN   =        10.268510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.04 K)
  nose potential ES     =       -10.314340
  nose kinetic   EPS    =         0.012258
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351883 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.5987
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        802.42        795.78

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.1055: real time    6.5082


--------------------------------------- Iteration   2522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5966: real time    1.5969
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7730: real time    1.8110

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1274765E-01  (-0.9942316E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610777 magnetization 

  free energy =  -0.461305563558E+03  energy without entropy=  -0.461054540283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1179: real time    0.1356
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2831: real time    1.3025

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8111907E-05  (-0.8088558E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.461305571670E+03  energy without entropy=  -0.461054551469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9790: real time    0.9800
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1011: real time    1.1217

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.7182143E-07  (-0.1464126E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610613 magnetization 

  free energy =  -0.461305571742E+03  energy without entropy=  -0.461054550623E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.73780  -626.81152  -629.30122    -0.41870     0.89035    -1.85949
  Hartree     4.33251     4.77006     3.47727    -0.43679    -0.44809    -1.25237
  E(xc)    -439.51901  -439.50320  -439.44384     0.04157     0.02388     0.03177
  Local      23.41381    22.37453    25.71640     1.74683     1.34269     3.41121
  n-local   377.33046   377.33046   377.33046     0.00000     0.00000     0.00000
  augment    17.14785    17.14785    17.14785     0.00000     0.00000     0.00000
  Kinetic   621.17651   621.52884   620.92652    -0.97412    -0.77061    -0.56313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23284     8.92552     7.94194    -0.04121     1.03821    -0.23200
  in kB       2.89911     2.80261     2.49377    -0.01294     0.32600    -0.07285
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.89 kB
  Total+kin.     5.149       4.760       4.761       0.044       0.427      -0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30557174 eV

  energy  without entropy=     -461.05455062  energy(sigma->0) =     -461.18006118
 
 d Force =-0.1274246E-01[-0.325E-01, 0.706E-02]  d Energy =-0.1273958E-01-0.288E-05
 d Force = 0.8769884E-01[ 0.461E-01, 0.129E+00]  d Ewald  = 0.8770715E-01-0.831E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.305572  see above
  kinetic energy EKIN   =        10.328829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.91 K)
  nose potential ES     =       -10.383177
  nose kinetic   EPS    =         0.007697
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352223 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5811
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6394.80 KBytes
  max/ min on nodes  :        802.46        794.88

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1506: real time    6.5378


--------------------------------------- Iteration   2523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1208
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5982: real time    1.5990
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7743: real time    1.8162

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1745622E-01  (-0.9805503E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610201 magnetization 

  free energy =  -0.461288115448E+03  energy without entropy=  -0.461036532124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1160
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0632: real time    1.0636
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2749

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6754074E-05  (-0.6734687E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697

  free energy =  -0.461288122202E+03  energy without entropy=  -0.461036540240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1095
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9259: real time    0.9262
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0493: real time    1.0644

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5550555E-07  (-0.1240584E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0610105 magnetization 

  free energy =  -0.461288122258E+03  energy without entropy=  -0.461036541528E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.67769  -626.93707  -629.31234    -0.34136     0.88616    -1.78291
  Hartree     4.29124     4.70186     3.48886    -0.41580    -0.43043    -1.26034
  E(xc)    -439.51659  -439.50139  -439.44607     0.04217     0.02438     0.03069
  Local      23.50246    22.52715    25.67376     1.69886     1.32707     3.40366
  n-local   377.31387   377.31387   377.31387     0.00000     0.00000     0.00000
  augment    17.14745    17.14745    17.14745     0.00000     0.00000     0.00000
  Kinetic   621.13023   621.51584   620.97799    -0.99622    -0.78412    -0.54496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27948     8.85622     7.93204    -0.01236     1.02305    -0.15386
  in kB       2.91375     2.78085     2.49066    -0.00388     0.32124    -0.04831
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     5.172       4.746       4.773       0.051       0.429      -0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28812226 eV

  energy  without entropy=     -461.03654153  energy(sigma->0) =     -461.16233189
 
 d Force =-0.1744875E-01[-0.373E-01, 0.239E-02]  d Energy =-0.1744948E-01 0.736E-06
 d Force = 0.7654848E-01[ 0.347E-01, 0.118E+00]  d Ewald  = 0.7655631E-01-0.782E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.288122  see above
  kinetic energy EKIN   =        10.367146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.10 K)
  nose potential ES     =       -10.435410
  nose kinetic   EPS    =         0.003967
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352419 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5698
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        802.93        795.74

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.0618: real time    6.4568


--------------------------------------- Iteration   2524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1231
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.6008: real time    1.6013
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7767: real time    1.8198

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2200723E-01  (-0.1030456E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609836 magnetization 

  free energy =  -0.461266114972E+03  energy without entropy=  -0.461013960300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1104
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0712: real time    1.0716
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1081213E-04  (-0.1079841E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  0.7498

  free energy =  -0.461266125785E+03  energy without entropy=  -0.461013974536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0090: real time    1.0103
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1345: real time    1.1597

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1147982E-06  (-0.1806470E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609771 magnetization 

  free energy =  -0.461266125899E+03  energy without entropy=  -0.461013973727E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.62072  -627.04678  -629.32442    -0.26729     0.87741    -1.69651
  Hartree     4.25131     4.63902     3.50060    -0.39430    -0.41181    -1.26120
  E(xc)    -439.51310  -439.49990  -439.44985     0.04254     0.02488     0.02945
  Local      23.58543    22.66284    25.63409     1.64694     1.30951     3.37646
  n-local   377.30864   377.30864   377.30864     0.00000     0.00000     0.00000
  augment    17.14717    17.14717    17.14717     0.00000     0.00000     0.00000
  Kinetic   621.08348   621.51059   621.03353    -1.01496    -0.79751    -0.52479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33073     8.81009     7.93828     0.01294     1.00249    -0.07660
  in kB       2.92984     2.76636     2.49261     0.00406     0.31478    -0.02405
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     5.191       4.735       4.785       0.057       0.429       0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26612590 eV

  energy  without entropy=     -461.01397373  energy(sigma->0) =     -461.14004981
 
 d Force =-0.2199349E-01[-0.418E-01,-0.217E-02]  d Energy =-0.2199636E-01 0.287E-05
 d Force = 0.6481712E-01[ 0.228E-01, 0.107E+00]  d Ewald  = 0.6482424E-01-0.712E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2215


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.266126  see above
  kinetic energy EKIN   =        10.382362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.57 K)
  nose potential ES     =       -10.470095
  nose kinetic   EPS    =         0.001390
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352469 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6231
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6396.45 KBytes
  max/ min on nodes  :        803.16        795.27

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1603: real time    6.6211


--------------------------------------- Iteration   2525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1216
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5600: real time    1.5604
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7356: real time    1.7779

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2625678E-01  (-0.9474773E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609656 magnetization 

  free energy =  -0.461239869002E+03  energy without entropy=  -0.460987140375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0492: real time    1.0496
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2256: real time    1.2613

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5858740E-05  (-0.5857618E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972

  free energy =  -0.461239874861E+03  energy without entropy=  -0.460987147605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9522: real time    0.9525
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0748: real time    1.0941

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5296397E-07  (-0.1106900E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0609589 magnetization 

  free energy =  -0.461239874914E+03  energy without entropy=  -0.460987149113E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.56820  -627.13871  -629.33780    -0.19696     0.86452    -1.60140
  Hartree     4.21341     4.58150     3.51185    -0.37243    -0.39207    -1.25524
  E(xc)    -439.50807  -439.49853  -439.45501     0.04265     0.02541     0.02807
  Local      23.66188    22.78090    25.59853     1.59136     1.28970     3.33035
  n-local   377.30025   377.30025   377.30025     0.00000     0.00000     0.00000
  augment    17.14701    17.14701    17.14701     0.00000     0.00000     0.00000
  Kinetic   621.03750   621.51191   621.09282    -1.03035    -0.81057    -0.50317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37228     8.77283     7.94615     0.03427     0.97699    -0.00139
  in kB       2.94289     2.75466     2.49509     0.01076     0.30677    -0.00044
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.91 kB
  Total+kin.     5.203       4.722       4.791       0.062       0.426       0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23987491 eV

  energy  without entropy=     -460.98714911  energy(sigma->0) =     -461.11351201
 
 d Force =-0.2628879E-01[-0.461E-01,-0.649E-02]  d Energy =-0.2625099E-01-0.378E-04
 d Force = 0.5279000E-01[ 0.106E-01, 0.949E-01]  d Ewald  = 0.5279613E-01-0.613E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.239875  see above
  kinetic energy EKIN   =        10.374187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.32 K)
  nose potential ES     =       -10.486857
  nose kinetic   EPS    =         0.000131
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352413 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5720
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        802.85        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0176: real time    6.4291


--------------------------------------- Iteration   2526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1176
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.5197: real time    1.5201
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6951: real time    1.7342

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3026782E-01  (-0.9074195E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609638 magnetization 

  free energy =  -0.461209607039E+03  energy without entropy=  -0.460956300841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2748

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5431823E-05  (-0.5389569E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929

  free energy =  -0.461209612471E+03  energy without entropy=  -0.460956310862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8955: real time    0.8957
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0092: real time    1.0358

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6458322E-08  (-0.1107917E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0609673 magnetization 

  free energy =  -0.461209612478E+03  energy without entropy=  -0.460956308970E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.52154  -627.21113  -629.35282    -0.13087     0.84796    -1.49881
  Hartree     4.17698     4.53038     3.52309    -0.35021    -0.37148    -1.24259
  E(xc)    -439.50143  -439.49726  -439.46136     0.04252     0.02599     0.02658
  Local      23.73263    22.87942    25.56700     1.53232     1.26766     3.26589
  n-local   377.29678   377.29678   377.29678     0.00000     0.00000     0.00000
  augment    17.14709    17.14709    17.14709     0.00000     0.00000     0.00000
  Kinetic   620.99322   621.51962   621.15522    -1.04264    -0.82281    -0.48029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41224     8.75342     7.96352     0.05112     0.94731     0.07079
  in kB       2.95544     2.74857     2.50054     0.01605     0.29745     0.02223
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.91 kB
  Total+kin.     5.210       4.710       4.796       0.065       0.422       0.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20961248 eV

  energy  without entropy=     -460.95630897  energy(sigma->0) =     -461.08296072
 
 d Force =-0.3026890E-01[-0.500E-01,-0.105E-01]  d Energy =-0.3026244E-01-0.646E-05
 d Force = 0.4077016E-01[-0.134E-02, 0.829E-01]  d Ewald  = 0.4077551E-01-0.535E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.209612  see above
  kinetic energy EKIN   =        10.343136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.36 K)
  nose potential ES     =       -10.485897
  nose kinetic   EPS    =         0.000187
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352185 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5959
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        803.28        795.78

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9478: real time    6.3654


--------------------------------------- Iteration   2527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1278
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4500: real time    1.4502
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6264: real time    1.6748

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.3373264E-01  (-0.8771097E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0610009 magnetization 

  free energy =  -0.461175879827E+03  energy without entropy=  -0.460921992261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1146
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0612: real time    1.0615
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2701

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4240646E-05  (-0.4250384E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0610014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  0.8099

  free energy =  -0.461175884068E+03  energy without entropy=  -0.460921998321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1164
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8735: real time    0.8737
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0007: real time    1.0196

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1754142E-07  (-0.7723284E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0610014 magnetization 

  free energy =  -0.461175884085E+03  energy without entropy=  -0.460921999632E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.48215  -627.26257  -629.36981    -0.06953     0.82818    -1.39016
  Hartree     4.14260     4.48553     3.53374    -0.32769    -0.35022    -1.22356
  E(xc)    -439.49371  -439.49617  -439.46868     0.04223     0.02662     0.02501
  Local      23.79744    22.95812    25.54036     1.47008     1.24357     3.18413
  n-local   377.29968   377.29968   377.29968     0.00000     0.00000     0.00000
  augment    17.14741    17.14741    17.14741     0.00000     0.00000     0.00000
  Kinetic   620.95150   621.53244   621.22048    -1.05187    -0.83404    -0.45675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45129     8.75295     7.99169     0.06322     0.91411     0.13867
  in kB       2.96770     2.74842     2.50939     0.01985     0.28703     0.04354
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.90 kB
  Total+kin.     5.212       4.701       4.798       0.068       0.416       0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17588409 eV

  energy  without entropy=     -460.92199963  energy(sigma->0) =     -461.04894186
 
 d Force =-0.3372809E-01[-0.533E-01,-0.142E-01]  d Energy =-0.3372839E-01 0.305E-06
 d Force = 0.2903768E-01[-0.129E-01, 0.710E-01]  d Ewald  = 0.2904183E-01-0.415E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175884  see above
  kinetic energy EKIN   =        10.290654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.73 K)
  nose potential ES     =       -10.467980
  nose kinetic   EPS    =         0.001392
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351818 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5968
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.36        796.09

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8756: real time    6.2846


--------------------------------------- Iteration   2528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5641: real time    1.5644
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7398: real time    1.7758

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3650730E-01  (-0.9027577E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0610496 magnetization 

  free energy =  -0.461139376773E+03  energy without entropy=  -0.460884902411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1136
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0603: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2684

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5937016E-05  (-0.5918778E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0610458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6851
  0.6851

  free energy =  -0.461139382710E+03  energy without entropy=  -0.460884912861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8743: real time    0.8747
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0041: real time    1.0260

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1742137E-07  (-0.1087712E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0610458 magnetization 

  free energy =  -0.461139382727E+03  energy without entropy=  -0.460884911597E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3358
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.45143  -627.29191  -629.38907    -0.01343     0.80568    -1.27695
  Hartree     4.10980     4.44780     3.54404    -0.30502    -0.32829    -1.19865
  E(xc)    -439.48593  -439.49551  -439.47651     0.04186     0.02726     0.02336
  Local      23.85736    23.01573    25.51871     1.40510     1.21722     3.08646
  n-local   377.30827   377.30827   377.30827     0.00000     0.00000     0.00000
  augment    17.14784    17.14784    17.14784     0.00000     0.00000     0.00000
  Kinetic   620.91245   621.54997   621.28756    -1.05828    -0.84374    -0.43278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48688     8.77072     8.02935     0.07022     0.87813     0.20144
  in kB       2.97887     2.75400     2.52121     0.02205     0.27573     0.06325
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.90 kB
  Total+kin.     5.208       4.693       4.799       0.068       0.408       0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13938273 eV

  energy  without entropy=     -460.88491160  energy(sigma->0) =     -461.01214716
 
 d Force =-0.3651355E-01[-0.559E-01,-0.172E-01]  d Energy =-0.3650136E-01-0.122E-04
 d Force = 0.1787868E-01[-0.239E-01, 0.596E-01]  d Ewald  = 0.1788131E-01-0.263E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.139383  see above
  kinetic energy EKIN   =        10.218990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.50 K)
  nose potential ES     =       -10.434402
  nose kinetic   EPS    =         0.003449
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351345 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5829
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        803.36        795.74

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.9820: real time    6.3913


--------------------------------------- Iteration   2529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.4339: real time    1.4344
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6103: real time    1.6518

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.3861300E-01  (-0.8833594E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0610935 magnetization 

  free energy =  -0.461100769714E+03  energy without entropy=  -0.460845701166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1274
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0520: real time    1.0522
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2749

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3764063E-05  (-0.3771452E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0610995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  0.7786

  free energy =  -0.461100773478E+03  energy without entropy=  -0.460845704712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8307: real time    0.8312
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9577: real time    0.9766

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1089666E-07  (-0.6398214E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0610995 magnetization 

  free energy =  -0.461100773489E+03  energy without entropy=  -0.460845706408E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2965: real time    0.2967
    FORHAR:  cpu time    0.2283: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.43074  -627.29833  -629.41089     0.03693     0.78096    -1.16077
  Hartree     4.07892     4.41665     3.55349    -0.28230    -0.30583    -1.16818
  E(xc)    -439.47942  -439.49567  -439.48425     0.04144     0.02788     0.02165
  Local      23.91275    23.05289    25.50266     1.33779     1.18874     2.97423
  n-local   377.30592   377.30592   377.30592     0.00000     0.00000     0.00000
  augment    17.14837    17.14837    17.14837     0.00000     0.00000     0.00000
  Kinetic   620.87653   621.57086   621.35622    -1.06210    -0.85187    -0.40905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50083     8.78919     8.06002     0.07176     0.83987     0.25787
  in kB       2.98326     2.75980     2.53084     0.02253     0.26372     0.08097
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.89 kB
  Total+kin.     5.194       4.683       4.792       0.068       0.399       0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10077349 eV

  energy  without entropy=     -460.84570641  energy(sigma->0) =     -460.97323995
 
 d Force =-0.3860550E-01[-0.578E-01,-0.195E-01]  d Energy =-0.3860924E-01 0.374E-05
 d Force = 0.7554339E-02[-0.339E-01, 0.490E-01]  d Ewald  = 0.7555715E-02-0.138E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.100773  see above
  kinetic energy EKIN   =        10.130972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.76 K)
  nose potential ES     =       -10.386930
  nose kinetic   EPS    =         0.005973
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350758 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5741
    FEWALD:  cpu time    0.0240: real time    0.0252

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        803.63        795.27

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.8089: real time    6.1875


--------------------------------------- Iteration   2530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1189
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5373: real time    1.5379
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7136: real time    1.7523

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3992702E-01  (-0.9079818E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0611536 magnetization 

  free energy =  -0.461060846457E+03  energy without entropy=  -0.460805170189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1215
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0619: real time    1.0622
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2546: real time    1.2788

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4778680E-05  (-0.4741990E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0611602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936

  free energy =  -0.461060851236E+03  energy without entropy=  -0.460805176655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8539: real time    0.8542
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9682: real time    1.0013

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1273520E-07  (-0.9706735E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0611602 magnetization 

  free energy =  -0.461060851223E+03  energy without entropy=  -0.460805176356E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.42137  -627.28138  -629.43547     0.08107     0.75447    -1.04326
  Hartree     4.04950     4.39285     3.56226    -0.25959    -0.28291    -1.13269
  E(xc)    -439.47539  -439.49728  -439.49115     0.04101     0.02842     0.01991
  Local      23.96482    23.06887    25.49219     1.26861     1.15819     2.84902
  n-local   377.30776   377.30776   377.30776     0.00000     0.00000     0.00000
  augment    17.14894    17.14894    17.14894     0.00000     0.00000     0.00000
  Kinetic   620.84388   621.59435   621.42576    -1.06356    -0.85821    -0.38575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50665     8.82263     8.09879     0.06754     0.79995     0.30724
  in kB       2.98508     2.77030     2.54302     0.02121     0.25118     0.09647
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.88 kB
  Total+kin.     5.174       4.675       4.785       0.065       0.388       0.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06085122 eV

  energy  without entropy=     -460.80517636  energy(sigma->0) =     -460.93301379
 
 d Force =-0.3991996E-01[-0.588E-01,-0.210E-01]  d Energy =-0.3992227E-01 0.231E-05
 d Force =-0.1728869E-02[-0.428E-01, 0.393E-01]  d Ewald  =-0.1728926E-02 0.567E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.060851  see above
  kinetic energy EKIN   =        10.029942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.62 K)
  nose potential ES     =       -10.327734
  nose kinetic   EPS    =         0.008550
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350094 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5421
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.55        795.12

    ORTHCH:  cpu time    0.1032: real time    0.1032
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9226: real time    6.2778


--------------------------------------- Iteration   2531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0831: real time    1.0920
       DOS:  cpu time    0.0025: real time    0.0112
    CHARGE:  cpu time    0.0592: real time    0.0622
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.3200

 eigenvalue-minimisations  :   552
 total energy-change (2. order) : 0.4041752E-01  (-0.8911614E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0612119 magnetization 

  free energy =  -0.461020433711E+03  energy without entropy=  -0.460764139337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0721: real time    1.0762
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2957

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2251028E-05  (-0.2238482E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0612231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.6907

  free energy =  -0.461020435962E+03  energy without entropy=  -0.460764140165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1140
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.8411: real time    0.8419
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9621: real time    0.9847

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2448496E-07  (-0.4529349E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0612231 magnetization 

  free energy =  -0.461020435938E+03  energy without entropy=  -0.460764141751E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2958
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.42450  -627.24097  -629.46295     0.11854     0.72666    -0.92606
  Hartree     4.02167     4.37598     3.56985    -0.23701    -0.25967    -1.09284
  E(xc)    -439.47451  -439.50082  -439.49656     0.04054     0.02886     0.01819
  Local      24.01421    23.06454    25.48792     1.19812     1.12575     2.71281
  n-local   377.30795   377.30795   377.30795     0.00000     0.00000     0.00000
  augment    17.14952    17.14952    17.14952     0.00000     0.00000     0.00000
  Kinetic   620.81459   621.61942   621.49562    -1.06293    -0.86284    -0.36343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.49743     8.86413     8.13986     0.05728     0.75877     0.34867
  in kB       2.98219     2.78333     2.55591     0.01798     0.23825     0.10948
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.86 kB
  Total+kin.     5.147       4.668       4.775       0.061       0.377       0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02043594 eV

  energy  without entropy=     -460.76414175  energy(sigma->0) =     -460.89228884
 
 d Force =-0.4040905E-01[-0.590E-01,-0.218E-01]  d Energy =-0.4041529E-01 0.624E-05
 d Force =-0.9805999E-02[-0.504E-01, 0.308E-01]  d Ewald  =-0.9807407E-02 0.141E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.020436  see above
  kinetic energy EKIN   =         9.919586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.20 K)
  nose potential ES     =       -10.259308
  nose kinetic   EPS    =         0.010787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349371 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3772: real time    0.5379
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        803.48        795.78

    ORTHCH:  cpu time    0.1004: real time    0.1004
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.4549: real time    6.1909


--------------------------------------- Iteration   2532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8162: real time    0.8165
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    1.0320

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4013723E-01  (-0.8594944E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0612770 magnetization 

  free energy =  -0.460980298729E+03  energy without entropy=  -0.460723373445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.1396: real time    1.1401
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3272: real time    1.3488

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1656049E-05  (-0.1633723E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0612907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675

  free energy =  -0.460980300385E+03  energy without entropy=  -0.460723376431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8163: real time    0.8171
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9388: real time    0.9551

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4354342E-07  (-0.4430522E-07)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0612907 magnetization 

  free energy =  -0.460980300342E+03  energy without entropy=  -0.460723375837E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.44119  -627.17733  -629.49334     0.14895     0.69796    -0.81079
  Hartree     3.99495     4.36625     3.57651    -0.21472    -0.23627    -1.04914
  E(xc)    -439.47661  -439.50644  -439.50010     0.04004     0.02918     0.01653
  Local      24.06202    23.04023    25.48977     1.12697     1.09169     2.56726
  n-local   377.31450   377.31450   377.31450     0.00000     0.00000     0.00000
  augment    17.15011    17.15011    17.15011     0.00000     0.00000     0.00000
  Kinetic   620.78883   621.64516   621.56492    -1.06037    -0.86578    -0.34227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48112     8.92099     8.19088     0.04088     0.71679     0.38160
  in kB       2.97707     2.80119     2.57193     0.01284     0.22507     0.11982
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.85 kB
  Total+kin.     5.116       4.665       4.766       0.055       0.364       0.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98030034 eV

  energy  without entropy=     -460.72337584  energy(sigma->0) =     -460.85183809
 
 d Force =-0.4012066E-01[-0.585E-01,-0.217E-01]  d Energy =-0.4013560E-01 0.149E-04
 d Force =-0.1655860E-01[-0.566E-01, 0.235E-01]  d Ewald  =-0.1656120E-01 0.260E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.980300  see above
  kinetic energy EKIN   =         9.803697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.60 K)
  nose potential ES     =       -10.184373
  nose kinetic   EPS    =         0.012368
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348608 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3745: real time    0.5359
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.20        796.21

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.2400: real time    5.5756


--------------------------------------- Iteration   2533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8206: real time    0.8211
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.9966: real time    1.0373

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.3899922E-01  (-0.8180214E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0613468 magnetization 

  free energy =  -0.460941301167E+03  energy without entropy=  -0.460683738665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.1611: real time    1.1616
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3434: real time    1.3670

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.1717058E-05  (-0.1704463E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0613615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706

  free energy =  -0.460941302884E+03  energy without entropy=  -0.460683739606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8052: real time    0.8055
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9306: real time    0.9501

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1745093E-07  (-0.3462039E-07)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0613615 magnetization 

  free energy =  -0.460941302866E+03  energy without entropy=  -0.460683740226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.47232  -627.09105  -629.52659     0.17192     0.66875    -0.69899
  Hartree     3.96940     4.36313     3.58172    -0.19284    -0.21279    -1.00222
  E(xc)    -439.48081  -439.51377  -439.50187     0.03945     0.02939     0.01497
  Local      24.10878    22.99718    25.49845     1.05577     1.05622     2.41439
  n-local   377.31787   377.31787   377.31787     0.00000     0.00000     0.00000
  augment    17.15071    17.15071    17.15071     0.00000     0.00000     0.00000
  Kinetic   620.76680   621.67052   621.63278    -1.05611    -0.86731    -0.32266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44894     8.98310     8.24158     0.01819     0.67426     0.40549
  in kB       2.96696     2.82069     2.58785     0.00571     0.21172     0.12732
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.83 kB
  Total+kin.     5.079       4.664       4.756       0.048       0.351       0.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94130287 eV

  energy  without entropy=     -460.68374023  energy(sigma->0) =     -460.81252155
 
 d Force =-0.3900319E-01[-0.571E-01,-0.209E-01]  d Energy =-0.3899748E-01-0.571E-05
 d Force =-0.2190206E-01[-0.615E-01, 0.176E-01]  d Ewald  =-0.2190576E-01 0.370E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.941303  see above
  kinetic energy EKIN   =         9.686148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.94 K)
  nose potential ES     =       -10.105788
  nose kinetic   EPS    =         0.013085
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347858 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3748: real time    0.5438
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        802.85        796.29

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.2485: real time    5.6029


--------------------------------------- Iteration   2534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.1506: real time    1.1509
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3264: real time    1.3654

 eigenvalue-minimisations  :   604
 total energy-change (2. order) : 0.3704762E-01  (-0.8192449E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0614201 magnetization 

  free energy =  -0.460904255267E+03  energy without entropy=  -0.460646053078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0687: real time    1.0691
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2229053E-05  (-0.2207658E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0614338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6318
  0.6318

  free energy =  -0.460904257497E+03  energy without entropy=  -0.460646055757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8380: real time    0.8382
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9651: real time    0.9834

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3512787E-07  (-0.5660882E-07)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0614338 magnetization 

  free energy =  -0.460904257461E+03  energy without entropy=  -0.460646055774E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.51862  -626.98302  -629.56249     0.18712     0.63938    -0.59213
  Hartree     3.94446     4.36677     3.58601    -0.17156    -0.18938    -0.95272
  E(xc)    -439.48599  -439.52200  -439.50236     0.03879     0.02950     0.01349
  Local      24.15564    22.93590    25.51366     0.98521     1.01959     2.25618
  n-local   377.31772   377.31772   377.31772     0.00000     0.00000     0.00000
  augment    17.15130    17.15130    17.15130     0.00000     0.00000     0.00000
  Kinetic   620.74864   621.69484   621.69813    -1.05018    -0.86756    -0.30467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40164     9.05002     8.29047    -0.01061     0.63153     0.42015
  in kB       2.95211     2.84170     2.60320    -0.00333     0.19830     0.13193
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.82 kB
  Total+kin.     5.038       4.664       4.744       0.038       0.337       0.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90425746 eV

  energy  without entropy=     -460.64605577  energy(sigma->0) =     -460.77515662
 
 d Force =-0.3703593E-01[-0.549E-01,-0.192E-01]  d Energy =-0.3704541E-01 0.947E-05
 d Force =-0.2582474E-01[-0.648E-01, 0.132E-01]  d Ewald  =-0.2582976E-01 0.501E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.904257  see above
  kinetic energy EKIN   =         9.570742
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.36 K)
  nose potential ES     =       -10.026454
  nose kinetic   EPS    =         0.012860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347110 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3743: real time    0.6153
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        802.89        796.76

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.5634: real time    5.9938


--------------------------------------- Iteration   2535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1220
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4657: real time    1.4662
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6414: real time    1.6849

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.3429661E-01  (-0.8666834E-04)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0614907 magnetization 

  free energy =  -0.460869960884E+03  energy without entropy=  -0.460611130202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1208
    SETDIJ:  cpu time    0.0259: real time    0.0335
     EDDAV:  cpu time    1.0581: real time    1.0585
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2793

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3215977E-05  (-0.3217036E-05)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0615038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  0.7075

  free energy =  -0.460869964100E+03  energy without entropy=  -0.460611132291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8263: real time    0.8268
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9519: real time    0.9714

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1247736E-07  (-0.5960255E-07)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0615038 magnetization 

  free energy =  -0.460869964112E+03  energy without entropy=  -0.460611132762E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58062  -626.85437  -629.60078     0.19431     0.61014    -0.49153
  Hartree     3.92029     4.37654     3.58860    -0.15098    -0.16613    -0.90122
  E(xc)    -439.49134  -439.53023  -439.50234     0.03802     0.02955     0.01205
  Local      24.20295    22.85780    25.53636     0.91592     0.98205     2.09462
  n-local   377.32297   377.32297   377.32297     0.00000     0.00000     0.00000
  augment    17.15187    17.15187    17.15187     0.00000     0.00000     0.00000
  Kinetic   620.73416   621.71742   621.76015    -1.04278    -0.86686    -0.28853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34879     9.13051     8.34534    -0.04550     0.58875     0.42539
  in kB       2.93551     2.86698     2.62043    -0.01429     0.18487     0.13357
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.80 kB
  Total+kin.     4.995       4.670       4.735       0.027       0.323       0.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86996411 eV

  energy  without entropy=     -460.61113276  energy(sigma->0) =     -460.74054844
 
 d Force =-0.3429816E-01[-0.518E-01,-0.168E-01]  d Energy =-0.3429335E-01-0.481E-05
 d Force =-0.2836172E-01[-0.669E-01, 0.101E-01]  d Ewald  =-0.2836775E-01 0.603E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.869964  see above
  kinetic energy EKIN   =         9.461020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.95 K)
  nose potential ES     =        -9.949219
  nose kinetic   EPS    =         0.011749
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346413 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3750: real time    0.6315
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.24        797.11

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.8156: real time    6.2795


--------------------------------------- Iteration   2536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4684: real time    1.4688
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6438: real time    1.6833

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3083003E-01  (-0.9787002E-04)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0615552 magnetization 

  free energy =  -0.460839134069E+03  energy without entropy=  -0.460579695508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0545: real time    1.0549
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2699

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3731549E-05  (-0.3696890E-05)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0615668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.5708

  free energy =  -0.460839137801E+03  energy without entropy=  -0.460579696673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8435: real time    0.8439
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9633: real time    0.9877

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.2747493E-07  (-0.8103962E-07)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0615668 magnetization 

  free energy =  -0.460839137774E+03  energy without entropy=  -0.460579697571E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.65864  -626.70650  -629.64102     0.19328     0.58128    -0.39840
  Hartree     3.89621     4.39235     3.59039    -0.13129    -0.14320    -0.84837
  E(xc)    -439.49656  -439.53770  -439.50251     0.03718     0.02957     0.01063
  Local      24.25195    22.76382    25.56569     0.84860     0.94392     1.93175
  n-local   377.32229   377.32229   377.32229     0.00000     0.00000     0.00000
  augment    17.15238    17.15238    17.15238     0.00000     0.00000     0.00000
  Kinetic   620.72332   621.73764   621.81779    -1.03380    -0.86545    -0.27428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27944     9.21278     8.39350    -0.08603     0.54612     0.42132
  in kB       2.91374     2.89281     2.63555    -0.02701     0.17148     0.13230
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.78 kB
  Total+kin.     4.949       4.679       4.725       0.015       0.309       0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83913777 eV

  energy  without entropy=     -460.57969757  energy(sigma->0) =     -460.70941767
 
 d Force =-0.3082695E-01[-0.481E-01,-0.136E-01]  d Energy =-0.3082634E-01-0.609E-06
 d Force =-0.2958570E-01[-0.676E-01, 0.844E-02]  d Ewald  =-0.2959276E-01 0.706E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.839138  see above
  kinetic energy EKIN   =         9.360231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.82 K)
  nose potential ES     =        -9.876789
  nose kinetic   EPS    =         0.009925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345771 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3753: real time    0.6287
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        803.16        796.91

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.8427: real time    6.2902


--------------------------------------- Iteration   2537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5471: real time    1.5475
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7231: real time    1.7652

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2672127E-01  (-0.1022506E-03)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0616058 magnetization 

  free energy =  -0.460812416530E+03  energy without entropy=  -0.460552403876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1252
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0716: real time    1.0719
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2664: real time    1.2916

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4390016E-05  (-0.4407844E-05)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0616187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7389
  0.7389

  free energy =  -0.460812420920E+03  energy without entropy=  -0.460552407144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8079: real time    0.8081
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9351: real time    0.9524

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.2802972E-07  (-0.6514252E-07)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0616187 magnetization 

  free energy =  -0.460812420948E+03  energy without entropy=  -0.460552407312E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1248: real time    0.1249
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.75284  -626.54099  -629.68273     0.18389     0.55301    -0.31380
  Hartree     3.87259     4.41363     3.59031    -0.11263    -0.12067    -0.79471
  E(xc)    -439.50174  -439.54403  -439.50332     0.03627     0.02959     0.00929
  Local      24.30281    22.65548    25.60264     0.78388     0.90543     1.76952
  n-local   377.31973   377.31973   377.31973     0.00000     0.00000     0.00000
  augment    17.15276    17.15276    17.15276     0.00000     0.00000     0.00000
  Kinetic   620.71595   621.75483   621.87037    -1.02335    -0.86368    -0.26211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19777     9.29993     8.43827    -0.13193     0.50368     0.40819
  in kB       2.88810     2.92017     2.64961    -0.04143     0.15816     0.12817
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.77 kB
  Total+kin.     4.901       4.692       4.716       0.000       0.294       0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81242095 eV

  energy  without entropy=     -460.55240731  energy(sigma->0) =     -460.68241413
 
 d Force =-0.2672664E-01[-0.438E-01,-0.967E-02]  d Energy =-0.2671683E-01-0.982E-05
 d Force =-0.2960734E-01[-0.672E-01, 0.798E-02]  d Ewald  =-0.2961503E-01 0.769E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.812421  see above
  kinetic energy EKIN   =         9.271210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.05 K)
  nose potential ES     =        -9.811652
  nose kinetic   EPS    =         0.007650
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345213 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.6430
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        803.48        796.37

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9118: real time    6.3634


--------------------------------------- Iteration   2538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5407: real time    1.5410
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7165: real time    1.7540

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2207557E-01  (-0.1033123E-03)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0616471 magnetization 

  free energy =  -0.460790345354E+03  energy without entropy=  -0.460529810348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1205
    SETDIJ:  cpu time    0.0259: real time    0.0279
     EDDAV:  cpu time    1.0486: real time    1.0503
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2428: real time    1.2650

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5378904E-05  (-0.5319329E-05)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0616565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5247
  0.5247

  free energy =  -0.460790350733E+03  energy without entropy=  -0.460529812236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    0.8798: real time    0.8803
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0097: real time    1.0288

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.2806019E-07  (-0.1129882E-06)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0616565 magnetization 

  free energy =  -0.460790350705E+03  energy without entropy=  -0.460529814316E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3361: real time    0.3364
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.86313  -626.35959  -629.72527     0.16607     0.52549    -0.23862
  Hartree     3.84868     4.44019     3.58961    -0.09516    -0.09878    -0.74090
  E(xc)    -439.50711  -439.54926  -439.50487     0.03529     0.02964     0.00811
  Local      24.35675    22.53405    25.64565     0.72240     0.86698     1.60991
  n-local   377.31271   377.31271   377.31271     0.00000     0.00000     0.00000
  augment    17.15302    17.15302    17.15302     0.00000     0.00000     0.00000
  Kinetic   620.71189   621.76846   621.91721    -1.01121    -0.86182    -0.25197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10132     9.38810     8.47658    -0.18261     0.46152     0.38654
  in kB       2.85781     2.94786     2.66164    -0.05734     0.14492     0.12137
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.76 kB
  Total+kin.     4.851       4.708       4.708      -0.015       0.279       0.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79035070 eV

  energy  without entropy=     -460.52981432  energy(sigma->0) =     -460.66008251
 
 d Force =-0.2208486E-01[-0.389E-01,-0.524E-02]  d Energy =-0.2207024E-01-0.146E-04
 d Force =-0.2857008E-01[-0.658E-01, 0.863E-02]  d Ewald  =-0.2857796E-01 0.788E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1990


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.790351  see above
  kinetic energy EKIN   =         9.196365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.73 K)
  nose potential ES     =        -9.756006
  nose kinetic   EPS    =         0.005239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344753 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3814: real time    0.6219
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        803.59        795.94

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9701: real time    6.3939


--------------------------------------- Iteration   2539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1223
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5177: real time    1.5179
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6935: real time    1.7355

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1702130E-01  (-0.1002973E-03)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0616730 magnetization 

  free energy =  -0.460773329437E+03  energy without entropy=  -0.460512336275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2564: real time    1.2760

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5151352E-05  (-0.5146038E-05)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0616813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6857
  0.6857

  free energy =  -0.460773334588E+03  energy without entropy=  -0.460512342785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1077: real time    0.1238
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8635: real time    0.8644
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.9996: real time    1.0196

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3180412E-07  (-0.8483734E-07)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0616813 magnetization 

  free energy =  -0.460773334620E+03  energy without entropy=  -0.460512341537E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.98923  -626.16417  -629.76792     0.13980     0.49884    -0.17355
  Hartree     3.82494     4.47137     3.58716    -0.07904    -0.07759    -0.68747
  E(xc)    -439.51266  -439.55371  -439.50696     0.03423     0.02972     0.00717
  Local      24.41361    22.40136    25.69549     0.66480     0.82880     1.45482
  n-local   377.30497   377.30497   377.30497     0.00000     0.00000     0.00000
  augment    17.15316    17.15316    17.15316     0.00000     0.00000     0.00000
  Kinetic   620.71098   621.77786   621.95796    -0.99743    -0.86012    -0.24400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99427     9.47934     8.51236    -0.23764     0.41965     0.35696
  in kB       2.82420     2.97651     2.67288    -0.07462     0.13177     0.11209
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.74 kB
  Total+kin.     4.800       4.729       4.702      -0.032       0.264       0.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77333462 eV

  energy  without entropy=     -460.51234154  energy(sigma->0) =     -460.64283808
 
 d Force =-0.1700102E-01[-0.337E-01,-0.313E-03]  d Energy =-0.1701608E-01 0.151E-04
 d Force =-0.2665368E-01[-0.635E-01, 0.102E-01]  d Ewald  =-0.2666268E-01 0.900E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.773335  see above
  kinetic energy EKIN   =         9.137650
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.90 K)
  nose potential ES     =        -9.711697
  nose kinetic   EPS    =         0.003015
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344366 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3812: real time    0.6052
    FEWALD:  cpu time    0.0236: real time    0.0243

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        803.75        796.48

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9428: real time    6.3555


--------------------------------------- Iteration   2540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5073: real time    1.5078
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6824: real time    1.7286

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1161878E-01  (-0.9324300E-04)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0616822 magnetization 

  free energy =  -0.460761715807E+03  energy without entropy=  -0.460500348779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1200: real time    0.1398
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0590: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2716: real time    1.2924

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4541371E-05  (-0.4504841E-05)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0616865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5639
  0.5639

  free energy =  -0.460761720349E+03  energy without entropy=  -0.460500350762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1271
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    0.8741: real time    0.8761
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0038: real time    1.0362

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.1105582E-07  (-0.9657123E-07)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0616865 magnetization 

  free energy =  -0.460761720337E+03  energy without entropy=  -0.460500353454E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.13064  -625.95672  -629.80990     0.10515     0.47315    -0.11916
  Hartree     3.80075     4.50691     3.58428    -0.06448    -0.05731    -0.63495
  E(xc)    -439.51812  -439.55788  -439.50932     0.03315     0.02983     0.00645
  Local      24.47416    22.25886    25.75026     0.61172     0.79120     1.30601
  n-local   377.29722   377.29722   377.29722     0.00000     0.00000     0.00000
  augment    17.15313    17.15313    17.15313     0.00000     0.00000     0.00000
  Kinetic   620.71321   621.78247   621.99224    -0.98182    -0.85878    -0.23820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87823     9.57250     8.54642    -0.29629     0.37809     0.32014
  in kB       2.78776     3.00576     2.68357    -0.09303     0.11872     0.10052
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.73 kB
  Total+kin.     4.750       4.754       4.698      -0.049       0.249       0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76172034 eV

  energy  without entropy=     -460.50035345  energy(sigma->0) =     -460.63103690
 
 d Force =-0.1162211E-01[-0.282E-01, 0.496E-02]  d Energy =-0.1161428E-01-0.783E-05
 d Force =-0.2405151E-01[-0.607E-01, 0.126E-01]  d Ewald  =-0.2406061E-01 0.911E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.761720  see above
  kinetic energy EKIN   =         9.096507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.62 K)
  nose potential ES     =        -9.680174
  nose kinetic   EPS    =         0.001271
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344117 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.6139
    FEWALD:  cpu time    0.0239: real time    0.0249

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        804.30        796.02

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9405: real time    6.4004


--------------------------------------- Iteration   2541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.3687: real time    1.3692
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.5442: real time    1.5850

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.6103143E-02  (-0.1028406E-03)
 number of electron     249.9999967 magnetization 
 augmentation part        2.0616753 magnetization 

  free energy =  -0.460755617205E+03  energy without entropy=  -0.460493972078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1207: real time    0.1736
    SETDIJ:  cpu time    0.0265: real time    0.0275
     EDDAV:  cpu time    1.0366: real time    1.0374
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.3071

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3419808E-05  (-0.3400173E-05)
 number of electron     249.9999967 magnetization 
 augmentation part        2.0616791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.460755620625E+03  energy without entropy=  -0.460493977743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8412: real time    0.8415
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9717: real time    0.9922

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.9138148E-08  (-0.6570443E-07)
 number of electron     249.9999967 magnetization 
 augmentation part        2.0616791 magnetization 

  free energy =  -0.460755620634E+03  energy without entropy=  -0.460493975557E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.28662  -625.73930  -629.85036     0.06222     0.44846    -0.07580
  Hartree     3.77668     4.54628     3.58008    -0.05160    -0.03800    -0.58378
  E(xc)    -439.52299  -439.56209  -439.51168     0.03209     0.02996     0.00591
  Local      24.53783    22.10831    25.81023     0.56369     0.75433     1.16514
  n-local   377.28190   377.28190   377.28190     0.00000     0.00000     0.00000
  augment    17.15300    17.15300    17.15300     0.00000     0.00000     0.00000
  Kinetic   620.71869   621.78178   622.02001    -0.96432    -0.85790    -0.23467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74700     9.65839     8.57169    -0.35793     0.33684     0.27680
  in kB       2.74655     3.03273     2.69151    -0.11239     0.10577     0.08691
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.73 kB
  Total+kin.     4.699       4.781       4.696      -0.068       0.234       0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75562063 eV

  energy  without entropy=     -460.49397556  energy(sigma->0) =     -460.62479810
 
 d Force =-0.6085120E-02[-0.226E-01, 0.104E-01]  d Energy =-0.6099703E-02 0.146E-04
 d Force =-0.2097397E-01[-0.574E-01, 0.155E-01]  d Ewald  =-0.2098342E-01 0.945E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.755621  see above
  kinetic energy EKIN   =         9.073878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.92 K)
  nose potential ES     =        -9.662454
  nose kinetic   EPS    =         0.000233
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343964 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6162
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        804.88        795.51

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.7539: real time    6.2131


--------------------------------------- Iteration   2542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4629: real time    1.4632
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6395: real time    1.6788

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.5400555E-03  (-0.8253824E-04)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0616608 magnetization 

  free energy =  -0.460755080570E+03  energy without entropy=  -0.460493268997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1949: real time    0.3085
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0497: real time    1.0500
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3369: real time    1.4519

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3351312E-05  (-0.3323747E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0616604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473

  free energy =  -0.460755083921E+03  energy without entropy=  -0.460493267718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1183: real time    0.1335
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8234: real time    0.8239
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9700: real time    0.9859

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1748049E-07  (-0.7496909E-07)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0616604 magnetization 

  free energy =  -0.460755083904E+03  energy without entropy=  -0.460493272071E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45624  -625.51401  -629.88838     0.01121     0.42480    -0.04364
  Hartree     3.75206     4.58914     3.57586    -0.04057    -0.01977    -0.53449
  E(xc)    -439.52686  -439.56644  -439.51393     0.03108     0.03004     0.00549
  Local      24.60519    21.95113    25.87340     0.52125     0.71837     1.03381
  n-local   377.26855   377.26855   377.26855     0.00000     0.00000     0.00000
  augment    17.15277    17.15277    17.15277     0.00000     0.00000     0.00000
  Kinetic   620.72743   621.77569   622.04095    -0.94478    -0.85764    -0.23337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61142     9.74534     8.59773    -0.42182     0.29579     0.22780
  in kB       2.70398     3.06003     2.69968    -0.13245     0.09288     0.07153
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.72 kB
  Total+kin.     4.650       4.813       4.698      -0.087       0.220       0.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75508390 eV

  energy  without entropy=     -460.49327207  energy(sigma->0) =     -460.62417799
 
 d Force =-0.5260254E-03[-0.171E-01, 0.160E-01]  d Energy =-0.5367308E-03 0.107E-04
 d Force =-0.1764089E-01[-0.540E-01, 0.187E-01]  d Ewald  =-0.1765042E-01 0.953E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2198


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.755084  see above
  kinetic energy EKIN   =         9.070208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.81 K)
  nose potential ES     =        -9.659094
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343938 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6198
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        804.73        795.51

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1873: real time    6.7315


--------------------------------------- Iteration   2543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5460: real time    1.5462
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7213: real time    1.7579

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.5013507E-02  (-0.8388332E-04)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0616337 magnetization 

  free energy =  -0.460760097428E+03  energy without entropy=  -0.460498235406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1200
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0618: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2426: real time    1.2766

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6441997E-05  (-0.6433734E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0616240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.6502

  free energy =  -0.460760103870E+03  energy without entropy=  -0.460498247755E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1091
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9961: real time    0.9966
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1237: real time    1.1359

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.6229493E-07  (-0.1263221E-06)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0616240 magnetization 

  free energy =  -0.460760103933E+03  energy without entropy=  -0.460498243441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.63833  -625.28299  -629.92302    -0.04764     0.40218    -0.02271
  Hartree     3.72783     4.63495     3.57060    -0.03157    -0.00283    -0.48741
  E(xc)    -439.52951  -439.57073  -439.51607     0.03011     0.03002     0.00519
  Local      24.67499    21.78890    25.94011     0.48496     0.68362     0.91340
  n-local   377.25157   377.25157   377.25157     0.00000     0.00000     0.00000
  augment    17.15242    17.15242    17.15242     0.00000     0.00000     0.00000
  Kinetic   620.73958   621.76397   622.05482    -0.92322    -0.85792    -0.23437
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46705     9.82660     8.61894    -0.48737     0.25506     0.17409
  in kB       2.65865     3.08555     2.70634    -0.15303     0.08009     0.05466
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.72 kB
  Total+kin.     4.602       4.846       4.703      -0.107       0.205       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76010393 eV

  energy  without entropy=     -460.49824344  energy(sigma->0) =     -460.62917369
 
 d Force = 0.5025325E-02[-0.114E-01, 0.215E-01]  d Energy = 0.5020029E-02 0.530E-05
 d Force =-0.1427430E-01[-0.507E-01, 0.221E-01]  d Ewald  =-0.1428418E-01 0.989E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.760104  see above
  kinetic energy EKIN   =         9.085557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.28 K)
  nose potential ES     =        -9.670185
  nose kinetic   EPS    =         0.000689
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344042 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.6105
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        803.63        795.62

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0921: real time    6.5257


--------------------------------------- Iteration   2544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4205: real time    1.4207
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5960: real time    1.6353

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1039322E-01  (-0.8883484E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0615738 magnetization 

  free energy =  -0.460770497095E+03  energy without entropy=  -0.460508715950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1158
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0486: real time    1.0490
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2279: real time    1.2591

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3292118E-05  (-0.3271783E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0615669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822

  free energy =  -0.460770500387E+03  energy without entropy=  -0.460508713838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8081: real time    0.8084
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9338: real time    0.9519

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1179160E-08  (-0.6301973E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0615669 magnetization 

  free energy =  -0.460770500386E+03  energy without entropy=  -0.460508718836E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.83152  -625.04839  -629.95331    -0.11404     0.38057    -0.01284
  Hartree     3.70303     4.68341     3.56620    -0.02478     0.01278    -0.44299
  E(xc)    -439.53100  -439.57452  -439.51805     0.02916     0.02989     0.00499
  Local      24.74792    21.62280    26.00762     0.45532     0.65019     0.80518
  n-local   377.22287   377.22287   377.22287     0.00000     0.00000     0.00000
  augment    17.15192    17.15192    17.15192     0.00000     0.00000     0.00000
  Kinetic   620.75507   621.74718   622.06119    -0.89956    -0.85884    -0.23757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.30679     9.89379     8.62695    -0.55389     0.21458     0.11676
  in kB       2.60833     3.10665     2.70886    -0.17392     0.06738     0.03666
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.71 kB
  Total+kin.     4.553       4.880       4.708      -0.126       0.191       0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77050039 eV

  energy  without entropy=     -460.50871884  energy(sigma->0) =     -460.63960961
 
 d Force = 0.1039137E-01[-0.622E-02, 0.270E-01]  d Energy = 0.1039645E-01-0.508E-05
 d Force =-0.1110984E-01[-0.476E-01, 0.254E-01]  d Ewald  =-0.1111941E-01 0.957E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.770500  see above
  kinetic energy EKIN   =         9.119454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.34 K)
  nose potential ES     =        -9.695348
  nose kinetic   EPS    =         0.002118
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344276 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5617
    FEWALD:  cpu time    0.0243: real time    0.0247

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        803.79        794.96

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.7476: real time    6.1397


--------------------------------------- Iteration   2545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5121: real time    1.5128
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6873: real time    1.7274

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1542085E-01  (-0.1004146E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0615047 magnetization 

  free energy =  -0.460785921238E+03  energy without entropy=  -0.460524345339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0505: real time    1.0512
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2398: real time    1.2595

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4119488E-05  (-0.4109616E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0614990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6857
  0.6857

  free energy =  -0.460785925358E+03  energy without entropy=  -0.460524355830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8531: real time    0.8535
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9764: real time    0.9948

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1743592E-07  (-0.7195601E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0614990 magnetization 

  free energy =  -0.460785925375E+03  energy without entropy=  -0.460524350962E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0634
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.03425  -624.81232  -629.97827    -0.18761     0.35994    -0.01368
  Hartree     3.67899     4.73404     3.56129    -0.02029     0.02690    -0.40155
  E(xc)    -439.53157  -439.57727  -439.51969     0.02818     0.02970     0.00490
  Local      24.82216    21.45422    26.07648     0.43276     0.61831     0.71021
  n-local   377.20009   377.20009   377.20009     0.00000     0.00000     0.00000
  augment    17.15134    17.15134    17.15134     0.00000     0.00000     0.00000
  Kinetic   620.77406   621.72552   622.06025    -0.87397    -0.86023    -0.24297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.14934     9.96413     8.64000    -0.62094     0.17463     0.05691
  in kB       2.55889     3.12873     2.71295    -0.19497     0.05483     0.01787
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.71 kB
  Total+kin.     4.508       4.919       4.718      -0.146       0.177       0.189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78592538 eV

  energy  without entropy=     -460.52435096  energy(sigma->0) =     -460.65513817
 
 d Force = 0.1541586E-01[-0.126E-02, 0.321E-01]  d Energy = 0.1542499E-01-0.913E-05
 d Force =-0.8365522E-02[-0.450E-01, 0.283E-01]  d Ewald  =-0.8375529E-02 0.100E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.785925  see above
  kinetic energy EKIN   =         9.170914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.94 K)
  nose potential ES     =        -9.733747
  nose kinetic   EPS    =         0.004131
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344627 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5840
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6396.21 KBytes
  max/ min on nodes  :        802.93        794.57

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.8909: real time    6.2715


--------------------------------------- Iteration   2546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4226: real time    1.4231
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5982: real time    1.6380

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2008443E-01  (-0.1051321E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614333 magnetization 

  free energy =  -0.460806009793E+03  energy without entropy=  -0.460544775487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0503: real time    1.0508
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2343: real time    1.2589

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3193530E-05  (-0.3172384E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6740
  0.6740

  free energy =  -0.460806012986E+03  energy without entropy=  -0.460544771704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1091
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8409: real time    0.8413
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9631: real time    0.9795

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1278704E-07  (-0.6948306E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0614221 magnetization 

  free energy =  -0.460806012974E+03  energy without entropy=  -0.460544777848E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2968
    FORHAR:  cpu time    0.2273: real time    0.2354
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0077
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.24472  -624.57690  -629.99694    -0.26795     0.34028    -0.02474
  Hartree     3.65484     4.78652     3.55784    -0.01826     0.03937    -0.36338
  E(xc)    -439.53160  -439.57862  -439.52063     0.02719     0.02950     0.00492
  Local      24.89804    21.28436    26.14370     0.41772     0.58818     0.62935
  n-local   377.17008   377.17008   377.17008     0.00000     0.00000     0.00000
  augment    17.15070    17.15070    17.15070     0.00000     0.00000     0.00000
  Kinetic   620.79663   621.69971   622.05171    -0.84662    -0.86211    -0.25040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98246    10.02435     8.64496    -0.68791     0.13523    -0.00425
  in kB       2.50649     3.14764     2.71451    -0.21600     0.04246    -0.00134
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.72 kB
  Total+kin.     4.463       4.958       4.729      -0.166       0.164       0.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80601297 eV

  energy  without entropy=     -460.54477785  energy(sigma->0) =     -460.67539541
 
 d Force = 0.2008118E-01[ 0.328E-02, 0.369E-01]  d Energy = 0.2008760E-01-0.642E-05
 d Force =-0.6246215E-02[-0.432E-01, 0.307E-01]  d Ewald  =-0.6255985E-02 0.977E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1445: real time    0.4910


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0607

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.806013  see above
  kinetic energy EKIN   =         9.238581
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.04 K)
  nose potential ES     =        -9.784111
  nose kinetic   EPS    =         0.006464
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345079 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.6365
    FEWALD:  cpu time    0.0239: real time    0.0282

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        801.80        795.86

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7783: real time    6.6356


--------------------------------------- Iteration   2547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1353
    SETDIJ:  cpu time    0.0262: real time    0.0353
     EDDAV:  cpu time    1.5011: real time    1.5255
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6769: real time    1.7654

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2422453E-01  (-0.1058664E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613507 magnetization 

  free energy =  -0.460830237514E+03  energy without entropy=  -0.460569459752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1099
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0483: real time    1.0486
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2381: real time    1.2523

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4451605E-05  (-0.4428025E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.460830241966E+03  energy without entropy=  -0.460569472096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8287: real time    0.8291
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9477: real time    0.9804

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1043236E-07  (-0.7988945E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0613383 magnetization 

  free energy =  -0.460830241976E+03  energy without entropy=  -0.460569465962E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.46102  -624.34419  -630.00840    -0.35457     0.32153    -0.04537
  Hartree     3.63202     4.84027     3.55462    -0.01883     0.05008    -0.32869
  E(xc)    -439.53139  -439.57841  -439.52045     0.02620     0.02932     0.00512
  Local      24.97341    21.11471    26.20944     0.41053     0.55999     0.56318
  n-local   377.14532   377.14532   377.14532     0.00000     0.00000     0.00000
  augment    17.15000    17.15000    17.15000     0.00000     0.00000     0.00000
  Kinetic   620.82288   621.67003   622.03604    -0.81767    -0.86422    -0.25980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.81974    10.08624     8.65507    -0.75434     0.09670    -0.06556
  in kB       2.45539     3.16707     2.71769    -0.23686     0.03036    -0.02059
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.72 kB
  Total+kin.     4.422       5.001       4.746      -0.186       0.151       0.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83024198 eV

  energy  without entropy=     -460.56946596  energy(sigma->0) =     -460.69985397
 
 d Force = 0.2425162E-01[ 0.727E-02, 0.412E-01]  d Energy = 0.2422900E-01 0.226E-04
 d Force =-0.4948193E-02[-0.422E-01, 0.323E-01]  d Ewald  =-0.4957761E-02 0.957E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.830242  see above
  kinetic energy EKIN   =         9.320612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.59 K)
  nose potential ES     =        -9.844771
  nose kinetic   EPS    =         0.008807
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345594 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5839
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.91 KBytes
  max/ min on nodes  :        801.68        796.13

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8479: real time    6.4760


--------------------------------------- Iteration   2548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1209
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5360: real time    1.5363
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7122: real time    1.7525

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2784804E-01  (-0.1067820E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0612585 magnetization 

  free energy =  -0.460858090006E+03  energy without entropy=  -0.460597891024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0580: real time    1.0582
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0604: real time    0.0609
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2477: real time    1.2655

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4137714E-05  (-0.4121534E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0612423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626

  free energy =  -0.460858094143E+03  energy without entropy=  -0.460597888352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8416: real time    0.8418
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9660: real time    0.9835

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.9873020E-08  (-0.7462753E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0612423 magnetization 

  free energy =  -0.460858094153E+03  energy without entropy=  -0.460597894779E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.68102  -624.11617  -630.01176    -0.44696     0.30370    -0.07479
  Hartree     3.60968     4.89509     3.55374    -0.02210     0.05896    -0.29772
  E(xc)    -439.53108  -439.57673  -439.51893     0.02524     0.02912     0.00553
  Local      25.04827    20.94628    26.27050     0.41142     0.53389     0.51212
  n-local   377.11462   377.11462   377.11462     0.00000     0.00000     0.00000
  augment    17.14919    17.14919    17.14919     0.00000     0.00000     0.00000
  Kinetic   620.85272   621.63754   622.01294    -0.78739    -0.86660    -0.27098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65089    10.13831     8.65880    -0.81978     0.05906    -0.12583
  in kB       2.40237     3.18343     2.71886    -0.25741     0.01854    -0.03951
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.73 kB
  Total+kin.     4.382       5.043       4.764      -0.205       0.139       0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85809415 eV

  energy  without entropy=     -460.59789478  energy(sigma->0) =     -460.72799447
 
 d Force = 0.2783692E-01[ 0.107E-01, 0.450E-01]  d Energy = 0.2785218E-01-0.153E-04
 d Force =-0.4651791E-02[-0.423E-01, 0.330E-01]  d Ewald  =-0.4660957E-02 0.917E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.858094  see above
  kinetic energy EKIN   =         9.414725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.51 K)
  nose potential ES     =        -9.913702
  nose kinetic   EPS    =         0.010847
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346224 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5726
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        801.64        796.37

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9178: real time    6.2838


--------------------------------------- Iteration   2549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.4377: real time    1.4381
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6139: real time    1.6572

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.3074440E-01  (-0.1105090E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0611557 magnetization 

  free energy =  -0.460888838543E+03  energy without entropy=  -0.460629311155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1238
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0600: real time    1.0604
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2558: real time    1.2789

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3590608E-05  (-0.3565617E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0611379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6020

  free energy =  -0.460888842134E+03  energy without entropy=  -0.460629322258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8062: real time    0.8064
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9307: real time    0.9491

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1440549E-07  (-0.6760502E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0611379 magnetization 

  free energy =  -0.460888842148E+03  energy without entropy=  -0.460629316693E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.90246  -623.89476  -630.00622    -0.54456     0.28673    -0.11205
  Hartree     3.58937     4.95035     3.55403    -0.02813     0.06593    -0.27056
  E(xc)    -439.53064  -439.57381  -439.51619     0.02434     0.02885     0.00619
  Local      25.11998    20.78048    26.32709     0.42054     0.51007     0.47631
  n-local   377.08529   377.08529   377.08529     0.00000     0.00000     0.00000
  augment    17.14831    17.14831    17.14831     0.00000     0.00000     0.00000
  Kinetic   620.88639   621.60301   621.98269    -0.75599    -0.86898    -0.28379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48474    10.18736     8.66351    -0.88381     0.02261    -0.18391
  in kB       2.35020     3.19883     2.72034    -0.27752     0.00710    -0.05775
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.74 kB
  Total+kin.     4.345       5.087       4.784      -0.223       0.127       0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88884215 eV

  energy  without entropy=     -460.62931669  energy(sigma->0) =     -460.75907942
 
 d Force = 0.3074967E-01[ 0.133E-01, 0.482E-01]  d Energy = 0.3074800E-01 0.167E-05
 d Force =-0.5501855E-02[-0.435E-01, 0.325E-01]  d Ewald  =-0.5511016E-02 0.916E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.888842  see above
  kinetic energy EKIN   =         9.518222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.73 K)
  nose potential ES     =        -9.988581
  nose kinetic   EPS    =         0.012304
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346897 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5532
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        802.38        797.62

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.7827: real time    6.1665


--------------------------------------- Iteration   2550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4079: real time    1.4085
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5838: real time    1.6233

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.3282848E-01  (-0.1145662E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0610505 magnetization 

  free energy =  -0.460921670619E+03  energy without entropy=  -0.460662905607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1105
    SETDIJ:  cpu time    0.0264: real time    0.0274
     EDDAV:  cpu time    1.0616: real time    1.0621
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3451742E-05  (-0.3421986E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0610308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181

  free energy =  -0.460921674070E+03  energy without entropy=  -0.460662901603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8241: real time    0.8243
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9389: real time    0.9694

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.1201215E-07  (-0.7124866E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0610308 magnetization 

  free energy =  -0.460921674082E+03  energy without entropy=  -0.460662908207E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1232: real time    0.1232
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.12297  -623.68179  -629.99105    -0.64680     0.27065    -0.15612
  Hartree     3.57038     5.00600     3.55742    -0.03707     0.07085    -0.24729
  E(xc)    -439.52993  -439.57003  -439.51281     0.02348     0.02850     0.00709
  Local      25.18814    20.61802    26.37624     0.43805     0.48882     0.45560
  n-local   377.06069   377.06069   377.06069     0.00000     0.00000     0.00000
  augment    17.14740    17.14740    17.14740     0.00000     0.00000     0.00000
  Kinetic   620.92404   621.56778   621.94522    -0.72384    -0.87133    -0.29805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32627    10.23658     8.67163    -0.94618    -0.01251    -0.23877
  in kB       2.30044     3.21428     2.72289    -0.29710    -0.00393    -0.07497
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.75 kB
  Total+kin.     4.311       5.133       4.808      -0.241       0.117       0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92167408 eV

  energy  without entropy=     -460.66290821  energy(sigma->0) =     -460.79229114
 
 d Force = 0.3284286E-01[ 0.151E-01, 0.506E-01]  d Energy = 0.3283193E-01 0.109E-04
 d Force =-0.7626307E-02[-0.461E-01, 0.309E-01]  d Ewald  =-0.7635259E-02 0.895E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2171


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.921674  see above
  kinetic energy EKIN   =         9.627958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.14 K)
  nose potential ES     =       -10.066854
  nose kinetic   EPS    =         0.012971
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347600 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5990
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        802.97        797.66

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.7486: real time    6.1719


--------------------------------------- Iteration   2551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0285: real time    0.0291
     EDDAV:  cpu time    1.4850: real time    1.4856
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6634: real time    1.7036

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.3408428E-01  (-0.1052881E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609434 magnetization 

  free energy =  -0.460955758355E+03  energy without entropy=  -0.460697811208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0718: real time    1.0723
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2867

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4054384E-05  (-0.4030929E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6221
  0.6221

  free energy =  -0.460955762409E+03  energy without entropy=  -0.460697823153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1126
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8077: real time    0.8081
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.9241: real time    0.9494

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1800345E-07  (-0.7839502E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609237 magnetization 

  free energy =  -0.460955762427E+03  energy without entropy=  -0.460697817222E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.34008  -623.47897  -629.96563    -0.75305     0.25543    -0.20585
  Hartree     3.55414     5.06144     3.56296    -0.04889     0.07368    -0.22793
  E(xc)    -439.52876  -439.56578  -439.50954     0.02264     0.02806     0.00821
  Local      25.25015    20.46015    26.41794     0.46384     0.47027     0.44971
  n-local   377.03968   377.03968   377.03968     0.00000     0.00000     0.00000
  augment    17.14647    17.14647    17.14647     0.00000     0.00000     0.00000
  Kinetic   620.96558   621.53297   621.90095    -0.69118    -0.87337    -0.31355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.17568    10.28447     8.68133    -1.00664    -0.04592    -0.28942
  in kB       2.25316     3.22932     2.72593    -0.31609    -0.01442    -0.09088
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.76 kB
  Total+kin.     4.281       5.179       4.833      -0.258       0.106       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95576243 eV

  energy  without entropy=     -460.69781722  energy(sigma->0) =     -460.82678982
 
 d Force = 0.3409209E-01[ 0.161E-01, 0.520E-01]  d Energy = 0.3408834E-01 0.375E-05
 d Force =-0.1110207E-01[-0.501E-01, 0.279E-01]  d Ewald  =-0.1111114E-01 0.907E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.955762  see above
  kinetic energy EKIN   =         9.740507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.63 K)
  nose potential ES     =       -10.145814
  nose kinetic   EPS    =         0.012742
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348328 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5544
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.19        797.89

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8317: real time    6.2056


--------------------------------------- Iteration   2552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5508: real time    1.5514
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7267: real time    1.7664

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3447795E-01  (-0.1048919E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0608401 magnetization 

  free energy =  -0.460990240362E+03  energy without entropy=  -0.460733163144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1105
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0476: real time    1.0481
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2267: real time    1.2532

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4967250E-05  (-0.4945953E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0608205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087

  free energy =  -0.460990245329E+03  energy without entropy=  -0.460733159871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8779: real time    0.8787
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9981: real time    1.0211

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3632249E-07  (-0.9193438E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0608205 magnetization 

  free energy =  -0.460990245365E+03  energy without entropy=  -0.460733166875E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.55131  -623.28791  -629.92948    -0.86268     0.24114    -0.25999
  Hartree     3.54000     5.11665     3.57244    -0.06367     0.07435    -0.21244
  E(xc)    -439.52695  -439.56150  -439.50701     0.02181     0.02757     0.00949
  Local      25.30553    20.30750    26.44934     0.49794     0.45462     0.45796
  n-local   377.00822   377.00822   377.00822     0.00000     0.00000     0.00000
  augment    17.14557    17.14557    17.14557     0.00000     0.00000     0.00000
  Kinetic   621.01074   621.50016   621.84999    -0.65843    -0.87503    -0.33004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.02031    10.31719     8.67757    -1.06503    -0.07735    -0.33501
  in kB       2.20437     3.23959     2.72475    -0.33442    -0.02429    -0.10519
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.77 kB
  Total+kin.     4.249       5.221       4.854      -0.275       0.097       0.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99024537 eV

  energy  without entropy=     -460.73316687  energy(sigma->0) =     -460.86170612
 
 d Force = 0.3449427E-01[ 0.162E-01, 0.527E-01]  d Energy = 0.3448294E-01 0.113E-04
 d Force =-0.1596368E-01[-0.555E-01, 0.235E-01]  d Ewald  =-0.1597274E-01 0.906E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.990245  see above
  kinetic energy EKIN   =         9.852253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.10 K)
  nose potential ES     =       -10.222684
  nose kinetic   EPS    =         0.011634
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349042 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5486
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        801.91        797.89

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9367: real time    6.3057


--------------------------------------- Iteration   2553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5923: real time    1.5925
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7683: real time    1.8076

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3405204E-01  (-0.1062981E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0607405 magnetization 

  free energy =  -0.461024297370E+03  energy without entropy=  -0.460768102101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0826: real time    1.0830
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2702: real time    1.2941

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7822964E-05  (-0.7815451E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0607215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.461024305193E+03  energy without entropy=  -0.460768117770E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1086
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0522: real time    1.0524
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1741: real time    1.1893

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8951429E-07  (-0.1489841E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0607215 magnetization 

  free energy =  -0.461024305283E+03  energy without entropy=  -0.460768111633E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.75417  -623.11009  -629.88224    -0.97504     0.22781    -0.31726
  Hartree     3.52955     5.17089     3.58485    -0.08134     0.07281    -0.20069
  E(xc)    -439.52442  -439.55763  -439.50534     0.02100     0.02709     0.01091
  Local      25.35154    20.16143    26.47048     0.53998     0.44204     0.47955
  n-local   376.98087   376.98087   376.98087     0.00000     0.00000     0.00000
  augment    17.14473    17.14473    17.14473     0.00000     0.00000     0.00000
  Kinetic   621.05925   621.47039   621.79314    -0.62572    -0.87600    -0.34728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.87586    10.34910     8.67499    -1.12112    -0.10625    -0.37477
  in kB       2.15902     3.24961     2.72394    -0.35203    -0.03336    -0.11768
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.79 kB
  Total+kin.     4.220       5.261       4.876      -0.291       0.089       0.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02430528 eV

  energy  without entropy=     -460.76811163  energy(sigma->0) =     -460.89620846
 
 d Force = 0.3405072E-01[ 0.156E-01, 0.525E-01]  d Energy = 0.3405992E-01-0.920E-05
 d Force =-0.2220107E-01[-0.622E-01, 0.178E-01]  d Ewald  =-0.2221004E-01 0.897E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.024305  see above
  kinetic energy EKIN   =         9.959475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.44 K)
  nose potential ES     =       -10.294705
  nose kinetic   EPS    =         0.009787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349749 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5677
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        802.27        796.56

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.2031: real time    6.5871


--------------------------------------- Iteration   2554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5623: real time    1.5626
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7376: real time    1.7784

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3284009E-01  (-0.1044463E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606517 magnetization 

  free energy =  -0.461057145285E+03  energy without entropy=  -0.460801840092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1084
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0465: real time    1.0469
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2314: real time    1.2511

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7136111E-05  (-0.7114973E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  0.6141

  free energy =  -0.461057152421E+03  energy without entropy=  -0.460801839519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1068
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8787: real time    0.8791
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0026: real time    1.0152

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4787216E-07  (-0.1212592E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0606290 magnetization 

  free energy =  -0.461057152469E+03  energy without entropy=  -0.460801846220E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3354: real time    0.3358
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.94620  -622.94685  -629.82369    -1.08948     0.21551    -0.37632
  Hartree     3.52188     5.22420     3.60216    -0.10186     0.06901    -0.19264
  E(xc)    -439.52119  -439.55463  -439.50415     0.02028     0.02664     0.01240
  Local      25.38815    20.02244    26.47826     0.58964     0.43281     0.51352
  n-local   376.95440   376.95440   376.95440     0.00000     0.00000     0.00000
  augment    17.14396    17.14396    17.14396     0.00000     0.00000     0.00000
  Kinetic   621.11045   621.44513   621.73093    -0.59346    -0.87631    -0.36497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.73995    10.37715     8.67039    -1.17487    -0.13235    -0.40801
  in kB       2.11634     3.25842     2.72250    -0.36891    -0.04156    -0.12811
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.80 kB
  Total+kin.     4.193       5.299       4.896      -0.306       0.081       0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05715247 eV

  energy  without entropy=     -460.80184622  energy(sigma->0) =     -460.92949934
 
 d Force = 0.3284184E-01[ 0.141E-01, 0.515E-01]  d Energy = 0.3284719E-01-0.534E-05
 d Force =-0.2975051E-01[-0.702E-01, 0.107E-01]  d Ewald  =-0.2975950E-01 0.899E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.057152  see above
  kinetic energy EKIN   =        10.058537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.51 K)
  nose potential ES     =       -10.359235
  nose kinetic   EPS    =         0.007449
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350401 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5552
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        803.28        796.88

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9608: real time    6.3200


--------------------------------------- Iteration   2555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5531: real time    1.5534
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7286: real time    1.7706

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3089709E-01  (-0.1055355E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0605640 magnetization 

  free energy =  -0.461088049506E+03  energy without entropy=  -0.460833603783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0390: real time    1.0394
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2282: real time    1.2485

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7937429E-05  (-0.7915630E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0605411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.6075

  free energy =  -0.461088057444E+03  energy without entropy=  -0.460833619326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9254: real time    0.9256
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0525: real time    1.0694

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6610253E-07  (-0.1327828E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0605411 magnetization 

  free energy =  -0.461088057510E+03  energy without entropy=  -0.460833613672E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.12505  -622.79938  -629.75379    -1.20536     0.20431    -0.43582
  Hartree     3.51861     5.27595     3.62310    -0.12513     0.06288    -0.18795
  E(xc)    -439.51752  -439.55286  -439.50273     0.01970     0.02624     0.01393
  Local      25.41277    19.89164    26.47310     0.64637     0.42714     0.55845
  n-local   376.93945   376.93945   376.93945     0.00000     0.00000     0.00000
  augment    17.14322    17.14322    17.14322     0.00000     0.00000     0.00000
  Kinetic   621.16385   621.42548   621.66400    -0.56164    -0.87573    -0.38289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.62384    10.41201     8.67486    -1.22606    -0.15515    -0.43430
  in kB       2.07988     3.26937     2.72390    -0.38498    -0.04872    -0.13637
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.81 kB
  Total+kin.     4.170       5.335       4.917      -0.320       0.075       0.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08805751 eV

  energy  without entropy=     -460.83361367  energy(sigma->0) =     -460.96083559
 
 d Force = 0.3089717E-01[ 0.120E-01, 0.498E-01]  d Energy = 0.3090504E-01-0.787E-05
 d Force =-0.3850800E-01[-0.793E-01, 0.232E-02]  d Ewald  =-0.3851736E-01 0.936E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2195


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088058  see above
  kinetic energy EKIN   =        10.145952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.23 K)
  nose potential ES     =       -10.413827
  nose kinetic   EPS    =         0.004949
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350984 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5682
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        803.12        797.42

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9998: real time    6.3901


--------------------------------------- Iteration   2556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5272: real time    1.5274
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7023: real time    1.7446

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2817706E-01  (-0.1014406E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0604865 magnetization 

  free energy =  -0.461116234508E+03  energy without entropy=  -0.460862617247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0847: real time    1.0849
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.2936

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4957517E-05  (-0.4920479E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0604691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5794
  0.5794

  free energy =  -0.461116239465E+03  energy without entropy=  -0.460862613371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9297: real time    0.9300
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0481: real time    1.0723

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8815277E-08  (-0.9525973E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0604691 magnetization 

  free energy =  -0.461116239474E+03  energy without entropy=  -0.460862620442E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -630.28853  -622.66869  -629.67268    -1.32208     0.19431    -0.49446
  Hartree     3.51899     5.32627     3.64938    -0.15111     0.05441    -0.18636
  E(xc)    -439.51377  -439.55252  -439.50055     0.01925     0.02591     0.01547
  Local      25.42544    19.76932    26.45244     0.70970     0.42535     0.61287
  n-local   376.92477   376.92477   376.92477     0.00000     0.00000     0.00000
  augment    17.14263    17.14263    17.14263     0.00000     0.00000     0.00000
  Kinetic   621.21875   621.41292   621.59317    -0.53055    -0.87437    -0.40084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.51679    10.44321     8.67766    -1.27479    -0.17438    -0.45332
  in kB       2.04627     3.27916     2.72478    -0.40028    -0.05476    -0.14234
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.82 kB
  Total+kin.     4.147       5.368       4.935      -0.333       0.070       0.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11623947 eV

  energy  without entropy=     -460.86262044  energy(sigma->0) =     -460.98942996
 
 d Force = 0.2817956E-01[ 0.900E-02, 0.474E-01]  d Energy = 0.2818196E-01-0.240E-05
 d Force =-0.4831526E-01[-0.895E-01,-0.715E-02]  d Ewald  =-0.4832487E-01 0.961E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2103


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.116239  see above
  kinetic energy EKIN   =        10.218444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.48 K)
  nose potential ES     =       -10.456328
  nose kinetic   EPS    =         0.002656
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351468 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5662
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        803.48        797.66

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0190: real time    6.4119


--------------------------------------- Iteration   2557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5110: real time    1.5114
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6862: real time    1.7270

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2478124E-01  (-0.1060647E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0604395 magnetization 

  free energy =  -0.461141020703E+03  energy without entropy=  -0.460888164578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1172
    SETDIJ:  cpu time    0.0269: real time    0.0272
     EDDAV:  cpu time    1.0729: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2647: real time    1.2844

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5182222E-05  (-0.5145361E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0604237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031

  free energy =  -0.461141025885E+03  energy without entropy=  -0.460888178446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8353: real time    0.8356
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9620: real time    0.9797

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.7755261E-08  (-0.1070124E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0604237 magnetization 

  free energy =  -0.461141025893E+03  energy without entropy=  -0.460888171948E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -630.43463  -622.55563  -629.58066    -1.43905     0.18560    -0.55097
  Hartree     3.52425     5.37461     3.68000    -0.17959     0.04371    -0.18760
  E(xc)    -439.51050  -439.55357  -439.49756     0.01888     0.02565     0.01700
  Local      25.42425    19.65626    26.41685     0.77887     0.42752     0.67531
  n-local   376.91405   376.91405   376.91405     0.00000     0.00000     0.00000
  augment    17.14225    17.14225    17.14225     0.00000     0.00000     0.00000
  Kinetic   621.27459   621.40863   621.51904    -0.50011    -0.87215    -0.41857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.42278    10.47512     8.68248    -1.32099    -0.18966    -0.46484
  in kB       2.01675     3.28918     2.72629    -0.41479    -0.05955    -0.14596
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.82 kB
  Total+kin.     4.125       5.396       4.951      -0.345       0.066       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14102589 eV

  energy  without entropy=     -460.88817195  energy(sigma->0) =     -461.01459892
 
 d Force = 0.2478665E-01[ 0.548E-02, 0.441E-01]  d Energy = 0.2478642E-01 0.231E-06
 d Force =-0.5897403E-01[-0.100E+00,-0.176E-01]  d Ewald  =-0.5898450E-01 0.105E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.141026  see above
  kinetic energy EKIN   =        10.273209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.18 K)
  nose potential ES     =       -10.484947
  nose kinetic   EPS    =         0.000927
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351837 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5722
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        803.75        797.42

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9063: real time    6.2823


--------------------------------------- Iteration   2558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5516: real time    1.5520
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7288: real time    1.7666

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2100922E-01  (-0.1242706E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0604114 magnetization 

  free energy =  -0.461162035101E+03  energy without entropy=  -0.460909879253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0497: real time    1.0505
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2622

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9870349E-05  (-0.9855306E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5989
  0.5989

  free energy =  -0.461162044972E+03  energy without entropy=  -0.460909880445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9516: real time    0.9518
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0792: real time    1.0959

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7285689E-07  (-0.1580438E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603920 magnetization 

  free energy =  -0.461162045044E+03  energy without entropy=  -0.460909887686E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -630.56159  -622.46086  -629.47823    -1.55571     0.17826    -0.60415
  Hartree     3.53359     5.42105     3.71629    -0.21034     0.03081    -0.19137
  E(xc)    -439.50835  -439.55570  -439.49424     0.01854     0.02545     0.01849
  Local      25.40965    19.55247    26.36463     0.85313     0.43387     0.74404
  n-local   376.90258   376.90258   376.90258     0.00000     0.00000     0.00000
  augment    17.14199    17.14199    17.14199     0.00000     0.00000     0.00000
  Kinetic   621.33044   621.41369   621.44196    -0.47052    -0.86931    -0.43596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.33682    10.50373     8.68349    -1.36489    -0.20092    -0.46896
  in kB       1.98976     3.29817     2.72661    -0.42858    -0.06309    -0.14725
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.83 kB
  Total+kin.     4.102       5.419       4.962      -0.357       0.062       0.062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16204504 eV

  energy  without entropy=     -460.90988769  energy(sigma->0) =     -461.03596637
 
 d Force = 0.2098804E-01[ 0.165E-02, 0.403E-01]  d Energy = 0.2101915E-01-0.311E-04
 d Force =-0.7023777E-01[-0.112E+00,-0.287E-01]  d Ewald  =-0.7024859E-01 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.162045  see above
  kinetic energy EKIN   =        10.308206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.27 K)
  nose potential ES     =       -10.498335
  nose kinetic   EPS    =         0.000060
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352114 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5855
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.79        797.62

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0452: real time    6.4291


--------------------------------------- Iteration   2559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0269: real time    0.0274
     EDDAV:  cpu time    1.5968: real time    1.5971
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7733: real time    1.8105

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1683483E-01  (-0.1195706E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603900 magnetization 

  free energy =  -0.461178879802E+03  energy without entropy=  -0.460927335047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2433: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7837738E-05  (-0.7819081E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528

  free energy =  -0.461178887639E+03  energy without entropy=  -0.460927349513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1080
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9637: real time    0.9648
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0863: real time    1.1017

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4285948E-07  (-0.1279295E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603745 magnetization 

  free energy =  -0.461178887682E+03  energy without entropy=  -0.460927344416E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3357: real time    0.3361
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.66797  -622.38483  -629.36602    -1.67156     0.17238    -0.65294
  Hartree     3.54802     5.46480     3.75710    -0.24313     0.01578    -0.19733
  E(xc)    -439.50785  -439.55830  -439.49133     0.01819     0.02525     0.01992
  Local      25.38027    19.45888    26.29682     0.93161     0.44451     0.81742
  n-local   376.90514   376.90514   376.90514     0.00000     0.00000     0.00000
  augment    17.14185    17.14185    17.14185     0.00000     0.00000     0.00000
  Kinetic   621.38554   621.42866   621.36247    -0.44150    -0.86583    -0.45284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.27350    10.54469     8.69453    -1.40639    -0.20790    -0.46577
  in kB       1.96988     3.31103     2.73008    -0.44161    -0.06528    -0.14625
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.83 kB
  Total+kin.     4.083       5.440       4.972      -0.367       0.060       0.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17888768 eV

  energy  without entropy=     -460.92734442  energy(sigma->0) =     -461.05311605
 
 d Force = 0.1684624E-01[-0.260E-02, 0.363E-01]  d Energy = 0.1684264E-01 0.361E-05
 d Force =-0.8184099E-01[-0.123E+00,-0.402E-01]  d Ewald  =-0.8185268E-01 0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.178888  see above
  kinetic energy EKIN   =        10.322043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.70 K)
  nose potential ES     =       -10.495629
  nose kinetic   EPS    =         0.000251
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352223 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5576
    FEWALD:  cpu time    0.0243: real time    0.0247

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        804.02        797.77

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0932: real time    6.4630


--------------------------------------- Iteration   2560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5752: real time    1.5757
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7514: real time    1.7909

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1241828E-01  (-0.1154695E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603840 magnetization 

  free energy =  -0.461191305920E+03  energy without entropy=  -0.460940296429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0608: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7987669E-05  (-0.7961569E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5959
  0.5959

  free energy =  -0.461191313908E+03  energy without entropy=  -0.460940294594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9666: real time    0.9668
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0962: real time    1.1156

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5846050E-07  (-0.1515951E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603746 magnetization 

  free energy =  -0.461191313966E+03  energy without entropy=  -0.460940301893E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0642
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2279: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -630.75261  -622.32785  -629.24486    -1.78614     0.16803    -0.69639
  Hartree     3.56663     5.50620     3.80379    -0.27775    -0.00124    -0.20499
  E(xc)    -439.50925  -439.56065  -439.48933     0.01778     0.02503     0.02132
  Local      25.33702    19.37508    26.21212     1.01346     0.45960     0.89349
  n-local   376.91252   376.91252   376.91252     0.00000     0.00000     0.00000
  augment    17.14184    17.14184    17.14184     0.00000     0.00000     0.00000
  Kinetic   621.43906   621.45456   621.28100    -0.41308    -0.86212    -0.46907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.22372    10.59022     8.70558    -1.44573    -0.21070    -0.45563
  in kB       1.95424     3.32532     2.73355    -0.45396    -0.06616    -0.14307
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.83 kB
  Total+kin.     4.065       5.457       4.977      -0.377       0.059       0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19131397 eV

  energy  without entropy=     -460.94030189  energy(sigma->0) =     -461.06580793
 
 d Force = 0.1243010E-01[-0.702E-02, 0.319E-01]  d Energy = 0.1242628E-01 0.382E-05
 d Force =-0.9349701E-01[-0.135E+00,-0.519E-01]  d Ewald  =-0.9350909E-01 0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.191314  see above
  kinetic energy EKIN   =        10.314046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.45 K)
  nose potential ES     =       -10.476486
  nose kinetic   EPS    =         0.001561
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352193 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5660
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.61 KBytes
  max/ min on nodes  :        804.45        798.40

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0882: real time    6.4646


--------------------------------------- Iteration   2561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1220
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5197: real time    1.5199
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0595: real time    0.0616
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6962: real time    1.7412

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.7911214E-02  (-0.1087450E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0604015 magnetization 

  free energy =  -0.461199225122E+03  energy without entropy=  -0.460948654114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0741: real time    1.0744
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6582570E-05  (-0.6566606E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  0.6903

  free energy =  -0.461199231704E+03  energy without entropy=  -0.460948665391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9247: real time    0.9251
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0469: real time    1.0662

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.4199956E-07  (-0.1239889E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0603956 magnetization 

  free energy =  -0.461199231746E+03  energy without entropy=  -0.460948661383E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3357
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.81473  -622.28997  -629.11569    -1.89903     0.16526    -0.73372
  Hartree     3.59017     5.54451     3.85505    -0.31387    -0.02015    -0.21403
  E(xc)    -439.51246  -439.56209  -439.48820     0.01729     0.02473     0.02273
  Local      25.27923    19.30185    26.11211     1.09763     0.47915     0.97056
  n-local   376.92069   376.92069   376.92069     0.00000     0.00000     0.00000
  augment    17.14201    17.14201    17.14201     0.00000     0.00000     0.00000
  Kinetic   621.49011   621.49155   621.19807    -0.38481    -0.85812    -0.48453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.18353    10.63706     8.71254    -1.48280    -0.20913    -0.43898
  in kB       1.94162     3.34003     2.73573    -0.46560    -0.06567    -0.13784
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.83 kB
  Total+kin.     4.045       5.469       4.977      -0.386       0.059       0.049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19923175 eV

  energy  without entropy=     -460.94866138  energy(sigma->0) =     -461.07394656
 
 d Force = 0.7924160E-02[-0.115E-01, 0.273E-01]  d Energy = 0.7917780E-02 0.638E-05
 d Force =-0.1049106E+00[-0.146E+00,-0.635E-01]  d Ewald  =-0.1049238E+00 0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1976


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.199232  see above
  kinetic energy EKIN   =        10.284407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.53 K)
  nose potential ES     =       -10.441105
  nose kinetic   EPS    =         0.003908
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352022 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5515
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6405.27 KBytes
  max/ min on nodes  :        803.59        798.52

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9832: real time    6.3514


--------------------------------------- Iteration   2562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5924: real time    1.5927
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7681: real time    1.8072

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3486996E-02  (-0.9882067E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0604404 magnetization 

  free energy =  -0.461202718700E+03  energy without entropy=  -0.460952510675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0961: real time    1.0971
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2851: real time    1.3152

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8751495E-05  (-0.8745715E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0604371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930

  free energy =  -0.461202727451E+03  energy without entropy=  -0.460952510785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1124
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0307: real time    1.0309
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1548: real time    1.1717

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.6571463E-07  (-0.1620382E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0604371 magnetization 

  free energy =  -0.461202727517E+03  energy without entropy=  -0.460952518205E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0650
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -630.85389  -622.27112  -628.97959    -2.00988     0.16406    -0.76430
  Hartree     3.61773     5.58022     3.91196    -0.35119    -0.04078    -0.22398
  E(xc)    -439.51706  -439.56232  -439.48740     0.01671     0.02435     0.02418
  Local      25.20816    19.23852    25.99610     1.18315     0.50322     1.04676
  n-local   376.93487   376.93487   376.93487     0.00000     0.00000     0.00000
  augment    17.14236    17.14236    17.14236     0.00000     0.00000     0.00000
  Kinetic   621.53817   621.54010   621.11390    -0.35672    -0.85427    -0.49909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.15885    10.69114     8.72070    -1.51793    -0.20342    -0.41643
  in kB       1.93388     3.35701     2.73830    -0.47663    -0.06387    -0.13076
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.83 kB
  Total+kin.     4.027       5.478       4.973      -0.394       0.060       0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20272752 eV

  energy  without entropy=     -460.95251820  energy(sigma->0) =     -461.07762286
 
 d Force = 0.3491466E-02[-0.158E-01, 0.228E-01]  d Energy = 0.3495771E-02-0.430E-05
 d Force =-0.1157757E+00[-0.157E+00,-0.746E-01]  d Ewald  =-0.1157898E+00 0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.202728  see above
  kinetic energy EKIN   =        10.234142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.97 K)
  nose potential ES     =       -10.390216
  nose kinetic   EPS    =         0.007071
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351731 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5393
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6406.13 KBytes
  max/ min on nodes  :        803.91        799.38

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.2014: real time    6.5400


--------------------------------------- Iteration   2563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5719: real time    1.5721
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7467: real time    1.7862

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6872353E-03  (-0.9999263E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0605005 magnetization 

  free energy =  -0.461202040216E+03  energy without entropy=  -0.460952110479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1116
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0609: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1048205E-04  (-0.1046543E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0604964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.461202050698E+03  energy without entropy=  -0.460952122723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0511: real time    1.0512
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1720: real time    1.1887

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7552171E-07  (-0.1930679E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0604964 magnetization 

  free energy =  -0.461202050774E+03  energy without entropy=  -0.460952120518E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3361: real time    0.3363
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.86999  -622.27104  -628.83773    -2.11835     0.16441    -0.78769
  Hartree     3.64973     5.61281     3.97299    -0.38946    -0.06301    -0.23455
  E(xc)    -439.52239  -439.56153  -439.48634     0.01611     0.02389     0.02564
  Local      25.12380    19.18572    25.86604     1.26900     0.53167     1.12060
  n-local   376.95408   376.95408   376.95408     0.00000     0.00000     0.00000
  augment    17.14284    17.14284    17.14284     0.00000     0.00000     0.00000
  Kinetic   621.58236   621.59952   621.02930    -0.32820    -0.85056    -0.51267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.14894    10.75091     8.72969    -1.55089    -0.19361    -0.38867
  in kB       1.93076     3.37578     2.74112    -0.48698    -0.06079    -0.12204
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.82 kB
  Total+kin.     4.011       5.483       4.965      -0.402       0.062       0.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20205077 eV

  energy  without entropy=     -460.95212052  energy(sigma->0) =     -461.07708565
 
 d Force =-0.6827151E-03[-0.198E-01, 0.184E-01]  d Energy =-0.6767434E-03-0.597E-05
 d Force =-0.1258198E+00[-0.167E+00,-0.850E-01]  d Ewald  =-0.1258346E+00 0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.202051  see above
  kinetic energy EKIN   =        10.165071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.82 K)
  nose potential ES     =       -10.325060
  nose kinetic   EPS    =         0.010718
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351322 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3787: real time    0.5386
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6406.33 KBytes
  max/ min on nodes  :        803.67        799.41

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.1532: real time    6.5049


--------------------------------------- Iteration   2564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0288
     EDDAV:  cpu time    1.5951: real time    1.5955
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0060: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.7723: real time    1.8124

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4503266E-02  (-0.1008053E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0605646 magnetization 

  free energy =  -0.461197547432E+03  energy without entropy=  -0.460947829167E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1163
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0493: real time    1.0497
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2611

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1353695E-04  (-0.1352958E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0605672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6401
  0.6401

  free energy =  -0.461197560969E+03  energy without entropy=  -0.460947833845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.9560: real time    0.9562
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0686: real time    1.0972

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1151607E-06  (-0.2180310E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0605672 magnetization 

  free energy =  -0.461197561085E+03  energy without entropy=  -0.460947841207E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0683
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.86331  -622.28929  -628.69134    -2.22418     0.16623    -0.80365
  Hartree     3.68526     5.64232     4.03929    -0.42830    -0.08665    -0.24524
  E(xc)    -439.52782  -439.56042  -439.48473     0.01553     0.02341     0.02705
  Local      25.02769    19.14342    25.72139     1.35409     0.56442     1.19042
  n-local   376.97654   376.97654   376.97654     0.00000     0.00000     0.00000
  augment    17.14341    17.14341    17.14341     0.00000     0.00000     0.00000
  Kinetic   621.62193   621.66930   620.94466    -0.29912    -0.84740    -0.52521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.15220    10.81378     8.73772    -1.58198    -0.17998    -0.35663
  in kB       1.93179     3.39552     2.74364    -0.49674    -0.05651    -0.11198
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.81 kB
  Total+kin.     3.995       5.484       4.954      -0.408       0.065       0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19756108 eV

  energy  without entropy=     -460.94784121  energy(sigma->0) =     -461.07270115
 
 d Force =-0.4514127E-02[-0.235E-01, 0.145E-01]  d Energy =-0.4489689E-02-0.244E-04
 d Force =-0.1348080E+00[-0.175E+00,-0.944E-01]  d Ewald  =-0.1348231E+00 0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.197561  see above
  kinetic energy EKIN   =        10.079627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.17 K)
  nose potential ES     =       -10.247339
  nose kinetic   EPS    =         0.014448
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350825 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5680
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.16        799.06

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0791: real time    6.4680


--------------------------------------- Iteration   2565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1191
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5533: real time    1.5535
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7295: real time    1.7691

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7964649E-02  (-0.7921873E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0606473 magnetization 

  free energy =  -0.461189596321E+03  energy without entropy=  -0.460940022080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6999388E-05  (-0.6976514E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0606578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.6698

  free energy =  -0.461189603320E+03  energy without entropy=  -0.460940032756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9243: real time    0.9245
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0513: real time    1.0708

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3449759E-07  (-0.1408902E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0606578 magnetization 

  free energy =  -0.461189603355E+03  energy without entropy=  -0.460940029911E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.83441  -622.32525  -628.54173    -2.32714     0.16942    -0.81210
  Hartree     3.72436     5.66839     4.10931    -0.46744    -0.11143    -0.25576
  E(xc)    -439.53281  -439.55997  -439.48284     0.01497     0.02294     0.02836
  Local      24.92047    19.11204    25.56453     1.43743     0.60107     1.25490
  n-local   376.99817   376.99817   376.99817     0.00000     0.00000     0.00000
  augment    17.14414    17.14414    17.14414     0.00000     0.00000     0.00000
  Kinetic   621.65631   621.74857   620.86079    -0.26901    -0.84477    -0.53669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.16472    10.87458     8.74087    -1.61120    -0.16278    -0.32130
  in kB       1.93572     3.41461     2.74463    -0.50591    -0.05111    -0.10089
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.80 kB
  Total+kin.     3.981       5.480       4.937      -0.414       0.068       0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18960335 eV

  energy  without entropy=     -460.94002991  energy(sigma->0) =     -461.06481663
 
 d Force =-0.7958281E-02[-0.268E-01, 0.108E-01]  d Energy =-0.7957730E-02-0.551E-06
 d Force =-0.1425318E+00[-0.182E+00,-0.103E+00]  d Ewald  =-0.1425473E+00 0.156E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.189603  see above
  kinetic energy EKIN   =         9.980705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.10 K)
  nose potential ES     =       -10.159161
  nose kinetic   EPS    =         0.017842
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350217 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3769: real time    0.5714
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        803.36        797.38

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0192: real time    6.4171


--------------------------------------- Iteration   2566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5825: real time    1.5830
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0599: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7586: real time    1.7981

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1089958E-01  (-0.8277693E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607579 magnetization 

  free energy =  -0.461178703744E+03  energy without entropy=  -0.460929229881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0564: real time    1.0572
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2421: real time    1.2619

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1035941E-04  (-0.1034773E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.461178714103E+03  energy without entropy=  -0.460929235699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9642: real time    0.9647
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0897: real time    1.1045

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.6654409E-07  (-0.1846125E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607664 magnetization 

  free energy =  -0.461178714170E+03  energy without entropy=  -0.460929240279E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2156: real time    0.2157
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2261: real time    0.2266
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -630.78418  -622.37819  -628.39017    -2.42702     0.17382    -0.81316
  Hartree     3.76627     5.69120     4.18378    -0.50647    -0.13719    -0.26575
  E(xc)    -439.53712  -439.56122  -439.48140     0.01436     0.02251     0.02952
  Local      24.80377    19.09118    25.39560     1.51802     0.64147     1.31279
  n-local   377.01898   377.01898   377.01898     0.00000     0.00000     0.00000
  augment    17.14502    17.14502    17.14502     0.00000     0.00000     0.00000
  Kinetic   621.68500   621.83650   620.77793    -0.23774    -0.84308    -0.54703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.18626    10.93197     8.73825    -1.63885    -0.14246    -0.28363
  in kB       1.94248     3.43263     2.74380    -0.51460    -0.04473    -0.08906
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.79 kB
  Total+kin.     3.968       5.472       4.917      -0.420       0.073       0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17871417 eV

  energy  without entropy=     -460.92924028  energy(sigma->0) =     -461.05397722
 
 d Force =-0.1092206E-01[-0.295E-01, 0.765E-02]  d Energy =-0.1088918E-01-0.329E-04
 d Force =-0.1488349E+00[-0.188E+00,-0.110E+00]  d Ewald  =-0.1488507E+00 0.158E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2267


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.178714  see above
  kinetic energy EKIN   =         9.871591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.71 K)
  nose potential ES     =       -10.062967
  nose kinetic   EPS    =         0.020515
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349575 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3749: real time    0.6206
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        803.20        797.15

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0729: real time    6.5253


--------------------------------------- Iteration   2567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5180: real time    1.5185
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6943: real time    1.7357

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1324950E-01  (-0.7037811E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0608804 magnetization 

  free energy =  -0.461165464600E+03  energy without entropy=  -0.460916049042E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0794: real time    1.0799
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2910

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4676319E-05  (-0.4664770E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0608905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7011
  0.7011

  free energy =  -0.461165469276E+03  energy without entropy=  -0.460916055530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    0.9175: real time    0.9179
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0424: real time    1.0592

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1394710E-08  (-0.8547782E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0608905 magnetization 

  free energy =  -0.461165469275E+03  energy without entropy=  -0.460916053791E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2259: real time    0.2262
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -630.71376  -622.44722  -628.23795    -2.52366     0.17925    -0.80708
  Hartree     3.81039     5.71076     4.26140    -0.54509    -0.16375    -0.27497
  E(xc)    -439.54080  -439.56487  -439.48130     0.01365     0.02218     0.03052
  Local      24.67937    19.08061    25.21691     1.59499     0.68521     1.36318
  n-local   377.05277   377.05277   377.05277     0.00000     0.00000     0.00000
  augment    17.14603    17.14603    17.14603     0.00000     0.00000     0.00000
  Kinetic   621.70712   621.93207   620.69680    -0.20490    -0.84222    -0.55621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.22962    10.99865     8.74317    -1.66501    -0.11933    -0.24456
  in kB       1.95610     3.45357     2.74535    -0.52281    -0.03747    -0.07679
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.77 kB
  Total+kin.     3.960       5.464       4.897      -0.424       0.077       0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16546928 eV

  energy  without entropy=     -460.91605379  energy(sigma->0) =     -461.04076153
 
 d Force =-0.1325638E-01[-0.315E-01, 0.501E-02]  d Energy =-0.1324489E-01-0.115E-04
 d Force =-0.1536063E+00[-0.192E+00,-0.115E+00]  d Ewald  =-0.1536221E+00 0.158E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2272


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.165469  see above
  kinetic energy EKIN   =         9.755891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.11 K)
  nose potential ES     =        -9.961449
  nose kinetic   EPS    =         0.022161
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348865 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3744: real time    0.6208
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        803.48        796.68

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9867: real time    6.4576


--------------------------------------- Iteration   2568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0269
     EDDAV:  cpu time    1.4846: real time    1.4848
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6597: real time    1.6985

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1483048E-01  (-0.6634862E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0610110 magnetization 

  free energy =  -0.461150638796E+03  energy without entropy=  -0.460901257920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0600: real time    1.0603
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2523: real time    1.2712

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4381891E-05  (-0.4365861E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0610178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  0.6291

  free energy =  -0.461150643178E+03  energy without entropy=  -0.460901256238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8448: real time    0.8452
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9719: real time    0.9884

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.6807113E-08  (-0.9207168E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0610178 magnetization 

  free energy =  -0.461150643171E+03  energy without entropy=  -0.460901260449E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.62451  -622.53134  -628.08630    -2.61691     0.18548    -0.79428
  Hartree     3.85649     5.72690     4.34254    -0.58286    -0.19090    -0.28304
  E(xc)    -439.54422  -439.57104  -439.48306     0.01279     0.02195     0.03134
  Local      24.54863    19.08019    25.02904     1.66739     0.73191     1.40513
  n-local   377.08659   377.08659   377.08659     0.00000     0.00000     0.00000
  augment    17.14706    17.14706    17.14706     0.00000     0.00000     0.00000
  Kinetic   621.72206   622.03399   620.61767    -0.17046    -0.84243    -0.56426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.28061    11.06086     8.74205    -1.69005    -0.09399    -0.20510
  in kB       1.97211     3.47310     2.74500    -0.53068    -0.02951    -0.06440
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.76 kB
  Total+kin.     3.956       5.453       4.874      -0.428       0.083       0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15064317 eV

  energy  without entropy=     -460.90126045  energy(sigma->0) =     -461.02595181
 
 d Force =-0.1485676E-01[-0.328E-01, 0.310E-02]  d Energy =-0.1482610E-01-0.307E-04
 d Force =-0.1567786E+00[-0.195E+00,-0.119E+00]  d Ewald  =-0.1567943E+00 0.157E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.150643  see above
  kinetic energy EKIN   =         9.637354
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.43 K)
  nose potential ES     =        -9.857460
  nose kinetic   EPS    =         0.022595
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348154 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5498
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6404.14 KBytes
  max/ min on nodes  :        803.09        797.11

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.8589: real time    6.2109


--------------------------------------- Iteration   2569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5667: real time    1.5673
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7423: real time    1.7786

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1573124E-01  (-0.6869562E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0611321 magnetization 

  free energy =  -0.461134911942E+03  energy without entropy=  -0.460885542326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0487: real time    1.0490
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2587

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7138268E-05  (-0.7134936E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0611474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320

  free energy =  -0.461134919080E+03  energy without entropy=  -0.460885549469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9219: real time    0.9221
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0490: real time    1.0641

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5122092E-07  (-0.1196038E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0611474 magnetization 

  free energy =  -0.461134919131E+03  energy without entropy=  -0.460885549470E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2281
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -630.51799  -622.62942  -627.93636    -2.70662     0.19225    -0.77531
  Hartree     3.90351     5.74016     4.42637    -0.61970    -0.21843    -0.28997
  E(xc)    -439.54774  -439.57921  -439.48661     0.01176     0.02185     0.03200
  Local      24.41402    19.08896    24.83370     1.73469     0.78107     1.43828
  n-local   377.12052   377.12052   377.12052     0.00000     0.00000     0.00000
  augment    17.14811    17.14811    17.14811     0.00000     0.00000     0.00000
  Kinetic   621.72891   622.14101   620.54151    -0.13397    -0.84352    -0.57123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.33786    11.11864     8.73576    -1.71384    -0.06679    -0.16623
  in kB       1.99008     3.49125     2.74303    -0.53814    -0.02097    -0.05220
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.75 kB
  Total+kin.     3.953       5.439       4.850      -0.431       0.088       0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13491913 eV

  energy  without entropy=     -460.88554947  energy(sigma->0) =     -461.01023430
 
 d Force =-0.1571125E-01[-0.334E-01, 0.193E-02]  d Energy =-0.1572404E-01 0.128E-04
 d Force =-0.1583604E+00[-0.196E+00,-0.121E+00]  d Ewald  =-0.1583760E+00 0.156E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.134919  see above
  kinetic energy EKIN   =         9.519675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.77 K)
  nose potential ES     =        -9.753926
  nose kinetic   EPS    =         0.021769
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347401 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.5775
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.85        796.52

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0269: real time    6.4112


--------------------------------------- Iteration   2570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5376: real time    1.5379
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7132: real time    1.7510

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1580724E-01  (-0.6456339E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0612592 magnetization 

  free energy =  -0.461119111840E+03  energy without entropy=  -0.460869745450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0587: real time    1.0590
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6195316E-05  (-0.6191015E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0612701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.461119118035E+03  energy without entropy=  -0.460869748570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9292: real time    0.9296
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0562: real time    1.0733

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2265915E-07  (-0.1231332E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0612701 magnetization 

  free energy =  -0.461119118058E+03  energy without entropy=  -0.460869751716E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1234: real time    0.1235
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.39587  -622.74027  -627.78923    -2.79266     0.19928    -0.75082
  Hartree     3.95169     5.74981     4.51291    -0.65518    -0.24617    -0.29547
  E(xc)    -439.55156  -439.58852  -439.49135     0.01058     0.02188     0.03252
  Local      24.27658    19.10729    24.63167     1.79604     0.83222     1.46211
  n-local   377.14897   377.14897   377.14897     0.00000     0.00000     0.00000
  augment    17.14910    17.14910    17.14910     0.00000     0.00000     0.00000
  Kinetic   621.72721   622.25160   620.46883    -0.09537    -0.84553    -0.57728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.39463    11.16649     8.71941    -1.73658    -0.03832    -0.12894
  in kB       2.00791     3.50627     2.73789    -0.54529    -0.01203    -0.04049
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.73 kB
  Total+kin.     3.952       5.421       4.823      -0.434       0.094       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11911806 eV

  energy  without entropy=     -460.86975172  energy(sigma->0) =     -460.99443489
 
 d Force =-0.1579624E-01[-0.331E-01, 0.152E-02]  d Energy =-0.1580107E-01 0.483E-05
 d Force =-0.1583881E+00[-0.195E+00,-0.122E+00]  d Ewald  =-0.1584034E+00 0.153E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.119118  see above
  kinetic energy EKIN   =         9.406407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.25 K)
  nose potential ES     =        -9.653750
  nose kinetic   EPS    =         0.019780
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346680 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5629
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        802.23        796.80

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0030: real time    6.3830


--------------------------------------- Iteration   2571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5340: real time    1.5343
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7094: real time    1.7473

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1523378E-01  (-0.6315069E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0613717 magnetization 

  free energy =  -0.461103884257E+03  energy without entropy=  -0.460854513811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2577: real time    1.2767

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5361770E-05  (-0.5342457E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0613881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6805
  0.6805

  free energy =  -0.461103889619E+03  energy without entropy=  -0.460854519467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9849: real time    0.9851
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1015: real time    1.1274

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2488468E-07  (-0.1019814E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0613881 magnetization 

  free energy =  -0.461103889644E+03  energy without entropy=  -0.460854519135E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.25995  -622.86257  -627.64588    -2.87488     0.20627    -0.72156
  Hartree     3.99954     5.75673     4.60140    -0.68917    -0.27384    -0.29958
  E(xc)    -439.55547  -439.59804  -439.49653     0.00927     0.02205     0.03292
  Local      24.13922    19.13379    24.42442     1.85090     0.88466     1.47656
  n-local   377.18450   377.18450   377.18450     0.00000     0.00000     0.00000
  augment    17.15009    17.15009    17.15009     0.00000     0.00000     0.00000
  Kinetic   621.71622   622.36453   620.40062    -0.05438    -0.84813    -0.58247
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.46266    11.21754     8.70713    -1.75825    -0.00899    -0.09413
  in kB       2.02927     3.52230     2.73403    -0.55209    -0.00282    -0.02956
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.72 kB
  Total+kin.     3.957       5.406       4.798      -0.436       0.100       0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10388964 eV

  energy  without entropy=     -460.85451914  energy(sigma->0) =     -460.97920439
 
 d Force =-0.1521973E-01[-0.323E-01, 0.188E-02]  d Energy =-0.1522841E-01 0.869E-05
 d Force =-0.1569489E+00[-0.193E+00,-0.121E+00]  d Ewald  =-0.1569635E+00 0.146E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2236


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.103890  see above
  kinetic energy EKIN   =         9.300761
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.97 K)
  nose potential ES     =        -9.559728
  nose kinetic   EPS    =         0.016857
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346001 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5848
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        802.15        796.76

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0583: real time    6.4907


--------------------------------------- Iteration   2572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1241
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5209: real time    1.5210
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6967: real time    1.7406

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1405068E-01  (-0.6449866E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0614932 magnetization 

  free energy =  -0.461089838943E+03  energy without entropy=  -0.460840460827E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1149
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0596: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6104291E-05  (-0.6081021E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0615078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.461089845048E+03  energy without entropy=  -0.460840464962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9021: real time    0.9024
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0252: real time    1.0443

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.2644447E-07  (-0.1115346E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0615078 magnetization 

  free energy =  -0.461089845074E+03  energy without entropy=  -0.460840466170E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.11208  -622.99497  -627.50717    -2.95314     0.21291    -0.68836
  Hartree     4.04752     5.76033     4.69185    -0.72121    -0.30135    -0.30208
  E(xc)    -439.55895  -439.60700  -439.50150     0.00784     0.02233     0.03318
  Local      24.00259    19.16863    24.21269     1.89850     0.93794     1.48145
  n-local   377.21144   377.21144   377.21144     0.00000     0.00000     0.00000
  augment    17.15109    17.15109    17.15109     0.00000     0.00000     0.00000
  Kinetic   621.69631   622.47817   620.33737    -0.01110    -0.85113    -0.58699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.52643    11.25620     8.68428    -1.77910     0.02070    -0.06281
  in kB       2.04929     3.53444     2.72686    -0.55864     0.00650    -0.01972
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.71 kB
  Total+kin.     3.963       5.388       4.772      -0.437       0.107       0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08984507 eV

  energy  without entropy=     -460.84046617  energy(sigma->0) =     -460.96515562
 
 d Force =-0.1405890E-01[-0.309E-01, 0.278E-02]  d Energy =-0.1404457E-01-0.143E-04
 d Force =-0.1541630E+00[-0.190E+00,-0.118E+00]  d Ewald  =-0.1541767E+00 0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.089845  see above
  kinetic energy EKIN   =         9.205580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.01 K)
  nose potential ES     =        -9.474467
  nose kinetic   EPS    =         0.013325
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345407 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5704
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        801.88        796.60

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9622: real time    6.3532


--------------------------------------- Iteration   2573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5403: real time    1.5407
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7168: real time    1.7560

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1223227E-01  (-0.6417555E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0616152 magnetization 

  free energy =  -0.461077612776E+03  energy without entropy=  -0.460828220613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0816: real time    1.0820
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.2909

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5897861E-05  (-0.5889841E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0616245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6731
  0.6731

  free energy =  -0.461077618674E+03  energy without entropy=  -0.460828227148E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1120
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8845: real time    0.8850
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0101: real time    1.0266

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4192134E-07  (-0.9756698E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0616245 magnetization 

  free energy =  -0.461077618716E+03  energy without entropy=  -0.460828226591E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2277: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.95413  -623.13605  -627.37383    -3.02729     0.21889    -0.65210
  Hartree     4.09413     5.76163     4.78372    -0.75121    -0.32840    -0.30298
  E(xc)    -439.56144  -439.61487  -439.50589     0.00630     0.02270     0.03324
  Local      23.86938    19.21020    23.99774     1.93854     0.99132     1.47682
  n-local   377.23869   377.23869   377.23869     0.00000     0.00000     0.00000
  augment    17.15207    17.15207    17.15207     0.00000     0.00000     0.00000
  Kinetic   621.66689   622.59131   620.27984     0.03453    -0.85413    -0.59085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.59411    11.29150     8.66084    -1.79913     0.05037    -0.03586
  in kB       2.07055     3.54553     2.71950    -0.56493     0.01582    -0.01126
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.70 kB
  Total+kin.     3.973       5.370       4.749      -0.438       0.113       0.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07761872 eV

  energy  without entropy=     -460.82822659  energy(sigma->0) =     -460.95292265
 
 d Force =-0.1223160E-01[-0.288E-01, 0.431E-02]  d Energy =-0.1222636E-01-0.524E-05
 d Force =-0.1501913E+00[-0.185E+00,-0.115E+00]  d Ewald  =-0.1502042E+00 0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.077619  see above
  kinetic energy EKIN   =         9.123470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.46 K)
  nose potential ES     =        -9.400316
  nose kinetic   EPS    =         0.009579
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344885 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5586
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        802.42        796.95

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9925: real time    6.3607


--------------------------------------- Iteration   2574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4663: real time    1.4670
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6420: real time    1.6803

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.9817671E-02  (-0.6186901E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0617214 magnetization 

  free energy =  -0.461067801003E+03  energy without entropy=  -0.460818390316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0584: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3669027E-05  (-0.3645837E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0617246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.461067804672E+03  energy without entropy=  -0.460818393297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1107
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8867: real time    0.8870
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0108: real time    1.0262

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1935268E-07  (-0.8317596E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0617246 magnetization 

  free energy =  -0.461067804653E+03  energy without entropy=  -0.460818393877E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.78799  -623.28434  -627.24646    -3.09716     0.22390    -0.61370
  Hartree     4.13988     5.76002     4.87693    -0.77885    -0.35489    -0.30227
  E(xc)    -439.56264  -439.62136  -439.50949     0.00468     0.02311     0.03309
  Local      23.74002    19.25862    23.78020     1.97049     1.04426     1.46290
  n-local   377.26558   377.26558   377.26558     0.00000     0.00000     0.00000
  augment    17.15290    17.15290    17.15290     0.00000     0.00000     0.00000
  Kinetic   621.62839   622.70213   620.22837     0.08235    -0.85688    -0.59424
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.66464    11.32206     8.63654    -1.81850     0.07951    -0.01423
  in kB       2.09269     3.55512     2.71187    -0.57101     0.02497    -0.00447
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.69 kB
  Total+kin.     3.987       5.354       4.728      -0.438       0.119       0.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06780465 eV

  energy  without entropy=     -460.81839388  energy(sigma->0) =     -460.94309926
 
 d Force =-0.9848674E-02[-0.262E-01, 0.652E-02]  d Energy =-0.9814063E-02-0.346E-04
 d Force =-0.1452183E+00[-0.180E+00,-0.110E+00]  d Ewald  =-0.1452303E+00 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.067805  see above
  kinetic energy EKIN   =         9.056587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.38 K)
  nose potential ES     =        -9.339301
  nose kinetic   EPS    =         0.006029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344489 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.5742
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        802.15        797.11

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8827: real time    6.2852


--------------------------------------- Iteration   2575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1215
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5292: real time    1.5296
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7048: real time    1.7465

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.7056646E-02  (-0.6556883E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618030 magnetization 

  free energy =  -0.461060748027E+03  energy without entropy=  -0.460811310487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0607: real time    1.0611
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2416: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4658990E-05  (-0.4648205E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6761
  0.6761

  free energy =  -0.461060752686E+03  energy without entropy=  -0.460811314838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1097
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8803: real time    0.8808
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9992: real time    1.0203

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3503692E-07  (-0.8134167E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618100 magnetization 

  free energy =  -0.461060752721E+03  energy without entropy=  -0.460811314594E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.61551  -623.43832  -627.12549    -3.16257     0.22765    -0.57411
  Hartree     4.18340     5.75639     4.97127    -0.80412    -0.38060    -0.30013
  E(xc)    -439.56272  -439.62644  -439.51212     0.00293     0.02351     0.03274
  Local      23.61689    19.31245    23.56065     1.99427     1.09608     1.44013
  n-local   377.29057   377.29057   377.29057     0.00000     0.00000     0.00000
  augment    17.15362    17.15362    17.15362     0.00000     0.00000     0.00000
  Kinetic   621.58066   622.80953   620.18394     0.13233    -0.85879    -0.59716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.73541    11.34630     8.61094    -1.83717     0.10786     0.00147
  in kB       2.11492     3.56273     2.70383    -0.57687     0.03387     0.00046
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.68 kB
  Total+kin.     4.005       5.338       4.710      -0.438       0.125       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06075272 eV

  energy  without entropy=     -460.81131459  energy(sigma->0) =     -460.93603366
 
 d Force =-0.7078742E-02[-0.233E-01, 0.914E-02]  d Energy =-0.7051932E-02-0.268E-04
 d Force =-0.1394470E+00[-0.174E+00,-0.105E+00]  d Ewald  =-0.1394580E+00 0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2380


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.060753  see above
  kinetic energy EKIN   =         9.006571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.83 K)
  nose potential ES     =        -9.293074
  nose kinetic   EPS    =         0.003063
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344193 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3789: real time    0.5374
    FEWALD:  cpu time    0.0239: real time    0.0341

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        802.50        796.88

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9329: real time    6.3892


--------------------------------------- Iteration   2576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.2029
    SETDIJ:  cpu time    0.0263: real time    0.0455
     EDDAV:  cpu time    1.5800: real time    1.5893
       DOS:  cpu time    0.0024: real time    0.0104
    CHARGE:  cpu time    0.0596: real time    0.0697
    MIXING:  cpu time    0.0043: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    1.7557: real time    1.9459

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4019494E-02  (-0.7417277E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618763 magnetization 

  free energy =  -0.461056733192E+03  energy without entropy=  -0.460807254483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1952
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0707: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2445: real time    1.3457

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6746655E-05  (-0.6716373E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434

  free energy =  -0.461056739938E+03  energy without entropy=  -0.460807260490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1109
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    0.9953: real time    0.9956
       DOS:  cpu time    0.0024: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.1097: real time    1.1370

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2932438E-07  (-0.1153773E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618844 magnetization 

  free energy =  -0.461056739968E+03  energy without entropy=  -0.460807260470E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.43851  -623.59646  -627.01124    -3.22329     0.22988    -0.53431
  Hartree     4.22534     5.75013     5.06668    -0.82671    -0.40538    -0.29650
  E(xc)    -439.56232  -439.63021  -439.51355     0.00100     0.02387     0.03223
  Local      23.50026    19.37183    23.33938     2.00949     1.14613     1.40880
  n-local   377.31581   377.31581   377.31581     0.00000     0.00000     0.00000
  augment    17.15421    17.15421    17.15421     0.00000     0.00000     0.00000
  Kinetic   621.52436   622.91200   620.14705     0.18421    -0.85954    -0.59971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.80766    11.36582     8.58685    -1.85530     0.13496     0.01051
  in kB       2.13760     3.56886     2.69627    -0.58256     0.04238     0.00330
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.68 kB
  Total+kin.     4.028       5.324       4.696      -0.436       0.131       0.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05673997 eV

  energy  without entropy=     -460.80726047  energy(sigma->0) =     -460.93200022
 
 d Force =-0.4012996E-02[-0.201E-01, 0.121E-01]  d Energy =-0.4012753E-02-0.243E-06
 d Force =-0.1330920E+00[-0.167E+00,-0.989E-01]  d Ewald  =-0.1331019E+00 0.991E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.056740  see above
  kinetic energy EKIN   =         8.974624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.84 K)
  nose potential ES     =        -9.262868
  nose kinetic   EPS    =         0.000997
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343988 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5494
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        802.19        796.72

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0962: real time    6.7622


--------------------------------------- Iteration   2577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1199
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.5160: real time    1.5164
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6927: real time    1.7351

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.7756774E-03  (-0.7419446E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0619448 magnetization 

  free energy =  -0.461055964261E+03  energy without entropy=  -0.460806425284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1269
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0614: real time    1.0616
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2360: real time    1.2817

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5620584E-05  (-0.5618105E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0619469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  0.6743

  free energy =  -0.461055969881E+03  energy without entropy=  -0.460806430352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9087: real time    0.9090
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0329: real time    1.0505

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4278081E-07  (-0.9539121E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0619469 magnetization 

  free energy =  -0.461055969924E+03  energy without entropy=  -0.460806430541E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2279: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.25873  -623.75721  -626.90386    -3.27907     0.23035    -0.49524
  Hartree     4.26425     5.74240     5.16288    -0.84658    -0.42903    -0.29158
  E(xc)    -439.56230  -439.63290  -439.51358    -0.00111     0.02414     0.03159
  Local      23.39247    19.43489    23.11680     2.01613     1.19371     1.36943
  n-local   377.33791   377.33791   377.33791     0.00000     0.00000     0.00000
  augment    17.15470    17.15470    17.15470     0.00000     0.00000     0.00000
  Kinetic   621.45942   623.00893   620.11841     0.23786    -0.85853    -0.60184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.87623    11.37722     8.56177    -1.87278     0.16064     0.01236
  in kB       2.15913     3.57244     2.68839    -0.58805     0.05044     0.00388
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.68 kB
  Total+kin.     4.054       5.312       4.686      -0.434       0.136       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05596992 eV

  energy  without entropy=     -460.80643054  energy(sigma->0) =     -460.93120023
 
 d Force =-0.7724798E-03[-0.168E-01, 0.153E-01]  d Energy =-0.7700434E-03-0.244E-05
 d Force =-0.1263974E+00[-0.160E+00,-0.923E-01]  d Ewald  =-0.1264062E+00 0.884E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1955


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.055970  see above
  kinetic energy EKIN   =         8.961490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.43 K)
  nose potential ES     =        -9.249474
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343905 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5407
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        802.15        797.42

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9463: real time    6.3089


--------------------------------------- Iteration   2578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.5315: real time    1.5323
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7077: real time    1.7459

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2531668E-02  (-0.7657313E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0619981 magnetization 

  free energy =  -0.461058501550E+03  energy without entropy=  -0.460808877947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1098
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0726: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5128935E-05  (-0.5106362E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0619960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5786
  0.5786

  free energy =  -0.461058506679E+03  energy without entropy=  -0.460808882197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1099
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8440: real time    0.8442
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9682: real time    0.9830

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2451225E-07  (-0.9389127E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0619960 magnetization 

  free energy =  -0.461058506703E+03  energy without entropy=  -0.460808882126E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.07784  -623.91901  -626.80337    -3.32965     0.22886    -0.45789
  Hartree     4.30102     5.73266     5.25973    -0.86350    -0.45144    -0.28541
  E(xc)    -439.56348  -439.63464  -439.51225    -0.00338     0.02429     0.03091
  Local      23.29322    19.50159    22.89315     2.01399     1.23828     1.32253
  n-local   377.35683   377.35683   377.35683     0.00000     0.00000     0.00000
  augment    17.15509    17.15509    17.15509     0.00000     0.00000     0.00000
  Kinetic   621.38672   623.09903   620.09836     0.29291    -0.85533    -0.60361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.94006    11.38006     8.53605    -1.88963     0.18465     0.00652
  in kB       2.17918     3.57333     2.68031    -0.59334     0.05798     0.00205
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.69 kB
  Total+kin.     4.083       5.300       4.679      -0.432       0.141      -0.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05850670 eV

  energy  without entropy=     -460.80888213  energy(sigma->0) =     -460.93369441
 
 d Force = 0.2544615E-02[-0.135E-01, 0.186E-01]  d Energy = 0.2536779E-02 0.784E-05
 d Force =-0.1195723E+00[-0.154E+00,-0.855E-01]  d Ewald  =-0.1195796E+00 0.727E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.058507  see above
  kinetic energy EKIN   =         8.967470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.61 K)
  nose potential ES     =        -9.253214
  nose kinetic   EPS    =         0.000314
  ---------------------------------------------------
  total energy   ETOTAL =      -461.343937 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3779: real time    0.5292
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        801.41        797.27

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9180: real time    6.2445


--------------------------------------- Iteration   2579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5901: real time    1.5904
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7661: real time    1.8012

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5841260E-02  (-0.8632864E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0620334 magnetization 

  free energy =  -0.461064347938E+03  energy without entropy=  -0.460814609089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1046: real time    1.1050
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2870: real time    1.3109

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.7547658E-05  (-0.7542869E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0620283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320

  free energy =  -0.461064355486E+03  energy without entropy=  -0.460814614224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1141
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0625: real time    1.0628
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1905: real time    1.2058

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9330415E-07  (-0.1422100E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0620283 magnetization 

  free energy =  -0.461064355579E+03  energy without entropy=  -0.460814615166E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.89743  -624.08029  -626.70966    -3.37470     0.22522    -0.42318
  Hartree     4.33422     5.72204     5.35748    -0.87741    -0.47245    -0.27838
  E(xc)    -439.56626  -439.63544  -439.50999    -0.00575     0.02428     0.03022
  Local      23.20451    19.56995    22.66822     2.00311     1.27918     1.26895
  n-local   377.36801   377.36801   377.36801     0.00000     0.00000     0.00000
  augment    17.15535    17.15535    17.15535     0.00000     0.00000     0.00000
  Kinetic   621.30664   623.18190   620.08745     0.34906    -0.84930    -0.60488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.99356    11.37004     8.50537    -1.90569     0.20693    -0.00726
  in kB       2.19597     3.57019     2.67068    -0.59839     0.06497    -0.00228
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.69 kB
  Total+kin.     4.113       5.288       4.675      -0.428       0.146      -0.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06435558 eV

  energy  without entropy=     -460.81461517  energy(sigma->0) =     -460.93948537
 
 d Force = 0.5841573E-02[-0.102E-01, 0.219E-01]  d Energy = 0.5848876E-02-0.730E-05
 d Force =-0.1128474E+00[-0.147E+00,-0.788E-01]  d Ewald  =-0.1128536E+00 0.624E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2214


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.064356  see above
  kinetic energy EKIN   =         8.992437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.39 K)
  nose potential ES     =        -9.273941
  nose kinetic   EPS    =         0.001753
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344107 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.6036
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        801.80        797.15

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.2262: real time    6.6588


--------------------------------------- Iteration   2580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5950: real time    1.5955
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7702: real time    1.8107

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.9013003E-02  (-0.8779230E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620547 magnetization 

  free energy =  -0.461073368489E+03  energy without entropy=  -0.460823477861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1110
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0471: real time    1.0473
       DOS:  cpu time    0.0024: real time    0.0062
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0055: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2360: real time    1.2564

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9400070E-05  (-0.9364776E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.461073377890E+03  energy without entropy=  -0.460823486624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9828: real time    0.9832
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1057: real time    1.1269

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6816117E-07  (-0.1645016E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620466 magnetization 

  free energy =  -0.461073377958E+03  energy without entropy=  -0.460823486088E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.71897  -624.23950  -626.62246    -3.41388     0.21934    -0.39204
  Hartree     4.36527     5.70972     5.45576    -0.88821    -0.49189    -0.27048
  E(xc)    -439.57049  -439.63527  -439.50760    -0.00819     0.02410     0.02955
  Local      23.12514    19.64018    22.44237     1.98359     1.31580     1.20930
  n-local   377.38206   377.38206   377.38206     0.00000     0.00000     0.00000
  augment    17.15551    17.15551    17.15551     0.00000     0.00000     0.00000
  Kinetic   621.22057   623.25657   620.08566     0.40583    -0.84007    -0.60567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.04760    11.35779     8.47980    -1.92086     0.22727    -0.02933
  in kB       2.21294     3.56634     2.66265    -0.60315     0.07136    -0.00921
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.70 kB
  Total+kin.     4.147       5.279       4.676      -0.423       0.151      -0.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07337796 eV

  energy  without entropy=     -460.82348609  energy(sigma->0) =     -460.94843202
 
 d Force = 0.9038360E-02[-0.707E-02, 0.251E-01]  d Energy = 0.9022378E-02 0.160E-04
 d Force =-0.1064396E+00[-0.141E+00,-0.722E-01]  d Ewald  =-0.1064447E+00 0.513E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.073378  see above
  kinetic energy EKIN   =         9.035846
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.74 K)
  nose potential ES     =        -9.311039
  nose kinetic   EPS    =         0.004199
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344372 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6144
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        801.99        797.11

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0957: real time    6.5175


--------------------------------------- Iteration   2581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5823: real time    1.5827
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7576: real time    1.7937

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1200797E-01  (-0.8784947E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0620617 magnetization 

  free energy =  -0.461085385860E+03  energy without entropy=  -0.460835305146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0572: real time    1.0578
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2334: real time    1.2645

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8888720E-05  (-0.8885032E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0620491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271

  free energy =  -0.461085394749E+03  energy without entropy=  -0.460835313785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9302: real time    0.9306
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0545: real time    1.0728

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9302130E-07  (-0.1336567E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0620491 magnetization 

  free energy =  -0.461085394842E+03  energy without entropy=  -0.460835313931E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.54384  -624.39515  -626.54138    -3.44684     0.21114    -0.36534
  Hartree     4.39213     5.69752     5.55507    -0.89591    -0.50954    -0.26205
  E(xc)    -439.57534  -439.63411  -439.50593    -0.01065     0.02376     0.02882
  Local      23.05742    19.70959    22.21500     1.95567     1.34743     1.14452
  n-local   377.39314   377.39314   377.39314     0.00000     0.00000     0.00000
  augment    17.15555    17.15555    17.15555     0.00000     0.00000     0.00000
  Kinetic   621.12895   623.32336   620.09316     0.46292    -0.82708    -0.60580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.09652    11.33841     8.45312    -1.93480     0.24570    -0.05984
  in kB       2.22830     3.56025     2.65427    -0.60753     0.07715    -0.01879
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.71 kB
  Total+kin.     4.184       5.272       4.680      -0.418       0.154      -0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08539484 eV

  energy  without entropy=     -460.83531393  energy(sigma->0) =     -460.96035439
 
 d Force = 0.1200261E-01[-0.423E-02, 0.282E-01]  d Energy = 0.1201688E-01-0.143E-04
 d Force =-0.1005512E+00[-0.135E+00,-0.661E-01]  d Ewald  =-0.1005551E+00 0.391E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085395  see above
  kinetic energy EKIN   =         9.096677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.63 K)
  nose potential ES     =        -9.363436
  nose kinetic   EPS    =         0.007374
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344780 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5287
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        801.56        797.15

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0349: real time    6.3784


--------------------------------------- Iteration   2582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5949: real time    1.5954
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7717: real time    1.8044

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1459309E-01  (-0.9129724E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620591 magnetization 

  free energy =  -0.461099987834E+03  energy without entropy=  -0.460849678636E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1100
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2442: real time    1.2633

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8168848E-05  (-0.8122258E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6036
  0.6036

  free energy =  -0.461099996003E+03  energy without entropy=  -0.460849686856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1134
    SETDIJ:  cpu time    0.0278: real time    0.0280
     EDDAV:  cpu time    0.9442: real time    0.9444
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0675: real time    1.0894

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.3963032E-07  (-0.1502774E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0620497 magnetization 

  free energy =  -0.461099996043E+03  energy without entropy=  -0.460849685987E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2281: real time    0.2282
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.37332  -624.54577  -626.46591    -3.47319     0.20060    -0.34391
  Hartree     4.41668     5.68419     5.65506    -0.90041    -0.52531    -0.25334
  E(xc)    -439.57968  -439.63202  -439.50552    -0.01309     0.02328     0.02797
  Local      22.99929    19.77881    21.98643     1.91954     1.37368     1.07560
  n-local   377.39976   377.39976   377.39976     0.00000     0.00000     0.00000
  augment    17.15560    17.15560    17.15560     0.00000     0.00000     0.00000
  Kinetic   621.03374   623.38164   620.10977     0.51979    -0.81004    -0.60534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.14057    11.31071     8.42369    -1.94736     0.26221    -0.09903
  in kB       2.24214     3.55156     2.64504    -0.61147     0.08233    -0.03110
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.73 kB
  Total+kin.     4.223       5.266       4.687      -0.411       0.158      -0.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09999604 eV

  energy  without entropy=     -460.84968599  energy(sigma->0) =     -460.97484102
 
 d Force = 0.1461750E-01[-0.175E-02, 0.310E-01]  d Energy = 0.1460120E-01 0.163E-04
 d Force =-0.9536508E-01[-0.130E+00,-0.607E-01]  d Ewald  =-0.9536857E-01 0.349E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.099996  see above
  kinetic energy EKIN   =         9.173451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.01 K)
  nose potential ES     =        -9.429631
  nose kinetic   EPS    =         0.010917
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345259 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5340
    FEWALD:  cpu time    0.0239: real time    0.0247

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        801.68        797.62

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0690: real time    6.4031


--------------------------------------- Iteration   2583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5160: real time    1.5163
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6915: real time    1.7270

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1689986E-01  (-0.8127835E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620623 magnetization 

  free energy =  -0.461116895866E+03  energy without entropy=  -0.460866320535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0827: real time    1.0831
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2708: real time    1.2931

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5746087E-05  (-0.5734317E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6577
  0.6577

  free energy =  -0.461116901612E+03  energy without entropy=  -0.460866323284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1163
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8507: real time    0.8509
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9745: real time    0.9953

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4016829E-07  (-0.1031479E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620444 magnetization 

  free energy =  -0.461116901652E+03  energy without entropy=  -0.460866324065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.20855  -624.68998  -626.39541    -3.49253     0.18777    -0.32853
  Hartree     4.43724     5.67141     5.75628    -0.90175    -0.53908    -0.24471
  E(xc)    -439.58233  -439.62920  -439.50652    -0.01548     0.02265     0.02695
  Local      22.95239    19.84533    21.75588     1.87559     1.39404     1.00358
  n-local   377.40418   377.40418   377.40418     0.00000     0.00000     0.00000
  augment    17.15559    17.15559    17.15559     0.00000     0.00000     0.00000
  Kinetic   620.93588   623.43161   620.13541     0.57605    -0.78856    -0.60410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.18290    11.27745     8.39391    -1.95813     0.27683    -0.14682
  in kB       2.25543     3.54111     2.63568    -0.61485     0.08692    -0.04610
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.74 kB
  Total+kin.     4.265       5.261       4.697      -0.403       0.160      -0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11690165 eV

  energy  without entropy=     -460.86632407  energy(sigma->0) =     -460.99161286
 
 d Force = 0.1689277E-01[ 0.419E-03, 0.334E-01]  d Energy = 0.1690561E-01-0.128E-04
 d Force =-0.9105098E-01[-0.126E+00,-0.560E-01]  d Ewald  =-0.9105302E-01 0.205E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.116902  see above
  kinetic energy EKIN   =         9.264350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.84 K)
  nose potential ES     =        -9.507729
  nose kinetic   EPS    =         0.014425
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345856 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5534
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        802.11        797.27

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9232: real time    6.2773


--------------------------------------- Iteration   2584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5240: real time    1.5242
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7000: real time    1.7393

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1877575E-01  (-0.7841048E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0620501 magnetization 

  free energy =  -0.461135677365E+03  energy without entropy=  -0.460884798097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1299
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1633: real time    1.1639
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.3609: real time    1.3976

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.8835502E-05  (-0.8814834E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0620281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  0.6860

  free energy =  -0.461135686200E+03  energy without entropy=  -0.460884807073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1502
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0514: real time    1.0518
       DOS:  cpu time    0.0022: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.1773: real time    1.2256

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9868972E-07  (-0.2080635E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0620281 magnetization 

  free energy =  -0.461135686299E+03  energy without entropy=  -0.460884805957E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2958
    FORHAR:  cpu time    0.2261: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.05054  -624.82649  -626.32915    -3.50447     0.17276    -0.31991
  Hartree     4.45564     5.65826     5.85840    -0.89986    -0.55085    -0.23626
  E(xc)    -439.58255  -439.62585  -439.50866    -0.01781     0.02190     0.02582
  Local      22.91454    19.90949    21.52338     1.82418     1.40828     0.92932
  n-local   377.40591   377.40591   377.40591     0.00000     0.00000     0.00000
  augment    17.15548    17.15548    17.15548     0.00000     0.00000     0.00000
  Kinetic   620.83721   623.47262   620.16987     0.63109    -0.76245    -0.60208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.22419    11.23792     8.36373    -1.96687     0.28965    -0.20311
  in kB       2.26839     3.52870     2.62621    -0.61760     0.09095    -0.06378
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.76 kB
  Total+kin.     4.309       5.257       4.709      -0.394       0.163      -0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13568630 eV

  energy  without entropy=     -460.88480596  energy(sigma->0) =     -461.01024613
 
 d Force = 0.1875388E-01[ 0.209E-02, 0.354E-01]  d Energy = 0.1878465E-01-0.308E-04
 d Force =-0.8775104E-01[-0.123E+00,-0.523E-01]  d Ewald  =-0.8775266E-01 0.162E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.135686  see above
  kinetic energy EKIN   =         9.367135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.03 K)
  nose potential ES     =        -9.595487
  nose kinetic   EPS    =         0.017495
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346544 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3747: real time    0.5930
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        802.34        797.62

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.2943: real time    7.0254


--------------------------------------- Iteration   2585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1331
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5952: real time    1.5961
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7701: real time    1.8273

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2005078E-01  (-0.9044937E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0620266 magnetization 

  free energy =  -0.461155736979E+03  energy without entropy=  -0.460904523230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0476: real time    1.0481
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2573

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1081321E-04  (-0.1079915E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0620083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  0.7675

  free energy =  -0.461155747792E+03  energy without entropy=  -0.460904533275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1247: real time    0.1514
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    0.9622: real time    0.9628
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1154: real time    1.1438

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9386167E-07  (-0.1555329E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0620083 magnetization 

  free energy =  -0.461155747886E+03  energy without entropy=  -0.460904533864E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.90016  -624.95417  -626.26629    -3.50860     0.15575    -0.31869
  Hartree     4.46969     5.64656     5.96189    -0.89504    -0.56013    -0.22861
  E(xc)    -439.58018  -439.62232  -439.51151    -0.02009     0.02102     0.02461
  Local      22.88791    19.96857    21.28795     1.76618     1.41556     0.85423
  n-local   377.41033   377.41033   377.41033     0.00000     0.00000     0.00000
  augment    17.15534    17.15534    17.15534     0.00000     0.00000     0.00000
  Kinetic   620.73843   623.50550   620.21326     0.68451    -0.73143    -0.59904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.26986    11.19833     8.33948    -1.97305     0.30078    -0.26750
  in kB       2.28273     3.51627     2.61859    -0.61954     0.09444    -0.08399
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.78 kB
  Total+kin.     4.357       5.256       4.724      -0.384       0.164      -0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15574789 eV

  energy  without entropy=     -460.90453386  energy(sigma->0) =     -461.03014088
 
 d Force = 0.2007200E-01[ 0.319E-02, 0.370E-01]  d Energy = 0.2006159E-01 0.104E-04
 d Force =-0.8556161E-01[-0.121E+00,-0.497E-01]  d Ewald  =-0.8556240E-01 0.791E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.155748  see above
  kinetic energy EKIN   =         9.479102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.51 K)
  nose potential ES     =        -9.690367
  nose kinetic   EPS    =         0.019767
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347246 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.5580
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        802.30        797.81

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.1145: real time    6.5146


--------------------------------------- Iteration   2586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5998: real time    1.6002
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7759: real time    1.8165

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2069356E-01  (-0.8030055E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0620066 magnetization 

  free energy =  -0.461176441354E+03  energy without entropy=  -0.460924870013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1167
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0712: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0062
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2866

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9719534E-05  (-0.9681405E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0619924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  0.6986

  free energy =  -0.461176451073E+03  energy without entropy=  -0.460924880705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0272
     EDDAV:  cpu time    1.1194: real time    1.1199
       DOS:  cpu time    0.0022: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2344: real time    1.2653

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.8350526E-07  (-0.1938734E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0619924 magnetization 

  free energy =  -0.461176451157E+03  energy without entropy=  -0.460924879278E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2963
    FORHAR:  cpu time    0.2270: real time    0.2286
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.75814  -625.07198  -626.20596    -3.50455     0.13698    -0.32541
  Hartree     4.48238     5.63494     6.06625    -0.88717    -0.56714    -0.22184
  E(xc)    -439.57582  -439.61899  -439.51469    -0.02236     0.02000     0.02340
  Local      22.86908    20.02350    21.04969     1.70205     1.41605     0.77925
  n-local   377.41676   377.41676   377.41676     0.00000     0.00000     0.00000
  augment    17.15522    17.15522    17.15522     0.00000     0.00000     0.00000
  Kinetic   620.64138   623.53004   620.26549     0.73579    -0.69556    -0.59510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31937    11.15800     8.32127    -1.97624     0.31032    -0.33972
  in kB       2.29828     3.50361     2.61287    -0.62054     0.09744    -0.10667
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.80 kB
  Total+kin.     4.407       5.256       4.743      -0.372       0.166      -0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17645116 eV

  energy  without entropy=     -460.92487928  energy(sigma->0) =     -461.05066522
 
 d Force = 0.2070524E-01[ 0.351E-02, 0.379E-01]  d Energy = 0.2070327E-01 0.197E-05
 d Force =-0.8455865E-01[-0.121E+00,-0.482E-01]  d Ewald  =-0.8455875E-01 0.970E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2201


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.176451  see above
  kinetic energy EKIN   =         9.597095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.18 K)
  nose potential ES     =        -9.789607
  nose kinetic   EPS    =         0.020970
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347993 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5723
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        802.70        797.15

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.2548: real time    6.6887


--------------------------------------- Iteration   2587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1262
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.6072: real time    1.6080
       DOS:  cpu time    0.0025: real time    0.0043
    CHARGE:  cpu time    0.0593: real time    0.0625
    MIXING:  cpu time    0.0045: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    1.7835: real time    1.8380

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2062216E-01  (-0.8179207E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0620079 magnetization 

  free energy =  -0.461197073233E+03  energy without entropy=  -0.460945127949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1065
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0612
    MIXING:  cpu time    0.0045: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2747

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9726605E-05  (-0.9717852E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0619897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  0.6891

  free energy =  -0.461197082959E+03  energy without entropy=  -0.460945135598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1063
    SETDIJ:  cpu time    0.0264: real time    0.0301
     EDDAV:  cpu time    0.9618: real time    0.9622
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0708: real time    1.1020

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9855694E-07  (-0.1671564E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0619897 magnetization 

  free energy =  -0.461197083058E+03  energy without entropy=  -0.460945136132E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.62504  -625.17906  -626.14718    -3.49194     0.11672    -0.34056
  Hartree     4.49077     5.62548     6.17243    -0.87653    -0.57148    -0.21649
  E(xc)    -439.57064  -439.61627  -439.51803    -0.02459     0.01883     0.02215
  Local      22.86101    20.07143    20.80692     1.63263     1.40912     0.70575
  n-local   377.42156   377.42156   377.42156     0.00000     0.00000     0.00000
  augment    17.15522    17.15522    17.15522     0.00000     0.00000     0.00000
  Kinetic   620.54641   623.54680   620.32719     0.78447    -0.65495    -0.58999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36780    11.11366     8.30660    -1.97595     0.31824    -0.41914
  in kB       2.31349     3.48968     2.60827    -0.62045     0.09993    -0.13161
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.83 kB
  Total+kin.     4.458       5.257       4.763      -0.359       0.166      -0.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19708306 eV

  energy  without entropy=     -460.94513613  energy(sigma->0) =     -461.07110959
 
 d Force = 0.2062022E-01[ 0.319E-02, 0.381E-01]  d Energy = 0.2063190E-01-0.117E-04
 d Force =-0.8477130E-01[-0.122E+00,-0.479E-01]  d Ewald  =-0.8477161E-01 0.313E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.197083  see above
  kinetic energy EKIN   =         9.717657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.92 K)
  nose potential ES     =        -9.890295
  nose kinetic   EPS    =         0.020957
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348765 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5598
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.81        796.84

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0885: real time    6.6036


--------------------------------------- Iteration   2588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1274
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.5745: real time    1.5759
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7501: real time    1.8008

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1986435E-01  (-0.7784205E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620249 magnetization 

  free energy =  -0.461216947307E+03  energy without entropy=  -0.460964616523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1059
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0685: real time    1.0693
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2701

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7711071E-05  (-0.7692803E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

  free energy =  -0.461216955018E+03  energy without entropy=  -0.460964624983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    0.8883: real time    0.8887
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0072: real time    1.0326

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5559150E-07  (-0.1372092E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620043 magnetization 

  free energy =  -0.461216955073E+03  energy without entropy=  -0.460964624294E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2941: real time    0.2990
    FORHAR:  cpu time    0.2269: real time    0.2287
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.50131  -625.27478  -626.08902    -3.47044     0.09534    -0.36447
  Hartree     4.49822     5.61648     6.27964    -0.86295    -0.57337    -0.21272
  E(xc)    -439.56616  -439.61445  -439.52135    -0.02673     0.01752     0.02083
  Local      22.85989    20.11370    20.55997     1.55843     1.39509     0.63480
  n-local   377.42078   377.42078   377.42078     0.00000     0.00000     0.00000
  augment    17.15535    17.15535    17.15535     0.00000     0.00000     0.00000
  Kinetic   620.45512   623.55587   620.39819     0.83007    -0.60990    -0.58390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41039    11.06145     8.29205    -1.97161     0.32468    -0.50545
  in kB       2.32686     3.47329     2.60370    -0.61909     0.10195    -0.15871
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.85 kB
  Total+kin.     4.507       5.257       4.783      -0.345       0.166      -0.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21695507 eV

  energy  without entropy=     -460.96462429  energy(sigma->0) =     -461.09078968
 
 d Force = 0.1985784E-01[ 0.215E-02, 0.376E-01]  d Energy = 0.1987202E-01-0.142E-04
 d Force =-0.8616872E-01[-0.124E+00,-0.488E-01]  d Ewald  =-0.8616867E-01-0.486E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2194


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.216955  see above
  kinetic energy EKIN   =         9.837160
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.64 K)
  nose potential ES     =        -9.989457
  nose kinetic   EPS    =         0.019720
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349531 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5688
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        803.28        797.15

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9965: real time    6.4878


--------------------------------------- Iteration   2589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1231
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5263: real time    1.5267
       DOS:  cpu time    0.0027: real time    0.0043
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7020: real time    1.7466

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1849965E-01  (-0.7527345E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620529 magnetization 

  free energy =  -0.461235454664E+03  energy without entropy=  -0.460982741161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2694: real time    1.2865

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5866328E-05  (-0.5840961E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823

  free energy =  -0.461235460531E+03  energy without entropy=  -0.460982747165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8456: real time    0.8460
       DOS:  cpu time    0.0023: real time    1.3709
    --------------------------------------------
      LOOP:  cpu time    0.9731: real time    2.3688

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.3410651E-07  (-0.1069784E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620300 magnetization 

  free energy =  -0.461235460565E+03  energy without entropy=  -0.460982747618E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38721  -625.35872  -626.03050    -3.43978     0.07324    -0.39741
  Hartree     4.50206     5.60991     6.38872    -0.84696    -0.57238    -0.21106
  E(xc)    -439.56380  -439.61366  -439.52440    -0.02873     0.01605     0.01943
  Local      22.86828    20.14767    20.30742     1.48066     1.37350     0.56780
  n-local   377.42429   377.42429   377.42429     0.00000     0.00000     0.00000
  augment    17.15557    17.15557    17.15557     0.00000     0.00000     0.00000
  Kinetic   620.36772   623.55800   620.47856     0.87237    -0.56091    -0.57669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45543    11.01157     8.28817    -1.96243     0.32950    -0.59792
  in kB       2.34100     3.45763     2.60248    -0.61620     0.10346    -0.18775
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.87 kB
  Total+kin.     4.556       5.257       4.806      -0.329       0.165      -0.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23546056 eV

  energy  without entropy=     -460.98274762  energy(sigma->0) =     -461.10910409
 
 d Force = 0.1846643E-01[ 0.570E-03, 0.364E-01]  d Energy = 0.1850549E-01-0.391E-04
 d Force =-0.8868592E-01[-0.127E+00,-0.509E-01]  d Ewald  =-0.8868575E-01-0.177E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2232


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.235461  see above
  kinetic energy EKIN   =         9.951915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.20 K)
  nose potential ES     =       -10.084143
  nose kinetic   EPS    =         0.017398
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350290 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6443
    FEWALD:  cpu time    0.0236: real time    0.0244

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        802.81        797.11

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9265: real time    7.8127


--------------------------------------- Iteration   2590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1224
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5902: real time    1.5911
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0615
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7662: real time    1.8112

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1651818E-01  (-0.7931899E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0620915 magnetization 

  free energy =  -0.461251978713E+03  energy without entropy=  -0.460998895193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1229
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0536: real time    1.0547
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2737

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.8725086E-05  (-0.8697543E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0620676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7433
  0.7433

  free energy =  -0.461251987438E+03  energy without entropy=  -0.460998904412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0373: real time    1.0375
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1466: real time    1.1795

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6635901E-07  (-0.1649852E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0620676 magnetization 

  free energy =  -0.461251987505E+03  energy without entropy=  -0.460998904461E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.28286  -625.43070  -625.97067    -3.39974     0.05085    -0.43949
  Hartree     4.50539     5.60412     6.49887    -0.82859    -0.56860    -0.21165
  E(xc)    -439.56454  -439.61386  -439.52691    -0.03056     0.01442     0.01797
  Local      22.88250    20.17479    20.04980     1.40005     1.34465     0.50582
  n-local   377.42772   377.42772   377.42772     0.00000     0.00000     0.00000
  augment    17.15588    17.15588    17.15588     0.00000     0.00000     0.00000
  Kinetic   620.28523   623.55369   620.56777     0.91089    -0.50847    -0.56852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.49782    10.96015     8.29097    -1.94794     0.33285    -0.69586
  in kB       2.35431     3.44148     2.60336    -0.61165     0.10451    -0.21850
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.90 kB
  Total+kin.     4.602       5.257       4.828      -0.311       0.164      -0.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25198750 eV

  energy  without entropy=     -460.99890446  energy(sigma->0) =     -461.12544598
 
 d Force = 0.1651576E-01[-0.160E-02, 0.346E-01]  d Energy = 0.1652694E-01-0.112E-04
 d Force =-0.9221138E-01[-0.130E+00,-0.540E-01]  d Ewald  =-0.9221138E-01-0.163E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.251988  see above
  kinetic energy EKIN   =        10.058283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.51 K)
  nose potential ES     =       -10.171523
  nose kinetic   EPS    =         0.014262
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350965 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5670
    FEWALD:  cpu time    0.0236: real time    0.0242

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        802.81        797.54

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1335: real time    6.5769


--------------------------------------- Iteration   2591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5639: real time    1.5644
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0069: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    1.7421: real time    1.7857

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1400380E-01  (-0.8372638E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0621340 magnetization 

  free energy =  -0.461265991238E+03  energy without entropy=  -0.461012560081E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1234
    SETDIJ:  cpu time    0.0263: real time    0.0274
     EDDAV:  cpu time    1.0618: real time    1.0621
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0595: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2855

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9968568E-05  (-0.9951206E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0621128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.461266001207E+03  energy without entropy=  -0.461012569461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1073
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    0.9491: real time    0.9513
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0680: real time    1.0877

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8823281E-07  (-0.1749874E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0621128 magnetization 

  free energy =  -0.461266001295E+03  energy without entropy=  -0.461012569787E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3336: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2283
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.18820  -625.49078  -625.90866    -3.35019     0.02867    -0.49073
  Hartree     4.50534     5.60109     6.61097    -0.80810    -0.56197    -0.21485
  E(xc)    -439.56847  -439.61496  -439.52883    -0.03220     0.01264     0.01647
  Local      22.90504    20.19271    19.78593     1.31754     1.30871     0.45006
  n-local   377.43212   377.43212   377.43212     0.00000     0.00000     0.00000
  augment    17.15624    17.15624    17.15624     0.00000     0.00000     0.00000
  Kinetic   620.20793   623.54355   620.66576     0.94553    -0.45328    -0.55925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53850    10.90847     8.30202    -1.92741     0.33476    -0.79830
  in kB       2.36708     3.42525     2.60683    -0.60521     0.10511    -0.25067
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.92 kB
  Total+kin.     4.645       5.255       4.850      -0.292       0.162      -0.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26600129 eV

  energy  without entropy=     -461.01256979  energy(sigma->0) =     -461.13928554
 
 d Force = 0.1399918E-01[-0.432E-02, 0.323E-01]  d Energy = 0.1401379E-01-0.146E-04
 d Force =-0.9657543E-01[-0.135E+00,-0.580E-01]  d Ewald  =-0.9657566E-01 0.233E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2359


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0084

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.266001  see above
  kinetic energy EKIN   =        10.152724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.44 K)
  nose potential ES     =       -10.248973
  nose kinetic   EPS    =         0.010682
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351568 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6091
    FEWALD:  cpu time    0.0237: real time    0.0248

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        802.46        797.66

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0462: real time    6.5417


--------------------------------------- Iteration   2592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1474
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5684: real time    1.5705
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.7441: real time    1.8192

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1096251E-01  (-0.8226267E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0621857 magnetization 

  free energy =  -0.461276963720E+03  energy without entropy=  -0.461023211231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1097
    SETDIJ:  cpu time    0.0264: real time    0.0276
     EDDAV:  cpu time    1.0376: real time    1.0378
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2211: real time    1.2403

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7547302E-05  (-0.7511815E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0621722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.6363

  free energy =  -0.461276971268E+03  energy without entropy=  -0.461023219669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9517: real time    0.9519
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0709: real time    1.1010

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5464335E-07  (-0.1477881E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0621722 magnetization 

  free energy =  -0.461276971322E+03  energy without entropy=  -0.461023220112E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.10307  -625.53932  -625.84370    -3.29108     0.00717    -0.55102
  Hartree     4.50551     5.59887     6.72384    -0.78575    -0.55249    -0.22075
  E(xc)    -439.57471  -439.61698  -439.53043    -0.03362     0.01078     0.01500
  Local      22.93138    20.20359    19.51702     1.23419     1.26601     0.40144
  n-local   377.44250   377.44250   377.44250     0.00000     0.00000     0.00000
  augment    17.15670    17.15670    17.15670     0.00000     0.00000     0.00000
  Kinetic   620.13685   623.52804   620.77202     0.97598    -0.39616    -0.54912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58367    10.86190     8.32646    -1.90028     0.33532    -0.90444
  in kB       2.38127     3.41063     2.61450    -0.59669     0.10529    -0.28399
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.94 kB
  Total+kin.     4.685       5.254       4.873      -0.272       0.159      -0.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27697132 eV

  energy  without entropy=     -461.02322011  energy(sigma->0) =     -461.15009572
 
 d Force = 0.1095148E-01[-0.757E-02, 0.295E-01]  d Energy = 0.1097003E-01-0.185E-04
 d Force =-0.1015740E+00[-0.140E+00,-0.627E-01]  d Ewald  =-0.1015746E+00 0.616E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2265


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.276971  see above
  kinetic energy EKIN   =        10.231971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.90 K)
  nose potential ES     =       -10.314163
  nose kinetic   EPS    =         0.007085
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352078 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5584
    FEWALD:  cpu time    0.0245: real time    0.0246

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        801.99        797.07

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0268: real time    6.5335


--------------------------------------- Iteration   2593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1388
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    1.4886: real time    1.4892
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6644: real time    1.7244

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.7478141E-02  (-0.7961553E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0622691 magnetization 

  free energy =  -0.461284449409E+03  energy without entropy=  -0.461030410807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0730: real time    1.0740
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4800706E-05  (-0.4777712E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0622546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.461284454210E+03  energy without entropy=  -0.461030417906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1093
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    0.8641: real time    0.8654
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9736: real time    1.0015

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.8336883E-08  (-0.1049437E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0622546 magnetization 

  free energy =  -0.461284454218E+03  energy without entropy=  -0.461030417580E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.02714  -625.57689  -625.77509    -3.22247    -0.01316    -0.62012
  Hartree     4.50319     5.59912     6.83817    -0.76182    -0.53994    -0.22981
  E(xc)    -439.58154  -439.62011  -439.53239    -0.03482     0.00894     0.01357
  Local      22.96363    20.20584    19.24243     1.15092     1.21659     0.36120
  n-local   377.44914   377.44914   377.44914     0.00000     0.00000     0.00000
  augment    17.15734    17.15734    17.15734     0.00000     0.00000     0.00000
  Kinetic   620.07234   623.50790   620.88601     1.00224    -0.33797    -0.53801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62547    10.81085     8.35411    -1.86594     0.33445    -1.01316
  in kB       2.39440     3.39460     2.62319    -0.58590     0.10502    -0.31813
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.95 kB
  Total+kin.     4.720       5.249       4.893      -0.250       0.155      -0.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28445422 eV

  energy  without entropy=     -461.03041758  energy(sigma->0) =     -461.15743590
 
 d Force = 0.7459297E-02[-0.112E-01, 0.261E-01]  d Energy = 0.7482896E-02-0.236E-04
 d Force =-0.1069521E+00[-0.146E+00,-0.679E-01]  d Ewald  =-0.1069535E+00 0.134E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.284454  see above
  kinetic energy EKIN   =        10.293210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.80 K)
  nose potential ES     =       -10.365138
  nose kinetic   EPS    =         0.003904
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352479 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5818
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        802.73        796.29

    ORTHCH:  cpu time    0.1016: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.8931: real time    6.3506


--------------------------------------- Iteration   2594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    1.4909: real time    1.4915
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6671: real time    1.7042

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.3669089E-02  (-0.8151035E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0623778 magnetization 

  free energy =  -0.461288123299E+03  energy without entropy=  -0.461033840459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1221
    SETDIJ:  cpu time    0.0262: real time    0.0280
     EDDAV:  cpu time    1.0739: real time    1.0743
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2573: real time    1.2923

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4741022E-05  (-0.4717086E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0623664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524

  free energy =  -0.461288128040E+03  energy without entropy=  -0.461033845775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.8728: real time    0.8736
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9983: real time    1.0194

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1515173E-07  (-0.1000368E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0623664 magnetization 

  free energy =  -0.461288128055E+03  energy without entropy=  -0.461033846590E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3335: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2964
    FORHAR:  cpu time    0.2269: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.96000  -625.60438  -625.70231    -3.14452    -0.03180    -0.69770
  Hartree     4.50110     5.60037     6.95301    -0.73658    -0.52454    -0.24205
  E(xc)    -439.58706  -439.62461  -439.53565    -0.03579     0.00714     0.01217
  Local      22.99805    20.20141    18.96365     1.06870     1.16107     0.33015
  n-local   377.46312   377.46312   377.46312     0.00000     0.00000     0.00000
  augment    17.15820    17.15820    17.15820     0.00000     0.00000     0.00000
  Kinetic   620.01510   623.48382   621.00672     1.02425    -0.27962    -0.52618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.67701    10.76643     8.39525    -1.82394     0.33224    -1.12360
  in kB       2.41058     3.38065     2.63610    -0.57272     0.10432    -0.35281
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.97 kB
  Total+kin.     4.754       5.244       4.912      -0.226       0.151      -0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28812806 eV

  energy  without entropy=     -461.03384659  energy(sigma->0) =     -461.16098732
 
 d Force = 0.3687953E-02[-0.151E-01, 0.224E-01]  d Energy = 0.3673837E-02 0.141E-04
 d Force =-0.1124309E+00[-0.152E+00,-0.733E-01]  d Ewald  =-0.1124328E+00 0.191E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.288128  see above
  kinetic energy EKIN   =        10.334286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.08 K)
  nose potential ES     =       -10.400389
  nose kinetic   EPS    =         0.001518
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352714 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5815
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        802.34        795.90

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9130: real time    6.3382


--------------------------------------- Iteration   2595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    1.5652: real time    1.5660
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7408: real time    1.7810

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2452408E-03  (-0.8552529E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625085 magnetization 

  free energy =  -0.461287882799E+03  energy without entropy=  -0.461033395868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0697: real time    1.0701
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8176872E-05  (-0.8143408E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.461287890976E+03  energy without entropy=  -0.461033406729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1059
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.9085: real time    0.9089
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0264: real time    1.0439

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3667992E-07  (-0.1534311E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625028 magnetization 

  free energy =  -0.461287891013E+03  energy without entropy=  -0.461033405541E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2143: real time    0.2144
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2955: real time    0.2963
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.90113  -625.62288  -625.62497    -3.05750    -0.04829    -0.78329
  Hartree     4.49719     5.60342     7.06877    -0.71038    -0.50622    -0.25771
  E(xc)    -439.58990  -439.63067  -439.54107    -0.03656     0.00538     0.01081
  Local      23.03609    20.19008    18.68068     0.98852     1.09979     0.30921
  n-local   377.47763   377.47763   377.47763     0.00000     0.00000     0.00000
  augment    17.15928    17.15928    17.15928     0.00000     0.00000     0.00000
  Kinetic   619.96494   623.45634   621.13335     1.04212    -0.22209    -0.51368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.73260    10.72171     8.44217    -1.77380     0.32856    -1.23468
  in kB       2.42803     3.36661     2.65084    -0.55697     0.10317    -0.38769
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.98 kB
  Total+kin.     4.783       5.237       4.928      -0.201       0.146      -0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28789101 eV

  energy  without entropy=     -461.03340554  energy(sigma->0) =     -461.16064828
 
 d Force =-0.2457294E-03[-0.191E-01, 0.186E-01]  d Energy =-0.2370424E-03-0.869E-05
 d Force =-0.1177046E+00[-0.157E+00,-0.786E-01]  d Ewald  =-0.1177069E+00 0.230E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2179


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.287891  see above
  kinetic energy EKIN   =        10.353751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.69 K)
  nose potential ES     =       -10.418902
  nose kinetic   EPS    =         0.000206
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352836 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5710
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        802.73        796.21

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0090: real time    6.4221


--------------------------------------- Iteration   2596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1653
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.5812: real time    1.5816
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7566: real time    1.8443

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4192931E-02  (-0.9475390E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0626686 magnetization 

  free energy =  -0.461283698045E+03  energy without entropy=  -0.461029050471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0380: real time    1.0386
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0616
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2255: real time    1.2496

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1264579E-04  (-0.1264218E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0626682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  0.7231

  free energy =  -0.461283710691E+03  energy without entropy=  -0.461029063369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1082
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0310: real time    1.0314
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1494: real time    1.1681

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1080334E-06  (-0.1903626E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0626682 magnetization 

  free energy =  -0.461283710799E+03  energy without entropy=  -0.461029064850E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3337: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.84994  -625.63373  -625.54285    -2.96181    -0.06217    -0.87636
  Hartree     4.49425     5.60667     7.18449    -0.68345    -0.48524    -0.27686
  E(xc)    -439.58973  -439.63825  -439.54903    -0.03714     0.00363     0.00948
  Local      23.07423    20.17419    18.39516     0.91123     1.03349     0.29907
  n-local   377.49947   377.49947   377.49947     0.00000     0.00000     0.00000
  augment    17.16061    17.16061    17.16061     0.00000     0.00000     0.00000
  Kinetic   619.92183   623.42640   621.26465     1.05587    -0.16634    -0.50077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79924    10.68387     8.50101    -1.71531     0.32337    -1.34543
  in kB       2.44896     3.35473     2.66931    -0.53861     0.10154    -0.42247
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.99 kB
  Total+kin.     4.810       5.228       4.943      -0.175       0.140      -0.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28371080 eV

  energy  without entropy=     -461.02906485  energy(sigma->0) =     -461.15638782
 
 d Force =-0.4166433E-02[-0.229E-01, 0.146E-01]  d Energy =-0.4180214E-02 0.138E-04
 d Force =-0.1224663E+00[-0.161E+00,-0.835E-01]  d Ewald  =-0.1224694E+00 0.312E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2269


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.283711  see above
  kinetic energy EKIN   =        10.351001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.60 K)
  nose potential ES     =       -10.420197
  nose kinetic   EPS    =         0.000111
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352796 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3754: real time    0.6123
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        803.28        796.45

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1142: real time    6.6209


--------------------------------------- Iteration   2597(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5360: real time    1.5368
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7118: real time    1.7554

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.7840940E-02  (-0.7393619E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628537 magnetization 

  free energy =  -0.461275869751E+03  energy without entropy=  -0.461021098063E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1308
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0602: real time    1.0608
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2823

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7050259E-05  (-0.7052644E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920

  free energy =  -0.461275876801E+03  energy without entropy=  -0.461021108863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9424: real time    0.9430
       DOS:  cpu time    0.0022: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.0697: real time    1.1022

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4752519E-07  (-0.1261854E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628455 magnetization 

  free energy =  -0.461275876849E+03  energy without entropy=  -0.461021106971E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.80576  -625.63842  -625.45592    -2.85794    -0.07301    -0.97628
  Hartree     4.48934     5.61157     7.30001    -0.65624    -0.46139    -0.29964
  E(xc)    -439.58747  -439.64705  -439.55930    -0.03754     0.00186     0.00819
  Local      23.11529    20.15290    18.10792     0.83782     0.96233     0.30039
  n-local   377.52209   377.52209   377.52209     0.00000     0.00000     0.00000
  augment    17.16205    17.16205    17.16205     0.00000     0.00000     0.00000
  Kinetic   619.88497   623.39470   621.39919     1.06566    -0.11319    -0.48739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86902    10.64634     8.56453    -1.64824     0.31660    -1.45473
  in kB       2.47087     3.34294     2.68926    -0.51755     0.09941    -0.45678
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.00 kB
  Total+kin.     4.832       5.217       4.954      -0.148       0.134      -0.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27587685 eV

  energy  without entropy=     -461.02110697  energy(sigma->0) =     -461.14849191
 
 d Force =-0.7861814E-02[-0.265E-01, 0.108E-01]  d Energy =-0.7833950E-02-0.279E-04
 d Force =-0.1264065E+00[-0.165E+00,-0.877E-01]  d Ewald  =-0.1264104E+00 0.385E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2234


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.275877  see above
  kinetic energy EKIN   =        10.326336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.83 K)
  nose potential ES     =       -10.404343
  nose kinetic   EPS    =         0.001223
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352661 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6196
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.16        796.41

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0132: real time    6.5149


--------------------------------------- Iteration   2598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.5860: real time    1.5863
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7621: real time    1.8004

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1128340E-01  (-0.6686222E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630321 magnetization 

  free energy =  -0.461264593401E+03  energy without entropy=  -0.461009731173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1239
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0479: real time    1.0481
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2313: real time    1.2659

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7038983E-05  (-0.7041469E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7322
  0.7322

  free energy =  -0.461264600440E+03  energy without entropy=  -0.461009737618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1272
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9161: real time    0.9167
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0432: real time    1.0742

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4709500E-07  (-0.1193202E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630330 magnetization 

  free energy =  -0.461264600487E+03  energy without entropy=  -0.461009739983E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.76791  -625.63859  -625.36435    -2.74646    -0.08044    -1.08235
  Hartree     4.48574     5.61579     7.41451    -0.62906    -0.43486    -0.32589
  E(xc)    -439.58490  -439.65638  -439.57124    -0.03779     0.00012     0.00694
  Local      23.15570    20.12945    17.82055     0.76910     0.88697     0.31334
  n-local   377.54256   377.54256   377.54256     0.00000     0.00000     0.00000
  augment    17.16360    17.16360    17.16360     0.00000     0.00000     0.00000
  Kinetic   619.85362   623.36237   621.53562     1.07153    -0.06348    -0.47386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93692    10.60732     8.62975    -1.57268     0.30831    -1.56182
  in kB       2.49219     3.33069     2.70974    -0.49382     0.09681    -0.49041
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.00 kB
  Total+kin.     4.848       5.202       4.960      -0.119       0.127      -0.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26460049 eV

  energy  without entropy=     -461.00973998  energy(sigma->0) =     -461.13717023
 
 d Force =-0.1130095E-01[-0.299E-01, 0.728E-02]  d Energy =-0.1127636E-01-0.246E-04
 d Force =-0.1292478E+00[-0.168E+00,-0.909E-01]  d Ewald  =-0.1292524E+00 0.453E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2152


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.264600  see above
  kinetic energy EKIN   =        10.280778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.42 K)
  nose potential ES     =       -10.371946
  nose kinetic   EPS    =         0.003378
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352390 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5768
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.40        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0206: real time    6.4490


--------------------------------------- Iteration   2599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1202
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5406: real time    1.5410
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7160: real time    1.7571

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1438015E-01  (-0.6138218E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632317 magnetization 

  free energy =  -0.461250220293E+03  energy without entropy=  -0.460995288678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0705: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2790

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7521367E-05  (-0.7507937E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  0.7152

  free energy =  -0.461250227814E+03  energy without entropy=  -0.460995301502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1058
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9051: real time    0.9058
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0196: real time    1.0409

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2766683E-07  (-0.1282149E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632365 magnetization 

  free energy =  -0.461250227842E+03  energy without entropy=  -0.460995298819E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.73570  -625.63596  -625.26845    -2.62806    -0.08413    -1.19385
  Hartree     4.48071     5.62054     7.52809    -0.60214    -0.40588    -0.35556
  E(xc)    -439.58404  -439.66540  -439.58409    -0.03786    -0.00156     0.00571
  Local      23.19830    20.10351    17.53371     0.70563     0.80798     0.33816
  n-local   377.56681   377.56681   377.56681     0.00000     0.00000     0.00000
  augment    17.16528    17.16528    17.16528     0.00000     0.00000     0.00000
  Kinetic   619.82703   623.33021   621.67268     1.07369    -0.01792    -0.46021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.00690    10.57349     8.70255    -1.48874     0.29849    -1.66575
  in kB       2.51416     3.32007     2.73260    -0.46746     0.09373    -0.52304
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.00 kB
  Total+kin.     4.859       5.186       4.964      -0.089       0.119      -0.519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25022784 eV

  energy  without entropy=     -460.99529882  energy(sigma->0) =     -461.12276333
 
 d Force =-0.1436927E-01[-0.328E-01, 0.406E-02]  d Energy =-0.1437265E-01 0.338E-05
 d Force =-0.1307276E+00[-0.169E+00,-0.928E-01]  d Ewald  =-0.1307323E+00 0.471E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.250228  see above
  kinetic energy EKIN   =        10.216097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.41 K)
  nose potential ES     =       -10.324131
  nose kinetic   EPS    =         0.006290
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351972 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.6162
    FEWALD:  cpu time    0.0234: real time    0.0242

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        804.06        796.17

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9828: real time    6.4377


--------------------------------------- Iteration   2600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5559: real time    1.5564
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7311: real time    1.7697

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1692663E-01  (-0.5533370E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634452 magnetization 

  free energy =  -0.461233301187E+03  energy without entropy=  -0.460978314163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0716: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2868

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6151851E-05  (-0.6155124E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.6950

  free energy =  -0.461233307338E+03  energy without entropy=  -0.460978318248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1115
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8727: real time    0.8728
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9978: real time    1.0161

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2893330E-07  (-0.1005963E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634480 magnetization 

  free energy =  -0.461233307367E+03  energy without entropy=  -0.460978321392E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0614
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.70844  -625.63230  -625.16872    -2.50345    -0.08382    -1.30999
  Hartree     4.47718     5.62383     7.63928    -0.57572    -0.37458    -0.38858
  E(xc)    -439.58632  -439.67336  -439.59730    -0.03773    -0.00310     0.00450
  Local      23.24002    20.07808    17.25004     0.64804     0.72593     0.37504
  n-local   377.59612   377.59612   377.59612     0.00000     0.00000     0.00000
  augment    17.16701    17.16701    17.16701     0.00000     0.00000     0.00000
  Kinetic   619.80398   623.29928   621.80847     1.07213     0.02282    -0.44672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07806    10.54718     8.78341    -1.39673     0.28725    -1.76576
  in kB       2.53651     3.31181     2.75799    -0.43857     0.09020    -0.55445
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.00 kB
  Total+kin.     4.865       5.170       4.966      -0.058       0.111      -0.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23330737 eV

  energy  without entropy=     -460.97832139  energy(sigma->0) =     -461.10581438
 
 d Force =-0.1691824E-01[-0.351E-01, 0.131E-02]  d Energy =-0.1692047E-01 0.223E-05
 d Force =-0.1306353E+00[-0.168E+00,-0.932E-01]  d Ewald  =-0.1306406E+00 0.524E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.233307  see above
  kinetic energy EKIN   =        10.134767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.88 K)
  nose potential ES     =       -10.262494
  nose kinetic   EPS    =         0.009581
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351453 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6209
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        804.10        796.37

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9773: real time    6.4115


--------------------------------------- Iteration   2601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5533: real time    1.5535
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7285: real time    1.7675

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1886626E-01  (-0.5527629E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636553 magnetization 

  free energy =  -0.461214441076E+03  energy without entropy=  -0.460959391039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1269
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2922

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4886958E-05  (-0.4880134E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6656
  0.6656

  free energy =  -0.461214445963E+03  energy without entropy=  -0.460959401291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1186
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time    0.8470: real time    0.8472
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9691: real time    0.9949

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.3280547E-08  (-0.8935319E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636608 magnetization 

  free energy =  -0.461214445966E+03  energy without entropy=  -0.460959398897E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.68548  -625.62935  -625.06584    -2.37344    -0.07930    -1.42998
  Hartree     4.47253     5.62656     7.74810    -0.55008    -0.34106    -0.42485
  E(xc)    -439.59203  -439.67975  -439.61062    -0.03737    -0.00448     0.00333
  Local      23.28338    20.05340    16.97067     0.59681     0.64130     0.42393
  n-local   377.62187   377.62187   377.62187     0.00000     0.00000     0.00000
  augment    17.16877    17.16877    17.16877     0.00000     0.00000     0.00000
  Kinetic   619.78392   623.27004   621.94127     1.06708     0.05821    -0.43348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.14146    10.52005     8.86274    -1.29699     0.27467    -1.86106
  in kB       2.55641     3.30329     2.78289    -0.40726     0.08624    -0.58437
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.99 kB
  Total+kin.     4.865       5.152       4.965      -0.026       0.103      -0.563


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21444597 eV

  energy  without entropy=     -460.95939890  energy(sigma->0) =     -461.08692243
 
 d Force =-0.1884341E-01[-0.368E-01,-0.866E-03]  d Energy =-0.1886140E-01 0.180E-04
 d Force =-0.1288074E+00[-0.166E+00,-0.919E-01]  d Ewald  =-0.1288122E+00 0.478E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2160


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.214446  see above
  kinetic energy EKIN   =        10.039816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.93 K)
  nose potential ES     =       -10.189039
  nose kinetic   EPS    =         0.012837
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350832 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6768
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.27 KBytes
  max/ min on nodes  :        803.98        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9392: real time    6.4504


--------------------------------------- Iteration   2602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1247
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5012: real time    1.5018
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.6796: real time    1.7241

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.2008099E-01  (-0.5332690E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0638603 magnetization 

  free energy =  -0.461194364974E+03  energy without entropy=  -0.460939239733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2460: real time    1.2665

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5608829E-05  (-0.5610675E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0638675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589

  free energy =  -0.461194370583E+03  energy without entropy=  -0.460939243329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1133
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8848: real time    0.8850
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0098: real time    1.0289

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2986781E-07  (-0.9833884E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0638675 magnetization 

  free energy =  -0.461194370613E+03  energy without entropy=  -0.460939246505E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3354
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.66620  -625.62881  -624.96053    -2.23882    -0.07042    -1.55302
  Hartree     4.46895     5.62720     7.85365    -0.52558    -0.30550    -0.46414
  E(xc)    -439.60039  -439.68450  -439.62403    -0.03675    -0.00568     0.00223
  Local      23.32573    20.03226    16.69785     0.55247     0.55458     0.48452
  n-local   377.64749   377.64749   377.64749     0.00000     0.00000     0.00000
  augment    17.17048    17.17048    17.17048     0.00000     0.00000     0.00000
  Kinetic   619.76614   623.24304   622.06923     1.05860     0.08785    -0.42073
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20071    10.49567     8.94265    -1.19007     0.26084    -1.95113
  in kB       2.57502     3.29564     2.80799    -0.37368     0.08190    -0.61265
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.98 kB
  Total+kin.     4.861       5.133       4.961       0.007       0.094      -0.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19437061 eV

  energy  without entropy=     -460.93924650  energy(sigma->0) =     -461.06680856
 
 d Force =-0.2008599E-01[-0.378E-01,-0.234E-02]  d Energy =-0.2007535E-01-0.106E-04
 d Force =-0.1251290E+00[-0.161E+00,-0.889E-01]  d Ewald  =-0.1251343E+00 0.530E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.194371  see above
  kinetic energy EKIN   =         9.934645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.66 K)
  nose potential ES     =       -10.106110
  nose kinetic   EPS    =         0.015661
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350175 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6332
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        804.45        796.21

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9263: real time    6.3754


--------------------------------------- Iteration   2603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1214
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5976: real time    1.5981
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7735: real time    1.8145

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2060945E-01  (-0.5750510E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0640571 magnetization 

  free energy =  -0.461173761129E+03  energy without entropy=  -0.460918523881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1232
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2788

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7282173E-05  (-0.7260369E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0640684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.461173768411E+03  energy without entropy=  -0.460918536473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1105
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9292: real time    0.9294
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0423: real time    1.0687

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3800551E-07  (-0.1357600E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0640684 magnetization 

  free energy =  -0.461173768449E+03  energy without entropy=  -0.460918533347E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.65005  -625.63225  -624.85367    -2.10043    -0.05705    -1.67833
  Hartree     4.46440     5.62607     7.95557    -0.50238    -0.26809    -0.50616
  E(xc)    -439.60995  -439.68787  -439.63759    -0.03591    -0.00666     0.00128
  Local      23.36875    20.01574    16.43336     0.51528     0.46627     0.55638
  n-local   377.67703   377.67703   377.67703     0.00000     0.00000     0.00000
  augment    17.17212    17.17212    17.17212     0.00000     0.00000     0.00000
  Kinetic   619.75065   623.21810   622.19051     1.04685     0.11149    -0.40850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26147    10.47745     9.02585    -1.07659     0.24595    -2.03533
  in kB       2.59410     3.28991     2.83411    -0.33805     0.07723    -0.63909
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.98 kB
  Total+kin.     4.854       5.115       4.956       0.041       0.086      -0.600


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17376845 eV

  energy  without entropy=     -460.91853335  energy(sigma->0) =     -461.04615090
 
 d Force =-0.2060013E-01[-0.380E-01,-0.315E-02]  d Energy =-0.2060216E-01 0.204E-05
 d Force =-0.1195570E+00[-0.155E+00,-0.840E-01]  d Ewald  =-0.1195621E+00 0.515E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2130


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.173768  see above
  kinetic energy EKIN   =         9.822887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.19 K)
  nose potential ES     =       -10.016301
  nose kinetic   EPS    =         0.017717
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349465 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.6388
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6405.70 KBytes
  max/ min on nodes  :        804.57        795.94

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0470: real time    6.5256


--------------------------------------- Iteration   2604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5959: real time    1.5962
       DOS:  cpu time    0.0025: real time    0.0058
    CHARGE:  cpu time    0.0596: real time    0.0611
    MIXING:  cpu time    0.0062: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.7737: real time    1.8266

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2038264E-01  (-0.6348805E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0642489 magnetization 

  free energy =  -0.461153385775E+03  energy without entropy=  -0.460897996070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0276
     EDDAV:  cpu time    1.0709: real time    1.0748
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0596: real time    0.0624
    MIXING:  cpu time    0.0044: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2443: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7525281E-05  (-0.7530730E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0642594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

  free energy =  -0.461153393300E+03  energy without entropy=  -0.460898001328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1580
    SETDIJ:  cpu time    0.0262: real time    0.0289
     EDDAV:  cpu time    0.8828: real time    0.8841
       DOS:  cpu time    0.0023: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    0.9915: real time    1.0869

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4442927E-07  (-0.1226346E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0642594 magnetization 

  free energy =  -0.461153393345E+03  energy without entropy=  -0.460898004441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0679
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3367
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2967
    FORHAR:  cpu time    0.2267: real time    0.2309
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.63653  -625.64117  -624.74617    -1.95912    -0.03914    -1.80514
  Hartree     4.46078     5.62203     8.05284    -0.48058    -0.22917    -0.55070
  E(xc)    -439.61927  -439.69037  -439.65127    -0.03487    -0.00738     0.00050
  Local      23.41000    20.00627    16.17969     0.48535     0.37697     0.63910
  n-local   377.70639   377.70639   377.70639     0.00000     0.00000     0.00000
  augment    17.17365    17.17365    17.17365     0.00000     0.00000     0.00000
  Kinetic   619.73713   623.19568   622.30299     1.03190     0.12900    -0.39699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32067    10.46098     9.10663    -0.95732     0.23029    -2.11323
  in kB       2.61268     3.28474     2.85948    -0.30060     0.07231    -0.66355
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.96 kB
  Total+kin.     4.845       5.098       4.950       0.075       0.077      -0.616


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15339334 eV

  energy  without entropy=     -460.89800444  energy(sigma->0) =     -461.02569889
 
 d Force =-0.2038773E-01[-0.376E-01,-0.317E-02]  d Energy =-0.2037510E-01-0.126E-04
 d Force =-0.1120923E+00[-0.147E+00,-0.772E-01]  d Ewald  =-0.1120970E+00 0.465E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2306


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.153393  see above
  kinetic energy EKIN   =         9.708236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.63 K)
  nose potential ES     =        -9.922369
  nose kinetic   EPS    =         0.018774
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348752 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.7036
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        804.18        796.02

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9881: real time    6.7203


--------------------------------------- Iteration   2605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1256
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5619: real time    1.5625
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7380: real time    1.7836

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1949262E-01  (-0.6467567E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0644278 magnetization 

  free energy =  -0.461133900684E+03  energy without entropy=  -0.460878299548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1194
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0682: real time    1.0686
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2818

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7266903E-05  (-0.7256229E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0644420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.461133907951E+03  energy without entropy=  -0.460878311269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8653: real time    0.8657
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9897: real time    1.0120

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.4264029E-07  (-0.1158460E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0644420 magnetization 

  free energy =  -0.461133907993E+03  energy without entropy=  -0.460878308610E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.62523  -625.65683  -624.63902    -1.81573    -0.01665    -1.93271
  Hartree     4.45623     5.61537     8.14514    -0.46033    -0.18886    -0.59746
  E(xc)    -439.62729  -439.69247  -439.66476    -0.03369    -0.00779    -0.00008
  Local      23.45107    20.00483    15.93844     0.46276     0.28702     0.73206
  n-local   377.72173   377.72173   377.72173     0.00000     0.00000     0.00000
  augment    17.17508    17.17508    17.17508     0.00000     0.00000     0.00000
  Kinetic   619.72566   623.17533   622.40515     1.01395     0.14040    -0.38630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.36577    10.43155     9.17027    -0.83304     0.21412    -2.18449
  in kB       2.62685     3.27550     2.87946    -0.26157     0.06723    -0.68593
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.95 kB
  Total+kin.     4.831       5.077       4.938       0.110       0.069      -0.629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13390799 eV

  energy  without entropy=     -460.87830861  energy(sigma->0) =     -461.00610830
 
 d Force =-0.1945767E-01[-0.364E-01,-0.254E-02]  d Energy =-0.1948535E-01 0.277E-04
 d Force =-0.1027983E+00[-0.137E+00,-0.685E-01]  d Ewald  =-0.1028026E+00 0.427E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2290


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.133908  see above
  kinetic energy EKIN   =         9.594320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.09 K)
  nose potential ES     =        -9.827142
  nose kinetic   EPS    =         0.018728
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348003 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3741: real time    0.6701
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        803.71        796.25

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9672: real time    6.4904


--------------------------------------- Iteration   2606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1232
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5025: real time    1.5033
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6773: real time    1.7210

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1775324E-01  (-0.6428745E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0645859 magnetization 

  free energy =  -0.461116154707E+03  energy without entropy=  -0.460860285003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1225
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.0824: real time    1.0832
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2706: real time    1.2998

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4832310E-05  (-0.4821968E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0645954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5758
  0.5758

  free energy =  -0.461116159539E+03  energy without entropy=  -0.460860286095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1087
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8380: real time    0.8383
       DOS:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.9621: real time    0.9768

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2939487E-08  (-0.9254601E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0645954 magnetization 

  free energy =  -0.461116159542E+03  energy without entropy=  -0.460860289722E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3435
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.61578  -625.68031  -624.53321    -1.67106     0.01041    -2.06034
  Hartree     4.45223     5.60513     8.23160    -0.44181    -0.14738    -0.64614
  E(xc)    -439.63355  -439.69447  -439.67758    -0.03241    -0.00791    -0.00047
  Local      23.49016    20.01342    15.71176     0.44757     0.19686     0.83465
  n-local   377.73635   377.73635   377.73635     0.00000     0.00000     0.00000
  augment    17.17626    17.17626    17.17626     0.00000     0.00000     0.00000
  Kinetic   619.71584   623.15692   622.49526     0.99304     0.14567    -0.37664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.41002    10.40181     9.22895    -0.70467     0.19764    -2.24894
  in kB       2.64074     3.26616     2.89789    -0.22127     0.06206    -0.70617
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.93 kB
  Total+kin.     4.816       5.057       4.925       0.145       0.061      -0.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11615954 eV

  energy  without entropy=     -460.86028972  energy(sigma->0) =     -460.98822463
 
 d Force =-0.1777940E-01[-0.344E-01,-0.115E-02]  d Energy =-0.1774845E-01-0.310E-04
 d Force =-0.9177364E-01[-0.125E+00,-0.581E-01]  d Ewald  =-0.9177747E-01 0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2303


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.116160  see above
  kinetic energy EKIN   =         9.484649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.68 K)
  nose potential ES     =        -9.733433
  nose kinetic   EPS    =         0.017605
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347338 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6275
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        804.10        796.02

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8833: real time    6.3739


--------------------------------------- Iteration   2607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1283
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.4797: real time    1.4804
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6557: real time    1.7060

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1548477E-01  (-0.6963251E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0647120 magnetization 

  free energy =  -0.461100674769E+03  energy without entropy=  -0.460844469449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1200: real time    1.1205
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.3062: real time    1.3279

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.5234551E-05  (-0.5229110E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0647258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006

  free energy =  -0.461100680004E+03  energy without entropy=  -0.460844477887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1274
    SETDIJ:  cpu time    0.0264: real time    0.0275
     EDDAV:  cpu time    0.9853: real time    0.9859
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1069: real time    1.1468

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4379035E-07  (-0.1044350E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0647258 magnetization 

  free energy =  -0.461100680048E+03  energy without entropy=  -0.460844475655E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.60789  -625.71250  -624.42974    -1.52589     0.04201    -2.18737
  Hartree     4.44728     5.59163     8.31193    -0.42506    -0.10484    -0.69652
  E(xc)    -439.63805  -439.69645  -439.68907    -0.03105    -0.00781    -0.00068
  Local      23.52862    20.03266    15.50106     0.43965     0.10678     0.94626
  n-local   377.75101   377.75101   377.75101     0.00000     0.00000     0.00000
  augment    17.17726    17.17726    17.17726     0.00000     0.00000     0.00000
  Kinetic   619.70802   623.13991   622.57215     0.96931     0.14497    -0.36817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45477    10.37204     9.28311    -0.57304     0.18111    -2.30649
  in kB       2.65479     3.25681     2.91489    -0.17993     0.05687    -0.72424
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.92 kB
  Total+kin.     4.803       5.038       4.912       0.180       0.053      -0.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10068005 eV

  energy  without entropy=     -460.84447566  energy(sigma->0) =     -460.97257785
 
 d Force =-0.1546275E-01[-0.319E-01, 0.956E-03]  d Energy =-0.1547949E-01 0.167E-04
 d Force =-0.7916463E-01[-0.112E+00,-0.461E-01]  d Ewald  =-0.7916793E-01 0.329E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2315


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.100680  see above
  kinetic energy EKIN   =         9.382397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.51 K)
  nose potential ES     =        -9.643945
  nose kinetic   EPS    =         0.015558
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346671 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6224
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        804.41        795.62

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0550: real time    6.5515


--------------------------------------- Iteration   2608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1248
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5799: real time    1.5802
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7551: real time    1.8019

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1260411E-01  (-0.8673922E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0648144 magnetization 

  free energy =  -0.461088075898E+03  energy without entropy=  -0.460831478526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0694: real time    1.0698
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6834810E-05  (-0.6808614E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0648285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5959
  0.5959

  free energy =  -0.461088082733E+03  energy without entropy=  -0.460831481542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1139
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8799: real time    0.8804
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0068: real time    1.0242

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1838453E-07  (-0.1171223E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0648285 magnetization 

  free energy =  -0.461088082751E+03  energy without entropy=  -0.460831484603E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.60132  -625.75403  -624.32961    -1.38095     0.07811    -2.31315
  Hartree     4.44286     5.57425     8.38535    -0.41005    -0.06155    -0.74818
  E(xc)    -439.64100  -439.69846  -439.69861    -0.02961    -0.00754    -0.00074
  Local      23.56475    20.06384    15.30828     0.43877     0.01728     1.06606
  n-local   377.76070   377.76070   377.76070     0.00000     0.00000     0.00000
  augment    17.17806    17.17806    17.17806     0.00000     0.00000     0.00000
  Kinetic   619.70222   623.12422   622.63452     0.94276     0.13843    -0.36114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49477    10.33709     9.32720    -0.43909     0.16473    -2.35715
  in kB       2.66735     3.24584     2.92874    -0.13787     0.05173    -0.74014
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.90 kB
  Total+kin.     4.789       5.019       4.898       0.215       0.046      -0.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08808275 eV

  energy  without entropy=     -460.83148460  energy(sigma->0) =     -460.95978368
 
 d Force =-0.1261515E-01[-0.288E-01, 0.360E-02]  d Energy =-0.1259730E-01-0.179E-04
 d Force =-0.6515559E-01[-0.978E-01,-0.326E-01]  d Ewald  =-0.6515808E-01 0.248E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2383


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088083  see above
  kinetic energy EKIN   =         9.290346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.65 K)
  nose potential ES     =        -9.561204
  nose kinetic   EPS    =         0.012838
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346103 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6835
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        804.96        796.02

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0041: real time    6.5438


--------------------------------------- Iteration   2609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1246
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5844: real time    1.5853
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7598: real time    1.8056

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.9243849E-02  (-0.8423613E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0648921 magnetization 

  free energy =  -0.461078838884E+03  energy without entropy=  -0.460821792843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0699: real time    1.0701
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2571: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7884265E-05  (-0.7878499E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0649055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.461078846768E+03  energy without entropy=  -0.460821803122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1342
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9270: real time    0.9274
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0361: real time    1.0921

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5498941E-07  (-0.1245998E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0649055 magnetization 

  free energy =  -0.461078846823E+03  energy without entropy=  -0.460821801113E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.59590  -625.80535  -624.23376    -1.23694     0.11867    -2.43706
  Hartree     4.43739     5.55329     8.45154    -0.39683    -0.01764    -0.80068
  E(xc)    -439.64261  -439.70058  -439.70570    -0.02806    -0.00713    -0.00067
  Local      23.59998    20.10729    15.13467     0.44466    -0.07144     1.19311
  n-local   377.77285   377.77285   377.77285     0.00000     0.00000     0.00000
  augment    17.17867    17.17867    17.17867     0.00000     0.00000     0.00000
  Kinetic   619.69882   623.10922   622.68147     0.91359     0.12630    -0.35564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53771    10.30391     9.36826    -0.30358     0.14876    -2.40095
  in kB       2.68084     3.23542     2.94163    -0.09532     0.04671    -0.75390
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.89 kB
  Total+kin.     4.779       5.004       4.886       0.250       0.039      -0.665


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07884682 eV

  energy  without entropy=     -460.82180111  energy(sigma->0) =     -460.95032397
 
 d Force =-0.9245115E-02[-0.252E-01, 0.674E-02]  d Energy =-0.9235929E-02-0.919E-05
 d Force =-0.4995618E-01[-0.821E-01,-0.178E-01]  d Ewald  =-0.4995750E-01 0.133E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.078847  see above
  kinetic energy EKIN   =         9.210956
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.18 K)
  nose potential ES     =        -9.487481
  nose kinetic   EPS    =         0.009766
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345606 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6019
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        804.61        796.13

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0419: real time    6.5912


--------------------------------------- Iteration   2610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4117: real time    1.4125
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.5873: real time    1.6286

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.5449231E-02  (-0.8097419E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0649465 magnetization 

  free energy =  -0.461073397537E+03  energy without entropy=  -0.460815869071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1207
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0495: real time    1.0501
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2392: real time    1.2664

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3425822E-05  (-0.3406644E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0649532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6940
  0.6940

  free energy =  -0.461073400963E+03  energy without entropy=  -0.460815868903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8219: real time    0.8228
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9384: real time    0.9669

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1342005E-07  (-0.7628850E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0649532 magnetization 

  free energy =  -0.461073400950E+03  energy without entropy=  -0.460815871731E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.59148  -625.86663  -624.14307    -1.09450     0.16361    -2.55852
  Hartree     4.43228     5.52824     8.51003    -0.38547     0.02673    -0.85379
  E(xc)    -439.64285  -439.70291  -439.70998    -0.02639    -0.00656    -0.00049
  Local      23.63276    20.16383    14.98168     0.45713    -0.15906     1.32668
  n-local   377.77794   377.77794   377.77794     0.00000     0.00000     0.00000
  augment    17.17905    17.17905    17.17905     0.00000     0.00000     0.00000
  Kinetic   619.69766   623.09489   622.71224     0.88186     0.10874    -0.35195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.57387    10.26292     9.39639    -0.16737     0.13346    -2.43807
  in kB       2.69219     3.22255     2.95046    -0.05255     0.04191    -0.76555
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.88 kB
  Total+kin.     4.769       4.988       4.873       0.285       0.033      -0.669


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07340095 eV

  energy  without entropy=     -460.81587173  energy(sigma->0) =     -460.94463634
 
 d Force =-0.5419825E-02[-0.212E-01, 0.104E-01]  d Energy =-0.5445873E-02 0.260E-04
 d Force =-0.3380920E-01[-0.656E-01,-0.197E-02]  d Ewald  =-0.3380989E-01 0.684E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2187


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.073401  see above
  kinetic energy EKIN   =         9.146284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.17 K)
  nose potential ES     =        -9.424735
  nose kinetic   EPS    =         0.006685
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345167 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.7253
    FEWALD:  cpu time    0.0238: real time    0.0245

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        803.44        796.17

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.7410: real time    6.3173


--------------------------------------- Iteration   2611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5621: real time    1.5625
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7371: real time    1.7787

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1278357E-02  (-0.8965934E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649618 magnetization 

  free energy =  -0.461072122606E+03  energy without entropy=  -0.460814089726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0608: real time    1.0612
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4940825E-05  (-0.4947896E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7196
  0.7196

  free energy =  -0.461072127546E+03  energy without entropy=  -0.460814096002E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8777: real time    0.8781
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0068: real time    1.0288

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3577406E-07  (-0.7985793E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649634 magnetization 

  free energy =  -0.461072127582E+03  energy without entropy=  -0.460814094387E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.58797  -625.93785  -624.05840    -0.95420     0.21287    -2.67693
  Hartree     4.42585     5.49972     8.56049    -0.37587     0.07142    -0.90726
  E(xc)    -439.64157  -439.70548  -439.71124    -0.02459    -0.00580    -0.00020
  Local      23.66459    20.23301    14.85048     0.47569    -0.24539     1.46601
  n-local   377.77726   377.77726   377.77726     0.00000     0.00000     0.00000
  augment    17.17913    17.17913    17.17913     0.00000     0.00000     0.00000
  Kinetic   619.69942   623.08039   622.72601     0.84776     0.08612    -0.35012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60521    10.21469     9.41223    -0.03122     0.11923    -2.46851
  in kB       2.70203     3.20741     2.95543    -0.00980     0.03744    -0.77511
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.86 kB
  Total+kin.     4.761       4.974       4.859       0.319       0.027      -0.672


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07212758 eV

  energy  without entropy=     -460.81409439  energy(sigma->0) =     -460.94311098
 
 d Force =-0.1278942E-02[-0.170E-01, 0.144E-01]  d Energy =-0.1273367E-02-0.557E-05
 d Force =-0.1697096E-01[-0.486E-01, 0.146E-01]  d Ewald  =-0.1697043E-01-0.530E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2239


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.072128  see above
  kinetic energy EKIN   =         9.097895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.67 K)
  nose potential ES     =        -9.374563
  nose kinetic   EPS    =         0.003930
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344865 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.6282
    FEWALD:  cpu time    0.0239: real time    0.0245

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        803.91        796.68

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9855: real time    6.4572


--------------------------------------- Iteration   2612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1241
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8397: real time    0.8400
       DOS:  cpu time    0.0024: real time    0.0041
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.0151: real time    1.0607

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3086485E-02  (-0.8525026E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0649335 magnetization 

  free energy =  -0.461075214031E+03  energy without entropy=  -0.460816682895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1618: real time    1.1621
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3460: real time    1.3661

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.1763252E-05  (-0.1739986E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0649360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374

  free energy =  -0.461075215795E+03  energy without entropy=  -0.460816682195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8167: real time    0.8172
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9444: real time    0.9631

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2940715E-07  (-0.4613595E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0649360 magnetization 

  free energy =  -0.461075215765E+03  energy without entropy=  -0.460816684205E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2968
    FORHAR:  cpu time    0.2287: real time    0.2291
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.58528  -626.01874  -623.98049    -0.81660     0.26635    -2.79174
  Hartree     4.41976     5.46722     8.60225    -0.36778     0.11617    -0.96064
  E(xc)    -439.63846  -439.70818  -439.70936    -0.02267    -0.00481     0.00019
  Local      23.69350    20.31515    14.74267     0.49963    -0.33007     1.61009
  n-local   377.77562   377.77562   377.77562     0.00000     0.00000     0.00000
  augment    17.17892    17.17892    17.17892     0.00000     0.00000     0.00000
  Kinetic   619.70438   623.06586   622.72214     0.81140     0.05869    -0.35031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63695    10.16436     9.42024     0.10399     0.10633    -2.49241
  in kB       2.71200     3.19160     2.95795     0.03265     0.03339    -0.78262
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.86 kB
  Total+kin.     4.756       4.962       4.847       0.353       0.022      -0.673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07521577 eV

  energy  without entropy=     -460.81668420  energy(sigma->0) =     -460.94594998
 
 d Force = 0.3075233E-02[-0.125E-01, 0.187E-01]  d Energy = 0.3088183E-02-0.129E-04
 d Force = 0.2793505E-03[-0.312E-01, 0.317E-01]  d Ewald  = 0.2809876E-03-0.164E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.075216  see above
  kinetic energy EKIN   =         9.066910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.70 K)
  nose potential ES     =        -9.338158
  nose kinetic   EPS    =         0.001781
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344683 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6318
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        803.71        796.48

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.2929: real time    5.7456


--------------------------------------- Iteration   2613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1072: real time    1.1076
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2828: real time    1.3240

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.7495165E-02  (-0.8421644E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0648765 magnetization 

  free energy =  -0.461082710959E+03  energy without entropy=  -0.460823711350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0714: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2564: real time    1.2767

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1990347E-05  (-0.1981463E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0648785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747

  free energy =  -0.461082712950E+03  energy without entropy=  -0.460823714346E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1103
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8187: real time    0.8191
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9434: real time    0.9579

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1228273E-08  (-0.4189620E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0648785 magnetization 

  free energy =  -0.461082712949E+03  energy without entropy=  -0.460823712908E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.58335  -626.10880  -623.91002    -0.68216     0.32397    -2.90236
  Hartree     4.41266     5.43141     8.63534    -0.36127     0.16099    -1.01360
  E(xc)    -439.63341  -439.71061  -439.70437    -0.02064    -0.00360     0.00069
  Local      23.72058    20.40937    14.65884     0.52856    -0.41310     1.75798
  n-local   377.76187   377.76187   377.76187     0.00000     0.00000     0.00000
  augment    17.17846    17.17846    17.17846     0.00000     0.00000     0.00000
  Kinetic   619.71360   623.05059   622.70054     0.77311     0.02684    -0.35252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65893    10.10079     9.40917     0.23761     0.09510    -2.50980
  in kB       2.71890     3.17164     2.95448     0.07461     0.02986    -0.78808
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.84 kB
  Total+kin.     4.752       4.949       4.833       0.386       0.018      -0.672


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08271295 eV

  energy  without entropy=     -460.82371291  energy(sigma->0) =     -460.95321293
 
 d Force = 0.7489546E-02[-0.811E-02, 0.231E-01]  d Energy = 0.7497183E-02-0.764E-05
 d Force = 0.1766734E-01[-0.137E-01, 0.491E-01]  d Ewald  = 0.1766966E-01-0.232E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.082713  see above
  kinetic energy EKIN   =         9.053949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.30 K)
  nose potential ES     =        -9.316286
  nose kinetic   EPS    =         0.000438
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344612 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6040
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.49 KBytes
  max/ min on nodes  :        803.32        796.45

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.4671: real time    5.8786


--------------------------------------- Iteration   2614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3361: real time    1.3365
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.5110: real time    1.5504

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.1187173E-01  (-0.8641057E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647955 magnetization 

  free energy =  -0.461094584675E+03  energy without entropy=  -0.460835178532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0503: real time    1.0506
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2324: real time    1.2627

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2352603E-05  (-0.2335619E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418

  free energy =  -0.461094587028E+03  energy without entropy=  -0.460835178264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8280: real time    0.8286
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9524: real time    0.9737

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1756098E-07  (-0.5511492E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647927 magnetization 

  free energy =  -0.461094587010E+03  energy without entropy=  -0.460835179801E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3338: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58214  -626.20736  -623.84759    -0.55131     0.38565    -3.00819
  Hartree     4.40579     5.39233     8.65948    -0.35612     0.20565    -1.06576
  E(xc)    -439.62652  -439.71224  -439.69643    -0.01855    -0.00222     0.00131
  Local      23.74432    20.51502    14.59998     0.56171    -0.49411     1.90871
  n-local   377.74643   377.74643   377.74643     0.00000     0.00000     0.00000
  augment    17.17778    17.17778    17.17778     0.00000     0.00000     0.00000
  Kinetic   619.72749   623.03467   622.66094     0.73307    -0.00927    -0.35686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68167    10.03514     9.38910     0.36880     0.08571    -2.52080
  in kB       2.72604     3.15103     2.94817     0.11580     0.02691    -0.79153
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.84 kB
  Total+kin.     4.752       4.940       4.821       0.418       0.015      -0.669


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09458701 eV

  energy  without entropy=     -460.83517980  energy(sigma->0) =     -460.96488341
 
 d Force = 0.1188309E-01[-0.366E-02, 0.274E-01]  d Energy = 0.1187406E-01 0.903E-05
 d Force = 0.3492028E-01[ 0.346E-02, 0.664E-01]  d Ewald  = 0.3492363E-01-0.335E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.094587  see above
  kinetic energy EKIN   =         9.059210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.46 K)
  nose potential ES     =        -9.309266
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344643 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6062
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        803.63        796.25

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.6785: real time    6.1080


--------------------------------------- Iteration   2615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.2854: real time    1.2860
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4610: real time    1.5011

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.1615949E-01  (-0.9088645E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0646834 magnetization 

  free energy =  -0.461110746513E+03  energy without entropy=  -0.460851021509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1179
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.0838: real time    1.0841
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2743: real time    1.2957

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2477421E-05  (-0.2483654E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0646746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  0.7190

  free energy =  -0.461110748991E+03  energy without entropy=  -0.460851024996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8058: real time    0.8063
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9318: real time    0.9535

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.6448317E-08  (-0.4962149E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0646746 magnetization 

  free energy =  -0.461110748997E+03  energy without entropy=  -0.460851023590E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3335: real time    0.3340
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.58160  -626.31352  -623.79373    -0.42443     0.45126    -3.10862
  Hartree     4.39820     5.35049     8.67441    -0.35227     0.25010    -1.11690
  E(xc)    -439.61814  -439.71231  -439.68577    -0.01645    -0.00070     0.00205
  Local      23.76535    20.63089    14.56682     0.59845    -0.57299     2.06139
  n-local   377.72251   377.72251   377.72251     0.00000     0.00000     0.00000
  augment    17.17683    17.17683    17.17683     0.00000     0.00000     0.00000
  Kinetic   619.74684   623.01774   622.60344     0.69177    -0.04915    -0.36315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69849     9.96114     9.35302     0.49708     0.07851    -2.52524
  in kB       2.73132     3.12779     2.93684     0.15608     0.02465    -0.79292
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.83 kB
  Total+kin.     4.755       4.930       4.807       0.449       0.013      -0.665


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11074900 eV

  energy  without entropy=     -460.85102359  energy(sigma->0) =     -460.98088629
 
 d Force = 0.1614373E-01[ 0.512E-03, 0.318E-01]  d Energy = 0.1616199E-01-0.183E-04
 d Force = 0.5175986E-01[ 0.201E-01, 0.834E-01]  d Ewald  = 0.5176418E-01-0.432E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.110749  see above
  kinetic energy EKIN   =         9.082441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.19 K)
  nose potential ES     =        -9.316969
  nose kinetic   EPS    =         0.000458
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344819 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.6144
    FEWALD:  cpu time    0.0235: real time    0.0252

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        802.97        795.51

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.6584: real time    6.0933


--------------------------------------- Iteration   2616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.3239: real time    1.3243
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.4990: real time    1.5444

 eigenvalue-minimisations  :   724
 total energy-change (2. order) :-0.2017729E-01  (-0.1090294E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0645356 magnetization 

  free energy =  -0.461130926278E+03  energy without entropy=  -0.460871003817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0697: real time    1.0701
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2724938E-05  (-0.2691494E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0645245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5980
  0.5980

  free energy =  -0.461130929003E+03  energy without entropy=  -0.460871004425E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1060
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8035: real time    0.8040
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9248: real time    0.9386

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.1220678E-07  (-0.6509926E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0645245 magnetization 

  free energy =  -0.461130928990E+03  energy without entropy=  -0.460871005991E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58170  -626.42621  -623.74885    -0.30184     0.52069    -3.20302
  Hartree     4.39090     5.30624     8.68000    -0.34947     0.29411    -1.16657
  E(xc)    -439.60877  -439.71012  -439.67270    -0.01434     0.00090     0.00293
  Local      23.78233    20.75563    14.55999     0.63791    -0.64940     2.21495
  n-local   377.68673   377.68673   377.68673     0.00000     0.00000     0.00000
  augment    17.17561    17.17561    17.17561     0.00000     0.00000     0.00000
  Kinetic   619.77226   622.99975   622.52826     0.64949    -0.09262    -0.37134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70587     9.87615     9.29754     0.62175     0.07369    -2.52304
  in kB       2.73364     3.10111     2.91942     0.19523     0.02314    -0.79223
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.82 kB
  Total+kin.     4.758       4.921       4.792       0.478       0.011      -0.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13092899 eV

  energy  without entropy=     -460.87100599  energy(sigma->0) =     -461.00096749
 
 d Force = 0.2013868E-01[ 0.446E-02, 0.358E-01]  d Energy = 0.2017999E-01-0.413E-04
 d Force = 0.6791243E-01[ 0.360E-01, 0.998E-01]  d Ewald  = 0.6791772E-01-0.529E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.130929  see above
  kinetic energy EKIN   =         9.122925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.44 K)
  nose potential ES     =        -9.338821
  nose kinetic   EPS    =         0.001695
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345131 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.6131
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        803.48        794.92

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.6770: real time    6.1034


--------------------------------------- Iteration   2617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    1.2394: real time    1.2398
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4154: real time    1.4568

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.2374550E-01  (-0.1079916E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643602 magnetization 

  free energy =  -0.461154674499E+03  energy without entropy=  -0.460894699432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0606: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2489119E-05  (-0.2473993E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7448
  0.7448

  free energy =  -0.461154676988E+03  energy without entropy=  -0.460894703294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1243
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8500: real time    0.8510
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9772: real time    1.0040

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.8460574E-08  (-0.4852491E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643506 magnetization 

  free energy =  -0.461154676996E+03  energy without entropy=  -0.460894702049E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3337: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58236  -626.54418  -623.71334    -0.18382     0.59379    -3.29071
  Hartree     4.38318     5.26018     8.67600    -0.34749     0.33759    -1.21461
  E(xc)    -439.59897  -439.70514  -439.65766    -0.01229     0.00252     0.00397
  Local      23.79565    20.88756    14.58001     0.67918    -0.72317     2.36851
  n-local   377.64825   377.64825   377.64825     0.00000     0.00000     0.00000
  augment    17.17419    17.17419    17.17419     0.00000     0.00000     0.00000
  Kinetic   619.80472   622.98048   622.43596     0.60680    -0.13917    -0.38101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71317     9.78986     9.23192     0.74238     0.07156    -2.51386
  in kB       2.73593     3.07401     2.89882     0.23311     0.02247    -0.78935
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.82 kB
  Total+kin.     4.764       4.915       4.777       0.506       0.011      -0.652


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15467700 eV

  energy  without entropy=     -460.89470205  energy(sigma->0) =     -461.02468952
 
 d Force = 0.2376321E-01[ 0.793E-02, 0.396E-01]  d Energy = 0.2374801E-01 0.152E-04
 d Force = 0.8311231E-01[ 0.509E-01, 0.115E+00]  d Ewald  = 0.8311848E-01-0.616E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2325


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.154677  see above
  kinetic energy EKIN   =         9.179506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.20 K)
  nose potential ES     =        -9.373823
  nose kinetic   EPS    =         0.003505
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345489 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.7320
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.36        795.86

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.6328: real time    6.3087


--------------------------------------- Iteration   2618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.2913: real time    1.2914
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4669: real time    1.5031

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.2678612E-01  (-0.1136995E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641712 magnetization 

  free energy =  -0.461181463106E+03  energy without entropy=  -0.460921605732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2629890E-05  (-0.2600998E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060

  free energy =  -0.461181465736E+03  energy without entropy=  -0.460921607188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1117
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.7979: real time    0.7982
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9247: real time    0.9389

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.7525614E-08  (-0.6449669E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0641599 magnetization 

  free energy =  -0.461181465728E+03  energy without entropy=  -0.460921608685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3337: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.58356  -626.66601  -623.68745    -0.07060     0.67038    -3.37101
  Hartree     4.37614     5.21260     8.66246    -0.34618     0.38037    -1.26044
  E(xc)    -439.58924  -439.69728  -439.64126    -0.01027     0.00417     0.00516
  Local      23.80373    21.02519    14.62704     0.72145    -0.79408     2.52077
  n-local   377.60817   377.60817   377.60817     0.00000     0.00000     0.00000
  augment    17.17263    17.17263    17.17263     0.00000     0.00000     0.00000
  Kinetic   619.84506   622.95965   622.32752     0.56406    -0.18859    -0.39208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72143     9.70345     9.15760     0.85847     0.07225    -2.49760
  in kB       2.73852     3.04688     2.87548     0.26956     0.02269    -0.78425
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.82 kB
  Total+kin.     4.774       4.911       4.763       0.532       0.011      -0.642


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18146573 eV

  energy  without entropy=     -460.92160868  energy(sigma->0) =     -461.05153721
 
 d Force = 0.2681600E-01[ 0.108E-01, 0.429E-01]  d Energy = 0.2678873E-01 0.273E-04
 d Force = 0.9711759E-01[ 0.644E-01, 0.130E+00]  d Ewald  = 0.9712442E-01-0.684E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2348


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.181466  see above
  kinetic energy EKIN   =         9.250495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.41 K)
  nose potential ES     =        -9.420578
  nose kinetic   EPS    =         0.005619
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345930 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.6773
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        802.89        796.13

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.6390: real time    6.1401


--------------------------------------- Iteration   2619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1192
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.3450: real time    1.3456
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.5214: real time    1.5607

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.2921283E-01  (-0.1146525E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639721 magnetization 

  free energy =  -0.461210678570E+03  energy without entropy=  -0.460951124082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1208
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0602: real time    1.0605
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2534: real time    1.2761

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2648508E-05  (-0.2635198E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  0.6847

  free energy =  -0.461210681219E+03  energy without entropy=  -0.460951129488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8397: real time    0.8401
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9675: real time    0.9833

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4084086E-08  (-0.5808264E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0639553 magnetization 

  free energy =  -0.461210681223E+03  energy without entropy=  -0.460951127829E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3330: real time    0.3334
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2938: real time    0.2942
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58521  -626.79015  -623.67135     0.03764     0.75026    -3.44320
  Hartree     4.36913     5.16427     8.63929    -0.34531     0.42243    -1.30390
  E(xc)    -439.58002  -439.68689  -439.62422    -0.00831     0.00586     0.00653
  Local      23.80680    21.16645    14.70117     0.76382    -0.86204     2.67077
  n-local   377.56774   377.56774   377.56774     0.00000     0.00000     0.00000
  augment    17.17096    17.17096    17.17096     0.00000     0.00000     0.00000
  Kinetic   619.89409   622.93707   622.20403     0.52198    -0.24044    -0.40397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73199     9.61796     9.07613     0.96983     0.07607    -2.47377
  in kB       2.74184     3.02003     2.84990     0.30453     0.02389    -0.77676
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.82 kB
  Total+kin.     4.788       4.910       4.750       0.556       0.012      -0.631


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21068122 eV

  energy  without entropy=     -460.95112783  energy(sigma->0) =     -461.08090453
 
 d Force = 0.2920268E-01[ 0.129E-01, 0.455E-01]  d Energy = 0.2921549E-01-0.128E-04
 d Force = 0.1096948E+00[ 0.765E-01, 0.143E+00]  d Ewald  = 0.1097018E+00-0.709E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.210681  see above
  kinetic energy EKIN   =         9.333791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.00 K)
  nose potential ES     =        -9.477335
  nose kinetic   EPS    =         0.007737
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346489 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3759: real time    0.6602
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        803.40        795.27

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7203: real time    6.1919


--------------------------------------- Iteration   2620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.3526: real time    1.3531
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5282: real time    1.5674

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.3090888E-01  (-0.1111888E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637613 magnetization 

  free energy =  -0.461241590102E+03  energy without entropy=  -0.460982536689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0816: real time    1.0819
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2735: real time    1.2985

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2913600E-05  (-0.2889264E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6207
  0.6207

  free energy =  -0.461241593016E+03  energy without entropy=  -0.460982539330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1527
    SETDIJ:  cpu time    0.0266: real time    0.0271
     EDDAV:  cpu time    0.8394: real time    0.8402
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9580: real time    1.0225

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2475190E-08  (-0.6954767E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0637428 magnetization 

  free energy =  -0.461241593014E+03  energy without entropy=  -0.460982540749E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.58726  -626.91494  -623.66515     0.14078     0.83317    -3.50656
  Hartree     4.36319     5.11579     8.60662    -0.34465     0.46353    -1.34456
  E(xc)    -439.57154  -439.67464  -439.60710    -0.00639     0.00765     0.00808
  Local      23.80333    21.30940    14.80216     0.80539    -0.92675     2.81738
  n-local   377.51746   377.51746   377.51746     0.00000     0.00000     0.00000
  augment    17.16927    17.16927    17.16927     0.00000     0.00000     0.00000
  Kinetic   619.95250   622.91247   622.06708     0.48088    -0.29439    -0.41649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73546     9.52332     8.97884     1.07600     0.08320    -2.44215
  in kB       2.74293     2.99032     2.81935     0.33786     0.02612    -0.76683
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.81 kB
  Total+kin.     4.802       4.908       4.735       0.578       0.015      -0.618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24159301 eV

  energy  without entropy=     -460.98254075  energy(sigma->0) =     -461.11206688
 
 d Force = 0.3092759E-01[ 0.145E-01, 0.474E-01]  d Energy = 0.3091179E-01 0.158E-04
 d Force = 0.1206447E+00[ 0.868E-01, 0.154E+00]  d Ewald  = 0.1206524E+00-0.772E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.241593  see above
  kinetic energy EKIN   =         9.426982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.89 K)
  nose potential ES     =        -9.542038
  nose kinetic   EPS    =         0.009566
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347082 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5777
    FEWALD:  cpu time    0.0236: real time    0.0249

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        804.26        795.20

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7486: real time    6.2275


--------------------------------------- Iteration   2621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1176
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.3870: real time    1.3875
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5623: real time    1.6016

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.3190569E-01  (-0.1064238E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0635444 magnetization 

  free energy =  -0.461273498702E+03  energy without entropy=  -0.461015143357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0591: real time    1.0596
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2465: real time    1.2626

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3028442E-05  (-0.3011174E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0635204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  0.6225

  free energy =  -0.461273501731E+03  energy without entropy=  -0.461015150980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8075: real time    0.8077
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9193: real time    0.9482

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.9326868E-08  (-0.6243200E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0635204 magnetization 

  free energy =  -0.461273501740E+03  energy without entropy=  -0.461015148998E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2960
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58967  -627.03862  -623.66888     0.23872     0.91881    -3.56035
  Hartree     4.35771     5.06786     8.56440    -0.34402     0.50357    -1.38222
  E(xc)    -439.56388  -439.66140  -439.59038    -0.00453     0.00956     0.00977
  Local      23.79355    21.45193    14.92969     0.84522    -0.98813     2.95956
  n-local   377.46982   377.46982   377.46982     0.00000     0.00000     0.00000
  augment    17.16750    17.16750    17.16750     0.00000     0.00000     0.00000
  Kinetic   620.02071   622.88557   621.91829     0.44153    -0.34998    -0.42891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74425     9.43118     8.87895     1.17692     0.09384    -2.40215
  in kB       2.74569     2.96138     2.78799     0.36955     0.02947    -0.75427
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.82 kB
  Total+kin.     4.819       4.908       4.721       0.599       0.018      -0.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27350174 eV

  energy  without entropy=     -461.01514900  energy(sigma->0) =     -461.14432537
 
 d Force = 0.3190884E-01[ 0.152E-01, 0.487E-01]  d Energy = 0.3190873E-01 0.118E-06
 d Force = 0.1298048E+00[ 0.954E-01, 0.164E+00]  d Ewald  = 0.1298130E+00-0.821E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2204


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.273502  see above
  kinetic energy EKIN   =         9.527295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.01 K)
  nose potential ES     =        -9.612386
  nose kinetic   EPS    =         0.010858
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347735 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6249
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        804.53        795.27

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.7109: real time    6.1673


--------------------------------------- Iteration   2622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5059: real time    1.5063
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6823: real time    1.7228

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3204821E-01  (-0.1033603E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0633196 magnetization 

  free energy =  -0.461305549937E+03  energy without entropy=  -0.461048088536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0838: real time    1.0842
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2754: real time    1.2941

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4270367E-05  (-0.4253926E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0632981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7240
  0.7240

  free energy =  -0.461305554208E+03  energy without entropy=  -0.461048093432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.8617: real time    0.8622
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9815: real time    1.0072

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2863226E-07  (-0.8161062E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0632981 magnetization 

  free energy =  -0.461305554236E+03  energy without entropy=  -0.461048095114E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.59239  -627.15935  -623.68248     0.33142     1.00685    -3.60385
  Hartree     4.35384     5.02113     8.51279    -0.34304     0.54238    -1.41650
  E(xc)    -439.55708  -439.64796  -439.57431    -0.00274     0.01159     0.01154
  Local      23.77590    21.59198    15.08314     0.88229    -1.04591     3.09618
  n-local   377.41801   377.41801   377.41801     0.00000     0.00000     0.00000
  augment    17.16573    17.16573    17.16573     0.00000     0.00000     0.00000
  Kinetic   620.09941   622.85616   621.75966     0.40418    -0.40696    -0.44095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75191     9.33421     8.77102     1.27211     0.10795    -2.35358
  in kB       2.74810     2.93094     2.75410     0.39944     0.03390    -0.73902
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.82 kB
  Total+kin.     4.838       4.907       4.707       0.617       0.022      -0.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30555424 eV

  energy  without entropy=     -461.04809511  energy(sigma->0) =     -461.17682468
 
 d Force = 0.3207470E-01[ 0.151E-01, 0.491E-01]  d Energy = 0.3205250E-01 0.222E-04
 d Force = 0.1370503E+00[ 0.102E+00, 0.172E+00]  d Ewald  = 0.1370585E+00-0.819E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2221


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.305554  see above
  kinetic energy EKIN   =         9.631632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.25 K)
  nose potential ES     =        -9.685905
  nose kinetic   EPS    =         0.011435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348391 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6205
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        803.09        795.59

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9258: real time    6.3826


--------------------------------------- Iteration   2623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5295: real time    1.5299
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7047: real time    1.7493

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3144995E-01  (-0.1011993E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630954 magnetization 

  free energy =  -0.461337004160E+03  energy without entropy=  -0.461080612548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0372
     EDDAV:  cpu time    1.0571: real time    1.0582
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2453: real time    1.2742

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5744341E-05  (-0.5724097E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6140
  0.6140

  free energy =  -0.461337009904E+03  energy without entropy=  -0.461080625670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1159
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    0.8595: real time    0.8600
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9859: real time    1.0056

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4345702E-07  (-0.1080069E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630734 magnetization 

  free energy =  -0.461337009948E+03  energy without entropy=  -0.461080622857E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3330: real time    0.3337
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.59535  -627.27529  -623.70587     0.41890     1.09686    -3.63634
  Hartree     4.35096     4.97626     8.45201    -0.34156     0.57988    -1.44722
  E(xc)    -439.55114  -439.63492  -439.55911    -0.00103     0.01374     0.01331
  Local      23.75075    21.72739    15.26160     0.91571    -1.10008     3.22621
  n-local   377.36836   377.36836   377.36836     0.00000     0.00000     0.00000
  augment    17.16392    17.16392    17.16392     0.00000     0.00000     0.00000
  Kinetic   620.18856   622.82426   621.59319     0.36954    -0.46482    -0.45182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76457     9.23849     8.66262     1.36156     0.12558    -2.29586
  in kB       2.75207     2.90088     2.72006     0.42753     0.03943    -0.72090
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.82 kB
  Total+kin.     4.858       4.907       4.693       0.634       0.027      -0.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33700995 eV

  energy  without entropy=     -461.08062286  energy(sigma->0) =     -461.20881640
 
 d Force = 0.3145006E-01[ 0.142E-01, 0.487E-01]  d Energy = 0.3145571E-01-0.565E-05
 d Force = 0.1422736E+00[ 0.106E+00, 0.178E+00]  d Ewald  = 0.1422822E+00-0.859E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.337010  see above
  kinetic energy EKIN   =         9.736730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.52 K)
  nose potential ES     =        -9.760019
  nose kinetic   EPS    =         0.011221
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349078 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3741: real time    0.5801
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        803.24        795.62

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9117: real time    6.3319


--------------------------------------- Iteration   2624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1215
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.4648: real time    1.4651
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6402: real time    1.6816

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3004111E-01  (-0.1018278E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628707 magnetization 

  free energy =  -0.461367051010E+03  energy without entropy=  -0.461111890597E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0830: real time    1.0834
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2672: real time    1.2935

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4191264E-05  (-0.4185841E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  0.6949

  free energy =  -0.461367055201E+03  energy without entropy=  -0.461111895838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1188
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    0.8740: real time    0.8744
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0010: real time    1.0231

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2274282E-07  (-0.8164949E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628480 magnetization 

  free energy =  -0.461367055224E+03  energy without entropy=  -0.461111897396E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0589
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.59853  -627.38457  -623.73887     0.50120     1.18838    -3.65717
  Hartree     4.35015     4.93398     8.38230    -0.33930     0.61590    -1.47402
  E(xc)    -439.54612  -439.62252  -439.54494     0.00056     0.01601     0.01506
  Local      23.71683    21.85590    15.46408     0.94460    -1.15038     3.34853
  n-local   377.31367   377.31367   377.31367     0.00000     0.00000     0.00000
  augment    17.16211    17.16211    17.16211     0.00000     0.00000     0.00000
  Kinetic   620.28819   622.78994   621.42107     0.33769    -0.52338    -0.46132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77481     9.13702     8.54793     1.44475     0.14653    -2.22891
  in kB       2.75529     2.86902     2.68405     0.45365     0.04601    -0.69988
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.82 kB
  Total+kin.     4.878       4.904       4.677       0.648       0.033      -0.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36705522 eV

  energy  without entropy=     -461.11189740  energy(sigma->0) =     -461.23947631
 
 d Force = 0.3004316E-01[ 0.125E-01, 0.476E-01]  d Energy = 0.3004528E-01-0.211E-05
 d Force = 0.1454383E+00[ 0.109E+00, 0.182E+00]  d Ewald  = 0.1454469E+00-0.859E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2214


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.367055  see above
  kinetic energy EKIN   =         9.839205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.70 K)
  nose potential ES     =        -9.832136
  nose kinetic   EPS    =         0.010243
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349743 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3810: real time    0.7920
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        803.16        794.49

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8993: real time    6.5412


--------------------------------------- Iteration   2625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1229
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4945: real time    1.4950
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6700: real time    1.7125

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.2786324E-01  (-0.1066101E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0626445 magnetization 

  free energy =  -0.461394918441E+03  energy without entropy=  -0.461141111992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1125
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0576: real time    1.0580
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4448546E-05  (-0.4440202E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0626232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515

  free energy =  -0.461394922889E+03  energy without entropy=  -0.461141127627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0276
     EDDAV:  cpu time    0.7978: real time    0.7982
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9137: real time    0.9403

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.2383194E-07  (-0.8283179E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0626232 magnetization 

  free energy =  -0.461394922913E+03  energy without entropy=  -0.461141123560E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0688
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3417
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.60188  -627.48539  -623.78124     0.57842     1.28087    -3.66571
  Hartree     4.35080     4.89489     8.30377    -0.33607     0.65026    -1.49673
  E(xc)    -439.54206  -439.61067  -439.53200     0.00198     0.01834     0.01676
  Local      23.67477    21.97527    15.68956     0.96809    -1.19664     3.46214
  n-local   377.25572   377.25572   377.25572     0.00000     0.00000     0.00000
  augment    17.16030    17.16030    17.16030     0.00000     0.00000     0.00000
  Kinetic   620.39778   622.75364   621.24550     0.30922    -0.58209    -0.46872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78393     9.03227     8.43011     1.52163     0.17075    -2.15227
  in kB       2.75815     2.83613     2.64705     0.47779     0.05361    -0.67581
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.82 kB
  Total+kin.     4.896       4.898       4.660       0.660       0.040      -0.525


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39492291 eV

  energy  without entropy=     -461.14112356  energy(sigma->0) =     -461.26802324
 
 d Force = 0.2786460E-01[ 0.101E-01, 0.456E-01]  d Energy = 0.2786769E-01-0.309E-05
 d Force = 0.1465487E+00[ 0.109E+00, 0.184E+00]  d Ewald  = 0.1465570E+00-0.831E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.394923  see above
  kinetic energy EKIN   =         9.935643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.70 K)
  nose potential ES     =        -9.899728
  nose kinetic   EPS    =         0.008637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350371 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3837: real time    1.1677
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6394.41 KBytes
  max/ min on nodes  :        802.23        794.53

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8216: real time    6.8068


--------------------------------------- Iteration   2626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5842: real time    1.5849
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7596: real time    1.8004

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2489156E-01  (-0.1158713E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624229 magnetization 

  free energy =  -0.461419814447E+03  energy without entropy=  -0.461167467586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0691: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2849

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7696967E-05  (-0.7678902E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554

  free energy =  -0.461419822144E+03  energy without entropy=  -0.461167476842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9215: real time    0.9217
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0499: real time    1.0665

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7462540E-07  (-0.1300202E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624045 magnetization 

  free energy =  -0.461419822218E+03  energy without entropy=  -0.461167479289E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.60539  -627.57606  -623.83273     0.65069     1.37375    -3.66145
  Hartree     4.35381     4.85979     8.21684    -0.33150     0.68296    -1.51504
  E(xc)    -439.53901  -439.59905  -439.52052     0.00319     0.02069     0.01841
  Local      23.62369    22.08327    15.93660     0.98522    -1.23880     3.56601
  n-local   377.19939   377.19939   377.19939     0.00000     0.00000     0.00000
  augment    17.15852    17.15852    17.15852     0.00000     0.00000     0.00000
  Kinetic   620.51674   622.71576   621.06893     0.28404    -0.64083    -0.47392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79625     8.93013     8.31553     1.59163     0.19777    -2.06599
  in kB       2.76202     2.80406     2.61107     0.49977     0.06210    -0.64872
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.82 kB
  Total+kin.     4.914       4.892       4.643       0.670       0.048      -0.501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41982222 eV

  energy  without entropy=     -461.16747929  energy(sigma->0) =     -461.29365075
 
 d Force = 0.2487963E-01[ 0.682E-02, 0.429E-01]  d Energy = 0.2489930E-01-0.197E-04
 d Force = 0.1456588E+00[ 0.108E+00, 0.183E+00]  d Ewald  = 0.1456669E+00-0.804E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.419822  see above
  kinetic energy EKIN   =        10.022661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.40 K)
  nose potential ES     =        -9.960415
  nose kinetic   EPS    =         0.006622
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350954 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5826
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6394.34 KBytes
  max/ min on nodes  :        802.11        795.35

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0543: real time    6.4589


--------------------------------------- Iteration   2627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.4558: real time    1.4562
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6312: real time    1.6691

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.2118221E-01  (-0.1162300E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622156 magnetization 

  free energy =  -0.461441004356E+03  energy without entropy=  -0.461190176887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1288
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0599: real time    1.0604
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0612
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2536: real time    1.2852

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4589489E-05  (-0.4581718E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  0.7467

  free energy =  -0.461441008945E+03  energy without entropy=  -0.461190191007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1103
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    0.8843: real time    0.8848
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0080: real time    1.0247

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2446359E-07  (-0.8685824E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622012 magnetization 

  free energy =  -0.461441008970E+03  energy without entropy=  -0.461190187353E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.60905  -627.65498  -623.89303     0.71818     1.46638    -3.64396
  Hartree     4.35886     4.82887     8.12203    -0.32551     0.71381    -1.52900
  E(xc)    -439.53700  -439.58736  -439.51067     0.00418     0.02296     0.01998
  Local      23.56422    22.17825    16.20351     0.99527    -1.27675     3.65949
  n-local   377.14884   377.14884   377.14884     0.00000     0.00000     0.00000
  augment    17.15686    17.15686    17.15686     0.00000     0.00000     0.00000
  Kinetic   620.64386   622.67736   620.89369     0.26259    -0.69910    -0.47634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.81510     8.83633     8.20974     1.65471     0.22730    -1.96983
  in kB       2.76794     2.77460     2.57785     0.51958     0.07137    -0.61852
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.81 kB
  Total+kin.     4.932       4.885       4.627       0.677       0.056      -0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44100897 eV

  energy  without entropy=     -461.19018735  energy(sigma->0) =     -461.31559816
 
 d Force = 0.2119676E-01[ 0.298E-02, 0.394E-01]  d Energy = 0.2118675E-01 0.100E-04
 d Force = 0.1428686E+00[ 0.105E+00, 0.181E+00]  d Ewald  = 0.1428766E+00-0.796E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.441009  see above
  kinetic energy EKIN   =        10.097153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.71 K)
  nose potential ES     =       -10.012050
  nose kinetic   EPS    =         0.004480
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351425 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.7986
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6391.64 KBytes
  max/ min on nodes  :        801.45        795.31

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8878: real time    6.5085


--------------------------------------- Iteration   2628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5525: real time    1.5528
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0058: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.7294: real time    1.7745

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1695122E-01  (-0.1199461E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0620259 magnetization 

  free energy =  -0.461457960165E+03  energy without entropy=  -0.461208687756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0698: real time    1.0701
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5611447E-05  (-0.5600617E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0620083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.461457965777E+03  energy without entropy=  -0.461208699708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9271: real time    0.9274
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0509: real time    1.0756

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3964897E-07  (-0.1154814E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0620083 magnetization 

  free energy =  -0.461457965816E+03  energy without entropy=  -0.461208701119E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3334: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.61284  -627.72075  -623.96181     0.78108     1.55807    -3.61294
  Hartree     4.36662     4.80297     8.01965    -0.31771     0.74263    -1.53833
  E(xc)    -439.53604  -439.57541  -439.50242     0.00500     0.02514     0.02149
  Local      23.49590    22.25810    16.48888     0.99743    -1.31023     3.74167
  n-local   377.09388   377.09388   377.09388     0.00000     0.00000     0.00000
  augment    17.15528    17.15528    17.15528     0.00000     0.00000     0.00000
  Kinetic   620.77827   622.63883   620.72179     0.24452    -0.75673    -0.47610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82958     8.74142     8.10378     1.71032     0.25888    -1.86421
  in kB       2.77248     2.74480     2.54458     0.53704     0.08129    -0.58536
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.81 kB
  Total+kin.     4.945       4.874       4.608       0.683       0.064      -0.445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45796582 eV

  energy  without entropy=     -461.20870112  energy(sigma->0) =     -461.33333347
 
 d Force = 0.1694876E-01[-0.147E-02, 0.354E-01]  d Energy = 0.1695685E-01-0.808E-05
 d Force = 0.1383371E+00[ 0.995E-01, 0.177E+00]  d Ewald  = 0.1383444E+00-0.728E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2127


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.457966  see above
  kinetic energy EKIN   =        10.156434
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.56 K)
  nose potential ES     =       -10.052797
  nose kinetic   EPS    =         0.002510
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351819 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.7958
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6392.38 KBytes
  max/ min on nodes  :        801.37        795.55

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0102: real time    6.6536


--------------------------------------- Iteration   2629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1203
    SETDIJ:  cpu time    0.0274: real time    0.0278
     EDDAV:  cpu time    1.3713: real time    1.3717
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5479: real time    1.5883

 eigenvalue-minimisations  :   756
 total energy-change (2. order) :-0.1218464E-01  (-0.1156802E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0618441 magnetization 

  free energy =  -0.461470150417E+03  energy without entropy=  -0.461222437431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1203
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0840: real time    1.0842
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2739: real time    1.2988

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3158568E-05  (-0.3149517E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0618308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7093
  0.7093

  free energy =  -0.461470153576E+03  energy without entropy=  -0.461222448573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8430: real time    0.8435
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9693: real time    0.9881

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1374246E-08  (-0.6661108E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0618308 magnetization 

  free energy =  -0.461470153575E+03  energy without entropy=  -0.461222445332E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3359
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.61679  -627.77217  -624.03871     0.83960     1.64810    -3.56822
  Hartree     4.37678     4.78194     7.91006    -0.30795     0.76935    -1.54305
  E(xc)    -439.53607  -439.56326  -439.49548     0.00563     0.02720     0.02288
  Local      23.41965    22.32190    16.79094     0.99099    -1.33929     3.81196
  n-local   377.05040   377.05040   377.05040     0.00000     0.00000     0.00000
  augment    17.15384    17.15384    17.15384     0.00000     0.00000     0.00000
  Kinetic   620.91803   622.60139   620.55542     0.23009    -0.81320    -0.47289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.85434     8.66255     8.01498     1.75836     0.29216    -1.74933
  in kB       2.78026     2.72004     2.51670     0.55212     0.09174    -0.54929
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.80 kB
  Total+kin.     4.959       4.864       4.591       0.686       0.073      -0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47015357 eV

  energy  without entropy=     -461.22244533  energy(sigma->0) =     -461.34629945
 
 d Force = 0.1219843E-01[-0.634E-02, 0.307E-01]  d Energy = 0.1218776E-01 0.107E-04
 d Force = 0.1322627E+00[ 0.930E-01, 0.172E+00]  d Ewald  = 0.1322700E+00-0.726E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.470154  see above
  kinetic energy EKIN   =        10.198276
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.86 K)
  nose potential ES     =       -10.081192
  nose kinetic   EPS    =         0.000989
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352080 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.7656
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6394.84 KBytes
  max/ min on nodes  :        801.21        795.66

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8088: real time    6.3769


--------------------------------------- Iteration   2630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1348
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4334: real time    1.4340
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6091: real time    1.6640

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.7052314E-02  (-0.1206660E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616813 magnetization 

  free energy =  -0.461477205889E+03  energy without entropy=  -0.461231030565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0471: real time    1.0477
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2387: real time    1.2623

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3882148E-05  (-0.3876849E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  0.6649

  free energy =  -0.461477209772E+03  energy without entropy=  -0.461231037564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1056
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8734: real time    0.8737
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9926: real time    1.0092

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1471653E-07  (-0.7964649E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616693 magnetization 

  free energy =  -0.461477209786E+03  energy without entropy=  -0.461231039302E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.62095  -627.80827  -624.12336     0.89396     1.73572    -3.50982
  Hartree     4.38974     4.76669     7.79397    -0.29620     0.79381    -1.54298
  E(xc)    -439.53711  -439.55120  -439.48937     0.00606     0.02919     0.02414
  Local      23.33548    22.36797    17.10767     0.97572    -1.36383     3.86965
  n-local   377.01396   377.01396   377.01396     0.00000     0.00000     0.00000
  augment    17.15253    17.15253    17.15253     0.00000     0.00000     0.00000
  Kinetic   621.06199   622.56536   620.39662     0.21882    -0.86818    -0.46701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88414     8.59556     7.94053     1.79835     0.32670    -1.62601
  in kB       2.78961     2.69900     2.49332     0.56468     0.10258    -0.51057
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.80 kB
  Total+kin.     4.970       4.853       4.576       0.687       0.081      -0.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47720979 eV

  energy  without entropy=     -461.23103930  energy(sigma->0) =     -461.35412454
 
 d Force = 0.7061614E-02[-0.116E-01, 0.257E-01]  d Energy = 0.7056212E-02 0.540E-05
 d Force = 0.1248916E+00[ 0.853E-01, 0.165E+00]  d Ewald  = 0.1248981E+00-0.653E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.477210  see above
  kinetic energy EKIN   =        10.221053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.56 K)
  nose potential ES     =       -10.096204
  nose kinetic   EPS    =         0.000136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352225 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3811: real time    0.7705
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        801.88        796.17

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8210: real time    6.4294


--------------------------------------- Iteration   2631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.4246: real time    1.4250
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6014: real time    1.6430

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.1656040E-02  (-0.1247523E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615335 magnetization 

  free energy =  -0.461478865811E+03  energy without entropy=  -0.461234182963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3638147E-05  (-0.3615139E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  0.6520

  free energy =  -0.461478869449E+03  energy without entropy=  -0.461234196479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1101
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8329: real time    0.8334
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9538: real time    0.9720

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.6181835E-08  (-0.7317710E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0615253 magnetization 

  free energy =  -0.461478869456E+03  energy without entropy=  -0.461234193164E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3333: real time    0.3337
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.62536  -627.82834  -624.21538     0.94433     1.82019    -3.43789
  Hartree     4.40544     4.75668     7.67157    -0.28225     0.81593    -1.53823
  E(xc)    -439.53928  -439.53973  -439.48361     0.00623     0.03112     0.02525
  Local      23.24416    22.39629    17.43749     0.95113    -1.38395     3.91441
  n-local   376.97812   376.97812   376.97812     0.00000     0.00000     0.00000
  augment    17.15136    17.15136    17.15136     0.00000     0.00000     0.00000
  Kinetic   621.20820   622.53173   620.24696     0.21076    -0.92126    -0.45843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91114     8.53462     7.87501     1.83020     0.36204    -1.49489
  in kB       2.79809     2.67987     2.47275     0.57468     0.11368    -0.46939
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.79 kB
  Total+kin.     4.977       4.839       4.560       0.686       0.090      -0.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47886946 eV

  energy  without entropy=     -461.23419316  energy(sigma->0) =     -461.35653131
 
 d Force = 0.1638363E-02[-0.171E-01, 0.204E-01]  d Energy = 0.1659669E-02-0.213E-04
 d Force = 0.1164974E+00[ 0.766E-01, 0.156E+00]  d Ewald  = 0.1165036E+00-0.617E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.478869  see above
  kinetic energy EKIN   =        10.223799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.65 K)
  nose potential ES     =       -10.097271
  nose kinetic   EPS    =         0.000074
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352268 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5382
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6396.45 KBytes
  max/ min on nodes  :        801.91        795.70

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.7887: real time    6.1364


--------------------------------------- Iteration   2632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1561
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.3753: real time    1.3800
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0632
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5506: real time    1.6376

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.3971983E-02  (-0.1250355E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0614129 magnetization 

  free energy =  -0.461474897466E+03  energy without entropy=  -0.461231659214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1230
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0713: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.2679: real time    1.2886

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3808821E-05  (-0.3807314E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0614100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7049
  0.7049

  free energy =  -0.461474901275E+03  energy without entropy=  -0.461231663474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8283: real time    0.8287
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9586: real time    0.9714

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1346598E-07  (-0.7774703E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0614100 magnetization 

  free energy =  -0.461474901289E+03  energy without entropy=  -0.461231666075E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.63010  -627.83196  -624.31440     0.99091     1.90078    -3.35280
  Hartree     4.42380     4.75278     7.54363    -0.26598     0.83559    -1.52882
  E(xc)    -439.54274  -439.52944  -439.47786     0.00616     0.03301     0.02627
  Local      23.14639    22.40567    17.77836     0.91705    -1.39962     3.94590
  n-local   376.94537   376.94537   376.94537     0.00000     0.00000     0.00000
  augment    17.15044    17.15044    17.15044     0.00000     0.00000     0.00000
  Kinetic   621.35537   622.50124   620.10792     0.20535    -0.97217    -0.44756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93703     8.48261     7.82196     1.85350     0.39758    -1.35701
  in kB       2.80622     2.66353     2.45609     0.58200     0.12484    -0.42610
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.78 kB
  Total+kin.     4.979       4.823       4.544       0.683       0.099      -0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47490129 eV

  energy  without entropy=     -461.23166608  energy(sigma->0) =     -461.35328368
 
 d Force =-0.3969475E-02[-0.228E-01, 0.149E-01]  d Energy =-0.3968167E-02-0.131E-05
 d Force = 0.1073780E+00[ 0.674E-01, 0.147E+00]  d Ewald  = 0.1073837E+00-0.562E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2170


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.474901  see above
  kinetic energy EKIN   =        10.206249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.10 K)
  nose potential ES     =       -10.084326
  nose kinetic   EPS    =         0.000818
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352160 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5714
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6395.43 KBytes
  max/ min on nodes  :        802.23        795.94

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.7729: real time    6.2014


--------------------------------------- Iteration   2633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4577: real time    1.4581
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6328: real time    1.6744

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.9561505E-02  (-0.1244646E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0613246 magnetization 

  free energy =  -0.461465339770E+03  energy without entropy=  -0.461223477863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0798: real time    1.0804
       DOS:  cpu time    0.0024: real time    0.0246
    CHARGE:  cpu time    0.0585: real time    0.0684
    MIXING:  cpu time    0.0044: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.3457

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4155786E-05  (-0.4102746E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0613229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  0.5704

  free energy =  -0.461465343926E+03  energy without entropy=  -0.461223491323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.3013
    SETDIJ:  cpu time    0.0260: real time    0.0322
     EDDAV:  cpu time    0.8556: real time    0.8674
       DOS:  cpu time    0.0022: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    0.9642: real time    1.2064

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.1805711E-07  (-0.1009433E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0613229 magnetization 

  free energy =  -0.461465343908E+03  energy without entropy=  -0.461223487544E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0648
    FORLOC:  cpu time    0.2105: real time    0.2105
    FORNL :  cpu time    0.3344: real time    0.3401
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2930: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2302
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.63524  -627.81900  -624.42007     1.03387     1.97675    -3.25503
  Hartree     4.44502     4.75407     7.41056    -0.24738     0.85271    -1.51487
  E(xc)    -439.54757  -439.52090  -439.47214     0.00586     0.03483     0.02724
  Local      23.04274    22.39700    18.12859     0.87339    -1.41093     3.96396
  n-local   376.91271   376.91271   376.91271     0.00000     0.00000     0.00000
  augment    17.14976    17.14976    17.14976     0.00000     0.00000     0.00000
  Kinetic   621.50164   622.47468   619.98054     0.20260    -1.02060    -0.43467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95757     8.43683     7.77846     1.86835     0.43275    -1.21337
  in kB       2.81267     2.64916     2.44243     0.58666     0.13588    -0.38100
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.77 kB
  Total+kin.     4.975       4.805       4.527       0.678       0.107      -0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46534391 eV

  energy  without entropy=     -461.22348754  energy(sigma->0) =     -461.34441573
 
 d Force =-0.9594622E-02[-0.284E-01, 0.918E-02]  d Energy =-0.9557381E-02-0.372E-04
 d Force = 0.9784898E-01[ 0.578E-01, 0.138E+00]  d Ewald  = 0.9785406E-01-0.508E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2272


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.465344  see above
  kinetic energy EKIN   =        10.168915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.94 K)
  nose potential ES     =       -10.057800
  nose kinetic   EPS    =         0.002267
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351962 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3820: real time    0.6246
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6394.14 KBytes
  max/ min on nodes  :        801.84        796.29

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.8308: real time    6.6622


--------------------------------------- Iteration   2634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1220
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5581: real time    1.5589
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7339: real time    1.7763

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1504582E-01  (-0.1260925E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0612670 magnetization 

  free energy =  -0.461450298102E+03  energy without entropy=  -0.461209754890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2375
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0686: real time    1.0688
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3708: real time    1.4005

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6434309E-05  (-0.6437229E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0612662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  0.6784

  free energy =  -0.461450304536E+03  energy without entropy=  -0.461209759766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.3790
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9217: real time    0.9220
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0406: real time    1.3317

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5339916E-07  (-0.1188261E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0612662 magnetization 

  free energy =  -0.461450304590E+03  energy without entropy=  -0.461209762448E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0610
    FORLOC:  cpu time    0.2152: real time    0.2152
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.64088  -627.78958  -624.53207     1.07334     2.04743    -3.14529
  Hartree     4.46855     4.76135     7.27297    -0.22637     0.86722    -1.49653
  E(xc)    -439.55367  -439.51459  -439.46675     0.00537     0.03655     0.02815
  Local      22.93463    22.36955    18.48647     0.82019    -1.41789     3.96859
  n-local   376.88424   376.88424   376.88424     0.00000     0.00000     0.00000
  augment    17.14931    17.14931    17.14931     0.00000     0.00000     0.00000
  Kinetic   621.64522   622.45291   619.86544     0.20191    -1.06643    -0.42032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.97590     8.40171     7.74811     1.87445     0.46687    -1.06540
  in kB       2.81843     2.63813     2.43290     0.58858     0.14660    -0.33453
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.75 kB
  Total+kin.     4.967       4.785       4.511       0.671       0.115      -0.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45030459 eV

  energy  without entropy=     -461.20976245  energy(sigma->0) =     -461.33003352
 
 d Force =-0.1506220E-01[-0.338E-01, 0.367E-02]  d Energy =-0.1503932E-01-0.229E-04
 d Force = 0.8822013E-01[ 0.483E-01, 0.128E+00]  d Ewald  = 0.8822495E-01-0.483E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2287


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.450305  see above
  kinetic energy EKIN   =        10.113072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.21 K)
  nose potential ES     =       -10.018616
  nose kinetic   EPS    =         0.004219
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351629 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3749: real time    0.6095
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6394.49 KBytes
  max/ min on nodes  :        801.13        796.45

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1207: real time    6.9606


--------------------------------------- Iteration   2635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5310: real time    1.5314
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7061: real time    1.7495

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2025704E-01  (-0.1237461E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612396 magnetization 

  free energy =  -0.461430047495E+03  energy without entropy=  -0.461190753459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1353: real time    0.2327
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0592: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2876: real time    1.3857

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5808061E-05  (-0.5783977E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.6230

  free energy =  -0.461430053303E+03  energy without entropy=  -0.461190767104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1131: real time    0.1360
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.8939: real time    0.8943
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0352: real time    1.0590

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1556782E-07  (-0.1175959E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612420 magnetization 

  free energy =  -0.461430053319E+03  energy without entropy=  -0.461190763593E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.64714  -627.74413  -624.65006     1.10942     2.11221    -3.02437
  Hartree     4.49494     4.77336     7.13120    -0.20311     0.87902    -1.47394
  E(xc)    -439.56077  -439.51085  -439.46219     0.00469     0.03815     0.02895
  Local      22.82223    22.32510    18.85061     0.75780    -1.42056     3.95980
  n-local   376.86353   376.86353   376.86353     0.00000     0.00000     0.00000
  augment    17.14909    17.14909    17.14909     0.00000     0.00000     0.00000
  Kinetic   621.78470   622.43650   619.76285     0.20325    -1.10945    -0.40487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99509     8.38111     7.73354     1.87205     0.49937    -0.91444
  in kB       2.82445     2.63166     2.42833     0.58782     0.15680    -0.28713
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.74 kB
  Total+kin.     4.956       4.765       4.497       0.663       0.122      -0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43005332 eV

  energy  without entropy=     -461.19076359  energy(sigma->0) =     -461.31040846
 
 d Force =-0.2028031E-01[-0.389E-01,-0.164E-02]  d Energy =-0.2025127E-01-0.290E-04
 d Force = 0.7878657E-01[ 0.390E-01, 0.119E+00]  d Ewald  = 0.7879094E-01-0.436E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.430053  see above
  kinetic energy EKIN   =        10.040606
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.96 K)
  nose potential ES     =        -9.968150
  nose kinetic   EPS    =         0.006401
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351196 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5938
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6395.12 KBytes
  max/ min on nodes  :        801.21        796.76

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0395: real time    6.5256


--------------------------------------- Iteration   2636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4693: real time    1.4699
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6454: real time    1.6844

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.2512532E-01  (-0.1215584E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612461 magnetization 

  free energy =  -0.461404927987E+03  energy without entropy=  -0.461166827128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2741: real time    0.7823
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0589: real time    1.0592
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4261: real time    1.9362

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4479821E-05  (-0.4469655E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013

  free energy =  -0.461404932467E+03  energy without entropy=  -0.461166835065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.6463
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8868: real time    0.8872
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0591: real time    1.5622

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2814932E-07  (-0.7922702E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612531 magnetization 

  free energy =  -0.461404932495E+03  energy without entropy=  -0.461166835986E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.65411  -627.68332  -624.77371     1.14216     2.17054    -2.89326
  Hartree     4.52320     4.79075     6.98610    -0.17754     0.88805    -1.44720
  E(xc)    -439.56836  -439.50995  -439.45888     0.00383     0.03965     0.02958
  Local      22.70730    22.26365    19.21923     0.68653    -1.41890     3.93775
  n-local   376.84763   376.84763   376.84763     0.00000     0.00000     0.00000
  augment    17.14916    17.14916    17.14916     0.00000     0.00000     0.00000
  Kinetic   621.91874   622.42592   619.67290     0.20607    -1.14967    -0.38894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01208     8.37236     7.73094     1.86105     0.52967    -0.76206
  in kB       2.82979     2.62892     2.42751     0.58437     0.16632    -0.23929
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.72 kB
  Total+kin.     4.942       4.745       4.483       0.653       0.129      -0.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40493250 eV

  energy  without entropy=     -461.16683599  energy(sigma->0) =     -461.28588424
 
 d Force =-0.2510880E-01[-0.436E-01,-0.661E-02]  d Energy =-0.2512082E-01 0.120E-04
 d Force = 0.6981545E-01[ 0.303E-01, 0.109E+00]  d Ewald  = 0.6981955E-01-0.410E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2248


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.404932  see above
  kinetic energy EKIN   =         9.953990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.27 K)
  nose potential ES     =        -9.908189
  nose kinetic   EPS    =         0.008503
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350629 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5765
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6396.52 KBytes
  max/ min on nodes  :        800.90        797.54

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.3197: real time    7.7458


--------------------------------------- Iteration   2637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5042: real time    1.5047
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6800: real time    1.7194

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.2944535E-01  (-0.1216604E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0612883 magnetization 

  free energy =  -0.461375487113E+03  energy without entropy=  -0.461138521613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1192: real time    0.1369
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0714: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2835: real time    1.3028

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4960733E-05  (-0.4927833E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0612930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5670
  0.5670

  free energy =  -0.461375492074E+03  energy without entropy=  -0.461138534292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8362: real time    0.8366
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9645: real time    0.9810

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.6803020E-08  (-0.1104967E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0612930 magnetization 

  free energy =  -0.461375492067E+03  energy without entropy=  -0.461138531177E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0593
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.66190  -627.60806  -624.90273     1.17157     2.22194    -2.75300
  Hartree     4.55371     4.81217     6.83805    -0.14984     0.89434    -1.41659
  E(xc)    -439.57576  -439.51208  -439.45708     0.00280     0.04104     0.03004
  Local      22.59018    22.18747    19.59109     0.60688    -1.41306     3.90278
  n-local   376.83720   376.83720   376.83720     0.00000     0.00000     0.00000
  augment    17.14946    17.14946    17.14946     0.00000     0.00000     0.00000
  Kinetic   622.04589   622.42153   619.59516     0.21046    -1.18705    -0.37286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02728     8.37619     7.73966     1.84188     0.55722    -0.60963
  in kB       2.83456     2.63012     2.43025     0.57835     0.17497    -0.19142
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.71 kB
  Total+kin.     4.924       4.725       4.471       0.641       0.134      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37549207 eV

  energy  without entropy=     -461.13853118  energy(sigma->0) =     -461.25701162
 
 d Force =-0.2941671E-01[-0.477E-01,-0.111E-01]  d Energy =-0.2944043E-01 0.237E-04
 d Force = 0.6154906E-01[ 0.223E-01, 0.101E+00]  d Ewald  = 0.6155260E-01-0.354E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.375492  see above
  kinetic energy EKIN   =         9.856161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.23 K)
  nose potential ES     =        -9.840872
  nose kinetic   EPS    =         0.010224
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349978 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5953
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.23        798.52

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9763: real time    6.4762


--------------------------------------- Iteration   2638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5767: real time    1.5772
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7524: real time    1.7975

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3311270E-01  (-0.1315021E-03)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0613474 magnetization 

  free energy =  -0.461342379378E+03  energy without entropy=  -0.461106499218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3475: real time    0.6709
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0604: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.5007: real time    1.8277

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9333741E-05  (-0.9342071E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0613497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837

  free energy =  -0.461342388712E+03  energy without entropy=  -0.461106506651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1111: real time    0.2709
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0171: real time    1.0180
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.1566: real time    1.3167

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9227006E-07  (-0.1512970E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0613497 magnetization 

  free energy =  -0.461342388804E+03  energy without entropy=  -0.461106509856E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2939: real time    0.2943
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.67063  -627.51948  -625.03678     1.19764     2.26605    -2.60473
  Hartree     4.58581     4.83796     6.68746    -0.12013     0.89780    -1.38230
  E(xc)    -439.58224  -439.51728  -439.45680     0.00172     0.04235     0.03034
  Local      22.47219    22.09724    19.96504     0.51951    -1.40302     3.85522
  n-local   376.83770   376.83770   376.83770     0.00000     0.00000     0.00000
  augment    17.14990    17.14990    17.14990     0.00000     0.00000     0.00000
  Kinetic   622.16502   622.42337   619.52914     0.21601    -1.22167    -0.35710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04626     8.39792     7.76418     1.81473     0.58152    -0.45857
  in kB       2.84052     2.63694     2.43795     0.56983     0.18260    -0.14399
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.69 kB
  Total+kin.     4.905       4.709       4.461       0.628       0.139      -0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34238880 eV

  energy  without entropy=     -461.10650986  energy(sigma->0) =     -461.22444933
 
 d Force =-0.3314664E-01[-0.513E-01,-0.150E-01]  d Energy =-0.3310326E-01-0.434E-04
 d Force = 0.5418900E-01[ 0.154E-01, 0.930E-01]  d Ewald  = 0.5419242E-01-0.342E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.342389  see above
  kinetic energy EKIN   =         9.750341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.94 K)
  nose potential ES     =        -9.768610
  nose kinetic   EPS    =         0.011317
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349342 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5917
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6405.04 KBytes
  max/ min on nodes  :        802.50        798.63

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.5809: real time    7.5272


--------------------------------------- Iteration   2639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1179
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    1.5704: real time    1.5706
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7914

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3617655E-01  (-0.1256512E-03)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0614105 magnetization 

  free energy =  -0.461306212165E+03  energy without entropy=  -0.461071358067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1125
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2748

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7867208E-05  (-0.7831352E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0614230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6248
  0.6248

  free energy =  -0.461306220032E+03  energy without entropy=  -0.461071371508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9292: real time    0.9299
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0570: real time    1.0738

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2254501E-07  (-0.1463350E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0614230 magnetization 

  free energy =  -0.461306220055E+03  energy without entropy=  -0.461071369063E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.68037  -627.41886  -625.17556     1.22028     2.30258    -2.44968
  Hartree     4.61991     4.86656     6.53467    -0.08858     0.89847    -1.34465
  E(xc)    -439.58721  -439.52534  -439.45794     0.00064     0.04357     0.03052
  Local      22.35352    21.99583    20.34011     0.42502    -1.38889     3.79560
  n-local   376.84154   376.84154   376.84154     0.00000     0.00000     0.00000
  augment    17.15049    17.15049    17.15049     0.00000     0.00000     0.00000
  Kinetic   622.27541   622.43150   619.47380     0.22286    -1.25357    -0.34197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06180     8.43023     7.79563     1.78023     0.60214    -0.31018
  in kB       2.84540     2.64709     2.44782     0.55899     0.18907    -0.09740
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.68 kB
  Total+kin.     4.885       4.694       4.453       0.614       0.143      -0.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30622005 eV

  energy  without entropy=     -461.07136906  energy(sigma->0) =     -461.18879456
 
 d Force =-0.3618289E-01[-0.541E-01,-0.183E-01]  d Energy =-0.3616875E-01-0.141E-04
 d Force = 0.4788928E-01[ 0.948E-02, 0.863E-01]  d Ewald  = 0.4789233E-01-0.305E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.306220  see above
  kinetic energy EKIN   =         9.639973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.51 K)
  nose potential ES     =        -9.694016
  nose kinetic   EPS    =         0.011617
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348646 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5779
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6404.34 KBytes
  max/ min on nodes  :        802.15        798.28

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0568: real time    6.4397


--------------------------------------- Iteration   2640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    1.5311: real time    1.5322
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7073: real time    1.7466

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3848865E-01  (-0.1181350E-03)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0614921 magnetization 

  free energy =  -0.461267731380E+03  energy without entropy=  -0.461033848107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0725: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5247449E-05  (-0.5252778E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0615065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.461267736628E+03  energy without entropy=  -0.461033855374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8733: real time    0.8734
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0017: real time    1.0188

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3632022E-07  (-0.9583519E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0615065 magnetization 

  free energy =  -0.461267736664E+03  energy without entropy=  -0.461033856226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.69119  -627.30761  -625.31875     1.23940     2.33132    -2.28907
  Hartree     4.65486     4.89860     6.38055    -0.05534     0.89634    -1.30385
  E(xc)    -439.59037  -439.53586  -439.46042    -0.00037     0.04469     0.03061
  Local      22.23600    21.88385    20.71482     0.32427    -1.37072     3.72431
  n-local   376.83566   376.83566   376.83566     0.00000     0.00000     0.00000
  augment    17.15117    17.15117    17.15117     0.00000     0.00000     0.00000
  Kinetic   622.37606   622.44579   619.42864     0.23067    -1.28285    -0.32781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06070     8.46010     7.82016     1.73863     0.61879    -0.16580
  in kB       2.84505     2.65647     2.45553     0.54593     0.19430    -0.05206
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.66 kB
  Total+kin.     4.859       4.677       4.443       0.599       0.145      -0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26773666 eV

  energy  without entropy=     -461.03385623  energy(sigma->0) =     -461.15079645
 
 d Force =-0.3848969E-01[-0.562E-01,-0.208E-01]  d Energy =-0.3848339E-01-0.630E-05
 d Force = 0.4276245E-01[ 0.479E-02, 0.807E-01]  d Ewald  = 0.4276535E-01-0.290E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2190


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.267737  see above
  kinetic energy EKIN   =         9.528544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.05 K)
  nose potential ES     =        -9.619811
  nose kinetic   EPS    =         0.011070
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347934 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5531
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        801.91        797.70

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9330: real time    6.3346


--------------------------------------- Iteration   2641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5901: real time    1.5903
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7659: real time    1.8025

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4015352E-01  (-0.1235091E-03)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0615853 magnetization 

  free energy =  -0.461227583105E+03  energy without entropy=  -0.460994603219E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0594: real time    1.0600
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9583208E-05  (-0.9560152E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0615997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728

  free energy =  -0.461227592689E+03  energy without entropy=  -0.460994619432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0070: real time    1.0073
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1186: real time    1.1522

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4898357E-07  (-0.1660519E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0615997 magnetization 

  free energy =  -0.461227592738E+03  energy without entropy=  -0.460994616869E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2955
    FORHAR:  cpu time    0.2277: real time    0.2282
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.70317  -627.18725  -625.46601     1.25486     2.35219    -2.12413
  Hartree     4.69146     4.93222     6.22465    -0.02069     0.89141    -1.26025
  E(xc)    -439.59178  -439.54827  -439.46416    -0.00136     0.04571     0.03061
  Local      22.11942    21.76452    21.08913     0.21823    -1.34856     3.64215
  n-local   376.83012   376.83012   376.83012     0.00000     0.00000     0.00000
  augment    17.15193    17.15193    17.15193     0.00000     0.00000     0.00000
  Kinetic   622.46611   622.46617   619.39256     0.23957    -1.30959    -0.31488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05261     8.49796     7.84672     1.69060     0.63117    -0.02649
  in kB       2.84251     2.66835     2.46387     0.53085     0.19819    -0.00832
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.64 kB
  Total+kin.     4.831       4.662       4.434       0.583       0.146       0.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22759274 eV

  energy  without entropy=     -460.99461687  energy(sigma->0) =     -461.11110480
 
 d Force =-0.4015500E-01[-0.577E-01,-0.227E-01]  d Energy =-0.4014393E-01-0.111E-04
 d Force = 0.3887924E-01[ 0.136E-02, 0.764E-01]  d Ewald  = 0.3888158E-01-0.234E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.227593  see above
  kinetic energy EKIN   =         9.419356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.65 K)
  nose potential ES     =        -9.548746
  nose kinetic   EPS    =         0.009744
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347240 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5618
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6404.77 KBytes
  max/ min on nodes  :        802.34        797.70

    ORTHCH:  cpu time    0.1019: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1159: real time    6.5089


--------------------------------------- Iteration   2642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5680: real time    1.5683
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7432: real time    1.7829

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4114683E-01  (-0.1156712E-03)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0616873 magnetization 

  free energy =  -0.461186445861E+03  energy without entropy=  -0.460954300999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1159
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0706: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2635: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9311099E-05  (-0.9314117E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0617004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.461186455173E+03  energy without entropy=  -0.460954309380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1127
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    0.9387: real time    0.9390
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0534: real time    1.0807

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7440576E-07  (-0.1527151E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0617004 magnetization 

  free energy =  -0.461186455247E+03  energy without entropy=  -0.460954311473E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2957: real time    0.2961
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.71632  -627.05939  -625.61699     1.26649     2.36518    -1.95609
  Hartree     4.72807     4.96793     6.06865     0.01508     0.88386    -1.21400
  E(xc)    -439.59191  -439.56191  -439.46908    -0.00236     0.04658     0.03052
  Local      22.00605    21.63875    21.46076     0.10807    -1.32266     3.54957
  n-local   376.83658   376.83658   376.83658     0.00000     0.00000     0.00000
  augment    17.15276    17.15276    17.15276     0.00000     0.00000     0.00000
  Kinetic   622.54510   622.49219   619.36497     0.24919    -1.33389    -0.30340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04883     8.55541     7.88615     1.63647     0.63907     0.10660
  in kB       2.84133     2.68640     2.47625     0.51385     0.20067     0.03347
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.63 kB
  Total+kin.     4.806       4.653       4.429       0.566       0.146       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18645525 eV

  energy  without entropy=     -460.95431147  energy(sigma->0) =     -461.07038336
 
 d Force =-0.4116223E-01[-0.584E-01,-0.239E-01]  d Energy =-0.4113749E-01-0.247E-04
 d Force = 0.3626319E-01[-0.814E-03, 0.733E-01]  d Ewald  = 0.3626545E-01-0.226E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.186455  see above
  kinetic energy EKIN   =         9.315564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.43 K)
  nose potential ES     =        -9.483515
  nose kinetic   EPS    =         0.007814
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346592 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5744
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6406.99 KBytes
  max/ min on nodes  :        803.32        797.54

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0451: real time    6.4574


--------------------------------------- Iteration   2643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5722: real time    1.5725
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7472: real time    1.7864

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4153434E-01  (-0.1100043E-03)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0617958 magnetization 

  free energy =  -0.461144920837E+03  energy without entropy=  -0.460913523487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0280
     EDDAV:  cpu time    1.0831: real time    1.0843
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2943

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9197371E-05  (-0.9170990E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0618081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  0.6501

  free energy =  -0.461144930035E+03  energy without entropy=  -0.460913535583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8589: real time    0.8595
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9815: real time    0.9994

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.6242681E-07  (-0.1559032E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0618081 magnetization 

  free energy =  -0.461144930097E+03  energy without entropy=  -0.460913533953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3333: real time    0.3336
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.73069  -626.92564  -625.77128     1.27413     2.37036    -1.78612
  Hartree     4.76579     5.00426     5.91162     0.05175     0.87354    -1.16548
  E(xc)    -439.59147  -439.57623  -439.47506    -0.00340     0.04729     0.03035
  Local      21.89518    21.50943    21.83027    -0.00518    -1.29287     3.44742
  n-local   376.84459   376.84459   376.84459     0.00000     0.00000     0.00000
  augment    17.15363    17.15363    17.15363     0.00000     0.00000     0.00000
  Kinetic   622.61275   622.52375   619.34443     0.25977    -1.35597    -0.29351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.03828     8.62229     7.92672     1.57707     0.64236     0.23266
  in kB       2.83801     2.70740     2.48899     0.49520     0.20170     0.07305
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.62 kB
  Total+kin.     4.780       4.649       4.427       0.548       0.145       0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14493010 eV

  energy  without entropy=     -460.91353395  energy(sigma->0) =     -461.02923203
 
 d Force =-0.4152141E-01[-0.586E-01,-0.244E-01]  d Energy =-0.4152515E-01 0.374E-05
 d Force = 0.3489956E-01[-0.176E-02, 0.716E-01]  d Ewald  = 0.3490124E-01-0.168E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.144930  see above
  kinetic energy EKIN   =         9.220088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.46 K)
  nose potential ES     =        -9.426680
  nose kinetic   EPS    =         0.005554
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345968 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3782: real time    0.5655
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6407.77 KBytes
  max/ min on nodes  :        804.10        797.42

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9667: real time    6.3579


--------------------------------------- Iteration   2644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1267
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5533: real time    1.5539
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7292: real time    1.7755

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4132472E-01  (-0.1092008E-03)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0619066 magnetization 

  free energy =  -0.461103605317E+03  energy without entropy=  -0.460872863409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0804: real time    1.0806
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2891

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8486696E-05  (-0.8485584E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0619197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854

  free energy =  -0.461103613804E+03  energy without entropy=  -0.460872869887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0386: real time    1.0390
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1639: real time    1.1826

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7655717E-07  (-0.1484891E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0619197 magnetization 

  free energy =  -0.461103613880E+03  energy without entropy=  -0.460872872029E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.74628  -626.78766  -625.92842     1.27758     2.36791    -1.61537
  Hartree     4.80298     5.04139     5.75528     0.08907     0.86064    -1.11498
  E(xc)    -439.59129  -439.59077  -439.48187    -0.00447     0.04786     0.03012
  Local      21.78896    21.37776    22.19541    -0.12033    -1.25948     3.33637
  n-local   376.85035   376.85035   376.85035     0.00000     0.00000     0.00000
  augment    17.15454    17.15454    17.15454     0.00000     0.00000     0.00000
  Kinetic   622.66891   622.56042   619.33014     0.27100    -1.37594    -0.28523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01669     8.69454     7.96395     1.51286     0.64100     0.35092
  in kB       2.83124     2.73008     2.50068     0.47504     0.20127     0.11019
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.61 kB
  Total+kin.     4.753       4.648       4.426       0.529       0.142       0.139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10361388 eV

  energy  without entropy=     -460.87287203  energy(sigma->0) =     -460.98824295
 
 d Force =-0.4131554E-01[-0.583E-01,-0.243E-01]  d Energy =-0.4131622E-01 0.674E-06
 d Force = 0.3474523E-01[-0.153E-02, 0.710E-01]  d Ewald  = 0.3474658E-01-0.136E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.103614  see above
  kinetic energy EKIN   =         9.135494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.83 K)
  nose potential ES     =        -9.380596
  nose kinetic   EPS    =         0.003299
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345417 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5742
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6406.37 KBytes
  max/ min on nodes  :        803.28        797.42

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1378: real time    6.5547


--------------------------------------- Iteration   2645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5895: real time    1.5899
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7656: real time    1.8075

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4050838E-01  (-0.1111266E-03)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0620196 magnetization 

  free energy =  -0.461063105426E+03  energy without entropy=  -0.460832912349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0703: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8489712E-05  (-0.8490294E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0620286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6879
  0.6879

  free energy =  -0.461063113916E+03  energy without entropy=  -0.460832922156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9172: real time    0.9175
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0476: real time    1.0634

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6642267E-07  (-0.1405999E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0620286 magnetization 

  free energy =  -0.461063113982E+03  energy without entropy=  -0.460832921145E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2280: real time    0.2284
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.76308  -626.64705  -626.08794     1.27667     2.35806    -1.44489
  Hartree     4.84085     5.07811     5.59807     0.12671     0.84503    -1.06273
  E(xc)    -439.59206  -439.60519  -439.48914    -0.00557     0.04831     0.02984
  Local      21.68649    21.24629    22.55745    -0.23619    -1.22232     3.21718
  n-local   376.85137   376.85137   376.85137     0.00000     0.00000     0.00000
  augment    17.15542    17.15542    17.15542     0.00000     0.00000     0.00000
  Kinetic   622.71333   622.60189   619.32065     0.28309    -1.39397    -0.27862
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98083     8.76935     7.99439     1.44471     0.63511     0.46078
  in kB       2.81998     2.75357     2.51023     0.45364     0.19942     0.14469
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.60 kB
  Total+kin.     4.724       4.649       4.426       0.510       0.138       0.172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06311398 eV

  energy  without entropy=     -460.83292114  energy(sigma->0) =     -460.94801756
 
 d Force =-0.4050814E-01[-0.573E-01,-0.238E-01]  d Energy =-0.4049990E-01-0.824E-05
 d Force = 0.3571569E-01[-0.216E-03, 0.716E-01]  d Ewald  = 0.3571672E-01-0.103E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2148


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.063114  see above
  kinetic energy EKIN   =         9.064096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.62 K)
  nose potential ES     =        -9.347352
  nose kinetic   EPS    =         0.001411
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344959 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.6069
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6406.33 KBytes
  max/ min on nodes  :        803.01        797.62

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0553: real time    6.4958


--------------------------------------- Iteration   2646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1192
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5723: real time    1.5728
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7494: real time    1.7866

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3912625E-01  (-0.1087250E-03)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0621153 magnetization 

  free energy =  -0.461023987669E+03  energy without entropy=  -0.460794230739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0814: real time    1.0816
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2787: real time    1.2987

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7300496E-05  (-0.7288694E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0621252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832

  free energy =  -0.461023994970E+03  energy without entropy=  -0.460794236457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1046
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8844: real time    0.8849
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0013: real time    1.0186

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5338416E-07  (-0.1256916E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0621252 magnetization 

  free energy =  -0.461023995023E+03  energy without entropy=  -0.460794238139E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2278: real time    0.2281
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.78104  -626.50541  -626.24933     1.27123     2.34110    -1.27569
  Hartree     4.87752     5.11451     5.44252     0.16439     0.82698    -1.00909
  E(xc)    -439.59421  -439.61918  -439.49637    -0.00670     0.04868     0.02952
  Local      21.58997    21.11630    22.91327    -0.35144    -1.18183     3.09065
  n-local   376.85699   376.85699   376.85699     0.00000     0.00000     0.00000
  augment    17.15619    17.15619    17.15619     0.00000     0.00000     0.00000
  Kinetic   622.74613   622.64760   619.31515     0.29569    -1.41011    -0.27360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94006     8.85550     8.02693     1.37317     0.62481     0.56179
  in kB       2.80717     2.78062     2.52045     0.43118     0.19619     0.17640
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.59 kB
  Total+kin.     4.697       4.657       4.430       0.491       0.132       0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02399502 eV

  energy  without entropy=     -460.79423814  energy(sigma->0) =     -460.90911658
 
 d Force =-0.3913142E-01[-0.558E-01,-0.225E-01]  d Energy =-0.3911896E-01-0.125E-04
 d Force = 0.3770018E-01[ 0.205E-02, 0.733E-01]  d Ewald  = 0.3770080E-01-0.619E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023995  see above
  kinetic energy EKIN   =         9.007864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.87 K)
  nose potential ES     =        -9.328711
  nose kinetic   EPS    =         0.000238
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344604 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5796
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6408.24 KBytes
  max/ min on nodes  :        803.36        797.73

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0143: real time    6.4146


--------------------------------------- Iteration   2647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5371: real time    1.5376
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7121: real time    1.7509

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3728000E-01  (-0.1073086E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0621996 magnetization 

  free energy =  -0.460986714970E+03  energy without entropy=  -0.460757270317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0840: real time    1.0843
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2635: real time    1.2928

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8496009E-05  (-0.8493070E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0622094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142

  free energy =  -0.460986723466E+03  energy without entropy=  -0.460757280138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9218: real time    0.9221
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0455: real time    1.0632

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7871722E-07  (-0.1457034E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0622094 magnetization 

  free energy =  -0.460986723545E+03  energy without entropy=  -0.460757279793E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3331: real time    0.3335
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.80013  -626.36423  -626.41199     1.26110     2.31738    -1.10870
  Hartree     4.91446     5.14956     5.28679     0.20177     0.80640    -0.95422
  E(xc)    -439.59779  -439.63244  -439.50301    -0.00787     0.04897     0.02913
  Local      21.49800    20.99001    23.26452    -0.46486    -1.13790     2.95755
  n-local   376.86711   376.86711   376.86711     0.00000     0.00000     0.00000
  augment    17.15686    17.15686    17.15686     0.00000     0.00000     0.00000
  Kinetic   622.76775   622.69728   619.31205     0.30898    -1.42459    -0.27019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89477     8.95266     8.06085     1.29912     0.61027     0.65358
  in kB       2.79295     2.81113     2.53110     0.40792     0.19162     0.20522
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.59 kB
  Total+kin.     4.672       4.670       4.437       0.471       0.125       0.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98672354 eV

  energy  without entropy=     -460.75727979  energy(sigma->0) =     -460.87200167
 
 d Force =-0.3728721E-01[-0.538E-01,-0.208E-01]  d Energy =-0.3727148E-01-0.157E-04
 d Force = 0.4057657E-01[ 0.515E-02, 0.760E-01]  d Ewald  = 0.4057677E-01-0.197E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2780


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.986724  see above
  kinetic energy EKIN   =         8.968350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.64 K)
  nose potential ES     =        -9.326059
  nose kinetic   EPS    =         0.000071
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344360 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5839
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.98 KBytes
  max/ min on nodes  :        803.01        797.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0075: real time    6.4937


--------------------------------------- Iteration   2648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5736: real time    1.5739
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7495: real time    1.7882

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3502971E-01  (-0.1054164E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622719 magnetization 

  free energy =  -0.460951693755E+03  energy without entropy=  -0.460722440881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1264
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0842: real time    1.0844
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2783: real time    1.3052

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9685885E-05  (-0.9673700E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399

  free energy =  -0.460951703441E+03  energy without entropy=  -0.460722448213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8853: real time    0.8855
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0040: real time    1.0282

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6952087E-07  (-0.1572320E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622804 magnetization 

  free energy =  -0.460951703511E+03  energy without entropy=  -0.460722450338E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0612
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2957
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.82027  -626.22498  -626.57530     1.24613     2.28729    -0.94474
  Hartree     4.94972     5.18339     5.13365     0.23863     0.78366    -0.89845
  E(xc)    -439.60257  -439.64454  -439.50863    -0.00902     0.04921     0.02864
  Local      21.41266    20.86840    23.60803    -0.57518    -1.09102     2.81874
  n-local   376.86765   376.86765   376.86765     0.00000     0.00000     0.00000
  augment    17.15742    17.15742    17.15742     0.00000     0.00000     0.00000
  Kinetic   622.77872   622.75067   619.31032     0.32255    -1.43742    -0.26819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83185     9.04652     8.08165     1.22311     0.59172     0.73600
  in kB       2.77320     2.84060     2.53763     0.38406     0.18580     0.23110
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.59 kB
  Total+kin.     4.645       4.686       4.445       0.451       0.117       0.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95170351 eV

  energy  without entropy=     -460.72245034  energy(sigma->0) =     -460.83707692
 
 d Force =-0.3503154E-01[-0.515E-01,-0.186E-01]  d Energy =-0.3502003E-01-0.115E-04
 d Force = 0.4418473E-01[ 0.890E-02, 0.795E-01]  d Ewald  = 0.4418480E-01-0.722E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.951704  see above
  kinetic energy EKIN   =         8.946731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.97 K)
  nose potential ES     =        -9.340372
  nose kinetic   EPS    =         0.001115
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344230 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5540
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6406.45 KBytes
  max/ min on nodes  :        802.89        797.54

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0174: real time    6.4027


--------------------------------------- Iteration   2649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5729: real time    1.5735
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7481: real time    1.7874

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3252554E-01  (-0.9894791E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623378 magnetization 

  free energy =  -0.460919177906E+03  energy without entropy=  -0.460689988963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0817: real time    1.0820
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2908

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8910054E-05  (-0.8887417E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550

  free energy =  -0.460919186816E+03  energy without entropy=  -0.460690000193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1062
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9221: real time    0.9225
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0445: real time    1.0594

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7076505E-07  (-0.1516975E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0623452 magnetization 

  free energy =  -0.460919186887E+03  energy without entropy=  -0.460689998767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.84136  -626.08898  -626.73856     1.22623     2.25125    -0.78458
  Hartree     4.98487     5.21521     4.98096     0.27457     0.75866    -0.84206
  E(xc)    -439.60812  -439.65504  -439.51308    -0.01011     0.04940     0.02805
  Local      21.33225    20.75314    23.94587    -0.68120    -1.04105     2.67517
  n-local   376.87460   376.87460   376.87460     0.00000     0.00000     0.00000
  augment    17.15793    17.15793    17.15793     0.00000     0.00000     0.00000
  Kinetic   622.77978   622.80765   619.30856     0.33667    -1.44885    -0.26759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76845     9.15301     8.10477     1.14616     0.56941     0.80899
  in kB       2.75329     2.87404     2.54489     0.35990     0.17880     0.25402
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.60 kB
  Total+kin.     4.622       4.710       4.458       0.432       0.107       0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91918689 eV

  energy  without entropy=     -460.68999877  energy(sigma->0) =     -460.80459283
 
 d Force =-0.3250528E-01[-0.489E-01,-0.161E-01]  d Energy =-0.3251662E-01 0.113E-04
 d Force = 0.4835566E-01[ 0.131E-01, 0.836E-01]  d Ewald  = 0.4835471E-01 0.952E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2176


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0108

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.919187  see above
  kinetic energy EKIN   =         8.943719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.88 K)
  nose potential ES     =        -9.372185
  nose kinetic   EPS    =         0.003456
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344196 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3815: real time    0.5501
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6405.90 KBytes
  max/ min on nodes  :        803.12        797.46

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    6.0474: real time    6.4275


--------------------------------------- Iteration   2650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1281
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5588: real time    1.5592
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0043: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7340: real time    1.7831

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2975866E-01  (-0.9285494E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624023 magnetization 

  free energy =  -0.460889428157E+03  energy without entropy=  -0.460660181329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0714: real time    1.0736
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9678503E-05  (-0.9663472E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6377
  0.6377

  free energy =  -0.460889437836E+03  energy without entropy=  -0.460660191137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0510: real time    1.0512
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1652: real time    1.1911

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8829511E-07  (-0.1830783E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624000 magnetization 

  free energy =  -0.460889437924E+03  energy without entropy=  -0.460660191981E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3336: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.86331  -625.95750  -626.90102     1.20134     2.20971    -0.62890
  Hartree     5.01806     5.24513     4.83137     0.30936     0.73169    -0.78530
  E(xc)    -439.61394  -439.66345  -439.51655    -0.01109     0.04956     0.02735
  Local      21.25855    20.64499    24.27500    -0.78174    -0.98847     2.52763
  n-local   376.87964   376.87964   376.87964     0.00000     0.00000     0.00000
  augment    17.15832    17.15832    17.15832     0.00000     0.00000     0.00000
  Kinetic   622.77150   622.86809   619.30577     0.35109    -1.45876    -0.26811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69734     9.26373     8.12105     1.06896     0.54373     0.87268
  in kB       2.73096     2.90881     2.55001     0.33565     0.17073     0.27402
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.60 kB
  Total+kin.     4.601       4.738       4.473       0.412       0.096       0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88943792 eV

  energy  without entropy=     -460.66019198  energy(sigma->0) =     -460.77481495
 
 d Force =-0.2975168E-01[-0.461E-01,-0.134E-01]  d Energy =-0.2974896E-01-0.271E-05
 d Force = 0.5291592E-01[ 0.177E-01, 0.881E-01]  d Ewald  = 0.5291469E-01 0.123E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2172


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.889438  see above
  kinetic energy EKIN   =         8.959663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.37 K)
  nose potential ES     =        -9.421571
  nose kinetic   EPS    =         0.007048
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344298 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5592
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.38 KBytes
  max/ min on nodes  :        803.05        797.15

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.1485: real time    6.5607


--------------------------------------- Iteration   2651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6065: real time    1.6070
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7825: real time    1.8241

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2680146E-01  (-0.9631654E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0624434 magnetization 

  free energy =  -0.460862636375E+03  energy without entropy=  -0.460633210771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0694: real time    1.0699
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2839

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1188769E-04  (-0.1189604E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0624377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961

  free energy =  -0.460862648263E+03  energy without entropy=  -0.460633225101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1086
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9404: real time    0.9407
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0550: real time    1.0787

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1325307E-06  (-0.1817306E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0624377 magnetization 

  free energy =  -0.460862648396E+03  energy without entropy=  -0.460633224055E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.88599  -625.83167  -627.06186     1.17142     2.16310    -0.47832
  Hartree     5.05063     5.27239     4.68311     0.34267     0.70263    -0.72840
  E(xc)    -439.61944  -439.66937  -439.51944    -0.01195     0.04970     0.02659
  Local      21.18999    20.54533    24.59704    -0.87576    -0.93308     2.37711
  n-local   376.88110   376.88110   376.88110     0.00000     0.00000     0.00000
  augment    17.15857    17.15857    17.15857     0.00000     0.00000     0.00000
  Kinetic   622.75418   622.93192   619.30095     0.36602    -1.46728    -0.26967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61755     9.37678     8.12797     0.99240     0.51507     0.92731
  in kB       2.70591     2.94430     2.55218     0.31161     0.16173     0.29118
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.61 kB
  Total+kin.     4.582       4.770       4.489       0.392       0.084       0.338


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86264840 eV

  energy  without entropy=     -460.63322406  energy(sigma->0) =     -460.74793623
 
 d Force =-0.2683417E-01[-0.433E-01,-0.104E-01]  d Energy =-0.2678953E-01-0.446E-04
 d Force = 0.5768680E-01[ 0.224E-01, 0.930E-01]  d Ewald  = 0.5768466E-01 0.214E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.862648  see above
  kinetic energy EKIN   =         8.994512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.45 K)
  nose potential ES     =        -9.488137
  nose kinetic   EPS    =         0.011709
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344564 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5546
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        802.62        797.34

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0820: real time    6.4572


--------------------------------------- Iteration   2652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5628: real time    1.5633
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7382: real time    1.7822

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2389485E-01  (-0.8729695E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624697 magnetization 

  free energy =  -0.460838753418E+03  energy without entropy=  -0.460609038977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0835: real time    1.0840
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2713: real time    1.2917

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6856433E-05  (-0.6812132E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260

  free energy =  -0.460838760274E+03  energy without entropy=  -0.460609042113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8808: real time    0.8813
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0032: real time    1.0258

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1824810E-07  (-0.1278119E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624694 magnetization 

  free energy =  -0.460838760292E+03  energy without entropy=  -0.460609044505E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.90929  -625.71250  -627.22020     1.13652     2.11189    -0.33337
  Hartree     5.08064     5.29748     4.53894     0.37422     0.67178    -0.67171
  E(xc)    -439.62408  -439.67262  -439.52227    -0.01273     0.04981     0.02578
  Local      21.12836    20.45428    24.90880    -0.96217    -0.87538     2.22457
  n-local   376.88402   376.88402   376.88402     0.00000     0.00000     0.00000
  augment    17.15880    17.15880    17.15880     0.00000     0.00000     0.00000
  Kinetic   622.72853   622.99923   619.29355     0.38124    -1.47427    -0.27194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53548     9.49719     8.13014     0.91709     0.48382     0.97333
  in kB       2.68014     2.98211     2.55286     0.28797     0.15192     0.30563
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.63 kB
  Total+kin.     4.566       4.807       4.508       0.373       0.071       0.360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83876029 eV

  energy  without entropy=     -460.60904450  energy(sigma->0) =     -460.72390240
 
 d Force =-0.2389532E-01[-0.404E-01,-0.736E-02]  d Energy =-0.2388810E-01-0.721E-05
 d Force = 0.6247695E-01[ 0.270E-01, 0.979E-01]  d Ewald  = 0.6247426E-01 0.269E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2172


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.838760  see above
  kinetic energy EKIN   =         9.047742
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.11 K)
  nose potential ES     =        -9.571022
  nose kinetic   EPS    =         0.017133
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344908 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5747
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        802.81        798.09

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9983: real time    6.4054


--------------------------------------- Iteration   2653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.6038: real time    1.6043
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7791: real time    1.8169

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2104268E-01  (-0.8987152E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625093 magnetization 

  free energy =  -0.460817717595E+03  energy without entropy=  -0.460587607941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1073
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0815: real time    1.0819
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2657: real time    1.2850

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8349155E-05  (-0.8346897E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6876
  0.6876

  free energy =  -0.460817725944E+03  energy without entropy=  -0.460587613254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1361
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0737: real time    1.0741
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1987: real time    1.2370

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8099869E-07  (-0.1564469E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625023 magnetization 

  free energy =  -0.460817726025E+03  energy without entropy=  -0.460587614065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3333: real time    0.3336
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.93311  -625.60088  -627.37511     1.09673     2.05655    -0.19453
  Hartree     5.10990     5.31969     4.39680     0.40367     0.63918    -0.61528
  E(xc)    -439.62745  -439.67339  -439.52538    -0.01344     0.04987     0.02497
  Local      21.07145    20.37293    25.21222    -1.04011    -0.81542     2.07083
  n-local   376.89335   376.89335   376.89335     0.00000     0.00000     0.00000
  augment    17.15905    17.15905    17.15905     0.00000     0.00000     0.00000
  Kinetic   622.69563   623.06993   619.28268     0.39711    -1.47988    -0.27492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45732     9.62918     8.13211     0.84395     0.45030     1.01108
  in kB       2.65560     3.02356     2.55348     0.26500     0.14140     0.31748
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.65 kB
  Total+kin.     4.555       4.852       4.530       0.355       0.058       0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81772602 eV

  energy  without entropy=     -460.58761406  energy(sigma->0) =     -460.70267004
 
 d Force =-0.2104507E-01[-0.377E-01,-0.435E-02]  d Energy =-0.2103427E-01-0.108E-04
 d Force = 0.6710574E-01[ 0.314E-01, 0.103E+00]  d Ewald  = 0.6710199E-01 0.374E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.817726  see above
  kinetic energy EKIN   =         9.118365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.30 K)
  nose potential ES     =        -9.668914
  nose kinetic   EPS    =         0.022912
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345363 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5924
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        802.89        797.58

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.2361: real time    6.6577


--------------------------------------- Iteration   2654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1217
    SETDIJ:  cpu time    0.0269: real time    0.0272
     EDDAV:  cpu time    1.5749: real time    1.5765
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7508: real time    1.7961

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1828954E-01  (-0.9183994E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625464 magnetization 

  free energy =  -0.460799436401E+03  energy without entropy=  -0.460568842161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0602: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2457: real time    1.2632

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6689496E-05  (-0.6686394E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7037
  0.7037

  free energy =  -0.460799443090E+03  energy without entropy=  -0.460568844427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8512: real time    0.8517
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9783: real time    0.9988

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2684101E-07  (-0.1218963E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625338 magnetization 

  free energy =  -0.460799443117E+03  energy without entropy=  -0.460568846863E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2337
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.95733  -625.49755  -627.52561     1.05218     1.99751    -0.06221
  Hartree     5.13643     5.33950     4.25980     0.43090     0.60525    -0.55964
  E(xc)    -439.62939  -439.67222  -439.52882    -0.01405     0.04986     0.02416
  Local      21.02108    20.30115    25.50358    -1.10893    -0.75391     1.91714
  n-local   376.89529   376.89529   376.89529     0.00000     0.00000     0.00000
  augment    17.15931    17.15931    17.15931     0.00000     0.00000     0.00000
  Kinetic   622.65633   623.14387   619.26790     0.41347    -1.48393    -0.27816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37024     9.75786     8.11996     0.77357     0.41478     1.04129
  in kB       2.62825     3.06396     2.54966     0.24290     0.13024     0.32696
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.67 kB
  Total+kin.     4.545       4.898       4.553       0.337       0.043       0.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79944312 eV

  energy  without entropy=     -460.56884686  energy(sigma->0) =     -460.68414499
 
 d Force =-0.1830030E-01[-0.351E-01,-0.153E-02]  d Energy =-0.1828291E-01-0.174E-04
 d Force = 0.7140406E-01[ 0.354E-01, 0.107E+00]  d Ewald  = 0.7139941E-01 0.465E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.799443  see above
  kinetic energy EKIN   =         9.205017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.00 K)
  nose potential ES     =        -9.780068
  nose kinetic   EPS    =         0.028573
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345921 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.6015
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        802.66        797.58

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.9613: real time    6.3877


--------------------------------------- Iteration   2655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5379: real time    1.5382
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7137: real time    1.7548

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1561929E-01  (-0.1018636E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625706 magnetization 

  free energy =  -0.460783823804E+03  energy without entropy=  -0.460552667489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1682: real time    0.1868
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0745: real time    1.0747
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3358: real time    1.3548

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6300449E-05  (-0.6301382E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

  free energy =  -0.460783830105E+03  energy without entropy=  -0.460552672317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1116: real time    0.1360
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8420: real time    0.8422
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9820: real time    1.0082

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4103049E-07  (-0.1069602E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625554 magnetization 

  free energy =  -0.460783830146E+03  energy without entropy=  -0.460552671426E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.98187  -625.40313  -627.67070     1.00308     1.93523     0.06323
  Hartree     5.16204     5.35630     4.12568     0.45557     0.56998    -0.50496
  E(xc)    -439.62997  -439.66984  -439.53218    -0.01454     0.04975     0.02335
  Local      20.97514    20.23982    25.78472    -1.16799    -0.69092     1.76451
  n-local   376.89778   376.89778   376.89778     0.00000     0.00000     0.00000
  augment    17.15949    17.15949    17.15949     0.00000     0.00000     0.00000
  Kinetic   622.61118   623.22051   619.24899     0.43067    -1.48639    -0.28164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.28230     9.88943     8.10229     0.70678     0.37764     1.06449
  in kB       2.60064     3.10528     2.54411     0.22193     0.11858     0.33425
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.69 kB
  Total+kin.     4.538       4.949       4.576       0.321       0.027       0.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78383015 eV

  energy  without entropy=     -460.55267143  energy(sigma->0) =     -460.66825079
 
 d Force =-0.1564000E-01[-0.325E-01, 0.127E-02]  d Energy =-0.1561297E-01-0.270E-04
 d Force = 0.7521844E-01[ 0.388E-01, 0.112E+00]  d Ewald  = 0.7521292E-01 0.552E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.783830  see above
  kinetic energy EKIN   =         9.305983
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.13 K)
  nose potential ES     =        -9.902346
  nose kinetic   EPS    =         0.033619
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346575 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3831: real time    0.5688
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6405.47 KBytes
  max/ min on nodes  :        803.40        797.42

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0184: real time    6.4234


--------------------------------------- Iteration   2656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5368: real time    1.5372
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7128: real time    1.7550

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1322526E-01  (-0.1079313E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625836 magnetization 

  free energy =  -0.460770604849E+03  energy without entropy=  -0.460538823177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0735: real time    1.0739
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8405360E-05  (-0.8382385E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905

  free energy =  -0.460770613255E+03  energy without entropy=  -0.460538830196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1240: real time    0.2238
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9394: real time    0.9398
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0917: real time    1.1938

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6573600E-07  (-0.1537734E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0625701 magnetization 

  free energy =  -0.460770613320E+03  energy without entropy=  -0.460538830855E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.00666  -625.31808  -627.80935     0.94969     1.87014     0.18150
  Hartree     5.18457     5.37068     3.99760     0.47748     0.53368    -0.45160
  E(xc)    -439.62958  -439.66701  -439.53464    -0.01492     0.04950     0.02250
  Local      20.93580    20.18848    26.05165    -1.21685    -0.62704     1.61397
  n-local   376.90761   376.90761   376.90761     0.00000     0.00000     0.00000
  augment    17.15964    17.15964    17.15964     0.00000     0.00000     0.00000
  Kinetic   622.56074   623.29981   619.22617     0.44867    -1.48702    -0.28495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20063    10.02964     8.08718     0.64407     0.33925     1.08142
  in kB       2.57499     3.14930     2.53937     0.20224     0.10653     0.33957
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.71 kB
  Total+kin.     4.537       5.004       4.604       0.305       0.011       0.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77061332 eV

  energy  without entropy=     -460.53883086  energy(sigma->0) =     -460.65472209
 
 d Force =-0.1320981E-01[-0.303E-01, 0.391E-02]  d Energy =-0.1321683E-01 0.701E-05
 d Force = 0.7839084E-01[ 0.416E-01, 0.115E+00]  d Ewald  = 0.7838434E-01 0.650E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2218


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.770613  see above
  kinetic energy EKIN   =         9.419029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.64 K)
  nose potential ES     =       -10.033256
  nose kinetic   EPS    =         0.037578
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347263 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.6099
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        803.40        797.50

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0649: real time    6.6126


--------------------------------------- Iteration   2657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5942: real time    1.5945
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7705: real time    1.8129

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1108673E-01  (-0.1220902E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625941 magnetization 

  free energy =  -0.460759526523E+03  energy without entropy=  -0.460527073160E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2855: real time    0.3091
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0721: real time    1.0725
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4498: real time    1.4763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1249544E-04  (-0.1250079E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332

  free energy =  -0.460759539019E+03  energy without entropy=  -0.460527087022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1474: real time    0.1714
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9836: real time    0.9842
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1596: real time    1.1843

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1367612E-06  (-0.1942706E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625800 magnetization 

  free energy =  -0.460759539156E+03  energy without entropy=  -0.460527085825E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.03164  -625.24274  -627.94051     0.89235     1.80265     0.29234
  Hartree     5.20588     5.38211     3.87350     0.49648     0.49640    -0.39969
  E(xc)    -439.62885  -439.66425  -439.53538    -0.01523     0.04914     0.02160
  Local      20.90101    20.14772    26.30579    -1.25529    -0.56248     1.46648
  n-local   376.90815   376.90815   376.90815     0.00000     0.00000     0.00000
  augment    17.15974    17.15974    17.15974     0.00000     0.00000     0.00000
  Kinetic   622.50566   623.38088   619.19985     0.46766    -1.48577    -0.28810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10846    10.16013     8.05966     0.58597     0.29994     1.09264
  in kB       2.54605     3.19027     2.53073     0.18399     0.09418     0.34309
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.74 kB
  Total+kin.     4.535       5.058       4.630       0.291      -0.006       0.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75953916 eV

  energy  without entropy=     -460.52708583  energy(sigma->0) =     -460.64331249
 
 d Force =-0.1108382E-01[-0.284E-01, 0.623E-02]  d Energy =-0.1107416E-01-0.965E-05
 d Force = 0.8079771E-01[ 0.435E-01, 0.118E+00]  d Ewald  = 0.8079007E-01 0.763E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.759539  see above
  kinetic energy EKIN   =         9.541470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.45 K)
  nose potential ES     =       -10.170009
  nose kinetic   EPS    =         0.040056
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348022 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3771: real time    0.5687
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.20        797.03

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.3573: real time    6.7701


--------------------------------------- Iteration   2658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1233
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5747: real time    1.5752
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7501: real time    1.7945

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.9193436E-02  (-0.1165724E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0625960 magnetization 

  free energy =  -0.460750345583E+03  energy without entropy=  -0.460517195225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1253
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    1.0681: real time    1.0685
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2872

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7801486E-05  (-0.7786470E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0625786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.6453

  free energy =  -0.460750353385E+03  energy without entropy=  -0.460517198535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1059: real time    0.1229
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0043: real time    1.0047
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1385: real time    1.1573

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4782260E-07  (-0.1482108E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0625786 magnetization 

  free energy =  -0.460750353432E+03  energy without entropy=  -0.460517201035E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2914: real time    0.2917
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.05683  -625.17724  -628.06314     0.83145     1.73316     0.39556
  Hartree     5.22379     5.39145     3.75664     0.51246     0.45859    -0.34959
  E(xc)    -439.62848  -439.66186  -439.53378    -0.01545     0.04866     0.02062
  Local      20.87301    20.11645    26.54309    -1.28322    -0.49814     1.32308
  n-local   376.91563   376.91563   376.91563     0.00000     0.00000     0.00000
  augment    17.15974    17.15974    17.15974     0.00000     0.00000     0.00000
  Kinetic   622.44664   623.46347   619.17049     0.48764    -1.48231    -0.29070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02202    10.29615     8.03719     0.53288     0.25996     1.09897
  in kB       2.51891     3.23299     2.52367     0.16733     0.08163     0.34508
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.77 kB
  Total+kin.     4.536       5.115       4.659       0.278      -0.023       0.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75035343 eV

  energy  without entropy=     -460.51720103  energy(sigma->0) =     -460.63377723
 
 d Force =-0.9211025E-02[-0.267E-01, 0.825E-02]  d Energy =-0.9185723E-02-0.253E-04
 d Force = 0.8232624E-01[ 0.446E-01, 0.120E+00]  d Ewald  = 0.8231733E-01 0.891E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.750353  see above
  kinetic energy EKIN   =         9.670326
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.45 K)
  nose potential ES     =       -10.309582
  nose kinetic   EPS    =         0.040780
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348830 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3756: real time    0.5396
    FEWALD:  cpu time    0.0229: real time    0.0239

 real space projection operators:
  total allocation   :       6404.69 KBytes
  max/ min on nodes  :        803.67        798.01

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.1331: real time    6.5235


--------------------------------------- Iteration   2659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1236
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5355: real time    1.5359
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7115: real time    1.7574

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.7656997E-02  (-0.1200387E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0625878 magnetization 

  free energy =  -0.460742696387E+03  energy without entropy=  -0.460508835408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1235
    SETDIJ:  cpu time    0.0259: real time    0.0285
     EDDAV:  cpu time    1.0669: real time    1.0691
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2869

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7428922E-05  (-0.7435675E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0625693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7236
  0.7236

  free energy =  -0.460742703816E+03  energy without entropy=  -0.460508840957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1091: real time    0.1285
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8866: real time    0.8870
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0239: real time    1.0447

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6568143E-07  (-0.1317925E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0625693 magnetization 

  free energy =  -0.460742703882E+03  energy without entropy=  -0.460508840966E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.08224  -625.12162  -628.17624     0.76746     1.66205     0.49099
  Hartree     5.24037     5.39822     3.64481     0.52527     0.42045    -0.30156
  E(xc)    -439.62892  -439.65980  -439.52977    -0.01557     0.04812     0.01959
  Local      20.84959    20.09482    26.76523    -1.30077    -0.43447     1.18492
  n-local   376.92096   376.92096   376.92096     0.00000     0.00000     0.00000
  augment    17.15965    17.15965    17.15965     0.00000     0.00000     0.00000
  Kinetic   622.38450   623.54653   619.13875     0.50884    -1.47649    -0.29278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93242    10.42728     8.01191     0.48523     0.21965     1.10116
  in kB       2.49077     3.27416     2.51574     0.15236     0.06897     0.34576
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.80 kB
  Total+kin.     4.538       5.171       4.689       0.266      -0.041       0.483


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74270388 eV

  energy  without entropy=     -460.50884097  energy(sigma->0) =     -460.62577242
 
 d Force =-0.7670365E-02[-0.254E-01, 0.101E-01]  d Energy =-0.7649550E-02-0.208E-04
 d Force = 0.8289517E-01[ 0.447E-01, 0.121E+00]  d Ewald  = 0.8288483E-01 0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.742704  see above
  kinetic energy EKIN   =         9.802220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.55 K)
  nose potential ES     =       -10.448796
  nose kinetic   EPS    =         0.039633
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349647 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3749: real time    0.5530
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6404.49 KBytes
  max/ min on nodes  :        803.16        798.01

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    5.9846: real time    6.3764


--------------------------------------- Iteration   2660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1219
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5813: real time    1.5818
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7569: real time    1.7990

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6525708E-02  (-0.1231095E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625742 magnetization 

  free energy =  -0.460736178108E+03  energy without entropy=  -0.460501614105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1065: real time    0.1260
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0696: real time    1.0699
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2682: real time    1.2896

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9704761E-05  (-0.9668706E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.460736187813E+03  energy without entropy=  -0.460501621839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9340: real time    0.9345
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0598: real time    1.0749

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.6824484E-07  (-0.1763800E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625593 magnetization 

  free energy =  -0.460736187881E+03  energy without entropy=  -0.460501622907E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.10795  -625.07575  -628.27885     0.70091     1.58970     0.57854
  Hartree     5.25353     5.40304     3.54109     0.53476     0.38239    -0.25609
  E(xc)    -439.63019  -439.65788  -439.52392    -0.01556     0.04756     0.01858
  Local      20.83295    20.08172    26.96849    -1.30811    -0.37237     1.05318
  n-local   376.92730   376.92730   376.92730     0.00000     0.00000     0.00000
  augment    17.15956    17.15956    17.15956     0.00000     0.00000     0.00000
  Kinetic   622.31980   623.62998   619.10538     0.53119    -1.46817    -0.29403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.84351    10.55648     7.98756     0.44319     0.17911     1.10017
  in kB       2.46286     3.31473     2.50809     0.13916     0.05624     0.34545
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.83 kB
  Total+kin.     4.541       5.227       4.718       0.256      -0.059       0.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73618788 eV

  energy  without entropy=     -460.50162291  energy(sigma->0) =     -460.61890539
 
 d Force =-0.6531805E-02[-0.245E-01, 0.114E-01]  d Energy =-0.6516001E-02-0.158E-04
 d Force = 0.8246258E-01[ 0.437E-01, 0.121E+00]  d Ewald  = 0.8245100E-01 0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.736188  see above
  kinetic energy EKIN   =         9.933457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.63 K)
  nose potential ES     =       -10.584397
  nose kinetic   EPS    =         0.036678
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350450 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5790
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6405.23 KBytes
  max/ min on nodes  :        803.52        797.27

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0788: real time    6.4828


--------------------------------------- Iteration   2661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1251
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5929: real time    1.5933
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7698: real time    1.8152

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.5670596E-02  (-0.1228854E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625661 magnetization 

  free energy =  -0.460730517217E+03  energy without entropy=  -0.460495269774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1062: real time    0.1270
    SETDIJ:  cpu time    0.0265: real time    0.0283
     EDDAV:  cpu time    1.0724: real time    1.0737
       DOS:  cpu time    0.0024: real time    0.0074
    CHARGE:  cpu time    0.0598: real time    0.0628
    MIXING:  cpu time    0.0044: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    1.2717: real time    1.3224

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7560025E-05  (-0.7551158E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7259
  0.7259

  free energy =  -0.460730524777E+03  energy without entropy=  -0.460495279734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1760
    SETDIJ:  cpu time    0.0264: real time    0.0342
     EDDAV:  cpu time    0.9633: real time    0.9652
       DOS:  cpu time    0.0022: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.0723: real time    1.1700

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5721313E-07  (-0.1357790E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625461 magnetization 

  free energy =  -0.460730524834E+03  energy without entropy=  -0.460495278119E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3359: real time    0.3394
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.3001
    FORHAR:  cpu time    0.2264: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.13405  -625.03938  -628.37012     0.63241     1.51647     0.65814
  Hartree     5.26498     5.40558     3.44353     0.54090     0.34459    -0.21333
  E(xc)    -439.63187  -439.65587  -439.51731    -0.01546     0.04698     0.01764
  Local      20.82113    20.07703    27.15448    -1.30576    -0.31226     0.92885
  n-local   376.93624   376.93624   376.93624     0.00000     0.00000     0.00000
  augment    17.15942    17.15942    17.15942     0.00000     0.00000     0.00000
  Kinetic   622.25345   623.71239   619.07128     0.55487    -1.45719    -0.29461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.75782    10.68394     7.96603     0.40695     0.13860     1.09669
  in kB       2.43595     3.35475     2.50133     0.12778     0.04352     0.34436
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.86 kB
  Total+kin.     4.544       5.282       4.748       0.247      -0.077       0.510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73052483 eV

  energy  without entropy=     -460.49527812  energy(sigma->0) =     -460.61290148
 
 d Force =-0.5669709E-02[-0.237E-01, 0.124E-01]  d Energy =-0.5663047E-02-0.666E-05
 d Force = 0.8102062E-01[ 0.418E-01, 0.120E+00]  d Ewald  = 0.8100747E-01 0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.730525  see above
  kinetic energy EKIN   =        10.060296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.57 K)
  nose potential ES     =       -10.713147
  nose kinetic   EPS    =         0.032161
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351214 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.6442
    FEWALD:  cpu time    0.0240: real time    0.0247

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.28        797.03

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0993: real time    6.7613


--------------------------------------- Iteration   2662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1419
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5269: real time    1.5278
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0595: real time    0.0610
    MIXING:  cpu time    0.0061: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.7040: real time    1.7706

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.5141862E-02  (-0.1212114E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625474 magnetization 

  free energy =  -0.460725382914E+03  energy without entropy=  -0.460489488785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1112
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0831: real time    1.0835
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2872

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7005642E-05  (-0.6991511E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.460725389920E+03  energy without entropy=  -0.460489494080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8874: real time    0.8877
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0100: real time    1.0296

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4271169E-07  (-0.1412649E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625276 magnetization 

  free energy =  -0.460725389963E+03  energy without entropy=  -0.460489495947E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.16068  -625.01216  -628.44928     0.56263     1.44270     0.72980
  Hartree     5.27276     5.40650     3.35517     0.54363     0.30734    -0.17356
  E(xc)    -439.63320  -439.65366  -439.51122    -0.01538     0.04636     0.01675
  Local      20.81607    20.07952    27.31970    -1.29422    -0.25488     0.81291
  n-local   376.94404   376.94404   376.94404     0.00000     0.00000     0.00000
  augment    17.15924    17.15924    17.15924     0.00000     0.00000     0.00000
  Kinetic   622.18616   623.79301   619.03736     0.57981    -1.44338    -0.29444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.67291    10.80499     7.94352     0.37647     0.09815     1.09147
  in kB       2.40929     3.39276     2.49426     0.11821     0.03082     0.34272
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.89 kB
  Total+kin.     4.546       5.334       4.776       0.240      -0.095       0.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72538996 eV

  energy  without entropy=     -460.48949595  energy(sigma->0) =     -460.60744295
 
 d Force =-0.5121601E-02[-0.234E-01, 0.132E-01]  d Energy =-0.5134871E-02 0.133E-04
 d Force = 0.7858972E-01[ 0.389E-01, 0.118E+00]  d Ewald  = 0.7857553E-01 0.142E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.725390  see above
  kinetic energy EKIN   =        10.178908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.25 K)
  nose potential ES     =       -10.831917
  nose kinetic   EPS    =         0.026493
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351906 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5795
    FEWALD:  cpu time    0.0240: real time    0.0252

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        803.83        796.64

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9661: real time    6.4046


--------------------------------------- Iteration   2663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1228
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.5846: real time    1.5855
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7604: real time    1.8052

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4882503E-02  (-0.1245054E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625194 magnetization 

  free energy =  -0.460720507417E+03  energy without entropy=  -0.460484012319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0829: real time    1.0833
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9157936E-05  (-0.9152853E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  0.6729

  free energy =  -0.460720516575E+03  energy without entropy=  -0.460484018958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9861: real time    0.9863
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1128: real time    1.1298

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8695224E-07  (-0.1721436E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625004 magnetization 

  free energy =  -0.460720516662E+03  energy without entropy=  -0.460484018890E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.18801  -624.99363  -628.51570     0.49228     1.36876     0.79356
  Hartree     5.27882     5.40588     3.27383     0.54296     0.27098    -0.13699
  E(xc)    -439.63352  -439.65138  -439.50666    -0.01541     0.04563     0.01593
  Local      20.81559    20.08851    27.46608    -1.27421    -0.20089     0.70637
  n-local   376.95738   376.95738   376.95738     0.00000     0.00000     0.00000
  augment    17.15896    17.15896    17.15896     0.00000     0.00000     0.00000
  Kinetic   622.11903   623.87036   619.00482     0.60592    -1.42669    -0.29373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59675    10.92459     7.92722     0.35154     0.05779     1.08513
  in kB       2.38538     3.43031     2.48914     0.11038     0.01815     0.34073
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.91 kB
  Total+kin.     4.550       5.384       4.803       0.235      -0.113       0.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72051666 eV

  energy  without entropy=     -460.48401889  energy(sigma->0) =     -460.60226778
 
 d Force =-0.4899126E-02[-0.233E-01, 0.135E-01]  d Energy =-0.4873301E-02-0.258E-04
 d Force = 0.7523211E-01[ 0.352E-01, 0.115E+00]  d Ewald  = 0.7521715E-01 0.150E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2405


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.720517  see above
  kinetic energy EKIN   =        10.285524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.57 K)
  nose potential ES     =       -10.937781
  nose kinetic   EPS    =         0.020212
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352563 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.7041
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        803.59        795.35

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1163: real time    6.6874


--------------------------------------- Iteration   2664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1212
    SETDIJ:  cpu time    0.0264: real time    0.0277
     EDDAV:  cpu time    1.5878: real time    1.5885
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7632: real time    1.8063

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.5039709E-02  (-0.1283647E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624921 magnetization 

  free energy =  -0.460715476866E+03  energy without entropy=  -0.460478431430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0276
     EDDAV:  cpu time    1.0729: real time    1.0734
       DOS:  cpu time    0.0024: real time    0.0053
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2844

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1005760E-04  (-0.1003793E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  0.6853

  free energy =  -0.460715486923E+03  energy without entropy=  -0.460478437186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1088
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0007: real time    1.0009
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1197: real time    1.1389

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.9269888E-07  (-0.1790145E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624803 magnetization 

  free energy =  -0.460715487016E+03  energy without entropy=  -0.460478439800E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0623
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.21623  -624.98322  -628.56893     0.42215     1.29499     0.84950
  Hartree     5.28104     5.40408     3.20253     0.53894     0.23595    -0.10398
  E(xc)    -439.63242  -439.64937  -439.50407    -0.01558     0.04472     0.01516
  Local      20.82191    20.10312    27.59010    -1.24657    -0.15113     0.61020
  n-local   376.96201   376.96201   376.96201     0.00000     0.00000     0.00000
  augment    17.15875    17.15875    17.15875     0.00000     0.00000     0.00000
  Kinetic   622.05299   623.94355   618.97478     0.63301    -1.40724    -0.29248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.51656    11.02743     7.90369     0.33194     0.01729     1.07840
  in kB       2.36020     3.46261     2.48176     0.10423     0.00543     0.33862
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.93 kB
  Total+kin.     4.548       5.426       4.824       0.231      -0.131       0.544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71548702 eV

  energy  without entropy=     -460.47843980  energy(sigma->0) =     -460.59696341
 
 d Force =-0.5039288E-02[-0.237E-01, 0.137E-01]  d Energy =-0.5029646E-02-0.964E-05
 d Force = 0.7104968E-01[ 0.307E-01, 0.111E+00]  d Ewald  = 0.7103385E-01 0.158E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2483


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.715487  see above
  kinetic energy EKIN   =        10.376557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.39 K)
  nose potential ES     =       -11.028110
  nose kinetic   EPS    =         0.013932
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353109 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5435
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        802.97        796.02

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1215: real time    6.5424


--------------------------------------- Iteration   2665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.5869: real time    1.5873
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7625: real time    1.8038

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.5378033E-02  (-0.1289803E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0624812 magnetization 

  free energy =  -0.460710108890E+03  energy without entropy=  -0.460472571094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1104
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0713: real time    1.0720
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1086043E-04  (-0.1083715E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0624681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.460710119751E+03  energy without entropy=  -0.460472581773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1032
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9843: real time    0.9850
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1004: real time    1.1186

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1083822E-06  (-0.1971072E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0624681 magnetization 

  free energy =  -0.460710119859E+03  energy without entropy=  -0.460472580982E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3336: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2961
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.24554  -624.98030  -628.60868     0.35302     1.22174     0.89778
  Hartree     5.28137     5.40098     3.13874     0.53163     0.20257    -0.07477
  E(xc)    -439.63004  -439.64805  -439.50329    -0.01583     0.04363     0.01449
  Local      20.83307    20.12298    27.69410    -1.21226    -0.10619     0.52538
  n-local   376.97298   376.97298   376.97298     0.00000     0.00000     0.00000
  augment    17.15863    17.15863    17.15863     0.00000     0.00000     0.00000
  Kinetic   621.98918   624.01063   618.94856     0.66080    -1.38504    -0.29098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44816    11.12637     7.88956     0.31737    -0.02330     1.07191
  in kB       2.33872     3.49368     2.47732     0.09965    -0.00732     0.33658
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.95 kB
  Total+kin.     4.547       5.464       4.843       0.229      -0.149       0.553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71011986 eV

  energy  without entropy=     -460.47258098  energy(sigma->0) =     -460.59135042
 
 d Force =-0.5383150E-02[-0.241E-01, 0.133E-01]  d Energy =-0.5367157E-02-0.160E-04
 d Force = 0.6615297E-01[ 0.255E-01, 0.107E+00]  d Ewald  = 0.6613659E-01 0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2170


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.710120  see above
  kinetic energy EKIN   =        10.448954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.64 K)
  nose potential ES     =       -11.100659
  nose kinetic   EPS    =         0.008276
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353549 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5709
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        802.50        796.37

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0998: real time    6.5060


--------------------------------------- Iteration   2666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1237
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5969: real time    1.5972
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7724: real time    1.8164

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.5811404E-02  (-0.1246649E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624720 magnetization 

  free energy =  -0.460704308347E+03  energy without entropy=  -0.460466338706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0714: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2546: real time    1.2893

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9883230E-05  (-0.9889479E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.7346

  free energy =  -0.460704318230E+03  energy without entropy=  -0.460466347359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3300: real time    0.3752
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9726: real time    0.9734
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.3308: real time    1.3753

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1037165E-06  (-0.1775952E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0624578 magnetization 

  free energy =  -0.460704318333E+03  energy without entropy=  -0.460466348466E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.27614  -624.98420  -628.63488     0.28572     1.14938     0.93860
  Hartree     5.27768     5.39707     3.08570     0.52109     0.17111    -0.04967
  E(xc)    -439.62688  -439.64774  -439.50364    -0.01609     0.04235     0.01394
  Local      20.85164    20.14701    27.77437    -1.17223    -0.06669     0.45264
  n-local   376.99234   376.99234   376.99234     0.00000     0.00000     0.00000
  augment    17.15857    17.15857    17.15857     0.00000     0.00000     0.00000
  Kinetic   621.92782   624.07083   618.92710     0.68903    -1.36030    -0.28921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.39353    11.22240     7.88807     0.30753    -0.06414     1.06630
  in kB       2.32157     3.52383     2.47685     0.09657    -0.02014     0.33482
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.97 kB
  Total+kin.     4.546       5.499       4.862       0.228      -0.166       0.562


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70431833 eV

  energy  without entropy=     -460.46634847  energy(sigma->0) =     -460.58533340
 
 d Force =-0.5798306E-02[-0.246E-01, 0.130E-01]  d Energy =-0.5801526E-02 0.322E-05
 d Force = 0.6070583E-01[ 0.199E-01, 0.102E+00]  d Ewald  = 0.6068913E-01 0.167E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.704318  see above
  kinetic energy EKIN   =        10.500309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.24 K)
  nose potential ES     =       -11.153641
  nose kinetic   EPS    =         0.003807
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353844 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5617
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6404.49 KBytes
  max/ min on nodes  :        803.52        796.95

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.4018: real time    6.9376


--------------------------------------- Iteration   2667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1289
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5729: real time    1.5733
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7490: real time    1.7987

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6351523E-02  (-0.1229763E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0624638 magnetization 

  free energy =  -0.460697966706E+03  energy without entropy=  -0.460459620999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1528: real time    0.1695
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0607: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3064: real time    1.3248

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9275975E-05  (-0.9246194E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0624562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301

  free energy =  -0.460697975982E+03  energy without entropy=  -0.460459634562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1075
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9568: real time    0.9571
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0781: real time    1.0940

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.7537074E-07  (-0.1835660E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0624562 magnetization 

  free energy =  -0.460697976058E+03  energy without entropy=  -0.460459631808E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.30818  -624.99424  -628.64766     0.22108     1.07826     0.97221
  Hartree     5.27198     5.39239     3.04056     0.50757     0.14176    -0.02873
  E(xc)    -439.62360  -439.64839  -439.50433    -0.01637     0.04095     0.01350
  Local      20.87575    20.17475    27.83363    -1.12765    -0.03290     0.39258
  n-local   377.00973   377.00973   377.00973     0.00000     0.00000     0.00000
  augment    17.15859    17.15859    17.15859     0.00000     0.00000     0.00000
  Kinetic   621.86999   624.12215   618.91202     0.71725    -1.33315    -0.28752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34277    11.30348     7.89104     0.30188    -0.10507     1.06204
  in kB       2.30563     3.54929     2.47778     0.09479    -0.03299     0.33348
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.98 kB
  Total+kin.     4.542       5.525       4.876       0.229      -0.183       0.569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69797606 eV

  energy  without entropy=     -460.45963181  energy(sigma->0) =     -460.57880393
 
 d Force =-0.6354331E-02[-0.252E-01, 0.125E-01]  d Energy =-0.6342276E-02-0.121E-04
 d Force = 0.5487536E-01[ 0.139E-01, 0.958E-01]  d Ewald  = 0.5485860E-01 0.168E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.697976  see above
  kinetic energy EKIN   =        10.528789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.12 K)
  nose potential ES     =       -11.185792
  nose kinetic   EPS    =         0.000961
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354018 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5490
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        803.16        796.60

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1263: real time    6.4925


--------------------------------------- Iteration   2668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1172
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.6171: real time    1.6174
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7923: real time    1.8300

 eigenvalue-minimisations  :   932
 total energy-change (2. order) : 0.6870724E-02  (-0.1247229E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624685 magnetization 

  free energy =  -0.460691105258E+03  energy without entropy=  -0.460452442096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0024: real time    0.0074
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2470: real time    1.2739

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1203838E-04  (-0.1203049E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  0.7596

  free energy =  -0.460691117297E+03  energy without entropy=  -0.460452449588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1160
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    1.0234: real time    1.0236
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1512: real time    1.1680

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.1125381E-06  (-0.2135807E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0624633 magnetization 

  free energy =  -0.460691117409E+03  energy without entropy=  -0.460452452717E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.34179  -625.00974  -628.64738     0.15988     1.00874     0.99888
  Hartree     5.26224     5.38724     3.00618     0.49120     0.11489    -0.01210
  E(xc)    -439.62074  -439.64975  -439.50470    -0.01674     0.03945     0.01313
  Local      20.90785    20.20537    27.86898    -1.07951    -0.00544     0.34554
  n-local   377.02616   377.02616   377.02616     0.00000     0.00000     0.00000
  augment    17.15866    17.15866    17.15866     0.00000     0.00000     0.00000
  Kinetic   621.81592   624.16406   618.90385     0.74510    -1.30391    -0.28588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.29682    11.37051     7.90026     0.29994    -0.14628     1.05958
  in kB       2.29120     3.57033     2.48068     0.09418    -0.04593     0.33271
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.99 kB
  Total+kin.     4.533       5.543       4.886       0.231      -0.199       0.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69111741 eV

  energy  without entropy=     -460.45245272  energy(sigma->0) =     -460.57178506
 
 d Force =-0.6844907E-02[-0.256E-01, 0.119E-01]  d Energy =-0.6858649E-02 0.137E-04
 d Force = 0.4884333E-01[ 0.789E-02, 0.898E-01]  d Ewald  = 0.4882683E-01 0.165E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.691117  see above
  kinetic energy EKIN   =        10.533500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.27 K)
  nose potential ES     =       -11.196407
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354025 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5504
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6404.61 KBytes
  max/ min on nodes  :        803.28        796.64

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1750: real time    6.5400


--------------------------------------- Iteration   2669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5828: real time    1.5831
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7590: real time    1.8004

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7236121E-02  (-0.1151061E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0624777 magnetization 

  free energy =  -0.460683881176E+03  energy without entropy=  -0.460444942478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1109: real time    0.1254
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0692: real time    1.0696
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2725: real time    1.2869

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1017708E-04  (-0.1016927E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0624696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  0.7180

  free energy =  -0.460683891353E+03  energy without entropy=  -0.460444951698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9966: real time    0.9971
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1198: real time    1.1406

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.8976394E-07  (-0.1894009E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0624696 magnetization 

  free energy =  -0.460683891443E+03  energy without entropy=  -0.460444950993E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.37702  -625.03003  -628.63462     0.10293     0.94117     1.01895
  Hartree     5.25045     5.38150     2.97963     0.47216     0.09073    -0.00000
  E(xc)    -439.61858  -439.65132  -439.50449    -0.01720     0.03785     0.01279
  Local      20.94602    20.23863    27.88363    -1.02873     0.01547     0.31210
  n-local   377.04701   377.04701   377.04701     0.00000     0.00000     0.00000
  augment    17.15870    17.15870    17.15870     0.00000     0.00000     0.00000
  Kinetic   621.76649   624.19449   618.90335     0.77214    -1.27281    -0.28448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.26158    11.42750     7.92171     0.30130    -0.18758     1.05936
  in kB       2.28013     3.58823     2.48741     0.09461    -0.05890     0.33264
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.99 kB
  Total+kin.     4.523       5.555       4.894       0.235      -0.215       0.579


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68389144 eV

  energy  without entropy=     -460.44495099  energy(sigma->0) =     -460.56442122
 
 d Force =-0.7270347E-02[-0.261E-01, 0.115E-01]  d Energy =-0.7225966E-02-0.444E-04
 d Force = 0.4278945E-01[ 0.191E-02, 0.837E-01]  d Ewald  = 0.4277373E-01 0.157E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.683891  see above
  kinetic energy EKIN   =        10.514332
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.67 K)
  nose potential ES     =       -11.185372
  nose kinetic   EPS    =         0.000982
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353949 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.5701
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        803.32        797.11

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1403: real time    6.5168


--------------------------------------- Iteration   2670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5855: real time    1.5860
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8017

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7672281E-02  (-0.1053139E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0624879 magnetization 

  free energy =  -0.460676219072E+03  energy without entropy=  -0.460437044494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2724

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9968584E-05  (-0.9952975E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0624890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7350
  0.7350

  free energy =  -0.460676229041E+03  energy without entropy=  -0.460437046954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1095
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9721: real time    0.9724
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0972: real time    1.1110

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1080566E-06  (-0.1833110E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0624890 magnetization 

  free energy =  -0.460676229149E+03  energy without entropy=  -0.460437051420E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.41389  -625.05447  -628.61017     0.05095     0.87588     1.03275
  Hartree     5.23451     5.37546     2.96377     0.45070     0.06947     0.00741
  E(xc)    -439.61694  -439.65261  -439.50380    -0.01769     0.03620     0.01244
  Local      20.99276    20.27370    27.87507    -0.97637     0.02955     0.29233
  n-local   377.06279   377.06279   377.06279     0.00000     0.00000     0.00000
  augment    17.15886    17.15886    17.15886     0.00000     0.00000     0.00000
  Kinetic   621.72187   624.21364   618.91082     0.79817    -1.24032    -0.28312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.22844    11.46587     7.94585     0.30576    -0.22922     1.06181
  in kB       2.26973     3.60028     2.49499     0.09601    -0.07197     0.33341
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.99 kB
  Total+kin.     4.508       5.557       4.896       0.239      -0.231       0.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67622915 eV

  energy  without entropy=     -460.43705142  energy(sigma->0) =     -460.55664028
 
 d Force =-0.7668602E-02[-0.264E-01, 0.111E-01]  d Energy =-0.7662294E-02-0.631E-05
 d Force = 0.3688400E-01[-0.383E-02, 0.776E-01]  d Ewald  = 0.3686914E-01 0.149E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.676229  see above
  kinetic energy EKIN   =        10.471934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.36 K)
  nose potential ES     =       -11.153159
  nose kinetic   EPS    =         0.003755
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353698 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3804: real time    0.5567
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        803.87        796.76

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1049: real time    6.4700


--------------------------------------- Iteration   2671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1186
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.6160: real time    1.6165
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7920: real time    1.8346

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.7904347E-02  (-0.9641238E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0625172 magnetization 

  free energy =  -0.460668324694E+03  energy without entropy=  -0.460428935183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1378
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.3284

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8738184E-05  (-0.8713575E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0625189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6851
  0.6851

  free energy =  -0.460668333432E+03  energy without entropy=  -0.460428944582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1723: real time    0.2196
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9957: real time    0.9959
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1963: real time    1.2195

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7145263E-07  (-0.1702605E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0625189 magnetization 

  free energy =  -0.460668333503E+03  energy without entropy=  -0.460428942661E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45231  -625.08252  -628.57499     0.00462     0.81320     1.04065
  Hartree     5.21644     5.36915     2.95537     0.42695     0.05124     0.01014
  E(xc)    -439.61544  -439.65325  -439.50305    -0.01812     0.03455     0.01215
  Local      21.04593    20.31033    27.84721    -0.92317     0.03675     0.28631
  n-local   377.07926   377.07926   377.07926     0.00000     0.00000     0.00000
  augment    17.15911    17.15911    17.15911     0.00000     0.00000     0.00000
  Kinetic   621.68274   624.22002   618.92683     0.82276    -1.20670    -0.28191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20424    11.49062     7.97824     0.31303    -0.27096     1.06734
  in kB       2.26213     3.60805     2.50516     0.09829    -0.08508     0.33514
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.98 kB
  Total+kin.     4.490       5.552       4.896       0.245      -0.245       0.585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66833350 eV

  energy  without entropy=     -460.42894266  energy(sigma->0) =     -460.54863808
 
 d Force =-0.7882076E-02[-0.265E-01, 0.108E-01]  d Energy =-0.7895645E-02 0.136E-04
 d Force = 0.3129589E-01[-0.919E-02, 0.718E-01]  d Ewald  = 0.3128236E-01 0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.668334  see above
  kinetic energy EKIN   =        10.407869
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.37 K)
  nose potential ES     =       -11.100813
  nose kinetic   EPS    =         0.007977
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353300 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5515
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.44        797.34

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.4324: real time    6.8554


--------------------------------------- Iteration   2672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1254
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.6005: real time    1.6009
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    1.7791: real time    1.8254

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.7826146E-02  (-0.9161260E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0625429 magnetization 

  free energy =  -0.460660507286E+03  energy without entropy=  -0.460420918693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3555
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0696: real time    1.0699
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4826: real time    1.5174

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9381373E-05  (-0.9390109E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0625417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  0.7291

  free energy =  -0.460660516667E+03  energy without entropy=  -0.460420923036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.6274
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9603: real time    0.9607
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0703: real time    1.6177

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9112455E-07  (-0.1605733E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0625417 magnetization 

  free energy =  -0.460660516758E+03  energy without entropy=  -0.460420925709E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3352: real time    0.3357
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.49208  -625.11367  -628.53021    -0.03546     0.75341     1.04304
  Hartree     5.19449     5.36251     2.95673     0.40110     0.03611     0.00815
  E(xc)    -439.61348  -439.65306  -439.50268    -0.01853     0.03296     0.01200
  Local      21.10757    20.34826    27.79829    -0.86990     0.03701     0.29375
  n-local   377.09697   377.09697   377.09697     0.00000     0.00000     0.00000
  augment    17.15933    17.15933    17.15933     0.00000     0.00000     0.00000
  Kinetic   621.64867   624.21372   618.95108     0.84590    -1.17250    -0.28050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.18997    11.50255     8.01801     0.32311    -0.31302     1.07643
  in kB       2.25765     3.61180     2.51765     0.10146    -0.09829     0.33800
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.97 kB
  Total+kin.     4.471       5.540       4.892       0.253      -0.260       0.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66051676 eV

  energy  without entropy=     -460.42092571  energy(sigma->0) =     -460.54072123
 
 d Force =-0.7839051E-02[-0.263E-01, 0.107E-01]  d Energy =-0.7816745E-02-0.223E-04
 d Force = 0.2615834E-01[-0.140E-01, 0.663E-01]  d Ewald  = 0.2614647E-01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.660517  see above
  kinetic energy EKIN   =        10.324450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.78 K)
  nose potential ES     =       -11.029914
  nose kinetic   EPS    =         0.013158
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352823 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5802
    FEWALD:  cpu time    0.0244: real time    0.0248

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        803.79        797.58

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.3774: real time    7.3137


--------------------------------------- Iteration   2673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1299
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5834: real time    1.5849
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7591: real time    1.8100

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7596427E-02  (-0.8955771E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0625522 magnetization 

  free energy =  -0.460652920241E+03  energy without entropy=  -0.460413124629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0701: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1042425E-04  (-0.1037288E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0625614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.460652930665E+03  energy without entropy=  -0.460413137580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9674: real time    0.9676
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0934: real time    1.1122

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.5600259E-07  (-0.1909230E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0625614 magnetization 

  free energy =  -0.460652930721E+03  energy without entropy=  -0.460413134241E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2960
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.53295  -625.14752  -628.47707    -0.06878     0.69679     1.04030
  Hartree     5.17018     5.35584     2.96501     0.37339     0.02429     0.00144
  E(xc)    -439.61059  -439.65195  -439.50295    -0.01897     0.03144     0.01207
  Local      21.17614    20.38713    27.73203    -0.81708     0.03021     0.31444
  n-local   377.11581   377.11581   377.11581     0.00000     0.00000     0.00000
  augment    17.15953    17.15953    17.15953     0.00000     0.00000     0.00000
  Kinetic   621.62014   624.19381   618.98383     0.86717    -1.13786    -0.27878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.18677    11.50115     8.06469     0.33574    -0.35513     1.08948
  in kB       2.25664     3.61135     2.53231     0.10542    -0.11151     0.34209
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.95 kB
  Total+kin.     4.450       5.522       4.886       0.261      -0.273       0.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65293072 eV

  energy  without entropy=     -460.41313424  energy(sigma->0) =     -460.53303248
 
 d Force =-0.7569453E-02[-0.260E-01, 0.108E-01]  d Energy =-0.7586037E-02 0.166E-04
 d Force = 0.2159767E-01[-0.182E-01, 0.614E-01]  d Ewald  = 0.2158728E-01 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.652931  see above
  kinetic energy EKIN   =        10.224522
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.67 K)
  nose potential ES     =       -10.942520
  nose kinetic   EPS    =         0.018719
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352210 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3805: real time    0.6321
    FEWALD:  cpu time    0.0231: real time    0.0235

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        803.32        797.07

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.1036: real time    6.5585


--------------------------------------- Iteration   2674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5761: real time    1.5768
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7518: real time    1.7910

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7099115E-02  (-0.1023067E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625700 magnetization 

  free energy =  -0.460645831550E+03  energy without entropy=  -0.460405812942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0557: real time    1.0561
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1564555E-04  (-0.1566059E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7203
  0.7203

  free energy =  -0.460645847196E+03  energy without entropy=  -0.460405824146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1728: real time    0.2575
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9858: real time    0.9860
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1867: real time    1.2725

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1657932E-06  (-0.2325000E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625773 magnetization 

  free energy =  -0.460645847362E+03  energy without entropy=  -0.460405827692E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0701: real time    0.0701
    FORLOC:  cpu time    0.2109: real time    0.2109
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.57454  -625.18376  -628.41693    -0.09493     0.64355     1.03281
  Hartree     5.14213     5.34869     2.98197     0.34401     0.01577    -0.00992
  E(xc)    -439.60646  -439.65002  -439.50398    -0.01953     0.02995     0.01235
  Local      21.25327    20.42727    27.64736    -0.76517     0.01648     0.34780
  n-local   377.13430   377.13430   377.13430     0.00000     0.00000     0.00000
  augment    17.15969    17.15969    17.15969     0.00000     0.00000     0.00000
  Kinetic   621.59650   624.16083   619.02465     0.88667    -1.10325    -0.27636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.19340    11.48550     8.11557     0.35104    -0.39750     1.10668
  in kB       2.25872     3.60644     2.54828     0.11023    -0.12481     0.34750
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.93 kB
  Total+kin.     4.429       5.498       4.877       0.270      -0.286       0.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64584736 eV

  energy  without entropy=     -460.40582769  energy(sigma->0) =     -460.52583753
 
 d Force =-0.7088181E-02[-0.253E-01, 0.111E-01]  d Energy =-0.7083359E-02-0.482E-05
 d Force = 0.1768990E-01[-0.217E-01, 0.571E-01]  d Ewald  = 0.1768145E-01 0.844E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2329


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.645847  see above
  kinetic energy EKIN   =        10.111341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.15 K)
  nose potential ES     =       -10.841096
  nose kinetic   EPS    =         0.024062
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351540 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.6654
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        803.12        796.64

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.1799: real time    6.7605


--------------------------------------- Iteration   2675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1252
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5578: real time    1.5580
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7882

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.6370120E-02  (-0.8328898E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0625826 magnetization 

  free energy =  -0.460639477076E+03  energy without entropy=  -0.460399195430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1293
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0749: real time    1.0752
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2963

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9504428E-05  (-0.9473769E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0625881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6273
  0.6273

  free energy =  -0.460639486580E+03  energy without entropy=  -0.460399206004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1147
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9518: real time    0.9529
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0813: real time    1.0960

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6119990E-07  (-0.1748849E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0625881 magnetization 

  free energy =  -0.460639486641E+03  energy without entropy=  -0.460399204676E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1230: real time    0.1230
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.61639  -625.22216  -628.35118    -0.11361     0.59388     1.02095
  Hartree     5.11166     5.34158     3.00505     0.31323     0.01062    -0.02579
  E(xc)    -439.60102  -439.64748  -439.50574    -0.02018     0.02845     0.01272
  Local      21.33761    20.46825    27.54772    -0.71441    -0.00403     0.39337
  n-local   377.15585   377.15585   377.15585     0.00000     0.00000     0.00000
  augment    17.15981    17.15981    17.15981     0.00000     0.00000     0.00000
  Kinetic   621.57778   624.11406   619.07373     0.90394    -1.06877    -0.27307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.21380    11.45843     8.17375     0.36897    -0.43986     1.12817
  in kB       2.26513     3.59794     2.56655     0.11586    -0.13812     0.35425
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.92 kB
  Total+kin.     4.410       5.469       4.867       0.281      -0.298       0.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63948664 eV

  energy  without entropy=     -460.39920468  energy(sigma->0) =     -460.51934566
 
 d Force =-0.6376306E-02[-0.245E-01, 0.117E-01]  d Energy =-0.6360720E-02-0.156E-04
 d Force = 0.1449659E-01[-0.245E-01, 0.535E-01]  d Ewald  = 0.1448966E-01 0.693E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2650


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.639487  see above
  kinetic energy EKIN   =         9.988469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.34 K)
  nose potential ES     =       -10.728432
  nose kinetic   EPS    =         0.028627
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350822 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3801: real time    0.7186
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6396.45 KBytes
  max/ min on nodes  :        804.14        796.25

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0606: real time    6.6874


--------------------------------------- Iteration   2676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5819: real time    1.5821
       DOS:  cpu time    0.0026: real time    0.0040
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7600: real time    1.8002

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.5460291E-02  (-0.8268056E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625882 magnetization 

  free energy =  -0.460634026289E+03  energy without entropy=  -0.460393429673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0482: real time    1.0484
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2371: real time    1.2629

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7824390E-05  (-0.7818646E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7366
  0.7366

  free energy =  -0.460634034113E+03  energy without entropy=  -0.460393431583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8990: real time    0.8992
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0275: real time    1.0483

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.7899325E-07  (-0.1389347E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0625948 magnetization 

  free energy =  -0.460634034192E+03  energy without entropy=  -0.460393435562E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.65796  -625.26255  -628.28125    -0.12463     0.54793     1.00510
  Hartree     5.07795     5.33394     3.03537     0.28113     0.00871    -0.04612
  E(xc)    -439.59428  -439.64469  -439.50808    -0.02087     0.02690     0.01305
  Local      21.43001    20.51075    27.43272    -0.66496    -0.03109     0.45046
  n-local   377.17316   377.17316   377.17316     0.00000     0.00000     0.00000
  augment    17.15990    17.15990    17.15990     0.00000     0.00000     0.00000
  Kinetic   621.56350   624.05433   619.13061     0.91928    -1.03476    -0.26849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.24078    11.41334     8.23095     0.38995    -0.48230     1.15400
  in kB       2.27360     3.58378     2.58451     0.12244    -0.15144     0.36236
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.89 kB
  Total+kin.     4.390       5.434       4.854       0.292      -0.309       0.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63403419 eV

  energy  without entropy=     -460.39343556  energy(sigma->0) =     -460.51373488
 
 d Force =-0.5485008E-02[-0.235E-01, 0.125E-01]  d Energy =-0.5452449E-02-0.326E-04
 d Force = 0.1204588E-01[-0.265E-01, 0.506E-01]  d Ewald  = 0.1204016E-01 0.572E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2358


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.634034  see above
  kinetic energy EKIN   =         9.859552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.33 K)
  nose potential ES     =       -10.607560
  nose kinetic   EPS    =         0.031959
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350084 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.6693
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        803.16        796.37

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0303: real time    6.5641


--------------------------------------- Iteration   2677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5944: real time    1.5948
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7705: real time    1.8124

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4419392E-02  (-0.8753797E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626044 magnetization 

  free energy =  -0.460629614722E+03  energy without entropy=  -0.460388623215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1163
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0479: real time    1.0485
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2387: real time    1.2598

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1099610E-04  (-0.1095546E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746

  free energy =  -0.460629625718E+03  energy without entropy=  -0.460388637080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9840: real time    0.9844
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1101: real time    1.1273

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6194205E-07  (-0.1957243E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626060 magnetization 

  free energy =  -0.460629625780E+03  energy without entropy=  -0.460388634409E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3337: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.69864  -625.30489  -628.20857    -0.12791     0.50581     0.98562
  Hartree     5.04181     5.32620     3.07095     0.24792     0.01008    -0.07074
  E(xc)    -439.58638  -439.64202  -439.51075    -0.02154     0.02533     0.01330
  Local      21.52960    20.55461    27.30513    -0.61690    -0.06458     0.51845
  n-local   377.19156   377.19156   377.19156     0.00000     0.00000     0.00000
  augment    17.16003    17.16003    17.16003     0.00000     0.00000     0.00000
  Kinetic   621.55332   623.98133   619.19556     0.93248    -1.00108    -0.26245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.27981    11.35532     8.29241     0.41405    -0.52444     1.18418
  in kB       2.28586     3.56557     2.60381     0.13001    -0.16467     0.37183
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.87 kB
  Total+kin.     4.373       5.395       4.842       0.305      -0.320       0.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62962578 eV

  energy  without entropy=     -460.38863441  energy(sigma->0) =     -460.50913009
 
 d Force =-0.4422836E-02[-0.222E-01, 0.134E-01]  d Energy =-0.4408413E-02-0.144E-04
 d Force = 0.1033899E-01[-0.277E-01, 0.484E-01]  d Ewald  = 0.1033514E-01 0.385E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2768


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.629626  see above
  kinetic energy EKIN   =         9.728234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.25 K)
  nose potential ES     =       -10.481661
  nose kinetic   EPS    =         0.033743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349310 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6656
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        802.50        796.64

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.1078: real time    6.6596


--------------------------------------- Iteration   2678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5841: real time    1.5846
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7595: real time    1.8020

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3094238E-02  (-0.8287223E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626082 magnetization 

  free energy =  -0.460626531480E+03  energy without entropy=  -0.460385059131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0616: real time    1.0621
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9692779E-05  (-0.9687963E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7177
  0.7177

  free energy =  -0.460626541173E+03  energy without entropy=  -0.460385066067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.9383: real time    0.9390
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0527: real time    1.0852

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8329744E-07  (-0.1579498E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0626104 magnetization 

  free energy =  -0.460626541256E+03  energy without entropy=  -0.460385069183E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2278: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.73776  -625.34917  -628.13451    -0.12349     0.46760     0.96288
  Hartree     5.00288     5.31771     3.11246     0.21362     0.01465    -0.09943
  E(xc)    -439.57775  -439.63970  -439.51340    -0.02225     0.02374     0.01352
  Local      21.63677    20.60056    27.16506    -0.56996    -0.10435     0.59631
  n-local   377.21017   377.21017   377.21017     0.00000     0.00000     0.00000
  augment    17.16010    17.16010    17.16010     0.00000     0.00000     0.00000
  Kinetic   621.54611   623.89615   619.26794     0.94372    -0.96786    -0.25459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32903    11.28433     8.35634     0.44164    -0.56621     1.21868
  in kB       2.30131     3.54327     2.62389     0.13867    -0.17779     0.38267
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.85 kB
  Total+kin.     4.358       5.353       4.829       0.318      -0.330       0.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62654126 eV

  energy  without entropy=     -460.38506918  energy(sigma->0) =     -460.50580522
 
 d Force =-0.3119449E-02[-0.208E-01, 0.145E-01]  d Energy =-0.3084524E-02-0.349E-04
 d Force = 0.9362200E-02[-0.283E-01, 0.470E-01]  d Ewald  = 0.9359242E-02 0.296E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1443: real time    0.2991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.626541  see above
  kinetic energy EKIN   =         9.598119
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.21 K)
  nose potential ES     =       -10.353974
  nose kinetic   EPS    =         0.033834
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348561 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3812: real time    0.7507
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        802.23        797.58

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    6.0296: real time    6.7313


--------------------------------------- Iteration   2679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1235
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5592: real time    1.5596
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7359: real time    1.7793

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1537493E-02  (-0.7562472E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0625960 magnetization 

  free energy =  -0.460625003679E+03  energy without entropy=  -0.460382941871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1283
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0583: real time    1.0586
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2450: real time    1.2813

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7970115E-05  (-0.7962221E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066

  free energy =  -0.460625011650E+03  energy without entropy=  -0.460382951734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1238
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0455: real time    1.0460
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1760: real time    1.1994

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8117649E-07  (-0.1456527E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626027 magnetization 

  free energy =  -0.460625011731E+03  energy without entropy=  -0.460382950177E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.3011
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.77461  -625.39549  -628.06040    -0.11151     0.43335     0.93721
  Hartree     4.96182     5.30924     3.15782     0.17851     0.02240    -0.13194
  E(xc)    -439.56916  -439.63756  -439.51568    -0.02304     0.02211     0.01376
  Local      21.75087    20.64792    27.01539    -0.52402    -0.15015     0.68319
  n-local   377.22619   377.22619   377.22619     0.00000     0.00000     0.00000
  augment    17.16008    17.16008    17.16008     0.00000     0.00000     0.00000
  Kinetic   621.54092   623.79895   619.34790     0.95282    -0.93491    -0.24480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38462    11.19783     8.41981     0.47276    -0.60720     1.25742
  in kB       2.31877     3.51611     2.64382     0.14845    -0.19066     0.39483
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.82 kB
  Total+kin.     4.345       5.307       4.817       0.333      -0.339       0.585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62501173 eV

  energy  without entropy=     -460.38295018  energy(sigma->0) =     -460.50398095
 
 d Force =-0.1563744E-02[-0.190E-01, 0.159E-01]  d Energy =-0.1529525E-02-0.342E-04
 d Force = 0.9065662E-02[-0.281E-01, 0.463E-01]  d Ewald  = 0.9064112E-02 0.155E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2603


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.625012  see above
  kinetic energy EKIN   =         9.472622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.31 K)
  nose potential ES     =       -10.227709
  nose kinetic   EPS    =         0.032264
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347835 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3812: real time    0.7297
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        802.89        797.34

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    6.1478: real time    6.7904


--------------------------------------- Iteration   2680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1258
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5642: real time    1.5644
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7407: real time    1.7852

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1802211E-03  (-0.8179010E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625749 magnetization 

  free energy =  -0.460625191871E+03  energy without entropy=  -0.460382423646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0600: real time    1.0604
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2495: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1149032E-04  (-0.1149331E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.460625203361E+03  energy without entropy=  -0.460382430902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9541: real time    0.9543
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0799: real time    1.0966

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1098592E-06  (-0.1789631E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625825 magnetization 

  free energy =  -0.460625203471E+03  energy without entropy=  -0.460382433733E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.80846  -625.44397  -627.98745    -0.09221     0.40306     0.90897
  Hartree     4.91823     5.29967     3.20820     0.14260     0.03309    -0.16816
  E(xc)    -439.56161  -439.63518  -439.51737    -0.02393     0.02043     0.01398
  Local      21.87235    20.69773    26.85568    -0.47867    -0.20165     0.77822
  n-local   377.23768   377.23768   377.23768     0.00000     0.00000     0.00000
  augment    17.15993    17.15993    17.15993     0.00000     0.00000     0.00000
  Kinetic   621.53655   623.69120   619.43482     0.96007    -0.90227    -0.23280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.44319    11.09556     8.47999     0.50784    -0.64733     1.30022
  in kB       2.33716     3.48400     2.66271     0.15946    -0.20326     0.40827
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.80 kB
  Total+kin.     4.334       5.258       4.805       0.349      -0.348       0.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62520347 eV

  energy  without entropy=     -460.38243373  energy(sigma->0) =     -460.50381860
 
 d Force = 0.1604493E-03[-0.172E-01, 0.175E-01]  d Energy = 0.1917401E-03-0.313E-04
 d Force = 0.9389413E-02[-0.274E-01, 0.462E-01]  d Ewald  = 0.9388436E-02 0.977E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2426


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.625203  see above
  kinetic energy EKIN   =         9.354794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.65 K)
  nose potential ES     =       -10.105965
  nose kinetic   EPS    =         0.029226
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347148 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.7198
    FEWALD:  cpu time    0.0242: real time    0.0246

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        803.05        797.19

    ORTHCH:  cpu time    0.1026: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0560: real time    6.6316


--------------------------------------- Iteration   2681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1229
    SETDIJ:  cpu time    0.0271: real time    0.0274
     EDDAV:  cpu time    1.5755: real time    1.5759
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7525: real time    1.7951

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2013186E-02  (-0.8197742E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0625441 magnetization 

  free energy =  -0.460627216547E+03  energy without entropy=  -0.460383607954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0624: real time    1.0627
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0624
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2745

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1046267E-04  (-0.1041481E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0625532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

  free energy =  -0.460627227009E+03  energy without entropy=  -0.460383619992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9452: real time    0.9456
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0709: real time    1.0892

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.6205210E-07  (-0.1830233E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0625532 magnetization 

  free energy =  -0.460627227071E+03  energy without entropy=  -0.460383618525E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.83853  -625.49481  -627.91681    -0.06594     0.37673     0.87849
  Hartree     4.87268     5.29016     3.26132     0.10605     0.04660    -0.20776
  E(xc)    -439.55595  -439.63193  -439.51850    -0.02488     0.01871     0.01414
  Local      22.00047    20.74884    26.68904    -0.43356    -0.25859     0.88047
  n-local   377.24630   377.24630   377.24630     0.00000     0.00000     0.00000
  augment    17.15971    17.15971    17.15971     0.00000     0.00000     0.00000
  Kinetic   621.53234   623.57326   619.52886     0.96533    -0.86971    -0.21856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.50552    10.98006     8.53843     0.54701    -0.68626     1.34678
  in kB       2.35673     3.44773     2.68106     0.17176    -0.21549     0.42289
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.78 kB
  Total+kin.     4.326       5.207       4.794       0.366      -0.356       0.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62722707 eV

  energy  without entropy=     -460.38361852  energy(sigma->0) =     -460.50542280
 
 d Force = 0.2015400E-02[-0.152E-01, 0.192E-01]  d Energy = 0.2023601E-02-0.820E-05
 d Force = 0.1026303E-01[-0.261E-01, 0.467E-01]  d Ewald  = 0.1026288E-01 0.141E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2676


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.627227  see above
  kinetic energy EKIN   =         9.247330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.31 K)
  nose potential ES     =        -9.991647
  nose kinetic   EPS    =         0.025049
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346496 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.7476
    FEWALD:  cpu time    0.0236: real time    0.0243

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        803.05        797.15

    ORTHCH:  cpu time    0.1016: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0706: real time    6.7214


--------------------------------------- Iteration   2682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1257
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5662: real time    1.5665
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7435: real time    1.7885

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3962791E-02  (-0.7714907E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625071 magnetization 

  free energy =  -0.460631189800E+03  energy without entropy=  -0.460386608936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1237
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0806: real time    1.0808
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2786: real time    1.3009

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7634627E-05  (-0.7608358E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854

  free energy =  -0.460631197435E+03  energy without entropy=  -0.460386613455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0184: real time    1.0201
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1297: real time    1.1639

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8134111E-07  (-0.1420063E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625155 magnetization 

  free energy =  -0.460631197516E+03  energy without entropy=  -0.460386615665E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.86407  -625.54817  -627.84950    -0.03312     0.35434     0.84612
  Hartree     4.82536     5.27958     3.31809     0.06891     0.06279    -0.25052
  E(xc)    -439.55245  -439.62725  -439.51927    -0.02584     0.01698     0.01421
  Local      22.13472    20.80238    26.51537    -0.38820    -0.32073     0.98898
  n-local   377.25391   377.25391   377.25391     0.00000     0.00000     0.00000
  augment    17.15945    17.15945    17.15945     0.00000     0.00000     0.00000
  Kinetic   621.52711   623.44663   619.62956     0.96892    -0.83715    -0.20200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57254    10.85502     8.59612     0.59068    -0.72377     1.39679
  in kB       2.37777     3.40847     2.69918     0.18547    -0.22726     0.43859
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.75 kB
  Total+kin.     4.322       5.156       4.785       0.384      -0.363       0.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63119752 eV

  energy  without entropy=     -460.38661567  energy(sigma->0) =     -460.50890659
 
 d Force = 0.3942821E-02[-0.132E-01, 0.211E-01]  d Energy = 0.3970445E-02-0.276E-04
 d Force = 0.1160613E-01[-0.245E-01, 0.477E-01]  d Ewald  = 0.1160610E-01 0.336E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2408


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.631198  see above
  kinetic energy EKIN   =         9.152516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.36 K)
  nose potential ES     =        -9.887410
  nose kinetic   EPS    =         0.020154
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345937 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6466
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        802.97        797.23

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1335: real time    6.7807


--------------------------------------- Iteration   2683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1233
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5605: real time    1.5610
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7354: real time    1.7791

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5992035E-02  (-0.8004145E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0624625 magnetization 

  free energy =  -0.460637189470E+03  energy without entropy=  -0.460391493348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1292
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0476: real time    1.0483
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2405: real time    1.2732

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1103996E-04  (-0.1099621E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0624722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.460637200510E+03  energy without entropy=  -0.460391505677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1077
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9445: real time    0.9449
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0597: real time    1.0821

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.9256701E-07  (-0.1964298E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0624722 magnetization 

  free energy =  -0.460637200603E+03  energy without entropy=  -0.460391504429E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3330: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.88435  -625.60431  -627.78642     0.00574     0.33583     0.81217
  Hartree     4.77652     5.26896     3.37654     0.03121     0.08163    -0.29615
  E(xc)    -439.55066  -439.62076  -439.52000    -0.02678     0.01527     0.01423
  Local      22.27439    20.85743    26.33740    -0.34203    -0.38798     1.10279
  n-local   377.26093   377.26093   377.26093     0.00000     0.00000     0.00000
  augment    17.15916    17.15916    17.15916     0.00000     0.00000     0.00000
  Kinetic   621.52036   623.31132   619.73725     0.97084    -0.80433    -0.18317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.64487    10.72126     8.65337     0.63897    -0.75958     1.44988
  in kB       2.40049     3.36647     2.71715     0.20064    -0.23851     0.45526
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.74 kB
  Total+kin.     4.322       5.105       4.779       0.403      -0.369       0.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63720060 eV

  energy  without entropy=     -460.39150443  energy(sigma->0) =     -460.51435252
 
 d Force = 0.5979589E-02[-0.110E-01, 0.230E-01]  d Energy = 0.6003087E-02-0.235E-04
 d Force = 0.1333289E-01[-0.225E-01, 0.491E-01]  d Ewald  = 0.1333324E-01-0.352E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2694


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.637201  see above
  kinetic energy EKIN   =         9.072316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.87 K)
  nose potential ES     =        -9.795592
  nose kinetic   EPS    =         0.015016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345460 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.6720
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        801.80        797.58

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0266: real time    6.6787


--------------------------------------- Iteration   2684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1268
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5690: real time    1.5693
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7448: real time    1.7917

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.8127781E-02  (-0.9182319E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0624120 magnetization 

  free energy =  -0.460645328291E+03  energy without entropy=  -0.460398379623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0476: real time    1.0480
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2293: real time    1.2603

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1532513E-04  (-0.1532184E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0624216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  0.6888

  free energy =  -0.460645343616E+03  energy without entropy=  -0.460398395180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1060: real time    0.1471
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9957: real time    0.9960
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1300: real time    1.1731

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1673061E-06  (-0.2229582E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0624216 magnetization 

  free energy =  -0.460645343784E+03  energy without entropy=  -0.460398395663E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2956: real time    0.2961
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.89863  -625.66343  -627.72835     0.05006     0.32116     0.77699
  Hartree     4.72663     5.25699     3.43766    -0.00708     0.10281    -0.34426
  E(xc)    -439.54955  -439.61250  -439.52092    -0.02771     0.01362     0.01419
  Local      22.41843    20.91540    26.15474    -0.29454    -0.45993     1.22083
  n-local   377.26103   377.26103   377.26103     0.00000     0.00000     0.00000
  augment    17.15883    17.15883    17.15883     0.00000     0.00000     0.00000
  Kinetic   621.51130   623.16846   619.85174     0.97144    -0.77101    -0.16206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71656    10.57329     8.70324     0.69217    -0.79336     1.50568
  in kB       2.42300     3.32001     2.73281     0.21734    -0.24911     0.47278
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.72 kB
  Total+kin.     4.326       5.053       4.774       0.423      -0.374       0.593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64534378 eV

  energy  without entropy=     -460.39839566  energy(sigma->0) =     -460.52186972
 
 d Force = 0.8153273E-02[-0.876E-02, 0.251E-01]  d Energy = 0.8143181E-02 0.101E-04
 d Force = 0.1533895E-01[-0.202E-01, 0.509E-01]  d Ewald  = 0.1533918E-01-0.224E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2248


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.645344  see above
  kinetic energy EKIN   =         9.008361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.89 K)
  nose potential ES     =        -9.718173
  nose kinetic   EPS    =         0.010108
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345047 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5876
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6396.17 KBytes
  max/ min on nodes  :        801.09        797.03

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.1020: real time    6.5904


--------------------------------------- Iteration   2685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5920: real time    1.5923
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7682: real time    1.8098

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1039161E-01  (-0.8691368E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623571 magnetization 

  free energy =  -0.460655735230E+03  energy without entropy=  -0.460407400205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0272
     EDDAV:  cpu time    1.0594: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0615
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2731

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1521978E-04  (-0.1517058E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5709
  0.5709

  free energy =  -0.460655750450E+03  energy without entropy=  -0.460407416162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0292: real time    1.0298
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.1542: real time    1.1733

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1254525E-06  (-0.2503172E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623600 magnetization 

  free energy =  -0.460655750576E+03  energy without entropy=  -0.460407414968E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.90624  -625.72575  -627.67595     0.09920     0.31026     0.74089
  Hartree     4.67557     5.24518     3.49945    -0.04582     0.12627    -0.39460
  E(xc)    -439.54795  -439.60296  -439.52212    -0.02860     0.01199     0.01406
  Local      22.56634    20.97479    25.97009    -0.24525    -0.53637     1.34226
  n-local   377.25178   377.25178   377.25178     0.00000     0.00000     0.00000
  augment    17.15836    17.15836    17.15836     0.00000     0.00000     0.00000
  Kinetic   621.49909   623.01848   619.97320     0.97072    -0.73698    -0.13874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78546    10.40838     8.74331     0.75026    -0.82483     1.56387
  in kB       2.44463     3.26822     2.74540     0.23558    -0.25900     0.49105
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.70 kB
  Total+kin.     4.331       4.999       4.770       0.444      -0.379       0.597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65575058 eV

  energy  without entropy=     -460.40741497  energy(sigma->0) =     -460.53158277
 
 d Force = 0.1037415E-01[-0.647E-02, 0.272E-01]  d Energy = 0.1040679E-01-0.326E-04
 d Force = 0.1752788E-01[-0.179E-01, 0.529E-01]  d Ewald  = 0.1752837E-01-0.489E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2370


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.655751  see above
  kinetic energy EKIN   =         8.961834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.44 K)
  nose potential ES     =        -9.656732
  nose kinetic   EPS    =         0.005863
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344786 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5574
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        801.45        797.23

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1578: real time    6.5884


--------------------------------------- Iteration   2686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1241
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5751: real time    1.5755
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7513: real time    1.7957

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1265788E-01  (-0.7225979E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622846 magnetization 

  free energy =  -0.460668408329E+03  energy without entropy=  -0.460418561494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1253
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0605: real time    1.0608
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2562: real time    1.2817

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1007062E-04  (-0.1005793E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  0.7207

  free energy =  -0.460668418400E+03  energy without entropy=  -0.460418570286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9400: real time    0.9403
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0557: real time    1.0810

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1070857E-06  (-0.1842084E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622884 magnetization 

  free energy =  -0.460668418507E+03  energy without entropy=  -0.460418571043E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.90654  -625.79142  -627.62975     0.15247     0.30307     0.70421
  Hartree     4.62412     5.23219     3.56306    -0.08489     0.15165    -0.44690
  E(xc)    -439.54492  -439.59294  -439.52343    -0.02941     0.01034     0.01386
  Local      22.71663    21.03709    25.78276    -0.19375    -0.61672     1.46619
  n-local   377.25025   377.25025   377.25025     0.00000     0.00000     0.00000
  augment    17.15780    17.15780    17.15780     0.00000     0.00000     0.00000
  Kinetic   621.48316   622.86245   620.10172     0.96900    -0.70201    -0.11331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86900    10.24393     8.79092     0.81342    -0.85367     1.62406
  in kB       2.47086     3.21659     2.76034     0.25541    -0.26805     0.50995
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.69 kB
  Total+kin.     4.346       4.949       4.772       0.467      -0.382       0.601


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66841851 eV

  energy  without entropy=     -460.41857104  energy(sigma->0) =     -460.54349478
 
 d Force = 0.1262626E-01[-0.416E-02, 0.294E-01]  d Energy = 0.1266793E-01-0.417E-04
 d Force = 0.1977804E-01[-0.155E-01, 0.551E-01]  d Ewald  = 0.1977840E-01-0.365E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2289


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.668419  see above
  kinetic energy EKIN   =         8.933562
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.56 K)
  nose potential ES     =        -9.612417
  nose kinetic   EPS    =         0.002628
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344646 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3786: real time    0.5931
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        802.50        797.50

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0455: real time    6.5332


--------------------------------------- Iteration   2687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5939: real time    1.5941
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7694: real time    1.8119

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1488610E-01  (-0.7659466E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622128 magnetization 

  free energy =  -0.460683304495E+03  energy without entropy=  -0.460431836808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2668

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1138459E-04  (-0.1135634E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7167
  0.7167

  free energy =  -0.460683315880E+03  energy without entropy=  -0.460431846642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1122
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9827: real time    0.9831
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1061: real time    1.1248

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9210135E-07  (-0.1983573E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622145 magnetization 

  free energy =  -0.460683315972E+03  energy without entropy=  -0.460431847099E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.89896  -625.86057  -627.59019     0.20910     0.29951     0.66725
  Hartree     4.57204     5.21968     3.62648    -0.12442     0.17897    -0.50072
  E(xc)    -439.54009  -439.58318  -439.52450    -0.03011     0.00862     0.01358
  Local      22.86880    21.10067    25.59531    -0.13930    -0.70083     1.59168
  n-local   377.24943   377.24943   377.24943     0.00000     0.00000     0.00000
  augment    17.15721    17.15721    17.15721     0.00000     0.00000     0.00000
  Kinetic   621.46274   622.70079   620.23782     0.96630    -0.66603    -0.08593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.95969    10.07254     8.84006     0.88157    -0.87975     1.68586
  in kB       2.49934     3.16277     2.77577     0.27681    -0.27624     0.52936
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.68 kB
  Total+kin.     4.366       4.900       4.779       0.490      -0.385       0.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68331597 eV

  energy  without entropy=     -460.43184710  energy(sigma->0) =     -460.55758154
 
 d Force = 0.1489457E-01[-0.186E-02, 0.316E-01]  d Energy = 0.1489746E-01-0.290E-05
 d Force = 0.2199593E-01[-0.132E-01, 0.572E-01]  d Ewald  = 0.2199628E-01-0.350E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2119


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.683316  see above
  kinetic energy EKIN   =         8.924018
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.26 K)
  nose potential ES     =        -9.585927
  nose kinetic   EPS    =         0.000639
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344585 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5744
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        802.42        797.30

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1036: real time    6.5120


--------------------------------------- Iteration   2688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5570: real time    1.5573
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7326: real time    1.7726

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1715011E-01  (-0.6933110E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621349 magnetization 

  free energy =  -0.460700465993E+03  energy without entropy=  -0.460447287747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0706: real time    1.0707
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1009294E-04  (-0.1009221E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  0.7911

  free energy =  -0.460700476086E+03  energy without entropy=  -0.460447296518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1211
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0278: real time    1.0281
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1518: real time    1.1791

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1098274E-06  (-0.1722924E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621298 magnetization 

  free energy =  -0.460700476196E+03  energy without entropy=  -0.460447296850E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.88295  -625.93325  -627.55758     0.26832     0.29950     0.63033
  Hartree     4.52062     5.20584     3.69113    -0.16439     0.20801    -0.55596
  E(xc)    -439.53373  -439.57413  -439.52494    -0.03075     0.00683     0.01323
  Local      23.02101    21.16718    25.40663    -0.08153    -0.78817     1.71804
  n-local   377.24130   377.24130   377.24130     0.00000     0.00000     0.00000
  augment    17.15656    17.15656    17.15656     0.00000     0.00000     0.00000
  Kinetic   621.43665   622.53512   620.38154     0.96297    -0.62901    -0.05687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04795     9.88712     8.88315     0.95463    -0.90283     1.74877
  in kB       2.52705     3.10455     2.78930     0.29975    -0.28349     0.54911
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.68 kB
  Total+kin.     4.390       4.850       4.787       0.514      -0.386       0.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70047620 eV

  energy  without entropy=     -460.44729685  energy(sigma->0) =     -460.57388652
 
 d Force = 0.1713952E-01[ 0.394E-03, 0.339E-01]  d Energy = 0.1716022E-01-0.207E-04
 d Force = 0.2407839E-01[-0.112E-01, 0.593E-01]  d Ewald  = 0.2407829E-01 0.957E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.700476  see above
  kinetic energy EKIN   =         8.933310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.55 K)
  nose potential ES     =        -9.577496
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344662 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6087
    FEWALD:  cpu time    0.0234: real time    0.0240

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.77        797.70

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1388: real time    6.5656


--------------------------------------- Iteration   2689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6055: real time    1.6058
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7810: real time    1.8206

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1929655E-01  (-0.7040710E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620413 magnetization 

  free energy =  -0.460719772640E+03  energy without entropy=  -0.460464816234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0320
     EDDAV:  cpu time    1.0607: real time    1.0611
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2461: real time    1.2758

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8964891E-05  (-0.8930575E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7238
  0.7238

  free energy =  -0.460719781605E+03  energy without entropy=  -0.460464825650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8936: real time    0.8939
       DOS:  cpu time    0.0023: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.0207: real time    1.0540

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5401580E-07  (-0.1506494E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620369 magnetization 

  free energy =  -0.460719781659E+03  energy without entropy=  -0.460464824703E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3335: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2975
    FORHAR:  cpu time    0.2261: real time    0.2330
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0176
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.85809  -626.00949  -627.53213     0.32931     0.30296     0.59377
  Hartree     4.46893     5.19295     3.75477    -0.20471     0.23843    -0.61212
  E(xc)    -439.52663  -439.56567  -439.52443    -0.03136     0.00501     0.01277
  Local      23.17370    21.23395    25.21947    -0.02005    -0.87818     1.84426
  n-local   377.23357   377.23357   377.23357     0.00000     0.00000     0.00000
  augment    17.15586    17.15586    17.15586     0.00000     0.00000     0.00000
  Kinetic   621.40408   622.36634   620.53301     0.95917    -0.59088    -0.02626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.13993     9.69602     8.92863     1.03235    -0.92265     1.81242
  in kB       2.55593     3.04454     2.80358     0.32416    -0.28971     0.56910
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.67 kB
  Total+kin.     4.420       4.802       4.801       0.539      -0.386       0.618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71978166 eV

  energy  without entropy=     -460.46482470  energy(sigma->0) =     -460.59230318
 
 d Force = 0.1929496E-01[ 0.251E-02, 0.361E-01]  d Energy = 0.1930546E-01-0.105E-04
 d Force = 0.2591352E-01[-0.942E-02, 0.612E-01]  d Ewald  = 0.2591328E-01 0.245E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.3855


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0138

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.719782  see above
  kinetic energy EKIN   =         8.961155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.42 K)
  nose potential ES     =        -9.586896
  nose kinetic   EPS    =         0.000677
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344845 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6638
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        803.12        797.42

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0257: real time    6.7821


--------------------------------------- Iteration   2690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.6604
    SETDIJ:  cpu time    0.0263: real time    0.0309
     EDDAV:  cpu time    1.5847: real time    1.5853
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7607: real time    2.3450

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2136778E-01  (-0.6903201E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619418 magnetization 

  free energy =  -0.460741149385E+03  energy without entropy=  -0.460484375024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0698: real time    1.0705
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2872

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1010683E-04  (-0.1009409E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.460741159492E+03  energy without entropy=  -0.460484388194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9506: real time    0.9508
       DOS:  cpu time    0.0022: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.0807: real time    1.1003

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9097630E-07  (-0.1676053E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619325 magnetization 

  free energy =  -0.460741159583E+03  energy without entropy=  -0.460484386653E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.82397  -626.08919  -627.51395     0.39120     0.30979     0.55785
  Hartree     4.41868     5.17894     3.81880    -0.24527     0.27006    -0.66880
  E(xc)    -439.51976  -439.55727  -439.52295    -0.03201     0.00322     0.01215
  Local      23.32449    21.30269    25.03271     0.04536    -0.97035     1.96941
  n-local   377.22102   377.22102   377.22102     0.00000     0.00000     0.00000
  augment    17.15506    17.15506    17.15506     0.00000     0.00000     0.00000
  Kinetic   621.36418   622.19624   620.69208     0.95510    -0.55164     0.00556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22821     9.49599     8.97128     1.11439    -0.93893     1.87617
  in kB       2.58366     2.98174     2.81698     0.34992    -0.29482     0.58912
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.67 kB
  Total+kin.     4.452       4.754       4.818       0.565      -0.386       0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74115958 eV

  energy  without entropy=     -460.48438665  energy(sigma->0) =     -460.61277312
 
 d Force = 0.2134334E-01[ 0.453E-02, 0.382E-01]  d Energy = 0.2137792E-01-0.346E-04
 d Force = 0.2740229E-01[-0.806E-02, 0.629E-01]  d Ewald  = 0.2740203E-01 0.258E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.741160  see above
  kinetic energy EKIN   =         9.006928
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.84 K)
  nose potential ES     =        -9.613438
  nose kinetic   EPS    =         0.002503
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345167 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5860
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.96 KBytes
  max/ min on nodes  :        802.93        798.55

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0809: real time    7.0480


--------------------------------------- Iteration   2691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.6078: real time    1.6082
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7849: real time    1.8274

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2320657E-01  (-0.7183312E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618307 magnetization 

  free energy =  -0.460764366063E+03  energy without entropy=  -0.460505769189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1166
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0833: real time    1.0837
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2748: real time    1.2961

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1037330E-04  (-0.1033276E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6741
  0.6741

  free energy =  -0.460764376436E+03  energy without entropy=  -0.460505777764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9508: real time    0.9512
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0786: real time    1.0971

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5509082E-07  (-0.1814443E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618256 magnetization 

  free energy =  -0.460764376491E+03  energy without entropy=  -0.460505777915E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.78029  -626.17219  -627.50306     0.45315     0.31986     0.52284
  Hartree     4.36901     5.16593     3.88154    -0.28623     0.30283    -0.72563
  E(xc)    -439.51388  -439.54833  -439.52073    -0.03270     0.00148     0.01132
  Local      23.47365    21.37056    24.84870     0.11526    -1.06437     2.09260
  n-local   377.21427   377.21427   377.21427     0.00000     0.00000     0.00000
  augment    17.15424    17.15424    17.15424     0.00000     0.00000     0.00000
  Kinetic   621.31619   622.02688   620.85825     0.95099    -0.51147     0.03831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32170     9.29987     9.02171     1.20047    -0.95166     1.93945
  in kB       2.61301     2.92015     2.83281     0.37695    -0.29882     0.60898
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.68 kB
  Total+kin.     4.491       4.711       4.841       0.591      -0.384       0.632


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76437649 eV

  energy  without entropy=     -460.50577792  energy(sigma->0) =     -460.63507720
 
 d Force = 0.2322313E-01[ 0.630E-02, 0.401E-01]  d Energy = 0.2321691E-01 0.622E-05
 d Force = 0.2843250E-01[-0.722E-02, 0.641E-01]  d Ewald  = 0.2843213E-01 0.370E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.764376  see above
  kinetic energy EKIN   =         9.069618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.79 K)
  nose potential ES     =        -9.655994
  nose kinetic   EPS    =         0.005199
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345554 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3772: real time    0.5980
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        802.81        798.44

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1226: real time    6.5372


--------------------------------------- Iteration   2692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1220
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5520: real time    1.5525
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7279: real time    1.7704

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2486499E-01  (-0.6992901E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0617310 magnetization 

  free energy =  -0.460789241427E+03  energy without entropy=  -0.460528841663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1106
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0691: real time    1.0695
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2741

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5604098E-05  (-0.5591159E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0617167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  0.6842

  free energy =  -0.460789247031E+03  energy without entropy=  -0.460528845936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1266
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9384: real time    0.9397
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0694: real time    1.0954

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2742490E-07  (-0.9880946E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0617167 magnetization 

  free energy =  -0.460789247058E+03  energy without entropy=  -0.460528845703E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.72684  -626.25824  -627.49937     0.51426     0.33306     0.48901
  Hartree     4.32139     5.15243     3.94390    -0.32747     0.33636    -0.78232
  E(xc)    -439.50931  -439.53844  -439.51818    -0.03336    -0.00022     0.01033
  Local      23.61880    21.43867    24.66699     0.18977    -1.15927     2.21306
  n-local   377.19623   377.19623   377.19623     0.00000     0.00000     0.00000
  augment    17.15339    17.15339    17.15339     0.00000     0.00000     0.00000
  Kinetic   621.25991   621.86007   621.03068     0.94710    -0.47049     0.07161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40208     9.09262     9.06215     1.29031    -0.96056     2.00168
  in kB       2.63825     2.85508     2.84551     0.40516    -0.30161     0.62853
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.69 kB
  Total+kin.     4.529       4.667       4.864       0.618      -0.381       0.640


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78924706 eV

  energy  without entropy=     -460.52884570  energy(sigma->0) =     -460.65904638
 
 d Force = 0.2484589E-01[ 0.781E-02, 0.419E-01]  d Energy = 0.2487057E-01-0.247E-04
 d Force = 0.2891496E-01[-0.698E-02, 0.648E-01]  d Ewald  = 0.2891461E-01 0.345E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.789247  see above
  kinetic energy EKIN   =         9.147791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.22 K)
  nose potential ES     =        -9.713016
  nose kinetic   EPS    =         0.008401
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346070 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6093
    FEWALD:  cpu time    0.0239: real time    0.0245

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        802.54        798.44

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0412: real time    6.4835


--------------------------------------- Iteration   2693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1219
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5275: real time    1.5281
       DOS:  cpu time    0.0026: real time    0.0077
    CHARGE:  cpu time    0.0573: real time    0.0893
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7015: real time    1.7790

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2622853E-01  (-0.7665890E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0616242 magnetization 

  free energy =  -0.460815475562E+03  energy without entropy=  -0.460553324469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5524800E-05  (-0.5476467E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0616085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864

  free energy =  -0.460815481087E+03  energy without entropy=  -0.460553330357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8641: real time    0.8643
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9881: real time    1.0040

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1949502E-08  (-0.1130697E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0616085 magnetization 

  free energy =  -0.460815481085E+03  energy without entropy=  -0.460553329791E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2279
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.66350  -626.34697  -627.50273     0.57367     0.34922     0.45659
  Hartree     4.27511     5.14038     4.00448    -0.36894     0.37047    -0.83854
  E(xc)    -439.50581  -439.52769  -439.51577    -0.03390    -0.00191     0.00921
  Local      23.75979    21.50442    24.48961     0.26905    -1.25445     2.33000
  n-local   377.17893   377.17893   377.17893     0.00000     0.00000     0.00000
  augment    17.15256    17.15256    17.15256     0.00000     0.00000     0.00000
  Kinetic   621.19502   621.69780   621.20851     0.94362    -0.42903     0.10516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48060     8.88794     9.10409     1.38351    -0.96570     2.06242
  in kB       2.66290     2.79081     2.85868     0.43442    -0.30323     0.64760
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.70 kB
  Total+kin.     4.570       4.626       4.891       0.644      -0.377       0.647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81548108 eV

  energy  without entropy=     -460.55332979  energy(sigma->0) =     -460.68440544
 
 d Force = 0.2620844E-01[ 0.907E-02, 0.433E-01]  d Energy = 0.2623403E-01-0.256E-04
 d Force = 0.2875327E-01[-0.744E-02, 0.649E-01]  d Ewald  = 0.2875303E-01 0.237E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.815481  see above
  kinetic energy EKIN   =         9.239680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.07 K)
  nose potential ES     =        -9.782573
  nose kinetic   EPS    =         0.011702
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346673 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6283
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        803.12        798.52

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9391: real time    6.4189


--------------------------------------- Iteration   2694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1256
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5843: real time    1.5850
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7614: real time    1.8062

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2728493E-01  (-0.8916068E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0615184 magnetization 

  free energy =  -0.460842766020E+03  energy without entropy=  -0.460578943742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0586: real time    1.0591
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8385647E-05  (-0.8386865E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0614994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.7399

  free energy =  -0.460842774405E+03  energy without entropy=  -0.460578953390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1090
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9269: real time    0.9274
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0493: real time    1.0645

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7581320E-07  (-0.1352914E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0614994 magnetization 

  free energy =  -0.460842774481E+03  energy without entropy=  -0.460578952864E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.59028  -626.43790  -627.51290     0.63050     0.36816     0.42579
  Hartree     4.23164     5.12814     4.06430    -0.41053     0.40485    -0.89381
  E(xc)    -439.50293  -439.51661  -439.51399    -0.03424    -0.00363     0.00804
  Local      23.89402    21.56910    24.31590     0.35304    -1.34902     2.44257
  n-local   377.16431   377.16431   377.16431     0.00000     0.00000     0.00000
  augment    17.15173    17.15173    17.15173     0.00000     0.00000     0.00000
  Kinetic   621.12223   621.54160   621.39049     0.94078    -0.38724     0.13856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.55923     8.68888     9.14835     1.47956    -0.96688     2.12115
  in kB       2.68759     2.72830     2.87258     0.46458    -0.30360     0.66604
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.71 kB
  Total+kin.     4.614       4.589       4.922       0.671      -0.372       0.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84277448 eV

  energy  without entropy=     -460.57895286  energy(sigma->0) =     -460.71086367
 
 d Force = 0.2726853E-01[ 0.997E-02, 0.446E-01]  d Energy = 0.2729340E-01-0.249E-04
 d Force = 0.2786783E-01[-0.865E-02, 0.644E-01]  d Ewald  = 0.2786820E-01-0.369E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2414


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.842774  see above
  kinetic energy EKIN   =         9.343138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.29 K)
  nose potential ES     =        -9.862399
  nose kinetic   EPS    =         0.014691
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347345 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6333
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6405.39 KBytes
  max/ min on nodes  :        803.20        798.44

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0435: real time    6.5416


--------------------------------------- Iteration   2695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1285
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5803: real time    1.5807
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7566: real time    1.8062

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2792425E-01  (-0.9382326E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0614097 magnetization 

  free energy =  -0.460870698656E+03  energy without entropy=  -0.460605314397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0600: real time    1.0606
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0598: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2741

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6839958E-05  (-0.6795731E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0613943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  0.6658

  free energy =  -0.460870705496E+03  energy without entropy=  -0.460605320215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1180
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0051: real time    1.0054
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1299: real time    1.1521

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3993500E-07  (-0.1269608E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0613943 magnetization 

  free energy =  -0.460870705536E+03  energy without entropy=  -0.460605320853E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.50728  -626.53045  -627.52954     0.68391     0.38966     0.39679
  Hartree     4.19016     5.11760     4.12188    -0.45219     0.43919    -0.94762
  E(xc)    -439.50014  -439.50607  -439.51320    -0.03438    -0.00538     0.00684
  Local      24.02130    21.63020    24.14799     0.44172    -1.44215     2.54983
  n-local   377.14994   377.14994   377.14994     0.00000     0.00000     0.00000
  augment    17.15093    17.15093    17.15093     0.00000     0.00000     0.00000
  Kinetic   621.04171   621.39365   621.57516     0.93885    -0.34541     0.17136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63513     8.49430     9.19166     1.57791    -0.96409     2.17720
  in kB       2.71143     2.66721     2.88618     0.49546    -0.30272     0.68364
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.72 kB
  Total+kin.     4.661       4.554       4.954       0.698      -0.366       0.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87070554 eV

  energy  without entropy=     -460.60532085  energy(sigma->0) =     -460.73801319
 
 d Force = 0.2790349E-01[ 0.104E-01, 0.454E-01]  d Energy = 0.2793106E-01-0.276E-04
 d Force = 0.2620205E-01[-0.107E-01, 0.631E-01]  d Ewald  = 0.2620219E-01-0.139E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2243


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.870706  see above
  kinetic energy EKIN   =         9.455572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.78 K)
  nose potential ES     =        -9.949941
  nose kinetic   EPS    =         0.016999
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348074 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.6253
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6407.11 KBytes
  max/ min on nodes  :        803.09        798.40

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1310: real time    6.6072


--------------------------------------- Iteration   2696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5747: real time    1.5755
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7500: real time    1.7938

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2806848E-01  (-0.1031985E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0613179 magnetization 

  free energy =  -0.460898773975E+03  energy without entropy=  -0.460631957865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0823: real time    1.0827
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2742: real time    1.2951

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6342585E-05  (-0.6326768E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0613013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935

  free energy =  -0.460898780317E+03  energy without entropy=  -0.460631963995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    0.8930: real time    0.8936
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0213: real time    1.0396

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4491903E-07  (-0.1080184E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0613013 magnetization 

  free energy =  -0.460898780362E+03  energy without entropy=  -0.460631964207E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3329: real time    0.3335
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.41478  -626.62396  -627.55225     0.73312     0.41344     0.36975
  Hartree     4.15210     5.10746     4.17810    -0.49400     0.47330    -0.99982
  E(xc)    -439.49702  -439.49699  -439.51365    -0.03438    -0.00708     0.00563
  Local      24.13916    21.68854    23.98540     0.53517    -1.53299     2.65125
  n-local   377.13875   377.13875   377.13875     0.00000     0.00000     0.00000
  augment    17.15023    17.15023    17.15023     0.00000     0.00000     0.00000
  Kinetic   620.95430   621.25593   621.76092     0.93790    -0.30376     0.20317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71125     8.30848     9.23601     1.67782    -0.95709     2.22998
  in kB       2.73533     2.60886     2.90010     0.52683    -0.30053     0.70021
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.74 kB
  Total+kin.     4.710       4.524       4.988       0.724      -0.360       0.670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89878036 eV

  energy  without entropy=     -460.63196421  energy(sigma->0) =     -460.76537228
 
 d Force = 0.2806794E-01[ 0.104E-01, 0.458E-01]  d Energy = 0.2807483E-01-0.688E-05
 d Force = 0.2371288E-01[-0.136E-01, 0.610E-01]  d Ewald  = 0.2371365E-01-0.773E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2140


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.898780  see above
  kinetic energy EKIN   =         9.574042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.46 K)
  nose potential ES     =       -10.042422
  nose kinetic   EPS    =         0.018341
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348819 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.6001
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6405.74 KBytes
  max/ min on nodes  :        803.24        797.73

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0370: real time    6.4829


--------------------------------------- Iteration   2697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1286
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5802: real time    1.5806
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7554: real time    1.8050

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2780963E-01  (-0.1165746E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0612403 magnetization 

  free energy =  -0.460926589947E+03  energy without entropy=  -0.460658491642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1127
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0969: real time    1.0971
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2854: real time    1.3040

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6892265E-05  (-0.6856356E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0612190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.6075

  free energy =  -0.460926596839E+03  energy without entropy=  -0.460658499678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9963: real time    0.9966
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1240: real time    1.1445

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2770412E-07  (-0.1257939E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0612190 magnetization 

  free energy =  -0.460926596867E+03  energy without entropy=  -0.460658499587E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.31317  -626.71765  -627.58056     0.77739     0.43920     0.34477
  Hartree     4.11673     5.09925     4.23199    -0.53572     0.50680    -1.04982
  E(xc)    -439.49331  -439.49001  -439.51537    -0.03429    -0.00870     0.00444
  Local      24.24740    21.74194    23.82963     0.63310    -1.62058     2.74583
  n-local   377.12114   377.12114   377.12114     0.00000     0.00000     0.00000
  augment    17.14960    17.14960    17.14960     0.00000     0.00000     0.00000
  Kinetic   620.86074   621.13030   621.94595     0.93796    -0.26252     0.23348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77765     8.12309     9.27089     1.77843    -0.94580     2.27870
  in kB       2.75618     2.55065     2.91105     0.55843    -0.29698     0.71551
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.76 kB
  Total+kin.     4.757       4.493       5.021       0.750      -0.352       0.677


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92659687 eV

  energy  without entropy=     -460.65849959  energy(sigma->0) =     -460.79254823
 
 d Force = 0.2778988E-01[ 0.988E-02, 0.457E-01]  d Energy = 0.2781650E-01-0.266E-04
 d Force = 0.2039039E-01[-0.173E-01, 0.581E-01]  d Ewald  = 0.2039182E-01-0.142E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.926597  see above
  kinetic energy EKIN   =         9.695370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.23 K)
  nose potential ES     =       -10.136920
  nose kinetic   EPS    =         0.018549
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349598 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5495
    FEWALD:  cpu time    0.0237: real time    0.0244

 real space projection operators:
  total allocation   :       6405.55 KBytes
  max/ min on nodes  :        802.97        798.09

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1592: real time    6.5278


--------------------------------------- Iteration   2698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1191
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5681: real time    1.5692
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7436: real time    1.7835

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2706173E-01  (-0.1295929E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0611651 magnetization 

  free energy =  -0.460953658571E+03  energy without entropy=  -0.460684445091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0812: real time    1.0816
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2690: real time    1.2907

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6657824E-05  (-0.6638586E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0611485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7287
  0.7287

  free energy =  -0.460953665228E+03  energy without entropy=  -0.460684453675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1149
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0176: real time    1.0178
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1400: real time    1.1611

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.5723950E-07  (-0.1225350E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0611485 magnetization 

  free energy =  -0.460953665286E+03  energy without entropy=  -0.460684452982E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0678
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2270: real time    0.2282
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.20300  -626.81070  -627.61391     0.81603     0.46658     0.32189
  Hartree     4.08528     5.09199     4.28401    -0.57721     0.53950    -1.09731
  E(xc)    -439.48890  -439.48524  -439.51819    -0.03418    -0.01020     0.00331
  Local      24.34382    21.79089    23.68055     0.73516    -1.70405     2.83294
  n-local   377.10832   377.10832   377.10832     0.00000     0.00000     0.00000
  augment    17.14906    17.14906    17.14906     0.00000     0.00000     0.00000
  Kinetic   620.76252   621.01836   622.12834     0.93899    -0.22199     0.26195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84561     7.95119     9.30669     1.87881    -0.93017     2.32279
  in kB       2.77752     2.49667     2.92230     0.58994    -0.29207     0.72936
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.78 kB
  Total+kin.     4.807       4.466       5.053       0.775      -0.344       0.683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95366529 eV

  energy  without entropy=     -460.68445298  energy(sigma->0) =     -460.81905913
 
 d Force = 0.2703001E-01[ 0.889E-02, 0.452E-01]  d Energy = 0.2706842E-01-0.384E-04
 d Force = 0.1623549E-01[-0.218E-01, 0.543E-01]  d Ewald  = 0.1623767E-01-0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.953665  see above
  kinetic energy EKIN   =         9.816132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.98 K)
  nose potential ES     =       -10.230442
  nose kinetic   EPS    =         0.017591
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350384 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5621
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        802.89        797.50

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1471: real time    6.5242


--------------------------------------- Iteration   2699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1203
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5827: real time    1.5829
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7588: real time    1.7991

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2578640E-01  (-0.1397271E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0611183 magnetization 

  free energy =  -0.460979451625E+03  energy without entropy=  -0.460709300621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0828: real time    1.0830
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2707: real time    1.2918

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7692838E-05  (-0.7644281E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0611041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.460979459317E+03  energy without entropy=  -0.460709311054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1105
    SETDIJ:  cpu time    0.0266: real time    0.0273
     EDDAV:  cpu time    0.9513: real time    0.9516
       DOS:  cpu time    0.0022: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.0687: real time    1.0975

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4334652E-07  (-0.1483753E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0611041 magnetization 

  free energy =  -0.460979459361E+03  energy without entropy=  -0.460709310274E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3335: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.08501  -626.90219  -627.65172     0.84848     0.49514     0.30116
  Hartree     4.05690     5.08710     4.33353    -0.61841     0.57101    -1.14179
  E(xc)    -439.48381  -439.48232  -439.52189    -0.03404    -0.01159     0.00224
  Local      24.42860    21.83329    23.53924     0.84108    -1.78242     2.91171
  n-local   377.09312   377.09312   377.09312     0.00000     0.00000     0.00000
  augment    17.14869    17.14869    17.14869     0.00000     0.00000     0.00000
  Kinetic   620.66070   620.92197   622.30626     0.94092    -0.18237     0.28820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.90770     7.78816     9.33573     1.97804    -0.91023     2.36151
  in kB       2.79701     2.44548     2.93141     0.62110    -0.28581     0.74151
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.79 kB
  Total+kin.     4.855       4.441       5.083       0.798      -0.334       0.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97945936 eV

  energy  without entropy=     -460.70931027  energy(sigma->0) =     -460.84438482
 
 d Force = 0.2581895E-01[ 0.751E-02, 0.441E-01]  d Energy = 0.2579408E-01 0.249E-04
 d Force = 0.1129341E-01[-0.271E-01, 0.497E-01]  d Ewald  = 0.1129681E-01-0.340E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.979459  see above
  kinetic energy EKIN   =         9.932804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.61 K)
  nose potential ES     =       -10.320007
  nose kinetic   EPS    =         0.015581
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351081 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5779
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        802.62        797.11

    ORTHCH:  cpu time    0.1026: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0870: real time    6.4827


--------------------------------------- Iteration   2700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1215
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5845: real time    1.5848
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.8025

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2416980E-01  (-0.1423639E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610976 magnetization 

  free energy =  -0.461003629119E+03  energy without entropy=  -0.460732723833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.2236
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0725: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.3896

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9225529E-05  (-0.9208839E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.461003638344E+03  energy without entropy=  -0.460732737217E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9525: real time    0.9529
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0779: real time    1.0968

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7674544E-07  (-0.1586537E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610741 magnetization 

  free energy =  -0.461003638421E+03  energy without entropy=  -0.460732736464E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2958: real time    0.2964
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.96004  -626.99119  -627.69332     0.87425     0.52444     0.28252
  Hartree     4.03280     5.08329     4.38076    -0.65907     0.60109    -1.18295
  E(xc)    -439.47832  -439.48064  -439.52640    -0.03387    -0.01287     0.00124
  Local      24.49976    21.86999    23.40580     0.95021    -1.85475     2.98158
  n-local   377.07987   377.07987   377.07987     0.00000     0.00000     0.00000
  augment    17.14840    17.14840    17.14840     0.00000     0.00000     0.00000
  Kinetic   620.55708   620.84205   622.47741     0.94356    -0.14394     0.31183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96806     7.64027     9.36102     2.07508    -0.88603     2.39421
  in kB       2.81597     2.39904     2.93936     0.65158    -0.27821     0.75178
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.81 kB
  Total+kin.     4.902       4.418       5.111       0.820      -0.325       0.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00363842 eV

  energy  without entropy=     -460.73273646  energy(sigma->0) =     -460.86818744
 
 d Force = 0.2417270E-01[ 0.566E-02, 0.427E-01]  d Energy = 0.2417906E-01-0.636E-05
 d Force = 0.5622752E-02[-0.332E-01, 0.444E-01]  d Ewald  = 0.5626691E-02-0.394E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.003638  see above
  kinetic energy EKIN   =        10.041850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.99 K)
  nose potential ES     =       -10.402737
  nose kinetic   EPS    =         0.012764
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351761 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5803
    FEWALD:  cpu time    0.0235: real time    0.0244

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        802.54        796.64

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0955: real time    6.6034


--------------------------------------- Iteration   2701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1229
    SETDIJ:  cpu time    0.0273: real time    0.0277
     EDDAV:  cpu time    1.5977: real time    1.5982
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7744: real time    1.8179

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2207724E-01  (-0.1348706E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0610772 magnetization 

  free energy =  -0.461025715582E+03  energy without entropy=  -0.460754245616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0838: real time    1.0842
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0066: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.2753: real time    1.2974

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7020566E-05  (-0.6984783E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0610610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470

  free energy =  -0.461025722603E+03  energy without entropy=  -0.460754254910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8713: real time    0.8718
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0014: real time    1.0203

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4560115E-07  (-0.1259747E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0610610 magnetization 

  free energy =  -0.461025722648E+03  energy without entropy=  -0.460754255290E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.82914  -627.07672  -627.73802     0.89297     0.55394     0.26591
  Hartree     4.01202     5.08212     4.42526    -0.69900     0.62943    -1.22037
  E(xc)    -439.47279  -439.47951  -439.53175    -0.03363    -0.01403     0.00025
  Local      24.55793    21.89880    23.28102     1.06192    -1.92027     3.04183
  n-local   377.07605   377.07605   377.07605     0.00000     0.00000     0.00000
  augment    17.14825    17.14825    17.14825     0.00000     0.00000     0.00000
  Kinetic   620.45283   620.77984   622.64003     0.94670    -0.10675     0.33252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.03366     7.51733     9.38935     2.16896    -0.85769     2.42014
  in kB       2.83657     2.36044     2.94825     0.68105    -0.26931     0.75992
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.83 kB
  Total+kin.     4.949       4.401       5.137       0.840      -0.314       0.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02572265 eV

  energy  without entropy=     -460.75425529  energy(sigma->0) =     -460.88998897
 
 d Force = 0.2207989E-01[ 0.339E-02, 0.408E-01]  d Energy = 0.2208423E-01-0.434E-05
 d Force =-0.6675899E-03[-0.398E-01, 0.384E-01]  d Ewald  =-0.6628307E-03-0.476E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.025723  see above
  kinetic energy EKIN   =        10.139803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.04 K)
  nose potential ES     =       -10.475943
  nose kinetic   EPS    =         0.009493
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352369 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6268
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        802.62        796.68

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0385: real time    6.4816


--------------------------------------- Iteration   2702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5546: real time    1.5550
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7305: real time    1.7717

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1964790E-01  (-0.1366496E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0610763 magnetization 

  free energy =  -0.461045370508E+03  energy without entropy=  -0.460773520462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1166
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0839: real time    1.0843
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2746: real time    1.2925

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7334918E-05  (-0.7326821E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0610571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920

  free energy =  -0.461045377842E+03  energy without entropy=  -0.460773530395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0064: real time    1.0066
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1315: real time    1.1564

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6586606E-07  (-0.1346244E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0610571 magnetization 

  free energy =  -0.461045377908E+03  energy without entropy=  -0.460773530122E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.69350  -627.15785  -627.78510     0.90440     0.58311     0.25119
  Hartree     3.99571     5.08222     4.46718    -0.73812     0.65578    -1.25376
  E(xc)    -439.46780  -439.47845  -439.53805    -0.03327    -0.01502    -0.00076
  Local      24.60144    21.92075    23.16496     1.17570    -1.97821     3.09203
  n-local   377.07871   377.07871   377.07871     0.00000     0.00000     0.00000
  augment    17.14820    17.14820    17.14820     0.00000     0.00000     0.00000
  Kinetic   620.35015   620.73572   622.79204     0.94998    -0.07105     0.35001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.10142     7.41781     9.41645     2.25870    -0.82539     2.43871
  in kB       2.85784     2.32919     2.95676     0.70923    -0.25917     0.76575
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.85 kB
  Total+kin.     4.996       4.387       5.161       0.859      -0.304       0.700


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04537791 eV

  energy  without entropy=     -460.77353012  energy(sigma->0) =     -460.90945402
 
 d Force = 0.1963301E-01[ 0.817E-03, 0.384E-01]  d Energy = 0.1965526E-01-0.222E-04
 d Force =-0.7442687E-02[-0.468E-01, 0.319E-01]  d Ewald  =-0.7437046E-02-0.564E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0112

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.045378  see above
  kinetic energy EKIN   =        10.223495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.64 K)
  nose potential ES     =       -10.537207
  nose kinetic   EPS    =         0.006184
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352907 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6330
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        802.38        796.56

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1163: real time    6.5992


--------------------------------------- Iteration   2703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1293
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5879: real time    1.5885
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7635: real time    1.8132

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1679184E-01  (-0.1448964E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0610793 magnetization 

  free energy =  -0.461062169681E+03  energy without entropy=  -0.460790116847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0833: real time    1.0836
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2903

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8124287E-05  (-0.8085614E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0610668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.461062177805E+03  energy without entropy=  -0.460790127200E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9740: real time    0.9742
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0987: real time    1.1139

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5694119E-07  (-0.1524134E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0610668 magnetization 

  free energy =  -0.461062177862E+03  energy without entropy=  -0.460790127130E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.55447  -627.23368  -627.83376     0.90842     0.61135     0.23820
  Hartree     3.98276     5.08538     4.50629    -0.77625     0.67986    -1.28293
  E(xc)    -439.46399  -439.47733  -439.54536    -0.03274    -0.01585    -0.00180
  Local      24.63133    21.93380    23.05798     1.29087    -2.02789     3.13187
  n-local   377.07483   377.07483   377.07483     0.00000     0.00000     0.00000
  augment    17.14826    17.14826    17.14826     0.00000     0.00000     0.00000
  Kinetic   620.25030   620.71004   622.93221     0.95317    -0.03690     0.36394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.15753     7.32981     9.42896     2.34347    -0.78942     2.44928
  in kB       2.87546     2.30156     2.96069     0.73585    -0.24788     0.76907
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.86 kB
  Total+kin.     5.036       4.373       5.176       0.875      -0.293       0.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06217786 eV

  energy  without entropy=     -460.79012713  energy(sigma->0) =     -460.92615250
 
 d Force = 0.1677416E-01[-0.229E-02, 0.358E-01]  d Energy = 0.1679995E-01-0.258E-04
 d Force =-0.1454103E-01[-0.541E-01, 0.250E-01]  d Ewald  =-0.1453423E-01-0.680E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.062178  see above
  kinetic energy EKIN   =        10.290035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.71 K)
  nose potential ES     =       -10.584466
  nose kinetic   EPS    =         0.003266
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353343 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6498
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        802.27        796.09

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1078: real time    6.6166


--------------------------------------- Iteration   2704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1717
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5748: real time    1.5751
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7516: real time    1.8425

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1351979E-01  (-0.1312548E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0611091 magnetization 

  free energy =  -0.461075697592E+03  energy without entropy=  -0.460803608084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0827: real time    1.0833
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2733: real time    1.2924

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8611435E-05  (-0.8591674E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0611020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7034
  0.7034

  free energy =  -0.461075706203E+03  energy without entropy=  -0.460803618644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    0.9158: real time    0.9167
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0319: real time    1.0612

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8343795E-07  (-0.1530535E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0611020 magnetization 

  free energy =  -0.461075706287E+03  energy without entropy=  -0.460803618544E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.41351  -627.30339  -627.88325     0.90506     0.63806     0.22673
  Hartree     3.97406     5.09000     4.54235    -0.81302     0.70156    -1.30761
  E(xc)    -439.46203  -439.47646  -439.55353    -0.03205    -0.01650    -0.00281
  Local      24.64652    21.93971    22.96030     1.40653    -2.06875     3.16106
  n-local   377.07097   377.07097   377.07097     0.00000     0.00000     0.00000
  augment    17.14853    17.14853    17.14853     0.00000     0.00000     0.00000
  Kinetic   620.15577   620.70226   623.05921     0.95581    -0.00455     0.37411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20882     7.26014     9.43309     2.42233    -0.75018     2.45148
  in kB       2.89156     2.27968     2.96199     0.76061    -0.23556     0.76976
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.87 kB
  Total+kin.     5.071       4.360       5.185       0.889      -0.282       0.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07570629 eV

  energy  without entropy=     -460.80361854  energy(sigma->0) =     -460.93966242
 
 d Force = 0.1352398E-01[-0.565E-02, 0.327E-01]  d Energy = 0.1352842E-01-0.445E-05
 d Force =-0.2177274E-01[-0.614E-01, 0.179E-01]  d Ewald  =-0.2176508E-01-0.766E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.075706  see above
  kinetic energy EKIN   =        10.337019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.17 K)
  nose potential ES     =       -10.616079
  nose kinetic   EPS    =         0.001132
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353635 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5667
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        802.93        796.37

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0355: real time    6.5011


--------------------------------------- Iteration   2705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1419
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.6060: real time    1.6066
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7853: real time    1.8457

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1002837E-01  (-0.1278836E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0611747 magnetization 

  free energy =  -0.461085734577E+03  energy without entropy=  -0.460813760853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0837: real time    1.0839
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2924

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1217735E-04  (-0.1214937E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0611653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.461085746754E+03  energy without entropy=  -0.460813775115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9748: real time    0.9750
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0991: real time    1.1192

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1177041E-06  (-0.2106429E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0611653 magnetization 

  free energy =  -0.461085746872E+03  energy without entropy=  -0.460813775146E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3334: real time    0.3338
    STRESS:  cpu time    0.1230: real time    0.1230
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.27221  -627.36624  -627.93277     0.89446     0.66263     0.21656
  Hartree     3.96848     5.09770     4.57565    -0.84837     0.72066    -1.32746
  E(xc)    -439.46243  -439.47643  -439.56223    -0.03120    -0.01700    -0.00373
  Local      24.64849    21.93700    22.87147     1.52205    -2.10037     3.17926
  n-local   377.08068   377.08068   377.08068     0.00000     0.00000     0.00000
  augment    17.14904    17.14904    17.14904     0.00000     0.00000     0.00000
  Kinetic   620.06768   620.71174   623.17254     0.95760     0.02594     0.38031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26824     7.22198     9.44289     2.49454    -0.70814     2.44494
  in kB       2.91022     2.26770     2.96506     0.78328    -0.22236     0.76771
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.88 kB
  Total+kin.     5.105       4.352       5.191       0.900      -0.271       0.699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08574687 eV

  energy  without entropy=     -460.81377515  energy(sigma->0) =     -460.94976101
 
 d Force = 0.1002710E-01[-0.928E-02, 0.293E-01]  d Energy = 0.1004059E-01-0.135E-04
 d Force =-0.2892429E-01[-0.686E-01, 0.108E-01]  d Ewald  =-0.2891607E-01-0.822E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2180


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085747  see above
  kinetic energy EKIN   =        10.362751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.97 K)
  nose potential ES     =       -10.630887
  nose kinetic   EPS    =         0.000078
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353805 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5657
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        802.23        796.60

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1363: real time    6.5754


--------------------------------------- Iteration   2706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1422
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.6033: real time    1.6035
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7808: real time    1.8411

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.6420440E-02  (-0.1273275E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0612608 magnetization 

  free energy =  -0.461092167194E+03  energy without entropy=  -0.460820445227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0825: real time    1.0828
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2693: real time    1.2914

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1208520E-04  (-0.1206841E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0612527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823

  free energy =  -0.461092179279E+03  energy without entropy=  -0.460820460543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9975: real time    0.9977
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1216: real time    1.1411

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1231115E-06  (-0.2037881E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0612527 magnetization 

  free energy =  -0.461092179403E+03  energy without entropy=  -0.460820459847E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0677
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.13227  -627.42167  -627.98155     0.87691     0.68446     0.20746
  Hartree     3.96693     5.10645     4.60555    -0.88204     0.73683    -1.34246
  E(xc)    -439.46548  -439.47789  -439.57093    -0.03023    -0.01736    -0.00451
  Local      24.63651    21.92821    22.79198     1.63656    -2.12210     3.18655
  n-local   377.09642   377.09642   377.09642     0.00000     0.00000     0.00000
  augment    17.14976    17.14976    17.14976     0.00000     0.00000     0.00000
  Kinetic   619.98827   620.73671   623.27122     0.95802     0.05430     0.38243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32866     7.20650     9.45096     2.55923    -0.66389     2.42948
  in kB       2.92920     2.26284     2.96760     0.80360    -0.20846     0.76286
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.89 kB
  Total+kin.     5.135       4.346       5.193       0.909      -0.261       0.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09217940 eV

  energy  without entropy=     -460.82045985  energy(sigma->0) =     -460.95631962
 
 d Force = 0.6414402E-02[-0.129E-01, 0.257E-01]  d Energy = 0.6432530E-02-0.181E-04
 d Force =-0.3576132E-01[-0.754E-01, 0.389E-02]  d Ewald  =-0.3575187E-01-0.945E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2272


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.092179  see above
  kinetic energy EKIN   =        10.366320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.08 K)
  nose potential ES     =       -10.628254
  nose kinetic   EPS    =         0.000273
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353842 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3742: real time    0.5874
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        802.11        796.37

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1574: real time    6.6070


--------------------------------------- Iteration   2707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1309
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5788: real time    1.5793
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7552: real time    1.8055

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2841677E-02  (-0.1199589E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613613 magnetization 

  free energy =  -0.461095020957E+03  energy without entropy=  -0.460823668740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1395: real time    0.1590
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0684: real time    1.0686
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.3006: real time    1.3222

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1078894E-04  (-0.1075177E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6050
  0.6050

  free energy =  -0.461095031746E+03  energy without entropy=  -0.460823681794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0072: real time    1.0076
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1325: real time    1.1488

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7754352E-07  (-0.1867511E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613592 magnetization 

  free energy =  -0.461095031823E+03  energy without entropy=  -0.460823681376E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0678
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3333: real time    0.3335
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.99542  -627.46921  -628.02881     0.85283     0.70296     0.19922
  Hartree     3.96762     5.11823     4.63277    -0.91384     0.75007    -1.35246
  E(xc)    -439.47097  -439.48140  -439.57908    -0.02916    -0.01763    -0.00509
  Local      24.61325    21.91166    22.72080     1.74925    -2.13396     3.18304
  n-local   377.11066   377.11066   377.11066     0.00000     0.00000     0.00000
  augment    17.15064    17.15064    17.15064     0.00000     0.00000     0.00000
  Kinetic   619.91785   620.77621   623.35535     0.95674     0.08043     0.38023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.38214     7.20530     9.45084     2.61582    -0.61813     2.40493
  in kB       2.94599     2.26246     2.96756     0.82136    -0.19409     0.75515
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     5.159       4.340       5.187       0.916      -0.251       0.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09503182 eV

  energy  without entropy=     -460.82368138  energy(sigma->0) =     -460.95935660
 
 d Force = 0.2822814E-02[-0.165E-01, 0.222E-01]  d Energy = 0.2852421E-02-0.296E-04
 d Force =-0.4205814E-01[-0.816E-01,-0.254E-02]  d Ewald  =-0.4204806E-01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.095032  see above
  kinetic energy EKIN   =        10.347645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.50 K)
  nose potential ES     =       -10.608094
  nose kinetic   EPS    =         0.001729
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353752 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5584
    FEWALD:  cpu time    0.0236: real time    0.0243

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        801.48        796.88

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1703: real time    6.5761


--------------------------------------- Iteration   2708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1390
    SETDIJ:  cpu time    0.0271: real time    0.0273
     EDDAV:  cpu time    1.5957: real time    1.5960
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7780: real time    1.8313

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.6636528E-03  (-0.1178569E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614800 magnetization 

  free energy =  -0.461094368093E+03  energy without entropy=  -0.460823487043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0586: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2636

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1216241E-04  (-0.1215679E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7113
  0.7113

  free energy =  -0.461094380255E+03  energy without entropy=  -0.460823500099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0297: real time    1.0299
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1564: real time    1.1725

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1304898E-06  (-0.1998575E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614868 magnetization 

  free energy =  -0.461094380386E+03  energy without entropy=  -0.460823500234E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.86342  -627.50861  -628.07383     0.82271     0.71759     0.19158
  Hartree     3.97174     5.13066     4.65629    -0.94345     0.76034    -1.35734
  E(xc)    -439.47843  -439.48727  -439.58623    -0.02804    -0.01780    -0.00546
  Local      24.57806    21.89037    22.65881     1.85911    -2.13575     3.16882
  n-local   377.12900   377.12900   377.12900     0.00000     0.00000     0.00000
  augment    17.15169    17.15169    17.15169     0.00000     0.00000     0.00000
  Kinetic   619.85812   620.82857   623.42408     0.95334     0.10404     0.37371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.43527     7.22292     9.44832     2.66367    -0.57158     2.37130
  in kB       2.96267     2.26799     2.96677     0.83639    -0.17948     0.74459
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.90 kB
  Total+kin.     5.178       4.334       5.177       0.920      -0.241       0.683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09438039 eV

  energy  without entropy=     -460.82350023  energy(sigma->0) =     -460.95894031
 
 d Force =-0.6623170E-03[-0.199E-01, 0.186E-01]  d Energy =-0.6514375E-03-0.109E-04
 d Force =-0.4759240E-01[-0.869E-01,-0.830E-02]  d Ewald  =-0.4758197E-01-0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.094380  see above
  kinetic energy EKIN   =        10.307435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.25 K)
  nose potential ES     =       -10.570867
  nose kinetic   EPS    =         0.004304
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353509 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5547
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        802.07        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1677: real time    6.5411


--------------------------------------- Iteration   2709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6070: real time    1.6072
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7830: real time    1.8219

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3927963E-02  (-0.1106913E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0616227 magnetization 

  free energy =  -0.461090452292E+03  energy without entropy=  -0.460820126233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1140
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0586: real time    1.0590
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1387438E-04  (-0.1383246E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0616317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  0.6543

  free energy =  -0.461090466166E+03  energy without entropy=  -0.460820140810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1132
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0291: real time    1.0296
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1537: real time    1.1712

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9862288E-07  (-0.2428790E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0616317 magnetization 

  free energy =  -0.461090466265E+03  energy without entropy=  -0.460820140372E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.73805  -627.53975  -628.11591     0.78716     0.72786     0.18435
  Hartree     3.97737     5.14593     4.67731    -0.97084     0.76747    -1.35718
  E(xc)    -439.48709  -439.49560  -439.59222    -0.02689    -0.01786    -0.00567
  Local      24.53407    21.86259    22.60452     1.96548    -2.12744     3.14436
  n-local   377.15806   377.15806   377.15806     0.00000     0.00000     0.00000
  augment    17.15285    17.15285    17.15285     0.00000     0.00000     0.00000
  Kinetic   619.80889   620.89250   623.47800     0.94766     0.12507     0.36266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.49461     7.26509     9.45113     2.70257    -0.52490     2.32852
  in kB       2.98130     2.28123     2.96765     0.84861    -0.16482     0.73115
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.90 kB
  Total+kin.     5.195       4.332       5.164       0.921      -0.232       0.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09046626 eV

  energy  without entropy=     -460.82014037  energy(sigma->0) =     -460.95530332
 
 d Force =-0.3931327E-02[-0.232E-01, 0.153E-01]  d Energy =-0.3914121E-02-0.172E-04
 d Force =-0.5216186E-01[-0.912E-01,-0.132E-01]  d Ewald  =-0.5215099E-01-0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.090466  see above
  kinetic energy EKIN   =        10.247169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.37 K)
  nose potential ES     =       -10.517564
  nose kinetic   EPS    =         0.007712
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353148 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5832
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        802.58        797.11

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1641: real time    6.5624


--------------------------------------- Iteration   2710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1148
    SETDIJ:  cpu time    0.0283: real time    0.0286
     EDDAV:  cpu time    1.5732: real time    1.5735
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7506: real time    1.7850

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6845431E-02  (-0.9359503E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0617800 magnetization 

  free energy =  -0.461083620736E+03  energy without entropy=  -0.460813917885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.2550: real time    1.2673

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8712574E-05  (-0.8705203E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0617882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767

  free energy =  -0.461083629448E+03  energy without entropy=  -0.460813925652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1182
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9968: real time    0.9970
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1111: real time    1.1448

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.8128700E-07  (-0.1635767E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0617882 magnetization 

  free energy =  -0.461083629529E+03  energy without entropy=  -0.460813926428E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.62100  -627.56271  -628.15442     0.74685     0.73333     0.17734
  Hartree     3.98568     5.16138     4.69437    -0.99561     0.77159    -1.35211
  E(xc)    -439.49627  -439.50615  -439.59711    -0.02571    -0.01778    -0.00577
  Local      24.48092    21.83182    22.55925     2.06723    -2.10924     3.11023
  n-local   377.18480   377.18480   377.18480     0.00000     0.00000     0.00000
  augment    17.15408    17.15408    17.15408     0.00000     0.00000     0.00000
  Kinetic   619.77101   620.96587   623.51676     0.93947     0.14338     0.34699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54774     7.31761     9.44624     2.73223    -0.47872     2.27668
  in kB       2.99798     2.29772     2.96612     0.85792    -0.15032     0.71488
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.89 kB
  Total+kin.     5.205       4.328       5.145       0.919      -0.225       0.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08362953 eV

  energy  without entropy=     -460.81392643  energy(sigma->0) =     -460.94877798
 
 d Force =-0.6861348E-02[-0.259E-01, 0.122E-01]  d Energy =-0.6836735E-02-0.246E-04
 d Force =-0.5559085E-01[-0.942E-01,-0.170E-01]  d Ewald  =-0.5557950E-01-0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2178


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.083630  see above
  kinetic energy EKIN   =        10.169049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.95 K)
  nose potential ES     =       -10.449671
  nose kinetic   EPS    =         0.011569
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352683 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5916
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        802.97        796.45

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1022: real time    6.5151


--------------------------------------- Iteration   2711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5954: real time    1.5959
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7724: real time    1.8129

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.9332586E-02  (-0.9298868E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619371 magnetization 

  free energy =  -0.461074296862E+03  energy without entropy=  -0.460805271699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0707: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7933117E-05  (-0.7902191E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.461074304795E+03  energy without entropy=  -0.460805280948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1105
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9214: real time    0.9215
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0330: real time    1.0606

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3639798E-07  (-0.1524764E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619473 magnetization 

  free energy =  -0.461074304831E+03  energy without entropy=  -0.460805279810E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.51391  -627.57771  -628.18880     0.70247     0.73365     0.17038
  Hartree     3.99457     5.17894     4.70907    -1.01774     0.77268    -1.34208
  E(xc)    -439.50539  -439.51842  -439.60126    -0.02449    -0.01752    -0.00580
  Local      24.42233    21.79665    22.52105     2.16362    -2.08160     3.06689
  n-local   377.21479   377.21479   377.21479     0.00000     0.00000     0.00000
  augment    17.15536    17.15536    17.15536     0.00000     0.00000     0.00000
  Kinetic   619.74379   621.04674   623.54155     0.92881     0.15910     0.32661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60004     7.38485     9.44027     2.75267    -0.43370     2.21601
  in kB       3.01441     2.31884     2.96424     0.86434    -0.13618     0.69583
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.89 kB
  Total+kin.     5.211       4.325       5.123       0.916      -0.218       0.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07430483 eV

  energy  without entropy=     -460.80527981  energy(sigma->0) =     -460.93979232
 
 d Force =-0.9356724E-02[-0.283E-01, 0.958E-02]  d Energy =-0.9324698E-02-0.320E-04
 d Force =-0.5771994E-01[-0.959E-01,-0.195E-01]  d Ewald  =-0.5770853E-01-0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2145


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.074305  see above
  kinetic energy EKIN   =        10.075857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.05 K)
  nose potential ES     =       -10.369117
  nose kinetic   EPS    =         0.015435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352130 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.6048
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        803.59        796.48

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0618: real time    6.4953


--------------------------------------- Iteration   2712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5409: real time    1.5412
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7172: real time    1.7564

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1137343E-01  (-0.9777502E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0620974 magnetization 

  free energy =  -0.461062931361E+03  energy without entropy=  -0.460794629648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9078385E-05  (-0.9089590E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0621101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7406
  0.7406

  free energy =  -0.461062940439E+03  energy without entropy=  -0.460794638605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9138: real time    0.9145
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0422: real time    1.0552

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.7273547E-07  (-0.1491483E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0621101 magnetization 

  free energy =  -0.461062940512E+03  energy without entropy=  -0.460794638962E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3334: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.41832  -627.58514  -628.21855     0.65479     0.72853     0.16338
  Hartree     4.00521     5.19593     4.71967    -1.03698     0.77076    -1.32731
  E(xc)    -439.51425  -439.53161  -439.60505    -0.02325    -0.01708    -0.00578
  Local      24.35835    21.76043    22.49164     2.25371    -2.04480     3.01508
  n-local   377.24192   377.24192   377.24192     0.00000     0.00000     0.00000
  augment    17.15666    17.15666    17.15666     0.00000     0.00000     0.00000
  Kinetic   619.72775   621.13333   623.55205     0.91565     0.17219     0.30170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64583     7.46003     9.42683     2.76392    -0.39040     2.14706
  in kB       3.02879     2.34245     2.96002     0.86787    -0.12259     0.67418
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.88 kB
  Total+kin.     5.212       4.322       5.096       0.910      -0.212       0.634


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06294051 eV

  energy  without entropy=     -460.79463896  energy(sigma->0) =     -460.92878974
 
 d Force =-0.1136745E-01[-0.301E-01, 0.739E-02]  d Energy =-0.1136432E-01-0.313E-05
 d Force =-0.5842397E-01[-0.961E-01,-0.207E-01]  d Ewald  =-0.5841248E-01-0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.062941  see above
  kinetic energy EKIN   =         9.970796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.79 K)
  nose potential ES     =       -10.278198
  nose kinetic   EPS    =         0.018870
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351473 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.6256
    FEWALD:  cpu time    0.0232: real time    0.0240

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        803.48        795.43

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9955: real time    6.4409


--------------------------------------- Iteration   2713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1279
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5461: real time    1.5469
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7224: real time    1.7719

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1287511E-01  (-0.1031409E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0622614 magnetization 

  free energy =  -0.461050065327E+03  energy without entropy=  -0.460782525675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6611091E-05  (-0.6579716E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0622734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.6803

  free energy =  -0.461050071938E+03  energy without entropy=  -0.460782532867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1174
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9299: real time    0.9301
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0587: real time    1.0760

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3666173E-08  (-0.1238174E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0622734 magnetization 

  free energy =  -0.461050071942E+03  energy without entropy=  -0.460782531445E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.33561  -627.58551  -628.24326     0.60452     0.71778     0.15624
  Hartree     4.01525     5.21456     4.72841    -1.05314     0.76591    -1.30801
  E(xc)    -439.52284  -439.54480  -439.60899    -0.02198    -0.01647    -0.00567
  Local      24.29311    21.72154    22.46839     2.33656    -1.99949     2.95553
  n-local   377.26931   377.26931   377.26931     0.00000     0.00000     0.00000
  augment    17.15795    17.15795    17.15795     0.00000     0.00000     0.00000
  Kinetic   619.72147   621.22400   623.54964     0.90023     0.18289     0.27218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.68714     7.54556     9.40996     2.76619    -0.34939     2.07026
  in kB       3.04176     2.36930     2.95472     0.86858    -0.10971     0.65006
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.87 kB
  Total+kin.     5.209       4.320       5.067       0.901      -0.207       0.616


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05007194 eV

  energy  without entropy=     -460.78253144  energy(sigma->0) =     -460.91630169
 
 d Force =-0.1290711E-01[-0.316E-01, 0.574E-02]  d Energy =-0.1286857E-01-0.385E-04
 d Force =-0.5764094E-01[-0.948E-01,-0.204E-01]  d Ewald  =-0.5762929E-01-0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.050072  see above
  kinetic energy EKIN   =         9.857293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.26 K)
  nose potential ES     =       -10.179508
  nose kinetic   EPS    =         0.021489
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350798 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5838
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.20        794.96

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0391: real time    6.4423


--------------------------------------- Iteration   2714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5426: real time    1.5444
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7190: real time    1.7557

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1386361E-01  (-0.9481575E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0624230 magnetization 

  free energy =  -0.461036208328E+03  energy without entropy=  -0.460769464485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1147
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5663186E-05  (-0.5648360E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0624410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7532
  0.7532

  free energy =  -0.461036213991E+03  energy without entropy=  -0.460769469512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8754: real time    0.8756
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9992: real time    1.0183

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2527304E-07  (-0.1064778E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0624410 magnetization 

  free energy =  -0.461036214017E+03  energy without entropy=  -0.460769469605E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26704  -627.57946  -628.26257     0.55239     0.70126     0.14894
  Hartree     4.02608     5.23195     4.73311    -1.06603     0.75828    -1.28442
  E(xc)    -439.53130  -439.55709  -439.61332    -0.02066    -0.01570    -0.00540
  Local      24.22657    21.68360    22.45349     2.41133    -1.94634     2.88892
  n-local   377.29392   377.29392   377.29392     0.00000     0.00000     0.00000
  augment    17.15928    17.15928    17.15928     0.00000     0.00000     0.00000
  Kinetic   619.72495   621.31725   623.53423     0.88273     0.19127     0.23835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.72096     7.63794     9.38665     2.75977    -0.31124     1.98639
  in kB       3.05238     2.39831     2.94740     0.86657    -0.09773     0.62373
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.85 kB
  Total+kin.     5.201       4.318       5.035       0.891      -0.204       0.597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03621402 eV

  energy  without entropy=     -460.76946960  energy(sigma->0) =     -460.90284181
 
 d Force =-0.1388515E-01[-0.323E-01, 0.449E-02]  d Energy =-0.1385793E-01-0.272E-04
 d Force =-0.5532253E-01[-0.920E-01,-0.187E-01]  d Ewald  =-0.5531098E-01-0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.036214  see above
  kinetic energy EKIN   =         9.738977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.58 K)
  nose potential ES     =       -10.075846
  nose kinetic   EPS    =         0.023003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350079 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5738
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        803.20        796.09

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9617: real time    6.3464


--------------------------------------- Iteration   2715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5861: real time    1.5865
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7622: real time    1.8026

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1419369E-01  (-0.1036231E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625867 magnetization 

  free energy =  -0.461022020305E+03  energy without entropy=  -0.460756103495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0606: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1333668E-04  (-0.1331375E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0626031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.461022033642E+03  energy without entropy=  -0.460756117449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1125
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9944: real time    0.9952
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1123: real time    1.1388

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1006797E-06  (-0.2187551E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0626031 magnetization 

  free energy =  -0.461022033742E+03  energy without entropy=  -0.460756116191E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.21368  -627.56769  -628.27623     0.49913     0.67894     0.14147
  Hartree     4.03537     5.24993     4.73597    -1.07556     0.74799    -1.25680
  E(xc)    -439.53968  -439.56775  -439.61814    -0.01923    -0.01479    -0.00491
  Local      24.16279    21.64532    22.44443     2.47725    -1.88608     2.81614
  n-local   377.32426   377.32426   377.32426     0.00000     0.00000     0.00000
  augment    17.16058    17.16058    17.16058     0.00000     0.00000     0.00000
  Kinetic   619.73645   621.41145   623.50717     0.86349     0.19761     0.20024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75459     7.74461     9.36654     2.74509    -0.27633     1.89614
  in kB       3.06294     2.43180     2.94109     0.86196    -0.08677     0.59539
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.84 kB
  Total+kin.     5.192       4.321       5.004       0.879      -0.202       0.576


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02203374 eV

  energy  without entropy=     -460.75611619  energy(sigma->0) =     -460.88907497
 
 d Force =-0.1418935E-01[-0.323E-01, 0.397E-02]  d Energy =-0.1418027E-01-0.908E-05
 d Force =-0.5148788E-01[-0.876E-01,-0.154E-01]  d Ewald  =-0.5147627E-01-0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.022034  see above
  kinetic energy EKIN   =         9.619577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.88 K)
  nose potential ES     =        -9.970131
  nose kinetic   EPS    =         0.023255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349332 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.5807
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        803.32        795.47

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1198: real time    6.5163


--------------------------------------- Iteration   2716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0293
     EDDAV:  cpu time    1.5861: real time    1.5887
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7621: real time    1.8116

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1387626E-01  (-0.9885424E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627344 magnetization 

  free energy =  -0.461008157382E+03  energy without entropy=  -0.460743097184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0279
     EDDAV:  cpu time    1.0604: real time    1.0614
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2480: real time    1.2789

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1304869E-04  (-0.1305663E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7093
  0.7093

  free energy =  -0.461008170431E+03  energy without entropy=  -0.460743109504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9731: real time    0.9736
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0985: real time    1.1148

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1199182E-06  (-0.2075136E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627554 magnetization 

  free energy =  -0.461008170551E+03  energy without entropy=  -0.460743109625E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2954
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -625.17643  -627.55094  -628.28407     0.44537     0.65086     0.13386
  Hartree     4.04477     5.26614     4.73463    -1.08157     0.73525    -1.22542
  E(xc)    -439.54782  -439.57629  -439.62325    -0.01765    -0.01379    -0.00418
  Local      24.10129    21.60993    22.44352     2.53354    -1.81947     2.73801
  n-local   377.34571   377.34571   377.34571     0.00000     0.00000     0.00000
  augment    17.16181    17.16181    17.16181     0.00000     0.00000     0.00000
  Kinetic   619.75584   621.50496   623.46830     0.84291     0.20206     0.15815
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77366     7.84982     9.33516     2.72260    -0.24508     1.80041
  in kB       3.06892     2.46484     2.93124     0.85489    -0.07696     0.56533
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.82 kB
  Total+kin.     5.178       4.323       4.971       0.866      -0.200       0.553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00817055 eV

  energy  without entropy=     -460.74310962  energy(sigma->0) =     -460.87564009
 
 d Force =-0.1386880E-01[-0.318E-01, 0.408E-02]  d Energy =-0.1386319E-01-0.561E-05
 d Force =-0.4616887E-01[-0.818E-01,-0.106E-01]  d Ewald  =-0.4615756E-01-0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2137


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.008171  see above
  kinetic energy EKIN   =         9.502655
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.24 K)
  nose potential ES     =        -9.865309
  nose kinetic   EPS    =         0.022231
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348593 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3754: real time    0.6005
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        803.67        794.61

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0899: real time    6.5399


--------------------------------------- Iteration   2717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1284
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5703: real time    1.5724
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7456: real time    1.7980

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1289154E-01  (-0.9135315E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0628809 magnetization 

  free energy =  -0.460995278890E+03  energy without entropy=  -0.460731103164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1223
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0601: real time    1.0609
       DOS:  cpu time    0.0025: real time    0.0041
    CHARGE:  cpu time    0.0604: real time    0.0610
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2800

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8968013E-05  (-0.8978100E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0628907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  0.7046

  free energy =  -0.460995287858E+03  energy without entropy=  -0.460731112157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    0.9278: real time    0.9282
       DOS:  cpu time    0.0023: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0451: real time    1.0752

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7121662E-07  (-0.1556661E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0628907 magnetization 

  free energy =  -0.460995287929E+03  energy without entropy=  -0.460731111441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0602
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2963
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.15603  -627.52998  -628.28600     0.39172     0.61713     0.12613
  Hartree     4.05155     5.28195     4.73224    -1.08401     0.72023    -1.19053
  E(xc)    -439.55540  -439.58260  -439.62839    -0.01592    -0.01275    -0.00324
  Local      24.04643    21.57671    22.44718     2.57953    -1.74735     2.65532
  n-local   377.36631   377.36631   377.36631     0.00000     0.00000     0.00000
  augment    17.16290    17.16290    17.16290     0.00000     0.00000     0.00000
  Kinetic   619.78127   621.59616   623.41937     0.82138     0.20487     0.11228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78553     7.95996     9.30212     2.69270    -0.21786     1.69996
  in kB       3.07265     2.49942     2.92086     0.84551    -0.06841     0.53379
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.81 kB
  Total+kin.     5.161       4.327       4.939       0.850      -0.201       0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99528793 eV

  energy  without entropy=     -460.73111144  energy(sigma->0) =     -460.86319969
 
 d Force =-0.1289290E-01[-0.306E-01, 0.479E-02]  d Energy =-0.1288262E-01-0.103E-04
 d Force =-0.3944578E-01[-0.746E-01,-0.432E-02]  d Ewald  =-0.3943458E-01-0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2267


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.995288  see above
  kinetic energy EKIN   =         9.391601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.79 K)
  nose potential ES     =        -9.764265
  nose kinetic   EPS    =         0.020060
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347893 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5781
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.59        794.92

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0110: real time    6.4802


--------------------------------------- Iteration   2718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1241
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    1.5725: real time    1.5733
       DOS:  cpu time    0.0024: real time    0.0094
    CHARGE:  cpu time    0.0592: real time    0.0652
    MIXING:  cpu time    0.0041: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time    1.7480: real time    1.8261

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1135938E-01  (-0.9030641E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0629917 magnetization 

  free energy =  -0.460983928479E+03  energy without entropy=  -0.460720663176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.2544
    SETDIJ:  cpu time    0.0260: real time    0.0332
     EDDAV:  cpu time    1.0693: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0042
    CHARGE:  cpu time    0.0591: real time    0.0612
    MIXING:  cpu time    0.0045: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.2421: real time    1.4213

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1007929E-04  (-0.1006910E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  0.7025

  free energy =  -0.460983938558E+03  energy without entropy=  -0.460720675359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0278
     EDDAV:  cpu time    0.9632: real time    0.9636
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0761: real time    1.1010

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8846700E-07  (-0.1727000E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630073 magnetization 

  free energy =  -0.460983938647E+03  energy without entropy=  -0.460720673876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3346
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2950: real time    0.2957
    FORHAR:  cpu time    0.2276: real time    0.2292
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.15300  -627.50557  -628.28201     0.33872     0.57794     0.11835
  Hartree     4.05757     5.29536     4.72580    -1.08274     0.70316    -1.15238
  E(xc)    -439.56201  -439.58684  -439.63318    -0.01410    -0.01174    -0.00211
  Local      23.99726    21.54844    22.45842     2.61452    -1.67063     2.56874
  n-local   377.38620   377.38620   377.38620     0.00000     0.00000     0.00000
  augment    17.16383    17.16383    17.16383     0.00000     0.00000     0.00000
  Kinetic   619.81273   621.68359   623.36015     0.79941     0.20627     0.06312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.79109     8.07352     9.26772     2.65581    -0.19500     1.59572
  in kB       3.07440     2.53508     2.91006     0.83392    -0.06123     0.50105
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.80 kB
  Total+kin.     5.144       4.335       4.908       0.834      -0.202       0.503


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98393865 eV

  energy  without entropy=     -460.72067388  energy(sigma->0) =     -460.85230626
 
 d Force =-0.1134282E-01[-0.289E-01, 0.620E-02]  d Energy =-0.1134928E-01 0.646E-05
 d Force =-0.3143704E-01[-0.661E-01, 0.323E-02]  d Ewald  =-0.3142602E-01-0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2199


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.983939  see above
  kinetic energy EKIN   =         9.289459
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.62 K)
  nose potential ES     =        -9.669741
  nose kinetic   EPS    =         0.016993
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347228 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5749
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        803.12        794.14

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0525: real time    6.6852


--------------------------------------- Iteration   2719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1316
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.5966: real time    1.6001
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0594: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.7715: real time    1.8337

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.9266042E-02  (-0.9882023E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0630871 magnetization 

  free energy =  -0.460974672517E+03  energy without entropy=  -0.460712345987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0276
     EDDAV:  cpu time    1.0498: real time    1.0509
       DOS:  cpu time    0.0026: real time    0.0045
    CHARGE:  cpu time    0.0596: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2290: real time    1.2585

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1294398E-04  (-0.1293593E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695

  free energy =  -0.460974685461E+03  energy without entropy=  -0.460712357893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0282
     EDDAV:  cpu time    0.9738: real time    0.9747
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0914: real time    1.1242

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1120252E-06  (-0.2023901E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631040 magnetization 

  free energy =  -0.460974685573E+03  energy without entropy=  -0.460712358483E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.16768  -627.47846  -628.27219     0.28684     0.53351     0.11059
  Hartree     4.06037     5.30752     4.71837    -1.07768     0.68404    -1.11143
  E(xc)    -439.56733  -439.58941  -439.63732    -0.01234    -0.01080    -0.00079
  Local      23.95756    21.52453    22.47380     2.63794    -1.58991     2.47926
  n-local   377.39883   377.39883   377.39883     0.00000     0.00000     0.00000
  augment    17.16459    17.16459    17.16459     0.00000     0.00000     0.00000
  Kinetic   619.84858   621.76598   623.29216     0.77742     0.20646     0.01090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78343     8.18209     9.22675     2.61218    -0.17670     1.48852
  in kB       3.07199     2.56917     2.89719     0.82022    -0.05548     0.46739
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.78 kB
  Total+kin.     5.123       4.343       4.879       0.816      -0.205       0.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97468557 eV

  energy  without entropy=     -460.71235848  energy(sigma->0) =     -460.84352203
 
 d Force =-0.9276259E-02[-0.266E-01, 0.806E-02]  d Energy =-0.9253074E-02-0.232E-04
 d Force =-0.2227785E-01[-0.566E-01, 0.120E-01]  d Ewald  =-0.2226727E-01-0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.974686  see above
  kinetic energy EKIN   =         9.198907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.81 K)
  nose potential ES     =        -9.584257
  nose kinetic   EPS    =         0.013372
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346663 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5767
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.32        795.20

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0750: real time    6.5504


--------------------------------------- Iteration   2720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1412
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    1.5842: real time    1.5847
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7600: real time    1.8245

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6665650E-02  (-0.1084639E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631569 magnetization 

  free energy =  -0.460968019811E+03  energy without entropy=  -0.460706654284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1128
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0585: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2343: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1416584E-04  (-0.1412869E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6379
  0.6379

  free energy =  -0.460968033977E+03  energy without entropy=  -0.460706671735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1272
    SETDIJ:  cpu time    0.0264: real time    0.0273
     EDDAV:  cpu time    0.9500: real time    0.9509
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0743: real time    1.1078

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1079047E-06  (-0.2227789E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631763 magnetization 

  free energy =  -0.460968034085E+03  energy without entropy=  -0.460706669128E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.20021  -627.44932  -628.25667     0.23646     0.48412     0.10291
  Hartree     4.06162     5.31709     4.70756    -1.06876     0.66306    -1.06795
  E(xc)    -439.57126  -439.59076  -439.64047    -0.01077    -0.00997     0.00069
  Local      23.92634    21.50694    22.49578     2.64920    -1.50600     2.38748
  n-local   377.41250   377.41250   377.41250     0.00000     0.00000     0.00000
  augment    17.16513    17.16513    17.16513     0.00000     0.00000     0.00000
  Kinetic   619.88876   621.84213   623.21525     0.75592     0.20575    -0.04386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77139     8.29222     9.18758     2.56205    -0.16305     1.37926
  in kB       3.06821     2.60375     2.88489     0.80448    -0.05120     0.43309
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.77 kB
  Total+kin.     5.103       4.354       4.853       0.798      -0.208       0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96803408 eV

  energy  without entropy=     -460.70666913  energy(sigma->0) =     -460.83735161
 
 d Force =-0.6674856E-02[-0.238E-01, 0.105E-01]  d Energy =-0.6651488E-02-0.234E-04
 d Force =-0.1214045E-01[-0.461E-01, 0.218E-01]  d Ewald  =-0.1213037E-01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.968034  see above
  kinetic energy EKIN   =         9.122305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.43 K)
  nose potential ES     =        -9.510047
  nose kinetic   EPS    =         0.009592
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346184 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3784: real time    0.5580
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        803.44        795.16

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0527: real time    6.4903


--------------------------------------- Iteration   2721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1232
    SETDIJ:  cpu time    0.0261: real time    0.0287
     EDDAV:  cpu time    1.5696: real time    1.5702
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.7445: real time    1.7930

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3600218E-02  (-0.1010450E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632082 magnetization 

  free energy =  -0.460964433759E+03  energy without entropy=  -0.460704052028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0721: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1040837E-04  (-0.1041469E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309

  free energy =  -0.460964444167E+03  energy without entropy=  -0.460704062016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1237
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9394: real time    0.9401
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0515: real time    1.0922

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1005119E-06  (-0.1716022E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632185 magnetization 

  free energy =  -0.460964444268E+03  energy without entropy=  -0.460704062168E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.25056  -627.41877  -628.23567     0.18793     0.43009     0.09537
  Hartree     4.05935     5.32443     4.69579    -1.05596     0.64054    -1.02230
  E(xc)    -439.57393  -439.59137  -439.64244    -0.00948    -0.00923     0.00233
  Local      23.90662    21.49569    22.52156     2.64788    -1.41981     2.29425
  n-local   377.42216   377.42216   377.42216     0.00000     0.00000     0.00000
  augment    17.16545    17.16545    17.16545     0.00000     0.00000     0.00000
  Kinetic   619.93157   621.91110   623.13060     0.73531     0.20417    -0.10094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.74916     8.39719     9.14596     2.50568    -0.15425     1.26870
  in kB       3.06123     2.63671     2.87183     0.78678    -0.04843     0.39837
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.76 kB
  Total+kin.     5.082       4.367       4.831       0.778      -0.214       0.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96444427 eV

  energy  without entropy=     -460.70406217  energy(sigma->0) =     -460.83425322
 
 d Force =-0.3631648E-02[-0.207E-01, 0.134E-01]  d Energy =-0.3589817E-02-0.418E-04
 d Force =-0.1204120E-02[-0.349E-01, 0.325E-01]  d Ewald  =-0.1194616E-02-0.950E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2245


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.964444  see above
  kinetic energy EKIN   =         9.061573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.54 K)
  nose potential ES     =        -9.449002
  nose kinetic   EPS    =         0.006050
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345823 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3784: real time    0.5769
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        803.24        795.08

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0350: real time    6.5435


--------------------------------------- Iteration   2722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1231
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5975: real time    1.5983
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7739: real time    1.8187

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2360341E-03  (-0.1062416E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632207 magnetization 

  free energy =  -0.460964208133E+03  energy without entropy=  -0.460704824506E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0597: real time    1.0603
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0616
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2756

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1166794E-04  (-0.1164823E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  0.6025

  free energy =  -0.460964219801E+03  energy without entropy=  -0.460704839526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1094
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    0.9607: real time    0.9612
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0796: real time    1.0997

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8787401E-07  (-0.1962742E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632333 magnetization 

  free energy =  -0.460964219889E+03  energy without entropy=  -0.460704836867E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2955: real time    0.2963
    FORHAR:  cpu time    0.2274: real time    0.2342
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.31850  -627.38738  -628.20945     0.14151     0.37178     0.08802
  Hartree     4.05486     5.32875     4.68122    -1.03931     0.61667    -0.97463
  E(xc)    -439.57561  -439.59151  -439.64298    -0.00851    -0.00853     0.00408
  Local      23.89754    21.49186    22.55312     2.63368    -1.33213     2.19995
  n-local   377.42275   377.42275   377.42275     0.00000     0.00000     0.00000
  augment    17.16556    17.16556    17.16556     0.00000     0.00000     0.00000
  Kinetic   619.97679   621.97240   623.03832     0.71602     0.20193    -0.15989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.71190     8.49094     9.09705     2.44340    -0.15028     1.15754
  in kB       3.04953     2.66615     2.85647     0.76723    -0.04719     0.36347
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.75 kB
  Total+kin.     5.060       4.380       4.810       0.757      -0.220       0.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96421989 eV

  energy  without entropy=     -460.70483687  energy(sigma->0) =     -460.83452838
 
 d Force =-0.2457829E-03[-0.172E-01, 0.167E-01]  d Energy =-0.2243788E-03-0.214E-04
 d Force = 0.1032320E-01[-0.232E-01, 0.438E-01]  d Ewald  = 0.1033233E-01-0.913E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.964220  see above
  kinetic energy EKIN   =         9.018180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.19 K)
  nose potential ES     =        -9.402622
  nose kinetic   EPS    =         0.003110
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345552 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3802: real time    0.5683
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        802.66        795.39

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0910: real time    6.5207


--------------------------------------- Iteration   2723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1275
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5876: real time    1.5880
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7630: real time    1.8113

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3403009E-02  (-0.1101777E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632111 magnetization 

  free energy =  -0.460967622810E+03  energy without entropy=  -0.460709253549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.0701: real time    1.0706
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2457: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1516280E-04  (-0.1514803E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6588
  0.6588

  free energy =  -0.460967637973E+03  energy without entropy=  -0.460709266585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1221
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0483: real time    1.0491
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1700: real time    1.2006

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1400999E-06  (-0.2340006E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632242 magnetization 

  free energy =  -0.460967638113E+03  energy without entropy=  -0.460709267966E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3333: real time    0.3335
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.40365  -627.35559  -628.17833     0.09739     0.30956     0.08089
  Hartree     4.04683     5.33050     4.66612    -1.01886     0.59156    -0.92546
  E(xc)    -439.57656  -439.59133  -439.64195    -0.00782    -0.00780     0.00592
  Local      23.90110    21.49507    22.58789     2.60637    -1.24354     2.10546
  n-local   377.41568   377.41568   377.41568     0.00000     0.00000     0.00000
  augment    17.16549    17.16549    17.16549     0.00000     0.00000     0.00000
  Kinetic   620.02320   622.02567   622.93952     0.69840     0.19899    -0.22038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66060     8.57401     9.04292     2.37548    -0.15123     1.04644
  in kB       3.03342     2.69223     2.83947     0.74590    -0.04748     0.32858
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.74 kB
  Total+kin.     5.035       4.393       4.792       0.736      -0.227       0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96763811 eV

  energy  without entropy=     -460.70926797  energy(sigma->0) =     -460.83845304
 
 d Force = 0.3411633E-02[-0.135E-01, 0.203E-01]  d Energy = 0.3418224E-02-0.659E-05
 d Force = 0.2222702E-01[-0.112E-01, 0.556E-01]  d Ewald  = 0.2223582E-01-0.880E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.967638  see above
  kinetic energy EKIN   =         8.993172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.41 K)
  nose potential ES     =        -9.371977
  nose kinetic   EPS    =         0.001059
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345384 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5685
    FEWALD:  cpu time    0.0238: real time    0.0252

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.12        795.78

    ORTHCH:  cpu time    0.1014: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1573: real time    6.5869


--------------------------------------- Iteration   2724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    1.5685: real time    1.5692
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7449: real time    1.7871

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7314322E-02  (-0.9556198E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0631854 magnetization 

  free energy =  -0.460974952294E+03  energy without entropy=  -0.460717598247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0600: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1027070E-04  (-0.1024965E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0631884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.460974962565E+03  energy without entropy=  -0.460717613910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0192: real time    1.0200
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1414: real time    1.1585

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8562120E-07  (-0.1706811E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0631884 magnetization 

  free energy =  -0.460974962651E+03  energy without entropy=  -0.460717609714E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0675
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.50541  -627.32375  -628.14268     0.05572     0.24382     0.07400
  Hartree     4.03652     5.32886     4.64861    -0.99459     0.56539    -0.87500
  E(xc)    -439.57693  -439.59081  -439.63928    -0.00739    -0.00699     0.00780
  Local      23.91617    21.50624    22.62783     2.56558    -1.15474     2.01118
  n-local   377.40658   377.40658   377.40658     0.00000     0.00000     0.00000
  augment    17.16521    17.16521    17.16521     0.00000     0.00000     0.00000
  Kinetic   620.07057   622.07055   622.83409     0.68288     0.19548    -0.28188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60120     8.65138     8.98886     2.30220    -0.15704     0.93610
  in kB       3.01477     2.71653     2.82250     0.72289    -0.04931     0.29394
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.73 kB
  Total+kin.     5.012       4.409       4.779       0.714      -0.235       0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97496265 eV

  energy  without entropy=     -460.71760971  energy(sigma->0) =     -460.84628618
 
 d Force = 0.7315856E-02[-0.948E-02, 0.241E-01]  d Energy = 0.7324538E-02-0.868E-05
 d Force = 0.3427248E-01[ 0.881E-03, 0.677E-01]  d Ewald  = 0.3428074E-01-0.826E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.974963  see above
  kinetic energy EKIN   =         8.987231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.23 K)
  nose potential ES     =        -9.357685
  nose kinetic   EPS    =         0.000077
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345340 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5689
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        803.20        795.94

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1288: real time    6.5185


--------------------------------------- Iteration   2725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1245
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5966: real time    1.5972
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7731: real time    1.8183

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1142127E-01  (-0.9360595E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631211 magnetization 

  free energy =  -0.460986383836E+03  energy without entropy=  -0.460730046333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0607: real time    1.0614
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2449: real time    1.2746

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1048552E-04  (-0.1047943E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672

  free energy =  -0.460986394322E+03  energy without entropy=  -0.460730056103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9404: real time    0.9406
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0641: real time    1.0813

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8979532E-07  (-0.1688663E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0631168 magnetization 

  free energy =  -0.460986394411E+03  energy without entropy=  -0.460730057881E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3330: real time    0.3332
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.62306  -627.29212  -628.10292     0.01659     0.17499     0.06734
  Hartree     4.02253     5.32431     4.63092    -0.96654     0.53840    -0.82363
  E(xc)    -439.57663  -439.58985  -439.63505    -0.00717    -0.00611     0.00970
  Local      23.94439    21.52464    22.67061     2.51121    -1.06640     1.91778
  n-local   377.39589   377.39589   377.39589     0.00000     0.00000     0.00000
  augment    17.16462    17.16462    17.16462     0.00000     0.00000     0.00000
  Kinetic   620.11779   622.10695   622.72284     0.66964     0.19126    -0.34416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53404     8.72294     8.93541     2.22373    -0.16786     0.82703
  in kB       2.99368     2.73900     2.80571     0.69825    -0.05271     0.25969
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.73 kB
  Total+kin.     4.989       4.427       4.770       0.691      -0.244       0.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98639441 eV

  energy  without entropy=     -460.73005788  energy(sigma->0) =     -460.85822615
 
 d Force = 0.1143929E-01[-0.530E-02, 0.282E-01]  d Energy = 0.1143176E-01 0.753E-05
 d Force = 0.4623302E-01[ 0.128E-01, 0.797E-01]  d Ewald  = 0.4624073E-01-0.771E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.986394  see above
  kinetic energy EKIN   =         9.000659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.65 K)
  nose potential ES     =        -9.359892
  nose kinetic   EPS    =         0.000222
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345405 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5787
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        803.01        795.94

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0625: real time    6.4814


--------------------------------------- Iteration   2726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5858: real time    1.5867
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7618: real time    1.8024

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1571093E-01  (-0.9174311E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0630069 magnetization 

  free energy =  -0.461002105247E+03  energy without entropy=  -0.460746772127E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1270
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0601: real time    1.0605
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2458: real time    1.2823

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1079300E-04  (-0.1077082E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843

  free energy =  -0.461002116040E+03  energy without entropy=  -0.460746789183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1221
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9222: real time    0.9224
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0518: real time    1.0723

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5809216E-07  (-0.1749450E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629978 magnetization 

  free energy =  -0.461002116099E+03  energy without entropy=  -0.460746784843E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.75566  -627.26080  -628.05951    -0.02000     0.10348     0.06088
  Hartree     4.00628     5.31654     4.61159    -0.93483     0.51060    -0.77155
  E(xc)    -439.57540  -439.58825  -439.62936    -0.00714    -0.00523     0.01164
  Local      23.98400    21.55044    22.71777     2.44329    -0.97881     1.82559
  n-local   377.38244   377.38244   377.38244     0.00000     0.00000     0.00000
  augment    17.16365    17.16365    17.16365     0.00000     0.00000     0.00000
  Kinetic   620.16498   622.13470   622.60565     0.65897     0.18634    -0.40678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45880     8.78722     8.88073     2.14030    -0.18363     0.71978
  in kB       2.97006     2.75918     2.78854     0.67205    -0.05766     0.22601
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.73 kB
  Total+kin.     4.968       4.447       4.766       0.668      -0.254       0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00211610 eV

  energy  without entropy=     -460.74678484  energy(sigma->0) =     -460.87445047
 
 d Force = 0.1568701E-01[-0.105E-02, 0.324E-01]  d Energy = 0.1572169E-01-0.347E-04
 d Force = 0.5787074E-01[ 0.242E-01, 0.915E-01]  d Ewald  = 0.5787772E-01-0.698E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.002116  see above
  kinetic energy EKIN   =         9.033323
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.66 K)
  nose potential ES     =        -9.378267
  nose kinetic   EPS    =         0.001424
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345637 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.5684
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6401.84 KBytes
  max/ min on nodes  :        802.77        795.27

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0523: real time    6.4525


--------------------------------------- Iteration   2727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1221
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5229: real time    1.5231
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6996: real time    1.7417

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1985145E-01  (-0.7809632E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628496 magnetization 

  free energy =  -0.461021967492E+03  energy without entropy=  -0.460767622968E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0581: real time    1.0584
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5855572E-05  (-0.5829449E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931

  free energy =  -0.461021973347E+03  energy without entropy=  -0.460767627453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1074
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9613: real time    0.9615
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0864: real time    1.0975

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3779132E-07  (-0.1173655E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628447 magnetization 

  free energy =  -0.461021973385E+03  energy without entropy=  -0.460767629638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2303
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.90214  -627.22981  -628.01296    -0.05405     0.02972     0.05458
  Hartree     3.98672     5.30575     4.59290    -0.89965     0.48228    -0.71923
  E(xc)    -439.57281  -439.58581  -439.62228    -0.00727    -0.00441     0.01363
  Local      24.03598    21.58301    22.76676     2.36205    -0.89258     1.73528
  n-local   377.34927   377.34927   377.34927     0.00000     0.00000     0.00000
  augment    17.16241    17.16241    17.16241     0.00000     0.00000     0.00000
  Kinetic   620.21094   622.15459   622.48376     0.65100     0.18035    -0.46943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35888     8.82792     8.80838     2.05208    -0.20463     0.61483
  in kB       2.93868     2.77196     2.76583     0.64435    -0.06425     0.19306
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.72 kB
  Total+kin.     4.942       4.464       4.760       0.645      -0.265       0.249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02197339 eV

  energy  without entropy=     -460.76762964  energy(sigma->0) =     -460.89480151
 
 d Force = 0.1987453E-01[ 0.304E-02, 0.367E-01]  d Energy = 0.1985729E-01 0.172E-04
 d Force = 0.6893848E-01[ 0.350E-01, 0.103E+00]  d Ewald  = 0.6894488E-01-0.640E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2302


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.021973  see above
  kinetic energy EKIN   =         9.084553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.25 K)
  nose potential ES     =        -9.412004
  nose kinetic   EPS    =         0.003488
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345936 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3779: real time    0.5963
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        803.09        796.56

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0203: real time    6.4799


--------------------------------------- Iteration   2728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5027: real time    1.5033
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6785: real time    1.7178

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2387659E-01  (-0.7443551E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626755 magnetization 

  free energy =  -0.461045849941E+03  energy without entropy=  -0.460792463471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0562: real time    1.0565
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2435: real time    1.2629

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5738675E-05  (-0.5706531E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  0.7229

  free energy =  -0.461045855679E+03  energy without entropy=  -0.460792475754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8677: real time    0.8680
       DOS:  cpu time    0.0021: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.9887: real time    1.0105

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1587387E-07  (-0.1131327E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626631 magnetization 

  free energy =  -0.461045855695E+03  energy without entropy=  -0.460792471437E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.06126  -627.19905  -627.96381    -0.08562    -0.04585     0.04838
  Hartree     3.96514     5.29177     4.57317    -0.86118     0.45366    -0.66682
  E(xc)    -439.56861  -439.58240  -439.61383    -0.00756    -0.00366     0.01571
  Local      24.09848    21.62214    22.81925     2.26779    -0.80823     1.64700
  n-local   377.32120   377.32120   377.32120     0.00000     0.00000     0.00000
  augment    17.16094    17.16094    17.16094     0.00000     0.00000     0.00000
  Kinetic   620.25577   622.16691   622.35739     0.64584     0.17319    -0.53154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.26017     8.87002     8.74283     1.95927    -0.23088     0.51273
  in kB       2.90769     2.78518     2.74524     0.61521    -0.07250     0.16100
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.72 kB
  Total+kin.     4.919       4.485       4.760       0.621      -0.277       0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04585570 eV

  energy  without entropy=     -460.79247144  energy(sigma->0) =     -460.91916357
 
 d Force = 0.2389017E-01[ 0.697E-02, 0.408E-01]  d Energy = 0.2388231E-01 0.786E-05
 d Force = 0.7920335E-01[ 0.449E-01, 0.113E+00]  d Ewald  = 0.7920941E-01-0.607E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2343


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.045856  see above
  kinetic energy EKIN   =         9.153213
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.39 K)
  nose potential ES     =        -9.459838
  nose kinetic   EPS    =         0.006124
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346356 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5781
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        802.93        796.02

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8851: real time    6.3484


--------------------------------------- Iteration   2729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1267
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.3897: real time    1.3901
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.5677: real time    1.6133

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.2766088E-01  (-0.6878184E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624715 magnetization 

  free energy =  -0.461073516557E+03  energy without entropy=  -0.460821058278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2435: real time    1.2667

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3389574E-05  (-0.3372861E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7380
  0.7380

  free energy =  -0.461073519946E+03  energy without entropy=  -0.460821061347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8387: real time    0.8389
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9641: real time    0.9789

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4245521E-08  (-0.6897116E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0624566 magnetization 

  free energy =  -0.461073519951E+03  energy without entropy=  -0.460821063588E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2278: real time    0.2295
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.23160  -627.16834  -627.91262    -0.11480    -0.12278     0.04222
  Hartree     3.94091     5.27500     4.55462    -0.81947     0.42484    -0.61472
  E(xc)    -439.56262  -439.57792  -439.60391    -0.00802    -0.00295     0.01787
  Local      24.17163    21.66685    22.87257     2.16074    -0.72606     1.56123
  n-local   377.27583   377.27583   377.27583     0.00000     0.00000     0.00000
  augment    17.15930    17.15930    17.15930     0.00000     0.00000     0.00000
  Kinetic   620.29879   622.17220   622.22779     0.64352     0.16452    -0.59288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14075     8.89143     8.66208     1.86196    -0.26243     0.41373
  in kB       2.87019     2.79190     2.71989     0.58466    -0.08240     0.12991
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.72 kB
  Total+kin.     4.893       4.504       4.760       0.597      -0.290       0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07351995 eV

  energy  without entropy=     -460.82106359  energy(sigma->0) =     -460.94729177
 
 d Force = 0.2765575E-01[ 0.106E-01, 0.447E-01]  d Energy = 0.2766426E-01-0.851E-05
 d Force = 0.8842796E-01[ 0.537E-01, 0.123E+00]  d Ewald  = 0.8843327E-01-0.531E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2449


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.073520  see above
  kinetic energy EKIN   =         9.237728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.01 K)
  nose potential ES     =        -9.520074
  nose kinetic   EPS    =         0.008970
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346896 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.6170
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        803.63        796.37

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.7561: real time    6.2269


--------------------------------------- Iteration   2730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4941: real time    1.4944
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6696: real time    1.7079

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.3104388E-01  (-0.6788725E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0622515 magnetization 

  free energy =  -0.461104563826E+03  energy without entropy=  -0.460852987897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1099
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0730: real time    1.0734
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3998207E-05  (-0.3957686E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0622386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7172
  0.7172

  free energy =  -0.461104567825E+03  energy without entropy=  -0.460852999363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1127
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8387: real time    0.8389
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9636: real time    0.9809

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1891294E-08  (-0.8109689E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0622386 magnetization 

  free energy =  -0.461104567823E+03  energy without entropy=  -0.460852994960E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.41159  -627.13737  -627.85998    -0.14174    -0.20060     0.03603
  Hartree     3.91519     5.25542     4.53588    -0.77482     0.39597    -0.56318
  E(xc)    -439.55488  -439.57231  -439.59243    -0.00866    -0.00225     0.02009
  Local      24.25342    21.71655    22.92794     2.04146    -0.64651     1.47810
  n-local   377.23631   377.23631   377.23631     0.00000     0.00000     0.00000
  augment    17.15755    17.15755    17.15755     0.00000     0.00000     0.00000
  Kinetic   620.34037   622.17106   622.09563     0.64406     0.15424    -0.65275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02488     8.91572     8.58941     1.76031    -0.29915     0.31829
  in kB       2.83381     2.79953     2.69707     0.55274    -0.09393     0.09994
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.72 kB
  Total+kin.     4.871       4.527       4.765       0.573      -0.304       0.168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10456782 eV

  energy  without entropy=     -460.85299496  energy(sigma->0) =     -460.97878139
 
 d Force = 0.3105260E-01[ 0.138E-01, 0.483E-01]  d Energy = 0.3104787E-01 0.473E-05
 d Force = 0.9637489E-01[ 0.612E-01, 0.132E+00]  d Ewald  = 0.9637975E-01-0.487E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2200


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.104568  see above
  kinetic energy EKIN   =         9.336042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.07 K)
  nose potential ES     =        -9.590626
  nose kinetic   EPS    =         0.011643
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347510 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.6126
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        804.14        796.68

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8702: real time    6.3022


--------------------------------------- Iteration   2731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1338
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.2842: real time    1.2845
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4604: real time    1.5140

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.3404107E-01  (-0.6533549E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620313 magnetization 

  free energy =  -0.461138608891E+03  energy without entropy=  -0.460887869294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.2103
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0806: real time    1.0810
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.3866

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2759210E-05  (-0.2741007E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.461138611651E+03  energy without entropy=  -0.460887871366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8168: real time    0.8175
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9427: real time    0.9596

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2911293E-08  (-0.5852838E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0620127 magnetization 

  free energy =  -0.461138611648E+03  energy without entropy=  -0.460887873533E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1236: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.59951  -627.10576  -627.80650    -0.16659    -0.27885     0.02971
  Hartree     3.88765     5.23333     4.51897    -0.72743     0.36722    -0.51253
  E(xc)    -439.54552  -439.56555  -439.57942    -0.00945    -0.00149     0.02232
  Local      24.34349    21.77016    22.98276     1.91068    -0.56983     1.39786
  n-local   377.19294   377.19294   377.19294     0.00000     0.00000     0.00000
  augment    17.15573    17.15573    17.15573     0.00000     0.00000     0.00000
  Kinetic   620.37962   622.16425   621.96237     0.64729     0.14184    -0.71084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.90290     8.93360     8.51536     1.65449    -0.34112     0.22651
  in kB       2.79551     2.80515     2.67382     0.51951    -0.10711     0.07112
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.72 kB
  Total+kin.     4.849       4.552       4.773       0.550      -0.319       0.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13861165 eV

  energy  without entropy=     -460.88787353  energy(sigma->0) =     -461.01324259
 
 d Force = 0.3403873E-01[ 0.166E-01, 0.515E-01]  d Energy = 0.3404382E-01-0.509E-05
 d Force = 0.1028344E+00[ 0.671E-01, 0.139E+00]  d Ewald  = 0.1028387E+00-0.433E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.138612  see above
  kinetic energy EKIN   =         9.445698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.47 K)
  nose potential ES     =        -9.669069
  nose kinetic   EPS    =         0.013778
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348205 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6017
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        804.14        796.56

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.6449: real time    6.1776


--------------------------------------- Iteration   2732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1536
    SETDIJ:  cpu time    0.0289: real time    0.0292
     EDDAV:  cpu time    1.4600: real time    1.4603
       DOS:  cpu time    0.0026: real time    0.0042
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6464: real time    1.7125

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.3664866E-01  (-0.6756356E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617964 magnetization 

  free energy =  -0.461175260311E+03  energy without entropy=  -0.460925293353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0695: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3718306E-05  (-0.3683831E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752

  free energy =  -0.461175264029E+03  energy without entropy=  -0.460925305273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1250
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8269: real time    0.8271
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9502: real time    0.9809

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.4793947E-08  (-0.7685747E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617725 magnetization 

  free energy =  -0.461175264034E+03  energy without entropy=  -0.460925300682E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.79350  -627.07310  -627.75280    -0.18954    -0.35706     0.02318
  Hartree     3.85925     5.20896     4.50295    -0.67763     0.33875    -0.46297
  E(xc)    -439.53479  -439.55755  -439.56503    -0.01039    -0.00070     0.02448
  Local      24.43983    21.82668    23.03760     1.76919    -0.49639     1.32055
  n-local   377.14452   377.14452   377.14452     0.00000     0.00000     0.00000
  augment    17.15378    17.15378    17.15378     0.00000     0.00000     0.00000
  Kinetic   620.41681   622.15234   621.82877     0.65314     0.12717    -0.76645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77439     8.94415     8.43830     1.54477    -0.38823     0.13880
  in kB       2.75516     2.80846     2.64962     0.48506    -0.12190     0.04358
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.73 kB
  Total+kin.     4.827       4.577       4.781       0.526      -0.334       0.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17526403 eV

  energy  without entropy=     -460.92530068  energy(sigma->0) =     -461.05028236
 
 d Force = 0.3663797E-01[ 0.191E-01, 0.542E-01]  d Energy = 0.3665239E-01-0.144E-04
 d Force = 0.1076216E+00[ 0.712E-01, 0.144E+00]  d Ewald  = 0.1076257E+00-0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2312


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175264  see above
  kinetic energy EKIN   =         9.563919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.15 K)
  nose potential ES     =        -9.752696
  nose kinetic   EPS    =         0.015076
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348965 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6280
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        804.96        796.68

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.8343: real time    6.3629


--------------------------------------- Iteration   2733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1425
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5473: real time    1.5477
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7301: real time    1.7857

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3864172E-01  (-0.7584421E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0615464 magnetization 

  free energy =  -0.461213905754E+03  energy without entropy=  -0.460964651288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0584: real time    1.0587
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2753

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6413765E-05  (-0.6389127E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0615249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.6610

  free energy =  -0.461213912167E+03  energy without entropy=  -0.460964656350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2223: real time    0.2503
    SETDIJ:  cpu time    0.0261: real time    0.0275
     EDDAV:  cpu time    0.9183: real time    0.9185
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1690: real time    1.1993

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6014898E-07  (-0.1142252E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0615249 magnetization 

  free energy =  -0.461213912228E+03  energy without entropy=  -0.460964659269E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.99159  -627.03887  -627.69952    -0.21080    -0.43472     0.01638
  Hartree     3.83004     5.18264     4.48955    -0.62579     0.31083    -0.41479
  E(xc)    -439.52288  -439.54822  -439.54961    -0.01147     0.00015     0.02658
  Local      24.54143    21.88481    23.09012     1.61810    -0.42653     1.24627
  n-local   377.09874   377.09874   377.09874     0.00000     0.00000     0.00000
  augment    17.15177    17.15177    17.15177     0.00000     0.00000     0.00000
  Kinetic   620.45114   622.13625   621.69661     0.66140     0.10977    -0.81923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64717     8.95565     8.36618     1.43143    -0.44050     0.05520
  in kB       2.71521     2.81207     2.62698     0.44947    -0.13832     0.01733
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.73 kB
  Total+kin.     4.806       4.604       4.792       0.502      -0.350       0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21391223 eV

  energy  without entropy=     -460.96465927  energy(sigma->0) =     -461.08928575
 
 d Force = 0.3863907E-01[ 0.208E-01, 0.565E-01]  d Energy = 0.3864819E-01-0.912E-05
 d Force = 0.1105649E+00[ 0.735E-01, 0.148E+00]  d Ewald  = 0.1105684E+00-0.359E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2276


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.213912  see above
  kinetic energy EKIN   =         9.687402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.98 K)
  nose potential ES     =        -9.838589
  nose kinetic   EPS    =         0.015344
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349756 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6176
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6406.99 KBytes
  max/ min on nodes  :        805.08        797.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1461: real time    6.6725


--------------------------------------- Iteration   2734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1382
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5772: real time    1.5781
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7574: real time    1.8120

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3997487E-01  (-0.8110877E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0613014 magnetization 

  free energy =  -0.461253887034E+03  energy without entropy=  -0.461005267505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0024: real time    0.0051
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2842

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5969777E-05  (-0.5938716E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0612828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  0.7365

  free energy =  -0.461253893004E+03  energy without entropy=  -0.461005279008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1225
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9086: real time    0.9088
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0255: real time    1.0642

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5810398E-07  (-0.1006022E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0612828 magnetization 

  free energy =  -0.461253893062E+03  energy without entropy=  -0.461005275728E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0737: real time    0.0737
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.19168  -627.00253  -627.64728    -0.23059    -0.51133     0.00924
  Hartree     3.80093     5.15472     4.47782    -0.57224     0.28361    -0.36818
  E(xc)    -439.51013  -439.53749  -439.53360    -0.01267     0.00102     0.02862
  Local      24.64607    21.94335    23.14089     1.45846    -0.36053     1.17487
  n-local   377.05543   377.05543   377.05543     0.00000     0.00000     0.00000
  augment    17.14981    17.14981    17.14981     0.00000     0.00000     0.00000
  Kinetic   620.48321   622.11666   621.56701     0.67180     0.08953    -0.86847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52215     8.96846     8.29859     1.31476    -0.49770    -0.02392
  in kB       2.67595     2.81609     2.60575     0.41283    -0.15628    -0.00751
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.74 kB
  Total+kin.     4.786       4.633       4.805       0.479      -0.366       0.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25389306 eV

  energy  without entropy=     -461.00527573  energy(sigma->0) =     -461.12958439
 
 d Force = 0.3998827E-01[ 0.220E-01, 0.580E-01]  d Energy = 0.3998083E-01 0.743E-05
 d Force = 0.1115233E+00[ 0.738E-01, 0.149E+00]  d Ewald  = 0.1115269E+00-0.357E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2302


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.253893  see above
  kinetic energy EKIN   =         9.812530
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.87 K)
  nose potential ES     =        -9.923702
  nose kinetic   EPS    =         0.014523
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350542 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6134
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6408.16 KBytes
  max/ min on nodes  :        805.16        798.12

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0366: real time    6.5342


--------------------------------------- Iteration   2735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.5414
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.5330: real time    1.5336
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7095: real time    2.1707

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.4076434E-01  (-0.8346993E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610665 magnetization 

  free energy =  -0.461294657340E+03  energy without entropy=  -0.461046596546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1103
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0709: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5021703E-05  (-0.4993753E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666

  free energy =  -0.461294662362E+03  energy without entropy=  -0.461046599175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8734: real time    0.8737
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9994: real time    1.0172

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2517754E-07  (-0.9448908E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610382 magnetization 

  free energy =  -0.461294662387E+03  energy without entropy=  -0.461046602575E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.39162  -626.96357  -627.59672    -0.24913    -0.58638     0.00174
  Hartree     3.77229     5.12545     4.46950    -0.51733     0.25721    -0.32340
  E(xc)    -439.49697  -439.52545  -439.51758    -0.01395     0.00189     0.03062
  Local      24.75220    22.00108    23.18744     1.29156    -0.29849     1.10642
  n-local   377.00646   377.00646   377.00646     0.00000     0.00000     0.00000
  augment    17.14784    17.14784    17.14784     0.00000     0.00000     0.00000
  Kinetic   620.51242   622.09414   621.44192     0.68393     0.06603    -0.91392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39112     8.97445     8.22737     1.19508    -0.55975    -0.09855
  in kB       2.63481     2.81797     2.58339     0.37525    -0.17576    -0.03094
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.75 kB
  Total+kin.     4.764       4.661       4.816       0.456      -0.383       0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29466239 eV

  energy  without entropy=     -461.04660258  energy(sigma->0) =     -461.17063248
 
 d Force = 0.4077044E-01[ 0.225E-01, 0.590E-01]  d Energy = 0.4076933E-01 0.112E-05
 d Force = 0.1104006E+00[ 0.719E-01, 0.149E+00]  d Ewald  = 0.1104039E+00-0.328E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.294662  see above
  kinetic energy EKIN   =         9.935580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.69 K)
  nose potential ES     =       -10.004948
  nose kinetic   EPS    =         0.012706
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351325 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5834
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6406.25 KBytes
  max/ min on nodes  :        805.04        797.81

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9471: real time    6.7863


--------------------------------------- Iteration   2736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1242
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5052: real time    1.5057
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6808: real time    1.7250

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.4083029E-01  (-0.8498327E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0608192 magnetization 

  free energy =  -0.461335492655E+03  energy without entropy=  -0.461087900010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2668: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6224301E-05  (-0.6196198E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0607936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6200
  0.6200

  free energy =  -0.461335498879E+03  energy without entropy=  -0.461087909702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8774: real time    0.8779
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0066: real time    1.0286

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.5975426E-07  (-0.1131755E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0607936 magnetization 

  free energy =  -0.461335498939E+03  energy without entropy=  -0.461087907801E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0601
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2956: real time    0.2962
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.58920  -626.92145  -627.54840    -0.26667    -0.65935    -0.00613
  Hartree     3.74469     5.09525     4.46381    -0.46151     0.23174    -0.28060
  E(xc)    -439.48399  -439.51234  -439.50198    -0.01531     0.00275     0.03249
  Local      24.85784    22.05676    23.23004     1.11887    -0.24059     1.04074
  n-local   376.95015   376.95015   376.95015     0.00000     0.00000     0.00000
  augment    17.14588    17.14588    17.14588     0.00000     0.00000     0.00000
  Kinetic   620.53917   622.06921   621.32257     0.69750     0.03915    -0.95488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.25304     8.97197     8.15057     1.07288    -0.62630    -0.16838
  in kB       2.59145     2.81719     2.55928     0.33688    -0.19666    -0.05287
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.75 kB
  Total+kin.     4.738       4.687       4.823       0.433      -0.401       0.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33549894 eV

  energy  without entropy=     -461.08790780  energy(sigma->0) =     -461.21170337
 
 d Force = 0.4086110E-01[ 0.224E-01, 0.594E-01]  d Energy = 0.4083655E-01 0.245E-04
 d Force = 0.1071442E+00[ 0.680E-01, 0.146E+00]  d Ewald  = 0.1071475E+00-0.324E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.335499  see above
  kinetic energy EKIN   =        10.052613
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.33 K)
  nose potential ES     =       -10.079290
  nose kinetic   EPS    =         0.010127
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352050 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5961
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        805.04        796.64

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9337: real time    6.3489


--------------------------------------- Iteration   2737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5833: real time    1.5835
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7595: real time    1.7964

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4017854E-01  (-0.9299926E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0605779 magnetization 

  free energy =  -0.461375677416E+03  energy without entropy=  -0.461128465808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0716: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2538: real time    1.2874

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1001927E-04  (-0.9983301E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0605561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6814
  0.6814

  free energy =  -0.461375687435E+03  energy without entropy=  -0.461128471749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1136
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    0.9782: real time    0.9785
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1052: real time    1.1213

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.9636915E-07  (-0.1694601E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0605561 magnetization 

  free energy =  -0.461375687531E+03  energy without entropy=  -0.461128475689E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.78221  -626.87572  -627.50288    -0.28342    -0.72971    -0.01433
  Hartree     3.71873     5.06439     4.46229    -0.40524     0.20739    -0.23996
  E(xc)    -439.47187  -439.49867  -439.48713    -0.01671     0.00362     0.03412
  Local      24.96115    22.10941    23.26628     0.94202    -0.18698     0.97780
  n-local   376.89392   376.89392   376.89392     0.00000     0.00000     0.00000
  augment    17.14396    17.14396    17.14396     0.00000     0.00000     0.00000
  Kinetic   620.56314   622.04226   621.21125     0.71202     0.00860    -0.99116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11533     8.96805     8.07620     0.94865    -0.69708    -0.23353
  in kB       2.54821     2.81596     2.53592     0.29788    -0.21888    -0.07333
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.75 kB
  Total+kin.     4.711       4.712       4.829       0.410      -0.418       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37568753 eV

  energy  without entropy=     -461.12847569  energy(sigma->0) =     -461.25208161
 
 d Force = 0.4021213E-01[ 0.214E-01, 0.590E-01]  d Energy = 0.4018859E-01 0.235E-04
 d Force = 0.1017636E+00[ 0.619E-01, 0.142E+00]  d Ewald  = 0.1017668E+00-0.319E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.375688  see above
  kinetic energy EKIN   =        10.159665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.66 K)
  nose potential ES     =       -10.143842
  nose kinetic   EPS    =         0.007147
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352718 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5566
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        804.26        795.66

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1103: real time    6.5078


--------------------------------------- Iteration   2738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5809: real time    1.5813
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7567: real time    1.7951

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3879039E-01  (-0.9374942E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0603528 magnetization 

  free energy =  -0.461414477829E+03  energy without entropy=  -0.461167546912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1114
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0696: real time    1.0698
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2749

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8513761E-05  (-0.8484438E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0603356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.461414486343E+03  energy without entropy=  -0.461167559250E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0187: real time    1.0189
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1437: real time    1.1661

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9128780E-07  (-0.1335896E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0603356 magnetization 

  free energy =  -0.461414486434E+03  energy without entropy=  -0.461167557353E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.96848  -626.82600  -627.46064    -0.29962    -0.79693    -0.02280
  Hartree     3.69480     5.03351     4.46413    -0.34893     0.18443    -0.20167
  E(xc)    -439.46120  -439.48510  -439.47309    -0.01820     0.00452     0.03546
  Local      25.06032    22.15775    23.29632     0.76258    -0.13800     0.91746
  n-local   376.83978   376.83978   376.83978     0.00000     0.00000     0.00000
  augment    17.14217    17.14217    17.14217     0.00000     0.00000     0.00000
  Kinetic   620.58501   622.01361   621.10951     0.72708    -0.02559    -1.02212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98090     8.96424     8.00669     0.82292    -0.77156    -0.29368
  in kB       2.50600     2.81477     2.51410     0.25840    -0.24227    -0.09221
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.75 kB
  Total+kin.     4.682       4.735       4.832       0.388      -0.436      -0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41448643 eV

  energy  without entropy=     -461.16755735  energy(sigma->0) =     -461.29102189
 
 d Force = 0.3880508E-01[ 0.198E-01, 0.578E-01]  d Energy = 0.3879890E-01 0.618E-05
 d Force = 0.9430416E-01[ 0.538E-01, 0.135E+00]  d Ewald  = 0.9430746E-01-0.330E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.414486  see above
  kinetic energy EKIN   =        10.252921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.55 K)
  nose potential ES     =       -10.195964
  nose kinetic   EPS    =         0.004207
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353322 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5665
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        804.02        795.90

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1520: real time    6.6532


--------------------------------------- Iteration   2739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4742: real time    1.4745
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6503: real time    1.6855

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.3669875E-01  (-0.8567487E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0601615 magnetization 

  free energy =  -0.461451185090E+03  energy without entropy=  -0.461204442124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0596: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5417642E-05  (-0.5385362E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0601437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.461451190508E+03  energy without entropy=  -0.461204444664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8675: real time    0.8678
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9954: real time    1.0110

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3463902E-07  (-0.1067589E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0601437 magnetization 

  free energy =  -0.461451190543E+03  energy without entropy=  -0.461204448083E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.14591  -626.77201  -627.42210    -0.31546    -0.86048    -0.03143
  Hartree     3.67377     5.00263     4.47068    -0.29298     0.16283    -0.16583
  E(xc)    -439.45232  -439.47232  -439.45989    -0.01977     0.00550     0.03649
  Local      25.15310    22.20146    23.31794     0.58226    -0.09351     0.85961
  n-local   376.80237   376.80237   376.80237     0.00000     0.00000     0.00000
  augment    17.14058    17.14058    17.14058     0.00000     0.00000     0.00000
  Kinetic   620.60476   621.98324   621.01975     0.74218    -0.06352    -1.04763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86487     8.97445     7.95784     0.69624    -0.84917    -0.34879
  in kB       2.46957     2.81797     2.49876     0.21862    -0.26664    -0.10952
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.75 kB
  Total+kin.     4.656       4.761       4.838       0.366      -0.455      -0.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45119054 eV

  energy  without entropy=     -461.20444808  energy(sigma->0) =     -461.32781931
 
 d Force = 0.3671717E-01[ 0.175E-01, 0.559E-01]  d Energy = 0.3670411E-01 0.131E-04
 d Force = 0.8488674E-01[ 0.439E-01, 0.126E+00]  d Ewald  = 0.8489006E-01-0.332E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.451191  see above
  kinetic energy EKIN   =        10.328952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.92 K)
  nose potential ES     =       -10.233354
  nose kinetic   EPS    =         0.001777
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353815 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5539
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        804.18        795.66

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.8836: real time    6.2720


--------------------------------------- Iteration   2740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1628
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5850: real time    1.5854
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7605: real time    1.8435

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3410076E-01  (-0.8793706E-04)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0599964 magnetization 

  free energy =  -0.461485291273E+03  energy without entropy=  -0.461238633939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1093
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2753

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9923747E-05  (-0.9926791E-05)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0599726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795

  free energy =  -0.461485301196E+03  energy without entropy=  -0.461238645959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9800: real time    0.9803
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1064: real time    1.1216

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1057679E-06  (-0.1649854E-06)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0599726 magnetization 

  free energy =  -0.461485301302E+03  energy without entropy=  -0.461238645008E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0645
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.31253  -626.71360  -627.38758    -0.33115    -0.91982    -0.04009
  Hartree     3.65561     4.97250     4.48117    -0.23791     0.14279    -0.13250
  E(xc)    -439.44517  -439.46092  -439.44771    -0.02143     0.00656     0.03726
  Local      25.23814    22.23938    23.33133     0.40290    -0.05365     0.80386
  n-local   376.75898   376.75898   376.75898     0.00000     0.00000     0.00000
  augment    17.13917    17.13917    17.13917     0.00000     0.00000     0.00000
  Kinetic   620.62306   621.95148   620.94274     0.75692    -0.10502    -1.06695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.74578     8.97549     7.90661     0.56933    -0.92914    -0.39841
  in kB       2.43217     2.81830     2.48267     0.17877    -0.29175    -0.12510
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.75 kB
  Total+kin.     4.625       4.781       4.837       0.343      -0.473      -0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48530130 eV

  energy  without entropy=     -461.23864501  energy(sigma->0) =     -461.36197316
 
 d Force = 0.3408853E-01[ 0.148E-01, 0.534E-01]  d Energy = 0.3411076E-01-0.222E-04
 d Force = 0.7369014E-01[ 0.322E-01, 0.115E+00]  d Ewald  = 0.7369368E-01-0.354E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.485301  see above
  kinetic energy EKIN   =        10.384924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.65 K)
  nose potential ES     =       -10.254138
  nose kinetic   EPS    =         0.000292
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354223 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5664
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        804.53        795.39

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1161: real time    6.5636


--------------------------------------- Iteration   2741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3964: real time    1.3970
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0666
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5722: real time    1.6227

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.3097034E-01  (-0.8104482E-04)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0598401 magnetization 

  free energy =  -0.461516271534E+03  energy without entropy=  -0.461269604651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1100
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0733: real time    1.0738
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2734

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3548318E-05  (-0.3483377E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0598239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5907
  0.5907

  free energy =  -0.461516275083E+03  energy without entropy=  -0.461269605359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1139
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8308: real time    0.8310
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9569: real time    0.9744

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.3852119E-07  (-0.8859684E-07)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0598239 magnetization 

  free energy =  -0.461516275044E+03  energy without entropy=  -0.461269608007E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2157: real time    0.2157
    FORNL :  cpu time    0.3329: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2956: real time    0.2962
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.46655  -626.65080  -627.35731    -0.34683    -0.97445    -0.04860
  Hartree     3.64149     4.94290     4.49687    -0.18416     0.12436    -0.10177
  E(xc)    -439.43937  -439.45115  -439.43705    -0.02316     0.00768     0.03777
  Local      25.31286    22.27175    23.33441     0.22630    -0.01836     0.75011
  n-local   376.72359   376.72359   376.72359     0.00000     0.00000     0.00000
  augment    17.13798    17.13798    17.13798     0.00000     0.00000     0.00000
  Kinetic   620.64018   621.91767   620.88067     0.77088    -0.14993    -1.08010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.63869     8.98045     7.86766     0.44303    -1.01071    -0.44259
  in kB       2.39854     2.81986     2.47044     0.13911    -0.31736    -0.13897
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.74 kB
  Total+kin.     4.593       4.800       4.835       0.321      -0.491      -0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51627504 eV

  energy  without entropy=     -461.26960801  energy(sigma->0) =     -461.39294153
 
 d Force = 0.3097830E-01[ 0.116E-01, 0.504E-01]  d Energy = 0.3097374E-01 0.456E-05
 d Force = 0.6093554E-01[ 0.190E-01, 0.103E+00]  d Ewald  = 0.6093949E-01-0.395E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.516275  see above
  kinetic energy EKIN   =        10.418649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.70 K)
  nose potential ES     =       -10.256935
  nose kinetic   EPS    =         0.000092
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354469 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5626
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6404.69 KBytes
  max/ min on nodes  :        803.95        795.82

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.7593: real time    6.1428


--------------------------------------- Iteration   2742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1158
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time    1.3691: real time    1.3695
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5479: real time    1.5830

 eigenvalue-minimisations  :   756
 total energy-change (2. order) :-0.2740882E-01  (-0.8358363E-04)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0597124 magnetization 

  free energy =  -0.461543683904E+03  energy without entropy=  -0.461296905022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1155
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3217793E-05  (-0.3195896E-05)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0596995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6732
  0.6732

  free energy =  -0.461543687122E+03  energy without entropy=  -0.461296910118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8460: real time    0.8462
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9734: real time    0.9925

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1036551E-07  (-0.6341167E-07)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0596995 magnetization 

  free energy =  -0.461543687132E+03  energy without entropy=  -0.461296909553E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.60637  -626.58374  -627.33142    -0.36264    -1.02390    -0.05679
  Hartree     3.63105     4.91457     4.51696    -0.13219     0.10760    -0.07369
  E(xc)    -439.43455  -439.44308  -439.42860    -0.02488     0.00882     0.03799
  Local      25.37644    22.29770    23.32775     0.05417     0.01246     0.69803
  n-local   376.69440   376.69440   376.69440     0.00000     0.00000     0.00000
  augment    17.13699    17.13699    17.13699     0.00000     0.00000     0.00000
  Kinetic   620.65673   621.88239   620.83374     0.78367    -0.19796    -1.08641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.54319     8.98774     7.83833     0.31813    -1.09298    -0.48087
  in kB       2.36856     2.82214     2.46123     0.09989    -0.34319    -0.15099
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.73 kB
  Total+kin.     4.561       4.815       4.829       0.299      -0.509      -0.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54368713 eV

  energy  without entropy=     -461.29690955  energy(sigma->0) =     -461.42029834
 
 d Force = 0.2741678E-01[ 0.795E-02, 0.469E-01]  d Energy = 0.2741209E-01 0.469E-05
 d Force = 0.4688436E-01[ 0.471E-02, 0.891E-01]  d Ewald  = 0.4688802E-01-0.366E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.543687  see above
  kinetic energy EKIN   =        10.428660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.01 K)
  nose potential ES     =       -10.240914
  nose kinetic   EPS    =         0.001372
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354570 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5645
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6404.84 KBytes
  max/ min on nodes  :        803.75        795.70

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.7506: real time    6.1078


--------------------------------------- Iteration   2743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5587: real time    1.5590
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7346: real time    1.7770

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2351317E-01  (-0.8877594E-04)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0596113 magnetization 

  free energy =  -0.461567200288E+03  energy without entropy=  -0.461320215562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1167
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0696: real time    1.0699
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7582964E-05  (-0.7544904E-05)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0595980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5860
  0.5860

  free energy =  -0.461567207871E+03  energy without entropy=  -0.461320222299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1141
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9264: real time    0.9269
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0398: real time    1.0715

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4401318E-07  (-0.1485801E-06)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0595980 magnetization 

  free energy =  -0.461567207915E+03  energy without entropy=  -0.461320223766E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3337: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.73069  -626.51278  -627.30992    -0.37867    -1.06773    -0.06444
  Hartree     3.62523     4.88716     4.54216    -0.08234     0.09250    -0.04827
  E(xc)    -439.43050  -439.43663  -439.42309    -0.02651     0.01001     0.03787
  Local      25.42681    22.31777    23.31012    -0.11190     0.03896     0.64744
  n-local   376.66927   376.66927   376.66927     0.00000     0.00000     0.00000
  augment    17.13616    17.13616    17.13616     0.00000     0.00000     0.00000
  Kinetic   620.67294   621.84493   620.80339     0.79483    -0.24880    -1.08590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45773     8.99439     7.81659     0.19542    -1.17505    -0.51331
  in kB       2.34172     2.82423     2.45441     0.06136    -0.36897    -0.16118
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.72 kB
  Total+kin.     4.527       4.826       4.819       0.277      -0.526      -0.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56720792 eV

  energy  without entropy=     -461.32022377  energy(sigma->0) =     -461.44371584
 
 d Force = 0.2352558E-01[ 0.404E-02, 0.430E-01]  d Energy = 0.2352078E-01 0.479E-05
 d Force = 0.3184888E-01[-0.105E-01, 0.742E-01]  d Ewald  = 0.3185297E-01-0.408E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.567208  see above
  kinetic energy EKIN   =        10.414366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.57 K)
  nose potential ES     =       -10.205827
  nose kinetic   EPS    =         0.004149
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354520 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3744: real time    0.5609
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        803.20        795.70

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0200: real time    6.4197


--------------------------------------- Iteration   2744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5304: real time    1.5307
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7052: real time    1.7445

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1934953E-01  (-0.8914043E-04)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0595269 magnetization 

  free energy =  -0.461586557403E+03  energy without entropy=  -0.461339272741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0687: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2760

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6041713E-05  (-0.6021935E-05)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0595202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668

  free energy =  -0.461586563445E+03  energy without entropy=  -0.461339277888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8640: real time    0.8642
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9885: real time    1.0070

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3944297E-07  (-0.1036886E-06)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0595202 magnetization 

  free energy =  -0.461586563485E+03  energy without entropy=  -0.461339278667E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0607
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.83843  -626.43841  -627.29272    -0.39496    -1.10555    -0.07136
  Hartree     3.62364     4.86130     4.57217    -0.03505     0.07918    -0.02555
  E(xc)    -439.42729  -439.43184  -439.42090    -0.02801     0.01128     0.03738
  Local      25.46357    22.33160    23.28154    -0.27034     0.06124     0.59812
  n-local   376.64359   376.64359   376.64359     0.00000     0.00000     0.00000
  augment    17.13551    17.13551    17.13551     0.00000     0.00000     0.00000
  Kinetic   620.68946   621.80567   620.78958     0.80406    -0.30214    -1.07809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37856     8.99592     7.79727     0.07570    -1.25600    -0.53949
  in kB       2.31686     2.82472     2.44834     0.02377    -0.39438    -0.16940
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.71 kB
  Total+kin.     4.490       4.831       4.803       0.255      -0.543      -0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58656348 eV

  energy  without entropy=     -461.33927867  energy(sigma->0) =     -461.46292108
 
 d Force = 0.1936412E-01[-0.160E-03, 0.389E-01]  d Energy = 0.1935557E-01 0.855E-05
 d Force = 0.1615650E-01[-0.262E-01, 0.586E-01]  d Ewald  = 0.1616056E-01-0.407E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2194


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.586563  see above
  kinetic energy EKIN   =        10.376020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.38 K)
  nose potential ES     =       -10.152028
  nose kinetic   EPS    =         0.008254
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354317 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5541
    FEWALD:  cpu time    0.0244: real time    0.0246

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        803.40        795.59

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.9366: real time    6.3047


--------------------------------------- Iteration   2745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.4404: real time    1.4406
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6160: real time    1.6546

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.1501608E-01  (-0.8902012E-04)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0594715 magnetization 

  free energy =  -0.461601579528E+03  energy without entropy=  -0.461353903938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0496: real time    1.0506
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2579

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4564078E-05  (-0.4501248E-05)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0594693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5920
  0.5920

  free energy =  -0.461601584092E+03  energy without entropy=  -0.461353910452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8336: real time    0.8339
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9570: real time    0.9734

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1920171E-07  (-0.1025955E-06)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0594693 magnetization 

  free energy =  -0.461601584073E+03  energy without entropy=  -0.461353910264E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0654
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.92880  -626.36131  -627.27959    -0.41153    -1.13703    -0.07732
  Hartree     3.62724     4.83639     4.60709     0.00929     0.06759    -0.00546
  E(xc)    -439.42518  -439.42886  -439.42191    -0.02940     0.01263     0.03657
  Local      25.48505    22.34041    23.24139    -0.41967     0.07950     0.54986
  n-local   376.62686   376.62686   376.62686     0.00000     0.00000     0.00000
  augment    17.13506    17.13506    17.13506     0.00000     0.00000     0.00000
  Kinetic   620.70657   621.76385   620.79325     0.81097    -0.35746    -1.06305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31531     9.00090     7.79066    -0.04034    -1.33477    -0.55940
  in kB       2.29700     2.82628     2.44626    -0.01267    -0.41912    -0.17565
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.69 kB
  Total+kin.     4.454       4.833       4.785       0.233      -0.559      -0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60158407 eV

  energy  without entropy=     -461.35391026  energy(sigma->0) =     -461.47774717
 
 d Force = 0.1497780E-01[-0.455E-02, 0.345E-01]  d Energy = 0.1502059E-01-0.428E-04
 d Force = 0.1506276E-03[-0.422E-01, 0.425E-01]  d Ewald  = 0.1547609E-03-0.413E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.601584  see above
  kinetic energy EKIN   =        10.314683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.47 K)
  nose potential ES     =       -10.080461
  nose kinetic   EPS    =         0.013340
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354022 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5654
    FEWALD:  cpu time    0.0235: real time    0.0274

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        803.09        794.80

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.7917: real time    6.1657


--------------------------------------- Iteration   2746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5762: real time    1.5767
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7510: real time    1.7927

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1054154E-01  (-0.9291145E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0594563 magnetization 

  free energy =  -0.461612125631E+03  energy without entropy=  -0.461363979139E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0698: real time    1.0702
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0066: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7887650E-05  (-0.7858123E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0594568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.5812

  free energy =  -0.461612133519E+03  energy without entropy=  -0.461363987621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1068
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9079: real time    0.9084
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0331: real time    1.0447

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6569326E-07  (-0.1400068E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0594568 magnetization 

  free energy =  -0.461612133585E+03  energy without entropy=  -0.461363988807E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3333: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2957
    FORHAR:  cpu time    0.2266: real time    0.2289
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.00132  -626.28230  -627.27027    -0.42837    -1.16190    -0.08215
  Hartree     3.63525     4.81316     4.64659     0.05036     0.05763     0.01199
  E(xc)    -439.42454  -439.42807  -439.42551    -0.03070     0.01406     0.03549
  Local      25.49169    22.34409    23.18982    -0.55857     0.09413     0.50250
  n-local   376.61621   376.61621   376.61621     0.00000     0.00000     0.00000
  augment    17.13491    17.13491    17.13491     0.00000     0.00000     0.00000
  Kinetic   620.72470   621.72002   620.81386     0.81533    -0.41421    -1.04042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.26541     9.00652     7.79412    -0.15195    -1.41029    -0.57259
  in kB       2.28133     2.82804     2.44735    -0.04771    -0.44283    -0.17979
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.67 kB
  Total+kin.     4.418       4.832       4.765       0.211      -0.575      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61213358 eV

  energy  without entropy=     -461.36398881  energy(sigma->0) =     -461.48806120
 
 d Force = 0.1054172E-01[-0.888E-02, 0.300E-01]  d Energy = 0.1054951E-01-0.779E-05
 d Force =-0.1582736E-01[-0.580E-01, 0.263E-01]  d Ewald  =-0.1582274E-01-0.462E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2841


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0144

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.612134  see above
  kinetic energy EKIN   =        10.232286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.91 K)
  nose potential ES     =        -9.992640
  nose kinetic   EPS    =         0.018928
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353560 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5937
    FEWALD:  cpu time    0.0238: real time    0.0259

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        803.05        794.61

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0328: real time    6.5366


--------------------------------------- Iteration   2747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1351
    SETDIJ:  cpu time    0.0260: real time    0.0285
     EDDAV:  cpu time    1.5147: real time    1.5217
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0612
    MIXING:  cpu time    0.0044: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.6904: real time    1.7637

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.6273915E-02  (-0.8660387E-04)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0594686 magnetization 

  free energy =  -0.461618407434E+03  energy without entropy=  -0.461369714176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1540
    SETDIJ:  cpu time    0.0264: real time    0.0284
     EDDAV:  cpu time    1.0604: real time    1.0630
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2343: real time    1.3062

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5183071E-05  (-0.5175896E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0594680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  0.7587

  free energy =  -0.461618412618E+03  energy without entropy=  -0.461369723869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1275
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9298: real time    0.9302
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0506: real time    1.0870

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9210908E-08  (-0.1040520E-06)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0594680 magnetization 

  free energy =  -0.461618412627E+03  energy without entropy=  -0.461369721999E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3336: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2261: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.05575  -626.20230  -627.26436    -0.44540    -1.17996    -0.08569
  Hartree     3.64872     4.79061     4.69039     0.08796     0.04927     0.02700
  E(xc)    -439.42575  -439.42992  -439.43090    -0.03192     0.01554     0.03417
  Local      25.48210    22.34467    23.12669    -0.68600     0.10534     0.45584
  n-local   376.61103   376.61103   376.61103     0.00000     0.00000     0.00000
  augment    17.13494    17.13494    17.13494     0.00000     0.00000     0.00000
  Kinetic   620.74398   621.67327   620.85154     0.81685    -0.47179    -1.01042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.22778     9.01080     7.80784    -0.25851    -1.48160    -0.57910
  in kB       2.26952     2.82939     2.45166    -0.08117    -0.46522    -0.18184
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.65 kB
  Total+kin.     4.383       4.826       4.742       0.189      -0.589      -0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61841263 eV

  energy  without entropy=     -461.36972200  energy(sigma->0) =     -461.49406731
 
 d Force = 0.6243474E-02[-0.130E-01, 0.255E-01]  d Energy = 0.6279042E-02-0.356E-04
 d Force =-0.3146075E-01[-0.733E-01, 0.104E-01]  d Ewald  =-0.3145620E-01-0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2422


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.618413  see above
  kinetic energy EKIN   =        10.131547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.78 K)
  nose potential ES     =        -9.890597
  nose kinetic   EPS    =         0.024454
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353009 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.6399
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.05        794.49

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    5.9499: real time    6.5869


--------------------------------------- Iteration   2748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1244
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.4932: real time    1.4943
       DOS:  cpu time    0.0025: real time    0.0100
    CHARGE:  cpu time    0.0581: real time    0.0644
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6686: real time    1.7266

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.2130201E-02  (-0.8529274E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0594987 magnetization 

  free energy =  -0.461620542818E+03  energy without entropy=  -0.461371241435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0595: real time    1.0603
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2787

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5528724E-05  (-0.5499810E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0595053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6007
  0.6007

  free energy =  -0.461620548347E+03  energy without entropy=  -0.461371247112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8552: real time    0.8558
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9786: real time    1.0042

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3346349E-07  (-0.1053621E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0595053 magnetization 

  free energy =  -0.461620548381E+03  energy without entropy=  -0.461371248447E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -629.09216  -626.12239  -627.26143    -0.46253    -1.19111    -0.08782
  Hartree     3.66659     4.76983     4.73839     0.12188     0.04237     0.03954
  E(xc)    -439.42900  -439.43472  -439.43722    -0.03306     0.01706     0.03262
  Local      25.45744    22.34186    23.05209    -0.80111     0.11361     0.40993
  n-local   376.61596   376.61596   376.61596     0.00000     0.00000     0.00000
  augment    17.13519    17.13519    17.13519     0.00000     0.00000     0.00000
  Kinetic   620.76455   621.62424   620.90515     0.81548    -0.52985    -0.97285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20706     9.01848     7.83663    -0.35934    -1.54791    -0.57859
  in kB       2.26301     2.83180     2.46070    -0.11283    -0.48604    -0.18168
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.63 kB
  Total+kin.     4.349       4.817       4.720       0.167      -0.602      -0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62054838 eV

  energy  without entropy=     -461.37124845  energy(sigma->0) =     -461.49589841
 
 d Force = 0.2117787E-02[-0.170E-01, 0.213E-01]  d Energy = 0.2135754E-02-0.180E-04
 d Force =-0.4644765E-01[-0.879E-01,-0.495E-02]  d Ewald  =-0.4644279E-01-0.486E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2381


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.620548  see above
  kinetic energy EKIN   =        10.015678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.18 K)
  nose potential ES     =        -9.776816
  nose kinetic   EPS    =         0.029345
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352341 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6082
    FEWALD:  cpu time    0.0236: real time    0.0243

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        803.71        794.96

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.8694: real time    6.3806


--------------------------------------- Iteration   2749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1269
    SETDIJ:  cpu time    0.0265: real time    0.0278
     EDDAV:  cpu time    1.5964: real time    1.5979
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7721: real time    1.8227

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1826090E-02  (-0.9288002E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0595648 magnetization 

  free energy =  -0.461618722257E+03  energy without entropy=  -0.461368756237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0277
     EDDAV:  cpu time    1.0705: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2904

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1129796E-04  (-0.1127405E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0595781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6508
  0.6508

  free energy =  -0.461618733555E+03  energy without entropy=  -0.461368773592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1235
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.9566: real time    0.9571
       DOS:  cpu time    0.0023: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.0669: real time    1.1202

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1016560E-06  (-0.1896083E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0595781 magnetization 

  free energy =  -0.461618733657E+03  energy without entropy=  -0.461368770387E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3380
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2983
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.11084  -626.04366  -627.26095    -0.47967    -1.19533    -0.08845
  Hartree     3.68962     4.74916     4.79026     0.15192     0.03691     0.04978
  E(xc)    -439.43424  -439.44239  -439.44389    -0.03402     0.01856     0.03082
  Local      25.41695    22.33856    22.96621    -0.90309     0.11912     0.36473
  n-local   376.63016   376.63016   376.63016     0.00000     0.00000     0.00000
  augment    17.13574    17.13574    17.13574     0.00000     0.00000     0.00000
  Kinetic   620.78676   621.57221   620.97436     0.81103    -0.58753    -0.92809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20266     9.02828     7.88039    -0.45384    -1.60827    -0.57120
  in kB       2.26163     2.83488     2.47444    -0.14250    -0.50500    -0.17936
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.61 kB
  Total+kin.     4.319       4.807       4.699       0.145      -0.614      -0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61873366 eV

  energy  without entropy=     -461.36877039  energy(sigma->0) =     -461.49375202
 
 d Force =-0.1794063E-02[-0.208E-01, 0.172E-01]  d Energy =-0.1814724E-02 0.207E-04
 d Force =-0.6052269E-01[-0.102E+00,-0.195E-01]  d Ewald  =-0.6051790E-01-0.479E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2503


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.618734  see above
  kinetic energy EKIN   =         9.888251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.22 K)
  nose potential ES     =        -9.654156
  nose kinetic   EPS    =         0.033079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351558 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6048
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        803.79        794.26

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0604: real time    6.6651


--------------------------------------- Iteration   2750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1308
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5468: real time    1.5480
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0596: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7226: real time    1.7763

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5425386E-02  (-0.8717723E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0596758 magnetization 

  free energy =  -0.461613308169E+03  energy without entropy=  -0.461362642714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0592: real time    1.0597
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2338: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6515063E-05  (-0.6521932E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0596869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013

  free energy =  -0.461613314684E+03  energy without entropy=  -0.461362646929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1521: real time    0.1667
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8966: real time    0.8973
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0770: real time    1.0944

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4111052E-07  (-0.1081656E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0596869 magnetization 

  free energy =  -0.461613314725E+03  energy without entropy=  -0.461362649149E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.11232  -625.96728  -627.26241    -0.49668    -1.19269    -0.08758
  Hartree     3.71659     4.72992     4.84595     0.17796     0.03268     0.05768
  E(xc)    -439.44113  -439.45261  -439.45061    -0.03479     0.02003     0.02876
  Local      25.36219    22.33423    22.86939    -0.99151     0.12240     0.32048
  n-local   376.64174   376.64174   376.64174     0.00000     0.00000     0.00000
  augment    17.13657    17.13657    17.13657     0.00000     0.00000     0.00000
  Kinetic   620.81079   621.51811   621.05708     0.80361    -0.64454    -0.87613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20295     9.02919     7.92622    -0.54140    -1.66213    -0.55679
  in kB       2.26172     2.83516     2.48883    -0.17000    -0.52191    -0.17483
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.59 kB
  Total+kin.     4.289       4.791       4.676       0.123      -0.624      -0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61331473 eV

  energy  without entropy=     -461.36264915  energy(sigma->0) =     -461.48798194
 
 d Force =-0.5403636E-02[-0.242E-01, 0.134E-01]  d Energy =-0.5418932E-02 0.153E-04
 d Force =-0.7346410E-01[-0.114E+00,-0.329E-01]  d Ewald  =-0.7345877E-01-0.533E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2673


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.613315  see above
  kinetic energy EKIN   =         9.753095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.02 K)
  nose potential ES     =        -9.525760
  nose kinetic   EPS    =         0.035252
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350727 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.6151
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        804.06        794.77

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0269: real time    6.6273


--------------------------------------- Iteration   2751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1281
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.5042: real time    1.5044
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6810: real time    1.7296

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.8617516E-02  (-0.8331749E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0598100 magnetization 

  free energy =  -0.461604697168E+03  energy without entropy=  -0.461353298205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0709: real time    1.0713
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2875

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6185320E-05  (-0.6129535E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0598246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5663
  0.5663

  free energy =  -0.461604703353E+03  energy without entropy=  -0.461353309938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8959: real time    0.8965
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0240: real time    1.0473

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.8203642E-09  (-0.1255218E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0598246 magnetization 

  free energy =  -0.461604703354E+03  energy without entropy=  -0.461353305998E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.09728  -625.89441  -627.26523    -0.51342    -1.18332    -0.08524
  Hartree     3.74848     4.71026     4.90475     0.19992     0.02953     0.06345
  E(xc)    -439.44910  -439.46464  -439.45746    -0.03532     0.02139     0.02644
  Local      25.29244    22.33195    22.76249    -1.06594     0.12380     0.27717
  n-local   376.65974   376.65974   376.65974     0.00000     0.00000     0.00000
  augment    17.13766    17.13766    17.13766     0.00000     0.00000     0.00000
  Kinetic   620.83671   621.46148   621.15234     0.79312    -0.70008    -0.81747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.21716     9.03054     7.98279    -0.62164    -1.70868    -0.53564
  in kB       2.26619     2.83558     2.50659    -0.19519    -0.53652    -0.16819
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.56 kB
  Total+kin.     4.263       4.774       4.656       0.102      -0.633      -0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60470335 eV

  energy  without entropy=     -461.35330600  energy(sigma->0) =     -461.47900468
 
 d Force =-0.8602708E-02[-0.271E-01, 0.993E-02]  d Energy =-0.8611371E-02 0.866E-05
 d Force =-0.8508481E-01[-0.125E+00,-0.451E-01]  d Ewald  =-0.8507952E-01-0.529E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2516


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.604703  see above
  kinetic energy EKIN   =         9.614174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.71 K)
  nose potential ES     =        -9.394963
  nose kinetic   EPS    =         0.035621
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349871 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6490
    FEWALD:  cpu time    0.0236: real time    0.0241

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        803.79        795.51

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9566: real time    6.5076


--------------------------------------- Iteration   2752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1243
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5650: real time    1.5656
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7421: real time    1.7911

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1132753E-01  (-0.8515191E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0599773 magnetization 

  free energy =  -0.461593375819E+03  energy without entropy=  -0.461341233991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0354: real time    1.0358
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0048: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2236: real time    1.2419

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8283312E-05  (-0.8292175E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0599840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7397
  0.7397

  free energy =  -0.461593384102E+03  energy without entropy=  -0.461341237317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9213: real time    0.9219
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0385: real time    1.0685

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6897562E-07  (-0.1348998E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0599840 magnetization 

  free energy =  -0.461593384171E+03  energy without entropy=  -0.461341240938E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3359
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2957: real time    0.2962
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.06659  -625.82620  -627.26887    -0.52976    -1.16745    -0.08153
  Hartree     3.78392     4.69139     4.96646     0.21778     0.02736     0.06712
  E(xc)    -439.45751  -439.47767  -439.46467    -0.03561     0.02266     0.02386
  Local      25.20965    22.33119    22.64629    -1.12629     0.12376     0.23509
  n-local   376.69405   376.69405   376.69405     0.00000     0.00000     0.00000
  augment    17.13891    17.13891    17.13891     0.00000     0.00000     0.00000
  Kinetic   620.86408   621.40349   621.25752     0.77969    -0.75388    -0.75225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.25502     9.04366     8.05818    -0.69418    -1.74754    -0.50771
  in kB       2.27807     2.83970     2.53026    -0.21797    -0.54873    -0.15942
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.55 kB
  Total+kin.     4.244       4.760       4.641       0.082      -0.640      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59338417 eV

  energy  without entropy=     -461.34124094  energy(sigma->0) =     -461.46731255
 
 d Force =-0.1130196E-01[-0.296E-01, 0.699E-02]  d Energy =-0.1131918E-01 0.172E-04
 d Force =-0.9525834E-01[-0.135E+00,-0.559E-01]  d Ewald  =-0.9525303E-01-0.531E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2654


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.593384  see above
  kinetic energy EKIN   =         9.475443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.40 K)
  nose potential ES     =        -9.265193
  nose kinetic   EPS    =         0.034133
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349001 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.6142
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        803.40        795.98

    ORTHCH:  cpu time    0.1025: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9957: real time    6.5321


--------------------------------------- Iteration   2753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5086: real time    1.5091
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6854: real time    1.7262

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1353175E-01  (-0.7978926E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601421 magnetization 

  free energy =  -0.461579852357E+03  energy without entropy=  -0.461326957258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1220
    SETDIJ:  cpu time    0.0260: real time    0.0422
     EDDAV:  cpu time    1.0717: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.3062

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6306931E-05  (-0.6276081E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.461579858664E+03  energy without entropy=  -0.461326966654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1176
    SETDIJ:  cpu time    0.0266: real time    0.0277
     EDDAV:  cpu time    0.9064: real time    0.9069
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0327: real time    1.0562

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1395620E-07  (-0.1217939E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601534 magnetization 

  free energy =  -0.461579858678E+03  energy without entropy=  -0.461326962955E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.02124  -625.76375  -627.27279    -0.54555    -1.14537    -0.07663
  Hartree     3.82359     4.67165     5.03052     0.23148     0.02605     0.06882
  E(xc)    -439.46575  -439.49091  -439.47253    -0.03567     0.02384     0.02108
  Local      25.11363    22.33475    22.52163    -1.17245     0.12254     0.19450
  n-local   376.72510   376.72510   376.72510     0.00000     0.00000     0.00000
  augment    17.14025    17.14025    17.14025     0.00000     0.00000     0.00000
  Kinetic   620.89297   621.34362   621.37135     0.76331    -0.80531    -0.68113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.29706     9.04922     8.13205    -0.75887    -1.77825    -0.47336
  in kB       2.29127     2.84145     2.55346    -0.23828    -0.55837    -0.14863
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.53 kB
  Total+kin.     4.228       4.742       4.626       0.063      -0.646      -0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57985868 eV

  energy  without entropy=     -461.32696296  energy(sigma->0) =     -461.45341082
 
 d Force =-0.1353607E-01[-0.316E-01, 0.455E-02]  d Energy =-0.1352549E-01-0.106E-04
 d Force =-0.1039022E+00[-0.143E+00,-0.651E-01]  d Ewald  =-0.1038966E+00-0.561E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2434


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.579859  see above
  kinetic energy EKIN   =         9.340623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.21 K)
  nose potential ES     =        -9.139872
  nose kinetic   EPS    =         0.030934
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348174 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6141
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        804.34        796.13

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9706: real time    6.4729


--------------------------------------- Iteration   2754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1248
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5700: real time    1.5706
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7925

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1529425E-01  (-0.7649245E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603172 magnetization 

  free energy =  -0.461564564410E+03  energy without entropy=  -0.461310924371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1248
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0727: real time    1.0734
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2923

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7415840E-05  (-0.7388931E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  0.6324

  free energy =  -0.461564571826E+03  energy without entropy=  -0.461310927253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0782: real time    1.0793
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.2027: real time    1.2253

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4233334E-07  (-0.1490319E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0603311 magnetization 

  free energy =  -0.461564571868E+03  energy without entropy=  -0.461310930923E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.96228  -625.70808  -627.27645    -0.56067    -1.11747    -0.07075
  Hartree     3.86614     4.65210     5.09686     0.24115     0.02548     0.06859
  E(xc)    -439.47343  -439.50387  -439.48129    -0.03552     0.02496     0.01813
  Local      25.00655    22.34226    22.38914    -1.20467     0.12056     0.15579
  n-local   376.75710   376.75710   376.75710     0.00000     0.00000     0.00000
  augment    17.14167    17.14167    17.14167     0.00000     0.00000     0.00000
  Kinetic   620.92307   621.28296   621.49133     0.74418    -0.85428    -0.60446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34733     9.05265     8.20686    -0.81554    -1.80075    -0.43269
  in kB       2.30706     2.84253     2.57695    -0.25608    -0.56543    -0.13586
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.52 kB
  Total+kin.     4.216       4.725       4.612       0.044      -0.649      -0.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56457187 eV

  energy  without entropy=     -461.31093092  energy(sigma->0) =     -461.43775140
 
 d Force =-0.1529471E-01[-0.331E-01, 0.255E-02]  d Energy =-0.1528681E-01-0.790E-05
 d Force =-0.1109730E+00[-0.149E+00,-0.728E-01]  d Ewald  =-0.1109676E+00-0.540E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2363


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.564572  see above
  kinetic energy EKIN   =         9.213167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.25 K)
  nose potential ES     =        -9.022329
  nose kinetic   EPS    =         0.026349
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347385 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5919
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        804.77        795.86

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1932: real time    6.6759


--------------------------------------- Iteration   2755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1338
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5992: real time    1.6025
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7751: real time    1.8331

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1659931E-01  (-0.7724855E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604963 magnetization 

  free energy =  -0.461547972515E+03  energy without entropy=  -0.461293596419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0276
     EDDAV:  cpu time    1.0725: real time    1.0731
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2891

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8825662E-05  (-0.8821034E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0605125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7306
  0.7306

  free energy =  -0.461547981340E+03  energy without entropy=  -0.461293611276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1515: real time    0.1654
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8982: real time    0.8985
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0783: real time    1.0934

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.7371182E-07  (-0.1403054E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0605125 magnetization 

  free energy =  -0.461547981414E+03  energy without entropy=  -0.461293607177E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3337: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.89083  -625.66013  -627.27937    -0.57503    -1.08416    -0.06419
  Hartree     3.91215     4.63094     5.16500     0.24667     0.02551     0.06639
  E(xc)    -439.48043  -439.51632  -439.49124    -0.03519     0.02603     0.01508
  Local      24.88859    22.35660    22.24950    -1.22293     0.11806     0.11954
  n-local   376.79204   376.79204   376.79204     0.00000     0.00000     0.00000
  augment    17.14311    17.14311    17.14311     0.00000     0.00000     0.00000
  Kinetic   620.95423   621.22126   621.61623     0.72230    -0.90020    -0.52297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40738     9.05601     8.28378    -0.86418    -1.81476    -0.38615
  in kB       2.32591     2.84358     2.60110    -0.27135    -0.56983    -0.12125
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.51 kB
  Total+kin.     4.210       4.708       4.602       0.027      -0.651      -0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54798141 eV

  energy  without entropy=     -461.29360718  energy(sigma->0) =     -461.42079430
 
 d Force =-0.1660448E-01[-0.343E-01, 0.106E-02]  d Energy =-0.1659045E-01-0.140E-04
 d Force =-0.1164792E+00[-0.154E+00,-0.789E-01]  d Ewald  =-0.1164742E+00-0.494E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2297


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.547981  see above
  kinetic energy EKIN   =         9.096176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.61 K)
  nose potential ES     =        -8.915709
  nose kinetic   EPS    =         0.020853
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346662 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6433
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        805.12        795.59

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.2248: real time    6.8020


--------------------------------------- Iteration   2756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4908: real time    1.4913
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6663: real time    1.7099

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1756542E-01  (-0.6953350E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0606858 magnetization 

  free energy =  -0.461530415920E+03  energy without entropy=  -0.461275334526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1240
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0482: real time    1.0487
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2672

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4380745E-05  (-0.4339738E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0607002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5865
  0.5865

  free energy =  -0.461530420301E+03  energy without entropy=  -0.461275332261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1079: real time    0.1268
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9072: real time    0.9083
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0435: real time    1.0645

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1713397E-07  (-0.9827828E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0607002 magnetization 

  free energy =  -0.461530420284E+03  energy without entropy=  -0.461275337167E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3334: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -628.80803  -625.62074  -627.28110    -0.58853    -1.04594    -0.05729
  Hartree     3.96015     4.60943     5.23472     0.24820     0.02595     0.06239
  E(xc)    -439.48695  -439.52814  -439.50252    -0.03472     0.02704     0.01194
  Local      24.76216    22.37711    22.10343    -1.22766     0.11556     0.08607
  n-local   376.82823   376.82823   376.82823     0.00000     0.00000     0.00000
  augment    17.14461    17.14461    17.14461     0.00000     0.00000     0.00000
  Kinetic   620.98615   621.15940   621.74386     0.69790    -0.94305    -0.43716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47483     9.05841     8.35975    -0.90482    -1.82044    -0.33404
  in kB       2.34709     2.84434     2.62496    -0.28411    -0.57162    -0.10489
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.50 kB
  Total+kin.     4.209       4.693       4.595       0.011      -0.651      -0.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53042028 eV

  energy  without entropy=     -461.27533717  energy(sigma->0) =     -461.40287873
 
 d Force =-0.1755447E-01[-0.351E-01,-0.321E-04]  d Energy =-0.1756113E-01 0.666E-05
 d Force =-0.1204660E+00[-0.157E+00,-0.835E-01]  d Ewald  =-0.1204606E+00-0.537E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.530420  see above
  kinetic energy EKIN   =         8.992308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.39 K)
  nose potential ES     =        -8.822899
  nose kinetic   EPS    =         0.015016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345995 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.6209
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6406.45 KBytes
  max/ min on nodes  :        805.39        795.86

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9378: real time    6.3965


--------------------------------------- Iteration   2757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1262
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.6074: real time    1.6079
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7839: real time    1.8303

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1806159E-01  (-0.7370199E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608693 magnetization 

  free energy =  -0.461512358713E+03  energy without entropy=  -0.461256593963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2982: real time    0.3140
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0368: real time    1.0371
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.4288: real time    1.4466

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6462715E-05  (-0.6470572E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  0.8150

  free energy =  -0.461512365176E+03  energy without entropy=  -0.461256605215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2833: real time    0.2921
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8567: real time    0.8583
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1683: real time    1.1811

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2604293E-07  (-0.1102069E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0608806 magnetization 

  free energy =  -0.461512365202E+03  energy without entropy=  -0.461256600572E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2262: real time    0.2266
    MIXING:  cpu time    0.0051: real time    0.0051
    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    32.08851    32.08851    32.08851
  Ewald    -628.71503  -625.59064  -627.28122    -0.60114    -1.00336    -0.05044
  Hartree     4.01105     4.58571     5.30533     0.24587     0.02674     0.05659
  E(xc)    -439.49342  -439.53913  -439.51513    -0.03415     0.02795     0.00876
  Local      24.62731    22.40649    21.95186    -1.21929     0.11328     0.05597
  n-local   376.86855   376.86855   376.86855     0.00000     0.00000     0.00000
  augment    17.14606    17.14606    17.14606     0.00000     0.00000     0.00000
  Kinetic   621.01813   621.09710   621.87315     0.67106    -0.98242    -0.34782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.55115     9.06265     8.43711    -0.93766    -1.81780    -0.27694
  in kB       2.37106     2.84567     2.64925    -0.29442    -0.57079    -0.08696
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.50 kB
  Total+kin.     4.214       4.680       4.591      -0.003      -0.648      -0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51236520 eV

  energy  without entropy=     -461.25660057  energy(sigma->0) =     -461.38448289
 
 d Force =-0.1811084E-01[-0.354E-01,-0.784E-03]  d Energy =-0.1805508E-01-0.558E-04
 d Force =-0.1229921E+00[-0.159E+00,-0.865E-01]  d Ewald  =-0.1229870E+00-0.514E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.512365  see above
  kinetic energy EKIN   =         8.903888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.64 K)
  nose potential ES     =        -8.746463
  nose kinetic   EPS    =         0.009456
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345484 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.6259
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        805.16        796.37

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.3736: real time    6.8080


--------------------------------------- Iteration   2758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5007: real time    1.5011
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6759: real time    1.7146

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1828400E-01  (-0.7249620E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610461 magnetization 

  free energy =  -0.461494081176E+03  energy without entropy=  -0.461237675535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0537: real time    1.0540
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2674

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.4045055E-05  (-0.4021593E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.461494085221E+03  energy without entropy=  -0.461237673430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9084: real time    0.9088
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0341: real time    1.0545

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1581566E-07  (-0.7857675E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610571 magnetization 

  free energy =  -0.461494085205E+03  energy without entropy=  -0.461237678286E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.61294  -625.57044  -627.27938    -0.61283    -0.95698    -0.04410
  Hartree     4.06319     4.56148     5.37695     0.23972     0.02780     0.04895
  E(xc)    -439.50031  -439.54893  -439.52875    -0.03347     0.02878     0.00558
  Local      24.48681    22.44331    21.79506    -1.19820     0.11159     0.02987
  n-local   376.89778   376.89778   376.89778     0.00000     0.00000     0.00000
  augment    17.14746    17.14746    17.14746     0.00000     0.00000     0.00000
  Kinetic   621.04960   621.03546   622.00244     0.64205    -1.01851    -0.25558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62010     9.05462     8.50006    -0.96273    -1.80732    -0.21528
  in kB       2.39271     2.84315     2.66902    -0.30230    -0.56750    -0.06760
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.49 kB
  Total+kin.     4.221       4.665       4.588      -0.017      -0.645      -0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49408521 eV

  energy  without entropy=     -461.23767829  energy(sigma->0) =     -461.36588175
 
 d Force =-0.1830190E-01[-0.355E-01,-0.107E-02]  d Energy =-0.1828000E-01-0.219E-04
 d Force =-0.1241304E+00[-0.160E+00,-0.881E-01]  d Ewald  =-0.1241257E+00-0.467E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.494085  see above
  kinetic energy EKIN   =         8.832846
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.43 K)
  nose potential ES     =        -8.688584
  nose kinetic   EPS    =         0.004775
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345048 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6208
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        805.70        796.60

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9435: real time    6.3947


--------------------------------------- Iteration   2759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4348: real time    1.4350
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6104: real time    1.6511

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1819426E-01  (-0.7151825E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0612208 magnetization 

  free energy =  -0.461475890959E+03  energy without entropy=  -0.461218881669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0273
     EDDAV:  cpu time    1.0596: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2719

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3431887E-05  (-0.3422278E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0612299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  0.7781

  free energy =  -0.461475894391E+03  energy without entropy=  -0.461218889775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1070: real time    0.1252
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.8211: real time    0.8213
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9569: real time    0.9763

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.5024049E-08  (-0.6437008E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0612299 magnetization 

  free energy =  -0.461475894396E+03  energy without entropy=  -0.461218885674E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3332: real time    0.3367
    STRESS:  cpu time    0.1238: real time    0.1237
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.50288  -625.56062  -627.27526    -0.62363    -0.90744    -0.03874
  Hartree     4.11752     4.53451     5.44885     0.22984     0.02904     0.03955
  E(xc)    -439.50800  -439.55710  -439.54290    -0.03266     0.02954     0.00242
  Local      24.34078    22.49038    21.63396    -1.16473     0.11062     0.00835
  n-local   376.94316   376.94316   376.94316     0.00000     0.00000     0.00000
  augment    17.14883    17.14883    17.14883     0.00000     0.00000     0.00000
  Kinetic   621.07985   620.97430   622.13096     0.61097    -1.05094    -0.16134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.70776     9.06197     8.57610    -0.98021    -1.78918    -0.14977
  in kB       2.42023     2.84546     2.69289    -0.30779    -0.56180    -0.04703
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.50 kB
  Total+kin.     4.238       4.658       4.593      -0.028      -0.639      -0.017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47589440 eV

  energy  without entropy=     -461.21888567  energy(sigma->0) =     -461.34739003
 
 d Force =-0.1821474E-01[-0.353E-01,-0.108E-02]  d Energy =-0.1819081E-01-0.239E-04
 d Force =-0.1239934E+00[-0.160E+00,-0.883E-01]  d Ewald  =-0.1239888E+00-0.457E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.475894  see above
  kinetic energy EKIN   =         8.780675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.81 K)
  nose potential ES     =        -8.651015
  nose kinetic   EPS    =         0.001502
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344733 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3756: real time    0.5886
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6406.41 KBytes
  max/ min on nodes  :        804.61        796.60

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.7900: real time    6.2064


--------------------------------------- Iteration   2760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1233
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4253: real time    1.4262
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6011: real time    1.6453

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.1780135E-01  (-0.7043132E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613913 magnetization 

  free energy =  -0.461458093037E+03  energy without entropy=  -0.461200533999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1373: real time    0.1530
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0580: real time    1.0587
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2882: real time    1.3060

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3390571E-05  (-0.3377945E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.7070

  free energy =  -0.461458096427E+03  energy without entropy=  -0.461200531452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1198: real time    0.1385
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8390: real time    0.8394
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9871: real time    1.0060

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1468243E-07  (-0.7533436E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0613973 magnetization 

  free energy =  -0.461458096412E+03  energy without entropy=  -0.461200536020E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.38591  -625.56156  -627.26861    -0.63361    -0.85538    -0.03490
  Hartree     4.17246     4.50651     5.52122     0.21636     0.03036     0.02833
  E(xc)    -439.51667  -439.56341  -439.55691    -0.03169     0.03024    -0.00072
  Local      24.19189    22.54609    21.46869    -1.11942     0.11071    -0.00786
  n-local   376.98508   376.98508   376.98508     0.00000     0.00000     0.00000
  augment    17.15016    17.15016    17.15016     0.00000     0.00000     0.00000
  Kinetic   621.10846   620.91442   622.25716     0.57809    -1.07989    -0.06580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79396     9.06580     8.64530    -0.99028    -1.76395    -0.08096
  in kB       2.44730     2.84666     2.71462    -0.31095    -0.55388    -0.02542
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.50 kB
  Total+kin.     4.259       4.653       4.601      -0.039      -0.632       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45809641 eV

  energy  without entropy=     -461.20053602  energy(sigma->0) =     -461.32931622
 
 d Force =-0.1779316E-01[-0.348E-01,-0.788E-03]  d Energy =-0.1779798E-01 0.483E-05
 d Force =-0.1226888E+00[-0.158E+00,-0.874E-01]  d Ewald  =-0.1226842E+00-0.459E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1412: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.458096  see above
  kinetic energy EKIN   =         8.748576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.81 K)
  nose potential ES     =        -8.635045
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344517 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3743: real time    0.5431
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        804.02        797.38

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.8512: real time    6.1954


--------------------------------------- Iteration   2761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4081: real time    1.4083
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.5838: real time    1.6250

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.1710921E-01  (-0.6817049E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0615506 magnetization 

  free energy =  -0.461440987214E+03  energy without entropy=  -0.461182923494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1015
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0566: real time    1.0570
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2419: real time    1.2530

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3855635E-05  (-0.3852933E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0615525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  0.6992

  free energy =  -0.461440991069E+03  energy without entropy=  -0.461182932294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1107: real time    0.1808
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8335: real time    0.8337
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9724: real time    1.0440

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1759554E-07  (-0.7217876E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0615525 magnetization 

  free energy =  -0.461440991087E+03  energy without entropy=  -0.461182927961E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.26305  -625.57346  -627.25922    -0.64289    -0.80149    -0.03312
  Hartree     4.22867     4.47556     5.59345     0.19936     0.03169     0.01526
  E(xc)    -439.52622  -439.56795  -439.57010    -0.03058     0.03091    -0.00383
  Local      24.04049    22.61266    21.30003    -1.06266     0.11193    -0.01804
  n-local   377.01462   377.01462   377.01462     0.00000     0.00000     0.00000
  augment    17.15139    17.15139    17.15139     0.00000     0.00000     0.00000
  Kinetic   621.13474   620.85544   622.38054     0.54356    -1.10507     0.03004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86915     9.05676     8.69920    -0.99320    -1.73203    -0.00970
  in kB       2.47091     2.84382     2.73155    -0.31187    -0.54386    -0.00305
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.51 kB
  Total+kin.     4.281       4.646       4.609      -0.047      -0.624       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44099109 eV

  energy  without entropy=     -461.18292796  energy(sigma->0) =     -461.31195952
 
 d Force =-0.1710903E-01[-0.341E-01,-0.125E-03]  d Energy =-0.1710533E-01-0.371E-05
 d Force =-0.1203482E+00[-0.155E+00,-0.853E-01]  d Ewald  =-0.1203443E+00-0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1920


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.440991  see above
  kinetic energy EKIN   =         8.737351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.46 K)
  nose potential ES     =        -8.641466
  nose kinetic   EPS    =         0.000661
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344445 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.7704
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        803.95        797.34

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.7902: real time    6.3905


--------------------------------------- Iteration   2762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4580: real time    1.4582
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6338: real time    1.6710

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.1623725E-01  (-0.6489234E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0616961 magnetization 

  free energy =  -0.461424753817E+03  energy without entropy=  -0.461166245321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1262
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.1059: real time    1.1062
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2999: real time    1.3253

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.3450254E-05  (-0.3450088E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0616967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  0.7258

  free energy =  -0.461424757268E+03  energy without entropy=  -0.461166242818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8427: real time    0.8429
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9671: real time    0.9891

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4657522E-08  (-0.6657912E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0616967 magnetization 

  free energy =  -0.461424757272E+03  energy without entropy=  -0.461166246593E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1244
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2277: real time    0.2282
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.13525  -625.59643  -627.24695    -0.65163    -0.74645    -0.03395
  Hartree     4.28505     4.44332     5.66566     0.17894     0.03304     0.00038
  E(xc)    -439.53631  -439.57119  -439.58180    -0.02935     0.03154    -0.00690
  Local      23.88861    22.68848    21.12811    -0.99491     0.11435    -0.02162
  n-local   377.04915   377.04915   377.04915     0.00000     0.00000     0.00000
  augment    17.15255    17.15255    17.15255     0.00000     0.00000     0.00000
  Kinetic   621.15848   620.79785   622.49991     0.50772    -1.12666     0.12537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.95078     9.05222     8.75512    -0.98923    -1.69418     0.06329
  in kB       2.49654     2.84239     2.74910    -0.31062    -0.53197     0.01987
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.53 kB
  Total+kin.     4.310       4.645       4.623      -0.055      -0.614       0.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42475727 eV

  energy  without entropy=     -461.16624659  energy(sigma->0) =     -461.29550193
 
 d Force =-0.1624979E-01[-0.332E-01, 0.711E-03]  d Energy =-0.1623381E-01-0.160E-04
 d Force =-0.1170979E+00[-0.152E+00,-0.822E-01]  d Ewald  =-0.1170943E+00-0.352E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.424757  see above
  kinetic energy EKIN   =         8.747386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.78 K)
  nose potential ES     =        -8.670554
  nose kinetic   EPS    =         0.003404
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344521 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5739
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        803.71        797.89

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8831: real time    6.2530


--------------------------------------- Iteration   2763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4261: real time    1.4264
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    1.6040: real time    1.6431

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.1516627E-01  (-0.6314012E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618281 magnetization 

  free energy =  -0.461409591002E+03  energy without entropy=  -0.461150685723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0485: real time    1.0487
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2401: real time    1.2623

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3541940E-05  (-0.3534614E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6954
  0.6954

  free energy =  -0.461409594544E+03  energy without entropy=  -0.461150692102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8145: real time    0.8147
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9424: real time    0.9581

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.3964487E-08  (-0.6887293E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0618272 magnetization 

  free energy =  -0.461409594548E+03  energy without entropy=  -0.461150689107E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.00344  -625.63043  -627.23169    -0.66007    -0.69095    -0.03798
  Hartree     4.34169     4.40829     5.73738     0.15517     0.03433    -0.01641
  E(xc)    -439.54646  -439.57379  -439.59151    -0.02801     0.03213    -0.00985
  Local      23.73708    22.77513    20.95350    -0.91657     0.11802    -0.01781
  n-local   377.09049   377.09049   377.09049     0.00000     0.00000     0.00000
  augment    17.15361    17.15361    17.15361     0.00000     0.00000     0.00000
  Kinetic   621.17918   620.74121   622.61507     0.47075    -1.14445     0.21926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04066     9.05301     8.81536    -0.97872    -1.65092     0.13721
  in kB       2.52476     2.84264     2.76802    -0.30732    -0.51839     0.04308
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.55 kB
  Total+kin.     4.346       4.648       4.644      -0.060      -0.603       0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40959455 eV

  energy  without entropy=     -461.15068911  energy(sigma->0) =     -461.28014183
 
 d Force =-0.1519508E-01[-0.321E-01, 0.175E-02]  d Energy =-0.1516272E-01-0.324E-04
 d Force =-0.1130784E+00[-0.148E+00,-0.783E-01]  d Ewald  =-0.1130750E+00-0.336E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.409595  see above
  kinetic energy EKIN   =         8.778763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.75 K)
  nose potential ES     =        -8.722063
  nose kinetic   EPS    =         0.008145
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344750 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5400
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        803.48        798.55

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.7654: real time    6.1019


--------------------------------------- Iteration   2764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5244: real time    1.5246
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7015: real time    1.7362

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1398671E-01  (-0.6486355E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619467 magnetization 

  free energy =  -0.461395607836E+03  energy without entropy=  -0.461136367390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4098: real time    0.4349
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0725: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5750: real time    1.6047

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5253219E-05  (-0.5231304E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211

  free energy =  -0.461395613090E+03  energy without entropy=  -0.461136364988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1246: real time    0.1596
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8726: real time    0.8727
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0259: real time    1.0595

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1868420E-07  (-0.9359474E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619440 magnetization 

  free energy =  -0.461395613108E+03  energy without entropy=  -0.461136369831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.86848  -625.67525  -627.21340    -0.66847    -0.63568    -0.04580
  Hartree     4.39825     4.37175     5.80864     0.12816     0.03557    -0.03509
  E(xc)    -439.55623  -439.57637  -439.59901    -0.02661     0.03267    -0.01265
  Local      23.58696    22.87110    20.77650    -0.82813     0.12297    -0.00606
  n-local   377.12803   377.12803   377.12803     0.00000     0.00000     0.00000
  augment    17.15458    17.15458    17.15458     0.00000     0.00000     0.00000
  Kinetic   621.19708   620.68568   622.72495     0.43312    -1.15863     0.31089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12871     9.04803     8.86879    -0.96192    -1.60310     0.21129
  in kB       2.55241     2.84108     2.78480    -0.30204    -0.50337     0.06635
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.57 kB
  Total+kin.     4.386       4.653       4.668      -0.065      -0.590       0.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39561311 eV

  energy  without entropy=     -461.13636983  energy(sigma->0) =     -461.26599147
 
 d Force =-0.1399997E-01[-0.310E-01, 0.299E-02]  d Energy =-0.1398144E-01-0.185E-04
 d Force =-0.1084322E+00[-0.143E+00,-0.737E-01]  d Ewald  =-0.1084292E+00-0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1928


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.395613  see above
  kinetic energy EKIN   =         8.831176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.38 K)
  nose potential ES     =        -8.795218
  nose kinetic   EPS    =         0.014558
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345097 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6953
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        803.63        797.70

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.2879: real time    6.8533


--------------------------------------- Iteration   2765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4850: real time    1.4857
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6614: real time    1.6996

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1277155E-01  (-0.6328571E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620562 magnetization 

  free energy =  -0.461382841540E+03  energy without entropy=  -0.461123314328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6157: real time    0.6859
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7793: real time    1.8487

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4139615E-05  (-0.4135857E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6880
  0.6880

  free energy =  -0.461382845680E+03  energy without entropy=  -0.461123320824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2765(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1227
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8398: real time    0.8401
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9525: real time    0.9915

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2642673E-07  (-0.7088033E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620530 magnetization 

  free energy =  -0.461382845706E+03  energy without entropy=  -0.461123318491E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.73118  -625.73056  -627.19210    -0.67718    -0.58131    -0.05798
  Hartree     4.45403     4.33302     5.87917     0.09803     0.03677    -0.05582
  E(xc)    -439.56530  -439.57914  -439.60448    -0.02515     0.03312    -0.01524
  Local      23.43986    22.97676    20.59757    -0.72999     0.12910     0.01440
  n-local   377.15941   377.15941   377.15941     0.00000     0.00000     0.00000
  augment    17.15551    17.15551    17.15551     0.00000     0.00000     0.00000
  Kinetic   621.21191   620.63098   622.82950     0.39514    -1.16905     0.39934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.21276     9.03449     8.91308    -0.93915    -1.55138     0.28470
  in kB       2.57880     2.83682     2.79870    -0.29489    -0.48713     0.08939
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.59 kB
  Total+kin.     4.430       4.658       4.695      -0.068      -0.577       0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38284571 eV

  energy  without entropy=     -461.12331849  energy(sigma->0) =     -461.25308210
 
 d Force =-0.1275877E-01[-0.298E-01, 0.433E-02]  d Energy =-0.1276740E-01 0.863E-05
 d Force =-0.1032949E+00[-0.138E+00,-0.685E-01]  d Ewald  =-0.1032920E+00-0.290E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.382846  see above
  kinetic energy EKIN   =         8.903878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.64 K)
  nose potential ES     =        -8.888725
  nose kinetic   EPS    =         0.022151
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345542 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5679
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        803.24        797.38

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.3721: real time    6.8236


--------------------------------------- Iteration   2766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4550: real time    1.4552
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6310: real time    1.6680

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.1149212E-01  (-0.6088797E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621635 magnetization 

  free energy =  -0.461371353562E+03  energy without entropy=  -0.461111598398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1147
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1059: real time    1.1061
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2961: real time    1.3141

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.3783932E-05  (-0.3762447E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009

  free energy =  -0.461371357346E+03  energy without entropy=  -0.461111598236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1775
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8727: real time    0.8729
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0447: real time    1.0794

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.3369223E-08  (-0.8351062E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0621540 magnetization 

  free energy =  -0.461371357343E+03  energy without entropy=  -0.461111601006E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0604
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.59229  -625.79589  -627.16785    -0.68656    -0.52848    -0.07507
  Hartree     4.50973     4.29256     5.94888     0.06482     0.03790    -0.07863
  E(xc)    -439.57359  -439.58195  -439.60847    -0.02360     0.03344    -0.01762
  Local      23.29568    23.09108    20.41723    -0.62257     0.13636     0.04407
  n-local   377.18759   377.18759   377.18759     0.00000     0.00000     0.00000
  augment    17.15636    17.15636    17.15636     0.00000     0.00000     0.00000
  Kinetic   621.22421   620.57703   622.92786     0.35727    -1.17581     0.48383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.29619     9.01529     8.95012    -0.91064    -1.49660     0.35657
  in kB       2.60500     2.83080     2.81033    -0.28594    -0.46993     0.11196
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.62 kB
  Total+kin.     4.478       4.664       4.724      -0.070      -0.564       0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37135734 eV

  energy  without entropy=     -461.11160101  energy(sigma->0) =     -461.24147917
 
 d Force =-0.1151330E-01[-0.287E-01, 0.568E-02]  d Energy =-0.1148836E-01-0.249E-04
 d Force =-0.9780620E-01[-0.133E+00,-0.629E-01]  d Ewald  =-0.9780346E-01-0.274E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.371357  see above
  kinetic energy EKIN   =         8.995709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.49 K)
  nose potential ES     =        -9.000788
  nose kinetic   EPS    =         0.030301
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346136 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.6197
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        802.66        797.70

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    5.9683: real time    6.6452


--------------------------------------- Iteration   2767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5603: real time    1.5606
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7360: real time    1.7755

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1019363E-01  (-0.6241781E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622545 magnetization 

  free energy =  -0.461361163720E+03  energy without entropy=  -0.461101229590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0699: real time    1.0701
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2854

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5974216E-05  (-0.5974143E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587

  free energy =  -0.461361169694E+03  energy without entropy=  -0.461101238580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8833: real time    0.8835
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0256

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5233551E-07  (-0.9650617E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0622445 magnetization 

  free energy =  -0.461361169746E+03  energy without entropy=  -0.461101236353E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.45256  -625.87061  -627.14076    -0.69704    -0.47780    -0.09761
  Hartree     4.56345     4.25095     6.01775     0.02858     0.03907    -0.10369
  E(xc)    -439.58114  -439.58443  -439.61169    -0.02195     0.03365    -0.01978
  Local      23.15727    23.21257    20.23585    -0.50624     0.14450     0.08356
  n-local   377.22199   377.22199   377.22199     0.00000     0.00000     0.00000
  augment    17.15712    17.15712    17.15712     0.00000     0.00000     0.00000
  Kinetic   621.23319   620.52397   623.02008     0.31989    -1.17893     0.56352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.38784     9.00007     8.98885    -0.87676    -1.43951     0.42600
  in kB       2.63378     2.82602     2.82250    -0.27530    -0.45201     0.13377
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.66 kB
  Total+kin.     4.533       4.674       4.759      -0.071      -0.550       0.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36116975 eV

  energy  without entropy=     -461.10123635  energy(sigma->0) =     -461.23120305
 
 d Force =-0.1019119E-01[-0.274E-01, 0.704E-02]  d Energy =-0.1018760E-01-0.359E-05
 d Force =-0.9211868E-01[-0.127E+00,-0.570E-01]  d Ewald  =-0.9211579E-01-0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.361170  see above
  kinetic energy EKIN   =         9.105194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.89 K)
  nose potential ES     =        -9.129143
  nose kinetic   EPS    =         0.038306
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346813 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.6490
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.73        798.01

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    6.0030: real time    6.4728


--------------------------------------- Iteration   2768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5231: real time    1.5233
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6986: real time    1.7396

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.8835385E-02  (-0.5834388E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0623314 magnetization 

  free energy =  -0.461352334309E+03  energy without entropy=  -0.461092276745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0838: real time    1.0840
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2916

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4840249E-05  (-0.4829382E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0623165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.461352339150E+03  energy without entropy=  -0.461092278950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8527: real time    0.8530
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9738: real time    0.9968

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1018498E-07  (-0.8673950E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0623165 magnetization 

  free energy =  -0.461352339160E+03  energy without entropy=  -0.461092280799E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.31265  -625.95393  -627.11099    -0.70912    -0.42980    -0.12606
  Hartree     4.61714     4.20769     6.08553    -0.01060     0.04025    -0.13094
  E(xc)    -439.58814  -439.58628  -439.61472    -0.02019     0.03378    -0.02168
  Local      23.02307    23.34089    20.05413    -0.38145     0.15340     0.13314
  n-local   377.25122   377.25122   377.25122     0.00000     0.00000     0.00000
  augment    17.15771    17.15771    17.15771     0.00000     0.00000     0.00000
  Kinetic   621.23981   620.47142   623.10529     0.28358    -1.17836     0.63772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47667     8.97723     9.01668    -0.83779    -1.38073     0.49219
  in kB       2.66167     2.81885     2.83123    -0.26307    -0.43355     0.15455
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.69 kB
  Total+kin.     4.591       4.685       4.794      -0.070      -0.535       0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35233916 eV

  energy  without entropy=     -461.09228080  energy(sigma->0) =     -461.22230998
 
 d Force =-0.8858640E-02[-0.263E-01, 0.856E-02]  d Energy =-0.8830587E-02-0.281E-04
 d Force =-0.8637196E-01[-0.122E+00,-0.510E-01]  d Ewald  =-0.8636895E-01-0.302E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.352339  see above
  kinetic energy EKIN   =         9.230376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.78 K)
  nose potential ES     =        -9.271085
  nose kinetic   EPS    =         0.045444
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347603 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.6567
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        802.70        797.38

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.9251: real time    6.4324


--------------------------------------- Iteration   2769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1279
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.4724: real time    1.4732
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6521: real time    1.6974

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.7640861E-02  (-0.5456993E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0623930 magnetization 

  free energy =  -0.461344698288E+03  energy without entropy=  -0.461084563525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0847: real time    1.0851
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.2993

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3781130E-05  (-0.3747481E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0623811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023

  free energy =  -0.461344702069E+03  energy without entropy=  -0.461084569227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1109
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8323: real time    0.8328
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9565: real time    0.9708

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.4550202E-08  (-0.7475531E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0623811 magnetization 

  free energy =  -0.461344702074E+03  energy without entropy=  -0.461084568193E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.17320  -626.04493  -627.07873    -0.72331    -0.38496    -0.16082
  Hartree     4.66796     4.16415     6.15243    -0.05264     0.04158    -0.16049
  E(xc)    -439.59476  -439.58749  -439.61781    -0.01840     0.03388    -0.02328
  Local      22.89685    23.47352    19.87211    -0.24864     0.16269     0.19324
  n-local   377.27581   377.27581   377.27581     0.00000     0.00000     0.00000
  augment    17.15823    17.15823    17.15823     0.00000     0.00000     0.00000
  Kinetic   621.24346   620.41963   623.18391     0.24879    -1.17414     0.70564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56286     8.94744     9.03447    -0.79420    -1.32095     0.55428
  in kB       2.68873     2.80949     2.83682    -0.24938    -0.41478     0.17404
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.73 kB
  Total+kin.     4.651       4.695       4.830      -0.069      -0.520       0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34470207 eV

  energy  without entropy=     -461.08456819  energy(sigma->0) =     -461.21463513
 
 d Force =-0.7630009E-02[-0.252E-01, 0.995E-02]  d Energy =-0.7637086E-02 0.708E-05
 d Force =-0.8071060E-01[-0.116E+00,-0.450E-01]  d Ewald  =-0.8070749E-01-0.311E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.344702  see above
  kinetic energy EKIN   =         9.368751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.08 K)
  nose potential ES     =        -9.423525
  nose kinetic   EPS    =         0.051043
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348432 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.6578
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.70        796.84

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    5.8751: real time    6.3668


--------------------------------------- Iteration   2770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.3591
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5742: real time    1.5745
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7496: real time    2.0313

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6450955E-02  (-0.5960030E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624526 magnetization 

  free energy =  -0.461338251114E+03  energy without entropy=  -0.461078090795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0820: real time    1.0824
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2731: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7073133E-05  (-0.7068361E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6136

  free energy =  -0.461338258187E+03  energy without entropy=  -0.461078095626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1320
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8997: real time    0.9003
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0149: real time    1.0608

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.6217851E-07  (-0.1150806E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0624321 magnetization 

  free energy =  -0.461338258249E+03  energy without entropy=  -0.461078097246E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2944
    FORHAR:  cpu time    0.2279: real time    0.2286
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.03487  -626.14253  -627.04418    -0.74016    -0.34368    -0.20222
  Hartree     4.71840     4.11941     6.21805    -0.09744     0.04308    -0.19243
  E(xc)    -439.60120  -439.58840  -439.62077    -0.01665     0.03394    -0.02459
  Local      22.77641    23.61026    19.69063    -0.10823     0.17213     0.26408
  n-local   377.30091   377.30091   377.30091     0.00000     0.00000     0.00000
  augment    17.15864    17.15864    17.15864     0.00000     0.00000     0.00000
  Kinetic   621.24527   620.36815   623.25530     0.21612    -1.16625     0.76677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65207     8.91493     9.04709    -0.74636    -1.26079     0.61160
  in kB       2.71675     2.79928     2.84078    -0.23436    -0.39589     0.19204
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.76 kB
  Total+kin.     4.715       4.706       4.867      -0.066      -0.505       0.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33825825 eV

  energy  without entropy=     -461.07809725  energy(sigma->0) =     -461.20817775
 
 d Force =-0.6448289E-02[-0.242E-01, 0.113E-01]  d Energy =-0.6443825E-02-0.446E-05
 d Force =-0.7527918E-01[-0.111E+00,-0.392E-01]  d Ewald  =-0.7527536E-01-0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.338258  see above
  kinetic energy EKIN   =         9.517432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.70 K)
  nose potential ES     =        -9.583048
  nose kinetic   EPS    =         0.054547
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349327 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.7025
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        802.73        796.68

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    6.0391: real time    7.4314


--------------------------------------- Iteration   2771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1328
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5836: real time    1.5840
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7669: real time    1.8136

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.5364564E-02  (-0.5916429E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624890 magnetization 

  free energy =  -0.461332893623E+03  energy without entropy=  -0.461072751543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1063: real time    0.1270
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2819

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6008164E-05  (-0.5982139E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6547
  0.6547

  free energy =  -0.461332899631E+03  energy without entropy=  -0.461072759207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8961: real time    0.8965
       DOS:  cpu time    0.0022: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.0248: real time    1.0465

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3040759E-07  (-0.1010302E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624679 magnetization 

  free energy =  -0.461332899662E+03  energy without entropy=  -0.461072758375E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.89825  -626.24552  -627.00760    -0.76023    -0.30625    -0.25050
  Hartree     4.76540     4.07577     6.28266    -0.14494     0.04482    -0.22682
  E(xc)    -439.60738  -439.58943  -439.62305    -0.01497     0.03390    -0.02561
  Local      22.66557    23.74742    19.50961     0.03932     0.18146     0.34583
  n-local   377.33049   377.33049   377.33049     0.00000     0.00000     0.00000
  augment    17.15894    17.15894    17.15894     0.00000     0.00000     0.00000
  Kinetic   621.24473   620.31715   623.31998     0.18614    -1.15478     0.82059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74801     8.88333     9.05953    -0.69468    -1.20085     0.66350
  in kB       2.74687     2.78936     2.84469    -0.21813    -0.37707     0.20834
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.80 kB
  Total+kin.     4.784       4.718       4.907      -0.063      -0.490       0.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33289966 eV

  energy  without entropy=     -461.07275837  energy(sigma->0) =     -461.20282902
 
 d Force =-0.5373192E-02[-0.233E-01, 0.126E-01]  d Energy =-0.5358587E-02-0.146E-04
 d Force =-0.7021013E-01[-0.107E+00,-0.337E-01]  d Ewald  =-0.7020565E-01-0.449E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.332900  see above
  kinetic energy EKIN   =         9.673045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.54 K)
  nose potential ES     =        -9.745985
  nose kinetic   EPS    =         0.055573
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350267 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.6535
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        803.24        796.33

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    6.0466: real time    6.5430


--------------------------------------- Iteration   2772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1395
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4030: real time    1.4032
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5794: real time    1.6389

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.4436411E-02  (-0.5599676E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0625097 magnetization 

  free energy =  -0.461328463220E+03  energy without entropy=  -0.461068386072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1187
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0960: real time    1.0963
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2868: real time    1.3092

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4162077E-05  (-0.4135035E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.461328467382E+03  energy without entropy=  -0.461068388995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1231
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8519: real time    0.8525
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9830: real time    1.0042

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1029184E-07  (-0.8349789E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624922 magnetization 

  free energy =  -0.461328467393E+03  energy without entropy=  -0.461068390530E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.76391  -626.35256  -626.96928    -0.78409    -0.27284    -0.30574
  Hartree     4.81204     4.03171     6.34580    -0.19502     0.04688    -0.26365
  E(xc)    -439.61308  -439.59059  -439.62397    -0.01333     0.03370    -0.02629
  Local      22.56131    23.88534    19.32990     0.19349     0.19024     0.43840
  n-local   377.35035   377.35035   377.35035     0.00000     0.00000     0.00000
  augment    17.15918    17.15918    17.15918     0.00000     0.00000     0.00000
  Kinetic   621.24306   620.26608   623.37791     0.15942    -1.13963     0.86679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.83745     8.83800     9.05839    -0.63953    -1.14165     0.70951
  in kB       2.77496     2.77513     2.84433    -0.20081    -0.35848     0.22278
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.84 kB
  Total+kin.     4.852       4.726       4.944      -0.059      -0.475       0.280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32846739 eV

  energy  without entropy=     -461.06839053  energy(sigma->0) =     -461.19842896
 
 d Force =-0.4436465E-02[-0.225E-01, 0.136E-01]  d Energy =-0.4432269E-02-0.420E-05
 d Force =-0.6563867E-01[-0.103E+00,-0.286E-01]  d Ewald  =-0.6563326E-01-0.541E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.328467  see above
  kinetic energy EKIN   =         9.831787
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.47 K)
  nose potential ES     =        -9.908496
  nose kinetic   EPS    =         0.053968
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351209 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3808: real time    0.6967
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        802.93        795.78

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    5.8394: real time    7.1870


--------------------------------------- Iteration   2773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1451
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.6079: real time    1.6084
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7876: real time    1.8507

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.3680360E-02  (-0.6622791E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625269 magnetization 

  free energy =  -0.461324787022E+03  energy without entropy=  -0.461064815091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.2262
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0685: real time    1.0695
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2427: real time    1.3888

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9190071E-05  (-0.9174940E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6344
  0.6344

  free energy =  -0.461324796212E+03  energy without entropy=  -0.461064827104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0390: real time    1.0396
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1657: real time    1.1846

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8656025E-07  (-0.1507060E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625110 magnetization 

  free energy =  -0.461324796299E+03  energy without entropy=  -0.461064825871E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2137: real time    0.2138
    FORNL :  cpu time    0.3341: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.63240  -626.46217  -626.92949    -0.81230    -0.24351    -0.36791
  Hartree     4.85480     3.98994     6.40798    -0.24764     0.04941    -0.30300
  E(xc)    -439.61784  -439.59144  -439.62317    -0.01172     0.03334    -0.02661
  Local      22.46777    24.01956    19.15130     0.35378     0.19805     0.54170
  n-local   377.37278   377.37278   377.37278     0.00000     0.00000     0.00000
  augment    17.15938    17.15938    17.15938     0.00000     0.00000     0.00000
  Kinetic   621.23968   620.21538   623.42980     0.13647    -1.12101     0.90502
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93267     8.79194     9.05708    -0.58141    -1.08371     0.74919
  in kB       2.80485     2.76066     2.84392    -0.18256    -0.34028     0.23525
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.88 kB
  Total+kin.     4.922       4.734       4.981      -0.055      -0.460       0.295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32479630 eV

  energy  without entropy=     -461.06482587  energy(sigma->0) =     -461.19481109
 
 d Force =-0.3675683E-02[-0.220E-01, 0.146E-01]  d Energy =-0.3671094E-02-0.459E-05
 d Force =-0.6168647E-01[-0.992E-01,-0.242E-01]  d Ewald  =-0.6168039E-01-0.607E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.2202


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.324796  see above
  kinetic energy EKIN   =         9.989493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.37 K)
  nose potential ES     =       -10.066664
  nose kinetic   EPS    =         0.049828
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352140 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.6746
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        802.42        795.90

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.010
     LOOP+:  cpu time    6.1842: real time    7.3657


--------------------------------------- Iteration   2774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1249
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.6013: real time    1.6019
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7782: real time    1.8234

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3122466E-02  (-0.6878421E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625418 magnetization 

  free energy =  -0.461321673747E+03  energy without entropy=  -0.461061850054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0277
     EDDAV:  cpu time    1.0730: real time    1.0734
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2896

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8552835E-05  (-0.8534340E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.461321682300E+03  energy without entropy=  -0.461061858834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9521: real time    0.9525
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0822: real time    1.1000

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6301707E-07  (-0.1389797E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625273 magnetization 

  free energy =  -0.461321682363E+03  energy without entropy=  -0.461061860318E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.50427  -626.57281  -626.88855    -0.84539    -0.21816    -0.43684
  Hartree     4.89712     3.94872     6.46867    -0.30255     0.05254    -0.34472
  E(xc)    -439.62122  -439.59125  -439.62098    -0.01017     0.03284    -0.02661
  Local      22.38130    24.15038    18.97499     0.51950     0.20443     0.65524
  n-local   377.39833   377.39833   377.39833     0.00000     0.00000     0.00000
  augment    17.15955    17.15955    17.15955     0.00000     0.00000     0.00000
  Kinetic   621.23603   620.16503   623.47526     0.11775    -1.09897     0.93510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.03536     8.74646     9.05577    -0.52087    -1.02732     0.78217
  in kB       2.83710     2.74638     2.84351    -0.16355    -0.32258     0.24560
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.92 kB
  Total+kin.     4.994       4.741       5.017      -0.050      -0.445       0.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32168236 eV

  energy  without entropy=     -461.06186032  energy(sigma->0) =     -461.19177134
 
 d Force =-0.3134802E-02[-0.216E-01, 0.154E-01]  d Energy =-0.3113936E-02-0.209E-04
 d Force =-0.5844172E-01[-0.965E-01,-0.204E-01]  d Ewald  =-0.5843422E-01-0.751E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2499


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.321682  see above
  kinetic energy EKIN   =        10.141721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.10 K)
  nose potential ES     =       -10.216599
  nose kinetic   EPS    =         0.043510
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353051 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.7123
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6394.49 KBytes
  max/ min on nodes  :        802.34        795.35

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    6.1047: real time    6.9078


--------------------------------------- Iteration   2775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1225
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.5361: real time    1.5366
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0156
    --------------------------------------------
      LOOP:  cpu time    1.7124: real time    1.7841

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2832988E-02  (-0.6792267E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625670 magnetization 

  free energy =  -0.461318849311E+03  energy without entropy=  -0.461059211204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.2180
    SETDIJ:  cpu time    0.0263: real time    0.0356
     EDDAV:  cpu time    1.0836: real time    1.0913
       DOS:  cpu time    0.0025: real time    0.0115
    CHARGE:  cpu time    0.0586: real time    0.0647
    MIXING:  cpu time    0.0048: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.4328

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6842666E-05  (-0.6803125E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5507
  0.5507

  free energy =  -0.461318856154E+03  energy without entropy=  -0.461059222237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1798
    SETDIJ:  cpu time    0.0260: real time    0.0292
     EDDAV:  cpu time    0.8771: real time    0.8811
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9861: real time    1.0853

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3389960E-07  (-0.1321231E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0625479 magnetization 

  free energy =  -0.461318856188E+03  energy without entropy=  -0.461059220539E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2964: real time    0.2966
    FORHAR:  cpu time    0.2278: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.37998  -626.68287  -626.84679    -0.88383    -0.19657    -0.51216
  Hartree     4.93520     3.91090     6.52847    -0.35967     0.05635    -0.38887
  E(xc)    -439.62275  -439.58951  -439.61845    -0.00876     0.03223    -0.02635
  Local      22.30604    24.27308    18.80095     0.69003     0.20896     0.77867
  n-local   377.41688   377.41688   377.41688     0.00000     0.00000     0.00000
  augment    17.15975    17.15975    17.15975     0.00000     0.00000     0.00000
  Kinetic   621.23173   620.11558   623.51486     0.10367    -1.07370     0.95697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.13537     8.69233     9.04418    -0.45856    -0.97273     0.80825
  in kB       2.86850     2.72939     2.83987    -0.14399    -0.30544     0.25379
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.95 kB
  Total+kin.     5.064       4.744       5.048      -0.044      -0.431       0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31885619 eV

  energy  without entropy=     -461.05922054  energy(sigma->0) =     -461.18903836
 
 d Force =-0.2849502E-02[-0.216E-01, 0.159E-01]  d Energy =-0.2826175E-02-0.233E-04
 d Force =-0.5598642E-01[-0.946E-01,-0.174E-01]  d Ewald  =-0.5597779E-01-0.864E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2088


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0349

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.318856  see above
  kinetic energy EKIN   =        10.283894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.52 K)
  nose potential ES     =       -10.354545
  nose kinetic   EPS    =         0.035605
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353903 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3768: real time    0.6473
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6395.04 KBytes
  max/ min on nodes  :        802.58        796.21

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    5.9415: real time    6.7275


--------------------------------------- Iteration   2776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1280
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5917: real time    1.5926
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7677: real time    1.8156

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2780349E-02  (-0.9590671E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0625915 magnetization 

  free energy =  -0.461316075806E+03  energy without entropy=  -0.461056662886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0554: real time    1.0560
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1082968E-04  (-0.1080136E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0625697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6234
  0.6234

  free energy =  -0.461316086635E+03  energy without entropy=  -0.461056671898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0054: real time    1.0058
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1284: real time    1.1537

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.9862924E-07  (-0.1859070E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0625697 magnetization 

  free energy =  -0.461316086734E+03  energy without entropy=  -0.461056674512E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.26005  -626.79070  -626.80453    -0.92804    -0.17837    -0.59337
  Hartree     4.97257     3.87475     6.58676    -0.41879     0.06104    -0.43536
  E(xc)    -439.62211  -439.58628  -439.61696    -0.00750     0.03150    -0.02583
  Local      22.23796    24.38799    18.63071     0.86467     0.21113     0.91127
  n-local   377.44270   377.44270   377.44270     0.00000     0.00000     0.00000
  augment    17.15997    17.15997    17.15997     0.00000     0.00000     0.00000
  Kinetic   621.22817   620.06704   623.54807     0.09447    -1.04542     0.97078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24772     8.64396     9.03522    -0.39518    -0.92012     0.82749
  in kB       2.90378     2.71420     2.83705    -0.12409    -0.28892     0.25983
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.99 kB
  Total+kin.     5.136       4.746       5.078      -0.038      -0.416       0.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31608673 eV

  energy  without entropy=     -461.05667451  energy(sigma->0) =     -461.18638062
 
 d Force =-0.2793692E-02[-0.217E-01, 0.161E-01]  d Energy =-0.2769454E-02-0.242E-04
 d Force =-0.5437075E-01[-0.935E-01,-0.153E-01]  d Ewald  =-0.5436058E-01-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.316087  see above
  kinetic energy EKIN   =        10.411528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.48 K)
  nose potential ES     =       -10.476996
  nose kinetic   EPS    =         0.026886
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354670 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.5771
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6396.21 KBytes
  max/ min on nodes  :        802.30        796.09

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.1344: real time    6.5464


--------------------------------------- Iteration   2777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5785: real time    1.5789
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7545: real time    1.7953

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2931296E-02  (-0.8059918E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626061 magnetization 

  free energy =  -0.461313155339E+03  energy without entropy=  -0.461053998009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1175
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0692: real time    1.0697
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9693799E-05  (-0.9670071E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0625847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.461313165033E+03  energy without entropy=  -0.461054011912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1224
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0058: real time    1.0060
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1378: real time    1.1578

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8052984E-07  (-0.1666504E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0625847 magnetization 

  free energy =  -0.461313165113E+03  energy without entropy=  -0.461054010001E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.14490  -626.89467  -626.76211    -0.97833    -0.16305    -0.67978
  Hartree     5.00570     3.84345     6.64399    -0.47973     0.06661    -0.48403
  E(xc)    -439.61914  -439.58225  -439.61759    -0.00637     0.03059    -0.02504
  Local      22.18064    24.49021    18.46437     1.04258     0.21063     1.05208
  n-local   377.47102   377.47102   377.47102     0.00000     0.00000     0.00000
  augment    17.16013    17.16013    17.16013     0.00000     0.00000     0.00000
  Kinetic   621.22470   620.02015   623.57557     0.09056    -1.01437     0.97687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36666     8.59655     9.02388    -0.33129    -0.86957     0.84009
  in kB       2.94113     2.69931     2.83349    -0.10402    -0.27305     0.26379
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.02 kB
  Total+kin.     5.206       4.745       5.102      -0.032      -0.401       0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31316511 eV

  energy  without entropy=     -461.05401000  energy(sigma->0) =     -461.18358756
 
 d Force =-0.2965317E-02[-0.221E-01, 0.161E-01]  d Energy =-0.2921621E-02-0.437E-04
 d Force =-0.5360860E-01[-0.932E-01,-0.140E-01]  d Ewald  =-0.5359729E-01-0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.313165  see above
  kinetic energy EKIN   =        10.520396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.86 K)
  nose potential ES     =       -10.580804
  nose kinetic   EPS    =         0.018228
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355346 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3805: real time    0.5932
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        802.54        796.05

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.1239: real time    6.5566


--------------------------------------- Iteration   2778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.5268: real time    1.5274
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7029: real time    1.7447

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3448767E-02  (-0.7171965E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626114 magnetization 

  free energy =  -0.461309716266E+03  energy without entropy=  -0.461050846153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0575: real time    1.0580
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2701

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7584287E-05  (-0.7544517E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485

  free energy =  -0.461309723850E+03  energy without entropy=  -0.461050852769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    0.9227: real time    0.9231
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0477: real time    1.0691

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5686161E-07  (-0.1426729E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626019 magnetization 

  free energy =  -0.461309723907E+03  energy without entropy=  -0.461050854840E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.03496  -626.99319  -626.71985    -1.03495    -0.14998    -0.77051
  Hartree     5.03843     3.81486     6.69960    -0.54226     0.07330    -0.53471
  E(xc)    -439.61411  -439.57849  -439.62052    -0.00531     0.02959    -0.02400
  Local      22.12978    24.58091    18.30300     1.22294     0.20695     1.20008
  n-local   377.49681   377.49681   377.49681     0.00000     0.00000     0.00000
  augment    17.16033    17.16033    17.16033     0.00000     0.00000     0.00000
  Kinetic   621.22236   619.97493   623.59772     0.09193    -0.98088     0.97555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48714     8.54468     9.00559    -0.26765    -0.82102     0.84641
  in kB       2.97896     2.68303     2.82775    -0.08404    -0.25780     0.26577
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.04 kB
  Total+kin.     5.273       4.738       5.119      -0.025      -0.386       0.338


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30972391 eV

  energy  without entropy=     -461.05085484  energy(sigma->0) =     -461.18028937
 
 d Force =-0.3455677E-02[-0.228E-01, 0.159E-01]  d Energy =-0.3441206E-02-0.145E-04
 d Force =-0.5368906E-01[-0.937E-01,-0.137E-01]  d Ewald  =-0.5367648E-01-0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.309724  see above
  kinetic energy EKIN   =        10.606630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.54 K)
  nose potential ES     =       -10.663284
  nose kinetic   EPS    =         0.010519
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355859 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3799: real time    0.6300
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        803.16        796.09

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9859: real time    6.4748


--------------------------------------- Iteration   2779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6069: real time    1.6071
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7828: real time    1.8212

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4197389E-02  (-0.8383932E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626336 magnetization 

  free energy =  -0.461305526462E+03  energy without entropy=  -0.461046960223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0589: real time    1.0591
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1530944E-04  (-0.1529251E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6805
  0.6805

  free energy =  -0.461305541771E+03  energy without entropy=  -0.461046981524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0507: real time    1.0510
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1799: real time    1.1918

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1417116E-06  (-0.2427645E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626245 magnetization 

  free energy =  -0.461305541913E+03  energy without entropy=  -0.461046978337E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.93061  -627.08475  -626.67810    -1.09799    -0.13845    -0.86455
  Hartree     5.06666     3.79220     6.75433    -0.60610     0.08116    -0.58724
  E(xc)    -439.60786  -439.57588  -439.62498    -0.00429     0.02861    -0.02274
  Local      22.08972    24.65554    18.14600     1.40466     0.19958     1.35415
  n-local   377.52475   377.52475   377.52475     0.00000     0.00000     0.00000
  augment    17.16055    17.16055    17.16055     0.00000     0.00000     0.00000
  Kinetic   621.22008   619.93189   623.61601     0.09866    -0.94523     0.96730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61180     8.49280     8.98706    -0.20504    -0.77433     0.84691
  in kB       3.01810     2.66674     2.82193    -0.06438    -0.24314     0.26593
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.06 kB
  Total+kin.     5.335       4.728       5.131      -0.019      -0.371       0.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30554191 eV

  energy  without entropy=     -461.04697834  energy(sigma->0) =     -461.17626012
 
 d Force =-0.4192883E-02[-0.236E-01, 0.152E-01]  d Energy =-0.4181994E-02-0.109E-04
 d Force =-0.5455535E-01[-0.950E-01,-0.141E-01]  d Ewald  =-0.5454208E-01-0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.305542  see above
  kinetic energy EKIN   =        10.667079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.42 K)
  nose potential ES     =       -10.722310
  nose kinetic   EPS    =         0.004554
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356219 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3800: real time    0.6271
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6394.84 KBytes
  max/ min on nodes  :        802.54        796.56

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.2116: real time    6.6427


--------------------------------------- Iteration   2780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1566
    SETDIJ:  cpu time    0.0266: real time    0.0273
     EDDAV:  cpu time    1.6040: real time    1.6044
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0624
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7804: real time    1.8597

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.5061638E-02  (-0.8556390E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0626520 magnetization 

  free energy =  -0.461300480133E+03  energy without entropy=  -0.461042231954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0708: real time    1.0712
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2566: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1440007E-04  (-0.1439386E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0626432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591

  free energy =  -0.461300494533E+03  energy without entropy=  -0.461042247321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1114
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.0517: real time    1.0519
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1685: real time    1.1925

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1411759E-06  (-0.2215614E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0626432 magnetization 

  free energy =  -0.461300494675E+03  energy without entropy=  -0.461042248853E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83219  -627.16798  -626.63720    -1.16744    -0.12763    -0.96075
  Hartree     5.09505     3.77280     6.80713    -0.67088     0.09036    -0.64128
  E(xc)    -439.60158  -439.57452  -439.62937    -0.00330     0.02769    -0.02133
  Local      22.05549    24.71589    17.99477     1.58678     0.18813     1.51280
  n-local   377.54752   377.54752   377.54752     0.00000     0.00000     0.00000
  augment    17.16073    17.16073    17.16073     0.00000     0.00000     0.00000
  Kinetic   621.21822   619.89144   623.63050     0.11043    -0.90784     0.95274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73175     8.43438     8.96259    -0.14441    -0.72928     0.84219
  in kB       3.05576     2.64839     2.81425    -0.04534    -0.22899     0.26445
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.08 kB
  Total+kin.     5.391       4.710       5.134      -0.012      -0.355       0.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30049467 eV

  energy  without entropy=     -461.04224885  energy(sigma->0) =     -461.17137176
 
 d Force =-0.5064649E-02[-0.246E-01, 0.144E-01]  d Energy =-0.5047238E-02-0.174E-04
 d Force =-0.5611341E-01[-0.968E-01,-0.154E-01]  d Ewald  =-0.5609901E-01-0.144E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.300495  see above
  kinetic energy EKIN   =        10.699520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.43 K)
  nose potential ES     =       -10.756391
  nose kinetic   EPS    =         0.000945
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356420 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3800: real time    0.6468
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6394.14 KBytes
  max/ min on nodes  :        803.16        796.17

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1979: real time    6.7325


--------------------------------------- Iteration   2781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1191
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5701: real time    1.5705
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7864

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6053615E-02  (-0.7485994E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626706 magnetization 

  free energy =  -0.461294440918E+03  energy without entropy=  -0.461036511029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2825

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1137406E-04  (-0.1130262E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5528
  0.5528

  free energy =  -0.461294452292E+03  energy without entropy=  -0.461036528895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9780: real time    0.9782
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1029: real time    1.1202

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.6656637E-07  (-0.2207529E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626612 magnetization 

  free energy =  -0.461294452359E+03  energy without entropy=  -0.461036525602E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.73999  -627.24167  -626.59747    -1.24319    -0.11666    -1.05785
  Hartree     5.11885     3.75997     6.85890    -0.73633     0.10095    -0.69660
  E(xc)    -439.59636  -439.57367  -439.63220    -0.00242     0.02675    -0.01981
  Local      22.03226    24.75749    17.84852     1.76825     0.17227     1.67461
  n-local   377.57408   377.57408   377.57408     0.00000     0.00000     0.00000
  augment    17.16089    17.16089    17.16089     0.00000     0.00000     0.00000
  Kinetic   621.21503   619.85457   623.64270     0.12705    -0.86908     0.93270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.85329     8.38018     8.94394    -0.08664    -0.68577     0.83305
  in kB       3.09393     2.63137     2.80839    -0.02720    -0.21533     0.26158
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.09 kB
  Total+kin.     5.441       4.689       5.132      -0.005      -0.339       0.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29445236 eV

  energy  without entropy=     -461.03652560  energy(sigma->0) =     -461.16548898
 
 d Force =-0.6081655E-02[-0.257E-01, 0.135E-01]  d Energy =-0.6042316E-02-0.393E-04
 d Force =-0.5824252E-01[-0.992E-01,-0.173E-01]  d Ewald  =-0.5822828E-01-0.142E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.294452  see above
  kinetic energy EKIN   =        10.702664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.53 K)
  nose potential ES     =       -10.764727
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356471 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3810: real time    0.6355
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        802.58        796.99

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0978: real time    6.5405


--------------------------------------- Iteration   2782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1296
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5704: real time    1.5709
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7954

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.7192462E-02  (-0.8561248E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626970 magnetization 

  free energy =  -0.461287259831E+03  energy without entropy=  -0.461029644424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1564
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0480: real time    1.0485
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2239: real time    1.3013

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1603012E-04  (-0.1601172E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009

  free energy =  -0.461287275861E+03  energy without entropy=  -0.461029658619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0778: real time    1.0784
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.2038: real time    1.2215

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.1449826E-06  (-0.2476364E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626902 magnetization 

  free energy =  -0.461287276006E+03  energy without entropy=  -0.461029661561E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.65426  -627.30485  -626.55925    -1.32498    -0.10466    -1.15453
  Hartree     5.14292     3.75091     6.90878    -0.80216     0.11316    -0.75288
  E(xc)    -439.59272  -439.57224  -439.63275    -0.00167     0.02569    -0.01822
  Local      22.01464    24.78258    17.70874     1.94814     0.15165     1.83817
  n-local   377.60956   377.60956   377.60956     0.00000     0.00000     0.00000
  augment    17.16115    17.16115    17.16115     0.00000     0.00000     0.00000
  Kinetic   621.21062   619.82254   623.65250     0.14786    -0.82944     0.90800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98042     8.33816     8.93724    -0.03282    -0.64360     0.82055
  in kB       3.13385     2.61818     2.80629    -0.01030    -0.20209     0.25765
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.09 kB
  Total+kin.     5.485       4.667       5.126       0.002      -0.323       0.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28727601 eV

  energy  without entropy=     -461.02966156  energy(sigma->0) =     -461.15846878
 
 d Force =-0.7185946E-02[-0.268E-01, 0.124E-01]  d Energy =-0.7176353E-02-0.959E-05
 d Force =-0.6077938E-01[-0.102E+00,-0.197E-01]  d Ewald  =-0.6076484E-01-0.145E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.287276  see above
  kinetic energy EKIN   =        10.676299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.71 K)
  nose potential ES     =       -10.747241
  nose kinetic   EPS    =         0.001900
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356318 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3781: real time    0.6164
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        802.97        796.80

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1660: real time    6.7637


--------------------------------------- Iteration   2783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1214
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5897: real time    1.5900
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7659: real time    1.8066

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.8244189E-02  (-0.8510416E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0627262 magnetization 

  free energy =  -0.461279031672E+03  energy without entropy=  -0.461021708259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0706: real time    1.0710
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2623: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1396083E-04  (-0.1393050E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0627227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759

  free energy =  -0.461279045633E+03  energy without entropy=  -0.461021726762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1117
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0942: real time    1.0947
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2175: real time    1.2355

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1097828E-06  (-0.2307023E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0627227 magnetization 

  free energy =  -0.461279045742E+03  energy without entropy=  -0.461021723859E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2180: real time    0.2180
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2283: real time    0.2285
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.57522  -627.35676  -626.52287    -1.41248    -0.09074    -1.24943
  Hartree     5.16249     3.74917     6.95745    -0.86802     0.12692    -0.80982
  E(xc)    -439.59040  -439.56962  -439.63154    -0.00111     0.02447    -0.01650
  Local      22.00731    24.78694    17.57531     2.12524     0.12608     2.00190
  n-local   377.63852   377.63852   377.63852     0.00000     0.00000     0.00000
  augment    17.16141    17.16141    17.16141     0.00000     0.00000     0.00000
  Kinetic   621.20339   619.79648   623.66060     0.17259    -0.78923     0.87967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09601     8.29465     8.92740     0.01623    -0.60249     0.80583
  in kB       3.17014     2.60452     2.80320     0.00510    -0.18918     0.25303
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.23 kB
  total pressure  =      5.09 kB
  Total+kin.     5.520       4.640       5.113       0.008      -0.306       0.333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27904574 eV

  energy  without entropy=     -461.02172386  energy(sigma->0) =     -461.15038480
 
 d Force =-0.8253523E-02[-0.278E-01, 0.113E-01]  d Energy =-0.8230263E-02-0.233E-04
 d Force =-0.6354472E-01[-0.105E+00,-0.224E-01]  d Ewald  =-0.6352998E-01-0.147E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.279046  see above
  kinetic energy EKIN   =        10.621363
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.00 K)
  nose potential ES     =       -10.704583
  nose kinetic   EPS    =         0.006257
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356010 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3810: real time    0.5875
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        803.28        796.21

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.2360: real time    6.6462


--------------------------------------- Iteration   2784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5834: real time    1.5838
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7589: real time    1.7990

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.9306826E-02  (-0.7290750E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627579 magnetization 

  free energy =  -0.461269738806E+03  energy without entropy=  -0.461012680267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0832: real time    1.0836
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2713: real time    1.2949

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9499055E-05  (-0.9461166E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6989
  0.6989

  free energy =  -0.461269748306E+03  energy without entropy=  -0.461012688428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9548: real time    0.9550
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0848: real time    1.0984

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6143091E-07  (-0.1815249E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0627594 magnetization 

  free energy =  -0.461269748367E+03  energy without entropy=  -0.461012690882E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.50301  -627.39689  -626.48860    -1.50523    -0.07406    -1.34118
  Hartree     5.18315     3.75119     7.00371    -0.93345     0.14235    -0.86714
  E(xc)    -439.58861  -439.56605  -439.62985    -0.00072     0.02316    -0.01461
  Local      22.00374    24.77421    17.45019     2.29846     0.09542     2.16442
  n-local   377.66715   377.66715   377.66715     0.00000     0.00000     0.00000
  augment    17.16175    17.16175    17.16175     0.00000     0.00000     0.00000
  Kinetic   621.19360   619.77750   623.66629     0.20039    -0.74902     0.84849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.20627     8.25737     8.91914     0.05946    -0.56214     0.78998
  in kB       3.20476     2.59281     2.80061     0.01867    -0.17651     0.24805
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.08 kB
  Total+kin.     5.547       4.610       5.093       0.014      -0.290       0.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26974837 eV

  energy  without entropy=     -461.01269088  energy(sigma->0) =     -461.14121962
 
 d Force =-0.9331841E-02[-0.290E-01, 0.103E-01]  d Energy =-0.9297375E-02-0.345E-04
 d Force =-0.6635183E-01[-0.107E+00,-0.253E-01]  d Ewald  =-0.6633793E-01-0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2172


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.269748  see above
  kinetic energy EKIN   =        10.539720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.46 K)
  nose potential ES     =       -10.638107
  nose kinetic   EPS    =         0.012580
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355556 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3738: real time    0.5940
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        803.67        796.95

    ORTHCH:  cpu time    0.1013: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.1024: real time    6.5347


--------------------------------------- Iteration   2785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1216
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5573: real time    1.5575
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7327: real time    1.7743

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1031124E-01  (-0.6756417E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627939 magnetization 

  free energy =  -0.461259437065E+03  energy without entropy=  -0.461002603146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1072: real time    0.1295
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0689: real time    1.0693
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2928

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8903986E-05  (-0.8887415E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  0.8218

  free energy =  -0.461259445969E+03  energy without entropy=  -0.461002615585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9213: real time    0.9216
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0503: real time    1.0751

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6403934E-07  (-0.1496508E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0628024 magnetization 

  free energy =  -0.461259446033E+03  energy without entropy=  -0.461002613331E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.43774  -627.42500  -626.45675    -1.60272    -0.05385    -1.42847
  Hartree     5.19923     3.76037     7.04858    -0.99826     0.15939    -0.92443
  E(xc)    -439.58627  -439.56259  -439.62899    -0.00047     0.02180    -0.01262
  Local      22.00939    24.74115    17.33264     2.46672     0.05950     2.32416
  n-local   377.70027   377.70027   377.70027     0.00000     0.00000     0.00000
  augment    17.16216    17.16216    17.16216     0.00000     0.00000     0.00000
  Kinetic   621.18004   619.76616   623.67039     0.23100    -0.70896     0.81535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31559     8.23103     8.91681     0.09627    -0.52212     0.77398
  in kB       3.23909     2.58454     2.79987     0.03023    -0.16395     0.24303
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.07 kB
  Total+kin.     5.567       4.580       5.069       0.019      -0.272       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25944603 eV

  energy  without entropy=     -461.00261333  energy(sigma->0) =     -461.13102968
 
 d Force =-0.1033940E-01[-0.298E-01, 0.917E-02]  d Energy =-0.1030233E-01-0.371E-04
 d Force =-0.6902264E-01[-0.110E+00,-0.281E-01]  d Ewald  =-0.6900962E-01-0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.259446  see above
  kinetic energy EKIN   =        10.434184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.18 K)
  nose potential ES     =       -10.549827
  nose kinetic   EPS    =         0.020127
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354962 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3753: real time    0.6003
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        804.22        797.27

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0445: real time    6.4703


--------------------------------------- Iteration   2786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5905: real time    1.5909
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7659: real time    1.8077

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1111587E-01  (-0.7084440E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0628387 magnetization 

  free energy =  -0.461248330098E+03  energy without entropy=  -0.460991678856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0663: real time    1.0667
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2809

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1238680E-04  (-0.1234090E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0628480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  0.6501

  free energy =  -0.461248342485E+03  energy without entropy=  -0.460991688791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1077: real time    0.1265
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.1045: real time    1.1049
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2608

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.6509208E-07  (-0.2211499E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0628480 magnetization 

  free energy =  -0.461248342550E+03  energy without entropy=  -0.460991691264E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.37945  -627.44110  -626.42757    -1.70438    -0.02942    -1.51006
  Hartree     5.21681     3.77296     7.09078    -1.06195     0.17819    -0.98124
  E(xc)    -439.58263  -439.56054  -439.62944    -0.00031     0.02045    -0.01067
  Local      22.01718    24.69232    17.22442     2.62891     0.01819     2.47970
  n-local   377.73130   377.73130   377.73130     0.00000     0.00000     0.00000
  augment    17.16258    17.16258    17.16258     0.00000     0.00000     0.00000
  Kinetic   621.16297   619.76343   623.67182     0.26356    -0.66955     0.78095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41727     8.20945     8.91239     0.12583    -0.48214     0.75869
  in kB       3.27102     2.57776     2.79849     0.03951    -0.15139     0.23823
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.06 kB
  Total+kin.     5.580       4.547       5.039       0.024      -0.255       0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24834255 eV

  energy  without entropy=     -460.99169126  energy(sigma->0) =     -461.12001691
 
 d Force =-0.1112493E-01[-0.305E-01, 0.825E-02]  d Energy =-0.1110348E-01-0.214E-04
 d Force =-0.7137370E-01[-0.112E+00,-0.307E-01]  d Ewald  =-0.7136153E-01-0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.248343  see above
  kinetic energy EKIN   =        10.308419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.28 K)
  nose potential ES     =       -10.442346
  nose kinetic   EPS    =         0.028036
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354233 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3740: real time    0.5803
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        804.96        796.99

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.2511: real time    6.6501


--------------------------------------- Iteration   2787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5931: real time    1.5936
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7689: real time    1.8078

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1159980E-01  (-0.6515883E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0628844 magnetization 

  free energy =  -0.461236742682E+03  energy without entropy=  -0.460980220003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0800: real time    1.0804
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2697: real time    1.2892

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1101949E-04  (-0.1097717E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0628913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759

  free energy =  -0.461236753702E+03  energy without entropy=  -0.460980231587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1071
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9370: real time    0.9374
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0626: real time    1.0735

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6318578E-07  (-0.1962466E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0628913 magnetization 

  free energy =  -0.461236753765E+03  energy without entropy=  -0.460980230197E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.32816  -627.44543  -626.40130    -1.80961    -0.00020    -1.58479
  Hartree     5.23018     3.79204     7.13130    -1.12423     0.19857    -1.03726
  E(xc)    -439.57739  -439.56069  -439.63074    -0.00026     0.01913    -0.00888
  Local      22.03282    24.62528    17.12463     2.78405    -0.02840     2.62979
  n-local   377.76428   377.76428   377.76428     0.00000     0.00000     0.00000
  augment    17.16296    17.16296    17.16296     0.00000     0.00000     0.00000
  Kinetic   621.14079   619.76953   623.67152     0.29758    -0.63090     0.74618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.51397     8.19647     8.91114     0.14752    -0.44181     0.74504
  in kB       3.30138     2.57369     2.79809     0.04632    -0.13873     0.23394
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.04 kB
  Total+kin.     5.587       4.515       5.006       0.027      -0.237       0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23675376 eV

  energy  without entropy=     -460.98023020  energy(sigma->0) =     -461.10849198
 
 d Force =-0.1161675E-01[-0.308E-01, 0.756E-02]  d Energy =-0.1158879E-01-0.280E-04
 d Force =-0.7323699E-01[-0.114E+00,-0.329E-01]  d Ewald  =-0.7322581E-01-0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.236754  see above
  kinetic energy EKIN   =        10.166676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.87 K)
  nose potential ES     =       -10.318764
  nose kinetic   EPS    =         0.035428
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353414 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3803: real time    0.5977
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        805.00        797.58

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.0913: real time    6.5399


--------------------------------------- Iteration   2788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1197
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5490: real time    1.5495
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7248: real time    1.7650

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1182237E-01  (-0.6216928E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629251 magnetization 

  free energy =  -0.461224931330E+03  energy without entropy=  -0.460968484062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2664: real time    1.2808

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7193340E-05  (-0.7147751E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  0.6689

  free energy =  -0.461224938524E+03  energy without entropy=  -0.460968484948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1240
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9725: real time    0.9728
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1035: real time    1.1257

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6501978E-08  (-0.1444607E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0629374 magnetization 

  free energy =  -0.461224938530E+03  energy without entropy=  -0.460968488337E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0678
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.28385  -627.43846  -626.37812    -1.91779     0.03427    -1.65165
  Hartree     5.24475     3.81403     7.16881    -1.18466     0.22057    -1.09203
  E(xc)    -439.57096  -439.56297  -439.63175    -0.00036     0.01787    -0.00728
  Local      22.05026    24.54466    17.03481     2.93122    -0.08021     2.77317
  n-local   377.79627   377.79627   377.79627     0.00000     0.00000     0.00000
  augment    17.16335    17.16335    17.16335     0.00000     0.00000     0.00000
  Kinetic   621.11321   619.78548   623.66881     0.33229    -0.59350     0.71155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.60154     8.19088     8.91069     0.16071    -0.40101     0.73376
  in kB       3.32888     2.57193     2.79795     0.05046    -0.12592     0.23040
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.01 kB
  Total+kin.     5.587       4.483       4.969       0.030      -0.218       0.310


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22493853 eV

  energy  without entropy=     -460.96848834  energy(sigma->0) =     -461.09671343
 
 d Force =-0.1177841E-01[-0.308E-01, 0.722E-02]  d Energy =-0.1181523E-01 0.368E-04
 d Force =-0.7448486E-01[-0.114E+00,-0.346E-01]  d Ewald  =-0.7447473E-01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2239


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.224939  see above
  kinetic energy EKIN   =        10.013549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.12 K)
  nose potential ES     =       -10.182578
  nose kinetic   EPS    =         0.041506
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352461 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.6494
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        805.08        797.38

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.0882: real time    6.5676


--------------------------------------- Iteration   2789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6038: real time    1.6043
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7803: real time    1.8179

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1158766E-01  (-0.7096846E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0629691 magnetization 

  free energy =  -0.461213350861E+03  energy without entropy=  -0.460956917780E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0818: real time    1.0823
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0066: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.2759: real time    1.2985

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9023691E-05  (-0.8983406E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0629778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.461213359884E+03  energy without entropy=  -0.460956925699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1186
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9873: real time    0.9877
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.1123: real time    1.1362

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4582216E-07  (-0.1610967E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0629778 magnetization 

  free energy =  -0.461213359930E+03  energy without entropy=  -0.460956924686E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.24640  -627.42085  -626.35818    -2.02829     0.07431    -1.70979
  Hartree     5.25615     3.84131     7.20424    -1.24307     0.24403    -1.14529
  E(xc)    -439.56427  -439.56650  -439.63146    -0.00062     0.01668    -0.00585
  Local      22.07395    24.44885    16.95404     3.06967    -0.13715     2.90884
  n-local   377.82560   377.82560   377.82560     0.00000     0.00000     0.00000
  augment    17.16367    17.16367    17.16367     0.00000     0.00000     0.00000
  Kinetic   621.07892   619.81175   623.66388     0.36730    -0.55729     0.67789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.67613     8.19235     8.91030     0.16499    -0.35942     0.72580
  in kB       3.35230     2.57239     2.79783     0.05181    -0.11286     0.22790
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.99 kB
  Total+kin.     5.581       4.453       4.931       0.031      -0.199       0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21335993 eV

  energy  without entropy=     -460.95692469  energy(sigma->0) =     -461.08514231
 
 d Force =-0.1159528E-01[-0.304E-01, 0.718E-02]  d Energy =-0.1157860E-01-0.167E-04
 d Force =-0.7500604E-01[-0.114E+00,-0.355E-01]  d Ewald  =-0.7499722E-01-0.882E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2253


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.213360  see above
  kinetic energy EKIN   =         9.853762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.15 K)
  nose potential ES     =       -10.037565
  nose kinetic   EPS    =         0.045644
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351519 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.6303
    FEWALD:  cpu time    0.0241: real time    0.0247

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        804.41        797.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.1656: real time    6.6458


--------------------------------------- Iteration   2790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1259
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.5608: real time    1.5614
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7362: real time    1.7829

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1101162E-01  (-0.7351207E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0630065 magnetization 

  free energy =  -0.461202348269E+03  energy without entropy=  -0.460945868259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1228
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0703: real time    1.0708
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2883

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1017536E-04  (-0.1013911E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0630117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920

  free energy =  -0.461202358445E+03  energy without entropy=  -0.460945877664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1438
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9219: real time    0.9223
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0390: real time    1.0948

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6091250E-07  (-0.1780946E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0630117 magnetization 

  free energy =  -0.461202358505E+03  energy without entropy=  -0.460945878283E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.21571  -627.39343  -626.34156    -2.14050     0.12010    -1.75848
  Hartree     5.26902     3.87087     7.23647    -1.29928     0.26905    -1.19674
  E(xc)    -439.55843  -439.57009  -439.62939    -0.00100     0.01556    -0.00460
  Local      22.09869    24.34188    16.88378     3.19882    -0.19921     3.03586
  n-local   377.84812   377.84812   377.84812     0.00000     0.00000     0.00000
  augment    17.16394    17.16394    17.16394     0.00000     0.00000     0.00000
  Kinetic   621.03792   619.84964   623.65501     0.40187    -0.52253     0.64572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.73208     8.19944     8.90488     0.15991    -0.31704     0.72176
  in kB       3.36987     2.57462     2.79613     0.05021    -0.09955     0.22663
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.96 kB
  Total+kin.     5.568       4.424       4.890       0.031      -0.180       0.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20235851 eV

  energy  without entropy=     -460.94587828  energy(sigma->0) =     -461.07411839
 
 d Force =-0.1099991E-01[-0.295E-01, 0.752E-02]  d Energy =-0.1100142E-01 0.151E-05
 d Force =-0.7472878E-01[-0.114E+00,-0.357E-01]  d Ewald  =-0.7472145E-01-0.733E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2141


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.202359  see above
  kinetic energy EKIN   =         9.692043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.13 K)
  nose potential ES     =        -9.887667
  nose kinetic   EPS    =         0.047441
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350542 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3810: real time    0.5694
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        803.59        796.84

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.0368: real time    6.4814


--------------------------------------- Iteration   2791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5614: real time    1.5616
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7366: real time    1.7766

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1007169E-01  (-0.7362557E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630315 magnetization 

  free energy =  -0.461192286754E+03  energy without entropy=  -0.460935701534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1252
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0698: real time    1.0702
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2907

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9714630E-05  (-0.9698670E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696

  free energy =  -0.461192296468E+03  energy without entropy=  -0.460935713330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1095
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9876: real time    0.9879
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1046: real time    1.1264

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.7307381E-07  (-0.1717433E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0630392 magnetization 

  free energy =  -0.461192296541E+03  energy without entropy=  -0.460935711329E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2960
    FORHAR:  cpu time    0.2269: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.19159  -627.35717  -626.32834    -2.25387     0.17169    -1.79717
  Hartree     5.27845     3.90519     7.26638    -1.35303     0.29536    -1.24619
  E(xc)    -439.55424  -439.57272  -439.62566    -0.00147     0.01444    -0.00356
  Local      22.12938    24.22229    16.82321     3.31793    -0.26608     3.15352
  n-local   377.86398   377.86398   377.86398     0.00000     0.00000     0.00000
  augment    17.16419    17.16419    17.16419     0.00000     0.00000     0.00000
  Kinetic   620.98962   619.89926   623.64219     0.43586    -0.48914     0.61558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.76829     8.21351     8.89445     0.14542    -0.27373     0.72218
  in kB       3.38124     2.57904     2.79285     0.04566    -0.08595     0.22676
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.93 kB
  Total+kin.     5.547       4.398       4.847       0.030      -0.161       0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19229654 eV

  energy  without entropy=     -460.93571133  energy(sigma->0) =     -461.06400393
 
 d Force =-0.1004305E-01[-0.284E-01, 0.830E-02]  d Energy =-0.1006196E-01 0.189E-04
 d Force =-0.7360850E-01[-0.112E+00,-0.351E-01]  d Ewald  =-0.7360231E-01-0.619E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2333


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.192297  see above
  kinetic energy EKIN   =         9.532854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.18 K)
  nose potential ES     =        -9.736875
  nose kinetic   EPS    =         0.046759
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349558 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3808: real time    0.6031
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6404.49 KBytes
  max/ min on nodes  :        803.55        798.09

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.0949: real time    6.5390


--------------------------------------- Iteration   2792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5910: real time    1.5915
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7668: real time    1.8065

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.8750651E-02  (-0.6750783E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0630472 magnetization 

  free energy =  -0.461183545817E+03  energy without entropy=  -0.460926801735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2627: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9956504E-05  (-0.9923194E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0630572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.461183555774E+03  energy without entropy=  -0.460926808275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0103: real time    1.0104
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1363: real time    1.1516

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6382879E-07  (-0.1882672E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0630572 magnetization 

  free energy =  -0.461183555837E+03  energy without entropy=  -0.460926809623E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.17383  -627.31315  -626.31849    -2.36784     0.22901    -1.82548
  Hartree     5.28992     3.94054     7.29249    -1.40410     0.32295    -1.29326
  E(xc)    -439.55205  -439.57400  -439.62073    -0.00196     0.01333    -0.00280
  Local      22.15979    24.09506    16.77414     3.42651    -0.33739     3.26108
  n-local   377.88886   377.88886   377.88886     0.00000     0.00000     0.00000
  augment    17.16436    17.16436    17.16436     0.00000     0.00000     0.00000
  Kinetic   620.93451   619.96133   623.62370     0.46872    -0.45744     0.58772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.80007     8.25150     8.89285     0.12132    -0.22953     0.72726
  in kB       3.39122     2.59097     2.79235     0.03809    -0.07207     0.22836
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.90 kB
  Total+kin.     5.526       4.381       4.808       0.027      -0.141       0.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18355584 eV

  energy  without entropy=     -460.92680962  energy(sigma->0) =     -461.05518273
 
 d Force =-0.8757434E-02[-0.269E-01, 0.934E-02]  d Energy =-0.8740704E-02-0.167E-04
 d Force =-0.7164248E-01[-0.110E+00,-0.336E-01]  d Ewald  =-0.7163760E-01-0.487E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2202


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.183556  see above
  kinetic energy EKIN   =         9.380305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.44 K)
  nose potential ES     =        -9.589116
  nose kinetic   EPS    =         0.043721
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348645 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5896
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6405.20 KBytes
  max/ min on nodes  :        804.26        797.85

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    6.1592: real time    6.5720


--------------------------------------- Iteration   2793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5635: real time    1.5640
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7388: real time    1.7798

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7107761E-02  (-0.6594515E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630525 magnetization 

  free energy =  -0.461176448012E+03  energy without entropy=  -0.460919490718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0838: real time    1.0843
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2750: real time    1.2950

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9904070E-05  (-0.9886928E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982

  free energy =  -0.461176457916E+03  energy without entropy=  -0.460919498182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9635: real time    0.9638
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0926: real time    1.1123

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8548432E-07  (-0.1670552E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630672 magnetization 

  free energy =  -0.461176458002E+03  energy without entropy=  -0.460919498865E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2968
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.16214  -627.26251  -626.31194    -2.48191     0.29185    -1.84318
  Hartree     5.29835     3.97931     7.31616    -1.45221     0.35159    -1.33770
  E(xc)    -439.55158  -439.57412  -439.61529    -0.00248     0.01222    -0.00230
  Local      22.19470    23.95912    16.73522     3.52394    -0.41276     3.35794
  n-local   377.90622   377.90622   377.90622     0.00000     0.00000     0.00000
  augment    17.16445    17.16445    17.16445     0.00000     0.00000     0.00000
  Kinetic   620.87268   620.03530   623.59947     0.50042    -0.42726     0.56246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.81118     8.29626     8.88279     0.08776    -0.18435     0.73723
  in kB       3.39471     2.60502     2.78919     0.02756    -0.05789     0.23149
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.88 kB
  Total+kin.     5.499       4.368       4.769       0.023      -0.122       0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17645800 eV

  energy  without entropy=     -460.91949887  energy(sigma->0) =     -461.04797843
 
 d Force =-0.7098447E-02[-0.250E-01, 0.108E-01]  d Energy =-0.7097836E-02-0.611E-06
 d Force =-0.6886394E-01[-0.106E+00,-0.313E-01]  d Ewald  =-0.6886044E-01-0.350E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.176458  see above
  kinetic energy EKIN   =         9.238153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.02 K)
  nose potential ES     =        -9.448154
  nose kinetic   EPS    =         0.038687
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347772 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5926
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        803.44        797.93

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.1029: real time    6.5124


--------------------------------------- Iteration   2794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5431: real time    1.5434
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7188: real time    1.7603

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5181887E-02  (-0.6329739E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0630582 magnetization 

  free energy =  -0.461171276029E+03  energy without entropy=  -0.460914059427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0828: real time    1.0833
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2734: real time    1.2943

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8954752E-05  (-0.8893268E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0630717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5697
  0.5697

  free energy =  -0.461171284984E+03  energy without entropy=  -0.460914065263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9627: real time    0.9630
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0754: real time    1.1078

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3565128E-07  (-0.1947996E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0630717 magnetization 

  free energy =  -0.461171285020E+03  energy without entropy=  -0.460914066262E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3339: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.15623  -627.20646  -626.30861    -2.59560     0.35990    -1.85017
  Hartree     5.30879     4.01813     7.33584    -1.49712     0.38128    -1.37927
  E(xc)    -439.55217  -439.57369  -439.61003    -0.00305     0.01115    -0.00201
  Local      22.22804    23.81944    16.70825     3.60996    -0.49177     3.44365
  n-local   377.91406   377.91406   377.91406     0.00000     0.00000     0.00000
  augment    17.16448    17.16448    17.16448     0.00000     0.00000     0.00000
  Kinetic   620.80532   620.12118   623.56789     0.53051    -0.39896     0.53992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.80081     8.34565     8.86039     0.04469    -0.13840     0.75211
  in kB       3.39145     2.62053     2.78216     0.01403    -0.04346     0.23616
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.85 kB
  Total+kin.     5.468       4.359       4.729       0.017      -0.102       0.311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17128502 eV

  energy  without entropy=     -460.91406626  energy(sigma->0) =     -461.04267564
 
 d Force =-0.5160547E-02[-0.229E-01, 0.125E-01]  d Energy =-0.5172982E-02 0.124E-04
 d Force =-0.6531293E-01[-0.102E+00,-0.282E-01]  d Ewald  =-0.6531042E-01-0.251E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.171285  see above
  kinetic energy EKIN   =         9.109617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.03 K)
  nose potential ES     =        -9.317499
  nose kinetic   EPS    =         0.032203
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346964 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6042
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        803.44        798.67

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    6.0660: real time    6.5077


--------------------------------------- Iteration   2795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5472: real time    1.5476
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7229: real time    1.7620

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2971433E-02  (-0.6022101E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0630570 magnetization 

  free energy =  -0.461168313551E+03  energy without entropy=  -0.460910796422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1271
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0729: real time    1.0731
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2665: real time    1.2947

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8506267E-05  (-0.8498076E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0630682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  0.7951

  free energy =  -0.461168322057E+03  energy without entropy=  -0.460910803814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9418: real time    0.9420
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0671: real time    1.0834

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8701090E-07  (-0.1580519E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0630682 magnetization 

  free energy =  -0.461168322144E+03  energy without entropy=  -0.460910803587E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.15570  -627.14621  -626.30830    -2.70846     0.43273    -1.84652
  Hartree     5.31673     4.05922     7.35280    -1.53878     0.41167    -1.41777
  E(xc)    -439.55293  -439.57334  -439.60552    -0.00372     0.01010    -0.00185
  Local      22.26389    23.67525    16.69177     3.68435    -0.57380     3.51778
  n-local   377.92339   377.92339   377.92339     0.00000     0.00000     0.00000
  augment    17.16444    17.16444    17.16444     0.00000     0.00000     0.00000
  Kinetic   620.73295   620.21794   623.52907     0.55909    -0.37239     0.52037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.78127     8.40920     8.83616    -0.00751    -0.09169     0.77201
  in kB       3.38531     2.64048     2.77455    -0.00236    -0.02879     0.24241
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.83 kB
  Total+kin.     5.437       4.358       4.692       0.010      -0.083       0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16832214 eV

  energy  without entropy=     -460.91080359  energy(sigma->0) =     -461.03956287
 
 d Force =-0.2964081E-02[-0.205E-01, 0.145E-01]  d Energy =-0.2962875E-02-0.121E-05
 d Force =-0.6107925E-01[-0.978E-01,-0.244E-01]  d Ewald  =-0.6107777E-01-0.148E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2090


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.168322  see above
  kinetic energy EKIN   =         8.997440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.55 K)
  nose potential ES     =        -9.200323
  nose kinetic   EPS    =         0.024938
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346267 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6000
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        803.59        797.66

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0411: real time    6.4652


--------------------------------------- Iteration   2796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1251
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.5698: real time    1.5702
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7462: real time    1.7913

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5134739E-03  (-0.6539670E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630455 magnetization 

  free energy =  -0.461167808583E+03  energy without entropy=  -0.460909960414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1030494E-04  (-0.1023576E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6169
  0.6169

  free energy =  -0.461167818888E+03  energy without entropy=  -0.460909969270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0171: real time    1.0174
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1465: real time    1.1667

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4580079E-07  (-0.2059253E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0630529 magnetization 

  free energy =  -0.461167818934E+03  energy without entropy=  -0.460909968832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.16014  -627.08302  -626.31080    -2.82007     0.50983    -1.83242
  Hartree     5.32679     4.09969     7.36529    -1.57715     0.44277    -1.45304
  E(xc)    -439.55305  -439.57350  -439.60206    -0.00450     0.00909    -0.00177
  Local      22.29658    23.53093    16.68759     3.74719    -0.65845     3.58013
  n-local   377.92520   377.92520   377.92520     0.00000     0.00000     0.00000
  augment    17.16432    17.16432    17.16432     0.00000     0.00000     0.00000
  Kinetic   620.65694   620.32511   623.48168     0.58592    -0.34779     0.50380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.74516     8.47724     8.79974    -0.06862    -0.04455     0.79670
  in kB       3.37397     2.66185     2.76311    -0.02155    -0.01399     0.25016
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.81 kB
  Total+kin.     5.403       4.361       4.655       0.001      -0.064       0.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16781893 eV

  energy  without entropy=     -460.90996883  energy(sigma->0) =     -461.03889388
 
 d Force =-0.4938271E-03[-0.178E-01, 0.168E-01]  d Energy =-0.5032101E-03 0.938E-05
 d Force =-0.5626143E-01[-0.926E-01,-0.199E-01]  d Ewald  =-0.5626102E-01-0.409E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2150


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.167819  see above
  kinetic energy EKIN   =         8.903929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.64 K)
  nose potential ES     =        -9.099394
  nose kinetic   EPS    =         0.017612
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345672 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3813: real time    0.5851
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        802.89        796.72

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1608: real time    6.5665


--------------------------------------- Iteration   2797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5362: real time    1.5364
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7127: real time    1.7503

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2147903E-02  (-0.6726123E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630186 magnetization 

  free energy =  -0.461169966791E+03  energy without entropy=  -0.460911767973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0738: real time    1.0740
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9579351E-05  (-0.9562714E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.7138

  free energy =  -0.461169976370E+03  energy without entropy=  -0.460911777188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9395: real time    0.9399
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0676: real time    1.0908

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8540746E-07  (-0.1682717E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0630223 magnetization 

  free energy =  -0.461169976456E+03  energy without entropy=  -0.460911777429E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16905  -627.01811  -626.31583    -2.93005     0.59057    -1.80818
  Hartree     5.33442     4.14174     7.37517    -1.61221     0.47437    -1.48508
  E(xc)    -439.55192  -439.57423  -439.59961    -0.00541     0.00812    -0.00181
  Local      22.33021    23.38558    16.69347     3.79843    -0.74522     3.63064
  n-local   377.92011   377.92011   377.92011     0.00000     0.00000     0.00000
  augment    17.16407    17.16407    17.16407     0.00000     0.00000     0.00000
  Kinetic   620.57814   620.44122   623.42617     0.61114    -0.32490     0.49030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.69448     8.54890     8.75206    -0.13811     0.00295     0.82588
  in kB       3.35806     2.68435     2.74814    -0.04337     0.00092     0.25932
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.79 kB
  Total+kin.     5.369       4.370       4.620      -0.010      -0.045       0.330


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16997646 eV

  energy  without entropy=     -460.91177743  energy(sigma->0) =     -461.04087694
 
 d Force = 0.2161804E-02[-0.150E-01, 0.193E-01]  d Energy = 0.2157522E-02 0.428E-05
 d Force =-0.5097486E-01[-0.871E-01,-0.149E-01]  d Ewald  =-0.5097539E-01 0.529E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2218


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.169976  see above
  kinetic energy EKIN   =         8.830862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.37 K)
  nose potential ES     =        -9.017021
  nose kinetic   EPS    =         0.010926
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345208 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6077
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        803.05        797.73

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0332: real time    6.4618


--------------------------------------- Iteration   2798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5821: real time    1.5825
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7583: real time    1.7980

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4887249E-02  (-0.7524970E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0629751 magnetization 

  free energy =  -0.461174863619E+03  energy without entropy=  -0.460916310396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1250: real time    0.1394
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0749: real time    1.0750
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2930: real time    1.3101

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1133571E-04  (-0.1131899E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0629796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  0.6786

  free energy =  -0.461174874955E+03  energy without entropy=  -0.460916321870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9849: real time    0.9851
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1124: real time    1.1314

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1006179E-06  (-0.1951089E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0629796 magnetization 

  free energy =  -0.461174875055E+03  energy without entropy=  -0.460916321201E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.18191  -626.95266  -626.32308    -3.03802     0.67427    -1.77422
  Hartree     5.34485     4.18204     7.38057    -1.64378     0.50623    -1.51369
  E(xc)    -439.54936  -439.57537  -439.59788    -0.00647     0.00722    -0.00202
  Local      22.35864    23.24380    16.71110     3.83814    -0.83333     3.66919
  n-local   377.91193   377.91193   377.91193     0.00000     0.00000     0.00000
  augment    17.16374    17.16374    17.16374     0.00000     0.00000     0.00000
  Kinetic   620.49792   620.56571   623.36194     0.63457    -0.30402     0.47970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.63432     8.62769     8.69682    -0.21556     0.05036     0.85896
  in kB       3.33917     2.70909     2.73080    -0.06769     0.01581     0.26971
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.77 kB
  Total+kin.     5.337       4.385       4.587      -0.022      -0.027       0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17487506 eV

  energy  without entropy=     -460.91632120  energy(sigma->0) =     -461.04559813
 
 d Force = 0.4894722E-02[-0.122E-01, 0.220E-01]  d Energy = 0.4898600E-02-0.388E-05
 d Force =-0.4534209E-01[-0.812E-01,-0.944E-02]  d Ewald  =-0.4534382E-01 0.173E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2129


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0122

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.174875  see above
  kinetic energy EKIN   =         8.779497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.77 K)
  nose potential ES     =        -8.955007
  nose kinetic   EPS    =         0.005495
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344890 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5666
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.77        798.05

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.1406: real time    6.5441


--------------------------------------- Iteration   2799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1248
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.6145: real time    1.6148
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7910: real time    1.8363

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.7641883E-02  (-0.7707028E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0629268 magnetization 

  free energy =  -0.461182516838E+03  energy without entropy=  -0.460923618761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0509: real time    1.0513
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2416: real time    1.2609

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9412347E-05  (-0.9392531E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0629296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  0.7614

  free energy =  -0.461182526250E+03  energy without entropy=  -0.460923626275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9760: real time    0.9762
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0985: real time    1.1182

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8754796E-07  (-0.1639109E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0629296 magnetization 

  free energy =  -0.461182526338E+03  energy without entropy=  -0.460923627286E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.19814  -626.88782  -626.33217    -3.14361     0.76015    -1.73106
  Hartree     5.35258     4.22359     7.38317    -1.67170     0.53805    -1.53872
  E(xc)    -439.54558  -439.57673  -439.59655    -0.00767     0.00638    -0.00249
  Local      22.38717    23.10359    16.73819     3.86622    -0.92213     3.69573
  n-local   377.90160   377.90160   377.90160     0.00000     0.00000     0.00000
  augment    17.16332    17.16332    17.16332     0.00000     0.00000     0.00000
  Kinetic   620.41705   620.69699   623.28978     0.65659    -0.28503     0.47197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.56651     8.71304     8.63585    -0.30017     0.09741     0.89543
  in kB       3.31788     2.73589     2.71165    -0.09425     0.03059     0.28116
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.76 kB
  Total+kin.     5.306       4.405       4.558      -0.035      -0.010       0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18252634 eV

  energy  without entropy=     -460.92362729  energy(sigma->0) =     -461.05307681
 
 d Force = 0.7653784E-02[-0.936E-02, 0.247E-01]  d Energy = 0.7651282E-02 0.250E-05
 d Force =-0.3951235E-01[-0.753E-01,-0.374E-02]  d Ewald  =-0.3951501E-01 0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.182526  see above
  kinetic energy EKIN   =         8.750649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.88 K)
  nose potential ES     =        -8.914621
  nose kinetic   EPS    =         0.001789
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344709 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3792: real time    0.5230
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        803.67        798.40

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1149: real time    6.4512


--------------------------------------- Iteration   2800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1235
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.6002: real time    1.6004
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7772: real time    1.8188

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1033318E-01  (-0.8267731E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0628758 magnetization 

  free energy =  -0.461192859428E+03  energy without entropy=  -0.460933640326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1176
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2564: real time    1.2844

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8883990E-05  (-0.8850790E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0628730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966

  free energy =  -0.461192868312E+03  energy without entropy=  -0.460933650588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9569: real time    0.9571
       DOS:  cpu time    0.0023: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.0808: real time    1.0994

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.6186838E-07  (-0.1649458E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0628730 magnetization 

  free energy =  -0.461192868374E+03  energy without entropy=  -0.460933648764E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.21709  -626.82468  -626.34273    -3.24645     0.84739    -1.67931
  Hartree     5.36360     4.26257     7.38116    -1.69598     0.56984    -1.56009
  E(xc)    -439.54118  -439.57824  -439.59532    -0.00894     0.00561    -0.00323
  Local      22.40892    22.96990    16.77624     3.88308    -1.01114     3.71043
  n-local   377.89144   377.89144   377.89144     0.00000     0.00000     0.00000
  augment    17.16282    17.16282    17.16282     0.00000     0.00000     0.00000
  Kinetic   620.33712   620.83404   623.20947     0.67710    -0.26816     0.46681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.49413     8.80635     8.57157    -0.39118     0.14355     0.93461
  in kB       3.29515     2.76519     2.69147    -0.12283     0.04508     0.29347
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.75 kB
  Total+kin.     5.278       4.433       4.533      -0.050       0.007       0.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19286837 eV

  energy  without entropy=     -460.93364876  energy(sigma->0) =     -461.06325857
 
 d Force = 0.1034868E-01[-0.668E-02, 0.274E-01]  d Energy = 0.1034204E-01 0.664E-05
 d Force =-0.3362986E-01[-0.693E-01, 0.209E-02]  d Ewald  =-0.3363310E-01 0.324E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.192868  see above
  kinetic energy EKIN   =         8.744675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.69 K)
  nose potential ES     =        -8.896575
  nose kinetic   EPS    =         0.000097
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344672 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5394
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.81        798.36

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1089: real time    6.4562


--------------------------------------- Iteration   2801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6091: real time    1.6093
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7853: real time    1.8249

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1287420E-01  (-0.9343322E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0628128 magnetization 

  free energy =  -0.461205742509E+03  energy without entropy=  -0.460946247572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0711: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1194556E-04  (-0.1194174E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0628095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  0.7985

  free energy =  -0.461205754455E+03  energy without entropy=  -0.460946257493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9978: real time    0.9982
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1236: real time    1.1433

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1249005E-06  (-0.1915818E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0628095 magnetization 

  free energy =  -0.461205754580E+03  energy without entropy=  -0.460946258653E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23807  -626.76428  -626.35431    -3.34616     0.93510    -1.61967
  Hartree     5.37209     4.30252     7.37651    -1.71670     0.60129    -1.57779
  E(xc)    -439.53682  -439.57991  -439.59395    -0.01019     0.00491    -0.00423
  Local      22.42952    22.83996    16.82243     3.88902    -1.09965     3.71342
  n-local   377.87107   377.87107   377.87107     0.00000     0.00000     0.00000
  augment    17.16224    17.16224    17.16224     0.00000     0.00000     0.00000
  Kinetic   620.25880   620.97522   623.12250     0.69645    -0.25307     0.46426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40733     8.89534     8.49500    -0.48758     0.18858     0.97599
  in kB       3.26790     2.79313     2.66743    -0.15310     0.05921     0.30646
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.74 kB
  Total+kin.     5.251       4.463       4.510      -0.065       0.022       0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20575458 eV

  energy  without entropy=     -460.94625865  energy(sigma->0) =     -461.07600662
 
 d Force = 0.1289723E-01[-0.413E-02, 0.299E-01]  d Energy = 0.1288621E-01 0.110E-04
 d Force =-0.2783492E-01[-0.636E-01, 0.791E-02]  d Ewald  =-0.2783914E-01 0.421E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.205755  see above
  kinetic energy EKIN   =         8.761490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.21 K)
  nose potential ES     =        -8.901016
  nose kinetic   EPS    =         0.000502
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344779 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.5687
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        802.27        798.75

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1600: real time    6.5383


--------------------------------------- Iteration   2802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5690: real time    1.5692
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7446: real time    1.7855

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1525113E-01  (-0.8781403E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627393 magnetization 

  free energy =  -0.461221005584E+03  energy without entropy=  -0.460961290012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8166954E-05  (-0.8131564E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  0.6649

  free energy =  -0.461221013751E+03  energy without entropy=  -0.460961301742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9075: real time    0.9079
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0282: real time    1.0492

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4658887E-07  (-0.1512566E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0627335 magnetization 

  free energy =  -0.461221013797E+03  energy without entropy=  -0.460961299183E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.26034  -626.70757  -626.36647    -3.44235     1.02235    -1.55289
  Hartree     5.38422     4.33947     7.36691    -1.73374     0.63220    -1.59167
  E(xc)    -439.53307  -439.58188  -439.59216    -0.01137     0.00428    -0.00539
  Local      22.44188    22.71864    16.87862     3.88437    -1.18686     3.70487
  n-local   377.84882   377.84882   377.84882     0.00000     0.00000     0.00000
  augment    17.16155    17.16155    17.16155     0.00000     0.00000     0.00000
  Kinetic   620.18372   621.11919   623.02888     0.71445    -0.24006     0.46388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31529     8.98672     8.41465    -0.58864     0.23192     1.01880
  in kB       3.23900     2.82182     2.64220    -0.18483     0.07282     0.31990
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.74 kB
  Total+kin.     5.227       4.498       4.492      -0.082       0.037       0.387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22101380 eV

  energy  without entropy=     -460.96129918  energy(sigma->0) =     -461.09115649
 
 d Force = 0.1527546E-01[-0.178E-02, 0.323E-01]  d Energy = 0.1525922E-01 0.162E-04
 d Force =-0.2228078E-01[-0.581E-01, 0.136E-01]  d Ewald  =-0.2228576E-01 0.498E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.221014  see above
  kinetic energy EKIN   =         8.800637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.43 K)
  nose potential ES     =        -8.927529
  nose kinetic   EPS    =         0.002880
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345026 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5748
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        801.72        798.40

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0090: real time    6.3977


--------------------------------------- Iteration   2803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0275
     EDDAV:  cpu time    1.5731: real time    1.5734
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7487: real time    1.7904

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1732876E-01  (-0.8583669E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0626553 magnetization 

  free energy =  -0.461238342511E+03  energy without entropy=  -0.460978485243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0648
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2771

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6448056E-05  (-0.6444697E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0626439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8207
  0.8207

  free energy =  -0.461238348959E+03  energy without entropy=  -0.460978489399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1059
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9132: real time    0.9138
       DOS:  cpu time    0.0024: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time    1.0306: real time    1.0730

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.6415394E-07  (-0.1099039E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0626439 magnetization 

  free energy =  -0.461238349023E+03  energy without entropy=  -0.460978491816E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3444
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.3015
    FORHAR:  cpu time    0.2266: real time    0.2319
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.28310  -626.65542  -626.37873    -3.53458     1.10817    -1.47980
  Hartree     5.39412     4.37709     7.35459    -1.74701     0.66227    -1.60175
  E(xc)    -439.53012  -439.58430  -439.58976    -0.01251     0.00374    -0.00664
  Local      22.45169    22.60268    16.94161     3.86942    -1.27212     3.68505
  n-local   377.82789   377.82789   377.82789     0.00000     0.00000     0.00000
  augment    17.16075    17.16075    17.16075     0.00000     0.00000     0.00000
  Kinetic   620.11255   621.26438   622.93031     0.73139    -0.22879     0.46556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22229     9.08158     8.33516    -0.69329     0.27327     1.06244
  in kB       3.20979     2.85161     2.61724    -0.21769     0.08581     0.33360
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.74 kB
  Total+kin.     5.206       4.538       4.479      -0.099       0.050       0.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23834902 eV

  energy  without entropy=     -460.97849182  energy(sigma->0) =     -461.10842042
 
 d Force = 0.1732411E-01[ 0.120E-03, 0.345E-01]  d Energy = 0.1733523E-01-0.111E-04
 d Force =-0.1711650E-01[-0.532E-01, 0.189E-01]  d Ewald  =-0.1712228E-01 0.577E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0431

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.238349  see above
  kinetic energy EKIN   =         8.861147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.31 K)
  nose potential ES     =        -8.975148
  nose kinetic   EPS    =         0.006914
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345436 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5448
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        801.64        798.20

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0105: real time    6.7344


--------------------------------------- Iteration   2804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1223
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5627: real time    1.5629
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7381: real time    1.7806

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1895488E-01  (-0.8821909E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625595 magnetization 

  free energy =  -0.461257303837E+03  energy without entropy=  -0.460997389617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5925507E-05  (-0.5857367E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269

  free energy =  -0.461257309763E+03  energy without entropy=  -0.460997399626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1104
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9384: real time    0.9387
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0639: real time    1.0782

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6934897E-09  (-0.1310507E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0625491 magnetization 

  free energy =  -0.461257309763E+03  energy without entropy=  -0.460997396133E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.30553  -626.60862  -626.39060    -3.62240     1.19156    -1.40127
  Hartree     5.40785     4.41150     7.33795    -1.75665     0.69135    -1.60792
  E(xc)    -439.52787  -439.58723  -439.58665    -0.01368     0.00329    -0.00790
  Local      22.45194    22.49664    17.01248     3.84493    -1.35468     3.65420
  n-local   377.79739   377.79739   377.79739     0.00000     0.00000     0.00000
  augment    17.15994    17.15994    17.15994     0.00000     0.00000     0.00000
  Kinetic   620.04702   621.40955   622.82746     0.74722    -0.21945     0.46897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11925     9.16769     8.24647    -0.80058     0.31207     1.10609
  in kB       3.17744     2.87865     2.58939    -0.25138     0.09799     0.34731
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.75 kB
  Total+kin.     5.187       4.579       4.469      -0.116       0.062       0.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25730976 eV

  energy  without entropy=     -460.99739613  energy(sigma->0) =     -461.12735295
 
 d Force = 0.1893851E-01[ 0.160E-02, 0.363E-01]  d Energy = 0.1896074E-01-0.222E-04
 d Force =-0.1248335E-01[-0.488E-01, 0.238E-01]  d Ewald  =-0.1248985E-01 0.650E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.257310  see above
  kinetic energy EKIN   =         8.941576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.81 K)
  nose potential ES     =        -9.042379
  nose kinetic   EPS    =         0.012125
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345987 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5571
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        801.72        797.77

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0528: real time    6.4085


--------------------------------------- Iteration   2805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5754: real time    1.5757
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7511: real time    1.7879

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2006106E-01  (-0.1027856E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0624683 magnetization 

  free energy =  -0.461277370823E+03  energy without entropy=  -0.461017501407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2647

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6808811E-05  (-0.6788655E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0624572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  0.7329

  free energy =  -0.461277377632E+03  energy without entropy=  -0.461017504786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9106: real time    0.9109
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0383: real time    1.0566

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.6091796E-07  (-0.1168882E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0624572 magnetization 

  free energy =  -0.461277377693E+03  energy without entropy=  -0.461017507638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.32678  -626.56785  -626.40160    -3.70533     1.27151    -1.31824
  Hartree     5.41997     4.44639     7.31852    -1.76255     0.71923    -1.61019
  E(xc)    -439.52602  -439.59058  -439.58294    -0.01492     0.00292    -0.00917
  Local      22.44786    22.39702    17.08881     3.81127    -1.43393     3.61277
  n-local   377.76992   377.76992   377.76992     0.00000     0.00000     0.00000
  augment    17.15917    17.15917    17.15917     0.00000     0.00000     0.00000
  Kinetic   619.98786   621.55338   622.72209     0.76208    -0.21164     0.47392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02050     9.25595     8.16249    -0.90945     0.34808     1.14909
  in kB       3.14643     2.90636     2.56302    -0.28557     0.10930     0.36081
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.75 kB
  Total+kin.     5.173       4.624       4.465      -0.134       0.072       0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27737769 eV

  energy  without entropy=     -461.01750764  energy(sigma->0) =     -461.14744267
 
 d Force = 0.2007173E-01[ 0.256E-02, 0.376E-01]  d Energy = 0.2006793E-01 0.380E-05
 d Force =-0.8516979E-02[-0.451E-01, 0.281E-01]  d Ewald  =-0.8523656E-02 0.668E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.277378  see above
  kinetic energy EKIN   =         9.040063
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.87 K)
  nose potential ES     =        -9.127236
  nose kinetic   EPS    =         0.017925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346625 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3810: real time    0.5886
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        802.66        798.09

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0216: real time    6.4170


--------------------------------------- Iteration   2806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5653: real time    1.5656
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7414: real time    1.7811

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2061202E-01  (-0.9604874E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0623870 magnetization 

  free energy =  -0.461297989648E+03  energy without entropy=  -0.461038266205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0720: real time    1.0724
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2833

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8030882E-05  (-0.7992861E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0623731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.461297997679E+03  energy without entropy=  -0.461038278677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1004
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9176: real time    0.9178
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0367: real time    1.0465

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5277070E-07  (-0.1467570E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0623731 magnetization 

  free energy =  -0.461297997732E+03  energy without entropy=  -0.461038275204E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.34597  -626.53369  -626.41121    -3.78287     1.34700    -1.23166
  Hartree     5.43563     4.47837     7.29480    -1.76468     0.74577    -1.60855
  E(xc)    -439.52432  -439.59405  -439.57891    -0.01623     0.00262    -0.01046
  Local      22.43341    22.30745    17.17159     3.76910    -1.50918     3.56123
  n-local   377.73398   377.73398   377.73398     0.00000     0.00000     0.00000
  augment    17.15847    17.15847    17.15847     0.00000     0.00000     0.00000
  Kinetic   619.93678   621.69464   622.61492     0.77571    -0.20548     0.47999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91648     9.33367     8.07215    -1.01897     0.38074     1.19056
  in kB       3.11377     2.93077     2.53465    -0.31996     0.11955     0.37384
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.76 kB
  Total+kin.     5.161       4.668       4.464      -0.152       0.081       0.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29799773 eV

  energy  without entropy=     -461.03827520  energy(sigma->0) =     -461.16813647
 
 d Force = 0.2060280E-01[ 0.284E-02, 0.384E-01]  d Energy = 0.2062004E-01-0.172E-04
 d Force =-0.5337245E-02[-0.423E-01, 0.317E-01]  d Ewald  =-0.5344612E-02 0.737E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.297998  see above
  kinetic energy EKIN   =         9.154232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.42 K)
  nose potential ES     =        -9.227288
  nose kinetic   EPS    =         0.023673
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347381 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3812: real time    0.5783
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        802.73        798.01

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0314: real time    6.4036


--------------------------------------- Iteration   2807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5521: real time    1.5524
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7282: real time    1.7653

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2051099E-01  (-0.9563986E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623211 magnetization 

  free energy =  -0.461318508672E+03  energy without entropy=  -0.461059045054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1083
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0590: real time    1.0593
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0046: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2439: real time    1.2621

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6119655E-05  (-0.6104202E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  0.7524

  free energy =  -0.461318514792E+03  energy without entropy=  -0.461059047427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9015: real time    0.9019
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0105: real time    1.0491

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.6350137E-07  (-0.1066984E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623029 magnetization 

  free energy =  -0.461318514855E+03  energy without entropy=  -0.461059050885E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.36223  -626.50658  -626.41901    -3.85445     1.41705    -1.14252
  Hartree     5.44990     4.51089     7.26827    -1.76316     0.77049    -1.60307
  E(xc)    -439.52267  -439.59713  -439.57496    -0.01757     0.00240    -0.01179
  Local      22.41332    22.22431    17.25855     3.71910    -1.57953     3.50017
  n-local   377.70137   377.70137   377.70137     0.00000     0.00000     0.00000
  augment    17.15787    17.15787    17.15787     0.00000     0.00000     0.00000
  Kinetic   619.89429   621.83233   622.50786     0.78819    -0.20051     0.48703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82035     9.41157     7.98847    -1.12790     0.40990     1.22982
  in kB       3.08359     2.95523     2.50838    -0.35416     0.12871     0.38616
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.78 kB
  Total+kin.     5.154       4.714       4.468      -0.170       0.088       0.455


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31851486 eV

  energy  without entropy=     -461.05905089  energy(sigma->0) =     -461.18878287
 
 d Force = 0.2052731E-01[ 0.259E-02, 0.385E-01]  d Energy = 0.2051712E-01 0.102E-04
 d Force =-0.3047024E-02[-0.405E-01, 0.344E-01]  d Ewald  =-0.3054700E-02 0.768E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2335


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.318515  see above
  kinetic energy EKIN   =         9.281307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.37 K)
  nose potential ES     =        -9.339718
  nose kinetic   EPS    =         0.028740
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348186 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.5949
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        802.15        797.97

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9702: real time    6.4242


--------------------------------------- Iteration   2808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1474
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5826: real time    1.5830
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7579: real time    1.8252

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1975970E-01  (-0.1115936E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0622684 magnetization 

  free energy =  -0.461338274489E+03  energy without entropy=  -0.461079173821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0613: real time    1.0616
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8770155E-05  (-0.8724681E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0622452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.461338283260E+03  energy without entropy=  -0.461079187271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9577: real time    0.9579
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0770: real time    1.0987

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.5800575E-07  (-0.1629710E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0622452 magnetization 

  free energy =  -0.461338283318E+03  energy without entropy=  -0.461079183395E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.37471  -626.48684  -626.42456    -3.91951     1.48068    -1.05182
  Hartree     5.46801     4.54055     7.23781    -1.75799     0.79331    -1.59371
  E(xc)    -439.52131  -439.59926  -439.57151    -0.01886     0.00224    -0.01313
  Local      22.38166    22.15100    17.35016     3.66201    -1.64441     3.43005
  n-local   377.66915   377.66915   377.66915     0.00000     0.00000     0.00000
  augment    17.15736    17.15736    17.15736     0.00000     0.00000     0.00000
  Kinetic   619.86160   621.96518   622.40213     0.79915    -0.19677     0.49451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73027     9.48565     7.90903    -1.23520     0.43505     1.26589
  in kB       3.05530     2.97849     2.48343    -0.38785     0.13661     0.39749
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.80 kB
  Total+kin.     5.152       4.761       4.478      -0.188       0.093       0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33828332 eV

  energy  without entropy=     -461.07918340  energy(sigma->0) =     -461.20873336
 
 d Force = 0.1976834E-01[ 0.150E-02, 0.380E-01]  d Energy = 0.1976846E-01-0.126E-06
 d Force =-0.1709664E-02[-0.396E-01, 0.362E-01]  d Ewald  =-0.1717652E-02 0.799E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.338283  see above
  kinetic energy EKIN   =         9.418040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.61 K)
  nose potential ES     =        -9.461388
  nose kinetic   EPS    =         0.032575
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349057 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5839
    FEWALD:  cpu time    0.0236: real time    0.0247

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        802.73        798.44

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0864: real time    6.5096


--------------------------------------- Iteration   2809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1196
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.3953: real time    1.3956
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5710: real time    1.6111

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.1821708E-01  (-0.9991106E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0622261 magnetization 

  free energy =  -0.461356500344E+03  energy without entropy=  -0.461097870837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0477: real time    1.0479
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2349: real time    1.2587

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3562112E-05  (-0.3531273E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0622068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  0.7700

  free energy =  -0.461356503907E+03  energy without entropy=  -0.461097869374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.7937: real time    0.7946
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9160: real time    0.9346

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.1781746E-07  (-0.6815659E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0622068 magnetization 

  free energy =  -0.461356503924E+03  energy without entropy=  -0.461097873701E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.38257  -626.47463  -626.42753    -3.97745     1.53696    -0.96058
  Hartree     5.48489     4.57099     7.20467    -1.74909     0.81404    -1.58054
  E(xc)    -439.52073  -439.60012  -439.56900    -0.02005     0.00213    -0.01442
  Local      22.34353    22.08336    17.44439     3.59841    -1.70335     3.35150
  n-local   377.64534   377.64534   377.64534     0.00000     0.00000     0.00000
  augment    17.15703    17.15703    17.15703     0.00000     0.00000     0.00000
  Kinetic   619.83896   622.09265   622.29951     0.80854    -0.19379     0.50220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65496     9.56313     7.84292    -1.33963     0.45599     1.29816
  in kB       3.03165     3.00282     2.46267    -0.42064     0.14318     0.40762
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.82 kB
  Total+kin.     5.155       4.810       4.494      -0.205       0.096       0.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35650392 eV

  energy  without entropy=     -461.09787370  energy(sigma->0) =     -461.22718881
 
 d Force = 0.1823549E-01[-0.293E-03, 0.368E-01]  d Energy = 0.1822061E-01 0.149E-04
 d Force =-0.1377385E-02[-0.397E-01, 0.370E-01]  d Ewald  =-0.1385603E-02 0.822E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.356504  see above
  kinetic energy EKIN   =         9.560723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.05 K)
  nose potential ES     =        -9.588926
  nose kinetic   EPS    =         0.034763
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349943 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5762
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        803.01        798.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.6959: real time    6.0960


--------------------------------------- Iteration   2810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1231
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5092: real time    1.5096
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6853: real time    1.7287

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1598689E-01  (-0.1041421E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0622131 magnetization 

  free energy =  -0.461372490800E+03  energy without entropy=  -0.461114420861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1201
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0823: real time    1.0826
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2735: real time    1.2969

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4760122E-05  (-0.4723180E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0621849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.461372495560E+03  energy without entropy=  -0.461114430972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8873: real time    0.8875
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0151: real time    1.0310

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1296030E-08  (-0.1000382E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0621849 magnetization 

  free energy =  -0.461372495558E+03  energy without entropy=  -0.461114426682E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2280: real time    0.2282
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.38509  -626.46997  -626.42761    -4.02766     1.58505    -0.86978
  Hartree     5.50557     4.59912     7.16789    -1.73676     0.83258    -1.56369
  E(xc)    -439.52154  -439.59983  -439.56779    -0.02115     0.00204    -0.01564
  Local      22.29343    22.02420    17.54166     3.52946    -1.75593     3.26535
  n-local   377.62268   377.62268   377.62268     0.00000     0.00000     0.00000
  augment    17.15683    17.15683    17.15683     0.00000     0.00000     0.00000
  Kinetic   619.82736   622.21375   622.20114     0.81596    -0.19152     0.50965
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58775     9.63529     7.78330    -1.44015     0.47223     1.32589
  in kB       3.01055     3.02548     2.44395    -0.45221     0.14828     0.41633
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.84 kB
  Total+kin.     5.161       4.858       4.514      -0.223       0.097       0.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37249556 eV

  energy  without entropy=     -461.11442668  energy(sigma->0) =     -461.24346112
 
 d Force = 0.1598715E-01[-0.281E-02, 0.348E-01]  d Energy = 0.1599163E-01-0.448E-05
 d Force =-0.2045189E-02[-0.409E-01, 0.368E-01]  d Ewald  =-0.2053709E-02 0.852E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.372496  see above
  kinetic energy EKIN   =         9.705377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.54 K)
  nose potential ES     =        -9.718809
  nose kinetic   EPS    =         0.035074
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350854 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5695
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        802.42        798.48

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9668: real time    6.3509


--------------------------------------- Iteration   2811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.3481: real time    1.3484
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5239: real time    1.5625

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.1298892E-01  (-0.1030829E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0622056 magnetization 

  free energy =  -0.461385484481E+03  energy without entropy=  -0.461128059914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2696

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3427557E-05  (-0.3404801E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0621790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475

  free energy =  -0.461385487908E+03  energy without entropy=  -0.461128058867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8186: real time    0.8187
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9441: real time    0.9664

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1865374E-08  (-0.6957799E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0621790 magnetization 

  free energy =  -0.461385487910E+03  energy without entropy=  -0.461128063153E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0619
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.38159  -626.47274  -626.42466    -4.06953     1.62418    -0.78041
  Hartree     5.52551     4.62816     7.12856    -1.72106     0.84850    -1.54324
  E(xc)    -439.52407  -439.59895  -439.56816    -0.02223     0.00195    -0.01681
  Local      22.23605    21.96962    17.64024     3.45588    -1.80139     3.17232
  n-local   377.59450   377.59450   377.59450     0.00000     0.00000     0.00000
  augment    17.15678    17.15678    17.15678     0.00000     0.00000     0.00000
  Kinetic   619.82653   622.32819   622.10869     0.82123    -0.18957     0.51671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52223     9.69408     7.72446    -1.53570     0.48367     1.34856
  in kB       2.98997     3.04394     2.42548    -0.48221     0.15187     0.42345
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.87 kB
  Total+kin.     5.168       4.900       4.534      -0.240       0.096       0.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38548791 eV

  energy  without entropy=     -461.12806315  energy(sigma->0) =     -461.25677553
 
 d Force = 0.1298327E-01[-0.613E-02, 0.321E-01]  d Energy = 0.1299235E-01-0.908E-05
 d Force =-0.3681036E-02[-0.430E-01, 0.356E-01]  d Ewald  =-0.3689628E-02 0.859E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.385488  see above
  kinetic energy EKIN   =         9.847726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.96 K)
  nose potential ES     =        -9.847468
  nose kinetic   EPS    =         0.033481
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351749 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5788
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        801.52        798.05

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.6982: real time    6.0903


--------------------------------------- Iteration   2812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4404: real time    1.4406
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6162: real time    1.6532

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.9255715E-02  (-0.1009295E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622162 magnetization 

  free energy =  -0.461394743623E+03  energy without entropy=  -0.461138026055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0587: real time    1.0593
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3522754E-05  (-0.3476221E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.461394747146E+03  energy without entropy=  -0.461138036805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1127
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8219: real time    0.8221
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9446: real time    0.9632

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.2257048E-07  (-0.7991212E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621915 magnetization 

  free energy =  -0.461394747124E+03  energy without entropy=  -0.461138031850E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.37153  -626.48262  -626.41860    -4.10244     1.65371    -0.69339
  Hartree     5.54879     4.65527     7.08573    -1.70194     0.86182    -1.51925
  E(xc)    -439.52822  -439.59832  -439.57012    -0.02327     0.00185    -0.01797
  Local      22.16709    21.92219    17.74059     3.37835    -1.83952     3.07327
  n-local   377.56949   377.56949   377.56949     0.00000     0.00000     0.00000
  augment    17.15691    17.15691    17.15691     0.00000     0.00000     0.00000
  Kinetic   619.83707   622.43501   622.02353     0.82394    -0.18801     0.52283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.46810     9.74644     7.67603    -1.62535     0.48985     1.36550
  in kB       2.97298     3.06038     2.41027    -0.51036     0.15381     0.42877
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.89 kB
  Total+kin.     5.177       4.940       4.558      -0.256       0.093       0.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39474712 eV

  energy  without entropy=     -461.13803185  energy(sigma->0) =     -461.26638949
 
 d Force = 0.9270413E-02[-0.101E-01, 0.286E-01]  d Energy = 0.9259213E-02 0.112E-04
 d Force =-0.6214717E-02[-0.460E-01, 0.335E-01]  d Ewald  =-0.6223618E-02 0.890E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2159


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.394747  see above
  kinetic energy EKIN   =         9.983390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.18 K)
  nose potential ES     =        -9.971391
  nose kinetic   EPS    =         0.030174
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352574 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5753
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        801.91        797.77

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.8022: real time    6.2002


--------------------------------------- Iteration   2813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4656: real time    1.4662
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6414: real time    1.6783

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.4936126E-02  (-0.9256782E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622428 magnetization 

  free energy =  -0.461399683272E+03  energy without entropy=  -0.461143728503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0619: real time    1.0620
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2549: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3524540E-05  (-0.3514570E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  0.7088

  free energy =  -0.461399686797E+03  energy without entropy=  -0.461143729402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8516: real time    0.8518
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9806: real time    0.9949

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1790704E-07  (-0.6523067E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622161 magnetization 

  free energy =  -0.461399686815E+03  energy without entropy=  -0.461143732636E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3335: real time    0.3336
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.35449  -626.49921  -626.40955    -4.12581     1.67311    -0.60959
  Hartree     5.57103     4.68355     7.04039    -1.67948     0.87223    -1.49184
  E(xc)    -439.53356  -439.59895  -439.57343    -0.02419     0.00172    -0.01915
  Local      22.09132    21.87795    17.84119     3.29756    -1.86986     2.96904
  n-local   377.55140   377.55140   377.55140     0.00000     0.00000     0.00000
  augment    17.15714    17.15714    17.15714     0.00000     0.00000     0.00000
  Kinetic   619.85822   622.53441   621.94684     0.82393    -0.18640     0.52786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42956     9.79479     7.64249    -1.70799     0.49081     1.37632
  in kB       2.96088     3.07556     2.39974    -0.53631     0.15411     0.43216
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.92 kB
  Total+kin.     5.188       4.976       4.585      -0.272       0.088       0.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39968681 eV

  energy  without entropy=     -461.14373264  energy(sigma->0) =     -461.27170973
 
 d Force = 0.4920686E-02[-0.147E-01, 0.245E-01]  d Energy = 0.4939691E-02-0.190E-04
 d Force =-0.9516183E-02[-0.497E-01, 0.306E-01]  d Ewald  =-0.9524845E-02 0.866E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.399687  see above
  kinetic energy EKIN   =        10.108035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.05 K)
  nose potential ES     =       -10.087232
  nose kinetic   EPS    =         0.025530
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353354 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5883
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        802.58        798.20

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.8602: real time    6.2360


--------------------------------------- Iteration   2814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1181
    SETDIJ:  cpu time    0.0273: real time    0.0276
     EDDAV:  cpu time    1.4384: real time    1.4387
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6156: real time    1.6540

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.8363681E-04  (-0.8841023E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622804 magnetization 

  free energy =  -0.461399603160E+03  energy without entropy=  -0.461144438401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0816: real time    1.0820
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.2950

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3821052E-05  (-0.3778981E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.461399606981E+03  energy without entropy=  -0.461144448048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8564: real time    0.8566
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9831: real time    0.9965

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.5906713E-08  (-0.8045371E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622637 magnetization 

  free energy =  -0.461399606987E+03  energy without entropy=  -0.461144444315E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1236: real time    0.1237
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.33018  -626.52191  -626.39773    -4.13909     1.68202    -0.52980
  Hartree     5.59640     4.71042     6.99182    -1.65394     0.87982    -1.46121
  E(xc)    -439.53965  -439.60171  -439.57769    -0.02491     0.00160    -0.02033
  Local      22.00460    21.83898    17.94249     3.21442    -1.89238     2.86060
  n-local   377.54628   377.54628   377.54628     0.00000     0.00000     0.00000
  augment    17.15756    17.15756    17.15756     0.00000     0.00000     0.00000
  Kinetic   619.89014   622.62609   621.87980     0.82081    -0.18487     0.53137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41365     9.84422     7.63104    -1.78270     0.48618     1.38064
  in kB       2.95588     3.09108     2.39614    -0.55977     0.15266     0.43352
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.94 kB
  Total+kin.     5.204       5.010       4.616      -0.287       0.080       0.514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39960699 eV

  energy  without entropy=     -461.14444431  energy(sigma->0) =     -461.27202565
 
 d Force =-0.8945829E-04[-0.200E-01, 0.198E-01]  d Energy =-0.7982775E-04-0.963E-05
 d Force =-0.1341918E-01[-0.539E-01, 0.271E-01]  d Ewald  =-0.1342765E-01 0.847E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2188


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.399607  see above
  kinetic energy EKIN   =        10.217428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.45 K)
  nose potential ES     =       -10.191915
  nose kinetic   EPS    =         0.020070
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354025 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5551
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        803.01        798.63

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.8532: real time    6.2204


--------------------------------------- Iteration   2815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1238
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5057: real time    1.5062
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6819: real time    1.7267

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.5684899E-02  (-0.8722657E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623615 magnetization 

  free energy =  -0.461393922082E+03  energy without entropy=  -0.461139566096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0609: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5353113E-05  (-0.5306894E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.461393927435E+03  energy without entropy=  -0.461139567592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8747: real time    0.8752
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0015: real time    1.0189

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2399656E-07  (-0.1060393E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0623482 magnetization 

  free energy =  -0.461393927459E+03  energy without entropy=  -0.461139571639E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.29852  -626.54998  -626.38359    -4.14179     1.68020    -0.45472
  Hartree     5.62065     4.73867     6.94087    -1.62539     0.88439    -1.42754
  E(xc)    -439.54627  -439.60730  -439.58254    -0.02537     0.00154    -0.02142
  Local      21.91198    21.80153    18.04348     3.12951    -1.90689     2.74882
  n-local   377.53739   377.53739   377.53739     0.00000     0.00000     0.00000
  augment    17.15828    17.15828    17.15828     0.00000     0.00000     0.00000
  Kinetic   619.93155   622.71103   621.82339     0.81445    -0.18315     0.53328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40355     9.87813     7.62578    -1.84860     0.47609     1.37842
  in kB       2.95271     3.10173     2.39449    -0.58046     0.14949     0.43282
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.97 kB
  Total+kin.     5.217       5.036       4.646      -0.302       0.071       0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39392746 eV

  energy  without entropy=     -461.13957164  energy(sigma->0) =     -461.26674955
 
 d Force =-0.5661090E-02[-0.258E-01, 0.145E-01]  d Energy =-0.5679527E-02 0.184E-04
 d Force =-0.1771703E-01[-0.584E-01, 0.230E-01]  d Ewald  =-0.1772565E-01 0.862E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.393927  see above
  kinetic energy EKIN   =        10.307732
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.26 K)
  nose potential ES     =       -10.282742
  nose kinetic   EPS    =         0.014395
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354542 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6172
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        803.28        798.01

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9234: real time    6.3639


--------------------------------------- Iteration   2816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5692: real time    1.5696
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7457: real time    1.7851

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1156261E-01  (-0.8662379E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624785 magnetization 

  free energy =  -0.461382364824E+03  energy without entropy=  -0.461128807126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2387: real time    1.2745

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6547370E-05  (-0.6532202E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.461382371371E+03  energy without entropy=  -0.461128819612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9187: real time    0.9190
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0491: real time    1.0658

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4279582E-07  (-0.1212967E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624611 magnetization 

  free energy =  -0.461382371414E+03  energy without entropy=  -0.461128816074E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.25961  -626.58261  -626.36771    -4.13351     1.66760    -0.38495
  Hartree     5.64729     4.76579     6.88687    -1.59404     0.88602    -1.39105
  E(xc)    -439.55359  -439.61602  -439.58787    -0.02557     0.00162    -0.02235
  Local      21.81042    21.76747    18.14485     3.04353    -1.91352     2.63468
  n-local   377.53541   377.53541   377.53541     0.00000     0.00000     0.00000
  augment    17.15919    17.15919    17.15919     0.00000     0.00000     0.00000
  Kinetic   619.98152   622.78915   621.77820     0.80454    -0.18144     0.53327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40915     9.90689     7.63744    -1.90504     0.46028     1.36960
  in kB       2.95447     3.11076     2.39815    -0.59818     0.14453     0.43005
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.99 kB
  Total+kin.     5.231       5.056       4.677      -0.316       0.060       0.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38237141 eV

  energy  without entropy=     -461.12881607  energy(sigma->0) =     -461.25559374
 
 d Force =-0.1156851E-01[-0.318E-01, 0.867E-02]  d Energy =-0.1155605E-01-0.125E-04
 d Force =-0.2215571E-01[-0.630E-01, 0.187E-01]  d Ewald  =-0.2216417E-01 0.846E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1455: real time    0.2800


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.382371  see above
  kinetic energy EKIN   =        10.375798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.37 K)
  nose potential ES     =       -10.357486
  nose kinetic   EPS    =         0.009112
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354947 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5791
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        802.77        798.12

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0317: real time    6.5006


--------------------------------------- Iteration   2817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5406: real time    1.5410
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7156: real time    1.7538

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1763314E-01  (-0.8507184E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0626126 magnetization 

  free energy =  -0.461364738233E+03  energy without entropy=  -0.461111961774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1151
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0612: real time    1.0616
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6341691E-05  (-0.6305596E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0625995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5859
  0.5859

  free energy =  -0.461364744575E+03  energy without entropy=  -0.461111965931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9281: real time    0.9284
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0545: real time    1.0686

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2422212E-07  (-0.1266967E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0625995 magnetization 

  free energy =  -0.461364744599E+03  energy without entropy=  -0.461111969621E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.21375  -626.61885  -626.35087    -4.11391     1.64433    -0.32096
  Hartree     5.67235     4.79436     6.83044    -1.55989     0.88455    -1.35192
  E(xc)    -439.56172  -439.62770  -439.59379    -0.02559     0.00183    -0.02309
  Local      21.70501    21.73313    18.24627     2.95684    -1.91228     2.51893
  n-local   377.53391   377.53391   377.53391     0.00000     0.00000     0.00000
  augment    17.16028    17.16028    17.16028     0.00000     0.00000     0.00000
  Kinetic   620.03809   622.86185   621.74437     0.79102    -0.17955     0.53137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42268     9.92549     7.65911    -1.95153     0.43889     1.35434
  in kB       2.95872     3.11660     2.40496    -0.61278     0.13781     0.42526
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.01 kB
  Total+kin.     5.242       5.069       4.706      -0.329       0.046       0.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36474460 eV

  energy  without entropy=     -461.11196962  energy(sigma->0) =     -461.23835711
 
 d Force =-0.1764500E-01[-0.380E-01, 0.269E-02]  d Energy =-0.1762682E-01-0.182E-04
 d Force =-0.2645601E-01[-0.674E-01, 0.145E-01]  d Ewald  =-0.2646397E-01 0.796E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.364745  see above
  kinetic energy EKIN   =        10.419260
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.72 K)
  nose potential ES     =       -10.414469
  nose kinetic   EPS    =         0.004753
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355200 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.5751
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        802.97        797.89

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0128: real time    6.3974


--------------------------------------- Iteration   2818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5591: real time    1.5596
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7358: real time    1.7775

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2375330E-01  (-0.9021692E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627731 magnetization 

  free energy =  -0.461340991278E+03  energy without entropy=  -0.461088955488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1307
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2949

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8902340E-05  (-0.8870256E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6422
  0.6422

  free energy =  -0.461341000180E+03  energy without entropy=  -0.461088970326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0636: real time    1.0638
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1886: real time    1.2045

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5924176E-07  (-0.1578515E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627668 magnetization 

  free energy =  -0.461341000240E+03  energy without entropy=  -0.461088966452E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16144  -626.65769  -626.33400    -4.08277     1.61065    -0.26311
  Hartree     5.69898     4.82197     6.77098    -1.52315     0.88017    -1.31035
  E(xc)    -439.57061  -439.64169  -439.60062    -0.02543     0.00216    -0.02364
  Local      21.59340    21.70023    18.34876     2.86999    -1.90358     2.40242
  n-local   377.54255   377.54255   377.54255     0.00000     0.00000     0.00000
  augment    17.16158    17.16158    17.16158     0.00000     0.00000     0.00000
  Kinetic   620.10013   622.92928   621.72231     0.77357    -0.17770     0.52739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45310     9.94475     7.70007    -1.98779     0.41171     1.33271
  in kB       2.96827     3.12265     2.41782    -0.62417     0.12928     0.41847
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.02 kB
  Total+kin.     5.252       5.077       4.735      -0.341       0.031       0.508


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34100024 eV

  energy  without entropy=     -461.08896645  energy(sigma->0) =     -461.21498335
 
 d Force =-0.2373220E-01[-0.441E-01,-0.338E-02]  d Energy =-0.2374436E-01 0.122E-04
 d Force =-0.3032530E-01[-0.712E-01, 0.105E-01]  d Ewald  =-0.3033312E-01 0.782E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2245


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.341000  see above
  kinetic energy EKIN   =        10.436655
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.26 K)
  nose potential ES     =       -10.452618
  nose kinetic   EPS    =         0.001708
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355254 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.6194
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        804.02        797.89

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1713: real time    6.6589


--------------------------------------- Iteration   2819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1278
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5681: real time    1.5686
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7436: real time    1.7920

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2958863E-01  (-0.8891156E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629622 magnetization 

  free energy =  -0.461311411551E+03  energy without entropy=  -0.461060071627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0728
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8515295E-05  (-0.8517040E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.6856

  free energy =  -0.461311420066E+03  energy without entropy=  -0.461060077852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0059: real time    1.0061
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1203: real time    1.1511

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7137442E-07  (-0.1440109E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0629558 magnetization 

  free energy =  -0.461311420137E+03  energy without entropy=  -0.461060080643E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2958: real time    0.2963
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.10337  -626.69810  -626.31819    -4.03999     1.56697    -0.21164
  Hartree     5.72294     4.85145     6.70892    -1.48408     0.87274    -1.26663
  E(xc)    -439.57982  -439.65714  -439.60870    -0.02508     0.00253    -0.02403
  Local      21.48123    21.66494    18.45256     2.78336    -1.88767     2.28590
  n-local   377.56135   377.56135   377.56135     0.00000     0.00000     0.00000
  augment    17.16304    17.16304    17.16304     0.00000     0.00000     0.00000
  Kinetic   620.16507   622.99276   621.71173     0.75236    -0.17559     0.52152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.49897     9.96681     7.75923    -2.01342     0.37897     1.30512
  in kB       2.98267     3.12957     2.43639    -0.63221     0.11900     0.40981
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.04 kB
  Total+kin.     5.261       5.081       4.764      -0.352       0.015       0.501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31142014 eV

  energy  without entropy=     -461.06008064  energy(sigma->0) =     -461.18575039
 
 d Force =-0.2958531E-01[-0.499E-01,-0.930E-02]  d Energy =-0.2958010E-01-0.521E-05
 d Force =-0.3344455E-01[-0.741E-01, 0.726E-02]  d Ewald  =-0.3345208E-01 0.752E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.311420  see above
  kinetic energy EKIN   =        10.427582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.98 K)
  nose potential ES     =       -10.471504
  nose kinetic   EPS    =         0.000184
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355158 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5691
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        804.49        797.62

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1172: real time    6.5225


--------------------------------------- Iteration   2820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5859: real time    1.5863
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7616: real time    1.8024

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3508777E-01  (-0.9025716E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631702 magnetization 

  free energy =  -0.461276332295E+03  energy without entropy=  -0.461025622367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    1.0732: real time    1.0738
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2556: real time    1.2829

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1084308E-04  (-0.1081992E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.461276343138E+03  energy without entropy=  -0.461025640451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0202: real time    1.0206
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1420: real time    1.1663

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8161851E-07  (-0.1836424E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631704 magnetization 

  free energy =  -0.461276343220E+03  energy without entropy=  -0.461025635838E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.04041  -626.73907  -626.30466    -3.98558     1.51382    -0.16667
  Hartree     5.74807     4.87979     6.64399    -1.44301     0.86254    -1.22104
  E(xc)    -439.58874  -439.67310  -439.61809    -0.02447     0.00287    -0.02429
  Local      21.36560    21.62992    18.55862     2.69735    -1.86519     2.17018
  n-local   377.57813   377.57813   377.57813     0.00000     0.00000     0.00000
  augment    17.16473    17.16473    17.16473     0.00000     0.00000     0.00000
  Kinetic   620.23193   623.05197   621.71301     0.72719    -0.17341     0.51372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54782     9.98088     7.82424    -2.02852     0.34062     1.27190
  in kB       2.99801     3.13399     2.45681    -0.63696     0.10696     0.39938
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.04 kB
  Total+kin.     5.266       5.079       4.788      -0.361      -0.003       0.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27634322 eV

  energy  without entropy=     -461.02563584  energy(sigma->0) =     -461.15098953
 
 d Force =-0.3504645E-01[-0.553E-01,-0.148E-01]  d Energy =-0.3507692E-01 0.305E-04
 d Force =-0.3552685E-01[-0.759E-01, 0.489E-02]  d Ewald  =-0.3553364E-01 0.680E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.276343  see above
  kinetic energy EKIN   =        10.392653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.89 K)
  nose potential ES     =       -10.471352
  nose kinetic   EPS    =         0.000179
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354862 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3826: real time    0.6181
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        804.84        797.66

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1590: real time    6.5978


--------------------------------------- Iteration   2821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4993: real time    1.4998
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6747: real time    1.7130

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3994975E-01  (-0.8011316E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0634033 magnetization 

  free energy =  -0.461236393386E+03  energy without entropy=  -0.460986246336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0520: real time    1.0524
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2413: real time    1.2588

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6417374E-05  (-0.6410506E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0634059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673

  free energy =  -0.461236399803E+03  energy without entropy=  -0.460986252665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1133
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9078: real time    0.9081
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0352: real time    1.0500

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3018840E-07  (-0.1228749E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0634059 magnetization 

  free energy =  -0.461236399833E+03  energy without entropy=  -0.460986254764E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.97358  -626.77957  -626.29468    -3.91971     1.45185    -0.12819
  Hartree     5.76950     4.90981     6.57635    -1.39995     0.84938    -1.17373
  E(xc)    -439.59694  -439.68886  -439.62843    -0.02364     0.00311    -0.02440
  Local      21.25314    21.59166    18.66750     2.61187    -1.83658     2.05570
  n-local   377.60262   377.60262   377.60262     0.00000     0.00000     0.00000
  augment    17.16658    17.16658    17.16658     0.00000     0.00000     0.00000
  Kinetic   620.29775   623.10810   621.72549     0.69830    -0.17075     0.50417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60758     9.99885     7.90394    -2.03312     0.29701     1.23355
  in kB       3.01677     3.13964     2.48183    -0.63840     0.09326     0.38733
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.05 kB
  Total+kin.     5.269       5.073       4.811      -0.370      -0.023       0.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23639983 eV

  energy  without entropy=     -460.98625476  energy(sigma->0) =     -461.11132730
 
 d Force =-0.3992370E-01[-0.599E-01,-0.199E-01]  d Energy =-0.3994339E-01 0.197E-04
 d Force =-0.3630339E-01[-0.763E-01, 0.374E-02]  d Ewald  =-0.3630979E-01 0.640E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.236400  see above
  kinetic energy EKIN   =        10.333502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.06 K)
  nose potential ES     =       -10.453022
  nose kinetic   EPS    =         0.001496
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354424 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5993
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        804.84        797.38

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9375: real time    6.3389


--------------------------------------- Iteration   2822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1219
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5731: real time    1.5733
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7500: real time    1.7918

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4403108E-01  (-0.7798447E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636522 magnetization 

  free energy =  -0.461192368718E+03  energy without entropy=  -0.460942702867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0725: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2656: real time    1.2832

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6715627E-05  (-0.6711512E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7230
  0.7230

  free energy =  -0.461192375434E+03  energy without entropy=  -0.460942716225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1093
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9410: real time    0.9415
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0666: real time    1.0804

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2216166E-07  (-0.1225734E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0636553 magnetization 

  free energy =  -0.461192375456E+03  energy without entropy=  -0.460942712554E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.90404  -626.81868  -626.28958    -3.84263     1.38176    -0.09609
  Hartree     5.79070     4.93857     6.50574    -1.35509     0.83382    -1.12503
  E(xc)    -439.60453  -439.70386  -439.63912    -0.02263     0.00325    -0.02434
  Local      21.14150    21.55316    18.78021     2.52707    -1.80290     1.94315
  n-local   377.62888   377.62888   377.62888     0.00000     0.00000     0.00000
  augment    17.16858    17.16858    17.16858     0.00000     0.00000     0.00000
  Kinetic   620.36159   623.16033   621.74896     0.66555    -0.16776     0.49281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67118    10.01549     7.99217    -2.02774     0.24817     1.19050
  in kB       3.03675     3.14486     2.50954    -0.63671     0.07793     0.37382
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.05 kB
  Total+kin.     5.267       5.064       4.830      -0.376      -0.043       0.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19237546 eV

  energy  without entropy=     -460.94271255  energy(sigma->0) =     -461.06754400
 
 d Force =-0.4401725E-01[-0.638E-01,-0.242E-01]  d Energy =-0.4402438E-01 0.713E-05
 d Force =-0.3552515E-01[-0.751E-01, 0.405E-02]  d Ewald  =-0.3553069E-01 0.554E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.192375  see above
  kinetic energy EKIN   =        10.252709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.55 K)
  nose potential ES     =       -10.417974
  nose kinetic   EPS    =         0.003778
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353863 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.6192
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6395.70 KBytes
  max/ min on nodes  :        804.53        796.52

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0716: real time    6.5109


--------------------------------------- Iteration   2823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1229
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.1655: real time    1.1657
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3412: real time    1.3843

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.4722280E-01  (-0.7058790E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0639075 magnetization 

  free energy =  -0.461145152634E+03  energy without entropy=  -0.460895889574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0608: real time    1.0613
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2545: real time    1.2737

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2916104E-05  (-0.2893965E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0639145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.461145155550E+03  energy without entropy=  -0.460895891117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1092
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8717: real time    0.8719
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9977: real time    1.0102

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.3709692E-07  (-0.7658022E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0639145 magnetization 

  free energy =  -0.461145155513E+03  energy without entropy=  -0.460895893432E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.83304  -626.85555  -626.29071    -3.75476     1.30430    -0.07015
  Hartree     5.80746     4.96881     6.43228    -1.30869     0.81587    -1.07525
  E(xc)    -439.61212  -439.71782  -439.64960    -0.02152     0.00332    -0.02413
  Local      21.03669    21.51126    18.89748     2.44290    -1.76489     1.83300
  n-local   377.65642   377.65642   377.65642     0.00000     0.00000     0.00000
  augment    17.17067    17.17067    17.17067     0.00000     0.00000     0.00000
  Kinetic   620.42058   623.20981   621.78256     0.62925    -0.16393     0.47997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73517    10.03210     8.08761    -2.01283     0.19468     1.14345
  in kB       3.05684     3.15007     2.53951    -0.63203     0.06113     0.35904
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.05 kB
  Total+kin.     5.262       5.051       4.846      -0.382      -0.065       0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14515551 eV

  energy  without entropy=     -460.89589343  energy(sigma->0) =     -461.02052447
 
 d Force =-0.4725223E-01[-0.668E-01,-0.277E-01]  d Energy =-0.4721994E-01-0.323E-04
 d Force =-0.3299902E-01[-0.720E-01, 0.603E-02]  d Ewald  =-0.3300424E-01 0.523E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.145156  see above
  kinetic energy EKIN   =        10.153564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.47 K)
  nose potential ES     =       -10.368200
  nose kinetic   EPS    =         0.006565
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353226 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3806: real time    0.5891
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        803.75        796.76

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.5747: real time    5.9955


--------------------------------------- Iteration   2824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3451: real time    1.3453
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5207: real time    1.5601

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.4947078E-01  (-0.6866627E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0641708 magnetization 

  free energy =  -0.461095684775E+03  energy without entropy=  -0.460846730326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0624: real time    1.0632
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2560: real time    1.2779

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3545825E-05  (-0.3528034E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0641843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6707
  0.6707

  free energy =  -0.461095688320E+03  energy without entropy=  -0.460846739324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1084
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.8404: real time    0.8406
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9666: real time    0.9778

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2684601E-07  (-0.7909874E-07)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0641843 magnetization 

  free energy =  -0.461095688294E+03  energy without entropy=  -0.460846735902E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.76190  -626.88945  -626.29937    -3.65662     1.22025    -0.05004
  Hartree     5.82270     4.99759     6.35590    -1.26092     0.79576    -1.02455
  E(xc)    -439.62067  -439.73057  -439.65967    -0.02031     0.00334    -0.02380
  Local      20.93711    21.46920    19.02027     2.35919    -1.72331     1.72561
  n-local   377.69601   377.69601   377.69601     0.00000     0.00000     0.00000
  augment    17.17285    17.17285    17.17285     0.00000     0.00000     0.00000
  Kinetic   620.47374   623.25545   621.82603     0.58945    -0.15924     0.46566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.80834    10.05958     8.20054    -1.98921     0.13680     1.09287
  in kB       3.07981     3.15870     2.57496    -0.62461     0.04295     0.34316
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.05 kB
  Total+kin.     5.257       5.040       4.862      -0.385      -0.088       0.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09568829 eV

  energy  without entropy=     -460.84673590  energy(sigma->0) =     -460.97121210
 
 d Force =-0.4947341E-01[-0.687E-01,-0.303E-01]  d Energy =-0.4946722E-01-0.619E-05
 d Force =-0.2856324E-01[-0.670E-01, 0.987E-02]  d Ewald  =-0.2856795E-01 0.471E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.095688  see above
  kinetic energy EKIN   =        10.039991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.94 K)
  nose potential ES     =       -10.306145
  nose kinetic   EPS    =         0.009368
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352475 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3804: real time    0.5647
    FEWALD:  cpu time    0.0239: real time    0.0247

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        804.18        797.23

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.7277: real time    6.0962


--------------------------------------- Iteration   2825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4468: real time    1.4471
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.6225: real time    1.6615

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.5053252E-01  (-0.7229113E-04)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0644410 magnetization 

  free energy =  -0.461045155801E+03  energy without entropy=  -0.460796423694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1187
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0507: real time    1.0511
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2421: real time    1.2609

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3788832E-05  (-0.3781219E-05)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0644508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.461045159590E+03  energy without entropy=  -0.460796425635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1140
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8530: real time    0.8535
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9719: real time    0.9960

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2808247E-07  (-0.8243233E-07)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0644508 magnetization 

  free energy =  -0.461045159562E+03  energy without entropy=  -0.460796428225E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.69203  -626.91975  -626.31680    -3.54882     1.13034    -0.03537
  Hartree     5.83284     5.02723     6.27633    -1.21192     0.77343    -0.97322
  E(xc)    -439.63104  -439.74213  -439.66965    -0.01899     0.00328    -0.02339
  Local      20.84795    21.42452    19.14989     2.27565    -1.67882     1.62130
  n-local   377.74085   377.74085   377.74085     0.00000     0.00000     0.00000
  augment    17.17498    17.17498    17.17498     0.00000     0.00000     0.00000
  Kinetic   620.51867   623.29785   621.87823     0.54655    -0.15315     0.45022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88073    10.09205     8.32234    -1.95752     0.07508     1.03954
  in kB       3.10254     3.16890     2.61321    -0.61466     0.02357     0.32641
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.05 kB
  Total+kin.     5.248       5.029       4.878      -0.387      -0.111       0.426


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04515956 eV

  energy  without entropy=     -460.79642822  energy(sigma->0) =     -460.92079389
 
 d Force =-0.5054688E-01[-0.694E-01,-0.317E-01]  d Energy =-0.5052873E-01-0.181E-04
 d Force =-0.2213319E-01[-0.599E-01, 0.157E-01]  d Ewald  =-0.2213744E-01 0.425E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.045160  see above
  kinetic energy EKIN   =         9.916367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.10 K)
  nose potential ES     =       -10.234612
  nose kinetic   EPS    =         0.011730
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351675 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.6059
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        803.71        797.38

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8242: real time    6.2450


--------------------------------------- Iteration   2826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0273
     EDDAV:  cpu time    1.3479: real time    1.3483
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5233: real time    1.5619

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.5051376E-01  (-0.7125479E-04)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0646944 magnetization 

  free energy =  -0.460994645827E+03  energy without entropy=  -0.460746040555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0853: real time    1.0855
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2783: real time    1.2970

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3229653E-05  (-0.3221013E-05)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0647107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160

  free energy =  -0.460994649057E+03  energy without entropy=  -0.460746048562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1056
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.8233: real time    0.8235
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9436: real time    0.9578

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1954186E-07  (-0.6942289E-07)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0647107 magnetization 

  free energy =  -0.460994649037E+03  energy without entropy=  -0.460746045563E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.62482  -626.94598  -626.34411    -3.43207     1.03530    -0.02568
  Hartree     5.84006     5.05529     6.19393    -1.16193     0.74921    -0.92141
  E(xc)    -439.64361  -439.75252  -439.68031    -0.01751     0.00306    -0.02286
  Local      20.76820    21.38010    19.28691     2.19215    -1.63233     1.52022
  n-local   377.77880   377.77880   377.77880     0.00000     0.00000     0.00000
  augment    17.17706    17.17706    17.17706     0.00000     0.00000     0.00000
  Kinetic   620.55462   623.33580   621.93854     0.50071    -0.14550     0.43381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93883    10.11706     8.43933    -1.91864     0.00973     0.98408
  in kB       3.12079     3.17675     2.64994    -0.60245     0.00306     0.30900
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      5.05 kB
  Total+kin.     5.234       5.015       4.889      -0.386      -0.134       0.409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99464904 eV

  energy  without entropy=     -460.74604556  energy(sigma->0) =     -460.87034730
 
 d Force =-0.5048139E-01[-0.690E-01,-0.320E-01]  d Energy =-0.5051052E-01 0.291E-04
 d Force =-0.1367885E-01[-0.508E-01, 0.235E-01]  d Ewald  =-0.1368248E-01 0.363E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2160


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.994649  see above
  kinetic energy EKIN   =         9.787209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.08 K)
  nose potential ES     =       -10.156650
  nose kinetic   EPS    =         0.013294
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350795 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3821: real time    0.6494
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        803.40        796.48

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.7302: real time    6.1891


--------------------------------------- Iteration   2827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4386: real time    1.4388
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6152: real time    1.6542

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.4927580E-01  (-0.6960454E-04)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0649402 magnetization 

  free energy =  -0.460945373256E+03  energy without entropy=  -0.460696807606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1244
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0605: real time    1.0610
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2424: real time    1.2795

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3912446E-05  (-0.3911693E-05)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0649542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

  free energy =  -0.460945377169E+03  energy without entropy=  -0.460696811124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8478: real time    0.8479
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9757: real time    0.9895

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.2515117E-07  (-0.8540957E-07)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0649542 magnetization 

  free energy =  -0.460945377144E+03  energy without entropy=  -0.460696812778E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3333: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.56165  -626.96779  -626.38224    -3.30719     0.93578    -0.02045
  Hartree     5.84138     5.08365     6.10814    -1.11096     0.72313    -0.86940
  E(xc)    -439.65805  -439.76193  -439.69246    -0.01585     0.00265    -0.02221
  Local      20.70211    21.33422    19.43303     2.10823    -1.58455     1.42251
  n-local   377.81556   377.81556   377.81556     0.00000     0.00000     0.00000
  augment    17.17899    17.17899    17.17899     0.00000     0.00000     0.00000
  Kinetic   620.57992   623.36950   622.00542     0.45236    -0.13571     0.41684
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98678    10.14071     8.55495    -1.87340    -0.05869     0.92730
  in kB       3.13584     3.18418     2.68625    -0.58825    -0.01843     0.29117
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.04 kB
  Total+kin.     5.217       5.001       4.897      -0.384      -0.158       0.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94537714 eV

  energy  without entropy=     -460.69681278  energy(sigma->0) =     -460.82109496
 
 d Force =-0.4927000E-01[-0.674E-01,-0.311E-01]  d Energy =-0.4927189E-01 0.189E-05
 d Force =-0.3229132E-02[-0.397E-01, 0.333E-01]  d Ewald  =-0.3232090E-02 0.296E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2278


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.945377  see above
  kinetic energy EKIN   =         9.657039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.04 K)
  nose potential ES     =       -10.075444
  nose kinetic   EPS    =         0.013845
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349938 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3812: real time    0.6061
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        802.97        796.60

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8197: real time    6.2643


--------------------------------------- Iteration   2828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5178: real time    1.5182
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.6942: real time    1.7359

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4695647E-01  (-0.7101066E-04)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0651635 magnetization 

  free energy =  -0.460898420700E+03  energy without entropy=  -0.460649804643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0615: real time    1.0617
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2741

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5301080E-05  (-0.5278037E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0651830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6511
  0.6511

  free energy =  -0.460898426001E+03  energy without entropy=  -0.460649815832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0339
     EDDAV:  cpu time    0.8650: real time    0.8662
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9924: real time    1.0182

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2761681E-08  (-0.1003507E-06)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0651830 magnetization 

  free energy =  -0.460898425998E+03  energy without entropy=  -0.460649811706E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.50386  -626.98498  -626.43197    -3.17502     0.83237    -0.01911
  Hartree     5.83870     5.11004     6.01968    -1.05932     0.69562    -0.81734
  E(xc)    -439.67340  -439.77043  -439.70644    -0.01400     0.00210    -0.02142
  Local      20.64864    21.28989    19.58824     2.02387    -1.53645     1.32815
  n-local   377.84691   377.84691   377.84691     0.00000     0.00000     0.00000
  augment    17.18080    17.18080    17.18080     0.00000     0.00000     0.00000
  Kinetic   620.59446   623.39728   622.07845     0.40177    -0.12352     0.39955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02077    10.15801     8.66418    -1.82270    -0.12989     0.86984
  in kB       3.14652     3.18961     2.72055    -0.57233    -0.04078     0.27313
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.03 kB
  Total+kin.     5.195       4.987       4.902      -0.380      -0.182       0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89842600 eV

  energy  without entropy=     -460.64981171  energy(sigma->0) =     -460.77411885
 
 d Force =-0.4691578E-01[-0.647E-01,-0.291E-01]  d Energy =-0.4695115E-01 0.354E-04
 d Force = 0.9131452E-02[-0.268E-01, 0.450E-01]  d Ewald  = 0.9128802E-02 0.265E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2455


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.898426  see above
  kinetic energy EKIN   =         9.530238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.10 K)
  nose potential ES     =        -9.994208
  nose kinetic   EPS    =         0.013325
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349071 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3759: real time    0.6447
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        803.67        797.15

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9209: real time    6.4340


--------------------------------------- Iteration   2829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5557: real time    1.5561
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.7340: real time    1.7758

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4341543E-01  (-0.7093520E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0653728 magnetization 

  free energy =  -0.460855010567E+03  energy without entropy=  -0.460606263422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1165
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0691: real time    1.0693
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4933266E-05  (-0.4912297E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0653868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6103
  0.6103

  free energy =  -0.460855015500E+03  energy without entropy=  -0.460606267819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8817: real time    0.8819
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.0084: real time    1.0262

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.2193337E-07  (-0.9599028E-07)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0653868 magnetization 

  free energy =  -0.460855015478E+03  energy without entropy=  -0.460606269070E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0669
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.45275  -626.99745  -626.49387    -3.03647     0.72556    -0.02109
  Hartree     5.82931     5.13631     5.92800    -1.00713     0.66657    -0.76541
  E(xc)    -439.68829  -439.77798  -439.72178    -0.01199     0.00140    -0.02053
  Local      20.61153    21.24560    19.75391     1.93872    -1.48841     1.23712
  n-local   377.88191   377.88191   377.88191     0.00000     0.00000     0.00000
  augment    17.18241    17.18241    17.18241     0.00000     0.00000     0.00000
  Kinetic   620.59713   623.41883   622.15628     0.34943    -0.10838     0.38234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04975    10.17812     8.77535    -1.76744    -0.20327     0.81242
  in kB       3.15562     3.19592     2.75546    -0.55498    -0.06383     0.25510
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.02 kB
  Total+kin.     5.174       4.975       4.907      -0.373      -0.206       0.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85501548 eV

  energy  without entropy=     -460.60626907  energy(sigma->0) =     -460.73064227
 
 d Force =-0.4339738E-01[-0.608E-01,-0.260E-01]  d Energy =-0.4341052E-01 0.131E-04
 d Force = 0.2326953E-01[-0.121E-01, 0.586E-01]  d Ewald  = 0.2326727E-01 0.226E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2292


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.855015  see above
  kinetic energy EKIN   =         9.410970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.39 K)
  nose potential ES     =        -9.916069
  nose kinetic   EPS    =         0.011839
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348276 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3755: real time    0.6417
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        803.01        797.38

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9891: real time    6.4659


--------------------------------------- Iteration   2830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.4843: real time    1.4849
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6601: real time    1.7018

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3879268E-01  (-0.7142545E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0655417 magnetization 

  free energy =  -0.460816222818E+03  energy without entropy=  -0.460567263406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1122
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0487: real time    1.0492
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2380: real time    1.2572

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4389138E-05  (-0.4383179E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0655590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249

  free energy =  -0.460816227207E+03  energy without entropy=  -0.460567271331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8571: real time    0.8575
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9705: real time    0.9999

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.1098897E-07  (-0.8593093E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0655590 magnetization 

  free energy =  -0.460816227196E+03  energy without entropy=  -0.460567268998E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2960
    FORHAR:  cpu time    0.2267: real time    0.2319
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.40955  -627.00525  -626.56829    -2.89250     0.61576    -0.02580
  Hartree     5.81500     5.16034     5.83370    -0.95456     0.63619    -0.71370
  E(xc)    -439.70129  -439.78418  -439.73729    -0.00992     0.00055    -0.01957
  Local      20.58959    21.20431    19.92986     1.85264    -1.44097     1.14924
  n-local   377.90898   377.90898   377.90898     0.00000     0.00000     0.00000
  augment    17.18378    17.18378    17.18378     0.00000     0.00000     0.00000
  Kinetic   620.58838   623.43214   622.23830     0.29567    -0.09002     0.36546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06340    10.18863     8.87754    -1.70867    -0.27848     0.75563
  in kB       3.15990     3.19923     2.78754    -0.53652    -0.08744     0.23727
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.01 kB
  Total+kin.     5.151       4.963       4.910      -0.365      -0.229       0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81622720 eV

  energy  without entropy=     -460.56726900  energy(sigma->0) =     -460.69174810
 
 d Force =-0.3876730E-01[-0.558E-01,-0.217E-01]  d Energy =-0.3878828E-01 0.210E-04
 d Force = 0.3900277E-01[ 0.419E-02, 0.738E-01]  d Ewald  = 0.3900114E-01 0.163E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.816227  see above
  kinetic energy EKIN   =         9.303024
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.04 K)
  nose potential ES     =        -9.843972
  nose kinetic   EPS    =         0.009627
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347547 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.6081
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        803.59        796.84

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8448: real time    6.2999


--------------------------------------- Iteration   2831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1197
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4709: real time    1.4711
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6481: real time    1.6865

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3318909E-01  (-0.7396588E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0656854 magnetization 

  free energy =  -0.460783038117E+03  energy without entropy=  -0.460533798349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0601: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5438307E-05  (-0.5431710E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0656996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.460783043555E+03  energy without entropy=  -0.460533802530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9134: real time    0.9138
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0376: real time    1.0553

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.1234821E-07  (-0.1125798E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0656996 magnetization 

  free energy =  -0.460783043568E+03  energy without entropy=  -0.460533804493E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.37537  -627.00849  -626.65532    -2.74406     0.50328    -0.03264
  Hartree     5.79346     5.18381     5.73617    -0.90171     0.60442    -0.66231
  E(xc)    -439.71120  -439.78849  -439.75150    -0.00788    -0.00049    -0.01859
  Local      20.58595    21.16470    20.11716     1.76538    -1.39434     1.06431
  n-local   377.93174   377.93174   377.93174     0.00000     0.00000     0.00000
  augment    17.18491    17.18491    17.18491     0.00000     0.00000     0.00000
  Kinetic   620.56767   623.43684   622.32340     0.24110    -0.06791     0.34930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06567    10.19354     8.97507    -1.64717    -0.35503     0.70007
  in kB       3.16061     3.20077     2.81817    -0.51721    -0.11148     0.21982
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.00 kB
  Total+kin.     5.127       4.954       4.913      -0.355      -0.253       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78304357 eV

  energy  without entropy=     -460.53380449  energy(sigma->0) =     -460.65842403
 
 d Force =-0.3316945E-01[-0.499E-01,-0.165E-01]  d Energy =-0.3318363E-01 0.142E-04
 d Force = 0.5610649E-01[ 0.217E-01, 0.905E-01]  d Ewald  = 0.5610478E-01 0.172E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.783044  see above
  kinetic energy EKIN   =         9.209675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.14 K)
  nose potential ES     =        -9.780579
  nose kinetic   EPS    =         0.007029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346919 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.5949
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        804.53        796.99

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9260: real time    6.3550


--------------------------------------- Iteration   2832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1307
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5844: real time    1.5848
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7607: real time    1.8120

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2671832E-01  (-0.7873841E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0657901 magnetization 

  free energy =  -0.460756325240E+03  energy without entropy=  -0.460506740582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1031: real time    0.1237
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0595: real time    1.0601
       DOS:  cpu time    0.0024: real time    0.0144
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.2558: real time    1.2923

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6837991E-05  (-0.6844164E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0658026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666

  free energy =  -0.460756332078E+03  energy without entropy=  -0.460506748937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1266
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.8973: real time    0.8980
       DOS:  cpu time    0.0022: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.0065: real time    1.0591

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5249785E-07  (-0.1125966E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0658026 magnetization 

  free energy =  -0.460756332130E+03  energy without entropy=  -0.460506747212E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3333: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1235
    FORCOR:  cpu time    0.2949: real time    0.2986
    FORHAR:  cpu time    0.2264: real time    0.2308
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: 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    32.08851    32.08851    32.08851
  Ewald    -624.35129  -627.00740  -626.75482    -2.59214     0.38835    -0.04103
  Hartree     5.76646     5.20463     5.63636    -0.84862     0.57160    -0.61147
  E(xc)    -439.71735  -439.79028  -439.76324    -0.00595    -0.00172    -0.01767
  Local      20.59929    21.12960    20.31501     1.67678    -1.34895     0.98230
  n-local   377.95427   377.95427   377.95427     0.00000     0.00000     0.00000
  augment    17.18574    17.18574    17.18574     0.00000     0.00000     0.00000
  Kinetic   620.53575   623.43110   622.41101     0.18607    -0.04192     0.33425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06139    10.19617     9.07284    -1.58387    -0.43264     0.64638
  in kB       3.15927     3.20159     2.84887    -0.49733    -0.13585     0.20296
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.99 kB
  Total+kin.     5.105       4.947       4.918      -0.344      -0.276       0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75633213 eV

  energy  without entropy=     -460.50674721  energy(sigma->0) =     -460.63153967
 
 d Force =-0.2671589E-01[-0.432E-01,-0.103E-01]  d Energy =-0.2671144E-01-0.445E-05
 d Force = 0.7432524E-01[ 0.403E-01, 0.108E+00]  d Ewald  = 0.7432445E-01 0.793E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.3329


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0210

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.756332  see above
  kinetic energy EKIN   =         9.133678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.78 K)
  nose potential ES     =        -9.728195
  nose kinetic   EPS    =         0.004427
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346423 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.6529
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        804.61        796.68

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9992: real time    6.7110


--------------------------------------- Iteration   2833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1227
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5320: real time    1.5325
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7097: real time    1.7504

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1958281E-01  (-0.7752380E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0658600 magnetization 

  free energy =  -0.460736749269E+03  energy without entropy=  -0.460486764736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0687: real time    1.0692
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2583: real time    1.2835

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4598531E-05  (-0.4575926E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0658687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6044
  0.6044

  free energy =  -0.460736753868E+03  energy without entropy=  -0.460486767388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1143
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8978: real time    0.8984
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0249: real time    1.0422

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1582248E-07  (-0.8986555E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0658687 magnetization 

  free energy =  -0.460736753852E+03  energy without entropy=  -0.460486768945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.33822  -627.00228  -626.86636    -2.43775     0.27111    -0.05042
  Hartree     5.73183     5.22461     5.53384    -0.79552     0.53758    -0.56135
  E(xc)    -439.71956  -439.78910  -439.77186    -0.00422    -0.00316    -0.01682
  Local      20.63247    21.09738    20.52398     1.58683    -1.30470     0.90300
  n-local   377.96614   377.96614   377.96614     0.00000     0.00000     0.00000
  augment    17.18628    17.18628    17.18628     0.00000     0.00000     0.00000
  Kinetic   620.49238   623.41475   622.50014     0.13120    -0.01175     0.32065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03982    10.18629     9.16067    -1.51945    -0.51091     0.59507
  in kB       3.15250     3.19849     2.87645    -0.47711    -0.16043     0.18685
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.98 kB
  Total+kin.     5.081       4.941       4.923      -0.331      -0.298       0.291


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73675385 eV

  energy  without entropy=     -460.48676895  energy(sigma->0) =     -460.61176140
 
 d Force =-0.1957892E-01[-0.358E-01,-0.333E-02]  d Energy =-0.1957828E-01-0.641E-06
 d Force = 0.9336534E-01[ 0.595E-01, 0.127E+00]  d Ewald  = 0.9336467E-01 0.668E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2172


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.736754  see above
  kinetic energy EKIN   =         9.077204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.02 K)
  nose potential ES     =        -9.688696
  nose kinetic   EPS    =         0.002196
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346050 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3752: real time    0.6684
    FEWALD:  cpu time    0.0231: real time    0.0236

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        804.88        796.45

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9737: real time    6.4838


--------------------------------------- Iteration   2834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1245
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.4356: real time    1.4358
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6116: real time    1.6559

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1188142E-01  (-0.7627115E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0658862 magnetization 

  free energy =  -0.460724872446E+03  energy without entropy=  -0.460474438624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0704: real time    1.0707
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3646184E-05  (-0.3651111E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0658890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.460724876092E+03  energy without entropy=  -0.460474443624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8045: real time    0.8048
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9323: real time    0.9507

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1599165E-07  (-0.6744165E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0658890 magnetization 

  free energy =  -0.460724876108E+03  energy without entropy=  -0.460474442514E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.33703  -626.99347  -626.98928    -2.28187     0.15166    -0.06027
  Hartree     5.69100     5.24201     5.42959    -0.74261     0.50252    -0.51195
  E(xc)    -439.71822  -439.78467  -439.77732    -0.00268    -0.00479    -0.01606
  Local      20.68429    21.07037    20.74293     1.49560    -1.26156     0.82615
  n-local   377.96887   377.96887   377.96887     0.00000     0.00000     0.00000
  augment    17.18644    17.18644    17.18644     0.00000     0.00000     0.00000
  Kinetic   620.43862   623.38602   622.59042     0.07692     0.02267     0.30881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00247    10.16408     9.24017    -1.45465    -0.58950     0.54668
  in kB       3.14077     3.19152     2.90141    -0.45676    -0.18510     0.17166
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.97 kB
  Total+kin.     5.058       4.936       4.928      -0.316      -0.321       0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72487611 eV

  energy  without entropy=     -460.47444251  energy(sigma->0) =     -460.59965931
 
 d Force =-0.1187933E-01[-0.279E-01, 0.418E-02]  d Energy =-0.1187774E-01-0.158E-05
 d Force = 0.1129153E+00[ 0.792E-01, 0.147E+00]  d Ewald  = 0.1129152E+00 0.876E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.724876  see above
  kinetic energy EKIN   =         9.041882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.93 K)
  nose potential ES     =        -9.663475
  nose kinetic   EPS    =         0.000653
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345816 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3761: real time    0.6920
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        804.49        796.64

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.7874: real time    6.2968


--------------------------------------- Iteration   2835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5671: real time    1.5684
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7432: real time    1.7855

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3792718E-02  (-0.8206567E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0658538 magnetization 

  free energy =  -0.460721083374E+03  energy without entropy=  -0.460470163038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0641: real time    1.0645
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2777

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8154552E-05  (-0.8141663E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0658544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223

  free energy =  -0.460721091529E+03  energy without entropy=  -0.460470170215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.9416: real time    0.9421
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0682: real time    1.0895

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4136064E-07  (-0.1468800E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0658544 magnetization 

  free energy =  -0.460721091570E+03  energy without entropy=  -0.460470171452E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.34843  -626.98138  -627.12263    -2.12551     0.02999    -0.07009
  Hartree     5.64256     5.25825     5.32311    -0.68996     0.46634    -0.46347
  E(xc)    -439.71400  -439.77706  -439.78003    -0.00130    -0.00660    -0.01537
  Local      20.75649    21.04733    20.97225     1.40301    -1.21922     0.75159
  n-local   377.96965   377.96965   377.96965     0.00000     0.00000     0.00000
  augment    17.18615    17.18615    17.18615     0.00000     0.00000     0.00000
  Kinetic   620.37454   623.34473   622.68095     0.02395     0.06145     0.29907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95546    10.13617     9.31796    -1.38980    -0.66805     0.50173
  in kB       3.12601     3.18275     2.92583    -0.43640    -0.20977     0.15754
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.97 kB
  Total+kin.     5.037       4.935       4.936      -0.300      -0.342       0.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72109157 eV

  energy  without entropy=     -460.47017145  energy(sigma->0) =     -460.59563151
 
 d Force =-0.3807961E-02[-0.198E-01, 0.122E-01]  d Energy =-0.3784538E-02-0.234E-04
 d Force = 0.1326427E+00[ 0.989E-01, 0.166E+00]  d Ewald  = 0.1326433E+00-0.553E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.721092  see above
  kinetic energy EKIN   =         9.028734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.52 K)
  nose potential ES     =        -9.653405
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345751 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6331
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        803.40        796.41

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0598: real time    6.5289


--------------------------------------- Iteration   2836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1271
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6056: real time    1.6059
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7814: real time    1.8287

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4360283E-02  (-0.8052978E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0657696 magnetization 

  free energy =  -0.460725451812E+03  energy without entropy=  -0.460474014040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1201
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0547: real time    1.0551
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2696

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.7442758E-05  (-0.7435315E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0657736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  0.6094

  free energy =  -0.460725459255E+03  energy without entropy=  -0.460474022034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.3066
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.9653: real time    0.9658
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0788: real time    1.3016

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4782805E-07  (-0.1130180E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0657736 magnetization 

  free energy =  -0.460725459303E+03  energy without entropy=  -0.460474021374E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.37304  -626.96641  -627.26518    -1.96963    -0.09392    -0.07942
  Hartree     5.58795     5.27171     5.21579    -0.63783     0.42911    -0.41588
  E(xc)    -439.70768  -439.76662  -439.78058     0.00002    -0.00860    -0.01478
  Local      20.84765    21.03037    21.20994     1.30934    -1.17742     0.67900
  n-local   377.95858   377.95858   377.95858     0.00000     0.00000     0.00000
  augment    17.18550    17.18550    17.18550     0.00000     0.00000     0.00000
  Kinetic   620.30165   623.28945   622.77185    -0.02722     0.10455     0.29175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88911    10.09109     9.38440    -1.32532    -0.74629     0.46067
  in kB       3.10518     3.16860     2.94670    -0.41615    -0.23433     0.14465
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.96 kB
  Total+kin.     5.015       4.933       4.945      -0.283      -0.363       0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72545930 eV

  energy  without entropy=     -460.47402137  energy(sigma->0) =     -460.59974034
 
 d Force = 0.4380149E-02[-0.116E-01, 0.204E-01]  d Energy = 0.4367733E-02 0.124E-04
 d Force = 0.1521907E+00[ 0.118E+00, 0.186E+00]  d Ewald  = 0.1521914E+00-0.713E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2271


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.725459  see above
  kinetic energy EKIN   =         9.038116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.81 K)
  nose potential ES     =        -9.658809
  nose kinetic   EPS    =         0.000356
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345796 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.6615
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        803.83        796.60

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0963: real time    6.8107


--------------------------------------- Iteration   2837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1253
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5260: real time    1.5266
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7018: real time    1.7477

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1250065E-01  (-0.7263652E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0656519 magnetization 

  free energy =  -0.460737959905E+03  energy without entropy=  -0.460485983844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1088
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0850: real time    1.0855
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2752: real time    1.2876

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5765488E-05  (-0.5742049E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0656506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.460737965671E+03  energy without entropy=  -0.460485987820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1225
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8645: real time    0.8651
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9960: real time    1.0167

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2323623E-07  (-0.1113535E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0656506 magnetization 

  free energy =  -0.460737965694E+03  energy without entropy=  -0.460485988889E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0631
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3332: real time    0.3461
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2944: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0003: 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    32.08851    32.08851    32.08851
  Ewald    -624.41136  -626.94900  -627.41547    -1.81520    -0.22012    -0.08784
  Hartree     5.52585     5.28407     5.10702    -0.58621     0.39082    -0.36935
  E(xc)    -439.69992  -439.75406  -439.77949     0.00130    -0.01079    -0.01426
  Local      20.95915    21.01783    21.45610     1.21459    -1.13574     0.60821
  n-local   377.94655   377.94655   377.94655     0.00000     0.00000     0.00000
  augment    17.18451    17.18451    17.18451     0.00000     0.00000     0.00000
  Kinetic   620.22057   623.22044   622.86231    -0.07594     0.15193     0.28713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81384    10.03884     9.45002    -1.26145    -0.82389     0.42390
  in kB       3.08154     3.15219     2.96730    -0.39610    -0.25870     0.13310
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.96 kB
  Total+kin.     4.995       4.934       4.957      -0.265      -0.384       0.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73796569 eV

  energy  without entropy=     -460.48598889  energy(sigma->0) =     -460.61197729
 
 d Force = 0.1249604E-01[-0.356E-02, 0.286E-01]  d Energy = 0.1250639E-01-0.104E-04
 d Force = 0.1712088E+00[ 0.137E+00, 0.205E+00]  d Ewald  = 0.1712092E+00-0.411E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2541


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.737966  see above
  kinetic energy EKIN   =         9.069782
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.79 K)
  nose potential ES     =        -9.679457
  nose kinetic   EPS    =         0.001630
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346011 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.6176
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        803.55        796.91

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9639: real time    6.4596


--------------------------------------- Iteration   2838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1255
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5591: real time    1.5594
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7352: real time    1.7800

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2041696E-01  (-0.6852239E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0654940 magnetization 

  free energy =  -0.460758382631E+03  energy without entropy=  -0.460505852320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0847: real time    1.0860
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2757: real time    1.2943

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5975642E-05  (-0.5978177E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0654887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.460758388606E+03  energy without entropy=  -0.460505856980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1061
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8851: real time    0.8854
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0083: real time    1.0203

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6175333E-07  (-0.1040515E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0654887 magnetization 

  free energy =  -0.460758388668E+03  energy without entropy=  -0.460505856794E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3325: real time    0.3327
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.46377  -626.92961  -627.57177    -1.66317    -0.34868    -0.09499
  Hartree     5.45768     5.29363     4.99834    -0.53538     0.35170    -0.32402
  E(xc)    -439.69123  -439.74025  -439.77698     0.00253    -0.01316    -0.01377
  Local      21.08925    21.01180    21.70823     1.11922    -1.09382     0.53918
  n-local   377.92376   377.92376   377.92376     0.00000     0.00000     0.00000
  augment    17.18322    17.18322    17.18322     0.00000     0.00000     0.00000
  Kinetic   620.13302   623.13665   622.95238    -0.12169     0.20341     0.28547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.72044     9.96772     9.50570    -1.19849    -0.90055     0.39187
  in kB       3.05221     3.12986     2.98478    -0.37633    -0.28277     0.12305
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.96 kB
  Total+kin.     4.975       4.935       4.969      -0.246      -0.403       0.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75838867 eV

  energy  without entropy=     -460.50585679  energy(sigma->0) =     -460.63212273
 
 d Force = 0.2039834E-01[ 0.425E-02, 0.366E-01]  d Energy = 0.2042297E-01-0.246E-04
 d Force = 0.1893389E+00[ 0.155E+00, 0.224E+00]  d Ewald  = 0.1893394E+00-0.449E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2256


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.758389  see above
  kinetic energy EKIN   =         9.122930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.44 K)
  nose potential ES     =        -9.714566
  nose kinetic   EPS    =         0.003644
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346380 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.6213
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6395.55 KBytes
  max/ min on nodes  :        803.87        797.03

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0078: real time    6.4599


--------------------------------------- Iteration   2839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5580: real time    1.5585
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7338: real time    1.7783

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2802237E-01  (-0.6676315E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0652965 magnetization 

  free energy =  -0.460786410978E+03  energy without entropy=  -0.460533317319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1179
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0622: real time    1.0625
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2767

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7236376E-05  (-0.7195072E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0652878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.460786418214E+03  energy without entropy=  -0.460533324664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.9172: real time    0.9177
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0465: real time    1.0593

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3424429E-07  (-0.1386470E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0652878 magnetization 

  free energy =  -0.460786418249E+03  energy without entropy=  -0.460533324835E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.53057  -626.90868  -627.73212    -1.51445    -0.47967    -0.10056
  Hartree     5.38219     5.30215     4.88940    -0.48540     0.31154    -0.27998
  E(xc)    -439.68171  -439.72607  -439.77279     0.00363    -0.01567    -0.01325
  Local      21.23904    21.01049    21.96557     1.02350    -1.05083     0.47168
  n-local   377.88829   377.88829   377.88829     0.00000     0.00000     0.00000
  augment    17.18163    17.18163    17.18163     0.00000     0.00000     0.00000
  Kinetic   620.03957   623.03855   623.04168    -0.16383     0.25880     0.28693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60695     9.87486     9.55016    -1.13654    -0.97583     0.36482
  in kB       3.01658     3.10070     2.99875    -0.35687    -0.30641     0.11455
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.96 kB
  Total+kin.     4.953       4.933       4.982      -0.226      -0.422       0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78641825 eV

  energy  without entropy=     -460.53332484  energy(sigma->0) =     -460.65987154
 
 d Force = 0.2800917E-01[ 0.118E-01, 0.442E-01]  d Energy = 0.2802958E-01-0.204E-04
 d Force = 0.2062285E+00[ 0.171E+00, 0.241E+00]  d Ewald  = 0.2062294E+00-0.846E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2119


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.786418  see above
  kinetic energy EKIN   =         9.196266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.72 K)
  nose potential ES     =        -9.762825
  nose kinetic   EPS    =         0.006100
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346878 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5814
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        803.98        797.27

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0232: real time    6.4275


--------------------------------------- Iteration   2840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5821: real time    1.5824
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7581: real time    1.7973

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3514318E-01  (-0.6399116E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650580 magnetization 

  free energy =  -0.460821561399E+03  energy without entropy=  -0.460567905488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1123
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0962: real time    1.0964
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2861: real time    1.3042

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.7297435E-05  (-0.7270375E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6207
  0.6207

  free energy =  -0.460821568696E+03  energy without entropy=  -0.460567913434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1147
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9451: real time    0.9453
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0652: real time    1.0893

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6261462E-07  (-0.1311111E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0650478 magnetization 

  free energy =  -0.460821568759E+03  energy without entropy=  -0.460567912770E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2166: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2961: real time    0.2962
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.61188  -626.88665  -627.89437    -1.36993    -0.61308    -0.10430
  Hartree     5.30097     5.30807     4.78197    -0.43653     0.27042    -0.23735
  E(xc)    -439.67119  -439.71210  -439.76637     0.00457    -0.01828    -0.01266
  Local      21.40632    21.01566    22.22492     0.92805    -1.00612     0.40556
  n-local   377.85640   377.85640   377.85640     0.00000     0.00000     0.00000
  augment    17.17972    17.17972    17.17972     0.00000     0.00000     0.00000
  Kinetic   619.94222   622.92562   623.13015    -0.20192     0.31765     0.29175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.49106     9.77522     9.60092    -1.07576    -1.04941     0.34300
  in kB       2.98019     3.06942     3.01468    -0.33779    -0.32951     0.10770
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.96 kB
  Total+kin.     4.935       4.933       5.000      -0.205      -0.441       0.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82156876 eV

  energy  without entropy=     -460.56791277  energy(sigma->0) =     -460.69474076
 
 d Force = 0.3514305E-01[ 0.187E-01, 0.516E-01]  d Energy = 0.3515051E-01-0.746E-05
 d Force = 0.2215266E+00[ 0.186E+00, 0.257E+00]  d Ewald  = 0.2215274E+00-0.837E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.821569  see above
  kinetic energy EKIN   =         9.287882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.57 K)
  nose potential ES     =        -9.822424
  nose kinetic   EPS    =         0.008629
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347482 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.6172
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        803.71        797.07

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.1078: real time    6.5717


--------------------------------------- Iteration   2841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5530: real time    1.5533
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7287: real time    1.7668

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4161424E-01  (-0.6211664E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0647883 magnetization 

  free energy =  -0.460863182941E+03  energy without entropy=  -0.460608969981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0728: real time    1.0730
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2842

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7656854E-05  (-0.7640078E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0647753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6234
  0.6234

  free energy =  -0.460863190598E+03  energy without entropy=  -0.460608977668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1090: real time    0.1493
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9305: real time    0.9308
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0680: real time    1.1102

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8474535E-07  (-0.1344265E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0647753 magnetization 

  free energy =  -0.460863190682E+03  energy without entropy=  -0.460608977484E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.70772  -626.86393  -628.05615    -1.23045    -0.74891    -0.10603
  Hartree     5.21310     5.31303     4.67582    -0.38890     0.22840    -0.19621
  E(xc)    -439.65924  -439.69858  -439.75713     0.00535    -0.02094    -0.01203
  Local      21.59147    21.02541    22.48509     0.83333    -0.95905     0.34067
  n-local   377.81495   377.81495   377.81495     0.00000     0.00000     0.00000
  augment    17.17751    17.17751    17.17751     0.00000     0.00000     0.00000
  Kinetic   619.84192   622.79889   623.21738    -0.23535     0.37963     0.29997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36050     9.65579     9.64598    -1.01602    -1.12086     0.32638
  in kB       2.93919     3.03191     3.02883    -0.31903    -0.35195     0.10248
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.96 kB
  Total+kin.     4.917       4.932       5.019      -0.184      -0.458       0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86319068 eV

  energy  without entropy=     -460.60897748  energy(sigma->0) =     -460.73608408
 
 d Force = 0.4160143E-01[ 0.249E-01, 0.583E-01]  d Energy = 0.4162192E-01-0.205E-04
 d Force = 0.2349045E+00[ 0.199E+00, 0.271E+00]  d Ewald  = 0.2349055E+00-0.953E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.863191  see above
  kinetic energy EKIN   =         9.395247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.91 K)
  nose potential ES     =        -9.891102
  nose kinetic   EPS    =         0.010843
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348203 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5515
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        803.44        797.11

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0580: real time    6.4480


--------------------------------------- Iteration   2842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5436: real time    1.5438
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7194: real time    1.7600

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4731627E-01  (-0.6173088E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0644885 magnetization 

  free energy =  -0.460910506865E+03  energy without entropy=  -0.460655747213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0707: real time    1.0709
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7389108E-05  (-0.7366006E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0644733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6138
  0.6138

  free energy =  -0.460910514254E+03  energy without entropy=  -0.460655754159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1085
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9390: real time    0.9394
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0548: real time    1.0763

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8067718E-07  (-0.1350704E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0644733 magnetization 

  free energy =  -0.460910514334E+03  energy without entropy=  -0.460655754379E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.81796  -626.84095  -628.21495    -1.09680    -0.88705    -0.10564
  Hartree     5.12048     5.31564     4.57268    -0.34269     0.18568    -0.15667
  E(xc)    -439.64542  -439.68524  -439.74477     0.00600    -0.02358    -0.01143
  Local      21.79167    21.04104    22.74267     0.73994    -0.90906     0.27696
  n-local   377.77198   377.77198   377.77198     0.00000     0.00000     0.00000
  augment    17.17506    17.17506    17.17506     0.00000     0.00000     0.00000
  Kinetic   619.74096   622.65857   623.30316    -0.26373     0.44408     0.31173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.22528     9.52462     9.69434    -0.95728    -1.18993     0.31494
  in kB       2.89673     2.99073     3.04402    -0.30058    -0.37364     0.09889
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.96 kB
  Total+kin.     4.900       4.929       5.042      -0.162      -0.475       0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91051433 eV

  energy  without entropy=     -460.65575438  energy(sigma->0) =     -460.78313436
 
 d Force = 0.4734546E-01[ 0.305E-01, 0.642E-01]  d Energy = 0.4732365E-01 0.218E-04
 d Force = 0.2460501E+00[ 0.209E+00, 0.283E+00]  d Ewald  = 0.2460508E+00-0.671E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2409


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.910514  see above
  kinetic energy EKIN   =         9.515369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.64 K)
  nose potential ES     =        -9.966208
  nose kinetic   EPS    =         0.012389
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348965 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5746
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        804.61        797.73

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0180: real time    6.4535


--------------------------------------- Iteration   2843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5666: real time    1.5668
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7420: real time    1.7815

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5219555E-01  (-0.6858963E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0641575 magnetization 

  free energy =  -0.460962709800E+03  energy without entropy=  -0.460707419700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1121
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0620: real time    1.0624
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9779565E-05  (-0.9741375E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0641382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5826
  0.5826

  free energy =  -0.460962719579E+03  energy without entropy=  -0.460707430172E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1071
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9542: real time    0.9544
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0752: real time    1.0906

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7267272E-07  (-0.1614275E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0641382 magnetization 

  free energy =  -0.460962719652E+03  energy without entropy=  -0.460707429904E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2956: real time    0.2960
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.94233  -626.81808  -628.36813    -0.96971    -1.02734    -0.10307
  Hartree     5.02234     5.31761     4.47230    -0.29799     0.14222    -0.11884
  E(xc)    -439.62940  -439.67150  -439.72947     0.00653    -0.02619    -0.01095
  Local      22.00688    21.06021    22.99637     0.64841    -0.85541     0.21436
  n-local   377.72491   377.72491   377.72491     0.00000     0.00000     0.00000
  augment    17.17233    17.17233    17.17233     0.00000     0.00000     0.00000
  Kinetic   619.64035   622.50634   623.38670    -0.28652     0.51054     0.32694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08359     9.38033     9.74353    -0.89927    -1.25618     0.30843
  in kB       2.85224     2.94542     3.05946    -0.28237    -0.39444     0.09685
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.96 kB
  Total+kin.     4.883       4.925       5.067      -0.140      -0.491       0.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96271965 eV

  energy  without entropy=     -460.70742990  energy(sigma->0) =     -460.83507478
 
 d Force = 0.5220701E-01[ 0.350E-01, 0.694E-01]  d Energy = 0.5220532E-01 0.169E-05
 d Force = 0.2546834E+00[ 0.217E+00, 0.292E+00]  d Ewald  = 0.2546838E+00-0.401E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2322


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.962720  see above
  kinetic energy EKIN   =         9.644688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.66 K)
  nose potential ES     =       -10.044780
  nose kinetic   EPS    =         0.013001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349810 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5713
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        804.02        797.62

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0501: real time    6.4531


--------------------------------------- Iteration   2844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1202
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5691: real time    1.5697
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7443: real time    1.7859

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5597202E-01  (-0.6855979E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638007 magnetization 

  free energy =  -0.461018691602E+03  energy without entropy=  -0.460762892198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0827: real time    1.0830
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2645: real time    1.2920

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8562407E-05  (-0.8532191E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0637816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.461018700165E+03  energy without entropy=  -0.460762900090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9220: real time    0.9224
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0412: real time    1.0654

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.9204086E-07  (-0.1398780E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0637816 magnetization 

  free energy =  -0.461018700257E+03  energy without entropy=  -0.460762900273E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.08038  -626.79571  -628.51299    -0.84983    -1.16949    -0.09835
  Hartree     4.92027     5.31775     4.37666    -0.25510     0.09832    -0.08284
  E(xc)    -439.61115  -439.65660  -439.71189     0.00694    -0.02875    -0.01068
  Local      22.23444    21.08373    23.24243     0.55963    -0.79763     0.15289
  n-local   377.66823   377.66823   377.66823     0.00000     0.00000     0.00000
  augment    17.16946    17.16946    17.16946     0.00000     0.00000     0.00000
  Kinetic   619.54222   622.34332   623.46765    -0.30350     0.57819     0.34562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93160     9.21870     9.78805    -0.84186    -1.31935     0.30664
  in kB       2.80452     2.89467     3.07344    -0.26434    -0.41428     0.09628
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.96 kB
  Total+kin.     4.866       4.917       5.091      -0.118      -0.506       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01870026 eV

  energy  without entropy=     -460.76290027  energy(sigma->0) =     -460.89080026
 
 d Force = 0.5598699E-01[ 0.384E-01, 0.736E-01]  d Energy = 0.5598060E-01 0.639E-05
 d Force = 0.2605570E+00[ 0.222E+00, 0.299E+00]  d Ewald  = 0.2605570E+00 0.526E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2204


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.018700  see above
  kinetic energy EKIN   =         9.779088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.83 K)
  nose potential ES     =       -10.123625
  nose kinetic   EPS    =         0.012550
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350687 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5560
    FEWALD:  cpu time    0.0239: real time    0.0248

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.32        797.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0466: real time    6.4434


--------------------------------------- Iteration   2845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1297
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5485: real time    1.5488
       DOS:  cpu time    0.0024: real time    0.0040
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7245: real time    1.7750

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.5866621E-01  (-0.7001161E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0634338 magnetization 

  free energy =  -0.461077366371E+03  energy without entropy=  -0.460821079308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1237
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0598: real time    1.0602
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2565: real time    1.2782

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6764487E-05  (-0.6733114E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0634103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.461077373135E+03  energy without entropy=  -0.460821087644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9184: real time    0.9186
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0373: real time    1.0639

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5306902E-07  (-0.1321332E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0634103 magnetization 

  free energy =  -0.461077373188E+03  energy without entropy=  -0.460821086741E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2955
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23153  -626.77421  -628.64683    -0.73772    -1.31312    -0.09155
  Hartree     4.81376     5.31748     4.28537    -0.21410     0.05393    -0.04887
  E(xc)    -439.59091  -439.63991  -439.69303     0.00719    -0.03125    -0.01063
  Local      22.47392    21.10940    23.47944     0.47418    -0.73503     0.09271
  n-local   377.61013   377.61013   377.61013     0.00000     0.00000     0.00000
  augment    17.16647    17.16647    17.16647     0.00000     0.00000     0.00000
  Kinetic   619.44751   622.17190   623.54544    -0.31433     0.64646     0.36751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77786     9.04978     9.83550    -0.78478    -1.37900     0.30917
  in kB       2.75624     2.84163     3.08834    -0.24642    -0.43301     0.09708
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.96 kB
  Total+kin.     4.848       4.908       5.117      -0.096      -0.520       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07737319 eV

  energy  without entropy=     -460.82108674  energy(sigma->0) =     -460.94922996
 
 d Force = 0.5864901E-01[ 0.407E-01, 0.766E-01]  d Energy = 0.5867293E-01-0.239E-04
 d Force = 0.2634886E+00[ 0.224E+00, 0.303E+00]  d Ewald  = 0.2634884E+00 0.209E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1445: real time    0.2575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.077373  see above
  kinetic energy EKIN   =         9.914126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.03 K)
  nose potential ES     =       -10.199427
  nose kinetic   EPS    =         0.011070
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351604 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3813: real time    0.6139
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        803.67        797.42

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0091: real time    6.5168


--------------------------------------- Iteration   2846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1259
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5804: real time    1.5822
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7560: real time    1.8052

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6012757E-01  (-0.8180017E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0630602 magnetization 

  free energy =  -0.461137500709E+03  energy without entropy=  -0.460880756994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0831: real time    1.0835
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0604: real time    0.0610
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2694: real time    1.2973

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1005380E-04  (-0.1001583E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0630343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6456
  0.6456

  free energy =  -0.461137510762E+03  energy without entropy=  -0.460880767420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9549: real time    0.9554
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0818: real time    1.1076

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8703819E-07  (-0.1708511E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0630343 magnetization 

  free energy =  -0.461137510850E+03  energy without entropy=  -0.460880767739E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.39502  -626.75394  -628.76696    -0.63387    -1.45770    -0.08283
  Hartree     4.70450     5.31580     4.20094    -0.17512     0.00929    -0.01703
  E(xc)    -439.56928  -439.62117  -439.67389     0.00722    -0.03368    -0.01080
  Local      22.72241    21.13774    23.70288     0.39279    -0.66724     0.03387
  n-local   377.55672   377.55672   377.55672     0.00000     0.00000     0.00000
  augment    17.16345    17.16345    17.16345     0.00000     0.00000     0.00000
  Kinetic   619.35827   621.99393   623.61966    -0.31897     0.71436     0.39256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.62957     8.88104     9.89132    -0.72795    -1.43496     0.31577
  in kB       2.70968     2.78864     3.10587    -0.22858    -0.45058     0.09915
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.96 kB
  Total+kin.     4.832       4.898       5.146      -0.074      -0.534       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13751085 eV

  energy  without entropy=     -460.88076774  energy(sigma->0) =     -461.00913929
 
 d Force = 0.6016212E-01[ 0.419E-01, 0.784E-01]  d Energy = 0.6013766E-01 0.245E-04
 d Force = 0.2633491E+00[ 0.223E+00, 0.304E+00]  d Ewald  = 0.2633486E+00 0.504E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.3614


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.137511  see above
  kinetic energy EKIN   =        10.045145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.10 K)
  nose potential ES     =       -10.268856
  nose kinetic   EPS    =         0.008769
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352453 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.7745
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        803.05        797.58

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0910: real time    6.8699


--------------------------------------- Iteration   2847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.2274
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5841: real time    1.5844
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7601: real time    1.9080

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6046067E-01  (-0.8199567E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626824 magnetization 

  free energy =  -0.461197971430E+03  energy without entropy=  -0.460940804740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.0855: real time    1.0859
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2736: real time    1.2945

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7905649E-05  (-0.7871076E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655

  free energy =  -0.461197979336E+03  energy without entropy=  -0.460940811668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1087
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0305: real time    1.0313
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1448: real time    1.1713

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.6805840E-07  (-0.1330624E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0626552 magnetization 

  free energy =  -0.461197979404E+03  energy without entropy=  -0.460940811986E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.56991  -626.73527  -628.87082    -0.53864    -1.60257    -0.07239
  Hartree     4.59235     5.31404     4.12270    -0.13829    -0.03539     0.01257
  E(xc)    -439.54699  -439.60069  -439.65523     0.00702    -0.03602    -0.01113
  Local      22.97893    21.16662    23.91168     0.31610    -0.59412    -0.02349
  n-local   377.50238   377.50238   377.50238     0.00000     0.00000     0.00000
  augment    17.16042    17.16042    17.16042     0.00000     0.00000     0.00000
  Kinetic   619.27552   621.81236   623.68921    -0.31729     0.78119     0.42032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48121     8.70836     9.94885    -0.67110    -1.48691     0.32589
  in kB       2.66309     2.73442     3.12393    -0.21072    -0.46689     0.10233
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.96 kB
  Total+kin.     4.814       4.884       5.174      -0.052      -0.547       0.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19797940 eV

  energy  without entropy=     -460.94081199  energy(sigma->0) =     -461.06939569
 
 d Force = 0.6048167E-01[ 0.419E-01, 0.791E-01]  d Energy = 0.6046855E-01 0.131E-04
 d Force = 0.2600837E+00[ 0.219E+00, 0.301E+00]  d Ewald  = 0.2600826E+00 0.109E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.197979  see above
  kinetic energy EKIN   =        10.167380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.90 K)
  nose potential ES     =       -10.328679
  nose kinetic   EPS    =         0.006014
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353264 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.6187
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.89        797.54

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1640: real time    7.0297


--------------------------------------- Iteration   2848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1288
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5859: real time    1.5875
       DOS:  cpu time    0.0024: real time    0.0042
    CHARGE:  cpu time    0.0600: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7629: real time    1.8154

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5959026E-01  (-0.7790697E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0623057 magnetization 

  free energy =  -0.461257569594E+03  energy without entropy=  -0.461000012369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1163
    SETDIJ:  cpu time    0.0264: real time    0.0290
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2566: real time    1.2857

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8971595E-05  (-0.8937551E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.461257578565E+03  energy without entropy=  -0.461000020590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9214: real time    0.9219
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0462: real time    1.0653

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.8781808E-07  (-0.1622575E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622803 magnetization 

  free energy =  -0.461257578653E+03  energy without entropy=  -0.461000021040E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3335: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.75516  -626.71852  -628.95602    -0.45229    -1.74696    -0.06047
  Hartree     4.47899     5.31163     4.05298    -0.10393    -0.07969     0.03971
  E(xc)    -439.52475  -439.57924  -439.63737     0.00662    -0.03820    -0.01158
  Local      23.24039    21.19629    24.10146     0.24498    -0.51581    -0.07910
  n-local   377.44215   377.44215   377.44215     0.00000     0.00000     0.00000
  augment    17.15742    17.15742    17.15742     0.00000     0.00000     0.00000
  Kinetic   619.20139   621.62889   623.75371    -0.30939     0.84599     0.45068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32894     8.52711    10.00283    -0.61400    -1.53468     0.33924
  in kB       2.61528     2.67751     3.14088    -0.19280    -0.48189     0.10652
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.95 kB
  Total+kin.     4.793       4.866       5.199      -0.031      -0.559       0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25757865 eV

  energy  without entropy=     -461.00002104  energy(sigma->0) =     -461.12879985
 
 d Force = 0.5961909E-01[ 0.407E-01, 0.785E-01]  d Energy = 0.5959925E-01 0.198E-04
 d Force = 0.2536990E+00[ 0.212E+00, 0.296E+00]  d Ewald  = 0.2536977E+00 0.134E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2888


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.257579  see above
  kinetic energy EKIN   =        10.276182
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.28 K)
  nose potential ES     =       -10.375880
  nose kinetic   EPS    =         0.003285
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353992 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.6086
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        802.85        797.89

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0483: real time    6.5941


--------------------------------------- Iteration   2849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1210
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5723: real time    1.5727
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7484: real time    1.7888

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5757929E-01  (-0.7393618E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619453 magnetization 

  free energy =  -0.461315157858E+03  energy without entropy=  -0.461057244765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0846: real time    1.0848
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.2952

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9907122E-05  (-0.9869099E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5919
  0.5919

  free energy =  -0.461315167765E+03  energy without entropy=  -0.461057255001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9501: real time    0.9506
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0761: real time    1.0916

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8306688E-07  (-0.1708741E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0619194 magnetization 

  free energy =  -0.461315167848E+03  energy without entropy=  -0.461057255117E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2966: real time    0.2971
    FORHAR:  cpu time    0.2280: real time    0.2284
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.94953  -626.70405  -629.02040    -0.37495    -1.88995    -0.04737
  Hartree     4.36457     5.30916     3.99112    -0.07198    -0.12341     0.06417
  E(xc)    -439.50306  -439.55799  -439.62032     0.00608    -0.04017    -0.01215
  Local      23.50552    21.22552    24.27113     0.17977    -0.43251    -0.13253
  n-local   377.38535   377.38535   377.38535     0.00000     0.00000     0.00000
  augment    17.15451    17.15451    17.15451     0.00000     0.00000     0.00000
  Kinetic   619.13646   621.44680   623.81235    -0.29538     0.90814     0.48314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18231     8.34780    10.06224    -0.55647    -1.57789     0.35525
  in kB       2.56924     2.62121     3.15954    -0.17473    -0.49546     0.11155
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.95 kB
  Total+kin.     4.771       4.844       5.223      -0.010      -0.570       0.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31516785 eV

  energy  without entropy=     -461.05725512  energy(sigma->0) =     -461.18621148
 
 d Force = 0.5759331E-01[ 0.384E-01, 0.768E-01]  d Energy = 0.5758919E-01 0.411E-05
 d Force = 0.2442862E+00[ 0.201E+00, 0.287E+00]  d Ewald  = 0.2442844E+00 0.181E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2381


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.315168  see above
  kinetic energy EKIN   =        10.367192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.10 K)
  nose potential ES     =       -10.407777
  nose kinetic   EPS    =         0.001123
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354629 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3756: real time    0.6023
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        802.77        798.28

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0865: real time    6.5380


--------------------------------------- Iteration   2850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5756: real time    1.5762
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7511: real time    1.7936

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.5451434E-01  (-0.6924056E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615998 magnetization 

  free energy =  -0.461369682108E+03  energy without entropy=  -0.461111449055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1271
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0809: real time    1.0815
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2758: real time    1.3033

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7990494E-05  (-0.7943946E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832

  free energy =  -0.461369690099E+03  energy without entropy=  -0.461111460409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9818: real time    0.9820
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1115: real time    1.1280

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5671927E-07  (-0.1522468E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615753 magnetization 

  free energy =  -0.461369690155E+03  energy without entropy=  -0.461111458663E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.15169  -626.69217  -629.06213    -0.30665    -2.03049    -0.03343
  Hartree     4.25004     5.30705     3.93908    -0.04258    -0.16618     0.08586
  E(xc)    -439.48235  -439.53807  -439.60390     0.00546    -0.04185    -0.01286
  Local      23.77212    21.25348    24.41688     0.12096    -0.34465    -0.18354
  n-local   377.33333   377.33333   377.33333     0.00000     0.00000     0.00000
  augment    17.15174    17.15174    17.15174     0.00000     0.00000     0.00000
  Kinetic   619.08181   621.26848   623.86468    -0.27576     0.96674     0.51736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04350     8.17233    10.12817    -0.49856    -1.61643     0.37339
  in kB       2.52565     2.56611     3.18024    -0.15655    -0.50756     0.11724
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.94 kB
  Total+kin.     4.746       4.818       5.247       0.010      -0.581       0.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36969016 eV

  energy  without entropy=     -461.11145866  energy(sigma->0) =     -461.24057441
 
 d Force = 0.5452656E-01[ 0.351E-01, 0.739E-01]  d Energy = 0.5452231E-01 0.426E-05
 d Force = 0.2320090E+00[ 0.189E+00, 0.276E+00]  d Ewald  = 0.2320068E+00 0.220E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.369690  see above
  kinetic energy EKIN   =        10.436631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.26 K)
  nose potential ES     =       -10.422124
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355136 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3772: real time    0.6359
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        803.40        798.09

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1218: real time    6.6469


--------------------------------------- Iteration   2851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1260
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    1.5728: real time    1.5732
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7481: real time    1.7946

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5046851E-01  (-0.7331193E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0612786 magnetization 

  free energy =  -0.461420158613E+03  energy without entropy=  -0.461161642728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0815: real time    1.0822
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2958

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9357993E-05  (-0.9327135E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0612563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.461420167971E+03  energy without entropy=  -0.461161653759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1228
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9662: real time    0.9666
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0930: real time    1.1188

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.9587393E-07  (-0.1719404E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0612563 magnetization 

  free energy =  -0.461420168067E+03  energy without entropy=  -0.461161653742E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.36017  -626.68321  -629.07973    -0.24725    -2.16745    -0.01901
  Hartree     4.13631     5.30486     3.89610    -0.01571    -0.20779     0.10470
  E(xc)    -439.46302  -439.52033  -439.58795     0.00480    -0.04323    -0.01373
  Local      24.03811    21.28007    24.53803     0.06886    -0.25276    -0.23170
  n-local   377.28340   377.28340   377.28340     0.00000     0.00000     0.00000
  augment    17.14915    17.14915    17.14915     0.00000     0.00000     0.00000
  Kinetic   619.03794   621.09705   623.90978    -0.25096     1.02117     0.55264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91022     7.99951    10.19729    -0.44026    -1.65006     0.39290
  in kB       2.48381     2.51184     3.20195    -0.13824    -0.51812     0.12337
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.92 kB
  Total+kin.     4.718       4.787       5.267       0.029      -0.590       0.215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42016807 eV

  energy  without entropy=     -461.16165374  energy(sigma->0) =     -461.29091090
 
 d Force = 0.5049836E-01[ 0.308E-01, 0.702E-01]  d Energy = 0.5047791E-01 0.204E-04
 d Force = 0.2171219E+00[ 0.173E+00, 0.261E+00]  d Ewald  = 0.2171191E+00 0.278E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2232


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.420168  see above
  kinetic energy EKIN   =        10.481423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.65 K)
  nose potential ES     =       -10.417209
  nose kinetic   EPS    =         0.000479
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355475 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6124
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        803.98        798.71

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1024: real time    6.5734


--------------------------------------- Iteration   2852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1246
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5799: real time    1.5803
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7569: real time    1.8014

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4561030E-01  (-0.8337894E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0609819 magnetization 

  free energy =  -0.461465778267E+03  energy without entropy=  -0.461207014516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0833: real time    1.0840
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.2953

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1000315E-04  (-0.9962218E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0609623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469

  free energy =  -0.461465788271E+03  energy without entropy=  -0.461207026700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1418: real time    1.1423
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2550: real time    1.2897

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.9060932E-07  (-0.1884766E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0609623 magnetization 

  free energy =  -0.461465788361E+03  energy without entropy=  -0.461207025289E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2286
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.57345  -626.67748  -629.07212    -0.19656    -2.29962    -0.00445
  Hartree     4.02378     5.30364     3.86427     0.00870    -0.24784     0.12058
  E(xc)    -439.44566  -439.50512  -439.57252     0.00408    -0.04428    -0.01474
  Local      24.30200    21.30391    24.63105     0.02367    -0.15767    -0.27662
  n-local   377.24339   377.24339   377.24339     0.00000     0.00000     0.00000
  augment    17.14676    17.14676    17.14676     0.00000     0.00000     0.00000
  Kinetic   619.00528   620.93509   623.94723    -0.22192     1.07068     0.58853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79060     7.83870    10.27656    -0.38202    -1.67872     0.41329
  in kB       2.44625     2.46135     3.22684    -0.11995    -0.52712     0.12977
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.91 kB
  Total+kin.     4.689       4.754       5.287       0.048      -0.599       0.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46578836 eV

  energy  without entropy=     -461.20702529  energy(sigma->0) =     -461.33640682
 
 d Force = 0.4563923E-01[ 0.259E-01, 0.654E-01]  d Energy = 0.4562029E-01 0.189E-04
 d Force = 0.1999453E+00[ 0.156E+00, 0.244E+00]  d Ewald  = 0.1999420E+00 0.324E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.465788  see above
  kinetic energy EKIN   =        10.499391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.21 K)
  nose potential ES     =       -10.391928
  nose kinetic   EPS    =         0.002676
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355650 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5985
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6408.01 KBytes
  max/ min on nodes  :        804.14        799.14

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.2685: real time    6.7268


--------------------------------------- Iteration   2853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1236
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5674: real time    1.5679
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7433: real time    1.7877

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4014588E-01  (-0.8369520E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607039 magnetization 

  free energy =  -0.461505934150E+03  energy without entropy=  -0.461246955027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0721: real time    1.0734
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2873

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8186112E-05  (-0.8156093E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0606867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599

  free energy =  -0.461505942336E+03  energy without entropy=  -0.461246961100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1255
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0002: real time    1.0004
       DOS:  cpu time    0.0023: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    1.1284: real time    1.1711

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.6978962E-07  (-0.1629174E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0606867 magnetization 

  free energy =  -0.461505942406E+03  energy without entropy=  -0.461246962968E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3357
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.78995  -626.67524  -629.03871    -0.15421    -2.42573     0.00985
  Hartree     3.91376     5.30226     3.84222     0.03048    -0.28585     0.13324
  E(xc)    -439.43092  -439.49223  -439.55787     0.00323    -0.04503    -0.01588
  Local      24.56151    21.32554    24.69645    -0.01426    -0.06056    -0.31765
  n-local   377.21484   377.21484   377.21484     0.00000     0.00000     0.00000
  augment    17.14450    17.14450    17.14450     0.00000     0.00000     0.00000
  Kinetic   618.98357   620.78550   623.97590    -0.18924     1.11487     0.62447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68584     7.69367    10.36585    -0.32400    -1.70230     0.43404
  in kB       2.41335     2.41581     3.25487    -0.10174    -0.53452     0.13629
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.89 kB
  Total+kin.     4.659       4.718       5.305       0.065      -0.607       0.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50594241 eV

  energy  without entropy=     -461.24696297  energy(sigma->0) =     -461.37645269
 
 d Force = 0.4012040E-01[ 0.203E-01, 0.600E-01]  d Energy = 0.4015404E-01-0.336E-04
 d Force = 0.1808546E+00[ 0.136E+00, 0.226E+00]  d Ewald  = 0.1808513E+00 0.329E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2177


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.505942  see above
  kinetic energy EKIN   =        10.489401
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.90 K)
  nose potential ES     =       -10.345837
  nose kinetic   EPS    =         0.006676
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355703 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6155
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6409.73 KBytes
  max/ min on nodes  :        804.69        799.61

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.1102: real time    6.6302


--------------------------------------- Iteration   2854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1223
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.6067: real time    1.6072
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7826: real time    1.8265

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3403708E-01  (-0.8338584E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604498 magnetization 

  free energy =  -0.461539979419E+03  energy without entropy=  -0.461280809308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0763: real time    1.0766
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2673: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9184433E-05  (-0.9135264E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  0.6676

  free energy =  -0.461539988603E+03  energy without entropy=  -0.461280820618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1244
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    1.0316: real time    1.0318
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1604: real time    1.1863

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7064227E-07  (-0.1764242E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604423 magnetization 

  free energy =  -0.461539988674E+03  energy without entropy=  -0.461280819012E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3347: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.00806  -626.67677  -628.97935    -0.11979    -2.54449     0.02355
  Hartree     3.80607     5.30259     3.83158     0.04968    -0.32151     0.14265
  E(xc)    -439.41934  -439.48108  -439.54455     0.00224    -0.04554    -0.01710
  Local      24.81604    21.34264    24.73195    -0.04492     0.03746    -0.35439
  n-local   377.18569   377.18569   377.18569     0.00000     0.00000     0.00000
  augment    17.14252    17.14252    17.14252     0.00000     0.00000     0.00000
  Kinetic   618.97272   620.65053   623.99584    -0.15402     1.15335     0.65995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58413     7.55462    10.45218    -0.26680    -1.72073     0.45465
  in kB       2.38141     2.37215     3.28198    -0.08378    -0.54031     0.14276
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.87 kB
  Total+kin.     4.623       4.676       5.319       0.080      -0.613       0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53998867 eV

  energy  without entropy=     -461.28081901  energy(sigma->0) =     -461.41040384
 
 d Force = 0.3403443E-01[ 0.142E-01, 0.539E-01]  d Energy = 0.3404627E-01-0.118E-04
 d Force = 0.1602734E+00[ 0.115E+00, 0.205E+00]  d Ewald  = 0.1602700E+00 0.340E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2254


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.539989  see above
  kinetic energy EKIN   =        10.451333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.72 K)
  nose potential ES     =       -10.279183
  nose kinetic   EPS    =         0.012284
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355555 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5744
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6408.63 KBytes
  max/ min on nodes  :        804.88        799.22

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.2074: real time    6.6261


--------------------------------------- Iteration   2855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1244
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5855: real time    1.5859
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7611: real time    1.8058

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2760430E-01  (-0.8463557E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602399 magnetization 

  free energy =  -0.461567592900E+03  energy without entropy=  -0.461308256151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1217
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0614: real time    1.0617
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2531: real time    1.2774

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9175977E-05  (-0.9143573E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750

  free energy =  -0.461567602076E+03  energy without entropy=  -0.461308262761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9670: real time    0.9674
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0913: real time    1.1066

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.7985636E-07  (-0.1688491E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602330 magnetization 

  free energy =  -0.461567602156E+03  energy without entropy=  -0.461308264573E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.22621  -626.68228  -628.89436    -0.09279    -2.65463     0.03628
  Hartree     3.70229     5.30272     3.83084     0.06644    -0.35443     0.14867
  E(xc)    -439.41117  -439.47093  -439.53324     0.00120    -0.04585    -0.01838
  Local      25.06316    21.35668    24.73896    -0.06856     0.13497    -0.38628
  n-local   377.15544   377.15544   377.15544     0.00000     0.00000     0.00000
  augment    17.14081    17.14081    17.14081     0.00000     0.00000     0.00000
  Kinetic   618.97223   620.53285   624.00595    -0.11709     1.18600     0.69441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48506     7.42380    10.53291    -0.21079    -1.73394     0.47470
  in kB       2.35031     2.33107     3.30733    -0.06619    -0.54446     0.14905
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.85 kB
  Total+kin.     4.582       4.630       5.326       0.094      -0.619       0.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56760216 eV

  energy  without entropy=     -461.30826457  energy(sigma->0) =     -461.43793336
 
 d Force = 0.2759633E-01[ 0.776E-02, 0.474E-01]  d Energy = 0.2761348E-01-0.171E-04
 d Force = 0.1386577E+00[ 0.939E-01, 0.183E+00]  d Ewald  = 0.1386540E+00 0.367E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2490


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.567602  see above
  kinetic energy EKIN   =        10.386192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.69 K)
  nose potential ES     =       -10.192904
  nose kinetic   EPS    =         0.019073
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355241 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5903
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6408.16 KBytes
  max/ min on nodes  :        804.69        799.30

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.1590: real time    6.6162


--------------------------------------- Iteration   2856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1198
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5288: real time    1.5292
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7056: real time    1.7447

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2097116E-01  (-0.8387736E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0600625 magnetization 

  free energy =  -0.461588573238E+03  energy without entropy=  -0.461329079615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1201
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0720: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2873

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7088514E-05  (-0.7036667E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0600614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  0.5905

  free energy =  -0.461588580327E+03  energy without entropy=  -0.461329089312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1272
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9178: real time    0.9180
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0449: real time    1.0744

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2044089E-07  (-0.1453551E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0600614 magnetization 

  free energy =  -0.461588580347E+03  energy without entropy=  -0.461329087322E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.44289  -626.69192  -628.78448    -0.07264    -2.75489     0.04773
  Hartree     3.60184     5.30456     3.84137     0.08095    -0.38420     0.15132
  E(xc)    -439.40613  -439.46119  -439.52459     0.00026    -0.04598    -0.01968
  Local      25.30279    21.36556    24.71618    -0.08557     0.23053    -0.41294
  n-local   377.13387   377.13387   377.13387     0.00000     0.00000     0.00000
  augment    17.13943    17.13943    17.13943     0.00000     0.00000     0.00000
  Kinetic   618.98161   620.43405   624.00613    -0.07974     1.21267     0.72732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.39903     7.31286    10.61641    -0.15674    -1.74187     0.49375
  in kB       2.32329     2.29624     3.33355    -0.04922    -0.54695     0.15504
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.82 kB
  Total+kin.     4.539       4.584       5.331       0.107      -0.623       0.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58858035 eV

  energy  without entropy=     -461.32908732  energy(sigma->0) =     -461.45883383
 
 d Force = 0.2098863E-01[ 0.124E-02, 0.407E-01]  d Energy = 0.2097819E-01 0.104E-04
 d Force = 0.1164604E+00[ 0.719E-01, 0.161E+00]  d Ewald  = 0.1164560E+00 0.440E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2238


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.588580  see above
  kinetic energy EKIN   =        10.296012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.89 K)
  nose potential ES     =       -10.088607
  nose kinetic   EPS    =         0.026439
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354736 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6004
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        803.91        798.79

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.0062: real time    6.4478


--------------------------------------- Iteration   2857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1220
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5174: real time    1.5178
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6934: real time    1.7369

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1442528E-01  (-0.8771999E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0599218 magnetization 

  free energy =  -0.461603005610E+03  energy without entropy=  -0.461343361536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1190
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0505: real time    1.0509
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2411: real time    1.2643

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5935246E-05  (-0.5928676E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0599215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7430
  0.7430

  free energy =  -0.461603011545E+03  energy without entropy=  -0.461343367181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8859: real time    0.8862
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0111: real time    1.0299

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4207732E-07  (-0.1039590E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0599215 magnetization 

  free energy =  -0.461603011587E+03  energy without entropy=  -0.461343367925E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2958: real time    0.2963
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.65666  -626.70584  -628.65093    -0.05875    -2.84409     0.05762
  Hartree     3.50623     5.30623     3.86140     0.09336    -0.41056     0.15054
  E(xc)    -439.40350  -439.45159  -439.51906    -0.00048    -0.04593    -0.02097
  Local      25.53271    21.37111    24.66591    -0.09642     0.32271    -0.43381
  n-local   377.11288   377.11288   377.11288     0.00000     0.00000     0.00000
  augment    17.13830    17.13830    17.13830     0.00000     0.00000     0.00000
  Kinetic   618.99996   620.35562   623.99563    -0.04288     1.23349     0.75820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31844     7.21521    10.69264    -0.10516    -1.74438     0.51159
  in kB       2.29799     2.26557     3.35748    -0.03302    -0.54773     0.16064
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.79 kB
  Total+kin.     4.493       4.535       5.330       0.118      -0.626       0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60301159 eV

  energy  without entropy=     -461.34336793  energy(sigma->0) =     -461.47318976
 
 d Force = 0.1444677E-01[-0.509E-02, 0.340E-01]  d Energy = 0.1443124E-01 0.155E-04
 d Force = 0.9413908E-01[ 0.499E-01, 0.138E+00]  d Ewald  = 0.9413479E-01 0.429E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2236


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.603012  see above
  kinetic energy EKIN   =        10.183783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.40 K)
  nose potential ES     =        -9.968516
  nose kinetic   EPS    =         0.033662
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354083 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3810: real time    0.5964
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6407.07 KBytes
  max/ min on nodes  :        802.93        799.14

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    5.9335: real time    6.3681


--------------------------------------- Iteration   2858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5856: real time    1.5859
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7612: real time    1.8004

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.8097933E-02  (-0.9878550E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598013 magnetization 

  free energy =  -0.461611109478E+03  energy without entropy=  -0.461351306812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1145
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    1.0602: real time    1.0603
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9480322E-05  (-0.9424086E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  0.6306

  free energy =  -0.461611118958E+03  energy without entropy=  -0.461351321074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1096
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9861: real time    0.9866
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0987: real time    1.1253

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3244213E-07  (-0.1847968E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598038 magnetization 

  free energy =  -0.461611118991E+03  energy without entropy=  -0.461351318232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.86620  -626.72408  -628.49526    -0.05047    -2.92113     0.06567
  Hartree     3.41450     5.30982     3.89201     0.10373    -0.43322     0.14640
  E(xc)    -439.40243  -439.44227  -439.51677    -0.00098    -0.04567    -0.02220
  Local      25.75343    21.37134    24.58771    -0.10154     0.41004    -0.44856
  n-local   377.10923   377.10923   377.10923     0.00000     0.00000     0.00000
  augment    17.13735    17.13735    17.13735     0.00000     0.00000     0.00000
  Kinetic   619.02644   620.29780   623.97465    -0.00763     1.24870     0.78670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.26082     7.14770    10.77743    -0.05690    -1.74129     0.52801
  in kB       2.27989     2.24437     3.38411    -0.01787    -0.54676     0.16579
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.76 kB
  Total+kin.     4.449       4.489       5.330       0.127      -0.626       0.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61111899 eV

  energy  without entropy=     -461.35131823  energy(sigma->0) =     -461.48121861
 
 d Force = 0.8103263E-02[-0.113E-01, 0.275E-01]  d Energy = 0.8107403E-02-0.414E-05
 d Force = 0.7210779E-01[ 0.283E-01, 0.116E+00]  d Ewald  = 0.7210352E-01 0.427E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.611119  see above
  kinetic energy EKIN   =        10.053191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.35 K)
  nose potential ES     =        -9.835399
  nose kinetic   EPS    =         0.039999
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353327 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5955
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6407.93 KBytes
  max/ min on nodes  :        802.70        799.14

    ORTHCH:  cpu time    0.1031: real time    0.1032
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.1032: real time    6.5171


--------------------------------------- Iteration   2859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5878: real time    1.5880
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7643: real time    1.8050

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1969475E-02  (-0.9916592E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0597066 magnetization 

  free energy =  -0.461613088433E+03  energy without entropy=  -0.461353115631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1102
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0719: real time    1.0724
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2556: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9027265E-05  (-0.8991314E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0597213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6700
  0.6700

  free energy =  -0.461613097460E+03  energy without entropy=  -0.461353125514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9878: real time    0.9880
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1134: real time    1.1318

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6975006E-07  (-0.1620637E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0597213 magnetization 

  free energy =  -0.461613097530E+03  energy without entropy=  -0.461353126235E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.07032  -626.74664  -628.31932    -0.04720    -2.98503     0.07167
  Hartree     3.32842     5.31297     3.93081     0.11226    -0.45193     0.13872
  E(xc)    -439.40222  -439.43374  -439.51744    -0.00130    -0.04518    -0.02337
  Local      25.96271    21.36887    24.48502    -0.10164     0.49097    -0.45653
  n-local   377.10942   377.10942   377.10942     0.00000     0.00000     0.00000
  augment    17.13670    17.13670    17.13670     0.00000     0.00000     0.00000
  Kinetic   619.06022   620.26142   623.94297     0.02519     1.25867     0.81250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.21344     7.09751    10.85666    -0.01270    -1.73251     0.54299
  in kB       2.26502     2.22861     3.40899    -0.00399    -0.54401     0.17050
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.73 kB
  Total+kin.     4.405       4.445       5.325       0.134      -0.625       0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61309753 eV

  energy  without entropy=     -461.35312624  energy(sigma->0) =     -461.48311188
 
 d Force = 0.1960368E-02[-0.173E-01, 0.212E-01]  d Energy = 0.1978539E-02-0.182E-04
 d Force = 0.5074625E-01[ 0.747E-02, 0.940E-01]  d Ewald  = 0.5074182E-01 0.443E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.613098  see above
  kinetic energy EKIN   =         9.908314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.85 K)
  nose potential ES     =        -9.692477
  nose kinetic   EPS    =         0.044773
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352487 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5854
    FEWALD:  cpu time    0.0237: real time    0.0244

 real space projection operators:
  total allocation   :       6407.58 KBytes
  max/ min on nodes  :        802.42        798.67

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.1219: real time    6.5340


--------------------------------------- Iteration   2860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5392: real time    1.5395
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7149: real time    1.7529

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3767443E-02  (-0.9771115E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0596620 magnetization 

  free energy =  -0.461609330017E+03  energy without entropy=  -0.461349162941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1182
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    1.0733: real time    1.0736
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0615
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2627: real time    1.2875

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6949280E-05  (-0.6935038E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0596784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.7138

  free energy =  -0.461609336966E+03  energy without entropy=  -0.461349172875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9455: real time    0.9458
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0585: real time    1.0923

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4471440E-07  (-0.1390192E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0596784 magnetization 

  free energy =  -0.461609337011E+03  energy without entropy=  -0.461349171273E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3353: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.26795  -626.77345  -628.12526    -0.04833    -3.03492     0.07543
  Hartree     3.24655     5.31807     3.97899     0.11917    -0.46645     0.12760
  E(xc)    -439.40261  -439.42673  -439.52051    -0.00151    -0.04444    -0.02448
  Local      26.16192    21.36172    24.35751    -0.09748     0.56416    -0.45753
  n-local   377.11269   377.11269   377.11269     0.00000     0.00000     0.00000
  augment    17.13639    17.13639    17.13639     0.00000     0.00000     0.00000
  Kinetic   619.10027   620.24553   623.90184     0.05458     1.26395     0.83544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.17576     7.06273    10.93015     0.02643    -1.71769     0.55645
  in kB       2.25319     2.21769     3.43206     0.00830    -0.53935     0.17472
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.69 kB
  Total+kin.     4.361       4.401       5.318       0.140      -0.622       0.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60933701 eV

  energy  without entropy=     -461.34917127  energy(sigma->0) =     -461.47925414
 
 d Force =-0.3749274E-02[-0.226E-01, 0.151E-01]  d Energy =-0.3760519E-02 0.112E-04
 d Force = 0.3037648E-01[-0.123E-01, 0.730E-01]  d Ewald  = 0.3037192E-01 0.456E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2253


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.609337  see above
  kinetic energy EKIN   =         9.753661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.04 K)
  nose potential ES     =        -9.543324
  nose kinetic   EPS    =         0.047454
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351547 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5749
    FEWALD:  cpu time    0.0241: real time    0.0317

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        801.88        798.05

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.0196: real time    6.5099


--------------------------------------- Iteration   2861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1968
    SETDIJ:  cpu time    0.0262: real time    0.0383
     EDDAV:  cpu time    1.5987: real time    1.6128
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0602: real time    0.0620
    MIXING:  cpu time    0.0043: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.7751: real time    1.9278

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.8860993E-02  (-0.1006654E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0596480 magnetization 

  free energy =  -0.461600475974E+03  energy without entropy=  -0.461340086675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1303
    SETDIJ:  cpu time    0.0262: real time    0.0307
     EDDAV:  cpu time    1.0857: real time    1.0866
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.3099

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1025000E-04  (-0.1023816E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0596619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.461600486224E+03  energy without entropy=  -0.461340095461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0226: real time    1.0228
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1464: real time    1.1653

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.9077576E-07  (-0.1826775E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0596619 magnetization 

  free energy =  -0.461600486314E+03  energy without entropy=  -0.461340097382E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.45818  -626.80438  -627.91535    -0.05329    -3.07007     0.07679
  Hartree     3.17074     5.32237     4.03396     0.12459    -0.47662     0.11307
  E(xc)    -439.40372  -439.42191  -439.52506    -0.00165    -0.04347    -0.02553
  Local      26.34908    21.35312    24.20899    -0.08979     0.62838    -0.45119
  n-local   377.11188   377.11188   377.11188     0.00000     0.00000     0.00000
  augment    17.13628    17.13628    17.13628     0.00000     0.00000     0.00000
  Kinetic   619.14531   620.24954   623.85156     0.07992     1.26494     0.85531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.13989     7.03540    10.99076     0.05978    -1.69684     0.56845
  in kB       2.24192     2.20911     3.45109     0.01877    -0.53281     0.17849
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.66 kB
  Total+kin.     4.317       4.357       5.307       0.143      -0.617       0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60048631 eV

  energy  without entropy=     -461.34009738  energy(sigma->0) =     -461.47029185
 
 d Force =-0.8856556E-02[-0.274E-01, 0.973E-02]  d Energy =-0.8850697E-02-0.586E-05
 d Force = 0.1126960E-01[-0.307E-01, 0.532E-01]  d Ewald  = 0.1126519E-01 0.441E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.600486  see above
  kinetic energy EKIN   =         9.593938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.08 K)
  nose potential ES     =        -9.391756
  nose kinetic   EPS    =         0.047725
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350580 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6060
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.53 KBytes
  max/ min on nodes  :        802.46        797.81

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.1760: real time    6.8999


--------------------------------------- Iteration   2862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5108: real time    1.5111
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6862: real time    1.7268

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1340859E-01  (-0.8703215E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0596600 magnetization 

  free energy =  -0.461587077632E+03  energy without entropy=  -0.461326429378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1224
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0610: real time    1.0614
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2533: real time    1.2776

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5612225E-05  (-0.5587815E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0596743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247

  free energy =  -0.461587083244E+03  energy without entropy=  -0.461326436495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9187: real time    0.9194
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0441: real time    1.0648

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7693870E-08  (-0.1174926E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0596743 magnetization 

  free energy =  -0.461587083252E+03  energy without entropy=  -0.461326435448E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.64026  -626.83925  -627.69205    -0.06154    -3.08990     0.07566
  Hartree     3.09919     5.32871     4.09689     0.12889    -0.48229     0.09520
  E(xc)    -439.40585  -439.41962  -439.53007    -0.00169    -0.04238    -0.02651
  Local      26.52625    21.34060    24.03940    -0.07962     0.68255    -0.43726
  n-local   377.12730   377.12730   377.12730     0.00000     0.00000     0.00000
  augment    17.13640    17.13640    17.13640     0.00000     0.00000     0.00000
  Kinetic   619.19434   620.27195   623.79332     0.10032     1.26212     0.87199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12588     7.03459    11.05970     0.08635    -1.66990     0.57908
  in kB       2.23752     2.20886     3.47274     0.02711    -0.52435     0.18183
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.63 kB
  Total+kin.     4.278       4.319       5.299       0.144      -0.610       0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58708325 eV

  energy  without entropy=     -461.32643545  energy(sigma->0) =     -461.45675935
 
 d Force =-0.1341055E-01[-0.317E-01, 0.491E-02]  d Energy =-0.1340306E-01-0.749E-05
 d Force =-0.6365900E-02[-0.476E-01, 0.349E-01]  d Ewald  =-0.6370074E-02 0.417E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.587083  see above
  kinetic energy EKIN   =         9.433674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.10 K)
  nose potential ES     =        -9.241715
  nose kinetic   EPS    =         0.045524
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349599 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.6490
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        802.30        797.89

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.9677: real time    6.4463


--------------------------------------- Iteration   2863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1241
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.4911: real time    1.4914
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6673: real time    1.7109

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1728037E-01  (-0.8382649E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0596940 magnetization 

  free energy =  -0.461569802877E+03  energy without entropy=  -0.461308858810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0837: real time    1.0844
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    1.2774: real time    1.2966

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4241487E-05  (-0.4203241E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0597149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840

  free energy =  -0.461569807119E+03  energy without entropy=  -0.461308860952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8658: real time    0.8660
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9901: real time    1.0096

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1834314E-07  (-0.9037731E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0597149 magnetization 

  free energy =  -0.461569807101E+03  energy without entropy=  -0.461308861628E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.81354  -626.87781  -627.45782    -0.07261    -3.09396     0.07197
  Hartree     3.03347     5.33432     4.16500     0.13213    -0.48342     0.07401
  E(xc)    -439.40931  -439.41993  -439.53466    -0.00160    -0.04130    -0.02738
  Local      26.69195    21.32737    23.85304    -0.06776     0.72571    -0.41542
  n-local   377.14419   377.14419   377.14419     0.00000     0.00000     0.00000
  augment    17.13675    17.13675    17.13675     0.00000     0.00000     0.00000
  Kinetic   619.24639   620.31165   623.72771     0.11560     1.25601     0.88551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.11841     7.04503    11.12272     0.10575    -1.63695     0.58870
  in kB       2.23518     2.21214     3.49253     0.03321    -0.51400     0.18485
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.61 kB
  Total+kin.     4.242       4.284       5.291       0.143      -0.600       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56980710 eV

  energy  without entropy=     -461.30886163  energy(sigma->0) =     -461.43933436
 
 d Force =-0.1728960E-01[-0.353E-01, 0.672E-03]  d Energy =-0.1727615E-01-0.134E-04
 d Force =-0.2238616E-01[-0.629E-01, 0.181E-01]  d Ewald  =-0.2239050E-01 0.434E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.569807  see above
  kinetic energy EKIN   =         9.277272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.24 K)
  nose potential ES     =        -9.097154
  nose kinetic   EPS    =         0.041050
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348638 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6258
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        801.33        797.34

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9298: real time    6.3632


--------------------------------------- Iteration   2864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1193
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0430: real time    1.0435
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2189: real time    1.2614

 eigenvalue-minimisations  :   524
 total energy-change (2. order) : 0.2038037E-01  (-0.8222677E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0597619 magnetization 

  free energy =  -0.461549426752E+03  energy without entropy=  -0.461288138585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1046: real time    1.1049
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2903: real time    1.3072

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2336761E-05  (-0.2319897E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0597743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  0.7997

  free energy =  -0.461549429089E+03  energy without entropy=  -0.461288143287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1071
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8457: real time    0.8462
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9691: real time    0.9819

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.4512822E-07  (-0.5949628E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0597743 magnetization 

  free energy =  -0.461549429044E+03  energy without entropy=  -0.461288141790E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.97751  -626.91976  -627.21519    -0.08608    -3.08195     0.06568
  Hartree     2.97200     5.34156     4.23928     0.13449    -0.47989     0.04959
  E(xc)    -439.41419  -439.42266  -439.53838    -0.00134    -0.04028    -0.02810
  Local      26.84804    21.31142    23.65037    -0.05504     0.75704    -0.38546
  n-local   377.16094   377.16094   377.16094     0.00000     0.00000     0.00000
  augment    17.13725    17.13725    17.13725     0.00000     0.00000     0.00000
  Kinetic   619.30028   620.36655   623.65591     0.12529     1.24714     0.89601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.11531     7.06381    11.17869     0.11733    -1.59794     0.59771
  in kB       2.23421     2.21803     3.51010     0.03684    -0.50175     0.18768
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.58 kB
  Total+kin.     4.208       4.253       5.283       0.140      -0.588       0.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54942904 eV

  energy  without entropy=     -461.28814179  energy(sigma->0) =     -461.41878542
 
 d Force =-0.2038847E-01[-0.380E-01,-0.277E-02]  d Energy =-0.2037806E-01-0.104E-04
 d Force =-0.3670704E-01[-0.764E-01, 0.301E-02]  d Ewald  =-0.3671129E-01 0.425E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2196


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.549429  see above
  kinetic energy EKIN   =         9.128900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.63 K)
  nose potential ES     =        -8.961933
  nose kinetic   EPS    =         0.034749
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347713 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5736
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        801.60        797.81

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.4712: real time    5.8489


--------------------------------------- Iteration   2865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.3696: real time    1.3699
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5450: real time    1.5872

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.2280779E-01  (-0.8125068E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0598345 magnetization 

  free energy =  -0.461526621302E+03  energy without entropy=  -0.461264946356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1141
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0832: real time    1.0837
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2908

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3439879E-05  (-0.3419420E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0598509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  0.6842

  free energy =  -0.461526624742E+03  energy without entropy=  -0.461264950496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8291: real time    0.8296
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9741

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.6898517E-08  (-0.7155303E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0598509 magnetization 

  free energy =  -0.461526624735E+03  energy without entropy=  -0.461264950703E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3342: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.13177  -626.96478  -626.96660    -0.10159    -3.05366     0.05682
  Hartree     2.91626     5.34788     4.31712     0.13620    -0.47175     0.02198
  E(xc)    -439.42022  -439.42740  -439.54114    -0.00093    -0.03933    -0.02865
  Local      26.99308    21.29563    23.43583    -0.04236     0.77599    -0.34726
  n-local   377.17508   377.17508   377.17508     0.00000     0.00000     0.00000
  augment    17.13788    17.13788    17.13788     0.00000     0.00000     0.00000
  Kinetic   619.35544   620.43539   623.57807     0.12930     1.23576     0.90350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.11426     7.08819    11.22474     0.12061    -1.55299     0.60640
  in kB       2.23387     2.22569     3.52456     0.03787    -0.48764     0.19041
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.56 kB
  Total+kin.     4.176       4.224       5.274       0.135      -0.573       0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52662473 eV

  energy  without entropy=     -461.26495070  energy(sigma->0) =     -461.39578772
 
 d Force =-0.2280524E-01[-0.402E-01,-0.543E-02]  d Energy =-0.2280431E-01-0.931E-06
 d Force =-0.4929466E-01[-0.883E-01,-0.103E-01]  d Ewald  =-0.4929880E-01 0.414E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.526625  see above
  kinetic energy EKIN   =         8.992230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.38 K)
  nose potential ES     =        -8.839716
  nose kinetic   EPS    =         0.027266
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346845 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5934
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        801.45        798.16

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.7447: real time    6.1667


--------------------------------------- Iteration   2866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1216
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.4674: real time    1.4679
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6435: real time    1.6885

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.2453069E-01  (-0.7898592E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0599263 magnetization 

  free energy =  -0.461502094051E+03  energy without entropy=  -0.461239988912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0275
     EDDAV:  cpu time    1.0805: real time    1.0813
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2703: real time    1.2897

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3478483E-05  (-0.3477748E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0599407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  0.7522

  free energy =  -0.461502097530E+03  energy without entropy=  -0.461239990925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1056
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.8168: real time    0.8173
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9372: real time    0.9522

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1209446E-07  (-0.6843526E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0599407 magnetization 

  free energy =  -0.461502097518E+03  energy without entropy=  -0.461239991204E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0624
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.27602  -627.01249  -626.71446    -0.11884    -3.00903     0.04543
  Hartree     2.86452     5.35572     4.39953     0.13741    -0.45898    -0.00882
  E(xc)    -439.42685  -439.43367  -439.54326    -0.00041    -0.03843    -0.02902
  Local      27.12897    21.27776    23.21008    -0.03056     0.78201    -0.30058
  n-local   377.19390   377.19390   377.19390     0.00000     0.00000     0.00000
  augment    17.13860    17.13860    17.13860     0.00000     0.00000     0.00000
  Kinetic   619.41122   620.51621   623.49493     0.12742     1.22225     0.90816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.12284     7.12453    11.26783     0.11502    -1.50217     0.61517
  in kB       2.23657     2.23710     3.53809     0.03612    -0.47168     0.19316
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.54 kB
  Total+kin.     4.151       4.201       5.268       0.128      -0.556       0.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50209752 eV

  energy  without entropy=     -461.23999120  energy(sigma->0) =     -461.37104436
 
 d Force =-0.2452095E-01[-0.415E-01,-0.749E-02]  d Energy =-0.2452722E-01 0.627E-05
 d Force =-0.6017600E-01[-0.985E-01,-0.219E-01]  d Ewald  =-0.6017967E-01 0.366E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.502098  see above
  kinetic energy EKIN   =         8.870532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.60 K)
  nose potential ES     =        -8.733874
  nose kinetic   EPS    =         0.019383
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346057 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3754: real time    0.5842
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        802.62        797.73

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.8220: real time    6.2344


--------------------------------------- Iteration   2867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5217: real time    1.5221
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6969: real time    1.7372

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2554847E-01  (-0.9344455E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0600258 magnetization 

  free energy =  -0.461476549057E+03  energy without entropy=  -0.461213971201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1263
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0684: real time    1.0688
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2904

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4565985E-05  (-0.4555436E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0600376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735

  free energy =  -0.461476553623E+03  energy without entropy=  -0.461213972635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8617: real time    0.8619
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9896: real time    1.0071

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.5761649E-09  (-0.8819988E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0600376 magnetization 

  free energy =  -0.461476553623E+03  energy without entropy=  -0.461213973300E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3351: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.41003  -627.06249  -626.46103    -0.13758    -2.94809     0.03160
  Hartree     2.81825     5.36250     4.48409     0.13833    -0.44167    -0.04261
  E(xc)    -439.43346  -439.44085  -439.54524     0.00018    -0.03751    -0.02926
  Local      27.25413    21.26057    22.97743    -0.02036     0.77489    -0.24547
  n-local   377.22056   377.22056   377.22056     0.00000     0.00000     0.00000
  augment    17.13937    17.13937    17.13937     0.00000     0.00000     0.00000
  Kinetic   619.46713   620.60776   623.40660     0.11987     1.20675     0.91008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.14444     7.17593    11.31029     0.10043    -1.44563     0.62434
  in kB       2.24335     2.25324     3.55143     0.03154    -0.45393     0.19604
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.53 kB
  Total+kin.     4.133       4.186       5.266       0.118      -0.537       0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47655362 eV

  energy  without entropy=     -461.21397330  energy(sigma->0) =     -461.34526346
 
 d Force =-0.2554888E-01[-0.424E-01,-0.874E-02]  d Energy =-0.2554389E-01-0.499E-05
 d Force =-0.6941914E-01[-0.107E+00,-0.318E-01]  d Ewald  =-0.6942293E-01 0.380E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.476554  see above
  kinetic energy EKIN   =         8.766632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.37 K)
  nose potential ES     =        -8.647413
  nose kinetic   EPS    =         0.011946
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345390 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5811
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        803.20        797.42

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9333: real time    6.3477


--------------------------------------- Iteration   2868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1214
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5218: real time    1.5223
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6981: real time    1.7391

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2601771E-01  (-0.7196859E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601314 magnetization 

  free energy =  -0.461450535917E+03  energy without entropy=  -0.461187443816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0722: real time    1.0727
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4199607E-05  (-0.4179051E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6071
  0.6071

  free energy =  -0.461450540117E+03  energy without entropy=  -0.461187446545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8387: real time    0.8393
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9690: real time    0.9870

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4192771E-08  (-0.8340528E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0601424 magnetization 

  free energy =  -0.461450540121E+03  energy without entropy=  -0.461187446945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.53364  -627.11430  -626.20848    -0.15761    -2.87100     0.01545
  Hartree     2.77573     5.37066     4.57169     0.13898    -0.41987    -0.07936
  E(xc)    -439.43949  -439.44829  -439.54761     0.00084    -0.03655    -0.02940
  Local      27.37045    21.24163    22.73879    -0.01236     0.75446    -0.18177
  n-local   377.24742   377.24742   377.24742     0.00000     0.00000     0.00000
  augment    17.14020    17.14020    17.14020     0.00000     0.00000     0.00000
  Kinetic   619.52255   620.70837   623.31361     0.10675     1.18950     0.90948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.17173     7.23420    11.34414     0.07660    -1.38346     0.63441
  in kB       2.25192     2.27153     3.56206     0.02405    -0.43441     0.19920
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.52 kB
  Total+kin.     4.121       4.177       5.266       0.107      -0.515       0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45054012 eV

  energy  without entropy=     -461.18744695  energy(sigma->0) =     -461.31899353
 
 d Force =-0.2602341E-01[-0.426E-01,-0.941E-02]  d Energy =-0.2601350E-01-0.991E-05
 d Force =-0.7711976E-01[-0.114E+00,-0.400E-01]  d Ewald  =-0.7712303E-01 0.327E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.450540  see above
  kinetic energy EKIN   =         8.682805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.77 K)
  nose potential ES     =        -8.582898
  nose kinetic   EPS    =         0.005779
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344854 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5796
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        802.81        797.38

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.9141: real time    6.2965


--------------------------------------- Iteration   2869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1235
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4548: real time    1.4552
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6312: real time    1.6745

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.2595298E-01  (-0.7078175E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602440 magnetization 

  free energy =  -0.461424587133E+03  energy without entropy=  -0.461160948414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0727: real time    1.0732
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4000638E-05  (-0.4010881E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8413
  0.8413

  free energy =  -0.461424591134E+03  energy without entropy=  -0.461160953289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1105
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    0.9190: real time    0.9193
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0463: real time    1.0590

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2427350E-07  (-0.7924193E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602567 magnetization 

  free energy =  -0.461424591158E+03  energy without entropy=  -0.461160952570E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0653
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2278
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.64674  -627.16744  -625.95882    -0.17880    -2.77800    -0.00287
  Hartree     2.73846     5.37778     4.65997     0.13953    -0.39378    -0.11894
  E(xc)    -439.44460  -439.45549  -439.55080     0.00156    -0.03554    -0.02945
  Local      27.47644    21.22335    22.49830    -0.00721     0.72084    -0.10941
  n-local   377.27334   377.27334   377.27334     0.00000     0.00000     0.00000
  augment    17.14113    17.14113    17.14113     0.00000     0.00000     0.00000
  Kinetic   619.57712   620.81704   623.21603     0.08842     1.17062     0.90647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.20366     7.29821    11.36767     0.04350    -1.31585     0.64579
  in kB       2.26195     2.29164     3.56944     0.01366    -0.41318     0.20278
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.52 kB
  Total+kin.     4.114       4.174       5.267       0.093      -0.492       0.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42459116 eV

  energy  without entropy=     -461.16095257  energy(sigma->0) =     -461.29277186
 
 d Force =-0.2594139E-01[-0.423E-01,-0.954E-02]  d Energy =-0.2594896E-01 0.757E-05
 d Force =-0.8341284E-01[-0.120E+00,-0.468E-01]  d Ewald  =-0.8341581E-01 0.298E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.424591  see above
  kinetic energy EKIN   =         8.620934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.85 K)
  nose potential ES     =        -8.542397
  nose kinetic   EPS    =         0.001612
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344442 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3756: real time    0.5972
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        804.57        797.46

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9208: real time    6.3426


--------------------------------------- Iteration   2870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1208
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.6075: real time    1.6079
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7843: real time    1.8253

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2538371E-01  (-0.7873674E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0603677 magnetization 

  free energy =  -0.461399207422E+03  energy without entropy=  -0.461135000343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0849: real time    1.0857
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2788: real time    1.2978

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7603107E-05  (-0.7595442E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0603758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099

  free energy =  -0.461399215025E+03  energy without entropy=  -0.461135005400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1102
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9184: real time    0.9188
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0372: real time    1.0585

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5942184E-07  (-0.1358308E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0603758 magnetization 

  free energy =  -0.461399215085E+03  energy without entropy=  -0.461135006772E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.74924  -627.22139  -625.71391    -0.20105    -2.66942    -0.02318
  Hartree     2.70440     5.38663     4.75031     0.14011    -0.36339    -0.16139
  E(xc)    -439.44877  -439.46214  -439.55498     0.00233    -0.03448    -0.02943
  Local      27.57435    21.20277    22.25606    -0.00549     0.67403    -0.02829
  n-local   377.29605   377.29605   377.29605     0.00000     0.00000     0.00000
  augment    17.14212    17.14212    17.14212     0.00000     0.00000     0.00000
  Kinetic   619.63021   620.93241   623.11446     0.06509     1.15026     0.90125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.23761     7.36495    11.37861     0.00098    -1.24300     0.65897
  in kB       2.27261     2.31259     3.57288     0.00031    -0.39030     0.20692
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.52 kB
  Total+kin.     4.114       4.176       5.269       0.078      -0.466       0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39921508 eV

  energy  without entropy=     -461.13500677  energy(sigma->0) =     -461.26711093
 
 d Force =-0.2538160E-01[-0.417E-01,-0.909E-02]  d Energy =-0.2537607E-01-0.553E-05
 d Force =-0.8845578E-01[-0.125E+00,-0.523E-01]  d Ewald  =-0.8845830E-01 0.252E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.399215  see above
  kinetic energy EKIN   =         8.582450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.65 K)
  nose potential ES     =        -8.527438
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344197 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.6473
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        803.95        797.77

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    6.1200: real time    6.6124


--------------------------------------- Iteration   2871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1313
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.6087: real time    1.6091
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7842: real time    1.8363

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2438909E-01  (-0.8131137E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0604892 magnetization 

  free energy =  -0.461374825935E+03  energy without entropy=  -0.461110034256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1233
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0600: real time    1.0603
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2373: real time    1.2782

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7526240E-05  (-0.7527542E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0604967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7373
  0.7373

  free energy =  -0.461374833462E+03  energy without entropy=  -0.461110043360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1037: real time    0.1296
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9070: real time    0.9072
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0396: real time    1.0665

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5197899E-07  (-0.1183888E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0604967 magnetization 

  free energy =  -0.461374833514E+03  energy without entropy=  -0.461110042221E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.84111  -627.27559  -625.47543    -0.22431    -2.54566    -0.04524
  Hartree     2.67542     5.39422     4.84012     0.14085    -0.32886    -0.20658
  E(xc)    -439.45215  -439.46815  -439.56000     0.00311    -0.03344    -0.02933
  Local      27.66233    21.18279    22.01619    -0.00768     0.61426     0.06166
  n-local   377.31364   377.31364   377.31364     0.00000     0.00000     0.00000
  augment    17.14313    17.14313    17.14313     0.00000     0.00000     0.00000
  Kinetic   619.68110   621.05350   623.00920     0.03727     1.12855     0.89393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.27086     7.43205    11.37535    -0.05076    -1.16514     0.67443
  in kB       2.28305     2.33366     3.57185    -0.01594    -0.36585     0.21177
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.52 kB
  Total+kin.     4.117       4.183       5.272       0.060      -0.438       0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37483351 eV

  energy  without entropy=     -461.11004222  energy(sigma->0) =     -461.24243787
 
 d Force =-0.2439105E-01[-0.405E-01,-0.825E-02]  d Energy =-0.2438157E-01-0.948E-05
 d Force =-0.9240658E-01[-0.128E+00,-0.566E-01]  d Ewald  =-0.9240890E-01 0.232E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2268


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.374834  see above
  kinetic energy EKIN   =         8.568384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.22 K)
  nose potential ES     =        -8.538972
  nose kinetic   EPS    =         0.001305
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344116 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6384
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        804.49        797.38

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0531: real time    6.5724


--------------------------------------- Iteration   2872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1217
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5276: real time    1.5279
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7036: real time    1.7450

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2301754E-01  (-0.8120437E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606147 magnetization 

  free energy =  -0.461351815923E+03  energy without entropy=  -0.461086441707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0803: real time    1.0806
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2936

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4155979E-05  (-0.4166494E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  0.7135

  free energy =  -0.461351820079E+03  energy without entropy=  -0.461086442837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8750: real time    0.8754
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0004: real time    1.0194

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1275976E-07  (-0.7574877E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606143 magnetization 

  free energy =  -0.461351820092E+03  energy without entropy=  -0.461086444822E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.92227  -627.32949  -625.24493    -0.24854    -2.40724    -0.06882
  Hartree     2.64957     5.40362     4.93091     0.14171    -0.29046    -0.25440
  E(xc)    -439.45503  -439.47366  -439.56546     0.00389    -0.03245    -0.02914
  Local      27.74249    21.16008    21.77835    -0.01398     0.54199     0.16036
  n-local   377.33510   377.33510   377.33510     0.00000     0.00000     0.00000
  augment    17.14410    17.14410    17.14410     0.00000     0.00000     0.00000
  Kinetic   619.72920   621.17946   622.90082     0.00526     1.10575     0.88466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31167     7.50772    11.36739    -0.11165    -1.08240     0.69265
  in kB       2.29586     2.35742     3.56935    -0.03506    -0.33987     0.21749
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.79 kB
  total pressure  =      4.54 kB
  Total+kin.     4.129       4.198       5.279       0.041      -0.407       0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35182009 eV

  energy  without entropy=     -461.08644482  energy(sigma->0) =     -461.21913246
 
 d Force =-0.2302709E-01[-0.391E-01,-0.694E-02]  d Energy =-0.2301342E-01-0.137E-04
 d Force =-0.9544637E-01[-0.131E+00,-0.598E-01]  d Ewald  =-0.9544810E-01 0.173E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.351820  see above
  kinetic energy EKIN   =         8.579369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.56 K)
  nose potential ES     =        -8.577345
  nose kinetic   EPS    =         0.005593
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344203 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6071
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        804.30        797.03

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    5.9655: real time    6.3836


--------------------------------------- Iteration   2873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4749: real time    1.4755
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6507: real time    1.6909

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.2145582E-01  (-0.8119757E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0607327 magnetization 

  free energy =  -0.461330364261E+03  energy without entropy=  -0.461064415562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1172
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0722: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2648: real time    1.2853

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3546435E-05  (-0.3518276E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0607349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629

  free energy =  -0.461330367807E+03  energy without entropy=  -0.461064420532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1283
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8362: real time    0.8366
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9659: real time    0.9944

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.4302365E-08  (-0.7697770E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0607349 magnetization 

  free energy =  -0.461330367803E+03  energy without entropy=  -0.461064418152E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.99268  -627.38249  -625.02376    -0.27377    -2.25474    -0.09365
  Hartree     2.62863     5.41184     5.02023     0.14276    -0.24832    -0.30467
  E(xc)    -439.45764  -439.47894  -439.57083     0.00468    -0.03157    -0.02889
  Local      27.81301    21.13747    21.54626    -0.02461     0.45753     0.26776
  n-local   377.34983   377.34983   377.34983     0.00000     0.00000     0.00000
  augment    17.14509    17.14509    17.14509     0.00000     0.00000     0.00000
  Kinetic   619.77388   621.30952   622.78980    -0.03031     1.08196     0.87351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34863     7.58082    11.34513    -0.18124    -0.99514     0.71405
  in kB       2.30747     2.38037     3.56236    -0.05691    -0.31247     0.22421
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.80 kB
  total pressure  =      4.55 kB
  Total+kin.     4.144       4.218       5.286       0.020      -0.375       0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33036780 eV

  energy  without entropy=     -461.06441815  energy(sigma->0) =     -461.19739298
 
 d Force =-0.2144673E-01[-0.375E-01,-0.534E-02]  d Energy =-0.2145229E-01 0.555E-05
 d Force =-0.9775682E-01[-0.133E+00,-0.623E-01]  d Ewald  =-0.9775828E-01 0.146E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.330368  see above
  kinetic energy EKIN   =         8.615540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.68 K)
  nose potential ES     =        -8.642287
  nose kinetic   EPS    =         0.012680
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344436 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6320
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        804.30        796.99

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.8673: real time    6.3161


--------------------------------------- Iteration   2874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5446: real time    1.5451
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7209: real time    1.7601

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1965899E-01  (-0.8840761E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608547 magnetization 

  free energy =  -0.461310708818E+03  energy without entropy=  -0.461044211585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1164
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0724: real time    1.0738
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2850

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6508179E-05  (-0.6514219E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7428
  0.7428

  free energy =  -0.461310715326E+03  energy without entropy=  -0.461044214278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9412: real time    0.9414
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0712: real time    1.0904

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4854337E-07  (-0.1090216E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0608513 magnetization 

  free energy =  -0.461310715375E+03  energy without entropy=  -0.461044216712E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.05231  -627.43398  -624.81312    -0.30003    -2.08884    -0.11943
  Hartree     2.61058     5.42212     5.10958     0.14395    -0.20257    -0.35739
  E(xc)    -439.46013  -439.48440  -439.57567     0.00553    -0.03084    -0.02856
  Local      27.87601    21.11119    21.31947    -0.03963     0.36123     0.38383
  n-local   377.36335   377.36335   377.36335     0.00000     0.00000     0.00000
  augment    17.14602    17.14602    17.14602     0.00000     0.00000     0.00000
  Kinetic   619.81437   621.44322   622.67673    -0.06907     1.05743     0.86059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38641     7.65604    11.31488    -0.25925    -0.90359     0.73903
  in kB       2.31933     2.40399     3.55287    -0.08140    -0.28373     0.23206
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.57 kB
  Total+kin.     4.165       4.243       5.297      -0.002      -0.342       0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31071537 eV

  energy  without entropy=     -461.04421671  energy(sigma->0) =     -461.17746604
 
 d Force =-0.1966760E-01[-0.357E-01,-0.360E-02]  d Energy =-0.1965243E-01-0.152E-04
 d Force =-0.9952286E-01[-0.135E+00,-0.641E-01]  d Ewald  =-0.9952402E-01 0.117E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.310715  see above
  kinetic energy EKIN   =         8.676664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.58 K)
  nose potential ES     =        -8.732905
  nose kinetic   EPS    =         0.022108
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344849 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5809
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        805.51        796.99

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
     LOOP+:  cpu time    6.0395: real time    6.4366


--------------------------------------- Iteration   2875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5874: real time    1.5877
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7637: real time    1.8032

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1772216E-01  (-0.9919012E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0609642 magnetization 

  free energy =  -0.461292993167E+03  energy without entropy=  -0.461025982194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0731: real time    1.0734
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0066: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    1.2668: real time    1.2881

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7253257E-05  (-0.7241166E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0609574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  0.6670

  free energy =  -0.461293000420E+03  energy without entropy=  -0.461025994005E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1165
    SETDIJ:  cpu time    0.0266: real time    0.0275
     EDDAV:  cpu time    0.8962: real time    0.8965
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0238: real time    1.0426

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4070671E-07  (-0.1205366E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0609574 magnetization 

  free energy =  -0.461293000461E+03  energy without entropy=  -0.461025990270E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.10107  -627.48335  -624.61405    -0.32739    -1.91030    -0.14586
  Hartree     2.59745     5.43150     5.19667     0.14533    -0.15356    -0.41228
  E(xc)    -439.46260  -439.49044  -439.57972     0.00641    -0.03029    -0.02811
  Local      27.92921    21.08396    21.10130    -0.05911     0.25373     0.50834
  n-local   377.37722   377.37722   377.37722     0.00000     0.00000     0.00000
  augment    17.14686    17.14686    17.14686     0.00000     0.00000     0.00000
  Kinetic   619.85015   621.57984   622.56219    -0.11049     1.03246     0.84591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42572     7.73410    11.27898    -0.34524    -0.80796     0.76800
  in kB       2.33167     2.42850     3.54159    -0.10841    -0.25370     0.24115
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.59 kB
  Total+kin.     4.191       4.275       5.311      -0.026      -0.306       0.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29300046 eV

  energy  without entropy=     -461.02599027  energy(sigma->0) =     -461.15949537
 
 d Force =-0.1771189E-01[-0.338E-01,-0.159E-02]  d Energy =-0.1771491E-01 0.302E-05
 d Force =-0.1009265E+00[-0.136E+00,-0.654E-01]  d Ewald  =-0.1009273E+00 0.741E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.293000  see above
  kinetic energy EKIN   =         8.762111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.23 K)
  nose potential ES     =        -8.847690
  nose kinetic   EPS    =         0.033182
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345397 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5936
    FEWALD:  cpu time    0.0240: real time    0.0245

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        804.57        797.62

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
     LOOP+:  cpu time    6.0414: real time    6.4564


--------------------------------------- Iteration   2876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1221
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5932: real time    1.5935
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7694: real time    1.8113

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1575617E-01  (-0.1110485E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610577 magnetization 

  free energy =  -0.461277244254E+03  energy without entropy=  -0.461009778205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0616: real time    1.0619
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2534: real time    1.2721

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7262753E-05  (-0.7280163E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  0.7689

  free energy =  -0.461277251517E+03  energy without entropy=  -0.461009782080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9407: real time    0.9409
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0678: real time    1.0873

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6281107E-07  (-0.1167987E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0610447 magnetization 

  free energy =  -0.461277251580E+03  energy without entropy=  -0.461009784820E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.13891  -627.52997  -624.42744    -0.35592    -1.72000    -0.17261
  Hartree     2.58705     5.44327     5.28335     0.14686    -0.10145    -0.46933
  E(xc)    -439.46506  -439.49748  -439.58294     0.00730    -0.02987    -0.02751
  Local      27.97473    21.05187    20.89072    -0.08285     0.13550     0.64117
  n-local   377.38470   377.38470   377.38470     0.00000     0.00000     0.00000
  augment    17.14755    17.14755    17.14755     0.00000     0.00000     0.00000
  Kinetic   619.88031   621.71935   622.44687    -0.15412     1.00748     0.82954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45888     7.80780    11.23132    -0.43873    -0.70834     0.80126
  in kB       2.34209     2.45165     3.52663    -0.13776    -0.22242     0.25159
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.62 kB
  Total+kin.     4.221       4.310       5.326      -0.051      -0.269       0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27725158 eV

  energy  without entropy=     -461.00978482  energy(sigma->0) =     -461.14351820
 
 d Force =-0.1577067E-01[-0.320E-01, 0.492E-03]  d Energy =-0.1574888E-01-0.218E-04
 d Force =-0.1021551E+00[-0.138E+00,-0.665E-01]  d Ewald  =-0.1021559E+00 0.821E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.277252  see above
  kinetic energy EKIN   =         8.870657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.61 K)
  nose potential ES     =        -8.984531
  nose kinetic   EPS    =         0.045016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346109 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3758: real time    0.5723
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        804.61        796.29

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
     LOOP+:  cpu time    6.0743: real time    6.4673


--------------------------------------- Iteration   2877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.5506: real time    1.5510
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7263: real time    1.7704

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1390452E-01  (-0.1198663E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0611308 magnetization 

  free energy =  -0.461263346994E+03  energy without entropy=  -0.460995490157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0712: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5917912E-05  (-0.5908566E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0611182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485

  free energy =  -0.461263352912E+03  energy without entropy=  -0.460995498968E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1139
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time    0.9227: real time    0.9230
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0496: real time    1.0668

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.4615094E-07  (-0.1058520E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0611182 magnetization 

  free energy =  -0.461263352958E+03  energy without entropy=  -0.460995495514E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0658
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2940: real time    0.2948
    FORHAR:  cpu time    0.2262: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.16574  -627.57319  -624.25401    -0.38572    -1.51892    -0.19934
  Hartree     2.58165     5.45416     5.36703     0.14849    -0.04655    -0.52820
  E(xc)    -439.46752  -439.50577  -439.58543     0.00810    -0.02953    -0.02669
  Local      28.00990    21.01783    20.69124    -0.11067     0.00719     0.78188
  n-local   377.39285   377.39285   377.39285     0.00000     0.00000     0.00000
  augment    17.14812    17.14812    17.14812     0.00000     0.00000     0.00000
  Kinetic   619.90467   621.86116   622.33139    -0.19926     0.98279     0.81148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.49245     7.88368    11.17969    -0.53905    -0.60501     0.83912
  in kB       2.35263     2.47547     3.51042    -0.16926    -0.18997     0.26348
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.65 kB
  Total+kin.     4.255       4.351       5.344      -0.077      -0.230       0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26335296 eV

  energy  without entropy=     -460.99549551  energy(sigma->0) =     -461.12942424
 
 d Force =-0.1391963E-01[-0.303E-01, 0.248E-02]  d Energy =-0.1389862E-01-0.210E-04
 d Force =-0.1033684E+00[-0.139E+00,-0.674E-01]  d Ewald  =-0.1033686E+00 0.238E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.263353  see above
  kinetic energy EKIN   =         9.000547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.64 K)
  nose potential ES     =        -9.140750
  nose kinetic   EPS    =         0.056610
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346947 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3737: real time    0.5723
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6404.69 KBytes
  max/ min on nodes  :        804.45        796.17

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    6.0190: real time    6.4145


--------------------------------------- Iteration   2878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5003: real time    1.5007
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6758: real time    1.7165

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1232899E-01  (-0.1288341E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0612037 magnetization 

  free energy =  -0.461251023918E+03  energy without entropy=  -0.460982861156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0813: real time    1.0816
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2722: real time    1.2937

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5689031E-05  (-0.5684058E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0611910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  0.7647

  free energy =  -0.461251029607E+03  energy without entropy=  -0.460982861149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0064: real time    1.0066
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1335: real time    1.1516

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6031360E-07  (-0.1196689E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0611910 magnetization 

  free energy =  -0.461251029667E+03  energy without entropy=  -0.460982865159E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -630.18149  -627.61240  -624.09433    -0.41688    -1.30818    -0.22571
  Hartree     2.57889     5.46802     5.45007     0.15011     0.01093    -0.58890
  E(xc)    -439.46999  -439.51541  -439.58736     0.00881    -0.02923    -0.02566
  Local      28.03703    20.97724    20.50107    -0.14206    -0.13054     0.93026
  n-local   377.39782   377.39782   377.39782     0.00000     0.00000     0.00000
  augment    17.14872    17.14872    17.14872     0.00000     0.00000     0.00000
  Kinetic   619.92259   622.00571   622.21681    -0.24560     0.95896     0.79171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.52209     7.95822    11.12131    -0.64563    -0.49805     0.88171
  in kB       2.36193     2.49888     3.49209    -0.20273    -0.15639     0.27686
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.68 kB
  Total+kin.     4.292       4.396       5.365      -0.104      -0.189       0.215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25102967 eV

  energy  without entropy=     -460.98286516  energy(sigma->0) =     -461.11694741
 
 d Force =-0.1233136E-01[-0.290E-01, 0.438E-02]  d Energy =-0.1232329E-01-0.807E-05
 d Force =-0.1047177E+00[-0.141E+00,-0.685E-01]  d Ewald  =-0.1047176E+00-0.576E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.251030  see above
  kinetic energy EKIN   =         9.149360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.27 K)
  nose potential ES     =        -9.313141
  nose kinetic   EPS    =         0.066931
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347879 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6131
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        804.49        794.49

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
     LOOP+:  cpu time    6.0783: real time    6.5041


--------------------------------------- Iteration   2879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6111: real time    1.6113
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.7874: real time    1.8336

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1106125E-01  (-0.1473904E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612897 magnetization 

  free energy =  -0.461239968355E+03  energy without entropy=  -0.460971588356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1140
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2335: real time    1.2636

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1020600E-04  (-0.1018265E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7156
  0.7156

  free energy =  -0.461239978561E+03  energy without entropy=  -0.460971605503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1080
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    0.9747: real time    0.9749
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0994: real time    1.1123

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.7948893E-07  (-0.1694113E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612753 magnetization 

  free energy =  -0.461239978641E+03  energy without entropy=  -0.460971599794E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -630.18610  -627.64698  -623.94883    -0.44952    -1.08900    -0.25135
  Hartree     2.58123     5.48128     5.52962     0.15180     0.07056    -0.65098
  E(xc)    -439.47250  -439.52628  -439.58885     0.00942    -0.02900    -0.02444
  Local      28.05320    20.93332    20.32364    -0.17685    -0.27684     1.08569
  n-local   377.39199   377.39199   377.39199     0.00000     0.00000     0.00000
  augment    17.14941    17.14941    17.14941     0.00000     0.00000     0.00000
  Kinetic   619.93384   622.15234   622.10450    -0.29244     0.93646     0.77006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53959     8.02360    11.05001    -0.75759    -0.38782     0.92897
  in kB       2.36743     2.51941     3.46970    -0.23788    -0.12178     0.29169
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.72 kB
  Total+kin.     4.328       4.442       5.385      -0.131      -0.147       0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23997864 eV

  energy  without entropy=     -460.97159979  energy(sigma->0) =     -461.10578922
 
 d Force =-0.1104057E-01[-0.279E-01, 0.584E-02]  d Energy =-0.1105103E-01 0.105E-04
 d Force =-0.1063308E+00[-0.143E+00,-0.697E-01]  d Ewald  =-0.1063303E+00-0.499E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.239979  see above
  kinetic energy EKIN   =         9.314110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.38 K)
  nose potential ES     =        -9.498029
  nose kinetic   EPS    =         0.075019
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348879 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6125
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        804.41        795.47

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    6.1055: real time    6.5377


--------------------------------------- Iteration   2880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1225
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5089: real time    1.5092
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6853: real time    1.7269

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.9949425E-02  (-0.1428907E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0613822 magnetization 

  free energy =  -0.461230029136E+03  energy without entropy=  -0.460961545835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1305
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0725: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0610
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2708: real time    1.2995

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4988241E-05  (-0.5003814E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0613558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875

  free energy =  -0.461230034124E+03  energy without entropy=  -0.460961545828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8671: real time    0.8674
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9957: real time    1.0102

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3507876E-07  (-0.9268761E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0613558 magnetization 

  free energy =  -0.461230034159E+03  energy without entropy=  -0.460961549647E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.17949  -627.67634  -623.81775    -0.48375    -0.86275    -0.27594
  Hartree     2.58606     5.49770     5.60854     0.15326     0.13196    -0.71430
  E(xc)    -439.47514  -439.53816  -439.58997     0.00998    -0.02893    -0.02308
  Local      28.06092    20.88155    20.15643    -0.21422    -0.43072     1.24765
  n-local   377.39464   377.39464   377.39464     0.00000     0.00000     0.00000
  augment    17.15008    17.15008    17.15008     0.00000     0.00000     0.00000
  Kinetic   619.93752   622.30127   621.99540    -0.33943     0.91593     0.74645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.56309     8.09924    10.98586    -0.87415    -0.27451     0.98077
  in kB       2.37481     2.54316     3.44955    -0.27448    -0.08620     0.30796
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.76 kB
  Total+kin.     4.370       4.494       5.410      -0.160      -0.104       0.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23003416 eV

  energy  without entropy=     -460.96154965  energy(sigma->0) =     -461.09579190
 
 d Force =-0.9954050E-02[-0.270E-01, 0.714E-02]  d Energy =-0.9944481E-02-0.957E-05
 d Force =-0.1083195E+00[-0.145E+00,-0.712E-01]  d Ewald  =-0.1083190E+00-0.438E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2278


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.230034  see above
  kinetic energy EKIN   =         9.491348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.89 K)
  nose potential ES     =        -9.691349
  nose kinetic   EPS    =         0.080073
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349962 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.6600
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        804.06        795.70

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
     LOOP+:  cpu time    5.9402: real time    6.4441


--------------------------------------- Iteration   2881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1299
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5285: real time    1.5288
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7043: real time    1.7539

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.9166299E-02  (-0.1419206E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0614584 magnetization 

  free energy =  -0.461220867826E+03  energy without entropy=  -0.460952389704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0490: real time    1.0492
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2390: real time    1.2601

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4404528E-05  (-0.4401790E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0614302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140

  free energy =  -0.461220872230E+03  energy without entropy=  -0.460952402683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1281
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8546: real time    0.8550
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9855: real time    1.0124

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1193439E-07  (-0.8565028E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0614302 magnetization 

  free energy =  -0.461220872242E+03  energy without entropy=  -0.460952396729E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0707: real time    0.0707
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -630.16167  -627.69993  -623.70123    -0.51966    -0.63093    -0.29914
  Hartree     2.59588     5.51394     5.68370     0.15451     0.19483    -0.77828
  E(xc)    -439.47796  -439.55068  -439.59068     0.01049    -0.02905    -0.02161
  Local      28.05716    20.82499    20.00282    -0.25373    -0.59127     1.41513
  n-local   377.38458   377.38458   377.38458     0.00000     0.00000     0.00000
  augment    17.15067    17.15067    17.15067     0.00000     0.00000     0.00000
  Kinetic   619.93355   622.45179   621.89057    -0.38580     0.89771     0.72068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57071     8.16386    10.90894    -0.99418    -0.15870     1.03680
  in kB       2.37720     2.56345     3.42540    -0.31217    -0.04983     0.32555
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.80 kB
  Total+kin.     4.408       4.546       5.432      -0.188      -0.059       0.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22087224 eV

  energy  without entropy=     -460.95239673  energy(sigma->0) =     -461.08663449
 
 d Force =-0.9178291E-02[-0.265E-01, 0.819E-02]  d Energy =-0.9161917E-02-0.164E-04
 d Force =-0.1107541E+00[-0.148E+00,-0.732E-01]  d Ewald  =-0.1107536E+00-0.539E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2249


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.220872  see above
  kinetic energy EKIN   =         9.676960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.66 K)
  nose potential ES     =        -9.888727
  nose kinetic   EPS    =         0.081548
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351090 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.6222
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        804.22        795.66

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.012
     LOOP+:  cpu time    5.9292: real time    6.4136


--------------------------------------- Iteration   2882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1344
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.3397: real time    1.3400
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5155: real time    1.5700

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.8791939E-02  (-0.1375646E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0615254 magnetization 

  free energy =  -0.461212080291E+03  energy without entropy=  -0.460943738913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0636: real time    1.0639
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0072: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    1.2565: real time    1.2806

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2727595E-05  (-0.2725571E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  0.7495

  free energy =  -0.461212083019E+03  energy without entropy=  -0.460943738211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1060
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8487: real time    0.8490
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9724: real time    0.9835

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.5752554E-09  (-0.5780558E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614998 magnetization 

  free energy =  -0.461212083018E+03  energy without entropy=  -0.460943741503E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2281: real time    0.2284
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.13266  -627.71725  -623.59922    -0.55736    -0.39517    -0.32063
  Hartree     2.60851     5.53328     5.75808     0.15536     0.25880    -0.84279
  E(xc)    -439.48097  -439.56350  -439.59094     0.01093    -0.02937    -0.02003
  Local      28.04395    20.75972    19.85980    -0.29449    -0.75751     1.58739
  n-local   377.38268   377.38268   377.38268     0.00000     0.00000     0.00000
  augment    17.15122    17.15122    17.15122     0.00000     0.00000     0.00000
  Kinetic   619.92135   622.60416   621.79138    -0.43132     0.88247     0.69270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58258     8.23882    10.84150    -1.11688    -0.04078     1.09664
  in kB       2.38093     2.58698     3.40423    -0.35070    -0.01281     0.34434
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.84 kB
  Total+kin.     4.449       4.603       5.459      -0.216      -0.014       0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21208302 eV

  energy  without entropy=     -460.94374150  energy(sigma->0) =     -461.07791226
 
 d Force =-0.8816336E-02[-0.265E-01, 0.885E-02]  d Energy =-0.8789224E-02-0.271E-04
 d Force =-0.1136842E+00[-0.152E+00,-0.756E-01]  d Ewald  =-0.1136837E+00-0.470E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.212083  see above
  kinetic energy EKIN   =         9.866204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.54 K)
  nose potential ES     =       -10.085581
  nose kinetic   EPS    =         0.079220
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352240 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3749: real time    0.5791
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        804.10        795.70

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    5.7307: real time    6.1406


--------------------------------------- Iteration   2883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1282
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.2317: real time    1.2321
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.4076: real time    1.4553

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.8898878E-02  (-0.1264361E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615989 magnetization 

  free energy =  -0.461203184140E+03  energy without entropy=  -0.460935097467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0684: real time    1.0691
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2762917E-05  (-0.2733348E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331

  free energy =  -0.461203186903E+03  energy without entropy=  -0.460935108788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8280: real time    0.8284
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9546: real time    0.9748

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.8905772E-08  (-0.6734052E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615765 magnetization 

  free energy =  -0.461203186894E+03  energy without entropy=  -0.460935103195E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2282: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.09257  -627.72790  -623.51155    -0.59697    -0.15723    -0.34013
  Hartree     2.62586     5.55300     5.82855     0.15577     0.32341    -0.90718
  E(xc)    -439.48411  -439.57633  -439.59086     0.01127    -0.02984    -0.01830
  Local      28.01893    20.68840    19.73042    -0.33581    -0.92824     1.76302
  n-local   377.37727   377.37727   377.37727     0.00000     0.00000     0.00000
  augment    17.15178    17.15178    17.15178     0.00000     0.00000     0.00000
  Kinetic   619.90107   622.75758   621.69936    -0.47533     0.87052     0.66231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58674     8.31232    10.77348    -1.24107     0.07861     1.15972
  in kB       2.38223     2.61006     3.38287    -0.38969     0.02468     0.36415
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.88 kB
  Total+kin.     4.488       4.661       5.485      -0.245       0.032       0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20318689 eV

  energy  without entropy=     -460.93510320  energy(sigma->0) =     -461.06914504
 
 d Force =-0.8884105E-02[-0.268E-01, 0.906E-02]  d Energy =-0.8896124E-02 0.120E-04
 d Force =-0.1171097E+00[-0.156E+00,-0.785E-01]  d Ewald  =-0.1171092E+00-0.557E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.203187  see above
  kinetic energy EKIN   =        10.053867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.37 K)
  nose potential ES     =       -10.277244
  nose kinetic   EPS    =         0.073233
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353331 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3782: real time    0.5963
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        803.98        796.45

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
     LOOP+:  cpu time    5.6115: real time    6.0534


--------------------------------------- Iteration   2884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1203
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.3448: real time    1.3451
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5210: real time    1.5610

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.9320640E-02  (-0.1172520E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616794 magnetization 

  free energy =  -0.461193866264E+03  energy without entropy=  -0.460926168182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2761564E-05  (-0.2767200E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7167
  0.7167

  free energy =  -0.461193869025E+03  energy without entropy=  -0.460926168916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1063
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8524: real time    0.8526
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.9792: real time    0.9891

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2329216E-08  (-0.6032246E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616476 magnetization 

  free energy =  -0.461193869023E+03  energy without entropy=  -0.460926171572E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0619
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.04160  -627.73156  -623.43788    -0.63855     0.08105    -0.35739
  Hartree     2.64610     5.57528     5.89830     0.15547     0.38812    -0.97124
  E(xc)    -439.48724  -439.58909  -439.59075     0.01153    -0.03046    -0.01638
  Local      27.98380    20.60852    19.61116    -0.37664    -1.10216     1.94102
  n-local   377.37351   377.37351   377.37351     0.00000     0.00000     0.00000
  augment    17.15230    17.15230    17.15230     0.00000     0.00000     0.00000
  Kinetic   619.87237   622.91190   621.61554    -0.51750     0.86252     0.62943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58774     8.38937    10.71069    -1.36569     0.19907     1.22545
  in kB       2.38255     2.63426     3.36315    -0.42883     0.06251     0.38479
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.92 kB
  Total+kin.     4.524       4.719       5.511      -0.273       0.078       0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19386902 eV

  energy  without entropy=     -460.92617157  energy(sigma->0) =     -461.06002030
 
 d Force =-0.9339428E-02[-0.276E-01, 0.888E-02]  d Energy =-0.9317872E-02-0.216E-04
 d Force =-0.1209823E+00[-0.160E+00,-0.819E-01]  d Ewald  =-0.1209818E+00-0.554E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.193869  see above
  kinetic energy EKIN   =        10.234446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.98 K)
  nose potential ES     =       -10.459086
  nose kinetic   EPS    =         0.064103
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354405 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5918
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        804.10        796.17

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time    5.7480: real time    6.1399


--------------------------------------- Iteration   2885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.2987: real time    1.2989
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    1.4775: real time    1.5194

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.1023932E-01  (-0.1181825E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617448 magnetization 

  free energy =  -0.461183629709E+03  energy without entropy=  -0.460916440791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0728: real time    1.0731
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2799003E-05  (-0.2781431E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.461183632508E+03  energy without entropy=  -0.460916449943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8419: real time    0.8422
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9681: real time    0.9883

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.6762093E-09  (-0.5999231E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617206 magnetization 

  free energy =  -0.461183632507E+03  energy without entropy=  -0.460916445883E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.98007  -627.72801  -623.37774    -0.68220     0.31771    -0.37221
  Hartree     2.67062     5.59841     5.96434     0.15452     0.45252    -1.03426
  E(xc)    -439.49001  -439.60180  -439.59092     0.01177    -0.03118    -0.01425
  Local      27.93675    20.52200    19.50470    -0.41638    -1.27794     2.11969
  n-local   377.37169   377.37169   377.37169     0.00000     0.00000     0.00000
  augment    17.15287    17.15287    17.15287     0.00000     0.00000     0.00000
  Kinetic   619.83579   623.06637   621.54104    -0.55720     0.85852     0.59394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58615     8.47004    10.65448    -1.48949     0.31963     1.29291
  in kB       2.38205     2.65959     3.34550    -0.46770     0.10036     0.40597
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.96 kB
  Total+kin.     4.558       4.778       5.537      -0.301       0.125       0.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18363251 eV

  energy  without entropy=     -460.91644588  energy(sigma->0) =     -461.05003920
 
 d Force =-0.1022867E-01[-0.288E-01, 0.831E-02]  d Energy =-0.1023652E-01 0.785E-05
 d Force =-0.1252226E+00[-0.165E+00,-0.857E-01]  d Ewald  =-0.1252222E+00-0.421E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2152


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.183633  see above
  kinetic energy EKIN   =        10.402235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.19 K)
  nose potential ES     =       -10.626651
  nose kinetic   EPS    =         0.052680
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355368 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5755
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        804.73        796.29

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time    5.6878: real time    6.0889


--------------------------------------- Iteration   2886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1245
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.2002: real time    1.2004
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3781: real time    1.4210

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.1151459E-01  (-0.1099205E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0618190 magnetization 

  free energy =  -0.461172117923E+03  energy without entropy=  -0.460905563847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1224
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0941: real time    1.0943
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2842: real time    1.3103

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2473976E-05  (-0.2448215E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5939
  0.5939

  free energy =  -0.461172120397E+03  energy without entropy=  -0.460905564352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1268
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8284: real time    0.8291
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9566: real time    0.9846

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1908211E-07  (-0.6294014E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617934 magnetization 

  free energy =  -0.461172120377E+03  energy without entropy=  -0.460905566551E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.90843  -627.71718  -623.33051    -0.72797     0.55075    -0.38441
  Hartree     2.69807     5.62343     6.02963     0.15255     0.51604    -1.09588
  E(xc)    -439.49218  -439.61474  -439.59169     0.01206    -0.03202    -0.01195
  Local      27.87905    20.42799    19.40743    -0.45379    -1.45406     2.29755
  n-local   377.37071   377.37071   377.37071     0.00000     0.00000     0.00000
  augment    17.15347    17.15347    17.15347     0.00000     0.00000     0.00000
  Kinetic   619.79161   623.22046   621.47673    -0.59400     0.85891     0.55582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58080     8.55265    10.60428    -1.61115     0.43962     1.36113
  in kB       2.38037     2.68553     3.32974    -0.50590     0.13804     0.42739
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.99 kB
  Total+kin.     4.587       4.834       5.560      -0.328       0.171       0.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17212038 eV

  energy  without entropy=     -460.90556655  energy(sigma->0) =     -461.03884346
 
 d Force =-0.1153337E-01[-0.303E-01, 0.725E-02]  d Energy =-0.1151213E-01-0.212E-04
 d Force =-0.1297029E+00[-0.170E+00,-0.898E-01]  d Ewald  =-0.1297024E+00-0.478E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.172120  see above
  kinetic energy EKIN   =        10.551603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.83 K)
  nose potential ES     =       -10.775802
  nose kinetic   EPS    =         0.040073
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356247 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5886
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        804.14        796.91

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    5.6087: real time    6.0292


--------------------------------------- Iteration   2887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1230
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4012: real time    1.4016
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5784: real time    1.6201

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.1327421E-01  (-0.1052954E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618997 magnetization 

  free energy =  -0.461158846187E+03  energy without entropy=  -0.460893037556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0717: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3243881E-05  (-0.3228277E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  0.7773

  free energy =  -0.461158849431E+03  energy without entropy=  -0.460893044491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1073
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8303: real time    0.8305
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9422: real time    0.9665

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2011484E-07  (-0.5745286E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618849 magnetization 

  free energy =  -0.461158849451E+03  energy without entropy=  -0.460893042092E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2956: real time    0.2961
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.82726  -627.69915  -623.29546    -0.77590     0.77814    -0.39387
  Hartree     2.72911     5.64935     6.09163     0.14960     0.57824    -1.15542
  E(xc)    -439.49366  -439.62820  -439.59313     0.01241    -0.03301    -0.00954
  Local      27.80992    20.32809    19.32122    -0.48820    -1.62904     2.47269
  n-local   377.37559   377.37559   377.37559     0.00000     0.00000     0.00000
  augment    17.15425    17.15425    17.15425     0.00000     0.00000     0.00000
  Kinetic   619.74097   623.37320   621.42355    -0.62741     0.86353     0.51498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57741     8.64163    10.56614    -1.72950     0.55786     1.42883
  in kB       2.37930     2.71347     3.31776    -0.54306     0.17517     0.44865
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.03 kB
  Total+kin.     4.613       4.889       5.582      -0.355       0.217       0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15884945 eV

  energy  without entropy=     -460.89304209  energy(sigma->0) =     -461.02594577
 
 d Force =-0.1326966E-01[-0.324E-01, 0.585E-02]  d Energy =-0.1327093E-01 0.126E-05
 d Force =-0.1342499E+00[-0.174E+00,-0.940E-01]  d Ewald  =-0.1342495E+00-0.316E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.158849  see above
  kinetic energy EKIN   =        10.677219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.74 K)
  nose potential ES     =       -10.902855
  nose kinetic   EPS    =         0.027529
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356957 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5679
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        805.27        795.86

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time    5.7484: real time    6.1497


--------------------------------------- Iteration   2888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.3868: real time    1.3872
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5625: real time    1.6053

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1530988E-01  (-0.1062169E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620157 magnetization 

  free energy =  -0.461143539547E+03  energy without entropy=  -0.460878588521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0722: real time    1.0727
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2852

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3098969E-05  (-0.3062651E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6128
  0.6128

  free energy =  -0.461143542646E+03  energy without entropy=  -0.460878589142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1088
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8284: real time    0.8292
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9439: real time    0.9668

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1437320E-07  (-0.6855324E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620013 magnetization 

  free energy =  -0.461143542631E+03  energy without entropy=  -0.460878591637E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.73732  -627.67417  -623.27175    -0.82600     0.99790    -0.40051
  Hartree     2.76271     5.67652     6.15318     0.14539     0.63850    -1.21236
  E(xc)    -439.49477  -439.64249  -439.59521     0.01280    -0.03415    -0.00710
  Local      27.73064    20.22258    19.24225    -0.51849    -1.80127     2.64332
  n-local   377.37585   377.37585   377.37585     0.00000     0.00000     0.00000
  augment    17.15524    17.15524    17.15524     0.00000     0.00000     0.00000
  Kinetic   619.68456   623.52393   621.38206    -0.65709     0.87258     0.47146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.56541     8.72598    10.53013    -1.84338     0.67355     1.49481
  in kB       2.37554     2.73995     3.30645    -0.57882     0.21149     0.46937
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.06 kB
  Total+kin.     4.630       4.938       5.598      -0.381       0.261       0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14354263 eV

  energy  without entropy=     -460.87859164  energy(sigma->0) =     -461.01106713
 
 d Force =-0.1528364E-01[-0.345E-01, 0.394E-02]  d Energy =-0.1530682E-01 0.232E-04
 d Force =-0.1386381E+00[-0.179E+00,-0.982E-01]  d Ewald  =-0.1386379E+00-0.202E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.143543  see above
  kinetic energy EKIN   =        10.774483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.76 K)
  nose potential ES     =       -11.004713
  nose kinetic   EPS    =         0.016298
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357475 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5728
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        805.27        795.47

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    5.7502: real time    6.1359


--------------------------------------- Iteration   2889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1177
    SETDIJ:  cpu time    0.0269: real time    0.0272
     EDDAV:  cpu time    1.1533: real time    1.1535
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3307: real time    1.3695

 eigenvalue-minimisations  :   604
 total energy-change (2. order) : 0.1733765E-01  (-0.1064580E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0621488 magnetization 

  free energy =  -0.461126205000E+03  energy without entropy=  -0.460862210349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0714: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2859

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2583898E-05  (-0.2587325E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0621262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  0.7002

  free energy =  -0.461126207584E+03  energy without entropy=  -0.460862214463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8505: real time    0.8509
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9762: real time    0.9935

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2969500E-08  (-0.5303380E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0621262 magnetization 

  free energy =  -0.461126207587E+03  energy without entropy=  -0.460862212965E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: 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    32.08851    32.08851    32.08851
  Ewald    -629.63953  -627.64264  -623.25843    -0.87826     1.20807    -0.40428
  Hartree     2.79923     5.70398     6.21167     0.13994     0.69643    -1.26601
  E(xc)    -439.49618  -439.65750  -439.59772     0.01316    -0.03538    -0.00468
  Local      27.64117    20.11339    19.17222    -0.54396    -1.96922     2.80738
  n-local   377.37715   377.37715   377.37715     0.00000     0.00000     0.00000
  augment    17.15630    17.15630    17.15630     0.00000     0.00000     0.00000
  Kinetic   619.62336   623.67116   621.35228    -0.68253     0.88559     0.42530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.55001     8.81034    10.50198    -1.95165     0.78548     1.55772
  in kB       2.37070     2.76644     3.29762    -0.61282     0.24664     0.48912
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.08 kB
  Total+kin.     4.640       4.981       5.609      -0.407       0.304       0.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12620759 eV

  energy  without entropy=     -460.86221296  energy(sigma->0) =     -460.99421028
 
 d Force =-0.1733171E-01[-0.366E-01, 0.198E-02]  d Energy =-0.1733504E-01 0.334E-05
 d Force =-0.1426423E+00[-0.183E+00,-0.102E+00]  d Ewald  =-0.1426424E+00 0.177E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    1.1909


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0233

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.126208  see above
  kinetic energy EKIN   =        10.839883
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.79 K)
  nose potential ES     =       -11.078978
  nose kinetic   EPS    =         0.007482
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357821 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3766: real time    0.8698
    FEWALD:  cpu time    0.0239: real time    0.0258

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        805.12        795.27

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time    5.5591: real time    7.2888


--------------------------------------- Iteration   2890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.2524
    SETDIJ:  cpu time    0.0261: real time    0.0313
     EDDAV:  cpu time    1.4555: real time    1.4649
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6308: real time    1.8183

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.1937610E-01  (-0.1085553E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0622650 magnetization 

  free energy =  -0.461106831486E+03  energy without entropy=  -0.460843891089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1376
    SETDIJ:  cpu time    0.0264: real time    0.0332
     EDDAV:  cpu time    1.0696: real time    2.0437
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0601
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    2.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4302802E-05  (-0.4285016E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0622525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.461106835788E+03  energy without entropy=  -0.460843891359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1064
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9188: real time    0.9190
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0441: real time    1.0561

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2296929E-07  (-0.8935652E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0622525 magnetization 

  free energy =  -0.461106835811E+03  energy without entropy=  -0.460843894056E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.53496  -627.60517  -623.25447    -0.93264     1.40685    -0.40517
  Hartree     2.83783     5.73180     6.26959     0.13309     0.75139    -1.31601
  E(xc)    -439.49867  -439.67269  -439.60038     0.01341    -0.03666    -0.00228
  Local      27.54307    20.00129    19.10754    -0.56375    -2.13126     2.96326
  n-local   377.38478   377.38478   377.38478     0.00000     0.00000     0.00000
  augment    17.15739    17.15739    17.15739     0.00000     0.00000     0.00000
  Kinetic   619.55795   623.81445   621.33397    -0.70349     0.90256     0.37662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53590     8.90036    10.48694    -2.05338     0.89288     1.61643
  in kB       2.36627     2.79471     3.29289    -0.64476     0.28036     0.50756
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.09 kB
  Total+kin.     4.644       5.020       5.616      -0.431       0.345       0.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10683581 eV

  energy  without entropy=     -460.84389406  energy(sigma->0) =     -460.97536493
 
 d Force =-0.1938820E-01[-0.388E-01, 0.188E-04]  d Energy =-0.1937178E-01-0.164E-04
 d Force =-0.1459979E+00[-0.187E+00,-0.105E+00]  d Ewald  =-0.1459986E+00 0.647E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.106836  see above
  kinetic energy EKIN   =        10.870991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.76 K)
  nose potential ES     =       -11.124037
  nose kinetic   EPS    =         0.001901
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357981 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6166
    FEWALD:  cpu time    0.0239: real time    0.0277

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        805.00        795.27

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.9194: real time    7.7916


--------------------------------------- Iteration   2891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1237
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5192: real time    1.5196
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6946: real time    1.7382

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2133189E-01  (-0.1116736E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0623851 magnetization 

  free energy =  -0.461085503903E+03  energy without entropy=  -0.460823701593E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0598: real time    1.0602
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2711

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5351114E-05  (-0.5332581E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0623851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626

  free energy =  -0.461085509254E+03  energy without entropy=  -0.460823709386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.8786: real time    0.8790
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0020: real time    1.0252

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4143340E-07  (-0.9210635E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0623851 magnetization 

  free energy =  -0.461085509295E+03  energy without entropy=  -0.460823707657E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.42486  -627.56250  -623.25877    -0.98907     1.59259    -0.40320
  Hartree     2.87838     5.75931     6.32472     0.12484     0.80304    -1.36181
  E(xc)    -439.50303  -439.68702  -439.60304     0.01351    -0.03797     0.00009
  Local      27.43725    19.88806    19.04951    -0.57731    -2.28591     3.10900
  n-local   377.39845   377.39845   377.39845     0.00000     0.00000     0.00000
  augment    17.15853    17.15853    17.15853     0.00000     0.00000     0.00000
  Kinetic   619.48955   623.95283   621.32648    -0.71954     0.92297     0.32565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.52277     8.99617    10.48438    -2.14758     0.99472     1.66973
  in kB       2.36215     2.82479     3.29209    -0.67434     0.31234     0.52430
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.28 kB
  total pressure  =      5.10 kB
  Total+kin.     4.640       5.055       5.618      -0.455       0.384       0.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08550930 eV

  energy  without entropy=     -460.82370766  energy(sigma->0) =     -460.95460848
 
 d Force =-0.2135077E-01[-0.408E-01,-0.195E-02]  d Energy =-0.2132652E-01-0.243E-04
 d Force =-0.1484665E+00[-0.189E+00,-0.108E+00]  d Ewald  =-0.1484672E+00 0.673E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085509  see above
  kinetic energy EKIN   =        10.866695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  337.62 K)
  nose potential ES     =       -11.139124
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357938 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5390
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        804.77        794.53

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9284: real time    6.2944


--------------------------------------- Iteration   2892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4098: real time    1.4101
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5855: real time    1.6285

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.2301570E-01  (-0.1060170E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625219 magnetization 

  free energy =  -0.461062493555E+03  energy without entropy=  -0.460801913475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1244
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    1.0477: real time    1.0481
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2405: real time    1.2674

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3679766E-05  (-0.3659103E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.461062497235E+03  energy without entropy=  -0.460801914575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8410: real time    0.8412
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9679: real time    0.9861

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.8248207E-08  (-0.7271436E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0625218 magnetization 

  free energy =  -0.461062497227E+03  energy without entropy=  -0.460801917235E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.31060  -627.51554  -623.27020    -1.04744     1.76382    -0.39844
  Hartree     2.92031     5.78604     6.37947     0.11502     0.85087    -1.40288
  E(xc)    -439.50975  -439.69935  -439.60576     0.01347    -0.03932     0.00247
  Local      27.32529    19.77535    18.99466    -0.58398    -2.43174     3.24281
  n-local   377.40970   377.40970   377.40970     0.00000     0.00000     0.00000
  augment    17.15968    17.15968    17.15968     0.00000     0.00000     0.00000
  Kinetic   619.41890   624.08594   621.32890    -0.73043     0.94671     0.27269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.50205     9.09032    10.48498    -2.23337     1.09034     1.71665
  in kB       2.35564     2.85435     3.29228    -0.70128     0.34237     0.53903
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.27 kB
  total pressure  =      5.11 kB
  Total+kin.     4.628       5.082       5.613      -0.478       0.420       0.393


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06249723 eV

  energy  without entropy=     -460.80191724  energy(sigma->0) =     -460.93220723
 
 d Force =-0.2303952E-01[-0.424E-01,-0.371E-02]  d Energy =-0.2301207E-01-0.275E-04
 d Force =-0.1497953E+00[-0.190E+00,-0.110E+00]  d Ewald  =-0.1497962E+00 0.925E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1970


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.062497  see above
  kinetic energy EKIN   =        10.827355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.40 K)
  nose potential ES     =       -11.124344
  nose kinetic   EPS    =         0.001796
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357690 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5507
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        804.92        794.61

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    5.7784: real time    6.1316


--------------------------------------- Iteration   2893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1187
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4347: real time    1.4349
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6113: real time    1.6513

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.2434413E-01  (-0.9937301E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0626594 magnetization 

  free energy =  -0.461038153104E+03  energy without entropy=  -0.460778864746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0580: real time    1.0583
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.2615

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3763292E-05  (-0.3734592E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0626606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.461038156867E+03  energy without entropy=  -0.460778871721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8678: real time    0.8680
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9872: real time    1.0130

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.4754384E-08  (-0.7882027E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0626606 magnetization 

  free energy =  -0.461038156863E+03  energy without entropy=  -0.460778869382E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2277: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.19364  -627.46534  -623.28757    -1.10758     1.91934    -0.39095
  Hartree     2.96295     5.81142     6.43196     0.10372     0.89451    -1.43883
  E(xc)    -439.51880  -439.70868  -439.60865     0.01333    -0.04074     0.00486
  Local      27.20888    19.66513    18.94402    -0.58346    -2.56736     3.36305
  n-local   377.42568   377.42568   377.42568     0.00000     0.00000     0.00000
  augment    17.16082    17.16082    17.16082     0.00000     0.00000     0.00000
  Kinetic   619.34742   624.21250   621.34004    -0.73591     0.97307     0.21812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48182     9.19003    10.49481    -2.30992     1.17882     1.75624
  in kB       2.34929     2.88567     3.29536    -0.72531     0.37015     0.55146
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.11 kB
  Total+kin.     4.608       5.105       5.603      -0.500       0.453       0.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03815686 eV

  energy  without entropy=     -460.77886938  energy(sigma->0) =     -460.90851312
 
 d Force =-0.2436650E-01[-0.436E-01,-0.513E-02]  d Energy =-0.2434036E-01-0.261E-04
 d Force =-0.1497776E+00[-0.190E+00,-0.110E+00]  d Ewald  =-0.1497788E+00 0.118E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.038157  see above
  kinetic energy EKIN   =        10.754697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.14 K)
  nose potential ES     =       -11.080667
  nose kinetic   EPS    =         0.006883
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357244 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5594
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        804.65        794.88

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8386: real time    6.2022


--------------------------------------- Iteration   2894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5114: real time    1.5120
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6872: real time    1.7280

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.2529226E-01  (-0.9741753E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0627965 magnetization 

  free energy =  -0.461012864602E+03  energy without entropy=  -0.460754930716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0704: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2594: real time    1.2772

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5560285E-05  (-0.5541605E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0628062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866

  free energy =  -0.461012870163E+03  energy without entropy=  -0.460754934761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9085: real time    0.9088
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0366: real time    1.0547

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1316539E-07  (-0.9433527E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0628062 magnetization 

  free energy =  -0.461012870176E+03  energy without entropy=  -0.460754937111E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.07556  -627.41304  -623.30972    -1.16931     2.05818    -0.38081
  Hartree     3.00632     5.83472     6.48381     0.09082     0.93362    -1.46926
  E(xc)    -439.52945  -439.71453  -439.61168     0.01311    -0.04225     0.00722
  Local      27.08896    19.55970    18.89507    -0.57528    -2.69164     3.46819
  n-local   377.44256   377.44256   377.44256     0.00000     0.00000     0.00000
  augment    17.16200    17.16200    17.16200     0.00000     0.00000     0.00000
  Kinetic   619.27639   624.33184   621.35846    -0.73574     1.00197     0.16251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.45974     9.29175    10.50900    -2.37640     1.25988     1.78785
  in kB       2.34235     2.91760     3.29982    -0.74619     0.39560     0.56138
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.10 kB
  Total+kin.     4.581       5.122       5.586      -0.520       0.483       0.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01287018 eV

  energy  without entropy=     -460.75493711  energy(sigma->0) =     -460.88390364
 
 d Force =-0.2530302E-01[-0.444E-01,-0.618E-02]  d Energy =-0.2528669E-01-0.163E-04
 d Force =-0.1482341E+00[-0.188E+00,-0.109E+00]  d Ewald  =-0.1482353E+00 0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.012870  see above
  kinetic energy EKIN   =        10.651648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.94 K)
  nose potential ES     =       -11.009885
  nose kinetic   EPS    =         0.014499
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356608 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5471
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        804.57        795.00

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9681: real time    6.3263


--------------------------------------- Iteration   2895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1194
    SETDIJ:  cpu time    0.0284: real time    0.0288
     EDDAV:  cpu time    1.5504: real time    1.5507
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7283: real time    1.7688

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2569002E-01  (-0.9629345E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0629473 magnetization 

  free energy =  -0.460987180142E+03  energy without entropy=  -0.460730645377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1321: real time    0.1506
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.2993: real time    1.3177

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7433704E-05  (-0.7411782E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0629597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6173
  0.6173

  free energy =  -0.460987187576E+03  energy without entropy=  -0.460730657726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9441: real time    0.9443
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0711: real time    1.0875

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4432059E-07  (-0.1346730E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0629597 magnetization 

  free energy =  -0.460987187620E+03  energy without entropy=  -0.460730655435E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.95796  -627.35986  -623.33547    -1.23238     2.17963    -0.36811
  Hartree     3.04906     5.85566     6.53401     0.07641     0.96793    -1.49391
  E(xc)    -439.54055  -439.71722  -439.61470     0.01279    -0.04377     0.00953
  Local      26.96793    19.46102    18.84804    -0.55924    -2.80349     3.55702
  n-local   377.45764   377.45764   377.45764     0.00000     0.00000     0.00000
  augment    17.16323    17.16323    17.16323     0.00000     0.00000     0.00000
  Kinetic   619.20756   624.44246   621.38277    -0.72998     1.03271     0.10636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43542     9.39145    10.52402    -2.43242     1.33302     1.81089
  in kB       2.33472     2.94891     3.30454    -0.76378     0.41857     0.56862
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.08 kB
  Total+kin.     4.548       5.132       5.563      -0.539       0.511       0.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98718762 eV

  energy  without entropy=     -460.73065543  energy(sigma->0) =     -460.85892153
 
 d Force =-0.2570482E-01[-0.446E-01,-0.682E-02]  d Energy =-0.2568256E-01-0.223E-04
 d Force =-0.1450298E+00[-0.184E+00,-0.106E+00]  d Ewald  =-0.1450311E+00 0.131E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.987188  see above
  kinetic energy EKIN   =        10.522278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.92 K)
  nose potential ES     =       -10.914539
  nose kinetic   EPS    =         0.023622
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355826 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5848
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        803.98        794.96

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0789: real time    6.4937


--------------------------------------- Iteration   2896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5174: real time    1.5177
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6929: real time    1.7302

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2544843E-01  (-0.9176173E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631036 magnetization 

  free energy =  -0.460961739144E+03  energy without entropy=  -0.460706640207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1182
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0707: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6147892E-05  (-0.6146884E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601

  free energy =  -0.460961745292E+03  energy without entropy=  -0.460706642845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9752: real time    0.9756
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1015: real time    1.1194

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4014055E-07  (-0.1119791E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631132 magnetization 

  free energy =  -0.460961745333E+03  energy without entropy=  -0.460706646349E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.84245  -627.30706  -623.36368    -1.29652     2.28328    -0.35293
  Hartree     3.09174     5.87322     6.58322     0.06047     0.99726    -1.51243
  E(xc)    -439.55091  -439.71774  -439.61749     0.01232    -0.04525     0.01175
  Local      26.84616    19.37189    18.80157    -0.53518    -2.90219     3.62830
  n-local   377.47446   377.47446   377.47446     0.00000     0.00000     0.00000
  augment    17.16444    17.16444    17.16444     0.00000     0.00000     0.00000
  Kinetic   619.14232   624.54320   621.41101    -0.71843     1.06531     0.05035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41426     9.49091    10.54204    -2.47733     1.39840     1.82504
  in kB       2.32807     2.98014     3.31019    -0.77788     0.43910     0.57306
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.06 kB
  Total+kin.     4.512       5.138       5.535      -0.557       0.535       0.440


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96174533 eV

  energy  without entropy=     -460.70664635  energy(sigma->0) =     -460.83419584
 
 d Force =-0.2548403E-01[-0.441E-01,-0.682E-02]  d Energy =-0.2544229E-01-0.417E-04
 d Force =-0.1400947E+00[-0.178E+00,-0.102E+00]  d Ewald  =-0.1400961E+00 0.145E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.961745  see above
  kinetic energy EKIN   =        10.371512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.24 K)
  nose potential ES     =       -10.797818
  nose kinetic   EPS    =         0.033111
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354940 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5631
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        804.77        794.61

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0359: real time    6.4245


--------------------------------------- Iteration   2897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5576: real time    1.5580
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7330: real time    1.7742

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2456277E-01  (-0.9104774E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632449 magnetization 

  free energy =  -0.460937182521E+03  energy without entropy=  -0.460683530718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2678

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6308978E-05  (-0.6295754E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  0.6689

  free energy =  -0.460937188830E+03  energy without entropy=  -0.460683538444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1097
    SETDIJ:  cpu time    0.0267: real time    0.0270
     EDDAV:  cpu time    0.9390: real time    0.9391
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0641: real time    1.0782

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2785237E-07  (-0.1091086E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632587 magnetization 

  free energy =  -0.460937188858E+03  energy without entropy=  -0.460683537444E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.73063  -627.25590  -623.39325    -1.36139     2.36894    -0.33535
  Hartree     3.13268     5.88723     6.63118     0.04296     1.02140    -1.52481
  E(xc)    -439.55962  -439.71753  -439.61990     0.01171    -0.04664     0.01383
  Local      26.72642    19.29420    18.75517    -0.50286    -2.98694     3.68143
  n-local   377.49219   377.49219   377.49219     0.00000     0.00000     0.00000
  augment    17.16559    17.16559    17.16559     0.00000     0.00000     0.00000
  Kinetic   619.08214   624.63247   621.44164    -0.70127     1.09910    -0.00491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.39728     9.58675    10.56113    -2.51085     1.45586     1.83019
  in kB       2.32274     3.01024     3.31619    -0.78841     0.45714     0.57468
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.04 kB
  Total+kin.     4.472       5.139       5.504      -0.573       0.555       0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93718886 eV

  energy  without entropy=     -460.68353744  energy(sigma->0) =     -460.81036315
 
 d Force =-0.2459453E-01[-0.429E-01,-0.624E-02]  d Energy =-0.2455647E-01-0.381E-04
 d Force =-0.1334111E+00[-0.171E+00,-0.959E-01]  d Ewald  =-0.1334124E+00 0.134E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.937189  see above
  kinetic energy EKIN   =        10.204830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.06 K)
  nose potential ES     =       -10.663441
  nose kinetic   EPS    =         0.041842
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353957 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3752: real time    0.5688
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        804.61        794.88

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.0354: real time    6.4079


--------------------------------------- Iteration   2898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5584: real time    1.5589
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7721

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2301390E-01  (-0.9043046E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633746 magnetization 

  free energy =  -0.460914174928E+03  energy without entropy=  -0.460661971974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0560: real time    1.0567
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0590
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6370109E-05  (-0.6348107E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6677
  0.6677

  free energy =  -0.460914181298E+03  energy without entropy=  -0.460661973942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.8983: real time    0.8985
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0253: real time    1.0395

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.2620209E-07  (-0.1114291E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0633896 magnetization 

  free energy =  -0.460914181324E+03  energy without entropy=  -0.460661977943E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3336: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.62402  -627.20763  -623.42313    -1.42663     2.43667    -0.31540
  Hartree     3.17265     5.89676     6.67804     0.02402     1.04024    -1.53110
  E(xc)    -439.56626  -439.71799  -439.62186     0.01101    -0.04794     0.01578
  Local      26.60899    19.23042    18.70817    -0.46250    -3.05731     3.71599
  n-local   377.51002   377.51002   377.51002     0.00000     0.00000     0.00000
  augment    17.16662    17.16662    17.16662     0.00000     0.00000     0.00000
  Kinetic   619.02794   624.70974   621.47260    -0.67857     1.13420    -0.05867
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38444     9.67644    10.57896    -2.53267     1.50586     1.82659
  in kB       2.31871     3.03840     3.32179    -0.79526     0.47284     0.57355
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.01 kB
  Total+kin.     4.432       5.136       5.468      -0.587       0.573       0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91418132 eV

  energy  without entropy=     -460.66197794  energy(sigma->0) =     -460.78807963
 
 d Force =-0.2302640E-01[-0.411E-01,-0.493E-02]  d Energy =-0.2300753E-01-0.189E-04
 d Force =-0.1250119E+00[-0.162E+00,-0.882E-01]  d Ewald  =-0.1250128E+00 0.905E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2165


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.914181  see above
  kinetic energy EKIN   =        10.027963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.56 K)
  nose potential ES     =       -10.515518
  nose kinetic   EPS    =         0.048840
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352897 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3744: real time    0.5918
    FEWALD:  cpu time    0.0230: real time    0.0243

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        804.61        794.38

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    5.9874: real time    6.4040


--------------------------------------- Iteration   2899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1289
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5628: real time    1.5633
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7383: real time    1.7896

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2085920E-01  (-0.9924800E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0634851 magnetization 

  free energy =  -0.460893322099E+03  energy without entropy=  -0.460642543428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1448: real time    0.2223
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0610: real time    1.0617
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2989: real time    1.3782

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7949687E-05  (-0.7938375E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0635032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7100
  0.7100

  free energy =  -0.460893330049E+03  energy without entropy=  -0.460642553445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1174
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9386: real time    0.9392
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0653: real time    1.0869

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4691083E-07  (-0.1264155E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0635032 magnetization 

  free energy =  -0.460893330096E+03  energy without entropy=  -0.460642553178E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3329: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.52405  -627.16342  -623.45232    -1.49183     2.48675    -0.29314
  Hartree     3.21001     5.90188     6.72370     0.00374     1.05380    -1.53113
  E(xc)    -439.57092  -439.72015  -439.62339     0.01031    -0.04914     0.01757
  Local      26.49668    19.18181    18.66012    -0.41417    -3.11288     3.73152
  n-local   377.52611   377.52611   377.52611     0.00000     0.00000     0.00000
  augment    17.16751    17.16751    17.16751     0.00000     0.00000     0.00000
  Kinetic   618.98070   624.77394   621.50263    -0.65062     1.16999    -0.11039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37454     9.75620    10.59287    -2.54257     1.54851     1.81443
  in kB       2.31560     3.06344     3.32616    -0.79836     0.48623     0.56973
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.98 kB
  Total+kin.     4.391       5.128       5.431      -0.599       0.588       0.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89333010 eV

  energy  without entropy=     -460.64255318  energy(sigma->0) =     -460.76794164
 
 d Force =-0.2086961E-01[-0.387E-01,-0.303E-02]  d Energy =-0.2085123E-01-0.184E-04
 d Force =-0.1149881E+00[-0.151E+00,-0.789E-01]  d Ewald  =-0.1149890E+00 0.894E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2292


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.893330  see above
  kinetic energy EKIN   =         9.846557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.93 K)
  nose potential ES     =       -10.358414
  nose kinetic   EPS    =         0.053377
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351809 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.6322
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        804.41        794.69

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.0814: real time    6.6419


--------------------------------------- Iteration   2900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1281
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5450: real time    1.5456
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7215: real time    1.7694

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1816974E-01  (-0.1029565E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0635821 magnetization 

  free energy =  -0.460875160306E+03  energy without entropy=  -0.460625774933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0823: real time    1.0826
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2748: real time    1.2953

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7173133E-05  (-0.7159145E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0636027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.460875167479E+03  energy without entropy=  -0.460625777802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1235
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0070: real time    1.0074
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1342: real time    1.1600

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5183210E-07  (-0.1249851E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0636027 magnetization 

  free energy =  -0.460875167531E+03  energy without entropy=  -0.460625782456E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.43208  -627.12436  -623.47988    -1.55657     2.51964    -0.26857
  Hartree     3.24570     5.90140     6.76815    -0.01787     1.06198    -1.52498
  E(xc)    -439.57393  -439.72440  -439.62454     0.00970    -0.05028     0.01921
  Local      26.38960    19.15057    18.61070    -0.35809    -3.15356     3.72812
  n-local   377.54062   377.54062   377.54062     0.00000     0.00000     0.00000
  augment    17.16828    17.16828    17.16828     0.00000     0.00000     0.00000
  Kinetic   618.94098   624.82507   621.53005    -0.61761     1.20665    -0.15946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36767     9.82570    10.60189    -2.54044     1.58442     1.79431
  in kB       2.31344     3.08526     3.32899    -0.79770     0.49751     0.56341
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.95 kB
  Total+kin.     4.351       5.116       5.391      -0.608       0.601       0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87516753 eV

  energy  without entropy=     -460.62578246  energy(sigma->0) =     -460.75047499
 
 d Force =-0.1816818E-01[-0.358E-01,-0.573E-03]  d Energy =-0.1816256E-01-0.561E-05
 d Force =-0.1034785E+00[-0.139E+00,-0.680E-01]  d Ewald  =-0.1034790E+00 0.423E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2379


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.875168  see above
  kinetic energy EKIN   =         9.666020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.32 K)
  nose potential ES     =       -10.196602
  nose kinetic   EPS    =         0.055037
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350712 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.6624
    FEWALD:  cpu time    0.0235: real time    0.0241

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        804.61        794.49

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.1121: real time    6.6485


--------------------------------------- Iteration   2901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.2304
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.5541: real time    1.5597
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7303: real time    1.8860

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1489336E-01  (-0.9403881E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0636634 magnetization 

  free energy =  -0.460860274117E+03  energy without entropy=  -0.460612225929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1223
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0501: real time    1.0505
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2444: real time    1.2674

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6885472E-05  (-0.6861222E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0636816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

  free energy =  -0.460860281002E+03  energy without entropy=  -0.460612235311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1070: real time    0.1367
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9024: real time    0.9028
       DOS:  cpu time    0.0021: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.0376: real time    1.0716

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.3522973E-07  (-0.1228605E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0636816 magnetization 

  free energy =  -0.460860281037E+03  energy without entropy=  -0.460612234536E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.34929  -627.09143  -623.50495    -1.62037     2.53595    -0.24171
  Hartree     3.27822     5.89571     6.81135    -0.04072     1.06483    -1.51283
  E(xc)    -439.57573  -439.73045  -439.62530     0.00918    -0.05137     0.02065
  Local      26.29038    19.13715    18.55961    -0.29449    -3.17913     3.70610
  n-local   377.55385   377.55385   377.55385     0.00000     0.00000     0.00000
  augment    17.16890    17.16890    17.16890     0.00000     0.00000     0.00000
  Kinetic   618.90926   624.86260   621.55363    -0.58000     1.24359    -0.20528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36408     9.88483    10.60560    -2.52639     1.61387     1.76693
  in kB       2.31232     3.10383     3.33015    -0.79329     0.50675     0.55481
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.92 kB
  Total+kin.     4.312       5.101       5.350      -0.615       0.611       0.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86028104 eV

  energy  without entropy=     -460.61223454  energy(sigma->0) =     -460.73625779
 
 d Force =-0.1490456E-01[-0.322E-01, 0.238E-02]  d Energy =-0.1488649E-01-0.181E-04
 d Force =-0.9065603E-01[-0.125E+00,-0.558E-01]  d Ewald  =-0.9065580E-01-0.228E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2359


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.860281  see above
  kinetic energy EKIN   =         9.491416
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.89 K)
  nose potential ES     =       -10.034537
  nose kinetic   EPS    =         0.053740
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349662 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6611
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        803.79        794.84

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    6.0073: real time    6.6636


--------------------------------------- Iteration   2902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1458
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5517: real time    1.5521
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7279: real time    1.7934

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1114466E-01  (-0.9658425E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0637214 magnetization 

  free energy =  -0.460849136344E+03  energy without entropy=  -0.460602364397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1217
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0615: real time    1.0619
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2793

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9269577E-05  (-0.9260340E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0637380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.6290

  free energy =  -0.460849145614E+03  energy without entropy=  -0.460602370241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9302: real time    0.9304
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0451: real time    1.0693

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6294431E-07  (-0.1473828E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0637380 magnetization 

  free energy =  -0.460849145677E+03  energy without entropy=  -0.460602373982E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3336: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.27674  -627.06546  -623.52672    -1.68276     2.53645    -0.21253
  Hartree     3.30842     5.88383     6.85349    -0.06470     1.06248    -1.49482
  E(xc)    -439.57659  -439.73750  -439.62560     0.00872    -0.05244     0.02186
  Local      26.19901    19.14312    18.50650    -0.22375    -3.18986     3.66588
  n-local   377.55653   377.55653   377.55653     0.00000     0.00000     0.00000
  augment    17.16935    17.16935    17.16935     0.00000     0.00000     0.00000
  Kinetic   618.88567   624.88663   621.57197    -0.53809     1.28090    -0.24732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.35417     9.92500    10.59402    -2.50057     1.63751     1.73307
  in kB       2.30921     3.11645     3.32652    -0.78518     0.51418     0.54418
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.89 kB
  Total+kin.     4.273       5.082       5.307      -0.620       0.619       0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84914568 eV

  energy  without entropy=     -460.60237398  energy(sigma->0) =     -460.72575983
 
 d Force =-0.1115981E-01[-0.282E-01, 0.592E-02]  d Energy =-0.1113536E-01-0.244E-04
 d Force =-0.7674497E-01[-0.111E+00,-0.425E-01]  d Ewald  =-0.7674478E-01-0.193E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2311


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.849146  see above
  kinetic energy EKIN   =         9.327275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.79 K)
  nose potential ES     =        -9.876528
  nose kinetic   EPS    =         0.049723
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348676 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.6026
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        803.12        795.78

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.0086: real time    6.5222


--------------------------------------- Iteration   2903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5024: real time    1.5027
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6793: real time    1.7207

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.7005983E-02  (-0.8644737E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637563 magnetization 

  free energy =  -0.460842139631E+03  energy without entropy=  -0.460596564240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0024: real time    0.0157
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2890

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5594215E-05  (-0.5556622E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6159

  free energy =  -0.460842145225E+03  energy without entropy=  -0.460596572678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1093
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9177: real time    0.9179
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0429: real time    1.0567

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1736998E-07  (-0.1040451E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637740 magnetization 

  free energy =  -0.460842145242E+03  energy without entropy=  -0.460596570919E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.21530  -627.04719  -623.54448    -1.74324     2.52196    -0.18102
  Hartree     3.33506     5.86617     6.89439    -0.08970     1.05504    -1.47113
  E(xc)    -439.57652  -439.74428  -439.62531     0.00827    -0.05353     0.02278
  Local      26.11761    19.16848    18.45139    -0.14619    -3.18584     3.60815
  n-local   377.55689   377.55689   377.55689     0.00000     0.00000     0.00000
  augment    17.16965    17.16965    17.16965     0.00000     0.00000     0.00000
  Kinetic   618.87043   624.89712   621.58415    -0.49244     1.31811    -0.28524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34633     9.95535    10.57518    -2.46329     1.65574     1.69355
  in kB       2.30674     3.12598     3.32060    -0.77347     0.51990     0.53177
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.85 kB
  Total+kin.     4.238       5.062       5.265      -0.622       0.625       0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84214524 eV

  energy  without entropy=     -460.59657092  energy(sigma->0) =     -460.71935808
 
 d Force =-0.7011020E-02[-0.238E-01, 0.981E-02]  d Energy =-0.7000434E-02-0.106E-04
 d Force =-0.6195592E-01[-0.957E-01,-0.282E-01]  d Ewald  =-0.6195502E-01-0.906E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2275


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.842145  see above
  kinetic energy EKIN   =         9.177518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.14 K)
  nose potential ES     =        -9.726626
  nose kinetic   EPS    =         0.043493
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347761 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.6051
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        802.11        796.45

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9680: real time    6.4181


--------------------------------------- Iteration   2904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1273
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.5313: real time    1.5333
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7100: real time    1.7573

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2498376E-02  (-0.8775292E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0637734 magnetization 

  free energy =  -0.460839646849E+03  energy without entropy=  -0.460595186020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0721: real time    1.0731
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2690: real time    1.2852

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5424609E-05  (-0.5405185E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0637847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915

  free energy =  -0.460839652274E+03  energy without entropy=  -0.460595189414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1048: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8557: real time    0.8561
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9888: real time    1.0047

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.9431460E-08  (-0.9260397E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0637847 magnetization 

  free energy =  -0.460839652283E+03  energy without entropy=  -0.460595191826E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.16570  -627.03714  -623.55759    -1.80130     2.49341    -0.14712
  Hartree     3.35923     5.84167     6.93422    -0.11567     1.04271    -1.44204
  E(xc)    -439.57541  -439.74944  -439.62431     0.00782    -0.05462     0.02337
  Local      26.04560    19.21458    18.39399    -0.06220    -3.16754     3.53384
  n-local   377.55515   377.55515   377.55515     0.00000     0.00000     0.00000
  augment    17.16974    17.16974    17.16974     0.00000     0.00000     0.00000
  Kinetic   618.86346   624.89432   621.58937    -0.44357     1.35526    -0.31863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34059     9.97739    10.54908    -2.41493     1.66922     1.64941
  in kB       2.30494     3.13290     3.31241    -0.75829     0.52414     0.51791
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.82 kB
  Total+kin.     4.206       5.043       5.224      -0.621       0.629       0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83965228 eV

  energy  without entropy=     -460.59519183  energy(sigma->0) =     -460.71742205
 
 d Force =-0.2492227E-02[-0.191E-01, 0.141E-01]  d Energy =-0.2492959E-02 0.732E-06
 d Force =-0.4654560E-01[-0.799E-01,-0.132E-01]  d Ewald  =-0.4654437E-01-0.123E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.839652  see above
  kinetic energy EKIN   =         9.045489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.04 K)
  nose potential ES     =        -9.588527
  nose kinetic   EPS    =         0.035751
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346939 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.6368
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        802.58        796.56

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.9596: real time    6.4374


--------------------------------------- Iteration   2905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1241
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.4718: real time    1.4724
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0593: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6477: real time    1.6934

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.2175189E-02  (-0.8805925E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0637631 magnetization 

  free energy =  -0.460841827463E+03  energy without entropy=  -0.460598389482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2666: real time    1.2839

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5410346E-05  (-0.5391037E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0637745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759

  free energy =  -0.460841832873E+03  energy without entropy=  -0.460598397353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8739: real time    0.8743
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0013: real time    1.0185

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3048763E-07  (-0.9782663E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0637745 magnetization 

  free energy =  -0.460841832904E+03  energy without entropy=  -0.460598395639E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.12846  -627.03574  -623.56546    -1.85645     2.45178    -0.11080
  Hartree     3.37968     5.81139     6.97297    -0.14246     1.02562    -1.40796
  E(xc)    -439.57310  -439.75169  -439.62254     0.00735    -0.05566     0.02361
  Local      25.98472    19.28033    18.33431     0.02776    -3.13521     3.44415
  n-local   377.54736   377.54736   377.54736     0.00000     0.00000     0.00000
  augment    17.16969    17.16969    17.16969     0.00000     0.00000     0.00000
  Kinetic   618.86499   624.87848   621.58702    -0.39221     1.39178    -0.34721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33338     9.98833    10.51185    -2.35600     1.67831     1.60179
  in kB       2.30268     3.13633     3.30072    -0.73978     0.52699     0.50296
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.79 kB
  Total+kin.     4.178       5.023       5.184      -0.618       0.632       0.471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84183290 eV

  energy  without entropy=     -460.59839564  energy(sigma->0) =     -460.72011427
 
 d Force = 0.2191746E-02[-0.143E-01, 0.187E-01]  d Energy = 0.2180620E-02 0.111E-04
 d Force =-0.3077376E-01[-0.638E-01, 0.222E-02]  d Ewald  =-0.3077158E-01-0.217E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2292


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.841833  see above
  kinetic energy EKIN   =         8.933782
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.57 K)
  nose potential ES     =        -9.465489
  nose kinetic   EPS    =         0.027311
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346230 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.6374
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        803.52        797.38

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.9161: real time    6.3952


--------------------------------------- Iteration   2906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1245
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5911: real time    1.5914
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7678: real time    1.8113

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.6967121E-02  (-0.9817651E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0637324 magnetization 

  free energy =  -0.460848799995E+03  energy without entropy=  -0.460606296384E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1084: real time    0.1335
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0824: real time    1.0826
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2834: real time    1.3109

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9321681E-05  (-0.9322688E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0637402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  0.6963

  free energy =  -0.460848809317E+03  energy without entropy=  -0.460606302546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9956: real time    0.9958
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1217: real time    1.1430

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.9793621E-07  (-0.1485213E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0637402 magnetization 

  free energy =  -0.460848809414E+03  energy without entropy=  -0.460606305231E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.10394  -627.04321  -623.56762    -1.90816     2.39805    -0.07198
  Hartree     3.39775     5.77391     7.01074    -0.17003     1.00401    -1.36913
  E(xc)    -439.56963  -439.75008  -439.62002     0.00689    -0.05657     0.02352
  Local      25.93376    19.36717    18.27221     0.12321    -3.08956     3.34014
  n-local   377.54630   377.54630   377.54630     0.00000     0.00000     0.00000
  augment    17.16945    17.16945    17.16945     0.00000     0.00000     0.00000
  Kinetic   618.87499   624.84974   621.57673    -0.33887     1.42770    -0.37083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33718    10.00178    10.47629    -2.28696     1.68363     1.55173
  in kB       2.30387     3.14055     3.28955    -0.71810     0.52866     0.48724
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.77 kB
  Total+kin.     4.157       5.009       5.150      -0.613       0.634       0.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84880941 eV

  energy  without entropy=     -460.60630523  energy(sigma->0) =     -460.72755732
 
 d Force = 0.6958906E-02[-0.940E-02, 0.233E-01]  d Energy = 0.6976511E-02-0.176E-04
 d Force =-0.1489201E-01[-0.477E-01, 0.179E-01]  d Ewald  =-0.1488936E-01-0.265E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2301


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.848809  see above
  kinetic energy EKIN   =         8.844391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.79 K)
  nose potential ES     =        -9.360271
  nose kinetic   EPS    =         0.019003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345686 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3802: real time    0.7099
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        802.93        798.36

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.1714: real time    6.7451


--------------------------------------- Iteration   2907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1288
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5050: real time    1.5054
       DOS:  cpu time    0.0025: real time    0.0042
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6806: real time    1.7303

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1173149E-01  (-0.9040236E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636788 magnetization 

  free energy =  -0.460860540810E+03  energy without entropy=  -0.460618874061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1141
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0619: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6263143E-05  (-0.6247968E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6322
  0.6322

  free energy =  -0.460860547073E+03  energy without entropy=  -0.460618882541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0280
     EDDAV:  cpu time    0.8564: real time    0.8581
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9693: real time    1.0009

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3745117E-07  (-0.1086694E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0636822 magnetization 

  free energy =  -0.460860547110E+03  energy without entropy=  -0.460618881135E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.09230  -627.05964  -623.56367    -1.95594     2.33326    -0.03060
  Hartree     3.41201     5.73074     7.04727    -0.19804     0.97809    -1.32589
  E(xc)    -439.56518  -439.74414  -439.61685     0.00647    -0.05727     0.02315
  Local      25.89431    19.47335    18.20798     0.22339    -3.03104     3.22308
  n-local   377.53131   377.53131   377.53131     0.00000     0.00000     0.00000
  augment    17.16901    17.16901    17.16901     0.00000     0.00000     0.00000
  Kinetic   618.89356   624.80826   621.55822    -0.28431     1.46242    -0.38935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33124     9.99739    10.42178    -2.20843     1.68546     1.50039
  in kB       2.30200     3.13918     3.27243    -0.69345     0.52924     0.47112
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.75 kB
  Total+kin.     4.138       4.993       5.115      -0.605       0.634       0.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86054711 eV

  energy  without entropy=     -460.61888113  energy(sigma->0) =     -460.73971412
 
 d Force = 0.1173226E-01[-0.459E-02, 0.281E-01]  d Energy = 0.1173770E-01-0.544E-05
 d Force = 0.8394511E-03[-0.318E-01, 0.335E-01]  d Ewald  = 0.8423839E-03-0.293E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2237


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.860547  see above
  kinetic energy EKIN   =         8.778751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.75 K)
  nose potential ES     =        -9.275078
  nose kinetic   EPS    =         0.011595
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345279 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3809: real time    0.5900
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        802.11        798.52

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.8806: real time    6.3156


--------------------------------------- Iteration   2908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1228
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5620: real time    1.5623
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7374: real time    1.7802

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1638323E-01  (-0.9020128E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635966 magnetization 

  free energy =  -0.460876930306E+03  energy without entropy=  -0.460636009737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0819: real time    1.0822
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2705: real time    1.2898

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7115922E-05  (-0.7108263E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685

  free energy =  -0.460876937422E+03  energy without entropy=  -0.460636015890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1067
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8724: real time    0.8727
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9958: real time    1.0087

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5416723E-07  (-0.1215105E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635938 magnetization 

  free energy =  -0.460876937476E+03  energy without entropy=  -0.460636018009E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.09350  -627.08498  -623.55332    -1.99930     2.25843     0.01340
  Hartree     3.42403     5.68050     7.08309    -0.22647     0.94803    -1.27867
  E(xc)    -439.56002  -439.73401  -439.61317     0.00609    -0.05775     0.02257
  Local      25.86465    19.60007    18.14098     0.32773    -2.96030     3.09439
  n-local   377.51463   377.51463   377.51463     0.00000     0.00000     0.00000
  augment    17.16831    17.16831    17.16831     0.00000     0.00000     0.00000
  Kinetic   618.92064   624.75420   621.53168    -0.22915     1.49592    -0.40277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32725     9.98723    10.36071    -2.12111     1.68434     1.44892
  in kB       2.30075     3.13598     3.25326    -0.66603     0.52888     0.45496
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.73 kB
  Total+kin.     4.124       4.981       5.084      -0.595       0.633       0.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87693748 eV

  energy  without entropy=     -460.63601801  energy(sigma->0) =     -460.75647774
 
 d Force = 0.1637364E-01[ 0.815E-04, 0.327E-01]  d Energy = 0.1639037E-01-0.167E-04
 d Force = 0.1617575E-01[-0.165E-01, 0.488E-01]  d Ewald  = 0.1617918E-01-0.343E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.876937  see above
  kinetic energy EKIN   =         8.737713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.48 K)
  nose potential ES     =        -9.211531
  nose kinetic   EPS    =         0.005716
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345040 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3781: real time    0.5692
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        802.11        798.52

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0008: real time    6.3804


--------------------------------------- Iteration   2909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1217
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4777: real time    1.4781
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6545: real time    1.6961

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2073647E-01  (-0.8963764E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634795 magnetization 

  free energy =  -0.460897673888E+03  energy without entropy=  -0.460657405770E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1291
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0726: real time    1.0732
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2962

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3542072E-05  (-0.3509503E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7278
  0.7278

  free energy =  -0.460897677430E+03  energy without entropy=  -0.460657413472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1261
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    0.8629: real time    0.8633
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9923: real time    1.0199

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.6953087E-08  (-0.7267521E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634771 magnetization 

  free energy =  -0.460897677423E+03  energy without entropy=  -0.460657410705E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.10733  -627.11901  -623.53631    -2.03777     2.17462     0.06009
  Hartree     3.43301     5.62462     7.11772    -0.25506     0.91423    -1.22775
  E(xc)    -439.55434  -439.72034  -439.60903     0.00577    -0.05802     0.02183
  Local      25.84522    19.74555    18.07162     0.43550    -2.87810     2.95543
  n-local   377.49346   377.49346   377.49346     0.00000     0.00000     0.00000
  augment    17.16737    17.16737    17.16737     0.00000     0.00000     0.00000
  Kinetic   618.95658   624.68787   621.49727    -0.17427     1.52746    -0.41118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32248     9.96802    10.29060    -2.02583     1.68020     1.39843
  in kB       2.29926     3.12995     3.23124    -0.63611     0.52758     0.43911
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.71 kB
  Total+kin.     4.115       4.970       5.057      -0.583       0.632       0.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89767742 eV

  energy  without entropy=     -460.65741070  energy(sigma->0) =     -460.77754406
 
 d Force = 0.2073294E-01[ 0.434E-02, 0.371E-01]  d Energy = 0.2073995E-01-0.701E-05
 d Force = 0.3086101E-01[-0.187E-02, 0.636E-01]  d Ewald  = 0.3086495E-01-0.394E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.897677  see above
  kinetic energy EKIN   =         8.721562
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.97 K)
  nose potential ES     =        -9.170643
  nose kinetic   EPS    =         0.001807
  ---------------------------------------------------
  total energy   ETOTAL =      -461.344951 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3758: real time    0.6289
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        801.88        798.79

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9014: real time    6.3700


--------------------------------------- Iteration   2910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1296
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5183: real time    1.5189
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6939: real time    1.7440

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2468132E-01  (-0.9362507E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0633418 magnetization 

  free energy =  -0.460922358755E+03  energy without entropy=  -0.460682657311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0782: real time    1.0786
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3716968E-05  (-0.3684225E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0633360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.460922362472E+03  energy without entropy=  -0.460682660553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1288
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8045: real time    0.8047
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9359: real time    0.9616

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3326022E-08  (-0.7129514E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0633360 magnetization 

  free energy =  -0.460922362468E+03  energy without entropy=  -0.460682662063E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0703: real time    0.0703
    FORLOC:  cpu time    0.2138: real time    0.2139
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.13341  -627.16138  -623.51254    -2.07093     2.08286     0.10952
  Hartree     3.44008     5.56207     7.15177    -0.28371     0.87692    -1.17363
  E(xc)    -439.54810  -439.70426  -439.60446     0.00554    -0.05814     0.02096
  Local      25.83447    19.91046    17.99916     0.54598    -2.78523     2.80786
  n-local   377.46760   377.46760   377.46760     0.00000     0.00000     0.00000
  augment    17.16624    17.16624    17.16624     0.00000     0.00000     0.00000
  Kinetic   619.00116   624.60942   621.45584    -0.12032     1.55693    -0.41468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31653     9.93865    10.21211    -1.92344     1.67335     1.35003
  in kB       2.29739     3.12073     3.20660    -0.60396     0.52543     0.42391
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.70 kB
  Total+kin.     4.110       4.962       5.032      -0.569       0.629       0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92236247 eV

  energy  without entropy=     -460.68266206  energy(sigma->0) =     -460.80251227
 
 d Force = 0.2468112E-01[ 0.821E-02, 0.412E-01]  d Energy = 0.2468504E-01-0.393E-05
 d Force = 0.4465899E-01[ 0.117E-01, 0.776E-01]  d Ewald  = 0.4466317E-01-0.418E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2341


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.922362  see above
  kinetic energy EKIN   =         8.730069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.24 K)
  nose potential ES     =        -9.152813
  nose kinetic   EPS    =         0.000086
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345020 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.6385
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        802.19        799.65

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    5.9026: real time    6.3890


--------------------------------------- Iteration   2911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.2339: real time    1.2345
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4098: real time    1.4522

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.2816975E-01  (-0.9346830E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631788 magnetization 

  free energy =  -0.460950532223E+03  energy without entropy=  -0.460711310096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.1061: real time    1.1065
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2983: real time    1.3174

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2771122E-05  (-0.2739742E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  0.6285

  free energy =  -0.460950534994E+03  energy without entropy=  -0.460711318043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8287: real time    0.8289
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9694

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.6029040E-08  (-0.5997523E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631707 magnetization 

  free energy =  -0.460950534988E+03  energy without entropy=  -0.460711315215E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2962: real time    0.2965
    FORHAR:  cpu time    0.2281: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.17115  -627.21159  -623.48196    -2.09836     1.98418     0.16173
  Hartree     3.44452     5.49439     7.18493    -0.31210     0.83637    -1.11677
  E(xc)    -439.54109  -439.68713  -439.59936     0.00543    -0.05814     0.01996
  Local      25.83235    20.09276    17.92388     0.65828    -2.68238     2.65334
  n-local   377.44248   377.44248   377.44248     0.00000     0.00000     0.00000
  augment    17.16491    17.16491    17.16491     0.00000     0.00000     0.00000
  Kinetic   619.05499   624.51899   621.40784    -0.06825     1.58366    -0.41342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31553     9.90331    10.13122    -1.81500     1.66369     1.30485
  in kB       2.29707     3.10964     3.18120    -0.56991     0.52240     0.40972
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.69 kB
  Total+kin.     4.111       4.956       5.013      -0.554       0.626       0.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95053499 eV

  energy  without entropy=     -460.71131521  energy(sigma->0) =     -460.83092510
 
 d Force = 0.2814999E-01[ 0.115E-01, 0.448E-01]  d Energy = 0.2817252E-01-0.225E-04
 d Force = 0.5735750E-01[ 0.241E-01, 0.906E-01]  d Ewald  = 0.5736182E-01-0.432E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2267


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.950535  see above
  kinetic energy EKIN   =         8.762564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.25 K)
  nose potential ES     =        -9.157831
  nose kinetic   EPS    =         0.000539
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345262 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3780: real time    0.5911
    FEWALD:  cpu time    0.0238: real time    0.0248

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        801.95        799.53

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.6567: real time    6.0698


--------------------------------------- Iteration   2912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1183
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5777: real time    1.5781
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7529: real time    1.7912

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3108246E-01  (-0.9669349E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0629974 magnetization 

  free energy =  -0.460981617453E+03  energy without entropy=  -0.460742797630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1067: real time    0.1321
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0594: real time    1.0598
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0581: real time    0.0585
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2571: real time    1.2843

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5039466E-05  (-0.5029207E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0629854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  0.6902

  free energy =  -0.460981622492E+03  energy without entropy=  -0.460742803034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1057: real time    0.1249
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8743: real time    0.8748
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0084: real time    1.0300

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3184596E-07  (-0.8792494E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0629854 magnetization 

  free energy =  -0.460981622524E+03  energy without entropy=  -0.460742804548E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2281: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.21980  -627.26897  -623.44468    -2.11970     1.87959     0.21675
  Hartree     3.44750     5.42073     7.21792    -0.34009     0.79289    -1.05755
  E(xc)    -439.53293  -439.67026  -439.59362     0.00547    -0.05808     0.01882
  Local      25.83695    20.29273    17.84490     0.77160    -2.57052     2.49343
  n-local   377.40817   377.40817   377.40817     0.00000     0.00000     0.00000
  augment    17.16342    17.16342    17.16342     0.00000     0.00000     0.00000
  Kinetic   619.11800   624.41679   621.35442    -0.01878     1.60758    -0.40760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.30982     9.85112    10.03904    -1.70149     1.65146     1.26385
  in kB       2.29528     3.09325     3.15225    -0.53427     0.51856     0.39685
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.69 kB
  Total+kin.     4.116       4.949       4.995      -0.538       0.622       0.458


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98162252 eV

  energy  without entropy=     -460.74280455  energy(sigma->0) =     -460.86221354
 
 d Force = 0.3107031E-01[ 0.143E-01, 0.479E-01]  d Energy = 0.3108754E-01-0.172E-04
 d Force = 0.6876100E-01[ 0.351E-01, 0.102E+00]  d Ewald  = 0.6876518E-01-0.418E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.981623  see above
  kinetic energy EKIN   =         8.817936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.97 K)
  nose potential ES     =        -9.184894
  nose kinetic   EPS    =         0.002933
  ---------------------------------------------------
  total energy   ETOTAL =      -461.345648 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5949
    FEWALD:  cpu time    0.0237: real time    0.0250

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        802.27        799.57

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0275: real time    6.5518


--------------------------------------- Iteration   2913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5537: real time    1.5540
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7300: real time    1.7677

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3333451E-01  (-0.9680599E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628003 magnetization 

  free energy =  -0.461014957006E+03  energy without entropy=  -0.460776461348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1239
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0719: real time    1.0723
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2679: real time    1.2900

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4044259E-05  (-0.4007980E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0627876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6157
  0.6157

  free energy =  -0.461014961050E+03  energy without entropy=  -0.460776470360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1187
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8392: real time    0.8395
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9639: real time    0.9878

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.6535174E-08  (-0.7463167E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0627876 magnetization 

  free energy =  -0.461014961057E+03  energy without entropy=  -0.460776467773E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.27845  -627.33277  -623.40092    -2.13463     1.77011     0.27459
  Hartree     3.44862     5.34262     7.24987    -0.36728     0.74676    -0.99646
  E(xc)    -439.52342  -439.65456  -439.58705     0.00569    -0.05799     0.01752
  Local      25.84766    20.50811    17.76316     0.88487    -2.45041     2.32984
  n-local   377.37700   377.37700   377.37700     0.00000     0.00000     0.00000
  augment    17.16185    17.16185    17.16185     0.00000     0.00000     0.00000
  Kinetic   619.19103   624.30314   621.29607     0.02717     1.62808    -0.39750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31280     9.79389     9.94848    -1.58418     1.63654     1.22799
  in kB       2.29621     3.07528     3.12382    -0.49743     0.51387     0.38559
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.69 kB
  Total+kin.     4.127       4.946       4.984      -0.520       0.617       0.458


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01496106 eV

  energy  without entropy=     -460.77646777  energy(sigma->0) =     -460.89571442
 
 d Force = 0.3334936E-01[ 0.163E-01, 0.504E-01]  d Energy = 0.3333853E-01 0.108E-04
 d Force = 0.7868583E-01[ 0.446E-01, 0.113E+00]  d Ewald  = 0.7869013E-01-0.430E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.014961  see above
  kinetic energy EKIN   =         8.894611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.35 K)
  nose potential ES     =        -9.232636
  nose kinetic   EPS    =         0.006844
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346141 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.6046
    FEWALD:  cpu time    0.0233: real time    0.0241

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        802.11        799.26

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9397: real time    6.3596


--------------------------------------- Iteration   2914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1276
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9599: real time    0.9603
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.1351: real time    1.1828

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.3487842E-01  (-0.9797804E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0626014 magnetization 

  free energy =  -0.461049839475E+03  energy without entropy=  -0.460811601172E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1282: real time    1.1286
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3199: real time    1.3415

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2039154E-05  (-0.2005396E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0625847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.461049841514E+03  energy without entropy=  -0.460811602618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8281: real time    0.8285
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9416: real time    0.9736

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1992976E-07  (-0.5072861E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0625847 magnetization 

  free energy =  -0.461049841494E+03  energy without entropy=  -0.460811604504E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.34602  -627.40205  -623.35105    -2.14288     1.65672     0.33527
  Hartree     3.44890     5.25946     7.28174    -0.39350     0.69830    -0.93391
  E(xc)    -439.51263  -439.64043  -439.57959     0.00605    -0.05788     0.01611
  Local      25.86265    20.73858    17.67750     0.99709    -2.32313     2.16421
  n-local   377.34078   377.34078   377.34078     0.00000     0.00000     0.00000
  augment    17.16023    17.16023    17.16023     0.00000     0.00000     0.00000
  Kinetic   619.27383   624.17845   621.23430     0.06887     1.64515    -0.38344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31624     9.72353     9.85242    -1.46436     1.61915     1.19823
  in kB       2.29730     3.05318     3.09365    -0.45981     0.50841     0.37625
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.69 kB
  Total+kin.     4.143       4.942       4.975      -0.502       0.611       0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04984149 eV

  energy  without entropy=     -460.81160450  energy(sigma->0) =     -460.93072300
 
 d Force = 0.3486518E-01[ 0.176E-01, 0.522E-01]  d Energy = 0.3488044E-01-0.153E-04
 d Force = 0.8698350E-01[ 0.523E-01, 0.122E+00]  d Ewald  = 0.8698745E-01-0.396E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.049841  see above
  kinetic energy EKIN   =         8.990511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.33 K)
  nose potential ES     =        -9.299164
  nose kinetic   EPS    =         0.011712
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346782 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3783: real time    0.6086
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        802.34        799.18

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.3730: real time    5.8202


--------------------------------------- Iteration   2915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1219
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5673: real time    1.5676
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7438: real time    1.7860

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3568850E-01  (-0.1006229E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0624030 magnetization 

  free energy =  -0.461085530014E+03  energy without entropy=  -0.460847484367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2663: real time    1.2886

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6001500E-05  (-0.5980885E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0623824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  0.6664

  free energy =  -0.461085536016E+03  energy without entropy=  -0.460847494131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1263
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8729: real time    0.8734
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0012: real time    1.0285

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5734591E-07  (-0.1054243E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0623824 magnetization 

  free energy =  -0.461085536073E+03  energy without entropy=  -0.460847492005E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3328: real time    0.3331
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.42127  -627.47580  -623.29559    -2.14424     1.54044     0.39875
  Hartree     3.44829     5.17264     7.31284    -0.41840     0.64790    -0.87051
  E(xc)    -439.50107  -439.62765  -439.57120     0.00656    -0.05773     0.01464
  Local      25.88087    20.98157    17.58879     1.10710    -2.18969     1.99843
  n-local   377.30066   377.30066   377.30066     0.00000     0.00000     0.00000
  augment    17.15860    17.15860    17.15860     0.00000     0.00000     0.00000
  Kinetic   619.36713   624.04326   621.16990     0.10544     1.65828    -0.36574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32173     9.64179     9.75252    -1.34354     1.59919     1.17558
  in kB       2.29902     3.02752     3.06229    -0.42187     0.50215     0.36913
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.69 kB
  Total+kin.     4.163       4.938       4.970      -0.484       0.604       0.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08553607 eV

  energy  without entropy=     -460.84749201  energy(sigma->0) =     -460.96651404
 
 d Force = 0.3568554E-01[ 0.182E-01, 0.532E-01]  d Energy = 0.3569458E-01-0.904E-05
 d Force = 0.9352863E-01[ 0.583E-01, 0.129E+00]  d Ewald  = 0.9353228E-01-0.365E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2244


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.085536  see above
  kinetic energy EKIN   =         9.103228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.83 K)
  nose potential ES     =        -9.382110
  nose kinetic   EPS    =         0.016898
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347519 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5985
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6406.48 KBytes
  max/ min on nodes  :        802.70        798.98

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0026: real time    6.4544


--------------------------------------- Iteration   2916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1247
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5834: real time    1.5840
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7588: real time    1.8045

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3581272E-01  (-0.1027972E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0622013 magnetization 

  free energy =  -0.461121348739E+03  energy without entropy=  -0.460883443618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0702: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5307854E-05  (-0.5275137E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0621764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578

  free energy =  -0.461121354047E+03  energy without entropy=  -0.460883449238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1079
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8399: real time    0.8403
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9519: real time    0.9771

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2301613E-07  (-0.9563229E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0621764 magnetization 

  free energy =  -0.461121354070E+03  energy without entropy=  -0.460883450836E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0646
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.50280  -627.55288  -623.23521    -2.13858     1.42224     0.46500
  Hartree     3.44744     5.08207     7.34426    -0.44174     0.59581    -0.80670
  E(xc)    -439.48960  -439.61570  -439.56199     0.00717    -0.05749     0.01319
  Local      25.90085    21.23586    17.49588     1.21373    -2.05117     1.83408
  n-local   377.26996   377.26996   377.26996     0.00000     0.00000     0.00000
  augment    17.15693    17.15693    17.15693     0.00000     0.00000     0.00000
  Kinetic   619.47018   623.89816   621.10457     0.13638     1.66766    -0.34464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34147     9.56291     9.66291    -1.22303     1.57706     1.16093
  in kB       2.30522     3.00275     3.03415    -0.38403     0.49519     0.36453
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.70 kB
  Total+kin.     4.191       4.938       4.971      -0.466       0.597       0.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12135407 eV

  energy  without entropy=     -460.88345084  energy(sigma->0) =     -461.00240245
 
 d Force = 0.3582547E-01[ 0.181E-01, 0.536E-01]  d Energy = 0.3581800E-01 0.747E-05
 d Force = 0.9823008E-01[ 0.623E-01, 0.134E+00]  d Ewald  = 0.9823364E-01-0.356E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.121354  see above
  kinetic energy EKIN   =         9.229967
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.77 K)
  nose potential ES     =        -9.478692
  nose kinetic   EPS    =         0.021753
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348326 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5688
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6406.02 KBytes
  max/ min on nodes  :        802.73        798.75

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9638: real time    6.3590


--------------------------------------- Iteration   2917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1258
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3537: real time    1.3539
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5293: real time    1.5765

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.3519959E-01  (-0.1038682E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0619921 magnetization 

  free energy =  -0.461156553641E+03  energy without entropy=  -0.460918741433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3417: real time    0.3594
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0840: real time    1.0844
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5189: real time    1.5376

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2906217E-05  (-0.2895572E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0619668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6974
  0.6974

  free energy =  -0.461156556547E+03  energy without entropy=  -0.460918750809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1239
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8300: real time    0.8304
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9492: real time    0.9818

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1608578E-07  (-0.5707734E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0619668 magnetization 

  free energy =  -0.461156556563E+03  energy without entropy=  -0.460918747638E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.58911  -627.63204  -623.17075    -2.12584     1.30309     0.53394
  Hartree     3.44650     4.98916     7.37495    -0.46313     0.54238    -0.74303
  E(xc)    -439.47926  -439.60398  -439.55208     0.00789    -0.05706     0.01179
  Local      25.92131    21.49854    17.40012     1.31572    -1.90854     1.67295
  n-local   377.23121   377.23121   377.23121     0.00000     0.00000     0.00000
  augment    17.15525    17.15525    17.15525     0.00000     0.00000     0.00000
  Kinetic   619.58346   623.74393   621.03894     0.16093     1.67291    -0.32056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.35786     9.47057     9.56614    -1.10442     1.55278     1.15509
  in kB       2.31036     2.97375     3.00376    -0.34679     0.48757     0.36270
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.71 kB
  Total+kin.     4.220       4.936       4.974      -0.448       0.588       0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15655656 eV

  energy  without entropy=     -460.91874764  energy(sigma->0) =     -461.03765210
 
 d Force = 0.3520575E-01[ 0.172E-01, 0.532E-01]  d Energy = 0.3520249E-01 0.326E-05
 d Force = 0.1010029E+00[ 0.644E-01, 0.138E+00]  d Ewald  = 0.1010057E+00-0.274E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.156557  see above
  kinetic energy EKIN   =         9.367456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.04 K)
  nose potential ES     =        -9.585783
  nose kinetic   EPS    =         0.025685
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349199 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5645
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        802.58        798.32

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9780: real time    6.3745


--------------------------------------- Iteration   2918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.4923: real time    1.4927
       DOS:  cpu time    0.0025: real time    0.0041
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6674: real time    1.7140

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.3380285E-01  (-0.1106474E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0617844 magnetization 

  free energy =  -0.461190359396E+03  energy without entropy=  -0.460952605140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1247
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.0719: real time    1.0754
       DOS:  cpu time    0.0026: real time    0.0043
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    1.2523: real time    1.3053

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4729629E-05  (-0.4689405E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0617606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  0.5556

  free energy =  -0.461190364125E+03  energy without entropy=  -0.460952612205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1609
    SETDIJ:  cpu time    0.0262: real time    0.0302
     EDDAV:  cpu time    0.8344: real time    0.8429
       DOS:  cpu time    0.0023: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    0.9431: real time    1.0484

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1450599E-07  (-0.1006593E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0617606 magnetization 

  free energy =  -0.461190364140E+03  energy without entropy=  -0.460952612668E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3375
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2960
    FORHAR:  cpu time    0.2269: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.67855  -627.71196  -623.10322    -2.10605     1.18395     0.60546
  Hartree     3.44626     4.89364     7.40626    -0.48234     0.48795    -0.67993
  E(xc)    -439.47095  -439.59214  -439.54174     0.00870    -0.05645     0.01041
  Local      25.94056    21.76835    17.30019     1.41180    -1.76304     1.51656
  n-local   377.19032   377.19032   377.19032     0.00000     0.00000     0.00000
  augment    17.15360    17.15360    17.15360     0.00000     0.00000     0.00000
  Kinetic   619.70567   623.58169   620.97528     0.17864     1.67445    -0.29395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37543     9.37201     9.46920    -0.98924     1.52686     1.15855
  in kB       2.31588     2.94281     2.97332    -0.31062     0.47943     0.36378
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.72 kB
  Total+kin.     4.251       4.933       4.978      -0.431       0.579       0.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19036414 eV

  energy  without entropy=     -460.95261267  energy(sigma->0) =     -461.07148840
 
 d Force = 0.3379926E-01[ 0.154E-01, 0.522E-01]  d Energy = 0.3380758E-01-0.832E-05
 d Force = 0.1018280E+00[ 0.645E-01, 0.139E+00]  d Ewald  = 0.1018299E+00-0.188E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.190364  see above
  kinetic energy EKIN   =         9.512007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.53 K)
  nose potential ES     =        -9.699988
  nose kinetic   EPS    =         0.028225
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350120 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5735
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        802.97        798.20

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.8431: real time    6.4353


--------------------------------------- Iteration   2919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1252
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5857: real time    1.5861
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8072

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3165804E-01  (-0.1185960E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0615873 magnetization 

  free energy =  -0.461222022169E+03  energy without entropy=  -0.460984294635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0714: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7364559E-05  (-0.7363413E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0615647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  0.7258

  free energy =  -0.461222029533E+03  energy without entropy=  -0.460984306834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1166
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9358: real time    0.9361
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.0539: real time    1.0827

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.8067173E-07  (-0.1189256E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0615647 magnetization 

  free energy =  -0.461222029614E+03  energy without entropy=  -0.460984304533E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.76938  -627.79126  -623.03379    -2.07934     1.06575     0.67940
  Hartree     3.44693     4.79704     7.43660    -0.49886     0.43291    -0.61800
  E(xc)    -439.46521  -439.58016  -439.53123     0.00960    -0.05566     0.00902
  Local      25.95725    22.04214    17.19818     1.50047    -1.61571     1.36670
  n-local   377.15517   377.15517   377.15517     0.00000     0.00000     0.00000
  augment    17.15204    17.15204    17.15204     0.00000     0.00000     0.00000
  Kinetic   619.83693   623.41255   620.91437     0.18898     1.67201    -0.26528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40223     9.27603     9.37983    -0.87915     1.49930     1.17185
  in kB       2.32430     2.91267     2.94526    -0.27605     0.47078     0.36796
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.73 kB
  Total+kin.     4.286       4.933       4.986      -0.415       0.570       0.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22202961 eV

  energy  without entropy=     -460.98430453  energy(sigma->0) =     -461.10316707
 
 d Force = 0.3167663E-01[ 0.131E-01, 0.502E-01]  d Energy = 0.3166547E-01 0.112E-04
 d Force = 0.1007114E+00[ 0.627E-01, 0.139E+00]  d Ewald  = 0.1007128E+00-0.143E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2145


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.222030  see above
  kinetic energy EKIN   =         9.659660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.12 K)
  nose potential ES     =        -9.817741
  nose kinetic   EPS    =         0.029076
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351034 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5799
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        803.28        798.67

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0592: real time    6.4945


--------------------------------------- Iteration   2920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5911: real time    1.5914
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7674: real time    1.8083

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2886067E-01  (-0.1251618E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0614065 magnetization 

  free energy =  -0.461250890202E+03  energy without entropy=  -0.461013168436E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1259
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2566: real time    1.2799

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5130221E-05  (-0.5057504E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0613819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5308
  0.5308

  free energy =  -0.461250895332E+03  energy without entropy=  -0.461013172809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1169
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9531: real time    0.9541
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0843: real time    1.1008

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.2194884E-07  (-0.1069940E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0613819 magnetization 

  free energy =  -0.461250895310E+03  energy without entropy=  -0.461013174399E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2966
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.85984  -627.86852  -622.96379    -2.04592     0.94940     0.75558
  Hartree     3.44891     4.69956     7.46746    -0.51245     0.37761    -0.55771
  E(xc)    -439.46212  -439.56829  -439.52102     0.01062    -0.05476     0.00758
  Local      25.97001    22.31812    17.09273     1.58041    -1.46775     1.22485
  n-local   377.12567   377.12567   377.12567     0.00000     0.00000     0.00000
  augment    17.15059    17.15059    17.15059     0.00000     0.00000     0.00000
  Kinetic   619.97573   623.23782   620.85832     0.19185     1.66611    -0.23498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43745     9.18345     9.29846    -0.77549     1.47060     1.19533
  in kB       2.33536     2.88360     2.91971    -0.24350     0.46177     0.37533
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.75 kB
  Total+kin.     4.324       4.933       4.997      -0.400       0.559       0.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25089531 eV

  energy  without entropy=     -461.01317440  energy(sigma->0) =     -461.13203485
 
 d Force = 0.2887469E-01[ 0.999E-02, 0.478E-01]  d Energy = 0.2886570E-01 0.899E-05
 d Force = 0.9772148E-01[ 0.590E-01, 0.136E+00]  d Ewald  = 0.9772212E-01-0.636E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.250895  see above
  kinetic energy EKIN   =         9.806209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.67 K)
  nose potential ES     =        -9.935398
  nose kinetic   EPS    =         0.028149
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351936 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6324
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        803.44        798.44

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0993: real time    6.5563


--------------------------------------- Iteration   2921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1287
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.4604: real time    1.4607
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6358: real time    1.6841

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.2540144E-01  (-0.1315788E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0612443 magnetization 

  free energy =  -0.461276296772E+03  energy without entropy=  -0.461038557222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1227
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2696: real time    1.2897

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4206775E-05  (-0.4196899E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0612205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035

  free energy =  -0.461276300978E+03  energy without entropy=  -0.461038565215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8407: real time    0.8409
       DOS:  cpu time    0.0023: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    0.9703: real time    1.0020

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4207595E-07  (-0.7670306E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0612205 magnetization 

  free energy =  -0.461276301020E+03  energy without entropy=  -0.461038562594E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0682
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.94813  -627.94232  -622.89468    -2.00611     0.83575     0.83374
  Hartree     3.45272     4.60222     7.49715    -0.52269     0.32241    -0.49958
  E(xc)    -439.46142  -439.55676  -439.51150     0.01180    -0.05380     0.00611
  Local      25.97722    22.59356    16.98627     1.65011    -1.32018     1.09248
  n-local   377.09560   377.09560   377.09560     0.00000     0.00000     0.00000
  augment    17.14930    17.14930    17.14930     0.00000     0.00000     0.00000
  Kinetic   620.12156   623.05884   620.80809     0.18703     1.65660    -0.20357
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47536     9.08895     9.21873    -0.67986     1.44078     1.22918
  in kB       2.34726     2.85392     2.89468    -0.21348     0.45240     0.38596
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.77 kB
  Total+kin.     4.362       4.932       5.008      -0.387       0.548       0.509


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27630102 eV

  energy  without entropy=     -461.03856259  energy(sigma->0) =     -461.15743181
 
 d Force = 0.2539669E-01[ 0.628E-02, 0.445E-01]  d Energy = 0.2540571E-01-0.902E-05
 d Force = 0.9296782E-01[ 0.536E-01, 0.132E+00]  d Ewald  = 0.9296821E-01-0.390E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2182


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.276301  see above
  kinetic energy EKIN   =         9.947266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.06 K)
  nose potential ES     =       -10.049344
  nose kinetic   EPS    =         0.025565
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352814 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6094
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        802.73        798.28

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.8575: real time    6.3299


--------------------------------------- Iteration   2922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1239
    SETDIJ:  cpu time    0.0271: real time    0.0273
     EDDAV:  cpu time    1.5845: real time    1.5847
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7610: real time    1.8047

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2136116E-01  (-0.1462363E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0611138 magnetization 

  free energy =  -0.461297662139E+03  energy without entropy=  -0.461059886592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1150
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7254158E-05  (-0.7201421E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5743
  0.5743

  free energy =  -0.461297669393E+03  energy without entropy=  -0.461059893775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1197
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.9175: real time    0.9179
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0331: real time    1.0671

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2800334E-07  (-0.1431167E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610936 magnetization 

  free energy =  -0.461297669421E+03  energy without entropy=  -0.461059895362E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0691: real time    0.0691
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.03245  -628.01123  -622.82805    -1.96031     0.72564     0.91358
  Hartree     3.45837     4.50589     7.52757    -0.52938     0.26761    -0.44406
  E(xc)    -439.46262  -439.54558  -439.50309     0.01315    -0.05284     0.00468
  Local      25.97798    22.86590    16.87727     1.70839    -1.17410     0.97083
  n-local   377.06596   377.06596   377.06596     0.00000     0.00000     0.00000
  augment    17.14829    17.14829    17.14829     0.00000     0.00000     0.00000
  Kinetic   620.27269   622.87725   620.76580     0.17470     1.64412    -0.17147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.51672     8.99499     9.14225    -0.59345     1.41043     1.27356
  in kB       2.36025     2.82442     2.87066    -0.18634     0.44287     0.39990
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.78 kB
  Total+kin.     4.400       4.930       5.018      -0.376       0.536       0.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29766942 eV

  energy  without entropy=     -461.05989536  energy(sigma->0) =     -461.17878239
 
 d Force = 0.2137919E-01[ 0.205E-02, 0.407E-01]  d Energy = 0.2136840E-01 0.108E-04
 d Force = 0.8661022E-01[ 0.467E-01, 0.127E+00]  d Ewald  = 0.8660991E-01 0.308E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.297669  see above
  kinetic energy EKIN   =        10.078513
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.13 K)
  nose potential ES     =       -10.156098
  nose kinetic   EPS    =         0.021650
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353605 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.5650
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        803.40        797.85

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0590: real time    6.9506


--------------------------------------- Iteration   2923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1270
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5733: real time    1.5738
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7505: real time    1.7969

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1698202E-01  (-0.1523840E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0610195 magnetization 

  free energy =  -0.461314651418E+03  energy without entropy=  -0.461076816590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1234
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0601: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2793

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7117530E-05  (-0.7108213E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871

  free energy =  -0.461314658536E+03  energy without entropy=  -0.461076831248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8776: real time    0.8778
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0034: real time    1.0225

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.6160371E-07  (-0.1174650E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609977 magnetization 

  free energy =  -0.461314658597E+03  energy without entropy=  -0.461076827876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0634
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3331: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.11111  -628.07388  -622.76559    -1.90901     0.61984     0.99474
  Hartree     3.46647     4.41131     7.55645    -0.53220     0.21343    -0.39166
  E(xc)    -439.46526  -439.53462  -439.49603     0.01460    -0.05186     0.00340
  Local      25.97068    23.13274    16.76886     1.75402    -1.03031     0.86104
  n-local   377.05000   377.05000   377.05000     0.00000     0.00000     0.00000
  augment    17.14754    17.14754    17.14754     0.00000     0.00000     0.00000
  Kinetic   620.42807   622.69440   620.73227     0.15490     1.62855    -0.13913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57491     8.91601     9.08202    -0.51769     1.37965     1.32838
  in kB       2.37852     2.79962     2.85175    -0.16255     0.43321     0.41711
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.80 kB
  Total+kin.     4.442       4.929       5.030      -0.366       0.524       0.536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31465860 eV

  energy  without entropy=     -461.07682788  energy(sigma->0) =     -461.19574324
 
 d Force = 0.1699355E-01[-0.244E-02, 0.364E-01]  d Energy = 0.1698918E-01 0.438E-05
 d Force = 0.7884409E-01[ 0.384E-01, 0.119E+00]  d Ewald  = 0.7884357E-01 0.522E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2283


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.314659  see above
  kinetic energy EKIN   =        10.195887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.78 K)
  nose potential ES     =       -10.252423
  nose kinetic   EPS    =         0.016884
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354312 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5544
    FEWALD:  cpu time    0.0237: real time    0.0248

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        802.89        797.19

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.0030: real time    6.4103


--------------------------------------- Iteration   2924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1295
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5120: real time    1.5124
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6883: real time    1.7386

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1236637E-01  (-0.1515424E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0609509 magnetization 

  free energy =  -0.461327024901E+03  energy without entropy=  -0.461089112183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.1321: real time    1.1327
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3207: real time    1.3402

 eigenvalue-minimisations  :   596
 total energy-change (2. order) :-0.4527398E-05  (-0.4485418E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0609309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  0.6004

  free energy =  -0.461327029428E+03  energy without entropy=  -0.461089116881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1109: real time    0.1358
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8969: real time    0.8971
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0363: real time    1.0626

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1480976E-07  (-0.1027877E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0609309 magnetization 

  free energy =  -0.461327029414E+03  energy without entropy=  -0.461089118648E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3338: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2274: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.18246  -628.12901  -622.70903    -1.85280     0.51904     1.07683
  Hartree     3.47714     4.31917     7.58559    -0.53090     0.16028    -0.34277
  E(xc)    -439.46895  -439.52381  -439.49050     0.01606    -0.05086     0.00234
  Local      25.95462    23.39180    16.65982     1.78590    -0.88994     0.76403
  n-local   377.02524   377.02524   377.02524     0.00000     0.00000     0.00000
  augment    17.14702    17.14702    17.14702     0.00000     0.00000     0.00000
  Kinetic   620.58552   622.51202   620.70902     0.12810     1.61044    -0.10691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62664     8.83094     9.01568    -0.45364     1.34896     1.39352
  in kB       2.39476     2.77291     2.83092    -0.14244     0.42357     0.43756
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.81 kB
  Total+kin.     4.479       4.924       5.036      -0.358       0.511       0.552


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32702941 eV

  energy  without entropy=     -461.08911865  energy(sigma->0) =     -461.20807403
 
 d Force = 0.1238896E-01[-0.715E-02, 0.319E-01]  d Energy = 0.1237082E-01 0.181E-04
 d Force = 0.6992113E-01[ 0.291E-01, 0.111E+00]  d Ewald  = 0.6992023E-01 0.903E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2289


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.327029  see above
  kinetic energy EKIN   =        10.295713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.88 K)
  nose potential ES     =       -10.335424
  nose kinetic   EPS    =         0.011849
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354891 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.6260
    FEWALD:  cpu time    0.0233: real time    0.0240

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        803.16        796.56

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0430: real time    6.5415


--------------------------------------- Iteration   2925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1242
    SETDIJ:  cpu time    0.0259: real time    0.0270
     EDDAV:  cpu time    1.5979: real time    1.5983
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7731: real time    1.8188

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.7643762E-02  (-0.1623778E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0609063 magnetization 

  free energy =  -0.461334673190E+03  energy without entropy=  -0.461096647420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1136: real time    0.1377
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0598: real time    1.0603
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2658: real time    1.2931

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1030605E-04  (-0.1029534E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5778
  0.5778

  free energy =  -0.461334683496E+03  energy without entropy=  -0.461096663678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1081
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9848: real time    0.9853
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1083: real time    1.1223

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1076874E-06  (-0.1711723E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608916 magnetization 

  free energy =  -0.461334683604E+03  energy without entropy=  -0.461096660619E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.24504  -628.17547  -622.66011    -1.79228     0.42389     1.15936
  Hartree     3.49063     4.23030     7.61264    -0.52520     0.10843    -0.29775
  E(xc)    -439.47344  -439.51337  -439.48655     0.01744    -0.04980     0.00155
  Local      25.92894    23.64061    16.55353     1.80290    -0.75367     0.68057
  n-local   377.01701   377.01701   377.01701     0.00000     0.00000     0.00000
  augment    17.14671    17.14671    17.14671     0.00000     0.00000     0.00000
  Kinetic   620.74362   622.33186   620.69638     0.09471     1.58956    -0.07517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.69695     8.76616     8.96813    -0.40242     1.31842     1.46856
  in kB       2.41684     2.75257     2.81599    -0.12636     0.41398     0.46113
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.83 kB
  Total+kin.     4.518       4.920       5.043      -0.353       0.497       0.569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33468360 eV

  energy  without entropy=     -461.09666062  energy(sigma->0) =     -461.21567211
 
 d Force = 0.7645440E-02[-0.120E-01, 0.272E-01]  d Energy = 0.7654190E-02-0.875E-05
 d Force = 0.6011137E-01[ 0.189E-01, 0.101E+00]  d Ewald  = 0.6011047E-01 0.895E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2341


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.334684  see above
  kinetic energy EKIN   =        10.374805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.34 K)
  nose potential ES     =       -10.402638
  nose kinetic   EPS    =         0.007151
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355365 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3807: real time    0.6559
    FEWALD:  cpu time    0.0233: real time    0.0239

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        803.16        797.03

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.1382: real time    6.6450


--------------------------------------- Iteration   2926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5796: real time    1.5807
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7556: real time    1.7965

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2938351E-02  (-0.1525737E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0608880 magnetization 

  free energy =  -0.461337621847E+03  energy without entropy=  -0.461099448256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2926(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1284
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0727: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2666: real time    1.2952

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8225088E-05  (-0.8191549E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0608793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5861
  0.5861

  free energy =  -0.461337630072E+03  energy without entropy=  -0.461099452297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.9291: real time    0.9299
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0588: real time    1.0755

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3619562E-07  (-0.1528349E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0608793 magnetization 

  free energy =  -0.461337630108E+03  energy without entropy=  -0.461099455716E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.29757  -628.21222  -622.62055    -1.72815     0.33492     1.24183
  Hartree     3.50686     4.14529     7.63927    -0.51494     0.05812    -0.25688
  E(xc)    -439.47848  -439.50393  -439.48434     0.01874    -0.04866     0.00100
  Local      25.89346    23.87723    16.44917     1.80411    -0.62231     0.61109
  n-local   377.01942   377.01942   377.01942     0.00000     0.00000     0.00000
  augment    17.14661    17.14661    17.14661     0.00000     0.00000     0.00000
  Kinetic   620.89970   622.15574   620.69546     0.05556     1.56649    -0.04407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.77849     8.71665     8.93354    -0.36469     1.28855     1.55297
  in kB       2.44244     2.73702     2.80513    -0.11451     0.40460     0.48763
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.84 kB
  Total+kin.     4.558       4.917       5.049      -0.349       0.484       0.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33763011 eV

  energy  without entropy=     -461.09945572  energy(sigma->0) =     -461.21854291
 
 d Force = 0.2945538E-02[-0.166E-01, 0.225E-01]  d Energy = 0.2946504E-02-0.966E-06
 d Force = 0.4973122E-01[ 0.834E-02, 0.911E-01]  d Ewald  = 0.4973019E-01 0.104E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2362


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.337630  see above
  kinetic energy EKIN   =        10.430712
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.08 K)
  nose potential ES     =       -10.452115
  nose kinetic   EPS    =         0.003348
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355685 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.6218
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        803.63        797.11

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.0749: real time    6.5455


--------------------------------------- Iteration   2927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1205
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.3645: real time    1.3649
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5406: real time    1.5810

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.1613422E-02  (-0.1354317E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609060 magnetization 

  free energy =  -0.461336016650E+03  energy without entropy=  -0.461097639616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1321
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0503: real time    1.0507
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2266: real time    1.2781

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3577346E-05  (-0.3576944E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0608959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  0.7316

  free energy =  -0.461336020227E+03  energy without entropy=  -0.461097647876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1304
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8409: real time    0.8413
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9601: real time    0.9997

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.7185008E-10  (-0.7494849E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0608959 magnetization 

  free energy =  -0.461336020227E+03  energy without entropy=  -0.461097644722E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2958: real time    0.2959
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.33899  -628.23847  -622.59198    -1.66114     0.25256     1.32369
  Hartree     3.52605     4.06466     7.66306    -0.50001     0.00963    -0.22044
  E(xc)    -439.48384  -439.49626  -439.48405     0.01998    -0.04747     0.00064
  Local      25.84762    24.09985    16.35035     1.78881    -0.49632     0.55585
  n-local   377.02010   377.02010   377.02010     0.00000     0.00000     0.00000
  augment    17.14672    17.14672    17.14672     0.00000     0.00000     0.00000
  Kinetic   621.05222   621.98539   620.70639     0.01122     1.54091    -0.01394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.85838     8.67050     8.89910    -0.34114     1.25931     1.64579
  in kB       2.46753     2.72253     2.79431    -0.10712     0.39542     0.51678
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.85 kB
  Total+kin.     4.593       4.910       5.049      -0.348       0.470       0.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33602023 eV

  energy  without entropy=     -461.09764472  energy(sigma->0) =     -461.21683247
 
 d Force =-0.1623238E-02[-0.212E-01, 0.180E-01]  d Energy =-0.1609881E-02-0.134E-04
 d Force = 0.3910325E-01[-0.238E-02, 0.806E-01]  d Ewald  = 0.3910247E-01 0.779E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2130


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.336020  see above
  kinetic energy EKIN   =        10.461758
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.04 K)
  nose potential ES     =       -10.482475
  nose kinetic   EPS    =         0.000876
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355862 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3817: real time    0.6732
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        803.40        796.09

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.7170: real time    6.2552


--------------------------------------- Iteration   2928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1220
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5452: real time    1.5456
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7213: real time    1.7629

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5867473E-02  (-0.1269003E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609415 magnetization 

  free energy =  -0.461330152754E+03  energy without entropy=  -0.461091515814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0852: real time    1.0855
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2829: real time    1.3043

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7895037E-05  (-0.7859111E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5814
  0.5814

  free energy =  -0.461330160649E+03  energy without entropy=  -0.461091521304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1169: real time    0.2618
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9312: real time    0.9315
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0764: real time    1.2229

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4479853E-07  (-0.1539074E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609346 magnetization 

  free energy =  -0.461330160694E+03  energy without entropy=  -0.461091524483E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3336: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.36853  -628.25358  -622.57589    -1.59195     0.17717     1.40434
  Hartree     3.54788     3.98928     7.68600    -0.48035    -0.03692    -0.18855
  E(xc)    -439.48925  -439.49105  -439.48591     0.02118    -0.04629     0.00036
  Local      25.79189    24.30657    16.25600     1.75643    -0.37611     0.51476
  n-local   377.02537   377.02537   377.02537     0.00000     0.00000     0.00000
  augment    17.14701    17.14701    17.14701     0.00000     0.00000     0.00000
  Kinetic   621.19827   621.82240   620.72982    -0.03727     1.51326     0.01511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94115     8.63451     8.87091    -0.33196     1.23112     1.74602
  in kB       2.49352     2.71123     2.78546    -0.10424     0.38657     0.54825
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.86 kB
  Total+kin.     4.624       4.901       5.044      -0.348       0.456       0.623


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33016069 eV

  energy  without entropy=     -461.09152448  energy(sigma->0) =     -461.21084259
 
 d Force =-0.5876694E-02[-0.253E-01, 0.136E-01]  d Energy =-0.5859533E-02-0.172E-04
 d Force = 0.2856372E-01[-0.129E-01, 0.700E-01]  d Ewald  = 0.2856348E-01 0.238E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2243


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.330161  see above
  kinetic energy EKIN   =        10.467231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.21 K)
  nose potential ES     =       -10.492954
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355884 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3808: real time    0.6272
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        803.83        795.98

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0791: real time    6.6836


--------------------------------------- Iteration   2929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1353
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5375: real time    1.5379
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7132: real time    1.7682

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.9692316E-02  (-0.1162864E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609926 magnetization 

  free energy =  -0.461320468334E+03  energy without entropy=  -0.461081499193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1098
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0616: real time    1.0621
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7833492E-05  (-0.7824874E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510

  free energy =  -0.461320476167E+03  energy without entropy=  -0.461081510324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1187
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.9178: real time    0.9180
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0494: real time    1.0667

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5410720E-07  (-0.1391569E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0609932 magnetization 

  free energy =  -0.461320476221E+03  energy without entropy=  -0.461081508027E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.38566  -628.25716  -622.57361    -1.52132     0.10896     1.48320
  Hartree     3.57261     3.91926     7.70534    -0.45584    -0.08152    -0.16137
  E(xc)    -439.49459  -439.48849  -439.49002     0.02234    -0.04515     0.00010
  Local      25.72616    24.49629    16.17022     1.70660    -0.26166     0.48758
  n-local   377.03775   377.03775   377.03775     0.00000     0.00000     0.00000
  augment    17.14746    17.14746    17.14746     0.00000     0.00000     0.00000
  Kinetic   621.33605   621.66855   620.76520    -0.08919     1.48328     0.04292
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02830     8.61217     8.85085    -0.33741     1.20391     1.85243
  in kB       2.52088     2.70422     2.77916    -0.10595     0.37803     0.58166
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.86 kB
  Total+kin.     4.653       4.890       5.035      -0.351       0.442       0.643


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32047622 eV

  energy  without entropy=     -461.08150803  energy(sigma->0) =     -461.20099212
 
 d Force =-0.9689497E-02[-0.290E-01, 0.965E-02]  d Energy =-0.9684473E-02-0.502E-05
 d Force = 0.1843033E-01[-0.229E-01, 0.598E-01]  d Ewald  = 0.1843076E-01-0.425E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.320476  see above
  kinetic energy EKIN   =        10.447373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.59 K)
  nose potential ES     =       -10.483417
  nose kinetic   EPS    =         0.000783
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355737 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.5776
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.67        796.33

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0279: real time    6.4308


--------------------------------------- Iteration   2930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1254
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5073: real time    1.5076
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6835: real time    1.7286

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1295845E-01  (-0.1069235E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0610685 magnetization 

  free energy =  -0.461307517713E+03  energy without entropy=  -0.461068142376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1195
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0589: real time    1.0595
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2361: real time    1.2737

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6094942E-05  (-0.6077347E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0610693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.461307523808E+03  energy without entropy=  -0.461068143437E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1216
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9068: real time    0.9074
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0315: real time    1.0579

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1031276E-07  (-0.1307626E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0610693 magnetization 

  free energy =  -0.461307523818E+03  energy without entropy=  -0.461068147476E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.39015  -628.24904  -622.58624    -1.44996     0.04803     1.55965
  Hartree     3.59990     3.85542     7.72285    -0.42682    -0.12382    -0.13892
  E(xc)    -439.49999  -439.48817  -439.49631     0.02346    -0.04408    -0.00014
  Local      25.65130    24.66742    16.09223     1.63956    -0.15344     0.47373
  n-local   377.05670   377.05670   377.05670     0.00000     0.00000     0.00000
  augment    17.14805    17.14805    17.14805     0.00000     0.00000     0.00000
  Kinetic   621.46300   621.52512   620.81276    -0.14343     1.45128     0.06946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11731     8.60402     8.83855    -0.35720     1.17798     1.96377
  in kB       2.54883     2.70166     2.77530    -0.11216     0.36988     0.61662
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.86 kB
  Total+kin.     4.678       4.879       5.022      -0.356       0.428       0.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30752382 eV

  energy  without entropy=     -461.06814748  energy(sigma->0) =     -461.18783565
 
 d Force =-0.1295266E-01[-0.321E-01, 0.615E-02]  d Energy =-0.1295240E-01-0.256E-06
 d Force = 0.8997587E-02[-0.321E-01, 0.501E-01]  d Ewald  = 0.8998577E-02-0.991E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2355


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.307524  see above
  kinetic energy EKIN   =        10.403360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.23 K)
  nose potential ES     =       -10.454353
  nose kinetic   EPS    =         0.003079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355438 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.6386
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        802.97        796.48

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9432: real time    6.4569


--------------------------------------- Iteration   2931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1297
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5497: real time    1.5501
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7249: real time    1.7757

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1562289E-01  (-0.1033963E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0611573 magnetization 

  free energy =  -0.461291900916E+03  energy without entropy=  -0.461052022887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0581: real time    1.0586
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2471: real time    1.2726

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5440674E-05  (-0.5432950E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0611637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756

  free energy =  -0.461291906357E+03  energy without entropy=  -0.461052034904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1142
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8846: real time    0.8851
       DOS:  cpu time    0.0020: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9941: real time    1.0287

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3000150E-07  (-0.1039400E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0611637 magnetization 

  free energy =  -0.461291906387E+03  energy without entropy=  -0.461052030973E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3332: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.38207  -628.22927  -622.61463    -1.37856    -0.00562     1.63310
  Hartree     3.62969     3.79751     7.73580    -0.39312    -0.16378    -0.12119
  E(xc)    -439.50575  -439.48934  -439.50436     0.02450    -0.04302    -0.00036
  Local      25.56811    24.81952    16.02600     1.55518    -0.05134     0.47244
  n-local   377.07274   377.07274   377.07274     0.00000     0.00000     0.00000
  augment    17.14878    17.14878    17.14878     0.00000     0.00000     0.00000
  Kinetic   621.57723   621.39382   620.87155    -0.19924     1.41692     0.09476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.19724     8.60226     8.82438    -0.39125     1.15315     2.07876
  in kB       2.57393     2.70111     2.77085    -0.12285     0.36209     0.65273
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.85 kB
  Total+kin.     4.697       4.866       5.002      -0.362       0.414       0.683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29190639 eV

  energy  without entropy=     -461.05203097  energy(sigma->0) =     -461.17196868
 
 d Force =-0.1560785E-01[-0.346E-01, 0.337E-02]  d Energy =-0.1561743E-01 0.958E-05
 d Force = 0.5303358E-03[-0.402E-01, 0.413E-01]  d Ewald  = 0.5324453E-03-0.211E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2469


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.291906  see above
  kinetic energy EKIN   =        10.337193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.17 K)
  nose potential ES     =       -10.406847
  nose kinetic   EPS    =         0.006566
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354995 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.6480
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6396.13 KBytes
  max/ min on nodes  :        803.79        795.66

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9592: real time    6.5133


--------------------------------------- Iteration   2932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1460
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.4574: real time    1.4577
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6332: real time    1.7005

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.1760035E-01  (-0.1018987E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0612670 magnetization 

  free energy =  -0.461274306006E+03  energy without entropy=  -0.461033838226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0596: real time    1.0603
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2770

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4380991E-05  (-0.4349309E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0612746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.6332

  free energy =  -0.461274310387E+03  energy without entropy=  -0.461033838482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8614: real time    0.8617
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9737: real time    1.0071

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1868830E-07  (-0.1063742E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0612746 magnetization 

  free energy =  -0.461274310368E+03  energy without entropy=  -0.461033843226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0598
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.36173  -628.19813  -622.65935    -1.30776    -0.05211     1.70297
  Hartree     3.66127     3.74647     7.74601    -0.35510    -0.20145    -0.10802
  E(xc)    -439.51207  -439.49127  -439.51358     0.02539    -0.04200    -0.00054
  Local      25.47821    24.95126    15.97052     1.45413     0.04465     0.48270
  n-local   377.09018   377.09018   377.09018     0.00000     0.00000     0.00000
  augment    17.14963    17.14963    17.14963     0.00000     0.00000     0.00000
  Kinetic   621.67620   621.27553   620.94156    -0.25563     1.38072     0.11888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.27019     8.61218     8.81347    -0.43897     1.12981     2.19598
  in kB       2.59684     2.70422     2.76742    -0.13784     0.35476     0.68954
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.85 kB
  Total+kin.     4.710       4.851       4.978      -0.371       0.400       0.703


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27431037 eV

  energy  without entropy=     -461.03384323  energy(sigma->0) =     -461.15407680
 
 d Force =-0.1759657E-01[-0.363E-01, 0.108E-02]  d Energy =-0.1759602E-01-0.548E-06
 d Force =-0.6754887E-02[-0.471E-01, 0.336E-01]  d Ewald  =-0.6752344E-02-0.254E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2215


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.274310  see above
  kinetic energy EKIN   =        10.251611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.51 K)
  nose potential ES     =       -10.342532
  nose kinetic   EPS    =         0.010787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354445 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.6211
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6395.08 KBytes
  max/ min on nodes  :        803.24        796.33

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.8468: real time    6.3720


--------------------------------------- Iteration   2933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5924: real time    1.5929
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7674: real time    1.8076

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1880989E-01  (-0.1077499E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0613836 magnetization 

  free energy =  -0.461255500502E+03  energy without entropy=  -0.461014339265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0710: real time    1.0714
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2872

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8633461E-05  (-0.8619710E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0613949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176

  free energy =  -0.461255509135E+03  energy without entropy=  -0.461014353648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9641: real time    0.9644
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0901: real time    1.1066

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6665095E-07  (-0.1543045E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0613949 magnetization 

  free energy =  -0.461255509202E+03  energy without entropy=  -0.461014349470E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0604
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.32974  -628.15609  -622.72070    -1.23817    -0.09167     1.76874
  Hartree     3.69485     3.70131     7.75070    -0.31287    -0.23672    -0.09929
  E(xc)    -439.51895  -439.49344  -439.52334     0.02606    -0.04096    -0.00068
  Local      25.38215    25.06358    15.92966     1.33703     0.13468     0.50335
  n-local   377.11478   377.11478   377.11478     0.00000     0.00000     0.00000
  augment    17.15056    17.15056    17.15056     0.00000     0.00000     0.00000
  Kinetic   621.75891   621.17080   621.02142    -0.31189     1.34241     0.14201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34106     8.64001     8.81159    -0.49984     1.10774     2.31412
  in kB       2.61909     2.71296     2.76683    -0.15695     0.34783     0.72663
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.84 kB
  Total+kin.     4.721       4.838       4.951      -0.381       0.387       0.722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25550920 eV

  energy  without entropy=     -461.01434947  energy(sigma->0) =     -461.13492934
 
 d Force =-0.1882632E-01[-0.373E-01,-0.371E-03]  d Energy =-0.1880117E-01-0.252E-04
 d Force =-0.1268401E-01[-0.525E-01, 0.272E-01]  d Ewald  =-0.1268039E-01-0.362E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.255509  see above
  kinetic energy EKIN   =        10.149991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.35 K)
  nose potential ES     =       -10.263518
  nose kinetic   EPS    =         0.015212
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353824 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5353
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6393.32 KBytes
  max/ min on nodes  :        802.81        795.66

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1038: real time    6.5185


--------------------------------------- Iteration   2934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5903: real time    1.5912
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7673: real time    1.8064

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1930025E-01  (-0.9909021E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0615130 magnetization 

  free energy =  -0.461236208883E+03  energy without entropy=  -0.460994263500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7410100E-05  (-0.7392049E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0615253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464

  free energy =  -0.461236216293E+03  energy without entropy=  -0.460994264869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1057: real time    0.1222
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9080: real time    0.9081
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0424: real time    1.0597

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3054402E-07  (-0.1375391E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0615253 magnetization 

  free energy =  -0.461236216324E+03  energy without entropy=  -0.460994270042E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2280: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.28692  -628.10381  -622.79868    -1.17035    -0.12462     1.82993
  Hartree     3.72961     3.66344     7.75203    -0.26687    -0.26964    -0.09475
  E(xc)    -439.52600  -439.49569  -439.53320     0.02648    -0.03987    -0.00074
  Local      25.28165    25.15522    15.90195     1.20498     0.21885     0.53309
  n-local   377.13908   377.13908   377.13908     0.00000     0.00000     0.00000
  augment    17.15159    17.15159    17.15159     0.00000     0.00000     0.00000
  Kinetic   621.82375   621.07969   621.11100    -0.36713     1.30253     0.16429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40127     8.67803     8.81229    -0.57289     1.08725     2.43182
  in kB       2.63800     2.72490     2.76705    -0.17989     0.34139     0.76359
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.82 kB
  Total+kin.     4.726       4.826       4.921      -0.393       0.375       0.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23621632 eV

  energy  without entropy=     -460.99427004  energy(sigma->0) =     -461.11524318
 
 d Force =-0.1931515E-01[-0.375E-01,-0.116E-02]  d Energy =-0.1929288E-01-0.223E-04
 d Force =-0.1713539E-01[-0.565E-01, 0.222E-01]  d Ewald  =-0.1713084E-01-0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.236216  see above
  kinetic energy EKIN   =        10.036090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.82 K)
  nose potential ES     =       -10.172312
  nose kinetic   EPS    =         0.019310
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353128 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.5740
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6395.39 KBytes
  max/ min on nodes  :        803.12        796.33

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0456: real time    6.5786


--------------------------------------- Iteration   2935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5360: real time    1.5364
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7121: real time    1.7538

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1904740E-01  (-0.9698787E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616516 magnetization 

  free energy =  -0.461217168891E+03  energy without entropy=  -0.460974337490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0840: real time    1.0844
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2742: real time    1.2945

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6592144E-05  (-0.6586500E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7073
  0.7073

  free energy =  -0.461217175483E+03  energy without entropy=  -0.460974350141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9177: real time    0.9181
       DOS:  cpu time    0.0024: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.0458: real time    1.0657

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5004495E-07  (-0.1204320E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616649 magnetization 

  free energy =  -0.461217175533E+03  energy without entropy=  -0.460974345210E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -629.23427  -628.04210  -622.89299    -1.10479    -0.15136     1.88614
  Hartree     3.76588     3.63121     7.74706    -0.21728    -0.30015    -0.09417
  E(xc)    -439.53266  -439.49815  -439.54288     0.02662    -0.03869    -0.00071
  Local      25.17715    25.22829    15.89121     1.05894     0.29741     0.57056
  n-local   377.17368   377.17368   377.17368     0.00000     0.00000     0.00000
  augment    17.15273    17.15273    17.15273     0.00000     0.00000     0.00000
  Kinetic   621.87055   621.00197   621.20884    -0.42076     1.26078     0.18592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46156     8.73613     8.82616    -0.65727     1.06799     2.54774
  in kB       2.65693     2.74314     2.77141    -0.20638     0.33535     0.79999
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.81 kB
  Total+kin.     4.730       4.818       4.892      -0.407       0.363       0.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21717553 eV

  energy  without entropy=     -460.97434521  energy(sigma->0) =     -461.09576037
 
 d Force =-0.1902561E-01[-0.369E-01,-0.115E-02]  d Energy =-0.1904079E-01 0.152E-04
 d Force =-0.2004762E-01[-0.588E-01, 0.187E-01]  d Ewald  =-0.2004234E-01-0.528E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2150


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.217176  see above
  kinetic energy EKIN   =         9.913943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.02 K)
  nose potential ES     =       -10.071722
  nose kinetic   EPS    =         0.022608
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352346 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5855
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6392.70 KBytes
  max/ min on nodes  :        802.38        795.43

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0233: real time    6.5104


--------------------------------------- Iteration   2936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.2145
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5535: real time    1.5548
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7295: real time    1.8677

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1798061E-01  (-0.8862868E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617919 magnetization 

  free energy =  -0.461199194873E+03  energy without entropy=  -0.460955396009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0832: real time    1.0837
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2941

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6396674E-05  (-0.6373206E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.461199201269E+03  energy without entropy=  -0.460955395767E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8910: real time    0.8912
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0175: real time    1.0342

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1446097E-07  (-0.1331822E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617995 magnetization 

  free energy =  -0.461199201284E+03  energy without entropy=  -0.460955400506E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1232: real time    0.1232
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2280: real time    0.2283
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.17298  -627.97188  -623.00310    -1.04195    -0.17237     1.93704
  Hartree     3.80270     3.60607     7.73802    -0.16456    -0.32844    -0.09723
  E(xc)    -439.53833  -439.50114  -439.55217     0.02648    -0.03743    -0.00057
  Local      25.07054    25.28192    15.89562     0.90025     0.37067     0.61434
  n-local   377.19703   377.19703   377.19703     0.00000     0.00000     0.00000
  augment    17.15384    17.15384    17.15384     0.00000     0.00000     0.00000
  Kinetic   621.89819   620.93712   621.31430    -0.47209     1.21777     0.20701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49950     8.79145     8.83204    -0.75186     1.05019     2.66060
  in kB       2.66884     2.76051     2.77326    -0.23608     0.32976     0.83543
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.80 kB
  Total+kin.     4.726       4.808       4.858      -0.422       0.351       0.780


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19920128 eV

  energy  without entropy=     -460.95540051  energy(sigma->0) =     -461.07730090
 
 d Force =-0.1797901E-01[-0.356E-01,-0.400E-03]  d Energy =-0.1797425E-01-0.476E-05
 d Force =-0.2140284E-01[-0.596E-01, 0.168E-01]  d Ewald  =-0.2139681E-01-0.604E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.199201  see above
  kinetic energy EKIN   =         9.787654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.10 K)
  nose potential ES     =        -9.964764
  nose kinetic   EPS    =         0.024749
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351561 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5889
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6392.46 KBytes
  max/ min on nodes  :        802.46        794.10

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0146: real time    6.6133


--------------------------------------- Iteration   2937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1250
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5599: real time    1.5603
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7357: real time    1.7800

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1623029E-01  (-0.8777488E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619116 magnetization 

  free energy =  -0.461182970980E+03  energy without entropy=  -0.460938115344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0829: real time    1.0832
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2675: real time    1.2922

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7300382E-05  (-0.7308683E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588

  free energy =  -0.461182978281E+03  energy without entropy=  -0.460938127806E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8998: real time    0.9001
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0295: real time    1.0504

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5753145E-07  (-0.1353778E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619230 magnetization 

  free energy =  -0.461182978338E+03  energy without entropy=  -0.460938122413E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3324: real time    0.3331
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.10434  -627.89417  -623.12822    -0.98219    -0.18819     1.98239
  Hartree     3.84030     3.58628     7.72214    -0.10900    -0.35431    -0.10370
  E(xc)    -439.54269  -439.50496  -439.56084     0.02608    -0.03612    -0.00038
  Local      24.96236    25.31865    15.91848     0.73020     0.43874     0.66308
  n-local   377.22633   377.22633   377.22633     0.00000     0.00000     0.00000
  augment    17.15487    17.15487    17.15487     0.00000     0.00000     0.00000
  Kinetic   621.90712   620.88427   621.42583    -0.52066     1.17327     0.22782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53247     8.85978     8.84709    -0.85557     1.03339     2.76922
  in kB       2.67919     2.78197     2.77798    -0.26865     0.32448     0.86953
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.78 kB
  Total+kin.     4.722       4.801       4.826      -0.439       0.341       0.798


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18297834 eV

  energy  without entropy=     -460.93812241  energy(sigma->0) =     -461.06055038
 
 d Force =-0.1624283E-01[-0.336E-01, 0.109E-02]  d Energy =-0.1622295E-01-0.199E-04
 d Force =-0.2124521E-01[-0.589E-01, 0.164E-01]  d Ewald  =-0.2123826E-01-0.695E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2171


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.182978  see above
  kinetic energy EKIN   =         9.661215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.17 K)
  nose potential ES     =        -9.854551
  nose kinetic   EPS    =         0.025523
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350791 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5914
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6390.51 KBytes
  max/ min on nodes  :        801.91        794.61

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0291: real time    6.4652


--------------------------------------- Iteration   2938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1192
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time    1.5651: real time    1.5654
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7416: real time    1.7801

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1391565E-01  (-0.8042995E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620242 magnetization 

  free energy =  -0.461169062630E+03  energy without entropy=  -0.460923084257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1156
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0856: real time    1.0860
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2761: real time    1.2960

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7974339E-05  (-0.7922372E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5640
  0.5640

  free energy =  -0.461169070605E+03  energy without entropy=  -0.460923084663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1230
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9279: real time    0.9282
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0586: real time    1.0805

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2981733E-07  (-0.1646405E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620376 magnetization 

  free energy =  -0.461169070634E+03  energy without entropy=  -0.460923090386E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2280: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.02973  -627.81002  -623.26734    -0.92585    -0.19938     2.02204
  Hartree     3.87755     3.57359     7.70147    -0.05110    -0.37806    -0.11319
  E(xc)    -439.54578  -439.50979  -439.56868     0.02548    -0.03480    -0.00018
  Local      24.85482    25.33741    15.95784     0.55034     0.50205     0.71533
  n-local   377.25024   377.25024   377.25024     0.00000     0.00000     0.00000
  augment    17.15582    17.15582    17.15582     0.00000     0.00000     0.00000
  Kinetic   621.89676   620.84281   621.54309    -0.56597     1.12793     0.24841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54818     8.92856     8.86094    -0.96711     1.01773     2.87242
  in kB       2.68413     2.80356     2.78233    -0.30367     0.31957     0.90194
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.77 kB
  Total+kin.     4.713       4.795       4.792      -0.456       0.331       0.814


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16907063 eV

  energy  without entropy=     -460.92309039  energy(sigma->0) =     -461.04608051
 
 d Force =-0.1391783E-01[-0.310E-01, 0.319E-02]  d Energy =-0.1390770E-01-0.101E-04
 d Force =-0.1964557E-01[-0.568E-01, 0.175E-01]  d Ewald  =-0.1963804E-01-0.753E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.169071  see above
  kinetic energy EKIN   =         9.538357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.35 K)
  nose potential ES     =        -9.744205
  nose kinetic   EPS    =         0.024884
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350034 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6141
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6390.94 KBytes
  max/ min on nodes  :        801.56        795.86

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0592: real time    6.5010


--------------------------------------- Iteration   2939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5532: real time    1.5536
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7294: real time    1.7713

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1110173E-01  (-0.7500226E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621312 magnetization 

  free energy =  -0.461157968879E+03  energy without entropy=  -0.460910803411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0595: real time    1.0599
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7219157E-05  (-0.7201173E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6820
  0.6820

  free energy =  -0.461157976098E+03  energy without entropy=  -0.460910814068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9056: real time    0.9060
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0299: real time    1.0493

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5441007E-07  (-0.1353255E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0621457 magnetization 

  free energy =  -0.461157976153E+03  energy without entropy=  -0.460910810080E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3329: real time    0.3332
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.95059  -627.72051  -623.41928    -0.87321    -0.20657     2.05592
  Hartree     3.91505     3.56566     7.67384     0.00878    -0.39959    -0.12532
  E(xc)    -439.54807  -439.51548  -439.57545     0.02474    -0.03348    -0.00003
  Local      24.74814    25.34137    16.01618     0.36218     0.56073     0.76960
  n-local   377.27698   377.27698   377.27698     0.00000     0.00000     0.00000
  augment    17.15668    17.15668    17.15668     0.00000     0.00000     0.00000
  Kinetic   621.86823   620.81175   621.66418    -0.60768     1.08166     0.26892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.55493     9.00496     8.88165    -1.08519     1.00274     2.96910
  in kB       2.68624     2.82755     2.78883    -0.34075     0.31486     0.93230
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.75 kB
  Total+kin.     4.703       4.793       4.762      -0.475       0.321       0.830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15797615 eV

  energy  without entropy=     -460.91081008  energy(sigma->0) =     -461.03439312
 
 d Force =-0.1110318E-01[-0.280E-01, 0.581E-02]  d Energy =-0.1109448E-01-0.870E-05
 d Force =-0.1672483E-01[-0.533E-01, 0.199E-01]  d Ewald  =-0.1671670E-01-0.813E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.157976  see above
  kinetic energy EKIN   =         9.422470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.75 K)
  nose potential ES     =        -9.636756
  nose kinetic   EPS    =         0.022942
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349320 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5788
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6391.60 KBytes
  max/ min on nodes  :        801.48        795.94

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0035: real time    6.3917


--------------------------------------- Iteration   2940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1252
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5458: real time    1.5460
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7220: real time    1.7687

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.7919069E-02  (-0.7366208E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0622409 magnetization 

  free energy =  -0.461150057029E+03  energy without entropy=  -0.460901664215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0824: real time    1.0827
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2663: real time    1.2971

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5451639E-05  (-0.5436890E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0622516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824

  free energy =  -0.461150062481E+03  energy without entropy=  -0.460901662955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1858: real time    0.2296
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9283: real time    0.9287
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1425: real time    1.1874

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1747776E-07  (-0.1062386E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0622516 magnetization 

  free energy =  -0.461150062498E+03  energy without entropy=  -0.460901667536E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.86833  -627.62671  -623.58271    -0.82450    -0.21039     2.08405
  Hartree     3.95180     3.56405     7.64069     0.07002    -0.41906    -0.13984
  E(xc)    -439.55013  -439.52146  -439.58099     0.02391    -0.03215     0.00007
  Local      24.64430    25.32957    16.09193     0.16755     0.61499     0.82479
  n-local   377.30218   377.30218   377.30218     0.00000     0.00000     0.00000
  augment    17.15750    17.15750    17.15750     0.00000     0.00000     0.00000
  Kinetic   621.82180   620.79050   621.78843    -0.64548     1.03503     0.28938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54763     9.08414     8.90553    -1.20850     0.98842     3.05844
  in kB       2.68395     2.85241     2.79633    -0.37947     0.31036     0.96035
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.74 kB
  Total+kin.     4.691       4.793       4.734      -0.495       0.313       0.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15006250 eV

  energy  without entropy=     -460.90166754  energy(sigma->0) =     -461.02586502
 
 d Force =-0.7906651E-02[-0.247E-01, 0.885E-02]  d Energy =-0.7913654E-02 0.700E-05
 d Force =-0.1264074E-01[-0.488E-01, 0.235E-01]  d Ewald  =-0.1263213E-01-0.862E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.150062  see above
  kinetic energy EKIN   =         9.316531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.46 K)
  nose potential ES     =        -9.535064
  nose kinetic   EPS    =         0.019944
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348651 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5629
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6393.28 KBytes
  max/ min on nodes  :        801.64        795.78

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.1283: real time    6.5441


--------------------------------------- Iteration   2941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1208
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5816: real time    1.5822
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7570: real time    1.7980

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4382631E-02  (-0.8359052E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0623439 magnetization 

  free energy =  -0.461145679850E+03  energy without entropy=  -0.460896025952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0837: real time    1.0841
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2738: real time    1.2941

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8886438E-05  (-0.8874656E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0623521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.6495

  free energy =  -0.461145688736E+03  energy without entropy=  -0.460896038142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0631: real time    1.0638
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1897: real time    1.2053

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8899724E-07  (-0.1617997E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0623521 magnetization 

  free energy =  -0.461145688825E+03  energy without entropy=  -0.460896034648E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.78436  -627.52966  -623.75617    -0.77990    -0.21150     2.10652
  Hartree     3.98822     3.56658     7.60082     0.13225    -0.43641    -0.15629
  E(xc)    -439.55242  -439.52685  -439.58516     0.02297    -0.03079     0.00003
  Local      24.54355    25.30503    16.18627    -0.03186     0.66487     0.87947
  n-local   377.32634   377.32634   377.32634     0.00000     0.00000     0.00000
  augment    17.15827    17.15827    17.15827     0.00000     0.00000     0.00000
  Kinetic   621.75913   620.77784   621.91383    -0.67930     0.98816     0.30984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52724     9.16606     8.93271    -1.33584     0.97433     3.13958
  in kB       2.67755     2.87814     2.80487    -0.41945     0.30594     0.98583
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.73 kB
  Total+kin.     4.678       4.796       4.709      -0.516       0.305       0.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14568882 eV

  energy  without entropy=     -460.89603465  energy(sigma->0) =     -461.02086174
 
 d Force =-0.4369987E-02[-0.209E-01, 0.122E-01]  d Energy =-0.4373673E-02 0.369E-05
 d Force =-0.7571337E-02[-0.433E-01, 0.282E-01]  d Ewald  =-0.7562246E-02-0.909E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.145689  see above
  kinetic energy EKIN   =         9.223133
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.56 K)
  nose potential ES     =        -9.441744
  nose kinetic   EPS    =         0.016236
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348064 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6223
    FEWALD:  cpu time    0.0236: real time    0.0317

 real space projection operators:
  total allocation   :       6392.70 KBytes
  max/ min on nodes  :        801.56        795.04

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.2139: real time    6.6700


--------------------------------------- Iteration   2942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1955
    SETDIJ:  cpu time    0.0261: real time    0.0295
     EDDAV:  cpu time    1.5846: real time    1.5865
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7602: real time    1.8803

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.5353381E-03  (-0.8647371E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624315 magnetization 

  free energy =  -0.461145153398E+03  energy without entropy=  -0.460894232897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0586: real time    1.0588
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2637

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9056690E-05  (-0.9040067E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  0.7265

  free energy =  -0.461145162455E+03  energy without entropy=  -0.460894235784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9294: real time    0.9296
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0570: real time    1.0780

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5791298E-07  (-0.1544380E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624377 magnetization 

  free energy =  -0.461145162512E+03  energy without entropy=  -0.460894239920E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2276: real time    0.2281
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.70005  -627.43034  -623.93810    -0.73956    -0.21053     2.12352
  Hartree     4.02342     3.57498     7.55545     0.19494    -0.45185    -0.17441
  E(xc)    -439.55498  -439.53086  -439.58803     0.02192    -0.02940    -0.00021
  Local      24.44745    25.26663    16.29772    -0.23416     0.71060     0.93269
  n-local   377.34179   377.34179   377.34179     0.00000     0.00000     0.00000
  augment    17.15893    17.15893    17.15893     0.00000     0.00000     0.00000
  Kinetic   621.68146   620.77278   622.03907    -0.70909     0.94157     0.33027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48652     9.24241     8.95532    -1.46595     0.96038     3.21186
  in kB       2.66476     2.90211     2.81197    -0.46031     0.30156     1.00852
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.72 kB
  Total+kin.     4.662       4.800       4.685      -0.537       0.298       0.869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14516251 eV

  energy  without entropy=     -460.89423992  energy(sigma->0) =     -461.01970122
 
 d Force =-0.5416907E-03[-0.170E-01, 0.159E-01]  d Energy =-0.5263125E-03-0.154E-04
 d Force =-0.1707092E-02[-0.372E-01, 0.337E-01]  d Ewald  =-0.1698067E-02-0.902E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.145163  see above
  kinetic energy EKIN   =         9.144454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.11 K)
  nose potential ES     =        -9.359101
  nose kinetic   EPS    =         0.012221
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347588 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6086
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6396.02 KBytes
  max/ min on nodes  :        802.15        795.98

    ORTHCH:  cpu time    0.1027: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0440: real time    6.6076


--------------------------------------- Iteration   2943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1309
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5906: real time    1.5910
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7658: real time    1.8174

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3459954E-02  (-0.8517073E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625022 magnetization 

  free energy =  -0.461148622408E+03  energy without entropy=  -0.460896432702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0582: real time    1.0586
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8263513E-05  (-0.8257741E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  0.6860

  free energy =  -0.461148630672E+03  energy without entropy=  -0.460896444842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1197
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0284: real time    1.0289
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1601: real time    1.1787

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.6483788E-07  (-0.1215593E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625077 magnetization 

  free energy =  -0.461148630737E+03  energy without entropy=  -0.460896441041E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.61669  -627.32965  -624.12690    -0.70358    -0.20815     2.13529
  Hartree     4.05798     3.58669     7.50346     0.25760    -0.46521    -0.19391
  E(xc)    -439.55744  -439.53316  -439.58987     0.02076    -0.02801    -0.00072
  Local      24.35570    25.21770    16.42721    -0.43757     0.75201     0.98342
  n-local   377.36366   377.36366   377.36366     0.00000     0.00000     0.00000
  augment    17.15946    17.15946    17.15946     0.00000     0.00000     0.00000
  Kinetic   621.59139   620.77401   622.16193    -0.73482     0.89524     0.35066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.44257     9.32724     8.98746    -1.59760     0.94588     3.27474
  in kB       2.65096     2.92875     2.82206    -0.50165     0.29701     1.02827
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.71 kB
  Total+kin.     4.648       4.810       4.667      -0.559       0.291       0.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14863074 eV

  energy  without entropy=     -460.89644104  energy(sigma->0) =     -461.02253589
 
 d Force = 0.3460039E-02[-0.129E-01, 0.198E-01]  d Energy = 0.3468224E-02-0.819E-05
 d Force = 0.4742381E-02[-0.305E-01, 0.399E-01]  d Ewald  = 0.4751754E-02-0.937E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.148631  see above
  kinetic energy EKIN   =         9.082189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.18 K)
  nose potential ES     =        -9.289076
  nose kinetic   EPS    =         0.008310
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347208 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5744
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6395.00 KBytes
  max/ min on nodes  :        801.95        796.56

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.1739: real time    6.5654


--------------------------------------- Iteration   2944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5073: real time    1.5083
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6830: real time    1.7251

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.7555249E-02  (-0.8383922E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0625513 magnetization 

  free energy =  -0.461156185921E+03  energy without entropy=  -0.460902750348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1202
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time    1.0700: real time    1.0704
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2861

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5876650E-05  (-0.5866764E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0625526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  0.6992

  free energy =  -0.461156191797E+03  energy without entropy=  -0.460902752088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1248
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9321: real time    0.9327
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0618: real time    1.0978

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2735396E-07  (-0.1092361E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0625526 magnetization 

  free energy =  -0.461156191825E+03  energy without entropy=  -0.460902754953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.53551  -627.22839  -624.32092    -0.67202    -0.20497     2.14209
  Hartree     4.09079     3.60390     7.44623     0.31983    -0.47664    -0.21450
  E(xc)    -439.55922  -439.53404  -439.59117     0.01954    -0.02670    -0.00143
  Local      24.26969    25.15671    16.57301    -0.64026     0.78924     1.03083
  n-local   377.37085   377.37085   377.37085     0.00000     0.00000     0.00000
  augment    17.15982    17.15982    17.15982     0.00000     0.00000     0.00000
  Kinetic   621.49089   620.78056   622.28072    -0.75663     0.84963     0.37086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.37582     9.39792     9.00705    -1.72953     0.93055     3.32785
  in kB       2.63000     2.95094     2.82821    -0.54307     0.29219     1.04494
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.70 kB
  Total+kin.     4.631       4.819       4.648      -0.580       0.285       0.886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15619182 eV

  energy  without entropy=     -460.90275495  energy(sigma->0) =     -461.02947339
 
 d Force = 0.7540366E-02[-0.873E-02, 0.238E-01]  d Energy = 0.7561088E-02-0.207E-04
 d Force = 0.1157266E-01[-0.235E-01, 0.466E-01]  d Ewald  = 0.1158195E-01-0.929E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.156192  see above
  kinetic energy EKIN   =         9.037565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.79 K)
  nose potential ES     =        -9.233206
  nose kinetic   EPS    =         0.004880
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346953 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5789
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6393.98 KBytes
  max/ min on nodes  :        802.15        795.82

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9815: real time    6.4747


--------------------------------------- Iteration   2945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5191: real time    1.5194
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6951: real time    1.7381

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1150353E-01  (-0.8853387E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0625770 magnetization 

  free energy =  -0.461167695332E+03  energy without entropy=  -0.460913040907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1224
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2648: real time    1.2889

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5391891E-05  (-0.5374061E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0625783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  0.7270

  free energy =  -0.461167700724E+03  energy without entropy=  -0.460913049432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1078: real time    0.1318
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8501: real time    0.8503
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9862: real time    1.0108

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2525849E-07  (-0.9975722E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0625783 magnetization 

  free energy =  -0.461167700749E+03  energy without entropy=  -0.460913046433E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3334: real time    0.3339
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2279: real time    0.2282
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.45762  -627.12728  -624.51849    -0.64490    -0.20163     2.14428
  Hartree     4.12274     3.62383     7.38289     0.38111    -0.48616    -0.23594
  E(xc)    -439.55970  -439.53424  -439.59237     0.01826    -0.02549    -0.00222
  Local      24.18850    25.08717    16.73562    -0.84037     0.82226     1.07410
  n-local   377.37476   377.37476   377.37476     0.00000     0.00000     0.00000
  augment    17.16002    17.16002    17.16002     0.00000     0.00000     0.00000
  Kinetic   621.38321   620.79128   622.39328    -0.77464     0.80488     0.39082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.30042     9.46405     9.02423    -1.86054     0.91386     3.37103
  in kB       2.60633     2.97171     2.83360    -0.58421     0.28695     1.05850
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.69 kB
  Total+kin.     4.615       4.831       4.633      -0.602       0.278       0.892


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16770075 eV

  energy  without entropy=     -460.91304643  energy(sigma->0) =     -461.04037359
 
 d Force = 0.1148781E-01[-0.486E-02, 0.278E-01]  d Energy = 0.1150892E-01-0.211E-04
 d Force = 0.1855964E-01[-0.164E-01, 0.535E-01]  d Ewald  = 0.1856897E-01-0.933E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2043


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.167701  see above
  kinetic energy EKIN   =         9.011242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.97 K)
  nose potential ES     =        -9.192594
  nose kinetic   EPS    =         0.002237
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346816 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5882
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6394.30 KBytes
  max/ min on nodes  :        802.07        796.13

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9371: real time    6.3502


--------------------------------------- Iteration   2946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1240
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5591: real time    1.5601
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7352: real time    1.7798

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1515112E-01  (-0.1023089E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625930 magnetization 

  free energy =  -0.461182851843E+03  energy without entropy=  -0.460927026089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0716: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8807031E-05  (-0.8743996E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343

  free energy =  -0.461182860650E+03  energy without entropy=  -0.460927029148E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1793: real time    0.2052
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9833: real time    0.9837
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.1913: real time    1.2197

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3544710E-07  (-0.1531378E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625973 magnetization 

  free energy =  -0.461182860685E+03  energy without entropy=  -0.460927032656E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2174: real time    0.2175
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.38406  -627.02691  -624.71793    -0.62221    -0.19869     2.14220
  Hartree     4.15283     3.64851     7.31484     0.44098    -0.49391    -0.25790
  E(xc)    -439.55835  -439.53472  -439.59364     0.01693    -0.02438    -0.00302
  Local      24.11331    25.00772    16.91295    -1.03602     0.85111     1.11253
  n-local   377.37759   377.37759   377.37759     0.00000     0.00000     0.00000
  augment    17.16017    17.16017    17.16017     0.00000     0.00000     0.00000
  Kinetic   621.27087   620.80560   622.49792    -0.78918     0.76139     0.41030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22087     9.52646     9.04041    -1.98949     0.89552     3.40411
  in kB       2.58135     2.99130     2.83868    -0.62470     0.28119     1.06889
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.69 kB
  Total+kin.     4.602       4.844       4.621      -0.623       0.273       0.896


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18286069 eV

  energy  without entropy=     -460.92703266  energy(sigma->0) =     -461.05494667
 
 d Force = 0.1520025E-01[-0.116E-02, 0.316E-01]  d Energy = 0.1515994E-01 0.403E-04
 d Force = 0.2550038E-01[-0.944E-02, 0.604E-01]  d Ewald  = 0.2550950E-01-0.912E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.182861  see above
  kinetic energy EKIN   =         9.003431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.73 K)
  nose potential ES     =        -9.167888
  nose kinetic   EPS    =         0.000582
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346736 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5783
    FEWALD:  cpu time    0.0242: real time    0.0275

 real space projection operators:
  total allocation   :       6394.73 KBytes
  max/ min on nodes  :        801.76        796.56

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1887: real time    6.6696


--------------------------------------- Iteration   2947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.2246
    SETDIJ:  cpu time    0.0260: real time    0.0318
     EDDAV:  cpu time    1.5583: real time    1.5655
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7332: real time    1.8904

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1866474E-01  (-0.1061911E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0626019 magnetization 

  free energy =  -0.461201525395E+03  energy without entropy=  -0.460944574805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0698: real time    1.0700
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2567: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8477111E-05  (-0.8480048E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0625990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  0.7724

  free energy =  -0.461201533872E+03  energy without entropy=  -0.460944584452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8963: real time    0.8966
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0262: real time    1.0387

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6560276E-07  (-0.1214024E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0625990 magnetization 

  free energy =  -0.461201533937E+03  energy without entropy=  -0.460944582312E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0718: real time    0.0718
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2958
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.31575  -626.92776  -624.91759    -0.60386    -0.19673     2.13624
  Hartree     4.18187     3.67545     7.24149     0.49890    -0.49967    -0.28027
  E(xc)    -439.55492  -439.53630  -439.59478     0.01561    -0.02331    -0.00383
  Local      24.04317    24.92154    17.10479    -1.22533     0.87542     1.14577
  n-local   377.37724   377.37724   377.37724     0.00000     0.00000     0.00000
  augment    17.16018    17.16018    17.16018     0.00000     0.00000     0.00000
  Kinetic   621.15714   620.82225   622.59249    -0.80054     0.71934     0.42914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.13743     9.58111     9.05235    -2.11521     0.87504     3.42705
  in kB       2.55515     3.00846     2.84243    -0.66417     0.27476     1.07609
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.69 kB
  Total+kin.     4.592       4.859       4.612      -0.644       0.267       0.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20153394 eV

  energy  without entropy=     -460.94458231  energy(sigma->0) =     -461.07305812
 
 d Force = 0.1868241E-01[ 0.227E-02, 0.351E-01]  d Energy = 0.1867325E-01 0.916E-05
 d Force = 0.3218652E-01[-0.283E-02, 0.672E-01]  d Ewald  = 0.3219529E-01-0.877E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.201534  see above
  kinetic energy EKIN   =         9.014009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.06 K)
  nose potential ES     =        -9.159282
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346806 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3751: real time    0.5910
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        802.70        797.46

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    6.1131: real time    6.8788


--------------------------------------- Iteration   2948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5914: real time    1.5918
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7668: real time    1.8093

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2181714E-01  (-0.1089505E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625913 magnetization 

  free energy =  -0.461223351015E+03  energy without entropy=  -0.460965334293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1359: real time    0.1530
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0693: real time    1.0696
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2971: real time    1.3196

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8970161E-05  (-0.8950500E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5860
  0.5860

  free energy =  -0.461223359985E+03  energy without entropy=  -0.460965338722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9068: real time    0.9070
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0171: real time    1.0472

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.6833579E-07  (-0.1472761E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0625835 magnetization 

  free energy =  -0.461223360054E+03  energy without entropy=  -0.460965341201E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3336: real time    0.3342
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.25347  -626.83019  -625.11588    -0.58975    -0.19625     2.12680
  Hartree     4.20888     3.70675     7.16391     0.55450    -0.50371    -0.30277
  E(xc)    -439.54947  -439.53941  -439.59530     0.01433    -0.02224    -0.00473
  Local      23.97918    24.82698    17.30906    -1.40659     0.89531     1.17348
  n-local   377.37548   377.37548   377.37548     0.00000     0.00000     0.00000
  augment    17.16010    17.16010    17.16010     0.00000     0.00000     0.00000
  Kinetic   621.04421   620.84082   622.67585    -0.80918     0.67909     0.44698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05341     9.62904     9.06172    -2.23670     0.85220     3.43976
  in kB       2.52877     3.02351     2.84537    -0.70232     0.26759     1.08008
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.69 kB
  Total+kin.     4.585       4.876       4.606      -0.664       0.261       0.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22336005 eV

  energy  without entropy=     -460.96534120  energy(sigma->0) =     -461.09435063
 
 d Force = 0.2183421E-01[ 0.531E-02, 0.384E-01]  d Energy = 0.2182612E-01 0.809E-05
 d Force = 0.3843179E-01[ 0.327E-02, 0.736E-01]  d Ewald  = 0.3844032E-01-0.853E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.223360  see above
  kinetic energy EKIN   =         9.042424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.94 K)
  nose potential ES     =        -9.166514
  nose kinetic   EPS    =         0.000459
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346991 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3736: real time    0.5755
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        802.66        797.38

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0668: real time    6.4749


--------------------------------------- Iteration   2949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5728: real time    1.5733
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7479: real time    1.7882

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2456733E-01  (-0.1097932E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625594 magnetization 

  free energy =  -0.461247927313E+03  energy without entropy=  -0.460988897978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0714: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2861

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8196469E-05  (-0.8189268E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7240
  0.7240

  free energy =  -0.461247935509E+03  energy without entropy=  -0.460988909060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9005: real time    0.9007
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0271: real time    1.0465

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.7774270E-07  (-0.1367822E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625515 magnetization 

  free energy =  -0.461247935587E+03  energy without entropy=  -0.460988906954E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2958: real time    0.2961
    FORHAR:  cpu time    0.2277: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.19791  -626.73447  -625.31121    -0.57973    -0.19772     2.11425
  Hartree     4.23489     3.73972     7.08181     0.60724    -0.50581    -0.32533
  E(xc)    -439.54237  -439.54385  -439.59461     0.01311    -0.02112    -0.00577
  Local      23.92022    24.72719    17.52507    -1.57798     0.91033     1.19555
  n-local   377.36975   377.36975   377.36975     0.00000     0.00000     0.00000
  augment    17.15989    17.15989    17.15989     0.00000     0.00000     0.00000
  Kinetic   620.93519   620.86083   622.74575    -0.81558     0.64091     0.46360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.96816     9.66757     9.06497    -2.35294     0.82659     3.44229
  in kB       2.50200     3.03561     2.84640    -0.73882     0.25955     1.08088
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.69 kB
  Total+kin.     4.581       4.893       4.603      -0.683       0.255       0.897


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24793559 eV

  energy  without entropy=     -460.98890695  energy(sigma->0) =     -461.11842127
 
 d Force = 0.2457649E-01[ 0.794E-02, 0.412E-01]  d Energy = 0.2457553E-01 0.956E-06
 d Force = 0.4405320E-01[ 0.867E-02, 0.794E-01]  d Ewald  = 0.4406090E-01-0.770E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.247936  see above
  kinetic energy EKIN   =         9.087717
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.35 K)
  nose potential ES     =        -9.188883
  nose kinetic   EPS    =         0.001810
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347292 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5560
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        802.62        797.66

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0254: real time    6.3939


--------------------------------------- Iteration   2950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6149: real time    1.6151
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7903: real time    1.8306

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2687225E-01  (-0.1205274E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0625198 magnetization 

  free energy =  -0.461274807755E+03  energy without entropy=  -0.461014830739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.1164: real time    1.1166
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3040: real time    1.3246

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1029691E-04  (-0.1027621E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0625032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.6495

  free energy =  -0.461274818052E+03  energy without entropy=  -0.461014839112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1100
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0061: real time    1.0066
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1260: real time    1.1463

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.7413018E-07  (-0.1775031E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0625032 magnetization 

  free energy =  -0.461274818126E+03  energy without entropy=  -0.461014841083E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2961: real time    0.2963
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.14965  -626.64072  -625.50211    -0.57361    -0.20159     2.09896
  Hartree     4.25902     3.77658     6.99662     0.65678    -0.50627    -0.34766
  E(xc)    -439.53423  -439.54897  -439.59230     0.01196    -0.01998    -0.00696
  Local      23.86725    24.62009    17.75011    -1.73785     0.92056     1.21180
  n-local   377.36030   377.36030   377.36030     0.00000     0.00000     0.00000
  augment    17.15954    17.15954    17.15954     0.00000     0.00000     0.00000
  Kinetic   620.83181   620.88246   622.80146    -0.82042     0.60535     0.47855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.88254     9.69779     9.06212    -2.46315     0.79808     3.43468
  in kB       2.47511     3.04510     2.84550    -0.77343     0.25060     1.07849
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.70 kB
  Total+kin.     4.580       4.911       4.601      -0.701       0.249       0.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27481813 eV

  energy  without entropy=     -461.01484108  energy(sigma->0) =     -461.14482960
 
 d Force = 0.2688061E-01[ 0.101E-01, 0.436E-01]  d Energy = 0.2688254E-01-0.193E-05
 d Force = 0.4888600E-01[ 0.132E-01, 0.846E-01]  d Ewald  = 0.4889331E-01-0.731E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2196


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.274818  see above
  kinetic energy EKIN   =         9.148580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.24 K)
  nose potential ES     =        -9.225271
  nose kinetic   EPS    =         0.003814
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347695 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5726
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        801.68        798.01

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.2082: real time    6.6035


--------------------------------------- Iteration   2951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5783: real time    1.5787
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7542: real time    1.7923

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2864232E-01  (-0.1160125E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624563 magnetization 

  free energy =  -0.461303460373E+03  energy without entropy=  -0.461042592906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0728: real time    1.0732
       DOS:  cpu time    0.0024: real time    0.0040
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2886

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8124891E-05  (-0.8096697E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749

  free energy =  -0.461303468498E+03  energy without entropy=  -0.461042604431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1196
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.9406: real time    0.9412
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0695: real time    1.0892

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7119206E-07  (-0.1405318E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0624379 magnetization 

  free energy =  -0.461303468569E+03  energy without entropy=  -0.461042601776E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.10913  -626.54898  -625.68716    -0.57114    -0.20822     2.08126
  Hartree     4.28230     3.81460     6.90824     0.70267    -0.50485    -0.36983
  E(xc)    -439.52569  -439.55376  -439.58826     0.01088    -0.01887    -0.00824
  Local      23.81911    24.50875    17.98310    -1.88464     0.92558     1.22249
  n-local   377.35044   377.35044   377.35044     0.00000     0.00000     0.00000
  augment    17.15904    17.15904    17.15904     0.00000     0.00000     0.00000
  Kinetic   620.73663   620.90538   622.84159    -0.82417     0.57251     0.49162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.80121     9.72398     9.05550    -2.56640     0.76615     3.41730
  in kB       2.44958     3.05332     2.84342    -0.80585     0.24057     1.07303
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.71 kB
  Total+kin.     4.584       4.931       4.601      -0.718       0.243       0.888


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30346857 eV

  energy  without entropy=     -461.04260178  energy(sigma->0) =     -461.17303517
 
 d Force = 0.2864576E-01[ 0.117E-01, 0.456E-01]  d Energy = 0.2865044E-01-0.469E-05
 d Force = 0.5278025E-01[ 0.168E-01, 0.888E-01]  d Ewald  = 0.5278686E-01-0.662E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.303469  see above
  kinetic energy EKIN   =         9.223285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.56 K)
  nose potential ES     =        -9.274176
  nose kinetic   EPS    =         0.006171
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348188 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6403
    FEWALD:  cpu time    0.0234: real time    0.0239

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        801.41        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0772: real time    6.5574


--------------------------------------- Iteration   2952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.5522: real time    1.5526
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7275: real time    1.7725

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2979776E-01  (-0.1059638E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0623777 magnetization 

  free energy =  -0.461333266258E+03  energy without entropy=  -0.461071569618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0714: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2900

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7964391E-05  (-0.7939558E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0623582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473

  free energy =  -0.461333274222E+03  energy without entropy=  -0.461071576379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8931: real time    0.8934
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0188: real time    1.0336

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5969196E-07  (-0.1412925E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0623582 magnetization 

  free energy =  -0.461333274282E+03  energy without entropy=  -0.461071577549E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2965: real time    0.2970
    FORHAR:  cpu time    0.2279: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.07669  -626.45918  -625.86502    -0.57202    -0.21791     2.06145
  Hartree     4.30377     3.85595     6.81774     0.74464    -0.50178    -0.39164
  E(xc)    -439.51729  -439.55735  -439.58274     0.00993    -0.01788    -0.00954
  Local      23.77675    24.39109    18.22163    -2.01692     0.92552     1.22775
  n-local   377.33346   377.33346   377.33346     0.00000     0.00000     0.00000
  augment    17.15844    17.15844    17.15844     0.00000     0.00000     0.00000
  Kinetic   620.65113   620.92992   622.86562    -0.82758     0.54273     0.50236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71807     9.74084     9.03763    -2.66196     0.73068     3.39040
  in kB       2.42347     3.05862     2.83781    -0.83586     0.22943     1.06458
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.71 kB
  Total+kin.     4.589       4.950       4.602      -0.734       0.236       0.881


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33327428 eV

  energy  without entropy=     -461.07157755  energy(sigma->0) =     -461.20242592
 
 d Force = 0.2980418E-01[ 0.126E-01, 0.470E-01]  d Energy = 0.2980571E-01-0.153E-05
 d Force = 0.5561083E-01[ 0.192E-01, 0.920E-01]  d Ewald  = 0.5561640E-01-0.557E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2317


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.333274  see above
  kinetic energy EKIN   =         9.309725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.25 K)
  nose potential ES     =        -9.333753
  nose kinetic   EPS    =         0.008551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348752 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6290
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        801.29        797.15

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9973: real time    6.4826


--------------------------------------- Iteration   2953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1291
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5955: real time    1.5961
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7720: real time    1.8225

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3032193E-01  (-0.1017399E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622868 magnetization 

  free energy =  -0.461363596153E+03  energy without entropy=  -0.461101127735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0709: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1005565E-04  (-0.1004920E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666

  free energy =  -0.461363606209E+03  energy without entropy=  -0.461101140214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9515: real time    0.9518
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0786: real time    1.0949

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9804580E-07  (-0.1620958E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0622660 magnetization 

  free energy =  -0.461363606307E+03  energy without entropy=  -0.461101138633E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.05253  -626.37116  -626.03447    -0.57592    -0.23092     2.03978
  Hartree     4.32433     3.89819     6.72549     0.78219    -0.49690    -0.41306
  E(xc)    -439.50948  -439.55910  -439.57628     0.00912    -0.01708    -0.01081
  Local      23.73902    24.26987    18.46396    -2.13323     0.92010     1.22792
  n-local   377.31839   377.31839   377.31839     0.00000     0.00000     0.00000
  augment    17.15771    17.15771    17.15771     0.00000     0.00000     0.00000
  Kinetic   620.57734   620.95595   622.87272    -0.83118     0.51621     0.51057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.64329     9.75836     9.01603    -2.74902     0.69141     3.35440
  in kB       2.39999     3.06412     2.83103    -0.86319     0.21710     1.05328
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.72 kB
  Total+kin.     4.598       4.971       4.604      -0.749       0.229       0.872


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36360631 eV

  energy  without entropy=     -461.10113863  energy(sigma->0) =     -461.23237247
 
 d Force = 0.3033566E-01[ 0.129E-01, 0.477E-01]  d Energy = 0.3033203E-01 0.363E-05
 d Force = 0.5728232E-01[ 0.205E-01, 0.941E-01]  d Ewald  = 0.5728674E-01-0.442E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.363606  see above
  kinetic energy EKIN   =         9.405473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.22 K)
  nose potential ES     =        -9.401871
  nose kinetic   EPS    =         0.010637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349367 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5718
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        801.52        796.84

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0927: real time    6.5019


--------------------------------------- Iteration   2954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6107: real time    1.6111
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7870: real time    1.8319

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3021524E-01  (-0.1029220E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621794 magnetization 

  free energy =  -0.461393821449E+03  energy without entropy=  -0.461130644375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0480: real time    1.0485
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2364: real time    1.2572

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1252290E-04  (-0.1250832E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  0.6324

  free energy =  -0.461393833971E+03  energy without entropy=  -0.461130654783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1063
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.9861: real time    0.9868
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0964: real time    1.1237

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1265962E-06  (-0.1972421E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621591 magnetization 

  free energy =  -0.461393834098E+03  energy without entropy=  -0.461130657140E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3334: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.03675  -626.28473  -626.19443    -0.58245    -0.24740     2.01643
  Hartree     4.34331     3.94317     6.63240     0.81506    -0.49033    -0.43397
  E(xc)    -439.50257  -439.55886  -439.56953     0.00847    -0.01649    -0.01203
  Local      23.70635    24.14351    18.70763    -2.23232     0.90944     1.22329
  n-local   377.30413   377.30413   377.30413     0.00000     0.00000     0.00000
  augment    17.15686    17.15686    17.15686     0.00000     0.00000     0.00000
  Kinetic   620.51649   620.98370   622.86296    -0.83565     0.49307     0.51595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57633     9.77629     8.98853    -2.82690     0.64828     3.30968
  in kB       2.37896     3.06975     2.82239    -0.88765     0.20356     1.03924
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.74 kB
  Total+kin.     4.610       4.994       4.607      -0.762       0.222       0.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39383410 eV

  energy  without entropy=     -461.13065714  energy(sigma->0) =     -461.26224562
 
 d Force = 0.3019633E-01[ 0.126E-01, 0.478E-01]  d Energy = 0.3022779E-01-0.315E-04
 d Force = 0.5773332E-01[ 0.205E-01, 0.950E-01]  d Ewald  = 0.5773706E-01-0.374E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.393834  see above
  kinetic energy EKIN   =         9.507785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.40 K)
  nose potential ES     =        -9.476164
  nose kinetic   EPS    =         0.012158
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350056 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5690
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        801.21        796.91

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1069: real time    6.4987


--------------------------------------- Iteration   2955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5161: real time    1.5170
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6924: real time    1.7335

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.2937705E-01  (-0.9056238E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620641 magnetization 

  free energy =  -0.461423211023E+03  energy without entropy=  -0.461159387781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0831: real time    1.0835
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2739: real time    1.2934

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6006685E-05  (-0.5981606E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7171
  0.7171

  free energy =  -0.461423217029E+03  energy without entropy=  -0.461159395888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1107
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8539: real time    0.8542
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9779: real time    0.9935

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.5109587E-07  (-0.1120909E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620495 magnetization 

  free energy =  -0.461423217080E+03  energy without entropy=  -0.461159394786E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.02930  -626.19961  -626.34393    -0.59118    -0.26745     1.99153
  Hartree     4.36178     3.98841     6.53897     0.84292    -0.48210    -0.45446
  E(xc)    -439.49680  -439.55679  -439.56308     0.00798    -0.01609    -0.01319
  Local      23.67726    24.01490    18.95070    -2.31321     0.89349     1.21449
  n-local   377.28615   377.28615   377.28615     0.00000     0.00000     0.00000
  augment    17.15598    17.15598    17.15598     0.00000     0.00000     0.00000
  Kinetic   620.47033   621.01319   622.83615    -0.84144     0.47352     0.51837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.51389     9.79075     8.94946    -2.89493     0.60137     3.25674
  in kB       2.35936     3.07429     2.81013    -0.90901     0.18883     1.02261
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.75 kB
  Total+kin.     4.624       5.017       4.609      -0.774       0.213       0.850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42321708 eV

  energy  without entropy=     -461.15939479  energy(sigma->0) =     -461.29130593
 
 d Force = 0.2937736E-01[ 0.115E-01, 0.472E-01]  d Energy = 0.2938298E-01-0.562E-05
 d Force = 0.5693327E-01[ 0.192E-01, 0.947E-01]  d Ewald  = 0.5693574E-01-0.247E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.423217  see above
  kinetic energy EKIN   =         9.613667
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.69 K)
  nose potential ES     =        -9.554110
  nose kinetic   EPS    =         0.012920
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350740 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5953
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        801.33        796.60

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9280: real time    6.3395


--------------------------------------- Iteration   2956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6079: real time    1.6084
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7844: real time    1.8245

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2786654E-01  (-0.1012542E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619603 magnetization 

  free energy =  -0.461451083574E+03  energy without entropy=  -0.461186685853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1210
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0838: real time    1.0841
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2742: real time    1.3009

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1130119E-04  (-0.1127197E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  0.6937

  free energy =  -0.461451094875E+03  energy without entropy=  -0.461186696475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1099
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9681: real time    0.9684
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0910: real time    1.1065

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.9129599E-07  (-0.1861513E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619436 magnetization 

  free energy =  -0.461451094966E+03  energy without entropy=  -0.461186697016E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.03004  -626.11550  -626.48218    -0.60162    -0.29108     1.96510
  Hartree     4.37907     4.03598     6.44618     0.86567    -0.47227    -0.47439
  E(xc)    -439.49230  -439.55337  -439.55733     0.00769    -0.01585    -0.01432
  Local      23.65207    23.88244    19.19059    -2.37519     0.87238     1.20196
  n-local   377.26972   377.26972   377.26972     0.00000     0.00000     0.00000
  augment    17.15510    17.15510    17.15510     0.00000     0.00000     0.00000
  Kinetic   620.43958   621.04459   622.79324    -0.84909     0.45771     0.51758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46170     9.80748     8.90383    -2.95254     0.55090     3.19593
  in kB       2.34297     3.07954     2.79580    -0.92710     0.17298     1.00352
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.76 kB
  Total+kin.     4.640       5.042       4.610      -0.784       0.205       0.837


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45109497 eV

  energy  without entropy=     -461.18669702  energy(sigma->0) =     -461.31889599
 
 d Force = 0.2785561E-01[ 0.974E-02, 0.460E-01]  d Energy = 0.2787789E-01-0.223E-04
 d Force = 0.5487504E-01[ 0.167E-01, 0.930E-01]  d Ewald  = 0.5487637E-01-0.133E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.451095  see above
  kinetic energy EKIN   =         9.719918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.99 K)
  nose potential ES     =        -9.633095
  nose kinetic   EPS    =         0.012833
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351439 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5809
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        801.21        795.27

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1376: real time    6.5350


--------------------------------------- Iteration   2957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5898: real time    1.5902
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7661: real time    1.8077

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2568274E-01  (-0.9754035E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618670 magnetization 

  free energy =  -0.461476777616E+03  energy without entropy=  -0.461211880010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1169
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0479: real time    1.0484
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2244: real time    1.2591

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7386418E-05  (-0.7359215E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  0.7563

  free energy =  -0.461476785002E+03  energy without entropy=  -0.461211889631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1233
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9280: real time    0.9282
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0518: real time    1.0800

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3708192E-07  (-0.1238366E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0618508 magnetization 

  free energy =  -0.461476785039E+03  energy without entropy=  -0.461211888207E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.03870  -626.03209  -626.60852    -0.61328    -0.31819     1.93710
  Hartree     4.39575     4.08331     6.35470     0.88305    -0.46078    -0.49389
  E(xc)    -439.48910  -439.54909  -439.55242     0.00765    -0.01575    -0.01543
  Local      23.62997    23.74945    19.42491    -2.41778     0.84611     1.18650
  n-local   377.24552   377.24552   377.24552     0.00000     0.00000     0.00000
  augment    17.15431    17.15431    17.15431     0.00000     0.00000     0.00000
  Kinetic   620.42516   621.07714   622.73505    -0.85871     0.44556     0.51354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41142     9.81706     8.84206    -2.99907     0.49695     3.12781
  in kB       2.32718     3.08255     2.77640    -0.94171     0.15604     0.98213
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.78 kB
  Total+kin.     4.656       5.063       4.607      -0.793       0.195       0.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47678504 eV

  energy  without entropy=     -461.21188821  energy(sigma->0) =     -461.34433662
 
 d Force = 0.2569572E-01[ 0.739E-02, 0.440E-01]  d Energy = 0.2569007E-01 0.565E-05
 d Force = 0.5160424E-01[ 0.130E-01, 0.902E-01]  d Ewald  = 0.5160449E-01-0.242E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2273


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.476785  see above
  kinetic energy EKIN   =         9.823279
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.20 K)
  nose potential ES     =        -9.710497
  nose kinetic   EPS    =         0.011914
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352089 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5834
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        800.94        795.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0353: real time    6.4795


--------------------------------------- Iteration   2958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1221
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5516: real time    1.5521
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7274: real time    1.7711

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2298886E-01  (-0.9272796E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0617882 magnetization 

  free energy =  -0.461499773865E+03  energy without entropy=  -0.461234467276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0817: real time    1.0820
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2736: real time    1.2964

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6674056E-05  (-0.6663233E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0617686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.461499780539E+03  energy without entropy=  -0.461234470076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1237
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9118: real time    0.9119
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0396: real time    1.0644

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4821686E-07  (-0.1252933E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0617686 magnetization 

  free energy =  -0.461499780587E+03  energy without entropy=  -0.461234471812E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2956: real time    0.2959
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.05492  -625.94908  -626.72253    -0.62561    -0.34861     1.90740
  Hartree     4.41139     4.13243     6.26533     0.89495    -0.44788    -0.51294
  E(xc)    -439.48711  -439.54437  -439.54824     0.00789    -0.01575    -0.01655
  Local      23.61102    23.61446    19.65127    -2.44071     0.81517     1.16878
  n-local   377.23040   377.23040   377.23040     0.00000     0.00000     0.00000
  augment    17.15362    17.15362    17.15362     0.00000     0.00000     0.00000
  Kinetic   620.42739   621.11089   622.66277    -0.87051     0.43700     0.50623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38030     9.83685     8.78112    -3.03398     0.43993     3.05292
  in kB       2.31741     3.08876     2.75727    -0.95267     0.13814     0.95862
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.79 kB
  Total+kin.     4.675       5.087       4.605      -0.800       0.185       0.807


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49978059 eV

  energy  without entropy=     -461.23447181  energy(sigma->0) =     -461.36712620
 
 d Force = 0.2297900E-01[ 0.448E-02, 0.415E-01]  d Energy = 0.2299555E-01-0.165E-04
 d Force = 0.4720619E-01[ 0.821E-02, 0.862E-01]  d Ewald  = 0.4720540E-01 0.788E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2388


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.499781  see above
  kinetic energy EKIN   =         9.920538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.23 K)
  nose potential ES     =        -9.783767
  nose kinetic   EPS    =         0.010288
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352721 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5809
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        801.68        795.78

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0270: real time    6.4726


--------------------------------------- Iteration   2959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5259: real time    1.5262
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7011: real time    1.7432

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1976384E-01  (-0.8409002E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0617151 magnetization 

  free energy =  -0.461519544376E+03  energy without entropy=  -0.461253918759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0572: real time    1.0576
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5977101E-05  (-0.5972868E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0617018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7324
  0.7324

  free energy =  -0.461519550353E+03  energy without entropy=  -0.461253926227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0276
     EDDAV:  cpu time    0.8819: real time    0.8821
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0006: real time    1.0291

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6264645E-07  (-0.1094824E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0617018 magnetization 

  free energy =  -0.461519550416E+03  energy without entropy=  -0.461253925243E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.07823  -625.86617  -626.82391    -0.63805    -0.38207     1.87581
  Hartree     4.42669     4.18092     6.17849     0.90124    -0.43359    -0.53176
  E(xc)    -439.48621  -439.53950  -439.54456     0.00839    -0.01582    -0.01765
  Local      23.59421    23.48069    19.86763    -2.44401     0.77978     1.14969
  n-local   377.22129   377.22129   377.22129     0.00000     0.00000     0.00000
  augment    17.15305    17.15305    17.15305     0.00000     0.00000     0.00000
  Kinetic   620.44661   621.14501   622.57797    -0.88434     0.43199     0.49583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36593     9.86379     8.71846    -3.05677     0.38029     2.97192
  in kB       2.31290     3.09723     2.73759    -0.95982     0.11941     0.93318
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.80 kB
  Total+kin.     4.696       5.112       4.602      -0.806       0.175       0.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51955042 eV

  energy  without entropy=     -461.25392524  energy(sigma->0) =     -461.38673783
 
 d Force = 0.1977927E-01[ 0.116E-02, 0.384E-01]  d Energy = 0.1976983E-01 0.944E-05
 d Force = 0.4177818E-01[ 0.243E-02, 0.811E-01]  d Ewald  = 0.4177642E-01 0.175E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2214


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.519550  see above
  kinetic energy EKIN   =        10.008616
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.96 K)
  nose potential ES     =        -9.850504
  nose kinetic   EPS    =         0.008171
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353267 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.6052
    FEWALD:  cpu time    0.0233: real time    0.0273

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        802.23        795.23

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9365: real time    6.3986


--------------------------------------- Iteration   2960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1231
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5507: real time    1.5512
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7265: real time    1.7698

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1620039E-01  (-0.8327786E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616591 magnetization 

  free energy =  -0.461535750744E+03  energy without entropy=  -0.461269910538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7175255E-05  (-0.7169338E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6917
  0.6917

  free energy =  -0.461535757919E+03  energy without entropy=  -0.461269917605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1146
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.9292: real time    0.9295
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0548: real time    1.0742

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5766424E-07  (-0.1378094E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616430 magnetization 

  free energy =  -0.461535757976E+03  energy without entropy=  -0.461269918352E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0698: real time    0.0698
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3325: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2281
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.10804  -625.78314  -626.91260    -0.65005    -0.41821     1.84206
  Hartree     4.44112     4.23042     6.09518     0.90197    -0.41803    -0.55007
  E(xc)    -439.48622  -439.53472  -439.54119     0.00913    -0.01591    -0.01865
  Local      23.57969    23.34723    20.07153    -2.42805     0.74038     1.12963
  n-local   377.20659   377.20659   377.20659     0.00000     0.00000     0.00000
  augment    17.15254    17.15254    17.15254     0.00000     0.00000     0.00000
  Kinetic   620.48253   621.17894   622.48236    -0.90007     0.43006     0.48232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.35673     9.88636     8.64291    -3.06707     0.31830     2.88529
  in kB       2.31001     3.10431     2.71387    -0.96306     0.09995     0.90598
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.81 kB
  Total+kin.     4.714       5.133       4.595      -0.810       0.164       0.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53575798 eV

  energy  without entropy=     -461.26991835  energy(sigma->0) =     -461.40283816
 
 d Force = 0.1620073E-01[-0.253E-02, 0.349E-01]  d Energy = 0.1620756E-01-0.683E-05
 d Force = 0.3546199E-01[-0.417E-02, 0.751E-01]  d Ewald  = 0.3545931E-01 0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2198


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.535758  see above
  kinetic energy EKIN   =        10.084702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.33 K)
  nose potential ES     =        -9.908537
  nose kinetic   EPS    =         0.005841
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353752 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.6412
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        802.38        794.88

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0260: real time    6.5023


--------------------------------------- Iteration   2961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5614: real time    1.5617
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7382: real time    1.7762

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1223494E-01  (-0.8950969E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0616100 magnetization 

  free energy =  -0.461547992862E+03  energy without entropy=  -0.461282046080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1267
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0821: real time    1.0826
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2759: real time    1.3040

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9105948E-05  (-0.9076413E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.461548001968E+03  energy without entropy=  -0.461282056368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1127
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9274: real time    0.9275
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0522: real time    1.0684

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8363395E-07  (-0.1659499E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615969 magnetization 

  free energy =  -0.461548002051E+03  energy without entropy=  -0.461282055091E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.14369  -625.69983  -626.98869    -0.66102    -0.45657     1.80581
  Hartree     4.45519     4.27878     6.01561     0.89716    -0.40115    -0.56810
  E(xc)    -439.48694  -439.53037  -439.53804     0.01010    -0.01606    -0.01948
  Local      23.56661    23.21715    20.26142    -2.39355     0.69721     1.10957
  n-local   377.20015   377.20015   377.20015     0.00000     0.00000     0.00000
  augment    17.15216    17.15216    17.15216     0.00000     0.00000     0.00000
  Kinetic   620.53489   621.21175   622.37785    -0.91718     0.43080     0.46600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36688     9.91830     8.56897    -3.06449     0.25423     2.79380
  in kB       2.31320     3.11434     2.69065    -0.96225     0.07983     0.87725
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.83 kB
  Total+kin.     4.734       5.155       4.587      -0.812       0.152       0.755


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54800205 eV

  energy  without entropy=     -461.28205509  energy(sigma->0) =     -461.41502857
 
 d Force = 0.1223614E-01[-0.666E-02, 0.311E-01]  d Energy = 0.1224407E-01-0.793E-05
 d Force = 0.2843605E-01[-0.114E-01, 0.683E-01]  d Ewald  = 0.2843225E-01 0.380E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.548002  see above
  kinetic energy EKIN   =        10.146247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.24 K)
  nose potential ES     =        -9.955988
  nose kinetic   EPS    =         0.003599
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354144 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.6692
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        803.12        795.66

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0670: real time    6.5568


--------------------------------------- Iteration   2962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1199
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5809: real time    1.5812
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7574: real time    1.7989

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.7964431E-02  (-0.9502812E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0615770 magnetization 

  free energy =  -0.461555966399E+03  energy without entropy=  -0.461290024360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0701: real time    1.0705
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1026857E-04  (-0.1026891E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0615681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7402
  0.7402

  free energy =  -0.461555976668E+03  energy without entropy=  -0.461290030459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1152
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0080: real time    1.0085
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1329: real time    1.1525

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1048597E-06  (-0.1664387E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0615681 magnetization 

  free energy =  -0.461555976772E+03  energy without entropy=  -0.461290032676E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3340: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.18446  -625.61615  -627.05249    -0.67043    -0.49664     1.76670
  Hartree     4.46842     4.32766     5.94077     0.88695    -0.38313    -0.58595
  E(xc)    -439.48813  -439.52691  -439.53516     0.01129    -0.01627    -0.02014
  Local      23.55509    23.08963    20.43526    -2.34142     0.65090     1.09028
  n-local   377.19316   377.19316   377.19316     0.00000     0.00000     0.00000
  augment    17.15195    17.15195    17.15195     0.00000     0.00000     0.00000
  Kinetic   620.60303   621.24319   622.26611    -0.93521     0.43359     0.44715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38757     9.95102     8.48811    -3.04881     0.18846     2.69804
  in kB       2.31969     3.12462     2.66526    -0.95733     0.05917     0.84718
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.83 kB
  Total+kin.     4.752       5.173       4.575      -0.812       0.140       0.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55597677 eV

  energy  without entropy=     -461.29003268  energy(sigma->0) =     -461.42300472
 
 d Force = 0.7996541E-02[-0.109E-01, 0.269E-01]  d Energy = 0.7974721E-02 0.218E-04
 d Force = 0.2090967E-01[-0.191E-01, 0.609E-01]  d Ewald  = 0.2090510E-01 0.458E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2329


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.555977  see above
  kinetic energy EKIN   =        10.191180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.63 K)
  nose potential ES     =        -9.991339
  nose kinetic   EPS    =         0.001735
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354400 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6190
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        802.77        795.98

    ORTHCH:  cpu time    0.1009: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1432: real time    6.6069


--------------------------------------- Iteration   2963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1231
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5696: real time    1.5700
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7459: real time    1.7897

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3582380E-02  (-0.9437163E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0615634 magnetization 

  free energy =  -0.461559559047E+03  energy without entropy=  -0.461293727317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1212
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0690: real time    1.0693
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0603
    MIXING:  cpu time    0.0065: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2867

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8870558E-05  (-0.8844413E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0615541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  0.6324

  free energy =  -0.461559567918E+03  energy without entropy=  -0.461293734515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0628: real time    1.0632
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1912: real time    1.2111

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5309175E-07  (-0.1593698E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0615541 magnetization 

  free energy =  -0.461559567971E+03  energy without entropy=  -0.461293734986E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.22958  -625.53212  -627.10448    -0.67775    -0.53782     1.72429
  Hartree     4.48137     4.37468     5.87052     0.87147    -0.36415    -0.60368
  E(xc)    -439.48960  -439.52483  -439.53266     0.01267    -0.01660    -0.02068
  Local      23.54424    22.96789    20.59240    -2.27286     0.60202     1.07245
  n-local   377.18837   377.18837   377.18837     0.00000     0.00000     0.00000
  augment    17.15187    17.15187    17.15187     0.00000     0.00000     0.00000
  Kinetic   620.68613   621.27231   622.14908    -0.95337     0.43801     0.42621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42131     9.98668     8.40359    -3.01984     0.12145     2.59860
  in kB       2.33029     3.13581     2.63872    -0.94823     0.03814     0.81596
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.84 kB
  Total+kin.     4.769       5.189       4.561      -0.810       0.127       0.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55956797 eV

  energy  without entropy=     -461.29373499  energy(sigma->0) =     -461.42665148
 
 d Force = 0.3601951E-02[-0.154E-01, 0.226E-01]  d Energy = 0.3591198E-02 0.108E-04
 d Force = 0.1308582E-01[-0.270E-01, 0.532E-01]  d Ewald  = 0.1308102E-01 0.480E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.559568  see above
  kinetic energy EKIN   =        10.218010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.47 K)
  nose potential ES     =       -10.013481
  nose kinetic   EPS    =         0.000486
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354554 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5800
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        803.09        795.86

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1907: real time    6.6013


--------------------------------------- Iteration   2964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5238: real time    1.5243
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6999: real time    1.7384

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.8180892E-03  (-0.9732140E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615554 magnetization 

  free energy =  -0.461558749829E+03  energy without entropy=  -0.461293136097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1037: real time    0.1236
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0703: real time    1.0705
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2674: real time    1.2881

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6807350E-05  (-0.6808376E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632

  free energy =  -0.461558756636E+03  energy without entropy=  -0.461293139917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    0.8706: real time    0.8708
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9865: real time    1.0142

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6249411E-07  (-0.1260412E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615459 magnetization 

  free energy =  -0.461558756698E+03  energy without entropy=  -0.461293142769E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.27825  -625.44782  -627.14530    -0.68250    -0.57948     1.67815
  Hartree     4.49353     4.42144     5.80579     0.85098    -0.34421    -0.62134
  E(xc)    -439.49129  -439.52457  -439.53067     0.01419    -0.01704    -0.02117
  Local      23.53438    22.85101    20.73127    -2.18929     0.55101     1.05679
  n-local   377.18693   377.18693   377.18693     0.00000     0.00000     0.00000
  augment    17.15183    17.15183    17.15183     0.00000     0.00000     0.00000
  Kinetic   620.78284   621.29904   622.02819    -0.97118     0.44329     0.40353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46849    10.02638     8.31655    -2.97779     0.05356     2.49596
  in kB       2.34510     3.14828     2.61139    -0.93503     0.01682     0.78373
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.84 kB
  Total+kin.     4.784       5.203       4.543      -0.805       0.113       0.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55875670 eV

  energy  without entropy=     -461.29314277  energy(sigma->0) =     -461.42594973
 
 d Force =-0.8402167E-03[-0.198E-01, 0.181E-01]  d Energy =-0.8112724E-03-0.289E-04
 d Force = 0.5195694E-02[-0.349E-01, 0.453E-01]  d Ewald  = 0.5190503E-02 0.519E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.558757  see above
  kinetic energy EKIN   =        10.225881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.71 K)
  nose potential ES     =       -10.021754
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354626 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5655
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        803.28        795.66

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9382: real time    6.3188


--------------------------------------- Iteration   2965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5956: real time    1.5960
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7708: real time    1.8097

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.5235348E-02  (-0.1208229E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0615483 magnetization 

  free energy =  -0.461553521288E+03  energy without entropy=  -0.461288222459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0708: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2842

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1194998E-04  (-0.1192178E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0615492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960

  free energy =  -0.461553533238E+03  energy without entropy=  -0.461288235743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9834: real time    0.9839
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1104: real time    1.1239

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8944426E-07  (-0.2045180E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0615492 magnetization 

  free energy =  -0.461553533327E+03  energy without entropy=  -0.461288234798E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.32963  -625.36343  -627.17577    -0.68425    -0.62094     1.62783
  Hartree     4.50520     4.46608     5.74607     0.82574    -0.32343    -0.63899
  E(xc)    -439.49328  -439.52638  -439.52915     0.01575    -0.01751    -0.02164
  Local      23.52513    22.74155    20.85211    -2.09230     0.49838     1.04390
  n-local   377.18814   377.18814   377.18814     0.00000     0.00000     0.00000
  augment    17.15187    17.15187    17.15187     0.00000     0.00000     0.00000
  Kinetic   620.89162   621.32295   621.90527    -0.98781     0.44874     0.37958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.52755    10.06928     8.22704    -2.92287    -0.01476     2.39069
  in kB       2.36365     3.16175     2.58329    -0.91778    -0.00464     0.75068
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.84 kB
  Total+kin.     4.796       5.215       4.522      -0.799       0.099       0.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55353333 eV

  energy  without entropy=     -461.28823480  energy(sigma->0) =     -461.42088406
 
 d Force =-0.5211204E-02[-0.242E-01, 0.137E-01]  d Energy =-0.5223371E-02 0.122E-04
 d Force =-0.2530509E-02[-0.425E-01, 0.374E-01]  d Ewald  =-0.2535962E-02 0.545E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.553533  see above
  kinetic energy EKIN   =        10.214620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.36 K)
  nose potential ES     =       -10.015963
  nose kinetic   EPS    =         0.000338
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354538 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5985
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        803.32        794.92

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1154: real time    6.5518


--------------------------------------- Iteration   2966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6040: real time    1.6052
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7802: real time    1.8241

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.9442822E-02  (-0.1313692E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0615593 magnetization 

  free energy =  -0.461544090415E+03  energy without entropy=  -0.461279196359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.2968
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.1307: real time    1.1312
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3659: real time    1.5220

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.9618378E-05  (-0.9609976E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0615602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492

  free energy =  -0.461544100034E+03  energy without entropy=  -0.461279202292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1050: real time    0.1285
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0410: real time    1.0414
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1745: real time    1.1990

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7457675E-07  (-0.1557566E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0615602 magnetization 

  free energy =  -0.461544100108E+03  energy without entropy=  -0.461279205159E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1232: real time    0.1232
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.38290  -625.27922  -627.19684    -0.68262    -0.66150     1.57291
  Hartree     4.51610     4.50954     5.69219     0.79604    -0.30190    -0.65657
  E(xc)    -439.49594  -439.53034  -439.52799     0.01729    -0.01792    -0.02205
  Local      23.51677    22.63911    20.95404    -1.98350     0.44461     1.03424
  n-local   377.18554   377.18554   377.18554     0.00000     0.00000     0.00000
  augment    17.15194    17.15194    17.15194     0.00000     0.00000     0.00000
  Kinetic   621.01067   621.34388   621.78181    -1.00283     0.45372     0.35472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59069    10.10897     8.12920    -2.85563    -0.08299     2.28325
  in kB       2.38347     3.17421     2.55257    -0.89667    -0.02606     0.71694
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.84 kB
  Total+kin.     4.804       5.221       4.496      -0.790       0.084       0.654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54410011 eV

  energy  without entropy=     -461.27920516  energy(sigma->0) =     -461.41165263
 
 d Force =-0.9451149E-02[-0.283E-01, 0.944E-02]  d Energy =-0.9433219E-02-0.179E-04
 d Force =-0.9867148E-02[-0.497E-01, 0.299E-01]  d Ewald  =-0.9872457E-02 0.531E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2350


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.544100  see above
  kinetic energy EKIN   =        10.184693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.43 K)
  nose potential ES     =        -9.996385
  nose kinetic   EPS    =         0.001431
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354361 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.6166
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        803.87        794.57

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.3072: real time    6.9167


--------------------------------------- Iteration   2967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1309
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5519: real time    1.5523
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7277: real time    1.7790

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1339358E-01  (-0.1290762E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615764 magnetization 

  free energy =  -0.461530706457E+03  energy without entropy=  -0.461266288350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1202
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0715: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2878

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7339221E-05  (-0.7321694E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355

  free energy =  -0.461530713797E+03  energy without entropy=  -0.461266296234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9395: real time    0.9398
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0672: real time    1.0869

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5477341E-07  (-0.1476407E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0615783 magnetization 

  free energy =  -0.461530713851E+03  energy without entropy=  -0.461266295822E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0593
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.43723  -625.19555  -627.20957    -0.67733    -0.70045     1.51299
  Hartree     4.52590     4.55073     5.64332     0.76234    -0.27975    -0.67430
  E(xc)    -439.49975  -439.53619  -439.52692     0.01875    -0.01824    -0.02236
  Local      23.50975    22.54519    21.03817    -1.86491     0.39010     1.02846
  n-local   377.18733   377.18733   377.18733     0.00000     0.00000     0.00000
  augment    17.15205    17.15205    17.15205     0.00000     0.00000     0.00000
  Kinetic   621.13789   621.36199   621.65898    -1.01554     0.45777     0.32947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.66446    10.15406     8.03187    -2.77670    -0.15057     2.17426
  in kB       2.40664     3.18837     2.52200    -0.87188    -0.04728     0.68272
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.83 kB
  Total+kin.     4.810       5.226       4.467      -0.778       0.068       0.632


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53071385 eV

  energy  without entropy=     -461.26629582  energy(sigma->0) =     -461.39850484
 
 d Force =-0.1338978E-01[-0.321E-01, 0.536E-02]  d Energy =-0.1338626E-01-0.352E-05
 d Force =-0.1660423E-01[-0.561E-01, 0.229E-01]  d Ewald  =-0.1660952E-01 0.529E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2140


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.530714  see above
  kinetic energy EKIN   =        10.137290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.96 K)
  nose potential ES     =        -9.963759
  nose kinetic   EPS    =         0.003123
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354060 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6056
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        803.44        794.38

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0379: real time    6.4992


--------------------------------------- Iteration   2968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1241
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.6075: real time    1.6085
       DOS:  cpu time    0.0025: real time    0.0040
    CHARGE:  cpu time    0.0596: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7835: real time    1.8305

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1695590E-01  (-0.1352078E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615966 magnetization 

  free energy =  -0.461513757898E+03  energy without entropy=  -0.461249877415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0832: real time    1.0837
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2725: real time    1.2978

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1152010E-04  (-0.1152549E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5969
  0.5969

  free energy =  -0.461513769418E+03  energy without entropy=  -0.461249884054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.9827: real time    0.9829
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1125: real time    1.1371

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1134854E-06  (-0.1938640E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615977 magnetization 

  free energy =  -0.461513769531E+03  energy without entropy=  -0.461249888326E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2278: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.49184  -625.11281  -627.21512    -0.66816    -0.73710     1.44773
  Hartree     4.53517     4.58989     5.60034     0.72498    -0.25706    -0.69211
  E(xc)    -439.50516  -439.54339  -439.52573     0.02016    -0.01848    -0.02254
  Local      23.50361    22.45989    21.10406    -1.73833     0.33520     1.02691
  n-local   377.19664   377.19664   377.19664     0.00000     0.00000     0.00000
  augment    17.15217    17.15217    17.15217     0.00000     0.00000     0.00000
  Kinetic   621.27143   621.37747   621.53782    -1.02573     0.46034     0.30409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.75053    10.20836     7.93868    -2.68708    -0.21710     2.06408
  in kB       2.43366     3.20542     2.49274    -0.84374    -0.06817     0.64812
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.83 kB
  Total+kin.     4.815       5.230       4.438      -0.764       0.053       0.609


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51376953 eV

  energy  without entropy=     -461.24988833  energy(sigma->0) =     -461.38182893
 
 d Force =-0.1696119E-01[-0.356E-01, 0.167E-02]  d Energy =-0.1694432E-01-0.169E-04
 d Force =-0.2255872E-01[-0.618E-01, 0.167E-01]  d Ewald  =-0.2256383E-01 0.511E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2375


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.513770  see above
  kinetic energy EKIN   =        10.074169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.00 K)
  nose potential ES     =        -9.919254
  nose kinetic   EPS    =         0.005180
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353675 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3823: real time    0.7884
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        803.98        794.34

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.8740: real time    7.6077


--------------------------------------- Iteration   2969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1299
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.6073: real time    1.6079
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7852: real time    1.8336

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2013252E-01  (-0.1292994E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616160 magnetization 

  free energy =  -0.461493636893E+03  energy without entropy=  -0.461230332321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1195: real time    0.4129
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.0827: real time    1.0831
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2952: real time    1.5905

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1083329E-04  (-0.1079651E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  0.6168

  free energy =  -0.461493647726E+03  energy without entropy=  -0.461230344348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3446: real time    0.3786
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9451: real time    0.9453
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.3181: real time    1.3532

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.6036680E-07  (-0.1842011E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616239 magnetization 

  free energy =  -0.461493647787E+03  energy without entropy=  -0.461230343546E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.54600  -625.03147  -627.21473    -0.65499    -0.77079     1.37685
  Hartree     4.54299     4.62657     5.56208     0.68443    -0.23384    -0.71017
  E(xc)    -439.51225  -439.55122  -439.52433     0.02155    -0.01866    -0.02263
  Local      23.49951    22.38374    21.15372    -1.60574     0.28017     1.03006
  n-local   377.20342   377.20342   377.20342     0.00000     0.00000     0.00000
  augment    17.15234    17.15234    17.15234     0.00000     0.00000     0.00000
  Kinetic   621.40900   621.39073   621.41913    -1.03298     0.46109     0.27899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.83752    10.26261     7.84014    -2.58772    -0.28204     1.95310
  in kB       2.46098     3.22246     2.46180    -0.81254    -0.08856     0.61327
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.82 kB
  Total+kin.     4.815       5.232       4.405      -0.748       0.036       0.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49364779 eV

  energy  without entropy=     -461.23034355  energy(sigma->0) =     -461.36199567
 
 d Force =-0.2014236E-01[-0.386E-01,-0.166E-02]  d Energy =-0.2012174E-01-0.206E-04
 d Force =-0.2757255E-01[-0.664E-01, 0.113E-01]  d Ewald  =-0.2757692E-01 0.436E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2202


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.493648  see above
  kinetic energy EKIN   =         9.997549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.62 K)
  nose potential ES     =        -9.864427
  nose kinetic   EPS    =         0.007319
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353207 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6483
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        803.95        794.34

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.5432: real time    7.6162


--------------------------------------- Iteration   2970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1262
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5467: real time    1.5470
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7221: real time    1.7683

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2279580E-01  (-0.1113768E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616459 magnetization 

  free energy =  -0.461470851931E+03  energy without entropy=  -0.461208149691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0714: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2688: real time    1.2849

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7334943E-05  (-0.7321276E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.461470859266E+03  energy without entropy=  -0.461208151898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9300: real time    0.9302
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0551: real time    1.0708

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5856191E-07  (-0.1274127E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0616569 magnetization 

  free energy =  -0.461470859324E+03  energy without entropy=  -0.461208156059E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.59903  -624.95201  -627.20965    -0.63778    -0.80089     1.30014
  Hartree     4.55004     4.66071     5.52913     0.64105    -0.21021    -0.72841
  E(xc)    -439.52059  -439.55889  -439.52285     0.02291    -0.01880    -0.02264
  Local      23.49676    22.31692    21.18770    -1.46884     0.22528     1.03812
  n-local   377.21054   377.21054   377.21054     0.00000     0.00000     0.00000
  augment    17.15258    17.15258    17.15258     0.00000     0.00000     0.00000
  Kinetic   621.54908   621.40225   621.30323    -1.03720     0.45972     0.25434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92789    10.32060     7.73919    -2.47986    -0.34490     1.84155
  in kB       2.48935     3.24066     2.43010    -0.77868    -0.10830     0.57825
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.81 kB
  Total+kin.     4.813       5.233       4.369      -0.729       0.020       0.562


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47085932 eV

  energy  without entropy=     -461.20815606  energy(sigma->0) =     -461.33950769
 
 d Force =-0.2277741E-01[-0.410E-01,-0.453E-02]  d Energy =-0.2278846E-01 0.111E-04
 d Force =-0.3150443E-01[-0.699E-01, 0.692E-02]  d Ewald  =-0.3150819E-01 0.376E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.470859  see above
  kinetic energy EKIN   =         9.910133
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.90 K)
  nose potential ES     =        -9.801168
  nose kinetic   EPS    =         0.009255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352640 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6156
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        804.34        793.91

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0442: real time    6.4885


--------------------------------------- Iteration   2971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1227
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5508: real time    1.5510
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7266: real time    1.7689

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2487762E-01  (-0.9730473E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616853 magnetization 

  free energy =  -0.461445981646E+03  energy without entropy=  -0.461183880958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1148
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0818: real time    1.0840
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.2938

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6776628E-05  (-0.6735113E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5728
  0.5728

  free energy =  -0.461445988422E+03  energy without entropy=  -0.461183891874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8999: real time    0.9001
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0253: real time    1.0428

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.1597027E-07  (-0.1422475E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0616943 magnetization 

  free energy =  -0.461445988438E+03  energy without entropy=  -0.461183889217E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.65032  -624.87490  -627.20120    -0.61660    -0.82682     1.21748
  Hartree     4.55525     4.69229     5.50012     0.59529    -0.18620    -0.74685
  E(xc)    -439.52934  -439.56572  -439.52165     0.02417    -0.01886    -0.02261
  Local      23.49646    22.25935    21.20878    -1.32949     0.17072     1.05126
  n-local   377.22199   377.22199   377.22199     0.00000     0.00000     0.00000
  augment    17.15286    17.15286    17.15286     0.00000     0.00000     0.00000
  Kinetic   621.68945   621.41246   621.19027    -1.03821     0.45609     0.23048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02484    10.38683     7.63968    -2.36484    -0.40507     1.72975
  in kB       2.51980     3.26146     2.39885    -0.74256    -0.12719     0.54314
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.79 kB
  Total+kin.     4.810       5.235       4.332      -0.708       0.003       0.538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44598844 eV

  energy  without entropy=     -461.18388922  energy(sigma->0) =     -461.31493883
 
 d Force =-0.2491072E-01[-0.431E-01,-0.676E-02]  d Energy =-0.2487089E-01-0.398E-04
 d Force =-0.3426724E-01[-0.723E-01, 0.372E-02]  d Ewald  =-0.3427033E-01 0.309E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2512


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.445988  see above
  kinetic energy EKIN   =         9.814819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.94 K)
  nose potential ES     =        -9.731634
  nose kinetic   EPS    =         0.010730
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352074 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5715
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        804.22        793.67

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0193: real time    6.4510


--------------------------------------- Iteration   2972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6032: real time    1.6043
       DOS:  cpu time    0.0024: real time    0.0117
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7790: real time    1.8277

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2644443E-01  (-0.9519695E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0617263 magnetization 

  free energy =  -0.461419543990E+03  energy without entropy=  -0.461158037818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0678: real time    1.0681
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1086129E-04  (-0.1086849E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0617397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  0.7467

  free energy =  -0.461419554851E+03  energy without entropy=  -0.461158046017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1222
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9836: real time    0.9838
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1107: real time    1.1353

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1026538E-06  (-0.1665237E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0617397 magnetization 

  free energy =  -0.461419554954E+03  energy without entropy=  -0.461158048849E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.69934  -624.80061  -627.19067    -0.59161    -0.84806     1.12882
  Hartree     4.55987     4.72078     5.47555     0.54759    -0.16192    -0.76537
  E(xc)    -439.53752  -439.57126  -439.52110     0.02526    -0.01880    -0.02250
  Local      23.49718    22.21155    21.21790    -1.18923     0.11664     1.06949
  n-local   377.22809   377.22809   377.22809     0.00000     0.00000     0.00000
  augment    17.15321    17.15321    17.15321     0.00000     0.00000     0.00000
  Kinetic   621.82916   621.42161   621.08047    -1.03623     0.45016     0.20738
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11916    10.45187     7.53197    -2.24421    -0.46199     1.61783
  in kB       2.54941     3.28188     2.36503    -0.70468    -0.14506     0.50800
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.78 kB
  Total+kin.     4.805       5.236       4.292      -0.686      -0.013       0.512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41955495 eV

  energy  without entropy=     -461.15804885  energy(sigma->0) =     -461.28880190
 
 d Force =-0.2645702E-01[-0.443E-01,-0.862E-02]  d Energy =-0.2643348E-01-0.235E-04
 d Force =-0.3580838E-01[-0.733E-01, 0.171E-02]  d Ewald  =-0.3581079E-01 0.241E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2307


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.419555  see above
  kinetic energy EKIN   =         9.714721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.83 K)
  nose potential ES     =        -9.658176
  nose kinetic   EPS    =         0.011551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351460 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6316
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        804.96        792.97

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1349: real time    6.6414


--------------------------------------- Iteration   2973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1254
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5991: real time    1.5995
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7750: real time    1.8199

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2736722E-01  (-0.9229393E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0617843 magnetization 

  free energy =  -0.461392187629E+03  energy without entropy=  -0.461131244239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0717: real time    1.0720
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2818

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1048893E-04  (-0.1044571E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0617907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5773
  0.5773

  free energy =  -0.461392198118E+03  energy without entropy=  -0.461131258585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1245
    SETDIJ:  cpu time    0.0266: real time    0.0271
     EDDAV:  cpu time    0.9847: real time    0.9851
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1124: real time    1.1395

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5425272E-07  (-0.1901409E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0617907 magnetization 

  free energy =  -0.461392198172E+03  energy without entropy=  -0.461131255004E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.74563  -624.72957  -627.17932    -0.56303    -0.86419     1.03423
  Hartree     4.56178     4.74699     5.45417     0.49832    -0.13747    -0.78399
  E(xc)    -439.54437  -439.57531  -439.52144     0.02611    -0.01862    -0.02230
  Local      23.50124    22.17244    21.21779    -1.04958     0.06311     1.09286
  n-local   377.23290   377.23290   377.23290     0.00000     0.00000     0.00000
  augment    17.15359    17.15359    17.15359     0.00000     0.00000     0.00000
  Kinetic   621.96614   621.43010   620.97384    -1.03120     0.44209     0.18533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.21416    10.51964     7.42003    -2.11938    -0.51507     1.50613
  in kB       2.57924     3.30316     2.32989    -0.66548    -0.16173     0.47292
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.76 kB
  Total+kin.     4.798       5.237       4.249      -0.661      -0.029       0.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39219817 eV

  energy  without entropy=     -461.13125500  energy(sigma->0) =     -461.26172659
 
 d Force =-0.2736178E-01[-0.451E-01,-0.967E-02]  d Energy =-0.2735678E-01-0.500E-05
 d Force =-0.3610495E-01[-0.732E-01, 0.954E-03]  d Ewald  =-0.3610689E-01 0.194E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.392198  see above
  kinetic energy EKIN   =         9.613034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.67 K)
  nose potential ES     =        -9.583264
  nose kinetic   EPS    =         0.011612
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350816 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6616
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        804.92        792.50

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1436: real time    6.6633


--------------------------------------- Iteration   2974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1233
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6078: real time    1.6086
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7840: real time    1.8273

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2770505E-01  (-0.7411711E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618310 magnetization 

  free energy =  -0.461364493067E+03  energy without entropy=  -0.461104072242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0275
     EDDAV:  cpu time    1.0718: real time    1.0723
       DOS:  cpu time    0.0024: real time    0.0145
    CHARGE:  cpu time    0.0581: real time    0.0744
    MIXING:  cpu time    0.0046: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.3158

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1138416E-04  (-0.1137500E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.461364504451E+03  energy without entropy=  -0.461104079470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1794
    SETDIJ:  cpu time    0.0265: real time    0.0371
     EDDAV:  cpu time    1.0217: real time    1.0220
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.1311: real time    1.2380

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.1132371E-06  (-0.1878074E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618437 magnetization 

  free energy =  -0.461364504565E+03  energy without entropy=  -0.461104082288E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3334: real time    0.3418
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.3060
    FORHAR:  cpu time    0.2268: real time    0.2400
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0059
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.78882  -624.66215  -627.16837    -0.53119    -0.87483     0.93382
  Hartree     4.56330     4.76987     5.43622     0.44790    -0.11283    -0.80285
  E(xc)    -439.54959  -439.57788  -439.52268     0.02668    -0.01831    -0.02196
  Local      23.50615    22.14291    21.20981    -0.91181     0.01010     1.12156
  n-local   377.23760   377.23760   377.23760     0.00000     0.00000     0.00000
  augment    17.15403    17.15403    17.15403     0.00000     0.00000     0.00000
  Kinetic   622.09979   621.43808   620.87019    -1.02355     0.43196     0.16432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31096    10.59095     7.30529    -1.99197    -0.56392     1.39489
  in kB       2.60964     3.32555     2.29386    -0.62548    -0.17707     0.43799
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.75 kB
  Total+kin.     4.791       5.239       4.206      -0.635      -0.044       0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36450456 eV

  energy  without entropy=     -461.10408229  energy(sigma->0) =     -461.23429343
 
 d Force =-0.2768958E-01[-0.451E-01,-0.102E-01]  d Energy =-0.2769361E-01 0.403E-05
 d Force =-0.3517368E-01[-0.718E-01, 0.143E-02]  d Ewald  =-0.3517480E-01 0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.4437


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0609

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.364505  see above
  kinetic energy EKIN   =         9.512833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.56 K)
  nose potential ES     =        -9.509406
  nose kinetic   EPS    =         0.010906
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350172 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.5907
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6394.84 KBytes
  max/ min on nodes  :        804.34        792.70

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1427: real time    7.0520


--------------------------------------- Iteration   2975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6031: real time    1.6034
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7788: real time    1.8168

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2736876E-01  (-0.6469937E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618862 magnetization 

  free energy =  -0.461337135693E+03  energy without entropy=  -0.461077177650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0693: real time    1.0697
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2566: real time    1.2737

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9673086E-05  (-0.9674562E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7476
  0.7476

  free energy =  -0.461337145366E+03  energy without entropy=  -0.461077190229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1092
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9378: real time    0.9379
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0594: real time    1.0761

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7465269E-07  (-0.1698617E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0618910 magnetization 

  free energy =  -0.461337145441E+03  energy without entropy=  -0.461077187467E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.82862  -624.59867  -627.15897    -0.49649    -0.87971     0.82779
  Hartree     4.56156     4.79069     5.42034     0.39661    -0.08819    -0.82186
  E(xc)    -439.55339  -439.57921  -439.52464     0.02699    -0.01788    -0.02145
  Local      23.51510    22.12120    21.19684    -0.77710    -0.04222     1.15536
  n-local   377.23637   377.23637   377.23637     0.00000     0.00000     0.00000
  augment    17.15441    17.15441    17.15441     0.00000     0.00000     0.00000
  Kinetic   622.22799   621.44582   620.76935    -1.01328     0.41999     0.14459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40193    10.65912     7.18221    -1.86326    -0.60801     1.28443
  in kB       2.63820     3.34696     2.25521    -0.58506    -0.19091     0.40331
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.73 kB
  Total+kin.     4.783       5.242       4.161      -0.607      -0.058       0.433


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33714544 eV

  energy  without entropy=     -461.07718747  energy(sigma->0) =     -461.20716645
 
 d Force =-0.2735200E-01[-0.446E-01,-0.101E-01]  d Energy =-0.2735912E-01 0.713E-05
 d Force =-0.3306907E-01[-0.692E-01, 0.311E-02]  d Ewald  =-0.3306981E-01 0.737E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.337145  see above
  kinetic energy EKIN   =         9.417142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.59 K)
  nose potential ES     =        -9.439076
  nose kinetic   EPS    =         0.009527
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349552 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5580
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6394.38 KBytes
  max/ min on nodes  :        803.75        792.81

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0819: real time    6.4466


--------------------------------------- Iteration   2976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6020: real time    1.6022
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7775: real time    1.8151

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2647595E-01  (-0.5883459E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619199 magnetization 

  free energy =  -0.461310669414E+03  energy without entropy=  -0.461051114587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2766

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9190348E-05  (-0.9151726E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.461310678604E+03  energy without entropy=  -0.461051118954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9740: real time    0.9743
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0996: real time    1.1147

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5257334E-07  (-0.1653043E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619286 magnetization 

  free energy =  -0.461310678657E+03  energy without entropy=  -0.461051122226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.86482  -624.53935  -627.15222    -0.45938    -0.87862     0.71642
  Hartree     4.55983     4.80780     5.40698     0.34488    -0.06350    -0.84086
  E(xc)    -439.55638  -439.57958  -439.52691     0.02708    -0.01736    -0.02076
  Local      23.52469    22.10866    21.17991    -0.64639    -0.09399     1.19406
  n-local   377.23811   377.23811   377.23811     0.00000     0.00000     0.00000
  augment    17.15474    17.15474    17.15474     0.00000     0.00000     0.00000
  Kinetic   622.35034   621.45332   620.67136    -1.00096     0.40651     0.12598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49501    10.73221     7.06048    -1.73478    -0.64696     1.17485
  in kB       2.66743     3.36991     2.21699    -0.54472    -0.20315     0.36890
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.71 kB
  Total+kin.     4.778       5.247       4.117      -0.579      -0.072       0.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31067866 eV

  energy  without entropy=     -461.05112223  energy(sigma->0) =     -461.18090044
 
 d Force =-0.2648505E-01[-0.436E-01,-0.940E-02]  d Energy =-0.2646678E-01-0.183E-04
 d Force =-0.2986889E-01[-0.657E-01, 0.591E-02]  d Ewald  =-0.2986875E-01-0.138E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2316


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.310679  see above
  kinetic energy EKIN   =         9.328657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.84 K)
  nose potential ES     =        -9.374634
  nose kinetic   EPS    =         0.007654
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349001 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6232
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        804.30        792.46

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1274: real time    6.5769


--------------------------------------- Iteration   2977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5376: real time    1.5381
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7140: real time    1.7559

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2504618E-01  (-0.4834097E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619477 magnetization 

  free energy =  -0.461285632423E+03  energy without entropy=  -0.461026403542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1157
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0689: real time    1.0692
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2452: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6164503E-05  (-0.6145613E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7520
  0.7520

  free energy =  -0.461285638587E+03  energy without entropy=  -0.461026413162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8469: real time    0.8473
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9783: real time    0.9940

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2223123E-07  (-0.1115479E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619582 magnetization 

  free energy =  -0.461285638610E+03  energy without entropy=  -0.461026409725E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0600
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.89729  -624.48434  -627.14909    -0.42042    -0.87144     0.60005
  Hartree     4.55468     4.82362     5.39425     0.29302    -0.03879    -0.85990
  E(xc)    -439.55921  -439.57931  -439.52905     0.02699    -0.01677    -0.01994
  Local      23.53863    22.10216    21.16248    -0.52063    -0.14527     1.23751
  n-local   377.24622   377.24622   377.24622     0.00000     0.00000     0.00000
  augment    17.15500    17.15500    17.15500     0.00000     0.00000     0.00000
  Kinetic   622.46508   621.46090   620.57635    -0.98655     0.39178     0.10868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59162    10.81275     6.94467    -1.60758    -0.68050     1.06640
  in kB       2.69776     3.39520     2.18062    -0.50478    -0.21368     0.33485
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.70 kB
  Total+kin.     4.775       5.257       4.077      -0.549      -0.084       0.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28563861 eV

  energy  without entropy=     -461.02640972  energy(sigma->0) =     -461.15602417
 
 d Force =-0.2505852E-01[-0.419E-01,-0.824E-02]  d Energy =-0.2504005E-01-0.185E-04
 d Force =-0.2566825E-01[-0.611E-01, 0.976E-02]  d Ewald  =-0.2566749E-01-0.757E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.285639  see above
  kinetic energy EKIN   =         9.249858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.39 K)
  nose potential ES     =        -9.318264
  nose kinetic   EPS    =         0.005533
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348512 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.6115
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.07 KBytes
  max/ min on nodes  :        804.06        792.85

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9255: real time    6.3658


--------------------------------------- Iteration   2978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1245
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5883: real time    1.5888
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7646: real time    1.8099

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2308111E-01  (-0.5057162E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619689 magnetization 

  free energy =  -0.461262557482E+03  energy without entropy=  -0.461003582243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0707: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2826

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7519996E-05  (-0.7512895E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905

  free energy =  -0.461262565002E+03  energy without entropy=  -0.461003585705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1152
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9819: real time    0.9822
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0942: real time    1.1271

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5107222E-07  (-0.1356748E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619733 magnetization 

  free energy =  -0.461262565053E+03  energy without entropy=  -0.461003588232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.92595  -624.43371  -627.15047    -0.38018    -0.85815     0.47905
  Hartree     4.54949     4.83606     5.38289     0.24132    -0.01417    -0.87891
  E(xc)    -439.56240  -439.57863  -439.53065     0.02680    -0.01615    -0.01905
  Local      23.55337    22.10350    21.14508    -0.40040    -0.19599     1.28554
  n-local   377.24364   377.24364   377.24364     0.00000     0.00000     0.00000
  augment    17.15512    17.15512    17.15512     0.00000     0.00000     0.00000
  Kinetic   622.57211   621.46790   620.48443    -0.97058     0.37623     0.09257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67389    10.88238     6.81856    -1.48304    -0.70823     0.95920
  in kB       2.72360     3.41706     2.14102    -0.46567    -0.22238     0.30119
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.69 kB
  Total+kin.     4.770       5.266       4.034      -0.520      -0.095       0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26256505 eV

  energy  without entropy=     -461.00358823  energy(sigma->0) =     -461.13307664
 
 d Force =-0.2308643E-01[-0.398E-01,-0.639E-02]  d Energy =-0.2307356E-01-0.129E-04
 d Force =-0.2058701E-01[-0.557E-01, 0.146E-01]  d Ewald  =-0.2058589E-01-0.112E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2148


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.262565  see above
  kinetic energy EKIN   =         9.182943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.31 K)
  nose potential ES     =        -9.271912
  nose kinetic   EPS    =         0.003443
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348091 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.6522
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        804.96        792.54

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1098: real time    6.6161


--------------------------------------- Iteration   2979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5915: real time    1.5917
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7679: real time    1.8077

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2077623E-01  (-0.5506266E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619720 magnetization 

  free energy =  -0.461241788770E+03  energy without entropy=  -0.460982984851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1241: real time    0.1412
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0700: real time    1.0702
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2872: real time    1.3052

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7312907E-05  (-0.7278169E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.461241796083E+03  energy without entropy=  -0.460982994927E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1198
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9389: real time    0.9391
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0709: real time    1.0890

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1818353E-07  (-0.1291730E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619814 magnetization 

  free energy =  -0.461241796101E+03  energy without entropy=  -0.460982991825E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3339: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2260: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.95082  -624.38744  -627.15711    -0.33930    -0.83877     0.35389
  Hartree     4.54090     4.84739     5.37141     0.18991     0.01024    -0.89784
  E(xc)    -439.56604  -439.57763  -439.53143     0.02651    -0.01549    -0.01820
  Local      23.57237    22.10965    21.13063    -0.28613    -0.24615     1.33783
  n-local   377.24410   377.24410   377.24410     0.00000     0.00000     0.00000
  augment    17.15518    17.15518    17.15518     0.00000     0.00000     0.00000
  Kinetic   622.67038   621.47478   620.39563    -0.95287     0.36023     0.07785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.75457    10.95455     6.69692    -1.36188    -0.72995     0.85354
  in kB       2.74893     3.43972     2.10283    -0.42763    -0.22920     0.26801
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.68 kB
  Total+kin.     4.768       5.279       3.996      -0.489      -0.105       0.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24179610 eV

  energy  without entropy=     -460.98299182  energy(sigma->0) =     -461.11239396
 
 d Force =-0.2075303E-01[-0.374E-01,-0.416E-02]  d Energy =-0.2076895E-01 0.159E-04
 d Force =-0.1477166E-01[-0.497E-01, 0.201E-01]  d Ewald  =-0.1476948E-01-0.217E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.2201


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.241796  see above
  kinetic energy EKIN   =         9.129630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.65 K)
  nose potential ES     =        -9.237228
  nose kinetic   EPS    =         0.001667
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347728 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3742: real time    0.5882
    FEWALD:  cpu time    0.0229: real time    0.0235

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        804.80        792.81

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1093: real time    6.5296


--------------------------------------- Iteration   2980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1264
    SETDIJ:  cpu time    0.0261: real time    0.0273
     EDDAV:  cpu time    1.5242: real time    1.5257
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7003: real time    1.7478

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1810861E-01  (-0.5636403E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619774 magnetization 

  free energy =  -0.461223687472E+03  energy without entropy=  -0.460964983039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0690: real time    1.0693
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2551: real time    1.2752

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6617469E-05  (-0.6597593E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.461223694089E+03  energy without entropy=  -0.460964985371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1147
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8705: real time    0.8709
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.9997: real time    1.0146

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4402546E-07  (-0.1160691E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0619837 magnetization 

  free energy =  -0.461223694133E+03  energy without entropy=  -0.460964988082E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0636
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.97192  -624.34543  -627.16965    -0.29843    -0.81342     0.22503
  Hartree     4.53196     4.85592     5.36026     0.13904     0.03441    -0.91657
  E(xc)    -439.56997  -439.57620  -439.53138     0.02614    -0.01483    -0.01738
  Local      23.59215    22.12187    21.11989    -0.17819    -0.29584     1.39403
  n-local   377.23190   377.23190   377.23190     0.00000     0.00000     0.00000
  augment    17.15520    17.15520    17.15520     0.00000     0.00000     0.00000
  Kinetic   622.76017   621.48111   620.31006    -0.93381     0.34421     0.06438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.81800    11.01288     6.56479    -1.24524    -0.74547     0.74949
  in kB       2.76885     3.45804     2.06134    -0.39101    -0.23408     0.23534
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.67 kB
  Total+kin.     4.764       5.290       3.956      -0.459      -0.113       0.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22369413 eV

  energy  without entropy=     -460.96498808  energy(sigma->0) =     -461.09434111
 
 d Force =-0.1807756E-01[-0.346E-01,-0.159E-02]  d Energy =-0.1810197E-01 0.244E-04
 d Force =-0.8379925E-02[-0.431E-01, 0.264E-01]  d Ewald  =-0.8377763E-02-0.216E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.223694  see above
  kinetic energy EKIN   =         9.091314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.46 K)
  nose potential ES     =        -9.215529
  nose kinetic   EPS    =         0.000455
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347453 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3816: real time    0.5991
    FEWALD:  cpu time    0.0240: real time    0.0311

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        805.04        792.93

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9454: real time    6.4152


--------------------------------------- Iteration   2981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1241
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5779: real time    1.5785
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7544: real time    1.7985

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1507750E-01  (-0.6726536E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0619748 magnetization 

  free energy =  -0.461208616593E+03  energy without entropy=  -0.460949939020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1169
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0694: real time    1.0697
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2806

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8036909E-05  (-0.8023258E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0619704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174

  free energy =  -0.461208624630E+03  energy without entropy=  -0.460949948697E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1194
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0627: real time    1.0631
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1906: real time    1.2119

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6424852E-07  (-0.1361409E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0619704 magnetization 

  free energy =  -0.461208624694E+03  energy without entropy=  -0.460949946116E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.98936  -624.30751  -627.18856    -0.25825    -0.78228     0.09300
  Hartree     4.51980     4.86389     5.34806     0.08892     0.05823    -0.93513
  E(xc)    -439.57377  -439.57413  -439.53067     0.02567    -0.01414    -0.01661
  Local      23.61549    22.13700    21.11557    -0.07694    -0.34501     1.45385
  n-local   377.22136   377.22136   377.22136     0.00000     0.00000     0.00000
  augment    17.15510    17.15510    17.15510     0.00000     0.00000     0.00000
  Kinetic   622.84061   621.48682   620.22768    -0.91321     0.32850     0.05233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87774    11.07104     6.43705    -1.13381    -0.75471     0.64745
  in kB       2.78761     3.47630     2.02123    -0.35601    -0.23698     0.20330
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.66 kB
  Total+kin.     4.762       5.305       3.920      -0.428      -0.119       0.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20862469 eV

  energy  without entropy=     -460.94994612  energy(sigma->0) =     -461.07928540
 
 d Force =-0.1508824E-01[-0.315E-01, 0.131E-02]  d Energy =-0.1506944E-01-0.188E-04
 d Force =-0.1581154E-02[-0.362E-01, 0.331E-01]  d Ewald  =-0.1578648E-02-0.251E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2130


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.208625  see above
  kinetic energy EKIN   =         9.069060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.77 K)
  nose potential ES     =        -9.207760
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347324 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6298
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        804.96        793.95

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1972: real time    6.6557


--------------------------------------- Iteration   2982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1220
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.6003: real time    1.6007
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7759: real time    1.8187

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1186354E-01  (-0.7143121E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619395 magnetization 

  free energy =  -0.461196761095E+03  energy without entropy=  -0.460938053473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1164
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0722: real time    1.0728
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2665: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8244909E-05  (-0.8231163E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030

  free energy =  -0.461196769339E+03  energy without entropy=  -0.460938057532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1156
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9286: real time    0.9295
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0572: real time    1.0746

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6110031E-07  (-0.1361182E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619398 magnetization 

  free energy =  -0.461196769401E+03  energy without entropy=  -0.460938059560E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2277: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.00328  -624.27343  -627.21417    -0.21945    -0.74560    -0.04168
  Hartree     4.50744     4.86970     5.33520     0.03971     0.08169    -0.95338
  E(xc)    -439.57692  -439.57110  -439.52953     0.02509    -0.01346    -0.01583
  Local      23.63886    22.15614    21.11831     0.01758    -0.39375     1.51692
  n-local   377.21347   377.21347   377.21347     0.00000     0.00000     0.00000
  augment    17.15488    17.15488    17.15488     0.00000     0.00000     0.00000
  Kinetic   622.91230   621.49130   620.14869    -0.89141     0.31353     0.04159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93525    11.12947     6.31536    -1.02847    -0.75760     0.54762
  in kB       2.80567     3.49465     1.98302    -0.32294    -0.23789     0.17195
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.66 kB
  Total+kin.     4.764       5.324       3.889      -0.398      -0.124       0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19676940 eV

  energy  without entropy=     -460.93805956  energy(sigma->0) =     -461.06741448
 
 d Force =-0.1190177E-01[-0.283E-01, 0.449E-02]  d Energy =-0.1185529E-01-0.465E-04
 d Force = 0.5461961E-02[-0.292E-01, 0.401E-01]  d Ewald  = 0.5464359E-02-0.240E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.196769  see above
  kinetic energy EKIN   =         9.063497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.60 K)
  nose potential ES     =        -9.214470
  nose kinetic   EPS    =         0.000412
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347330 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3747: real time    0.6334
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        805.62        794.06

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0856: real time    6.5383


--------------------------------------- Iteration   2983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1244
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5578: real time    1.5582
       DOS:  cpu time    0.0024: real time    0.0057
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7331: real time    1.7807

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.8617348E-02  (-0.6289697E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619025 magnetization 

  free energy =  -0.461188151991E+03  energy without entropy=  -0.460929362357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1155: real time    0.1576
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0793: real time    1.0798
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2874: real time    1.3308

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6069854E-05  (-0.6024801E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5914
  0.5914

  free energy =  -0.461188158061E+03  energy without entropy=  -0.460929370324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8425: real time    0.8429
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9710: real time    0.9942

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2626348E-07  (-0.1136599E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619056 magnetization 

  free energy =  -0.461188158087E+03  energy without entropy=  -0.460929367577E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.01388  -624.24290  -627.24668    -0.18271    -0.70370    -0.17845
  Hartree     4.49224     4.87559     5.32062    -0.00840     0.10469    -0.97140
  E(xc)    -439.57890  -439.56694  -439.52813     0.02436    -0.01279    -0.01502
  Local      23.66476    22.17620    21.13010     0.10524    -0.44201     1.58298
  n-local   377.19956   377.19956   377.19956     0.00000     0.00000     0.00000
  augment    17.15464    17.15464    17.15464     0.00000     0.00000     0.00000
  Kinetic   622.97472   621.49476   620.07356    -0.86814     0.29964     0.03230
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.98164    11.17943     6.19219    -0.92966    -0.75418     0.45041
  in kB       2.82023     3.51034     1.94434    -0.29191    -0.23681     0.14143
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.66 kB
  Total+kin.     4.767       5.344       3.860      -0.369      -0.128       0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18815809 eV

  energy  without entropy=     -460.92936758  energy(sigma->0) =     -461.05876283
 
 d Force =-0.8608055E-02[-0.250E-01, 0.777E-02]  d Energy =-0.8611313E-02 0.326E-05
 d Force = 0.1256643E-01[-0.221E-01, 0.472E-01]  d Ewald  = 0.1256914E-01-0.271E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.188158  see above
  kinetic energy EKIN   =         9.074858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.95 K)
  nose potential ES     =        -9.235797
  nose kinetic   EPS    =         0.001703
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347394 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3747: real time    0.6646
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        805.82        793.83

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.9722: real time    6.4957


--------------------------------------- Iteration   2984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1231
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6054: real time    1.6057
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7816: real time    1.8257

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.5282123E-02  (-0.6470369E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0618676 magnetization 

  free energy =  -0.461182875939E+03  energy without entropy=  -0.460923973216E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1128
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2774

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8026093E-05  (-0.8009044E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0618650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526

  free energy =  -0.461182883965E+03  energy without entropy=  -0.460923978883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1263
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9345: real time    0.9348
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0650: real time    1.0900

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.5239644E-07  (-0.1369143E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0618650 magnetization 

  free energy =  -0.461182884017E+03  energy without entropy=  -0.460923980323E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.02135  -624.21554  -627.28612    -0.14870    -0.65697    -0.31676
  Hartree     4.47691     4.88000     5.30475    -0.05529     0.12725    -0.98895
  E(xc)    -439.57944  -439.56168  -439.52654     0.02347    -0.01216    -0.01416
  Local      23.69000    22.19824    21.15110     0.18622    -0.48988     1.65149
  n-local   377.17726   377.17726   377.17726     0.00000     0.00000     0.00000
  augment    17.15433    17.15433    17.15433     0.00000     0.00000     0.00000
  Kinetic   623.02867   621.49626   620.00286    -0.84373     0.28721     0.02437
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01490    11.21738     6.06616    -0.83803    -0.74454     0.35599
  in kB       2.83067     3.52225     1.90477    -0.26314    -0.23379     0.11178
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.66 kB
  Total+kin.     4.769       5.364       3.833      -0.340      -0.130       0.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18288402 eV

  energy  without entropy=     -460.92398032  energy(sigma->0) =     -461.05343217
 
 d Force =-0.5275910E-02[-0.217E-01, 0.112E-01]  d Energy =-0.5274070E-02-0.184E-05
 d Force = 0.1955412E-01[-0.153E-01, 0.544E-01]  d Ewald  = 0.1955695E-01-0.283E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.182884  see above
  kinetic energy EKIN   =         9.102989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.83 K)
  nose potential ES     =        -9.271461
  nose kinetic   EPS    =         0.003785
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347571 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6261
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        806.17        795.23

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0979: real time    6.5416


--------------------------------------- Iteration   2985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1202
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6120: real time    1.6125
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7880: real time    1.8280

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2023154E-02  (-0.6552286E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618259 magnetization 

  free energy =  -0.461180860811E+03  energy without entropy=  -0.460921822247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1181
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0805: real time    1.0809
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2732: real time    1.2954

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8807168E-05  (-0.8789385E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750

  free energy =  -0.461180869618E+03  energy without entropy=  -0.460921834862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1188
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0046: real time    1.0050
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1321: real time    1.1520

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6851724E-07  (-0.1553831E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618205 magnetization 

  free energy =  -0.461180869686E+03  energy without entropy=  -0.460921831615E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.02593  -624.19097  -627.33235    -0.11806    -0.60585    -0.45601
  Hartree     4.45886     4.88516     5.28671    -0.10088     0.14904    -1.00601
  E(xc)    -439.57837  -439.55560  -439.52464     0.02241    -0.01159    -0.01325
  Local      23.71710    22.21923    21.18256     0.26066    -0.53704     1.72201
  n-local   377.16217   377.16217   377.16217     0.00000     0.00000     0.00000
  augment    17.15400    17.15400    17.15400     0.00000     0.00000     0.00000
  Kinetic   623.07358   621.49582   619.93741    -0.81790     0.27655     0.01804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04991    11.25831     5.95437    -0.75377    -0.72889     0.26477
  in kB       2.84167     3.53510     1.86967    -0.23668    -0.22887     0.08314
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.66 kB
  Total+kin.     4.777       5.388       3.812      -0.311      -0.130       0.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18086969 eV

  energy  without entropy=     -460.92183162  energy(sigma->0) =     -461.05135065
 
 d Force =-0.2037596E-02[-0.186E-01, 0.145E-01]  d Energy =-0.2014331E-02-0.233E-04
 d Force = 0.2624433E-01[-0.876E-02, 0.613E-01]  d Ewald  = 0.2624732E-01-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2158


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.180870  see above
  kinetic energy EKIN   =         9.147285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.20 K)
  nose potential ES     =        -9.320766
  nose kinetic   EPS    =         0.006479
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347872 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.6278
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        805.66        795.16

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1752: real time    6.6439


--------------------------------------- Iteration   2986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5600: real time    1.5606
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7356: real time    1.7758

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1081503E-02  (-0.6411081E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0617808 magnetization 

  free energy =  -0.461181951121E+03  energy without entropy=  -0.460922775385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.1168
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0702: real time    1.0708
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.2822

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7957493E-05  (-0.7912487E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0617740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.461181959078E+03  energy without entropy=  -0.460922783019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9009: real time    0.9013
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0260: real time    1.0406

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4465119E-07  (-0.1475590E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0617740 magnetization 

  free energy =  -0.461181959123E+03  energy without entropy=  -0.460922783821E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2956: real time    0.2960
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.02785  -624.16879  -627.38507    -0.09137    -0.55085    -0.59562
  Hartree     4.44102     4.88941     5.26713    -0.14506     0.17008    -1.02246
  E(xc)    -439.57580  -439.54916  -439.52220     0.02117    -0.01111    -0.01226
  Local      23.74259    22.24046    21.22403     0.32890    -0.58354     1.79407
  n-local   377.13951   377.13951   377.13951     0.00000     0.00000     0.00000
  augment    17.15366    17.15366    17.15366     0.00000     0.00000     0.00000
  Kinetic   623.11045   621.49218   619.87827    -0.79093     0.26789     0.01319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07209    11.28577     5.84384    -0.67730    -0.70753     0.17693
  in kB       2.84863     3.54373     1.83496    -0.21267    -0.22217     0.05556
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.66 kB
  Total+kin.     4.784       5.412       3.795      -0.284      -0.129       0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18195912 eV

  energy  without entropy=     -460.92278382  energy(sigma->0) =     -461.05237147
 
 d Force = 0.1077313E-02[-0.155E-01, 0.177E-01]  d Energy = 0.1089437E-02-0.121E-04
 d Force = 0.3247139E-01[-0.281E-02, 0.678E-01]  d Ewald  = 0.3247450E-01-0.311E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.181959  see above
  kinetic energy EKIN   =         9.206794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.05 K)
  nose potential ES     =        -9.382621
  nose kinetic   EPS    =         0.009527
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348259 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.6131
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        805.43        794.77

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0004: real time    6.4527


--------------------------------------- Iteration   2987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5819: real time    1.5822
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7574: real time    1.7999

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4025176E-02  (-0.7092826E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617265 magnetization 

  free energy =  -0.461185984255E+03  energy without entropy=  -0.460926681016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1250
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0722: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2668: real time    1.2920

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9416966E-05  (-0.9388827E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469

  free energy =  -0.461185993672E+03  energy without entropy=  -0.460926692533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1285
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9563: real time    0.9567
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0866: real time    1.1147

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.7838025E-07  (-0.1721832E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0617177 magnetization 

  free energy =  -0.461185993750E+03  energy without entropy=  -0.460926690293E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.02739  -624.14856  -627.44383    -0.06920    -0.49252    -0.73496
  Hartree     4.42084     4.89521     5.24502    -0.18782     0.19029    -1.03822
  E(xc)    -439.57193  -439.54300  -439.51898     0.01980    -0.01073    -0.01120
  Local      23.76894    22.25864    21.27656     0.39127    -0.62920     1.86722
  n-local   377.11705   377.11705   377.11705     0.00000     0.00000     0.00000
  augment    17.15325    17.15325    17.15325     0.00000     0.00000     0.00000
  Kinetic   623.13898   621.48484   619.82653    -0.76253     0.26137     0.00998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08826    11.30595     5.74411    -0.60848    -0.68080     0.09282
  in kB       2.85371     3.55006     1.80365    -0.19106    -0.21377     0.02914
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.67 kB
  Total+kin.     4.793       5.437       3.783      -0.258      -0.126       0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18599375 eV

  energy  without entropy=     -460.92669029  energy(sigma->0) =     -461.05634202
 
 d Force = 0.4036429E-02[-0.127E-01, 0.207E-01]  d Energy = 0.4034627E-02 0.180E-05
 d Force = 0.3805475E-01[ 0.243E-02, 0.737E-01]  d Ewald  = 0.3805824E-01-0.349E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2295


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.185994  see above
  kinetic energy EKIN   =         9.280208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.33 K)
  nose potential ES     =        -9.455555
  nose kinetic   EPS    =         0.012621
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348719 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.6038
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        804.92        794.18

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0912: real time    6.5829


--------------------------------------- Iteration   2988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1172
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.6121: real time    1.6125
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7883: real time    1.8253

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.6664599E-02  (-0.7901888E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616625 magnetization 

  free energy =  -0.461192658271E+03  energy without entropy=  -0.460933254832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1205
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0593: real time    1.0596
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2755

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1025580E-04  (-0.1022943E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553

  free energy =  -0.461192668526E+03  energy without entropy=  -0.460933262085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9837: real time    0.9840
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0981: real time    1.1332

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6847813E-07  (-0.1791041E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0616495 magnetization 

  free energy =  -0.461192668595E+03  energy without entropy=  -0.460933263862E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.02480  -624.12983  -627.50800    -0.05201    -0.43144    -0.87341
  Hartree     4.40108     4.90085     5.22110    -0.22890     0.20962    -1.05324
  E(xc)    -439.56705  -439.53768  -439.51484     0.01839    -0.01049    -0.01010
  Local      23.79296    22.27516    21.33909     0.44800    -0.67400     1.94105
  n-local   377.08603   377.08603   377.08603     0.00000     0.00000     0.00000
  augment    17.15275    17.15275    17.15275     0.00000     0.00000     0.00000
  Kinetic   623.16008   621.47275   619.78326    -0.73304     0.25730     0.00828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08955    11.30854     5.64791    -0.54756    -0.64901     0.01259
  in kB       2.85411     3.55088     1.77344    -0.17193    -0.20379     0.00395
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.68 kB
  Total+kin.     4.802       5.459       3.774      -0.232      -0.122       0.061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19266859 eV

  energy  without entropy=     -460.93326386  energy(sigma->0) =     -461.06296623
 
 d Force = 0.6649905E-02[-0.103E-01, 0.236E-01]  d Energy = 0.6674845E-02-0.249E-04
 d Force = 0.4284232E-01[ 0.682E-02, 0.789E-01]  d Ewald  = 0.4284587E-01-0.355E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.192669  see above
  kinetic energy EKIN   =         9.365707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.99 K)
  nose potential ES     =        -9.537757
  nose kinetic   EPS    =         0.015437
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349282 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.6178
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        804.84        794.49

    ORTHCH:  cpu time    0.1014: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1332: real time    6.6027


--------------------------------------- Iteration   2989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.6057: real time    1.6059
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7818: real time    1.8247

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.8818822E-02  (-0.7355829E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615919 magnetization 

  free energy =  -0.461201487348E+03  energy without entropy=  -0.460942017997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1262
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0817: real time    1.0819
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2793: real time    1.3028

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9751916E-05  (-0.9737907E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6978
  0.6978

  free energy =  -0.461201497100E+03  energy without entropy=  -0.460942029488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1065: real time    0.1255
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.9263: real time    0.9265
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0612: real time    1.0812

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1008657E-06  (-0.1660295E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0615797 magnetization 

  free energy =  -0.461201497201E+03  energy without entropy=  -0.460942027740E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.02034  -624.11217  -627.57679    -0.04021    -0.36825    -1.01035
  Hartree     4.37908     4.90878     5.19468    -0.26827     0.22784    -1.06741
  E(xc)    -439.56143  -439.53358  -439.50982     0.01698    -0.01038    -0.00900
  Local      23.81727    22.28686    21.41187     0.49943    -0.71760     2.01508
  n-local   377.05553   377.05553   377.05553     0.00000     0.00000     0.00000
  augment    17.15225    17.15225    17.15225     0.00000     0.00000     0.00000
  Kinetic   623.17358   621.45588   619.74994    -0.70214     0.25569     0.00821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08446    11.30207     5.56617    -0.49420    -0.61270    -0.06347
  in kB       2.85252     3.54884     1.74777    -0.15518    -0.19239    -0.01993
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.69 kB
  Total+kin.     4.811       5.480       3.771      -0.208      -0.117       0.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20149720 eV

  energy  without entropy=     -460.94202774  energy(sigma->0) =     -461.07176247
 
 d Force = 0.8811328E-02[-0.833E-02, 0.260E-01]  d Energy = 0.8828606E-02-0.173E-04
 d Force = 0.4667544E-01[ 0.102E-01, 0.831E-01]  d Ewald  = 0.4667891E-01-0.347E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.201497  see above
  kinetic energy EKIN   =         9.461050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.95 K)
  nose potential ES     =        -9.627117
  nose kinetic   EPS    =         0.017667
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349897 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6275
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        804.49        794.45

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1225: real time    6.5860


--------------------------------------- Iteration   2990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1227
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.6105: real time    1.6107
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7866: real time    1.8284

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1050209E-01  (-0.8538324E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0615241 magnetization 

  free energy =  -0.461211999191E+03  energy without entropy=  -0.460952515352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1230
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0574: real time    1.0578
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0613
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2485: real time    1.2768

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1327339E-04  (-0.1325620E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0615101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  0.6760

  free energy =  -0.461212012464E+03  energy without entropy=  -0.460952527574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1078
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1172: real time    1.1177
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2433: real time    1.2547

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1507228E-06  (-0.2136759E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0615101 magnetization 

  free energy =  -0.461212012615E+03  energy without entropy=  -0.460952528670E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.01430  -624.09517  -627.64927    -0.03411    -0.30363    -1.14513
  Hartree     4.35801     4.91718     5.16668    -0.30591     0.24493    -1.08057
  E(xc)    -439.55528  -439.53073  -439.50417     0.01559    -0.01039    -0.00793
  Local      23.83830    22.29522    21.49328     0.54619    -0.75995     2.08880
  n-local   377.02437   377.02437   377.02437     0.00000     0.00000     0.00000
  augment    17.15175    17.15175    17.15175     0.00000     0.00000     0.00000
  Kinetic   623.18076   621.43300   619.72784    -0.67032     0.25655     0.00955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07212    11.28414     5.49899    -0.44856    -0.57249    -0.13527
  in kB       2.84864     3.54321     1.72668    -0.14085    -0.17976    -0.04248
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.70 kB
  Total+kin.     4.821       5.500       3.773      -0.185      -0.112       0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21201261 eV

  energy  without entropy=     -460.95252867  energy(sigma->0) =     -461.08227064
 
 d Force = 0.1051435E-01[-0.687E-02, 0.279E-01]  d Energy = 0.1051541E-01-0.106E-05
 d Force = 0.4943127E-01[ 0.125E-01, 0.864E-01]  d Ewald  = 0.4943515E-01-0.388E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2284


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.212013  see above
  kinetic energy EKIN   =         9.563697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.14 K)
  nose potential ES     =        -9.721283
  nose kinetic   EPS    =         0.019059
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350540 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6071
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        804.30        795.27

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.2654: real time    6.7085


--------------------------------------- Iteration   2991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6009: real time    1.6013
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7763: real time    1.8184

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1171118E-01  (-0.8728598E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614549 magnetization 

  free energy =  -0.461223723641E+03  energy without entropy=  -0.460964281097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0969: real time    1.0973
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2862: real time    1.3039

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1341411E-04  (-0.1339421E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.461223737056E+03  energy without entropy=  -0.460964296695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0750: real time    1.0753
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1994: real time    1.2207

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1299754E-06  (-0.2066014E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0614364 magnetization 

  free energy =  -0.461223737186E+03  energy without entropy=  -0.460964294792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3341: real time    0.3347
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2940: real time    0.2941
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.00694  -624.07846  -627.72435    -0.03396    -0.23826    -1.27708
  Hartree     4.33496     4.92858     5.13647    -0.34170     0.26068    -1.09264
  E(xc)    -439.54877  -439.52885  -439.49831     0.01419    -0.01054    -0.00690
  Local      23.85901    22.29698    21.58324     0.58855    -0.80070     2.16168
  n-local   376.99768   376.99768   376.99768     0.00000     0.00000     0.00000
  augment    17.15120    17.15120    17.15120     0.00000     0.00000     0.00000
  Kinetic   623.18127   621.40412   619.71827    -0.63733     0.25980     0.01243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05692    11.25976     5.45269    -0.41025    -0.52902    -0.20251
  in kB       2.84387     3.53556     1.71214    -0.12882    -0.16611    -0.06359
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.71 kB
  Total+kin.     4.831       5.520       3.783      -0.163      -0.105      -0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22373719 eV

  energy  without entropy=     -460.96429479  energy(sigma->0) =     -461.09401599
 
 d Force = 0.1168884E-01[-0.594E-02, 0.293E-01]  d Energy = 0.1172457E-01-0.357E-04
 d Force = 0.5101559E-01[ 0.135E-01, 0.885E-01]  d Ewald  = 0.5101951E-01-0.393E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2321


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.223737  see above
  kinetic energy EKIN   =         9.670770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.47 K)
  nose potential ES     =        -9.817721
  nose kinetic   EPS    =         0.019444
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351244 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6147
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.87        795.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.2407: real time    6.7003


--------------------------------------- Iteration   2992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5183: real time    1.5187
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6946: real time    1.7394

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1226450E-01  (-0.7243225E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613827 magnetization 

  free energy =  -0.461236001552E+03  energy without entropy=  -0.460976663780E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0739: real time    1.0742
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2671: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7398987E-05  (-0.7352967E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  0.6543

  free energy =  -0.461236008951E+03  energy without entropy=  -0.460976671793E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9456: real time    0.9459
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0740: real time    1.0937

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4887033E-07  (-0.1549429E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0613683 magnetization 

  free energy =  -0.461236009000E+03  energy without entropy=  -0.460976671806E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.99853  -624.06174  -627.80084    -0.03985    -0.17288    -1.40553
  Hartree     4.31304     4.94108     5.10490    -0.37545     0.27510    -1.10348
  E(xc)    -439.54205  -439.52736  -439.49265     0.01272    -0.01085    -0.00590
  Local      23.87601    22.29373    21.67996     0.62702    -0.83976     2.23322
  n-local   376.96952   376.96952   376.96952     0.00000     0.00000     0.00000
  augment    17.15069    17.15069    17.15069     0.00000     0.00000     0.00000
  Kinetic   623.17647   621.36842   619.72240    -0.60380     0.26532     0.01665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.03367    11.22285     5.42250    -0.37936    -0.48308    -0.26504
  in kB       2.83657     3.52397     1.70266    -0.11912    -0.15169    -0.08322
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.72 kB
  Total+kin.     4.841       5.536       3.797      -0.143      -0.098      -0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23600900 eV

  energy  without entropy=     -460.97667181  energy(sigma->0) =     -461.10634040
 
 d Force = 0.1225350E-01[-0.567E-02, 0.302E-01]  d Energy = 0.1227181E-01-0.183E-04
 d Force = 0.5135215E-01[ 0.133E-01, 0.894E-01]  d Ewald  = 0.5135638E-01-0.423E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2327


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.236009  see above
  kinetic energy EKIN   =         9.779097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.83 K)
  nose potential ES     =        -9.913788
  nose kinetic   EPS    =         0.018763
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351937 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6157
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        803.79        795.78

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0312: real time    6.5009


--------------------------------------- Iteration   2993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1321
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6125: real time    1.6128
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7899: real time    1.8413

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1218550E-01  (-0.8831008E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613281 magnetization 

  free energy =  -0.461248194447E+03  energy without entropy=  -0.460989023659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1273
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0724: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2697: real time    1.2948

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1182248E-04  (-0.1180303E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  0.7516

  free energy =  -0.461248206270E+03  energy without entropy=  -0.460989039648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1479: real time    0.1680
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9894: real time    0.9896
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1655: real time    1.1867

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1040607E-06  (-0.1913429E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0613119 magnetization 

  free energy =  -0.461248206374E+03  energy without entropy=  -0.460989036926E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.98934  -624.04477  -627.87740    -0.05181    -0.10821    -1.52977
  Hartree     4.28965     4.95694     5.07171    -0.40710     0.28800    -1.11294
  E(xc)    -439.53538  -439.52576  -439.48761     0.01115    -0.01131    -0.00490
  Local      23.89215    22.28254    21.78254     0.66195    -0.87681     2.30277
  n-local   376.94340   376.94340   376.94340     0.00000     0.00000     0.00000
  augment    17.15024    17.15024    17.15024     0.00000     0.00000     0.00000
  Kinetic   623.16618   621.32632   619.74148    -0.56955     0.27289     0.02233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.00542    11.17743     5.41286    -0.35536    -0.43544    -0.32251
  in kB       2.82770     3.50971     1.69964    -0.11158    -0.13673    -0.10127
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.74 kB
  Total+kin.     4.850       5.549       3.816      -0.124      -0.091      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24820637 eV

  energy  without entropy=     -460.98903693  energy(sigma->0) =     -461.11862165
 
 d Force = 0.1216903E-01[-0.602E-02, 0.304E-01]  d Energy = 0.1219737E-01-0.283E-04
 d Force = 0.5039634E-01[ 0.119E-01, 0.889E-01]  d Ewald  = 0.5040060E-01-0.426E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2342


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.248206  see above
  kinetic energy EKIN   =         9.885316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.13 K)
  nose potential ES     =       -10.006813
  nose kinetic   EPS    =         0.017077
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352626 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6428
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6401.80 KBytes
  max/ min on nodes  :        804.38        796.13

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.2569: real time    6.7880


--------------------------------------- Iteration   2994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1317
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5921: real time    1.5927
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7676: real time    1.8197

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1139898E-01  (-0.9041078E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0612907 magnetization 

  free energy =  -0.461259605251E+03  energy without entropy=  -0.461000666299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1157
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0729: real time    1.0733
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6049794E-05  (-0.6012904E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0612746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  0.7347

  free energy =  -0.461259611301E+03  energy without entropy=  -0.461000673101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1189
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0186: real time    1.0191
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1375: real time    1.1678

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2163097E-07  (-0.1126472E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0612746 magnetization 

  free energy =  -0.461259611323E+03  energy without entropy=  -0.461000673223E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.97965  -624.02732  -627.95269    -0.06974    -0.04499    -1.64911
  Hartree     4.26741     4.97429     5.03804    -0.43656     0.29932    -1.12096
  E(xc)    -439.52925  -439.52374  -439.48346     0.00952    -0.01188    -0.00391
  Local      23.90475    22.26520    21.88847     0.69388    -0.91161     2.36991
  n-local   376.91894   376.91894   376.91894     0.00000     0.00000     0.00000
  augment    17.14994    17.14994    17.14994     0.00000     0.00000     0.00000
  Kinetic   623.15178   621.27734   619.77622    -0.53535     0.28231     0.02930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.97242    11.12316     5.42397    -0.33825    -0.38685    -0.37477
  in kB       2.81734     3.49267     1.70312    -0.10621    -0.12147    -0.11768
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.75 kB
  Total+kin.     4.858       5.559       3.840      -0.107      -0.084      -0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25961132 eV

  energy  without entropy=     -461.00067322  energy(sigma->0) =     -461.13014227
 
 d Force = 0.1140727E-01[-0.710E-02, 0.299E-01]  d Energy = 0.1140495E-01 0.232E-05
 d Force = 0.4813540E-01[ 0.907E-02, 0.872E-01]  d Ewald  = 0.4814012E-01-0.472E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2383


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.259611  see above
  kinetic energy EKIN   =         9.985973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.26 K)
  nose potential ES     =       -10.094175
  nose kinetic   EPS    =         0.014565
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353249 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6436
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        803.98        796.52

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1585: real time    6.6831


--------------------------------------- Iteration   2995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1178
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.5057: real time    1.5064
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6814: real time    1.7209

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.9993527E-02  (-0.9226553E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612726 magnetization 

  free energy =  -0.461269604828E+03  energy without entropy=  -0.461010950158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1210
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0722: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2677: real time    1.2878

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5409579E-05  (-0.5360691E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480

  free energy =  -0.461269610237E+03  energy without entropy=  -0.461010958891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1065: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8918: real time    0.8921
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0267: real time    1.0450

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2782144E-08  (-0.1190954E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0612523 magnetization 

  free energy =  -0.461269610240E+03  energy without entropy=  -0.461010956966E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.96972  -624.00928  -628.02528    -0.09342     0.01603    -1.76283
  Hartree     4.24402     4.99513     5.00339    -0.46374     0.30887    -1.12739
  E(xc)    -439.52433  -439.52138  -439.48032     0.00789    -0.01251    -0.00292
  Local      23.91646    22.23930    21.99685     0.72312    -0.94380     2.43401
  n-local   376.89937   376.89937   376.89937     0.00000     0.00000     0.00000
  augment    17.14973    17.14973    17.14973     0.00000     0.00000     0.00000
  Kinetic   623.13311   621.22181   619.82741    -0.50112     0.29327     0.03765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93716    11.06320     5.45966    -0.32728    -0.33813    -0.42149
  in kB       2.80626     3.47384     1.71433    -0.10276    -0.10617    -0.13235
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.77 kB
  Total+kin.     4.864       5.565       3.870      -0.091      -0.077      -0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26961024 eV

  energy  without entropy=     -461.01095697  energy(sigma->0) =     -461.14028360
 
 d Force = 0.9963215E-02[-0.881E-02, 0.287E-01]  d Energy = 0.9998917E-02-0.357E-04
 d Force = 0.4460970E-01[ 0.505E-02, 0.842E-01]  d Ewald  = 0.4461484E-01-0.514E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2315


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.269610  see above
  kinetic energy EKIN   =        10.077645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.11 K)
  nose potential ES     =       -10.173391
  nose kinetic   EPS    =         0.011502
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353854 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5910
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6405.70 KBytes
  max/ min on nodes  :        803.87        797.46

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9742: real time    6.4033


--------------------------------------- Iteration   2996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.6062: real time    1.6065
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0061: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.7835: real time    1.8243

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.7814956E-02  (-0.1053104E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0612683 magnetization 

  free energy =  -0.461277425193E+03  energy without entropy=  -0.461019099270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1100774E-04  (-0.1099699E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0612524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  0.7650

  free energy =  -0.461277436201E+03  energy without entropy=  -0.461019109498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1540
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9736: real time    0.9740
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0895: real time    1.1572

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1179155E-06  (-0.1806560E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0612524 magnetization 

  free energy =  -0.461277436319E+03  energy without entropy=  -0.461019110954E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0598
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.95985  -623.99060  -628.09373    -0.12256     0.07414    -1.87023
  Hartree     4.22167     5.01778     4.96890    -0.48866     0.31661    -1.13206
  E(xc)    -439.52131  -439.51891  -439.47815     0.00635    -0.01317    -0.00193
  Local      23.92531    22.20663    22.10488     0.75031    -0.97324     2.49451
  n-local   376.88762   376.88762   376.88762     0.00000     0.00000     0.00000
  augment    17.14971    17.14971    17.14971     0.00000     0.00000     0.00000
  Kinetic   623.11119   621.15954   619.89574    -0.46760     0.30546     0.04720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.90285    11.00028     5.52348    -0.32216    -0.29020    -0.46250
  in kB       2.79549     3.45408     1.73437    -0.10116    -0.09112    -0.14523
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.78 kB
  Total+kin.     4.870       5.568       3.905      -0.078      -0.070      -0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27743632 eV

  energy  without entropy=     -461.01911095  energy(sigma->0) =     -461.14827364
 
 d Force = 0.7864771E-02[-0.112E-01, 0.269E-01]  d Energy = 0.7826079E-02 0.387E-04
 d Force = 0.3990144E-01[-0.110E-03, 0.799E-01]  d Ewald  = 0.3990659E-01-0.514E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2408


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.277436  see above
  kinetic energy EKIN   =        10.157092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.58 K)
  nose potential ES     =       -10.242199
  nose kinetic   EPS    =         0.008236
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354308 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5889
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6407.58 KBytes
  max/ min on nodes  :        803.63        798.40

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1243: real time    6.6268


--------------------------------------- Iteration   2997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1208
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6138: real time    1.6142
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7902: real time    1.8320

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5062843E-02  (-0.1063457E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612873 magnetization 

  free energy =  -0.461282499044E+03  energy without entropy=  -0.461024528344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0623: real time    1.0627
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9753051E-05  (-0.9706599E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.461282508797E+03  energy without entropy=  -0.461024541179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0164: real time    1.0171
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1452: real time    1.1632

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7391645E-07  (-0.1720789E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612718 magnetization 

  free energy =  -0.461282508871E+03  energy without entropy=  -0.461024540166E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3352: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.95031  -623.97135  -628.15667    -0.15674     0.12859    -1.97059
  Hartree     4.19833     5.04388     4.93446    -0.51114     0.32242    -1.13497
  E(xc)    -439.52078  -439.51674  -439.47684     0.00491    -0.01387    -0.00095
  Local      23.93376    22.16538    22.21113     0.77557    -0.99960     2.55091
  n-local   376.87710   376.87710   376.87710     0.00000     0.00000     0.00000
  augment    17.14985    17.14985    17.14985     0.00000     0.00000     0.00000
  Kinetic   623.08604   621.09130   619.98141    -0.43478     0.31860     0.05813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.86251    10.92793     5.60895    -0.32217    -0.24385    -0.49746
  in kB       2.78282     3.43136     1.76121    -0.10116    -0.07657    -0.15620
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.79 kB
  Total+kin.     4.871       5.564       3.944      -0.066      -0.064      -0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28250887 eV

  energy  without entropy=     -461.02454017  energy(sigma->0) =     -461.15352452
 
 d Force = 0.5064860E-02[-0.143E-01, 0.244E-01]  d Energy = 0.5072552E-02-0.769E-05
 d Force = 0.3412386E-01[-0.628E-02, 0.745E-01]  d Ewald  = 0.3412943E-01-0.557E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2465


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.282509  see above
  kinetic energy EKIN   =        10.221297
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.57 K)
  nose potential ES     =       -10.298639
  nose kinetic   EPS    =         0.005139
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354712 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.6029
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6410.04 KBytes
  max/ min on nodes  :        803.20        798.71

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1740: real time    6.6442


--------------------------------------- Iteration   2998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5306: real time    1.5308
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7059: real time    1.7495

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1718713E-02  (-0.9714993E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0613208 magnetization 

  free energy =  -0.461284227510E+03  energy without entropy=  -0.461026626818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1296
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0598: real time    1.0603
       DOS:  cpu time    0.0024: real time    0.0052
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2383: real time    1.2876

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5664724E-05  (-0.5629303E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0613083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.461284233174E+03  energy without entropy=  -0.461026634063E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9069: real time    0.9070
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0328: real time    1.0526

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2978595E-07  (-0.1164947E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0613083 magnetization 

  free energy =  -0.461284233204E+03  energy without entropy=  -0.461026633805E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.94139  -623.95162  -628.21276    -0.19546     0.17872    -2.06325
  Hartree     4.17607     5.07174     4.90098    -0.53120     0.32620    -1.13597
  E(xc)    -439.52305  -439.51508  -439.47640     0.00363    -0.01460     0.00001
  Local      23.94001    22.11759    22.31312     0.79945    -1.02263     2.60274
  n-local   376.87190   376.87190   376.87190     0.00000     0.00000     0.00000
  augment    17.15014    17.15014    17.15014     0.00000     0.00000     0.00000
  Kinetic   623.05893   621.01695   620.08415    -0.40347     0.33246     0.07019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82112    10.85012     5.71963    -0.32705    -0.19985    -0.52628
  in kB       2.76983     3.40693     1.79596    -0.10269    -0.06275    -0.16525
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.80 kB
  Total+kin.     4.870       5.556       3.987      -0.056      -0.058      -0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28423320 eV

  energy  without entropy=     -461.02663381  energy(sigma->0) =     -461.15543350
 
 d Force = 0.1683722E-02[-0.179E-01, 0.212E-01]  d Energy = 0.1724333E-02-0.406E-04
 d Force = 0.2744300E-01[-0.133E-01, 0.682E-01]  d Ewald  = 0.2744824E-01-0.525E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2328


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.284233  see above
  kinetic energy EKIN   =        10.267757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.01 K)
  nose potential ES     =       -10.341128
  nose kinetic   EPS    =         0.002564
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355040 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.6083
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6411.41 KBytes
  max/ min on nodes  :        802.93        799.49

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9704: real time    6.4562


--------------------------------------- Iteration   2999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1250
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5955: real time    1.5959
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7712: real time    1.8162

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2097114E-02  (-0.1051339E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0613717 magnetization 

  free energy =  -0.461282136061E+03  energy without entropy=  -0.461024898348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1065: real time    0.1350
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0614: real time    1.0618
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0056: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2933

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1195274E-04  (-0.1191815E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0613612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  0.6860

  free energy =  -0.461282148013E+03  energy without entropy=  -0.461024914170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1088: real time    0.1474
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.9726: real time    0.9731
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.1101: real time    1.1494

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9971836E-07  (-0.2074761E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0613612 magnetization 

  free energy =  -0.461282148113E+03  energy without entropy=  -0.461024911974E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.93340  -623.93163  -628.26078    -0.23817     0.22387    -2.14757
  Hartree     4.15299     5.10263     4.86826    -0.54854     0.32793    -1.13490
  E(xc)    -439.52792  -439.51398  -439.47710     0.00255    -0.01537     0.00089
  Local      23.94650    22.06203    22.40966     0.82179    -1.04211     2.64943
  n-local   376.86917   376.86917   376.86917     0.00000     0.00000     0.00000
  augment    17.15057    17.15057    17.15057     0.00000     0.00000     0.00000
  Kinetic   623.02981   620.93757   620.20347    -0.37377     0.34684     0.08342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77622    10.76486     5.85175    -0.33614    -0.15884    -0.54873
  in kB       2.75573     3.38016     1.83745    -0.10555    -0.04988    -0.17230
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.81 kB
  Total+kin.     4.864       5.540       4.032      -0.047      -0.054      -0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28214811 eV

  energy  without entropy=     -461.02491197  energy(sigma->0) =     -461.15353004
 
 d Force =-0.2098649E-02[-0.218E-01, 0.176E-01]  d Energy =-0.2085091E-02-0.136E-04
 d Force = 0.2004306E-01[-0.209E-01, 0.610E-01]  d Ewald  = 0.2004844E-01-0.538E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2351


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.282148  see above
  kinetic energy EKIN   =        10.294652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.85 K)
  nose potential ES     =       -10.368520
  nose kinetic   EPS    =         0.000800
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355217 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5967
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6411.41 KBytes
  max/ min on nodes  :        802.85        799.45

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1305: real time    6.6082


--------------------------------------- Iteration   3000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5367: real time    1.5372
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7123: real time    1.7556

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.6213109E-02  (-0.9053707E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0614288 magnetization 

  free energy =  -0.461275934904E+03  energy without entropy=  -0.461019042576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.1410: real time    1.1416
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3310: real time    1.3504

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.4667432E-05  (-0.4622459E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0614212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704

  free energy =  -0.461275939572E+03  energy without entropy=  -0.461019047106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1123
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9072: real time    0.9074
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0336: real time    1.0488

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1534818E-07  (-0.9780022E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0614212 magnetization 

  free energy =  -0.461275939556E+03  energy without entropy=  -0.461019047347E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.92666  -623.91166  -628.29966    -0.28424     0.26343    -2.22297
  Hartree     4.13059     5.13482     4.83751    -0.56334     0.32759    -1.13166
  E(xc)    -439.53472  -439.51328  -439.47943     0.00173    -0.01617     0.00166
  Local      23.95204    22.00104    22.49828     0.84318    -1.05790     2.69060
  n-local   376.86800   376.86800   376.86800     0.00000     0.00000     0.00000
  augment    17.15105    17.15105    17.15105     0.00000     0.00000     0.00000
  Kinetic   622.99998   620.85325   620.33813    -0.34650     0.36164     0.09761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72878    10.67173     6.00239    -0.34918    -0.12141    -0.56476
  in kB       2.74083     3.35092     1.88475    -0.10964    -0.03812    -0.17733
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.82 kB
  Total+kin.     4.854       5.518       4.078      -0.041      -0.050      -0.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27593956 eV

  energy  without entropy=     -461.01904735  energy(sigma->0) =     -461.14749345
 
 d Force =-0.6241239E-02[-0.261E-01, 0.137E-01]  d Energy =-0.6208557E-02-0.327E-04
 d Force = 0.1216572E-01[-0.289E-01, 0.533E-01]  d Ewald  = 0.1217100E-01-0.527E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.275940  see above
  kinetic energy EKIN   =        10.300781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.04 K)
  nose potential ES     =       -10.380152
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355283 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5778
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6408.55 KBytes
  max/ min on nodes  :        802.38        799.45

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0612: real time    6.4714


--------------------------------------- Iteration   3001(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5733: real time    1.5737
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7495: real time    1.7901

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1066925E-01  (-0.8812348E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0614945 magnetization 

  free energy =  -0.461265270319E+03  energy without entropy=  -0.461008685161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3001(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1170
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0818: real time    1.0820
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2777: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7279722E-05  (-0.7201037E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0614959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5898
  0.5898

  free energy =  -0.461265277599E+03  energy without entropy=  -0.461008691848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3001(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1261
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9741: real time    0.9745
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1026: real time    1.1297

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3257355E-08  (-0.1639663E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0614959 magnetization 

  free energy =  -0.461265277602E+03  energy without entropy=  -0.461008692025E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.92151  -623.89205  -628.32849    -0.33302     0.29684    -2.28896
  Hartree     4.10727     5.16944     4.80849    -0.57563     0.32495    -1.12626
  E(xc)    -439.54236  -439.51285  -439.48394     0.00116    -0.01700     0.00232
  Local      23.95884    21.93376    22.57821     0.86371    -1.06965     2.72589
  n-local   376.86557   376.86557   376.86557     0.00000     0.00000     0.00000
  augment    17.15165    17.15165    17.15165     0.00000     0.00000     0.00000
  Kinetic   622.96943   620.76535   620.48722    -0.32156     0.37679     0.11281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67739    10.56938     6.16722    -0.36534    -0.08806    -0.57420
  in kB       2.72469     3.31878     1.93650    -0.11472    -0.02765    -0.18030
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.82 kB
  Total+kin.     4.839       5.488       4.124      -0.037      -0.047      -0.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26527760 eV

  energy  without entropy=     -461.00869203  energy(sigma->0) =     -461.13698481
 
 d Force =-0.1070955E-01[-0.308E-01, 0.933E-02]  d Energy =-0.1066195E-01-0.476E-04
 d Force = 0.4064856E-02[-0.371E-01, 0.452E-01]  d Ewald  = 0.4070090E-02-0.523E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2208


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.265278  see above
  kinetic energy EKIN   =        10.285617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.57 K)
  nose potential ES     =       -10.375873
  nose kinetic   EPS    =         0.000305
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355229 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3813: real time    0.6108
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6407.85 KBytes
  max/ min on nodes  :        802.07        799.41

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1323: real time    6.5712


--------------------------------------- Iteration   3002(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5867: real time    1.5872
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7625: real time    1.8029

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1533303E-01  (-0.8933234E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0615892 magnetization 

  free energy =  -0.461249944567E+03  energy without entropy=  -0.460993616625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3002(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0724: real time    1.0726
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2645: real time    1.2845

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8010501E-05  (-0.7982001E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0615960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6246
  0.6246

  free energy =  -0.461249952577E+03  energy without entropy=  -0.460993624141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3002(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1215
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    0.9475: real time    0.9478
       DOS:  cpu time    0.0023: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.0790: real time    1.1137

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.6432174E-07  (-0.1432974E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0615960 magnetization 

  free energy =  -0.461249952641E+03  energy without entropy=  -0.460993625089E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3336: real time    0.3397
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.3048
    FORHAR:  cpu time    0.2272: real time    0.2441
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0155
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.91829  -623.87323  -628.34657    -0.38383     0.32361    -2.34511
  Hartree     4.08411     5.20494     4.78197    -0.58533     0.32004    -1.11863
  E(xc)    -439.54975  -439.51275  -439.49100     0.00082    -0.01789     0.00291
  Local      23.96623    21.86254    22.64779     0.88352    -1.07725     2.75495
  n-local   376.87238   376.87238   376.87238     0.00000     0.00000     0.00000
  augment    17.15243    17.15243    17.15243     0.00000     0.00000     0.00000
  Kinetic   622.93949   620.67437   620.64897    -0.29950     0.39224     0.12881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63512    10.46920     6.35448    -0.38431    -0.05925    -0.57707
  in kB       2.71142     3.28732     1.99530    -0.12067    -0.01861    -0.18120
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.82 kB
  Total+kin.     4.823       5.453       4.172      -0.035      -0.046      -0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24995264 eV

  energy  without entropy=     -460.99362509  energy(sigma->0) =     -461.12178887
 
 d Force =-0.1533183E-01[-0.354E-01, 0.477E-02]  d Energy =-0.1532496E-01-0.687E-05
 d Force =-0.3976106E-02[-0.451E-01, 0.371E-01]  d Ewald  =-0.3971289E-02-0.482E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.7305


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0376

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.249953  see above
  kinetic energy EKIN   =        10.249460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.45 K)
  nose potential ES     =       -10.356056
  nose kinetic   EPS    =         0.001547
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355001 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.5520
    FEWALD:  cpu time    0.0236: real time    0.0279

 real space projection operators:
  total allocation   :       6408.05 KBytes
  max/ min on nodes  :        802.73        798.79

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0879: real time    7.2478


--------------------------------------- Iteration   3003(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1350
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    1.5468: real time    1.5475
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7230: real time    1.7795

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1997990E-01  (-0.8752854E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0617172 magnetization 

  free energy =  -0.461229972676E+03  energy without entropy=  -0.460973841207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3003(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1203
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0485: real time    1.0490
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2432: real time    1.2650

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5381894E-05  (-0.5347098E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0617209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535

  free energy =  -0.461229978058E+03  energy without entropy=  -0.460973847287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3003(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9538: real time    0.9541
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0827: real time    1.1012

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2804882E-08  (-0.1052918E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0617209 magnetization 

  free energy =  -0.461229978061E+03  energy without entropy=  -0.460973846659E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0700: real time    0.0700
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.91732  -623.85566  -628.35340    -0.43600     0.34328    -2.39108
  Hartree     4.06010     5.24183     4.75767    -0.59237     0.31281    -1.10868
  E(xc)    -439.55603  -439.51339  -439.50064     0.00068    -0.01886     0.00345
  Local      23.97588    21.78756    22.70657     0.90248    -1.08046     2.77737
  n-local   376.88652   376.88652   376.88652     0.00000     0.00000     0.00000
  augment    17.15339    17.15339    17.15339     0.00000     0.00000     0.00000
  Kinetic   622.91023   620.58134   620.82189    -0.28021     0.40804     0.14560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60127    10.37009     6.56050    -0.40543    -0.03519    -0.57335
  in kB       2.70080     3.25620     2.05999    -0.12730    -0.01105    -0.18003
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.81 kB
  Total+kin.     4.805       5.414       4.222      -0.035      -0.045      -0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22997806 eV

  energy  without entropy=     -460.97384666  energy(sigma->0) =     -461.10191236
 
 d Force =-0.2000876E-01[-0.402E-01, 0.173E-03]  d Energy =-0.1997458E-01-0.342E-04
 d Force =-0.1169139E-01[-0.526E-01, 0.292E-01]  d Ewald  =-0.1168717E-01-0.423E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2132


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.229978  see above
  kinetic energy EKIN   =        10.193350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.70 K)
  nose potential ES     =       -10.321593
  nose kinetic   EPS    =         0.003546
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354675 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5480
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6405.82 KBytes
  max/ min on nodes  :        802.27        799.18

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0526: real time    6.6321


--------------------------------------- Iteration   3004(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1257
    SETDIJ:  cpu time    0.0265: real time    0.0273
     EDDAV:  cpu time    1.5410: real time    1.5415
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7164: real time    1.7634

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2455216E-01  (-0.8734747E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0618647 magnetization 

  free energy =  -0.461205425896E+03  energy without entropy=  -0.460949421829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3004(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1263
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2818

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6583844E-05  (-0.6562254E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0618734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6401
  0.6401

  free energy =  -0.461205432480E+03  energy without entropy=  -0.460949428939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3004(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9192: real time    0.9200
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0444: real time    1.0649

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4874028E-07  (-0.1293543E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0618734 magnetization 

  free energy =  -0.461205432529E+03  energy without entropy=  -0.460949428057E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.91896  -623.83987  -628.34877    -0.48887     0.35548    -2.42664
  Hartree     4.03604     5.27872     4.73624    -0.59676     0.30333    -1.09639
  E(xc)    -439.56079  -439.51533  -439.51246     0.00072    -0.01992     0.00400
  Local      23.98756    21.71121    22.75330     0.92065    -1.07917     2.79285
  n-local   376.89937   376.89937   376.89937     0.00000     0.00000     0.00000
  augment    17.15460    17.15460    17.15460     0.00000     0.00000     0.00000
  Kinetic   622.88250   620.48677   621.00394    -0.26399     0.42418     0.16293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56885    10.26397     6.77473    -0.42825    -0.01611    -0.56324
  in kB       2.69061     3.22288     2.12726    -0.13447    -0.00506    -0.17686
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.81 kB
  Total+kin.     4.785       5.368       4.271      -0.037      -0.046      -0.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20543253 eV

  energy  without entropy=     -460.94942806  energy(sigma->0) =     -461.07743029
 
 d Force =-0.2453178E-01[-0.446E-01,-0.446E-02]  d Energy =-0.2454553E-01 0.137E-04
 d Force =-0.1879859E-01[-0.595E-01, 0.219E-01]  d Ewald  =-0.1879459E-01-0.399E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.205433  see above
  kinetic energy EKIN   =        10.119121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.40 K)
  nose potential ES     =       -10.273869
  nose kinetic   EPS    =         0.005997
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354184 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5866
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6406.21 KBytes
  max/ min on nodes  :        802.62        799.30

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9916: real time    6.4270


--------------------------------------- Iteration   3005(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1277
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.5852: real time    1.5859
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7609: real time    1.8092

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2869110E-01  (-0.9016656E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0620302 magnetization 

  free energy =  -0.461176741380E+03  energy without entropy=  -0.460920789826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3005(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1166: real time    0.1352
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0695: real time    1.0701
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    1.2812: real time    1.3019

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7850228E-05  (-0.7828964E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0620362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262

  free energy =  -0.461176749231E+03  energy without entropy=  -0.460920795774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3005(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1183
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9165: real time    0.9170
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0441: real time    1.0649

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3775540E-07  (-0.1538852E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0620362 magnetization 

  free energy =  -0.461176749268E+03  energy without entropy=  -0.460920796018E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2956: real time    0.2960
    FORHAR:  cpu time    0.2276: real time    0.2282
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.92353  -623.82641  -628.33263    -0.54184     0.35987    -2.45165
  Hartree     4.01086     5.31601     4.71726    -0.59862     0.29146    -1.08181
  E(xc)    -439.56406  -439.51908  -439.52575     0.00095    -0.02105     0.00455
  Local      24.00323    21.63388    22.78796     0.93802    -1.07305     2.80128
  n-local   376.92187   376.92187   376.92187     0.00000     0.00000     0.00000
  augment    17.15592    17.15592    17.15592     0.00000     0.00000     0.00000
  Kinetic   622.85555   620.39152   621.19344    -0.25048     0.44079     0.18078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54835    10.16222     7.00658    -0.45197    -0.00198    -0.54686
  in kB       2.68418     3.19093     2.20006    -0.14192    -0.00062    -0.17171
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.80 kB
  Total+kin.     4.765       5.320       4.322      -0.040      -0.047      -0.282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17674927 eV

  energy  without entropy=     -460.92079602  energy(sigma->0) =     -461.04877264
 
 d Force =-0.2868818E-01[-0.487E-01,-0.870E-02]  d Energy =-0.2868326E-01-0.492E-05
 d Force =-0.2503552E-01[-0.654E-01, 0.153E-01]  d Ewald  =-0.2503218E-01-0.333E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.176749  see above
  kinetic energy EKIN   =        10.029315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.61 K)
  nose potential ES     =       -10.214714
  nose kinetic   EPS    =         0.008537
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353611 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5951
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        802.54        798.67

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0826: real time    6.5525


--------------------------------------- Iteration   3006(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5485: real time    1.5495
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7243: real time    1.7631

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.3243817E-01  (-0.8996262E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0621952 magnetization 

  free energy =  -0.461144311056E+03  energy without entropy=  -0.460888333952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3006(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0595: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2742

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6779504E-05  (-0.6767990E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0622061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.461144317836E+03  energy without entropy=  -0.460888339718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3006(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9870: real time    0.9875
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1168: real time    1.1293

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4625917E-07  (-0.1273868E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0622061 magnetization 

  free energy =  -0.461144317882E+03  energy without entropy=  -0.460888339131E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.93136  -623.81583  -628.30522    -0.59431     0.35623    -2.46609
  Hartree     3.98521     5.35227     4.70163    -0.59827     0.27719    -1.06501
  E(xc)    -439.56631  -439.52468  -439.53973     0.00138    -0.02221     0.00510
  Local      24.02299    21.55810    22.80940     0.95487    -1.06188     2.80257
  n-local   376.93764   376.93764   376.93764     0.00000     0.00000     0.00000
  augment    17.15732    17.15732    17.15732     0.00000     0.00000     0.00000
  Kinetic   622.82962   620.29587   621.38854    -0.23972     0.45790     0.19902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52361    10.04921     7.23809    -0.47605     0.00723    -0.52442
  in kB       2.67641     3.15545     2.27276    -0.14948     0.00227    -0.16467
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.79 kB
  Total+kin.     4.741       5.264       4.370      -0.044      -0.049      -0.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14431788 eV

  energy  without entropy=     -460.88833913  energy(sigma->0) =     -461.01632851
 
 d Force =-0.3245018E-01[-0.523E-01,-0.126E-01]  d Energy =-0.3243139E-01-0.188E-04
 d Force =-0.3016072E-01[-0.701E-01, 0.974E-02]  d Ewald  =-0.3015845E-01-0.227E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2127


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.144318  see above
  kinetic energy EKIN   =         9.926894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.42 K)
  nose potential ES     =       -10.146343
  nose kinetic   EPS    =         0.010797
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352970 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5919
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        802.50        797.85

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0826: real time    6.4915


--------------------------------------- Iteration   3007(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5347: real time    1.5352
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7104: real time    1.7511

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3567175E-01  (-0.9271250E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0623676 magnetization 

  free energy =  -0.461108646087E+03  energy without entropy=  -0.460852567718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3007(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0824: real time    1.0827
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2747: real time    1.2917

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7007842E-05  (-0.6954120E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0623830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5738
  0.5738

  free energy =  -0.461108653095E+03  energy without entropy=  -0.460852572988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3007(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1222
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9956: real time    0.9963
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1254: real time    1.1481

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.6442406E-08  (-0.1502099E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0623830 magnetization 

  free energy =  -0.461108653102E+03  energy without entropy=  -0.460852573480E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3348
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.94275  -623.80871  -628.26698    -0.64576     0.34437    -2.47006
  Hartree     3.95815     5.38784     4.68844    -0.59584     0.26052    -1.04603
  E(xc)    -439.56816  -439.53168  -439.55384     0.00196    -0.02333     0.00566
  Local      24.04866    21.48427    22.81860     0.97110    -1.04543     2.79663
  n-local   376.96272   376.96272   376.96272     0.00000     0.00000     0.00000
  augment    17.15878    17.15878    17.15878     0.00000     0.00000     0.00000
  Kinetic   622.80379   620.20069   621.58767    -0.23114     0.47563     0.21763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50969     9.94242     7.48391    -0.49969     0.01176    -0.49617
  in kB       2.67204     3.12192     2.34994    -0.15690     0.00369    -0.15580
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.78 kB
  Total+kin.     4.718       5.208       4.421      -0.050      -0.053      -0.291


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10865310 eV

  energy  without entropy=     -460.85257348  energy(sigma->0) =     -460.98061329
 
 d Force =-0.3569162E-01[-0.554E-01,-0.160E-01]  d Energy =-0.3566478E-01-0.268E-04
 d Force =-0.3396998E-01[-0.734E-01, 0.544E-02]  d Ewald  =-0.3396850E-01-0.148E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.108653  see above
  kinetic energy EKIN   =         9.815207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.95 K)
  nose potential ES     =       -10.071283
  nose kinetic   EPS    =         0.012454
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352275 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6228
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        802.77        797.46

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1010: real time    6.5460


--------------------------------------- Iteration   3008(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1368
    SETDIJ:  cpu time    0.0267: real time    0.0279
     EDDAV:  cpu time    1.5776: real time    1.5780
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7539: real time    1.8117

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3831529E-01  (-0.9200014E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625513 magnetization 

  free energy =  -0.461070337805E+03  energy without entropy=  -0.460814085628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3008(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0748: real time    1.0755
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2689: real time    1.2868

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8914592E-05  (-0.8901055E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182

  free energy =  -0.461070346720E+03  energy without entropy=  -0.460814095755E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3008(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1096
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9276: real time    0.9278
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0533: real time    1.0665

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6594109E-07  (-0.1567615E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625700 magnetization 

  free energy =  -0.461070346786E+03  energy without entropy=  -0.460814094355E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2298
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.95796  -623.80562  -628.21857    -0.69573     0.32417    -2.46373
  Hartree     3.93032     5.42133     4.67817    -0.59121     0.24152    -1.02488
  E(xc)    -439.57022  -439.53921  -439.56786     0.00265    -0.02435     0.00623
  Local      24.08018    21.41476    22.81553     0.98651    -1.02353     2.78339
  n-local   376.99441   376.99441   376.99441     0.00000     0.00000     0.00000
  augment    17.16032    17.16032    17.16032     0.00000     0.00000     0.00000
  Kinetic   622.77847   620.10632   621.78861    -0.22485     0.49400     0.23642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50402     9.84081     7.73912    -0.52265     0.01182    -0.46256
  in kB       2.67026     3.09001     2.43008    -0.16411     0.00371    -0.14524
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.77 kB
  Total+kin.     4.696       5.151       4.474      -0.057      -0.057      -0.293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07034679 eV

  energy  without entropy=     -460.81409436  energy(sigma->0) =     -460.94222057
 
 d Force =-0.3831733E-01[-0.579E-01,-0.187E-01]  d Energy =-0.3830632E-01-0.110E-04
 d Force =-0.3628940E-01[-0.752E-01, 0.258E-02]  d Ewald  =-0.3628876E-01-0.647E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.070347  see above
  kinetic energy EKIN   =         9.697842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.31 K)
  nose potential ES     =        -9.992290
  nose kinetic   EPS    =         0.013269
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351525 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3810: real time    0.5900
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6404.53 KBytes
  max/ min on nodes  :        804.49        797.54

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0761: real time    6.5013


--------------------------------------- Iteration   3009(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1241
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5866: real time    1.5869
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7641: real time    1.8064

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4019870E-01  (-0.8667747E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0627444 magnetization 

  free energy =  -0.461030148020E+03  energy without entropy=  -0.460773659432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3009(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0741: real time    1.0744
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8317560E-05  (-0.8305523E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0627606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6128
  0.6128

  free energy =  -0.461030156337E+03  energy without entropy=  -0.460773665961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3009(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1115
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9745: real time    0.9751
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0877: real time    1.1159

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4886442E-07  (-0.1545725E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0627606 magnetization 

  free energy =  -0.461030156386E+03  energy without entropy=  -0.460773666899E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.97719  -623.80711  -628.16084    -0.74381     0.29558    -2.44740
  Hartree     3.90092     5.45293     4.67002    -0.58465     0.22020    -1.00170
  E(xc)    -439.57282  -439.54636  -439.58197     0.00338    -0.02526     0.00678
  Local      24.11902    21.35010    22.80164     1.00109    -0.99591     2.76295
  n-local   377.02881   377.02881   377.02881     0.00000     0.00000     0.00000
  augment    17.16188    17.16188    17.16188     0.00000     0.00000     0.00000
  Kinetic   622.75269   620.01323   621.98970    -0.22035     0.51299     0.25527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50182     9.74199     7.99774    -0.54434     0.00761    -0.42410
  in kB       2.66957     3.05898     2.51129    -0.17092     0.00239    -0.13317
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.77 kB
  Total+kin.     4.675       5.094       4.527      -0.064      -0.062      -0.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03015639 eV

  energy  without entropy=     -460.77366690  energy(sigma->0) =     -460.90191164
 
 d Force =-0.4020155E-01[-0.595E-01,-0.209E-01]  d Energy =-0.4019040E-01-0.111E-04
 d Force =-0.3700276E-01[-0.753E-01, 0.130E-02]  d Ewald  =-0.3700317E-01 0.415E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.030156  see above
  kinetic energy EKIN   =         9.578531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.60 K)
  nose potential ES     =        -9.912259
  nose kinetic   EPS    =         0.013122
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350762 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5877
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6404.96 KBytes
  max/ min on nodes  :        804.84        797.38

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1115: real time    6.5203


--------------------------------------- Iteration   3010(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5909: real time    1.5913
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7665: real time    1.8079

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4120863E-01  (-0.8109217E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0629318 magnetization 

  free energy =  -0.460988947707E+03  energy without entropy=  -0.460732165339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3010(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1185
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7679820E-05  (-0.7683180E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0629439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7040
  0.7040

  free energy =  -0.460988955386E+03  energy without entropy=  -0.460732173559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3010(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9426: real time    0.9430
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0722: real time    1.0902

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4763842E-07  (-0.1370789E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0629439 magnetization 

  free energy =  -0.460988955434E+03  energy without entropy=  -0.460732172322E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.00062  -623.81367  -628.09481    -0.78964     0.25864    -2.42144
  Hartree     3.87054     5.48136     4.66444    -0.57618     0.19669    -0.97649
  E(xc)    -439.57600  -439.55237  -439.59646     0.00416    -0.02609     0.00731
  Local      24.16485    21.29263    22.77730     1.01474    -0.96251     2.73526
  n-local   377.05913   377.05913   377.05913     0.00000     0.00000     0.00000
  augment    17.16334    17.16334    17.16334     0.00000     0.00000     0.00000
  Kinetic   622.72670   619.92115   622.18876    -0.21757     0.53238     0.27395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49645     9.64008     8.25022    -0.56449    -0.00088    -0.38141
  in kB       2.66788     3.02698     2.59057    -0.17725    -0.00028    -0.11976
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.76 kB
  Total+kin.     4.652       5.035       4.579      -0.072      -0.068      -0.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98895543 eV

  energy  without entropy=     -460.73217232  energy(sigma->0) =     -460.86056388
 
 d Force =-0.4123288E-01[-0.603E-01,-0.222E-01]  d Energy =-0.4120095E-01-0.319E-04
 d Force =-0.3605059E-01[-0.738E-01, 0.167E-02]  d Ewald  =-0.3605159E-01 0.100E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.988955  see above
  kinetic energy EKIN   =         9.461032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.95 K)
  nose potential ES     =        -9.834134
  nose kinetic   EPS    =         0.012030
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350027 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.6009
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        804.80        796.72

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0870: real time    6.5191


--------------------------------------- Iteration   3011(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5305: real time    1.5307
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7059: real time    1.7455

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.4138675E-01  (-0.7686939E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0630995 magnetization 

  free energy =  -0.460947568632E+03  energy without entropy=  -0.460690446913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3011(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1153
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0854: real time    1.0858
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2714: real time    1.2960

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6285738E-05  (-0.6246170E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160

  free energy =  -0.460947574917E+03  energy without entropy=  -0.460690450016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3011(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1117
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.8688: real time    0.8690
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9921: real time    1.0098

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.1183935E-07  (-0.1240892E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0631145 magnetization 

  free energy =  -0.460947574929E+03  energy without entropy=  -0.460690451344E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.02832  -623.82575  -628.02163    -0.83293     0.21343    -2.38629
  Hartree     3.83865     5.50684     4.66043    -0.56624     0.17100    -0.94945
  E(xc)    -439.57953  -439.55696  -439.61152     0.00499    -0.02688     0.00780
  Local      24.21850    21.24290    22.74449     1.02758    -0.92316     2.70056
  n-local   377.08707   377.08707   377.08707     0.00000     0.00000     0.00000
  augment    17.16470    17.16470    17.16470     0.00000     0.00000     0.00000
  Kinetic   622.69954   619.83029   622.38464    -0.21581     0.55199     0.29238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48911     9.53759     8.49669    -0.58241    -0.01362    -0.33501
  in kB       2.66558     2.99480     2.66796    -0.18288    -0.00428    -0.10519
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.75 kB
  Total+kin.     4.629       4.977       4.630      -0.081      -0.074      -0.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94757493 eV

  energy  without entropy=     -460.69045134  energy(sigma->0) =     -460.81901314
 
 d Force =-0.4138116E-01[-0.602E-01,-0.226E-01]  d Energy =-0.4138051E-01-0.656E-06
 d Force =-0.3339868E-01[-0.705E-01, 0.375E-02]  d Ewald  =-0.3340065E-01 0.197E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.947575  see above
  kinetic energy EKIN   =         9.348954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.47 K)
  nose potential ES     =        -9.760815
  nose kinetic   EPS    =         0.010143
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349292 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.5700
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        804.18        797.23

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9625: real time    6.3345


--------------------------------------- Iteration   3012(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.6104: real time    1.6107
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7855: real time    1.8242

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4066970E-01  (-0.8268818E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632470 magnetization 

  free energy =  -0.460906905216E+03  energy without entropy=  -0.460649403682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3012(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1010812E-04  (-0.1008443E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.6241

  free energy =  -0.460906915324E+03  energy without entropy=  -0.460649416622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3012(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.9518: real time    0.9524
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0636: real time    1.0947

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5908214E-07  (-0.1656657E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632659 magnetization 

  free energy =  -0.460906915383E+03  energy without entropy=  -0.460649413858E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3357: real time    0.3358
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.06031  -623.84376  -627.94258    -0.87347     0.16006    -2.34248
  Hartree     3.80560     5.52842     4.65843    -0.55505     0.14312    -0.92064
  E(xc)    -439.58316  -439.56030  -439.62692     0.00592    -0.02767     0.00824
  Local      24.27960    21.20286    22.70380     1.03964    -0.87764     2.65895
  n-local   377.11352   377.11352   377.11352     0.00000     0.00000     0.00000
  augment    17.16590    17.16590    17.16590     0.00000     0.00000     0.00000
  Kinetic   622.67120   619.74017   622.57565    -0.21489     0.57155     0.31043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48087     9.43531     8.73631    -0.59785    -0.03058    -0.28550
  in kB       2.66299     2.96268     2.74320    -0.18772    -0.00960    -0.08965
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.74 kB
  Total+kin.     4.608       4.920       4.682      -0.089      -0.082      -0.280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90691538 eV

  energy  without entropy=     -460.64941386  energy(sigma->0) =     -460.77816462
 
 d Force =-0.4064788E-01[-0.592E-01,-0.221E-01]  d Energy =-0.4065955E-01 0.117E-04
 d Force =-0.2906455E-01[-0.657E-01, 0.752E-02]  d Ewald  =-0.2906692E-01 0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2233


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.906915  see above
  kinetic energy EKIN   =         9.245658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.26 K)
  nose potential ES     =        -9.695067
  nose kinetic   EPS    =         0.007725
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348599 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.5699
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        804.38        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1058: real time    6.5121


--------------------------------------- Iteration   3013(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1254
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.6140: real time    1.6143
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7902: real time    1.8354

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.3906936E-01  (-0.8043066E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0633796 magnetization 

  free energy =  -0.460867845960E+03  energy without entropy=  -0.460609940319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3013(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0729: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1081238E-04  (-0.1079555E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0633928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  0.6324

  free energy =  -0.460867856772E+03  energy without entropy=  -0.460609949760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3013(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0860: real time    1.0863
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2107: real time    1.2284

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5951506E-07  (-0.1890269E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0633928 magnetization 

  free energy =  -0.460867856832E+03  energy without entropy=  -0.460609951062E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.09647  -623.86801  -627.85904    -0.91109     0.09874    -2.29054
  Hartree     3.77113     5.54613     4.65731    -0.54264     0.11335    -0.89035
  E(xc)    -439.58670  -439.56291  -439.64193     0.00695    -0.02847     0.00864
  Local      24.34850    21.17321    22.65746     1.05064    -0.82617     2.61074
  n-local   377.13373   377.13373   377.13373     0.00000     0.00000     0.00000
  augment    17.16690    17.16690    17.16690     0.00000     0.00000     0.00000
  Kinetic   622.64084   619.65102   622.76058    -0.21420     0.59084     0.32806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46644     9.32858     8.96352    -0.61033    -0.05171    -0.23345
  in kB       2.65846     2.92917     2.81454    -0.19164    -0.01624    -0.07330
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.73 kB
  Total+kin.     4.586       4.863       4.732      -0.098      -0.091      -0.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86785683 eV

  energy  without entropy=     -460.60995106  energy(sigma->0) =     -460.73890395
 
 d Force =-0.3907599E-01[-0.574E-01,-0.208E-01]  d Energy =-0.3905855E-01-0.174E-04
 d Force =-0.2311619E-01[-0.592E-01, 0.130E-01]  d Ewald  =-0.2311923E-01 0.304E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.867857  see above
  kinetic energy EKIN   =         9.154161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.41 K)
  nose potential ES     =        -9.639440
  nose kinetic   EPS    =         0.005126
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348009 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3827: real time    0.6130
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        804.69        796.91

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.2587: real time    6.6774


--------------------------------------- Iteration   3014(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1303
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5685: real time    1.5689
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7442: real time    1.7945

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3672100E-01  (-0.6653103E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634815 magnetization 

  free energy =  -0.460831135767E+03  energy without entropy=  -0.460572807246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3014(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0942: real time    1.0947
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2843: real time    1.3072

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6729240E-05  (-0.6721212E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6819
  0.6819

  free energy =  -0.460831142497E+03  energy without entropy=  -0.460572817568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3014(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9292: real time    0.9297
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0510: real time    1.0696

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3741980E-07  (-0.1272227E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634979 magnetization 

  free energy =  -0.460831142534E+03  energy without entropy=  -0.460572815295E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -629.13660  -623.89878  -627.77246    -0.94567     0.02968    -2.23106
  Hartree     3.73564     5.55915     4.65741    -0.52908     0.08166    -0.85854
  E(xc)    -439.59009  -439.56528  -439.65543     0.00809    -0.02924     0.00899
  Local      24.42454    21.15567    22.60620     1.06055    -0.76865     2.55598
  n-local   377.15884   377.15884   377.15884     0.00000     0.00000     0.00000
  augment    17.16775    17.16775    17.16775     0.00000     0.00000     0.00000
  Kinetic   622.60838   619.56242   622.93827    -0.21369     0.60956     0.34499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45697     9.22828     9.18908    -0.61981    -0.07699    -0.17965
  in kB       2.65549     2.89768     2.88537    -0.19462    -0.02417    -0.05641
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.72 kB
  Total+kin.     4.568       4.812       4.784      -0.106      -0.100      -0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83114253 eV

  energy  without entropy=     -460.57281530  energy(sigma->0) =     -460.70197891
 
 d Force =-0.3670436E-01[-0.548E-01,-0.186E-01]  d Energy =-0.3671430E-01 0.994E-05
 d Force =-0.1566704E-01[-0.513E-01, 0.199E-01]  d Ewald  =-0.1567067E-01 0.363E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.831143  see above
  kinetic energy EKIN   =         9.077115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.02 K)
  nose potential ES     =        -9.596191
  nose kinetic   EPS    =         0.002734
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347484 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3804: real time    0.6386
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        805.31        797.15

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0577: real time    6.5404


--------------------------------------- Iteration   3015(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1254
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5759: real time    1.5763
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7516: real time    1.7979

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3366574E-01  (-0.6188426E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635700 magnetization 

  free energy =  -0.460797476753E+03  energy without entropy=  -0.460538719699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3015(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0734: real time    1.0737
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2853

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6723091E-05  (-0.6699674E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600

  free energy =  -0.460797483477E+03  energy without entropy=  -0.460538725020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3015(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    0.9080: real time    0.9082
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0316: real time    1.0494

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2974730E-07  (-0.1227289E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635864 magnetization 

  free energy =  -0.460797483506E+03  energy without entropy=  -0.460538726561E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2956: real time    0.2960
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.18039  -623.93626  -627.68434    -0.97713    -0.04683    -2.16466
  Hartree     3.69895     5.56750     4.65753    -0.51471     0.04824    -0.82546
  E(xc)    -439.59334  -439.56759  -439.66619     0.00927    -0.02994     0.00928
  Local      24.50780    21.15081    22.55228     1.06934    -0.70533     2.49507
  n-local   377.17686   377.17686   377.17686     0.00000     0.00000     0.00000
  augment    17.16848    17.16848    17.16848     0.00000     0.00000     0.00000
  Kinetic   622.57270   619.47453   623.10839    -0.21271     0.62758     0.36095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.43958     9.12283     9.40152    -0.62594    -0.10629    -0.12483
  in kB       2.65002     2.86456     2.95207    -0.19654    -0.03338    -0.03920
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.72 kB
  Total+kin.     4.551       4.761       4.836      -0.113      -0.111      -0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79748351 eV

  energy  without entropy=     -460.53872656  energy(sigma->0) =     -460.66810503
 
 d Force =-0.3365132E-01[-0.516E-01,-0.157E-01]  d Energy =-0.3365903E-01 0.771E-05
 d Force =-0.6866130E-02[-0.421E-01, 0.283E-01]  d Ewald  =-0.6869561E-02 0.343E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2100


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.797484  see above
  kinetic energy EKIN   =         9.016707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.14 K)
  nose potential ES     =        -9.567224
  nose kinetic   EPS    =         0.000932
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347068 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3754: real time    0.5739
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        805.82        796.64

    ORTHCH:  cpu time    0.1005: real time    0.1006
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0237: real time    6.4255


--------------------------------------- Iteration   3016(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1237
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5805: real time    1.5809
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7573: real time    1.7985

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2987816E-01  (-0.5763424E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0636468 magnetization 

  free energy =  -0.460767605320E+03  energy without entropy=  -0.460508414834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3016(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0579: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0581: real time    0.0585
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6749758E-05  (-0.6747254E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0636539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  0.7664

  free energy =  -0.460767612070E+03  energy without entropy=  -0.460508424840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3016(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9319: real time    0.9324
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0610: real time    1.0771

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.4527146E-07  (-0.1189428E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0636539 magnetization 

  free energy =  -0.460767612115E+03  energy without entropy=  -0.460508422472E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3333: real time    0.3335
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.22738  -623.98054  -627.59616    -1.00543    -0.13046    -2.09194
  Hartree     3.66154     5.57067     4.65810    -0.49958     0.01326    -0.79132
  E(xc)    -439.59643  -439.56957  -439.67325     0.01042    -0.03053     0.00949
  Local      24.59728    21.15966    22.49646     1.07696    -0.63647     2.42845
  n-local   377.18623   377.18623   377.18623     0.00000     0.00000     0.00000
  augment    17.16902    17.16902    17.16902     0.00000     0.00000     0.00000
  Kinetic   622.53381   619.38718   623.26975    -0.21119     0.64456     0.37567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.41259     9.01116     9.59866    -0.62882    -0.13964    -0.06966
  in kB       2.64155     2.82950     3.01398    -0.19745    -0.04385    -0.02187
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.71 kB
  Total+kin.     4.534       4.713       4.888      -0.121      -0.122      -0.245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76761211 eV

  energy  without entropy=     -460.50842247  energy(sigma->0) =     -460.63801729
 
 d Force =-0.2988988E-01[-0.476E-01,-0.122E-01]  d Energy =-0.2987139E-01-0.185E-04
 d Force = 0.3107039E-02[-0.318E-01, 0.380E-01]  d Ewald  = 0.3103271E-02 0.377E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.767612  see above
  kinetic energy EKIN   =         8.974793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.84 K)
  nose potential ES     =        -9.554028
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346799 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3747: real time    0.5698
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        806.21        796.48

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0402: real time    6.4450


--------------------------------------- Iteration   3017(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1228
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5406: real time    1.5412
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0581: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7151: real time    1.7584

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2546112E-01  (-0.5384471E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636878 magnetization 

  free energy =  -0.460742150945E+03  energy without entropy=  -0.460482533784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3017(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1143
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0611: real time    1.0615
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5247568E-05  (-0.5219864E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788

  free energy =  -0.460742156193E+03  energy without entropy=  -0.460482538722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3017(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8993: real time    0.8997
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.0256: real time    1.0389

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1140234E-07  (-0.9766045E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636924 magnetization 

  free energy =  -0.460742156204E+03  energy without entropy=  -0.460482539715E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.27699  -624.03166  -627.50946    -1.03057    -0.22082    -2.01354
  Hartree     3.62353     5.56872     4.65801    -0.48407    -0.02309    -0.75627
  E(xc)    -439.59914  -439.57048  -439.67633     0.01150    -0.03098     0.00958
  Local      24.69242    21.18233    22.44109     1.08345    -0.56247     2.35656
  n-local   377.19839   377.19839   377.19839     0.00000     0.00000     0.00000
  augment    17.16932    17.16932    17.16932     0.00000     0.00000     0.00000
  Kinetic   622.49060   619.30076   623.42199    -0.20857     0.66042     0.38896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.38663     8.90588     9.79152    -0.62826    -0.17694    -0.01471
  in kB       2.63340     2.79644     3.07453    -0.19727    -0.05556    -0.00462
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.71 kB
  Total+kin.     4.521       4.670       4.942      -0.127      -0.135      -0.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74215620 eV

  energy  without entropy=     -460.48253971  energy(sigma->0) =     -460.61234796
 
 d Force =-0.2543283E-01[-0.429E-01,-0.792E-02]  d Energy =-0.2545591E-01 0.231E-04
 d Force = 0.1402247E-01[-0.207E-01, 0.487E-01]  d Ewald  = 0.1401914E-01 0.333E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2153


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.742156  see above
  kinetic energy EKIN   =         8.952860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.16 K)
  nose potential ES     =        -9.557639
  nose kinetic   EPS    =         0.000316
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346619 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.6104
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        806.33        796.05

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9827: real time    6.4024


--------------------------------------- Iteration   3018(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1221
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5257: real time    1.5259
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7011: real time    1.7432

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2052485E-01  (-0.5185055E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636919 magnetization 

  free energy =  -0.460721631346E+03  energy without entropy=  -0.460461592393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3018(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1180
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0839: real time    1.0843
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2735: real time    1.2962

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5973188E-05  (-0.5950003E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494

  free energy =  -0.460721637319E+03  energy without entropy=  -0.460461602895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3018(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1244
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8854: real time    0.8857
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0130: real time    1.0398

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2479419E-07  (-0.1153250E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0636960 magnetization 

  free energy =  -0.460721637344E+03  energy without entropy=  -0.460461600170E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2278: real time    0.2282
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.32849  -624.08955  -627.42571    -1.05257    -0.31744    -1.93004
  Hartree     3.58522     5.56138     4.65754    -0.46809    -0.06065    -0.72046
  E(xc)    -439.60099  -439.56933  -439.67586     0.01250    -0.03131     0.00955
  Local      24.79204    21.21920    22.38730     1.08852    -0.48370     2.27987
  n-local   377.20608   377.20608   377.20608     0.00000     0.00000     0.00000
  augment    17.16932    17.16932    17.16932     0.00000     0.00000     0.00000
  Kinetic   622.44317   619.21531   623.56391    -0.20479     0.67485     0.40044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35487     8.80091     9.97109    -0.62443    -0.21826     0.03935
  in kB       2.62342     2.76348     3.13092    -0.19607    -0.06853     0.01236
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.71 kB
  Total+kin.     4.511       4.632       4.997      -0.133      -0.149      -0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72163734 eV

  energy  without entropy=     -460.46160017  energy(sigma->0) =     -460.59161876
 
 d Force =-0.2050963E-01[-0.380E-01,-0.306E-02]  d Energy =-0.2051886E-01 0.923E-05
 d Force = 0.2564381E-01[-0.892E-02, 0.602E-01]  d Ewald  = 0.2564102E-01 0.279E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.721637  see above
  kinetic energy EKIN   =         8.951802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.13 K)
  nose potential ES     =        -9.578597
  nose kinetic   EPS    =         0.001843
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346589 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.6099
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        806.95        795.20

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9857: real time    6.4172


--------------------------------------- Iteration   3019(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5744: real time    1.5747
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7491: real time    1.7882

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1527988E-01  (-0.5398542E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636626 magnetization 

  free energy =  -0.460706357434E+03  energy without entropy=  -0.460445909259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3019(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1078
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2615

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6535147E-05  (-0.6514348E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673

  free energy =  -0.460706363969E+03  energy without entropy=  -0.460445915706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3019(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1068
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8780: real time    0.8784
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9982: real time    1.0154

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3866444E-07  (-0.1136369E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636674 magnetization 

  free energy =  -0.460706364008E+03  energy without entropy=  -0.460445917065E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3345
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2957: real time    0.2962
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.38102  -624.15408  -627.34635    -1.07143    -0.41983    -1.84207
  Hartree     3.54679     5.54860     4.65572    -0.45180    -0.09913    -0.68416
  E(xc)    -439.60132  -439.56523  -439.67288     0.01340    -0.03158     0.00943
  Local      24.89516    21.27016    22.33741     1.09203    -0.40084     2.19896
  n-local   377.21113   377.21113   377.21113     0.00000     0.00000     0.00000
  augment    17.16908    17.16908    17.16908     0.00000     0.00000     0.00000
  Kinetic   622.39105   619.13164   623.69484    -0.19948     0.68779     0.40990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.31939     8.69981    10.13746    -0.61728    -0.26360     0.09206
  in kB       2.61229     2.73174     3.18316    -0.19383    -0.08277     0.02891
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.72 kB
  Total+kin.     4.504       4.600       5.052      -0.138      -0.164      -0.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70636401 eV

  energy  without entropy=     -460.44591707  energy(sigma->0) =     -460.57614054
 
 d Force =-0.1525370E-01[-0.326E-01, 0.214E-02]  d Energy =-0.1527334E-01 0.196E-04
 d Force = 0.3770766E-01[ 0.316E-02, 0.723E-01]  d Ewald  = 0.3770479E-01 0.287E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2187


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.706364  see above
  kinetic energy EKIN   =         8.972019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.76 K)
  nose potential ES     =        -9.616929
  nose kinetic   EPS    =         0.004587
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346688 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6054
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        807.42        795.62

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9770: real time    6.4113


--------------------------------------- Iteration   3020(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1290
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5493: real time    1.5499
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7246: real time    1.7734

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.9823735E-02  (-0.6100903E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0636066 magnetization 

  free energy =  -0.460696540234E+03  energy without entropy=  -0.460435689990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3020(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0613: real time    1.0616
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5417317E-05  (-0.5379083E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0636044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6322
  0.6322

  free energy =  -0.460696545652E+03  energy without entropy=  -0.460435700179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3020(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8624: real time    0.8626
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9926: real time    1.0096

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.8149073E-08  (-0.1086230E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0636044 magnetization 

  free energy =  -0.460696545643E+03  energy without entropy=  -0.460435697583E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.43359  -624.22502  -627.27278    -1.08719    -0.52740    -1.75020
  Hartree     3.50893     5.53027     4.65291    -0.43530    -0.13844    -0.64750
  E(xc)    -439.59953  -439.55770  -439.66870     0.01422    -0.03184     0.00927
  Local      24.99989    21.33521    22.29239     1.09385    -0.31437     2.11431
  n-local   377.21127   377.21127   377.21127     0.00000     0.00000     0.00000
  augment    17.16857    17.16857    17.16857     0.00000     0.00000     0.00000
  Kinetic   622.33468   619.05009   623.81382    -0.19269     0.69915     0.41699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.27873     8.60119    10.28598    -0.60709    -0.31291     0.14287
  in kB       2.59952     2.70077     3.22979    -0.19063    -0.09825     0.04486
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.73 kB
  Total+kin.     4.500       4.573       5.105      -0.143      -0.181      -0.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69654564 eV

  energy  without entropy=     -460.43569758  energy(sigma->0) =     -460.56612161
 
 d Force =-0.9826058E-02[-0.273E-01, 0.763E-02]  d Energy =-0.9818365E-02-0.769E-05
 d Force = 0.4993429E-01[ 0.153E-01, 0.846E-01]  d Ewald  = 0.4993232E-01 0.197E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.696546  see above
  kinetic energy EKIN   =         9.013372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.04 K)
  nose potential ES     =        -9.672136
  nose kinetic   EPS    =         0.008358
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346952 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5759
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6408.63 KBytes
  max/ min on nodes  :        807.58        796.84

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9558: real time    6.3507


--------------------------------------- Iteration   3021(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.2604: real time    1.2606
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4347: real time    1.4758

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.4348385E-02  (-0.5927931E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635148 magnetization 

  free energy =  -0.460692197266E+03  energy without entropy=  -0.460430953640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3021(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1030: real time    0.1138
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.1242: real time    1.1245
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3187: real time    1.3301

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2890100E-05  (-0.2846340E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.6502

  free energy =  -0.460692200156E+03  energy without entropy=  -0.460430956903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3021(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1237
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8498: real time    0.8500
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9738: real time    1.0023

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2327351E-07  (-0.6701467E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635069 magnetization 

  free energy =  -0.460692200133E+03  energy without entropy=  -0.460430957897E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0642
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -629.48506  -624.30206  -627.20629    -1.09984    -0.63951    -1.65501
  Hartree     3.47185     5.50641     4.64839    -0.41879    -0.17811    -0.61085
  E(xc)    -439.59527  -439.54689  -439.66446     0.01497    -0.03210     0.00915
  Local      25.10498    21.41393    22.25408     1.09393    -0.22535     2.02668
  n-local   377.21052   377.21052   377.21052     0.00000     0.00000     0.00000
  augment    17.16779    17.16779    17.16779     0.00000     0.00000     0.00000
  Kinetic   622.27372   618.97141   623.92067    -0.18421     0.70896     0.42146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23703     8.50961    10.41920    -0.59394    -0.36611     0.19142
  in kB       2.58642     2.67201     3.27162    -0.18650    -0.11496     0.06011
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.74 kB
  Total+kin.     4.499       4.552       5.158      -0.146      -0.198      -0.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69220013 eV

  energy  without entropy=     -460.43095790  energy(sigma->0) =     -460.56157902
 
 d Force =-0.4378768E-02[-0.219E-01, 0.131E-01]  d Energy =-0.4345510E-02-0.333E-04
 d Force = 0.6203732E-01[ 0.272E-01, 0.969E-01]  d Ewald  = 0.6203555E-01 0.177E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2211


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.692200  see above
  kinetic energy EKIN   =         9.075192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.96 K)
  nose potential ES     =        -9.743198
  nose kinetic   EPS    =         0.012833
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347373 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3751: real time    0.5754
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6406.99 KBytes
  max/ min on nodes  :        807.38        796.64

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.7081: real time    6.1115


--------------------------------------- Iteration   3022(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1223
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5515: real time    1.5520
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7274: real time    1.7695

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9383782E-03  (-0.6123157E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0633913 magnetization 

  free energy =  -0.460693138535E+03  energy without entropy=  -0.460431502677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3022(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0709: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5337163E-05  (-0.5298735E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0633815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.460693143872E+03  energy without entropy=  -0.460431512912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3022(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1267
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8749: real time    0.8751
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0074: real time    1.0309

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1792250E-07  (-0.9873361E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0633815 magnetization 

  free energy =  -0.460693143890E+03  energy without entropy=  -0.460431510663E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.53419  -624.38487  -627.14809    -1.10940    -0.75545    -1.55704
  Hartree     3.43611     5.47728     4.64200    -0.40225    -0.21794    -0.57438
  E(xc)    -439.58865  -439.53365  -439.66080     0.01564    -0.03232     0.00910
  Local      25.20860    21.50581    22.22372     1.09204    -0.13459     1.93674
  n-local   377.19433   377.19433   377.19433     0.00000     0.00000     0.00000
  augment    17.16681    17.16681    17.16681     0.00000     0.00000     0.00000
  Kinetic   622.20881   618.89595   624.01491    -0.17416     0.71722     0.42295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18034     8.41018    10.52138    -0.57814    -0.42309     0.23737
  in kB       2.56862     2.64079     3.30371    -0.18153    -0.13285     0.07453
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.75 kB
  Total+kin.     4.498       4.534       5.206      -0.149      -0.217      -0.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69314389 eV

  energy  without entropy=     -460.43151066  energy(sigma->0) =     -460.56232728
 
 d Force = 0.9675207E-03[-0.167E-01, 0.186E-01]  d Energy = 0.9437565E-03 0.238E-04
 d Force = 0.7372634E-01[ 0.386E-01, 0.109E+00]  d Ewald  = 0.7372534E-01 0.997E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.693144  see above
  kinetic energy EKIN   =         9.156289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.48 K)
  nose potential ES     =        -9.828587
  nose kinetic   EPS    =         0.017580
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347862 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6132
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6405.59 KBytes
  max/ min on nodes  :        806.41        796.88

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.9935: real time    6.4361


--------------------------------------- Iteration   3023(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5865: real time    1.5868
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7622: real time    1.8035

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.6012431E-02  (-0.6855369E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0632394 magnetization 

  free energy =  -0.460699156303E+03  energy without entropy=  -0.460437131029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3023(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1045: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2689: real time    1.2894

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6352324E-05  (-0.6338491E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0632240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109

  free energy =  -0.460699162656E+03  energy without entropy=  -0.460437137158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3023(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1072: real time    0.1281
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8603: real time    0.8607
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9960: real time    1.0180

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3965351E-07  (-0.1047037E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0632240 magnetization 

  free energy =  -0.460699162695E+03  energy without entropy=  -0.460437138533E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2957: real time    0.2963
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.57960  -624.47299  -627.09926    -1.11585    -0.87443    -1.45684
  Hartree     3.40194     5.44274     4.63373    -0.38576    -0.25766    -0.53831
  E(xc)    -439.58020  -439.51933  -439.65772     0.01625    -0.03246     0.00913
  Local      25.30951    21.61041    22.20195     1.08805    -0.04318     1.84518
  n-local   377.17511   377.17511   377.17511     0.00000     0.00000     0.00000
  augment    17.16557    17.16557    17.16557     0.00000     0.00000     0.00000
  Kinetic   622.13973   618.82429   624.09688    -0.16253     0.72435     0.42130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12057     8.31431    10.60476    -0.55984    -0.48338     0.28046
  in kB       2.54986     2.61069     3.32989    -0.17579    -0.15178     0.08806
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.76 kB
  Total+kin.     4.500       4.522       5.250      -0.152      -0.237      -0.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69916270 eV

  energy  without entropy=     -460.43713853  energy(sigma->0) =     -460.56815061
 
 d Force = 0.6001771E-02[-0.119E-01, 0.239E-01]  d Energy = 0.6018805E-02-0.170E-04
 d Force = 0.8470874E-01[ 0.491E-01, 0.120E+00]  d Ewald  = 0.8470785E-01 0.891E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.699163  see above
  kinetic energy EKIN   =         9.254856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.54 K)
  nose potential ES     =        -9.926303
  nose kinetic   EPS    =         0.022108
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348502 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6266
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        805.39        796.25

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0161: real time    6.4701


--------------------------------------- Iteration   3024(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1296
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4240: real time    1.4243
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5997: real time    1.6489

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1063321E-01  (-0.7090700E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0630538 magnetization 

  free energy =  -0.460709795870E+03  energy without entropy=  -0.460447373025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3024(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.1298: real time    1.1300
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3185: real time    1.3360

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.3190897E-05  (-0.3154459E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0630400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733

  free energy =  -0.460709799061E+03  energy without entropy=  -0.460447381079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3024(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1151
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8653: real time    0.8655
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9867: real time    1.0092

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.8212737E-08  (-0.6711469E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0630400 magnetization 

  free energy =  -0.460709799052E+03  energy without entropy=  -0.460447378990E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0674
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.61986  -624.56596  -627.06076    -1.11917    -0.99558    -1.35495
  Hartree     3.37014     5.40350     4.62330    -0.36930    -0.29700    -0.50284
  E(xc)    -439.57071  -439.50532  -439.65472     0.01679    -0.03248     0.00918
  Local      25.40574    21.72647    22.18960     1.08182     0.04794     1.75274
  n-local   377.15057   377.15057   377.15057     0.00000     0.00000     0.00000
  augment    17.16411    17.16411    17.16411     0.00000     0.00000     0.00000
  Kinetic   622.06712   618.75689   624.16676    -0.14962     0.73046     0.41621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05563     8.21878    10.66737    -0.53947    -0.54665     0.32035
  in kB       2.52946     2.58069     3.34955    -0.16939    -0.17165     0.10059
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.77 kB
  Total+kin.     4.504       4.513       5.292      -0.153      -0.258      -0.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70979905 eV

  energy  without entropy=     -460.44737899  energy(sigma->0) =     -460.57858902
 
 d Force = 0.1062769E-01[-0.743E-02, 0.287E-01]  d Energy = 0.1063636E-01-0.867E-05
 d Force = 0.9471392E-01[ 0.587E-01, 0.131E+00]  d Ewald  = 0.9471319E-01 0.721E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.709799  see above
  kinetic energy EKIN   =         9.368564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.08 K)
  nose potential ES     =       -10.033913
  nose kinetic   EPS    =         0.025920
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349228 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5474
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        805.51        795.23

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9048: real time    6.2610


--------------------------------------- Iteration   3025(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5427: real time    1.5432
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7184: real time    1.7541

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1473851E-01  (-0.8036553E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0628479 magnetization 

  free energy =  -0.460724537570E+03  energy without entropy=  -0.460461710110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3025(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0700: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2560: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5832432E-05  (-0.5806295E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0628310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5623
  0.5623

  free energy =  -0.460724543403E+03  energy without entropy=  -0.460461717461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3025(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1339
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8959: real time    0.8962
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0212: real time    1.0545

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3770901E-07  (-0.1059266E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0628310 magnetization 

  free energy =  -0.460724543441E+03  energy without entropy=  -0.460461718624E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2965: real time    0.2967
    FORHAR:  cpu time    0.2280: real time    0.2281
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.65346  -624.66322  -627.03338    -1.11930    -1.11795    -1.25189
  Hartree     3.34087     5.35934     4.61086    -0.35284    -0.33558    -0.46836
  E(xc)    -439.56101  -439.49266  -439.65116     0.01722    -0.03239     0.00921
  Local      25.49607    21.85340    22.18690     1.07318     0.13747     1.66036
  n-local   377.12286   377.12286   377.12286     0.00000     0.00000     0.00000
  augment    17.16242    17.16242    17.16242     0.00000     0.00000     0.00000
  Kinetic   621.99115   618.69445   624.22483    -0.13577     0.73612     0.40761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98740     8.12509    10.71184    -0.51750    -0.61233     0.35693
  in kB       2.50804     2.55128     3.36351    -0.16250    -0.19227     0.11208
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.78 kB
  Total+kin.     4.510       4.508       5.330      -0.155      -0.280      -0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72454344 eV

  energy  without entropy=     -460.46171862  energy(sigma->0) =     -460.59313103
 
 d Force = 0.1472426E-01[-0.362E-02, 0.331E-01]  d Energy = 0.1474439E-01-0.201E-04
 d Force = 0.1034913E+00[ 0.669E-01, 0.140E+00]  d Ewald  = 0.1034903E+00 0.100E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.724543  see above
  kinetic energy EKIN   =         9.494542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.99 K)
  nose potential ES     =       -10.148611
  nose kinetic   EPS    =         0.028569
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350043 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3764: real time    0.5557
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        805.31        795.51

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9792: real time    6.3650


--------------------------------------- Iteration   3026(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1217
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5702: real time    1.5706
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7458: real time    1.7889

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1821449E-01  (-0.8699147E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0626180 magnetization 

  free energy =  -0.460742757894E+03  energy without entropy=  -0.460479510604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3026(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0686: real time    1.0689
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6850409E-05  (-0.6828266E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0625999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.460742764744E+03  energy without entropy=  -0.460479522665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3026(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1208
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9147: real time    0.9151
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0443: real time    1.0650

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5307356E-07  (-0.1176865E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0625999 magnetization 

  free energy =  -0.460742764797E+03  energy without entropy=  -0.460479520883E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0654
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.67892  -624.76421  -627.01775    -1.11618    -1.24055    -1.14819
  Hartree     3.31498     5.31110     4.59587    -0.33646    -0.37312    -0.43507
  E(xc)    -439.55160  -439.48177  -439.64665     0.01750    -0.03221     0.00920
  Local      25.57851    21.98940    22.19477     1.06215     0.22435     1.56880
  n-local   377.09589   377.09589   377.09589     0.00000     0.00000     0.00000
  augment    17.16056    17.16056    17.16056     0.00000     0.00000     0.00000
  Kinetic   621.91248   618.63758   624.27143    -0.12141     0.74149     0.39540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92040     8.03704    10.74263    -0.49439    -0.68003     0.39014
  in kB       2.48700     2.52363     3.37318    -0.15524    -0.21353     0.12250
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.80 kB
  Total+kin.     4.519       4.507       5.365      -0.155      -0.303      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74276480 eV

  energy  without entropy=     -460.47952088  energy(sigma->0) =     -460.61114284
 
 d Force = 0.1818937E-01[-0.404E-03, 0.368E-01]  d Energy = 0.1822136E-01-0.320E-04
 d Force = 0.1108105E+00[ 0.736E-01, 0.148E+00]  d Ewald  = 0.1108091E+00 0.141E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.742765  see above
  kinetic energy EKIN   =         9.629409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.18 K)
  nose potential ES     =       -10.267287
  nose kinetic   EPS    =         0.029719
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350923 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3748: real time    0.5863
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        805.16        796.02

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0361: real time    6.4460


--------------------------------------- Iteration   3027(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5353: real time    1.5356
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7107: real time    1.7489

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2094312E-01  (-0.8517676E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0623768 magnetization 

  free energy =  -0.460763707869E+03  energy without entropy=  -0.460500025392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3027(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1231
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0685: real time    1.0690
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2859

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4320074E-05  (-0.4272810E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0623575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299

  free energy =  -0.460763712189E+03  energy without entropy=  -0.460500031693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3027(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8840: real time    0.8844
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0121: real time    1.0261

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.7015842E-08  (-0.8227078E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0623575 magnetization 

  free energy =  -0.460763712182E+03  energy without entropy=  -0.460500033127E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.69475  -624.86831  -627.01432    -1.10973    -1.36229    -1.04439
  Hartree     3.29253     5.25869     4.57905    -0.32020    -0.40922    -0.40330
  E(xc)    -439.54246  -439.47246  -439.64109     0.01762    -0.03197     0.00916
  Local      25.65200    22.13333    22.21271     1.04872     0.30730     1.47888
  n-local   377.06713   377.06713   377.06713     0.00000     0.00000     0.00000
  augment    17.15860    17.15860    17.15860     0.00000     0.00000     0.00000
  Kinetic   621.83169   618.58716   624.30694    -0.10708     0.74722     0.37973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.85324     7.95264    10.75753    -0.47067    -0.74897     0.42007
  in kB       2.46591     2.49712     3.37786    -0.14779    -0.23518     0.13190
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.81 kB
  Total+kin.     4.529       4.510       5.396      -0.156      -0.325      -0.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76371218 eV

  energy  without entropy=     -460.50003313  energy(sigma->0) =     -460.63187265
 
 d Force = 0.2094186E-01[ 0.201E-02, 0.399E-01]  d Energy = 0.2094738E-01-0.552E-05
 d Force = 0.1165061E+00[ 0.786E-01, 0.154E+00]  d Ewald  = 0.1165038E+00 0.227E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.763712  see above
  kinetic energy EKIN   =         9.769329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.53 K)
  nose potential ES     =       -10.386614
  nose kinetic   EPS    =         0.029190
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351807 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3750: real time    0.5838
    FEWALD:  cpu time    0.0243: real time    0.0249

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        804.73        795.23

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9579: real time    6.3630


--------------------------------------- Iteration   3028(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4433: real time    1.4437
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6195: real time    1.6585

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.2290940E-01  (-0.8091179E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0621335 magnetization 

  free energy =  -0.460786621586E+03  energy without entropy=  -0.460522482690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3028(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1178
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0735: real time    1.0738
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2862

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3856022E-05  (-0.3807790E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0621131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.460786625442E+03  energy without entropy=  -0.460522493043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3028(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1056
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8549: real time    0.8553
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9767: real time    0.9895

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.9686119E-10  (-0.8022818E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0621131 magnetization 

  free energy =  -0.460786625442E+03  energy without entropy=  -0.460522490659E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.69959  -624.97488  -627.02336    -1.09986    -1.48208    -0.94102
  Hartree     3.27432     5.20319     4.55960    -0.30397    -0.44351    -0.37324
  E(xc)    -439.53308  -439.46418  -439.63453     0.01761    -0.03170     0.00912
  Local      25.71473    22.28285    22.24170     1.03277     0.38515     1.39128
  n-local   377.03218   377.03218   377.03218     0.00000     0.00000     0.00000
  augment    17.15663    17.15663    17.15663     0.00000     0.00000     0.00000
  Kinetic   621.74965   618.54404   624.33167    -0.09340     0.75340     0.36075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78334     7.86834    10.75240    -0.44685    -0.81874     0.44690
  in kB       2.44397     2.47065     3.37625    -0.14031    -0.25708     0.14033
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.82 kB
  Total+kin.     4.539       4.514       5.420      -0.156      -0.349      -0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78662544 eV

  energy  without entropy=     -460.52249066  energy(sigma->0) =     -460.65455805
 
 d Force = 0.2291227E-01[ 0.369E-02, 0.421E-01]  d Energy = 0.2291326E-01-0.992E-06
 d Force = 0.1204458E+00[ 0.819E-01, 0.159E+00]  d Ewald  = 0.1204424E+00 0.344E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.786625  see above
  kinetic energy EKIN   =         9.910082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.90 K)
  nose potential ES     =       -10.503139
  nose kinetic   EPS    =         0.026991
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352691 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5937
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        804.38        795.70

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.8559: real time    6.2482


--------------------------------------- Iteration   3029(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1264
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5929: real time    1.5934
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7685: real time    1.8147

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2411542E-01  (-0.7707086E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618939 magnetization 

  free energy =  -0.460810740863E+03  energy without entropy=  -0.460546129336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3029(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1225
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0754: real time    1.0756
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2699: real time    1.2921

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7931941E-05  (-0.7903718E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305

  free energy =  -0.460810748795E+03  energy without entropy=  -0.460546138501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3029(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1126
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9254: real time    0.9256
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0509: real time    1.0668

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6138362E-07  (-0.1403771E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618745 magnetization 

  free energy =  -0.460810748856E+03  energy without entropy=  -0.460546140033E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3358: real time    0.3362
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.69219  -625.08327  -627.04491    -1.08650    -1.59876    -0.83860
  Hartree     3.26041     5.14454     4.53865    -0.28766    -0.47578    -0.34519
  E(xc)    -439.52275  -439.45635  -439.62693     0.01753    -0.03150     0.00912
  Local      25.76578    22.43661    22.28060     1.01423     0.45692     1.30671
  n-local   377.00172   377.00172   377.00172     0.00000     0.00000     0.00000
  augment    17.15471    17.15471    17.15471     0.00000     0.00000     0.00000
  Kinetic   621.66736   618.50920   624.34574    -0.08110     0.76072     0.33896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72355     7.79567    10.73810    -0.42350    -0.88840     0.47100
  in kB       2.42519     2.44784     3.37176    -0.13298    -0.27896     0.14789
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.84 kB
  Total+kin.     4.553       4.522       5.441      -0.156      -0.372      -0.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81074886 eV

  energy  without entropy=     -460.54614003  energy(sigma->0) =     -460.67844444
 
 d Force = 0.2415075E-01[ 0.467E-02, 0.436E-01]  d Energy = 0.2412341E-01 0.273E-04
 d Force = 0.1225514E+00[ 0.833E-01, 0.162E+00]  d Ewald  = 0.1225463E+00 0.508E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.810749  see above
  kinetic energy EKIN   =        10.047279
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.16 K)
  nose potential ES     =       -10.613390
  nose kinetic   EPS    =         0.023336
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353524 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3809: real time    0.6129
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        804.41        796.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0922: real time    6.5249


--------------------------------------- Iteration   3030(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5962: real time    1.5967
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7721: real time    1.8129

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2471393E-01  (-0.7146967E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616601 magnetization 

  free energy =  -0.460835462728E+03  energy without entropy=  -0.460570356340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3030(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0736: real time    1.0740
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7272869E-05  (-0.7243368E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  0.6163

  free energy =  -0.460835470001E+03  energy without entropy=  -0.460570371383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3030(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9532: real time    0.9535
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0768: real time    1.0978

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3066270E-07  (-0.1235733E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0616352 magnetization 

  free energy =  -0.460835470031E+03  energy without entropy=  -0.460570368298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2963
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.67155  -625.19281  -627.07882    -1.06958    -1.71118    -0.73767
  Hartree     3.25144     5.08394     4.51540    -0.27114    -0.50569    -0.31937
  E(xc)    -439.51094  -439.44856  -439.61807     0.01743    -0.03143     0.00915
  Local      25.80375    22.59198    22.33016     0.99302     0.52164     1.22577
  n-local   376.97636   376.97636   376.97636     0.00000     0.00000     0.00000
  augment    17.15281    17.15281    17.15281     0.00000     0.00000     0.00000
  Kinetic   621.58582   618.48327   624.34906    -0.07084     0.76920     0.31492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.67621     7.73551    10.71540    -0.40110    -0.95746     0.49280
  in kB       2.41033     2.42895     3.36463    -0.12595    -0.30064     0.15474
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.85 kB
  Total+kin.     4.569       4.533       5.457      -0.156      -0.395      -0.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83547003 eV

  energy  without entropy=     -460.57036830  energy(sigma->0) =     -460.70291916
 
 d Force = 0.2469286E-01[ 0.497E-02, 0.444E-01]  d Energy = 0.2472118E-01-0.283E-04
 d Force = 0.1228166E+00[ 0.829E-01, 0.163E+00]  d Ewald  = 0.1228102E+00 0.643E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.835470  see above
  kinetic energy EKIN   =        10.176464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.18 K)
  nose potential ES     =       -10.713982
  nose kinetic   EPS    =         0.018623
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354365 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6101
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        804.34        796.48

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1080: real time    6.5392


--------------------------------------- Iteration   3031(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1222
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5453: real time    1.5457
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7212: real time    1.7630

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2457953E-01  (-0.6554015E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614232 magnetization 

  free energy =  -0.460860049535E+03  energy without entropy=  -0.460594438796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3031(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0622: real time    1.0623
       DOS:  cpu time    0.0024: real time    0.0151
    CHARGE:  cpu time    0.0585: real time    0.0737
    MIXING:  cpu time    0.0044: real time    0.0164
    --------------------------------------------
      LOOP:  cpu time    1.2382: real time    1.3332

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5893796E-05  (-0.5855841E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  0.6012

  free energy =  -0.460860055429E+03  energy without entropy=  -0.460594447083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3031(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1881
    SETDIJ:  cpu time    0.0260: real time    0.0281
     EDDAV:  cpu time    0.8948: real time    0.9099
       DOS:  cpu time    0.0023: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.0037: real time    1.1426

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2688557E-07  (-0.1113667E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614018 magnetization 

  free energy =  -0.460860055456E+03  energy without entropy=  -0.460594448434E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3361
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.3007
    FORHAR:  cpu time    0.2271: real time    0.2298
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0131
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.63690  -625.30284  -627.12471    -1.04905    -1.81823    -0.63875
  Hartree     3.24714     5.02124     4.49113    -0.25438    -0.53285    -0.29603
  E(xc)    -439.49746  -439.44070  -439.60776     0.01737    -0.03154     0.00917
  Local      25.82847    22.74771    22.38871     0.96919     0.57820     1.14901
  n-local   376.94507   376.94507   376.94507     0.00000     0.00000     0.00000
  augment    17.15099    17.15099    17.15099     0.00000     0.00000     0.00000
  Kinetic   621.50585   618.46700   624.34202    -0.06346     0.77948     0.28939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.63167     7.67698    10.67396    -0.38033    -1.02494     0.51279
  in kB       2.39634     2.41057     3.35162    -0.11942    -0.32183     0.16102
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.86 kB
  Total+kin.     4.583       4.544       5.464      -0.156      -0.418      -0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86005546 eV

  energy  without entropy=     -460.59444843  energy(sigma->0) =     -460.72725194
 
 d Force = 0.2456550E-01[ 0.462E-02, 0.445E-01]  d Energy = 0.2458542E-01-0.199E-04
 d Force = 0.1212690E+00[ 0.808E-01, 0.162E+00]  d Ewald  = 0.1212607E+00 0.827E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.3154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0206

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.860055  see above
  kinetic energy EKIN   =        10.293259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.81 K)
  nose potential ES     =       -10.801729
  nose kinetic   EPS    =         0.013403
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355122 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.6390
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        804.10        795.86

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.9413: real time    6.8535


--------------------------------------- Iteration   3032(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1412
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5526: real time    1.5530
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7368: real time    1.7902

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2377137E-01  (-0.6281791E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0612020 magnetization 

  free energy =  -0.460883826800E+03  energy without entropy=  -0.460617703918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3032(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1284
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0734: real time    1.0737
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2672: real time    1.2968

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6546998E-05  (-0.6505835E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5448
  0.5448

  free energy =  -0.460883833347E+03  energy without entropy=  -0.460617717677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3032(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1054: real time    0.1293
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8864: real time    0.8867
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0202: real time    1.0452

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5106358E-07  (-0.1233156E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0611856 magnetization 

  free energy =  -0.460883833398E+03  energy without entropy=  -0.460617714180E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.58782  -625.41269  -627.18194    -1.02492    -1.91881    -0.54234
  Hartree     3.24824     4.95773     4.46519    -0.23736    -0.55713    -0.27537
  E(xc)    -439.48269  -439.43288  -439.59607     0.01733    -0.03179     0.00916
  Local      25.83887    22.90114    22.45652     0.94288     0.62604     1.07692
  n-local   376.91577   376.91577   376.91577     0.00000     0.00000     0.00000
  augment    17.14930    17.14930    17.14930     0.00000     0.00000     0.00000
  Kinetic   621.42847   618.46093   624.32496    -0.05967     0.79148     0.26319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59865     7.62781    10.62225    -0.36174    -1.09021     0.53155
  in kB       2.38597     2.39513     3.33538    -0.11359    -0.34233     0.16691
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.87 kB
  Total+kin.     4.599       4.555       5.464      -0.156      -0.440      -0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88383340 eV

  energy  without entropy=     -460.61771418  energy(sigma->0) =     -460.75077379
 
 d Force = 0.2377730E-01[ 0.360E-02, 0.440E-01]  d Energy = 0.2377794E-01-0.638E-06
 d Force = 0.1180045E+00[ 0.770E-01, 0.159E+00]  d Ewald  = 0.1179944E+00 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2128


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.883833  see above
  kinetic energy EKIN   =        10.393509
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.92 K)
  nose potential ES     =       -10.873749
  nose kinetic   EPS    =         0.008317
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355757 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3807: real time    0.6104
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        804.34        796.02

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0141: real time    6.4832


--------------------------------------- Iteration   3033(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1330
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5547: real time    1.5550
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7858

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2247632E-01  (-0.6174154E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0610057 magnetization 

  free energy =  -0.460906309663E+03  energy without entropy=  -0.460639681936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3033(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0830: real time    1.0835
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2774: real time    1.3037

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7009650E-05  (-0.6971725E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0609861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.460906316673E+03  energy without entropy=  -0.460639689034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3033(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9180: real time    0.9184
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0414: real time    1.0602

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3659261E-07  (-0.1342269E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0609861 magnetization 

  free energy =  -0.460906316709E+03  energy without entropy=  -0.460639691322E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.52425  -625.52170  -627.24967    -0.99721    -2.01193    -0.44896
  Hartree     3.25435     4.89339     4.43877    -0.21995    -0.57825    -0.25762
  E(xc)    -439.46754  -439.42536  -439.58360     0.01730    -0.03214     0.00914
  Local      25.83546    23.05090    22.53182     0.91411     0.66437     1.01003
  n-local   376.89329   376.89329   376.89329     0.00000     0.00000     0.00000
  augment    17.14775    17.14775    17.14775     0.00000     0.00000     0.00000
  Kinetic   621.35421   618.46557   624.29828    -0.06020     0.80570     0.23726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58178     7.59234    10.56515    -0.34594    -1.15226     0.54985
  in kB       2.38068     2.38399     3.31745    -0.10863    -0.36181     0.17265
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.88 kB
  Total+kin.     4.615       4.568       5.457      -0.157      -0.461      -0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90631671 eV

  energy  without entropy=     -460.63969132  energy(sigma->0) =     -460.77300402
 
 d Force = 0.2249675E-01[ 0.225E-02, 0.427E-01]  d Energy = 0.2248331E-01 0.134E-04
 d Force = 0.1131917E+00[ 0.717E-01, 0.155E+00]  d Ewald  = 0.1131797E+00 0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.906317  see above
  kinetic energy EKIN   =        10.473613
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.41 K)
  nose potential ES     =       -10.927572
  nose kinetic   EPS    =         0.004018
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356256 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3805: real time    0.5918
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        803.48        796.76

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0610: real time    6.5030


--------------------------------------- Iteration   3034(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1412
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5954: real time    1.5959
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7727: real time    1.8332

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2076868E-01  (-0.6418763E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608212 magnetization 

  free energy =  -0.460927085350E+03  energy without entropy=  -0.460659967648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3034(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0728: real time    1.0730
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8724946E-05  (-0.8695772E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5774
  0.5774

  free energy =  -0.460927094075E+03  energy without entropy=  -0.460659983119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3034(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9532: real time    0.9534
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0816: real time    1.0992

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4928961E-07  (-0.1518618E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0608018 magnetization 

  free energy =  -0.460927094124E+03  energy without entropy=  -0.460659979821E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3352
    STRESS:  cpu time    0.1247: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.44654  -625.62921  -627.32688    -0.96600    -2.09667    -0.35907
  Hartree     3.26566     4.82952     4.41115    -0.20212    -0.59589    -0.24296
  E(xc)    -439.45324  -439.41827  -439.57137     0.01725    -0.03256     0.00911
  Local      25.81830    23.19438    22.61469     0.88304     0.69265     0.94876
  n-local   376.87165   376.87165   376.87165     0.00000     0.00000     0.00000
  augment    17.14629    17.14629    17.14629     0.00000     0.00000     0.00000
  Kinetic   621.28368   618.48112   624.26240    -0.06549     0.82179     0.21261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57431     7.56399    10.49644    -0.33332    -1.21067     0.56844
  in kB       2.37833     2.37509     3.29588    -0.10466    -0.38015     0.17849
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.88 kB
  Total+kin.     4.630       4.579       5.442      -0.158      -0.481       0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92709412 eV

  energy  without entropy=     -460.65997982  energy(sigma->0) =     -460.79353697
 
 d Force = 0.2077623E-01[ 0.336E-03, 0.412E-01]  d Energy = 0.2077741E-01-0.119E-05
 d Force = 0.1070296E+00[ 0.653E-01, 0.149E+00]  d Ewald  = 0.1070158E+00 0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2261


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.927094  see above
  kinetic energy EKIN   =        10.530587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.18 K)
  nose potential ES     =       -10.961220
  nose kinetic   EPS    =         0.001098
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356629 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.6049
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        803.75        796.56

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1126: real time    6.5898


--------------------------------------- Iteration   3035(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1305
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5791: real time    1.5796
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7552: real time    1.8050

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1867795E-01  (-0.6201363E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0606513 magnetization 

  free energy =  -0.460945772022E+03  energy without entropy=  -0.460678203972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3035(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0744: real time    1.0748
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2669: real time    1.2891

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9386014E-05  (-0.9353245E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0606410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301

  free energy =  -0.460945781409E+03  energy without entropy=  -0.460678209980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3035(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9548: real time    0.9551
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.1053

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8276675E-07  (-0.1652920E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0606410 magnetization 

  free energy =  -0.460945781491E+03  energy without entropy=  -0.460678213576E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.35545  -625.73461  -627.41233    -0.93144    -2.17226    -0.27315
  Hartree     3.28166     4.76593     4.38372    -0.18370    -0.60988    -0.23149
  E(xc)    -439.44109  -439.41161  -439.56053     0.01725    -0.03306     0.00900
  Local      25.78852    23.33060    22.70292     0.84956     0.71042     0.89333
  n-local   376.85468   376.85468   376.85468     0.00000     0.00000     0.00000
  augment    17.14502    17.14502    17.14502     0.00000     0.00000     0.00000
  Kinetic   621.21702   618.50783   624.21812    -0.07603     0.84016     0.19025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.57888     7.54636    10.42010    -0.32435    -1.26462     0.58793
  in kB       2.37977     2.36955     3.27191    -0.10185    -0.39709     0.18461
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.88 kB
  Total+kin.     4.643       4.590       5.419      -0.160      -0.499       0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94578149 eV

  energy  without entropy=     -460.67821358  energy(sigma->0) =     -460.81199753
 
 d Force = 0.1870176E-01[-0.174E-02, 0.391E-01]  d Energy = 0.1868737E-01 0.144E-04
 d Force = 0.9976361E-01[ 0.578E-01, 0.142E+00]  d Ewald  = 0.9974848E-01 0.151E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.945781  see above
  kinetic energy EKIN   =        10.562237
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.16 K)
  nose potential ES     =       -10.973289
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356832 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3801: real time    0.5799
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        803.98        796.56

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time    6.0979: real time    6.5340


--------------------------------------- Iteration   3036(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1361
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5434: real time    1.5440
       DOS:  cpu time    0.0027: real time    0.0048
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7206: real time    1.7785

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1645950E-01  (-0.6023614E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0605139 magnetization 

  free energy =  -0.460962240910E+03  energy without entropy=  -0.460694266513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3036(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0845: real time    1.0848
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2951

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6247662E-05  (-0.6231898E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0605039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492

  free energy =  -0.460962247158E+03  energy without entropy=  -0.460694277937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3036(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1055
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8913: real time    0.8916
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0143: real time    1.0275

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3887317E-07  (-0.1138336E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0605039 magnetization 

  free energy =  -0.460962247197E+03  energy without entropy=  -0.460694274641E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.25211  -625.83727  -627.50465    -0.89374    -2.23806    -0.19160
  Hartree     3.30261     4.70412     4.35581    -0.16469    -0.62026    -0.22325
  E(xc)    -439.43206  -439.40540  -439.55183     0.01737    -0.03364     0.00870
  Local      25.74642    23.45723    22.79632     0.81380     0.71788     0.84399
  n-local   376.84172   376.84172   376.84172     0.00000     0.00000     0.00000
  augment    17.14393    17.14393    17.14393     0.00000     0.00000     0.00000
  Kinetic   621.15467   618.54532   624.16620    -0.09193     0.86023     0.17116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59368     7.53815    10.33601    -0.31919    -1.31386     0.60900
  in kB       2.38441     2.36697     3.24550    -0.10023    -0.41255     0.19123
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.88 kB
  Total+kin.     4.654       4.598       5.387      -0.162      -0.517       0.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96224720 eV

  energy  without entropy=     -460.69427464  energy(sigma->0) =     -460.82826092
 
 d Force = 0.1647042E-01[-0.399E-02, 0.369E-01]  d Energy = 0.1646571E-01 0.472E-05
 d Force = 0.9166158E-01[ 0.496E-01, 0.134E+00]  d Ewald  = 0.9164533E-01 0.162E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2807


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.962247  see above
  kinetic energy EKIN   =        10.567388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.32 K)
  nose potential ES     =       -10.962999
  nose kinetic   EPS    =         0.000974
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356884 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3801: real time    0.6050
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        803.67        796.52

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9781: real time    6.5248


--------------------------------------- Iteration   3037(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1333
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5794: real time    1.5798
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7575: real time    1.8087

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1424381E-01  (-0.6791701E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0603954 magnetization 

  free energy =  -0.460976490969E+03  energy without entropy=  -0.460708179339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3037(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0623: real time    1.0625
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2565: real time    1.2763

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8293837E-05  (-0.8244220E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0603879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6321
  0.6321

  free energy =  -0.460976499262E+03  energy without entropy=  -0.460708187329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3037(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1165
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9756: real time    0.9758
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1012: real time    1.1215

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4410185E-07  (-0.1630686E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0603879 magnetization 

  free energy =  -0.460976499307E+03  energy without entropy=  -0.460708189693E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2286: real time    0.2288
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.13805  -625.93665  -627.60230    -0.85316    -2.29358    -0.11481
  Hartree     3.32784     4.64367     4.32894    -0.14504    -0.62695    -0.21837
  E(xc)    -439.42647  -439.39975  -439.54531     0.01764    -0.03437     0.00816
  Local      25.69346    23.57405    22.89229     0.77571     0.71498     0.80102
  n-local   376.83113   376.83113   376.83113     0.00000     0.00000     0.00000
  augment    17.14299    17.14299    17.14299     0.00000     0.00000     0.00000
  Kinetic   621.09677   618.59314   624.10727    -0.11324     0.88218     0.15646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61618     7.53709    10.24352    -0.31809    -1.35774     0.63246
  in kB       2.39148     2.36664     3.21646    -0.09988    -0.42633     0.19859
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.87 kB
  Total+kin.     4.660       4.604       5.347      -0.165      -0.532       0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97649931 eV

  energy  without entropy=     -460.70818969  energy(sigma->0) =     -460.84234450
 
 d Force = 0.1426131E-01[-0.604E-02, 0.346E-01]  d Energy = 0.1425211E-01 0.920E-05
 d Force = 0.8299496E-01[ 0.409E-01, 0.125E+00]  d Ewald  = 0.8297794E-01 0.170E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2255


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.976499  see above
  kinetic energy EKIN   =        10.545930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.66 K)
  nose potential ES     =       -10.930222
  nose kinetic   EPS    =         0.004023
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356769 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3763: real time    0.6285
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.98        796.52

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1137: real time    6.5894


--------------------------------------- Iteration   3038(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1376
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5970: real time    1.5972
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7739: real time    1.8314

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1219807E-01  (-0.7632688E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0602918 magnetization 

  free energy =  -0.460988697330E+03  energy without entropy=  -0.460720123438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3038(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0740: real time    1.0746
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2549: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1170561E-04  (-0.1169134E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0602894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817

  free energy =  -0.460988709035E+03  energy without entropy=  -0.460720141710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3038(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    0.9982: real time    0.9990
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1286: real time    1.1460

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1192261E-06  (-0.1960381E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0602894 magnetization 

  free energy =  -0.460988709155E+03  energy without entropy=  -0.460720137328E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0693: real time    0.0693
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3365: real time    0.3368
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.01513  -626.03224  -627.70367    -0.81002    -2.33850    -0.04312
  Hartree     3.35703     4.58597     4.30215    -0.12465    -0.62981    -0.21682
  E(xc)    -439.42376  -439.39496  -439.54026     0.01810    -0.03525     0.00739
  Local      25.63087    23.67936    22.99070     0.73523     0.70195     0.76455
  n-local   376.82796   376.82796   376.82796     0.00000     0.00000     0.00000
  augment    17.14220    17.14220    17.14220     0.00000     0.00000     0.00000
  Kinetic   621.04328   618.65062   624.04210    -0.13973     0.90521     0.14708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65095     7.54741    10.14970    -0.32107    -1.39640     0.65908
  in kB       2.40240     2.36988     3.18700    -0.10081    -0.43847     0.20695
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.86 kB
  Total+kin.     4.665       4.608       5.301      -0.169      -0.546       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98870915 eV

  energy  without entropy=     -460.72013733  energy(sigma->0) =     -460.85442324
 
 d Force = 0.1223692E-01[-0.794E-02, 0.324E-01]  d Energy = 0.1220985E-01 0.271E-04
 d Force = 0.7403958E-01[ 0.321E-01, 0.116E+00]  d Ewald  = 0.7402298E-01 0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2305


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.988709  see above
  kinetic energy EKIN   =        10.498805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.19 K)
  nose potential ES     =       -10.875488
  nose kinetic   EPS    =         0.008912
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356480 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.6030
    FEWALD:  cpu time    0.0244: real time    0.0246

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        803.36        796.52

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.1539: real time    6.6225


--------------------------------------- Iteration   3039(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1368
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5982: real time    1.5988
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7775: real time    1.8308

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1041921E-01  (-0.7747924E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602122 magnetization 

  free energy =  -0.460999128249E+03  energy without entropy=  -0.460730386260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3039(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1072: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0729: real time    1.0732
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2916

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1117068E-04  (-0.1113204E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6207
  0.6207

  free energy =  -0.460999139420E+03  energy without entropy=  -0.460730394361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3039(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1063: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9564: real time    0.9572
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0911: real time    1.1068

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.5692573E-07  (-0.1950396E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0602109 magnetization 

  free energy =  -0.460999139477E+03  energy without entropy=  -0.460730398176E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0786: real time    0.0786
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.88545  -626.12360  -627.80703    -0.76471    -2.37267     0.02320
  Hartree     3.38927     4.53054     4.27713    -0.10350    -0.62889    -0.21867
  E(xc)    -439.42280  -439.39146  -439.53558     0.01876    -0.03631     0.00645
  Local      25.56053    23.77364    23.08858     0.69236     0.67899     0.73465
  n-local   376.82057   376.82057   376.82057     0.00000     0.00000     0.00000
  augment    17.14159    17.14159    17.14159     0.00000     0.00000     0.00000
  Kinetic   620.99428   618.71669   623.97158    -0.17115     0.92954     0.14391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68649     7.55647    10.04535    -0.32824    -1.42934     0.68953
  in kB       2.41355     2.37273     3.15423    -0.10307    -0.44881     0.21651
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.84 kB
  Total+kin.     4.664       4.607       5.247      -0.174      -0.559       0.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99913948 eV

  energy  without entropy=     -460.73039818  energy(sigma->0) =     -460.86476883
 
 d Force = 0.1044785E-01[-0.953E-02, 0.304E-01]  d Energy = 0.1043032E-01 0.175E-04
 d Force = 0.6504709E-01[ 0.233E-01, 0.107E+00]  d Ewald  = 0.6503042E-01 0.167E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2387


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.999139  see above
  kinetic energy EKIN   =        10.427845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.99 K)
  nose potential ES     =       -10.799959
  nose kinetic   EPS    =         0.015196
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356057 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.6169
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        802.81        795.94

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.1458: real time    6.6203


--------------------------------------- Iteration   3040(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1354
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5459: real time    1.5461
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7216: real time    1.7767

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.9012980E-02  (-0.7167633E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0601525 magnetization 

  free energy =  -0.461008152400E+03  energy without entropy=  -0.460739336718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3040(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1675: real time    0.1916
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1451: real time    1.1455
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4052: real time    1.4313

 eigenvalue-minimisations  :   604
 total energy-change (2. order) :-0.7384660E-05  (-0.7369333E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0601519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675

  free energy =  -0.461008159785E+03  energy without entropy=  -0.460739349572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3040(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1081: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9953: real time    0.9955
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1318: real time    1.1462

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.6827304E-07  (-0.1541102E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0601519 magnetization 

  free energy =  -0.461008159853E+03  energy without entropy=  -0.460739345448E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0053: real time    0.0053
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.75130  -626.21035  -627.91065    -0.71766    -2.39605     0.08389
  Hartree     3.42449     4.47864     4.25283    -0.08149    -0.62431    -0.22382
  E(xc)    -439.42224  -439.38967  -439.53021     0.01960    -0.03750     0.00533
  Local      25.48345    23.85585    23.18583     0.64695     0.64684     0.71132
  n-local   376.81577   376.81577   376.81577     0.00000     0.00000     0.00000
  augment    17.14113    17.14113    17.14113     0.00000     0.00000     0.00000
  Kinetic   620.94984   618.79023   623.89643    -0.20693     0.95407     0.14766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72965     7.57012     9.93965    -0.33954    -1.45695     0.72437
  in kB       2.42711     2.37702     3.12105    -0.10661    -0.45748     0.22745
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.82 kB
  Total+kin.     4.660       4.604       5.188      -0.179      -0.570       0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00815985 eV

  energy  without entropy=     -460.73934545  energy(sigma->0) =     -460.87375265
 
 d Force = 0.9030821E-02[-0.107E-01, 0.288E-01]  d Energy = 0.9020376E-02 0.104E-04
 d Force = 0.5623445E-01[ 0.148E-01, 0.976E-01]  d Ewald  = 0.5621808E-01 0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.008160  see above
  kinetic energy EKIN   =        10.335762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.13 K)
  nose potential ES     =       -10.705384
  nose kinetic   EPS    =         0.022268
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355515 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5934
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        802.62        796.17

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.2551: real time    6.6846


--------------------------------------- Iteration   3041(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1354
    SETDIJ:  cpu time    0.0276: real time    0.0280
     EDDAV:  cpu time    1.5746: real time    1.5750
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7520: real time    1.8073

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.8060478E-02  (-0.8382920E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0600995 magnetization 

  free energy =  -0.461016220263E+03  energy without entropy=  -0.460747441597E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3041(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1257
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0614: real time    1.0617
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2823

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9924974E-05  (-0.9910243E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  0.7291

  free energy =  -0.461016230188E+03  energy without entropy=  -0.460747446055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3041(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1271
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9471: real time    0.9476
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0777: real time    1.1034

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7558947E-07  (-0.1636961E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0601061 magnetization 

  free energy =  -0.461016230263E+03  energy without entropy=  -0.460747451123E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0667
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.61508  -626.29217  -628.01281    -0.66938    -2.40876     0.13876
  Hartree     3.46185     4.42969     4.23095    -0.05865    -0.61623    -0.23224
  E(xc)    -439.42101  -439.38982  -439.52351     0.02058    -0.03877     0.00400
  Local      25.40160    23.92685    23.27966     0.59890     0.60600     0.69460
  n-local   376.81171   376.81171   376.81171     0.00000     0.00000     0.00000
  augment    17.14078    17.14078    17.14078     0.00000     0.00000     0.00000
  Kinetic   620.90976   618.87014   623.81746    -0.24636     0.97895     0.15873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.77812     7.58567     9.83275    -0.35492    -1.47881     0.76384
  in kB       2.44233     2.38190     3.08748    -0.11144    -0.46434     0.23985
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.79 kB
  Total+kin.     4.653       4.596       5.124      -0.185      -0.579       0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01623026 eV

  energy  without entropy=     -460.74745112  energy(sigma->0) =     -460.88184069
 
 d Force = 0.8062159E-02[-0.114E-01, 0.275E-01]  d Energy = 0.8070410E-02-0.825E-05
 d Force = 0.4778301E-01[ 0.677E-02, 0.888E-01]  d Ewald  = 0.4776764E-01 0.154E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2312


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.016230  see above
  kinetic energy EKIN   =        10.225949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.71 K)
  nose potential ES     =       -10.594035
  nose kinetic   EPS    =         0.029433
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354883 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.6518
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        802.42        796.48

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    6.0789: real time    6.6068


--------------------------------------- Iteration   3042(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1377
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5697: real time    1.5702
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7460: real time    1.8035

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7535073E-02  (-0.7949588E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600664 magnetization 

  free energy =  -0.461023765261E+03  energy without entropy=  -0.460755126208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3042(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0722: real time    1.0725
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2665: real time    1.2822

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5000295E-05  (-0.4973319E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560

  free energy =  -0.461023770261E+03  energy without entropy=  -0.460755136874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3042(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1341
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9400: real time    0.9404
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0558: real time    1.1037

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2573870E-09  (-0.8695949E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0600760 magnetization 

  free energy =  -0.461023770261E+03  energy without entropy=  -0.460755132483E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.47919  -626.36887  -628.11182    -0.62040    -2.41101     0.18765
  Hartree     3.50083     4.38524     4.21021    -0.03501    -0.60477    -0.24378
  E(xc)    -439.41870  -439.39185  -439.51544     0.02164    -0.04004     0.00246
  Local      25.31666    23.98539    23.37044     0.54812     0.55743     0.68449
  n-local   376.82040   376.82040   376.82040     0.00000     0.00000     0.00000
  augment    17.14056    17.14056    17.14056     0.00000     0.00000     0.00000
  Kinetic   620.87415   618.95524   623.73509    -0.28866     1.00288     0.17731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.84322     7.61461     9.73796    -0.37430    -1.49552     0.80813
  in kB       2.46277     2.39098     3.05771    -0.11753    -0.46959     0.25375
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.77 kB
  Total+kin.     4.647       4.590       5.063      -0.191      -0.587       0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02377026 eV

  energy  without entropy=     -460.75513248  energy(sigma->0) =     -460.88945137
 
 d Force = 0.7555044E-02[-0.116E-01, 0.267E-01]  d Energy = 0.7539998E-02 0.150E-04
 d Force = 0.3983740E-01[-0.728E-03, 0.804E-01]  d Ewald  = 0.3982305E-01 0.144E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2137


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023770  see above
  kinetic energy EKIN   =        10.102253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.87 K)
  nose potential ES     =       -10.468620
  nose kinetic   EPS    =         0.035994
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354143 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.6238
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        802.97        797.19

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0625: real time    6.5648


--------------------------------------- Iteration   3043(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1351
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    1.4865: real time    1.4869
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.6637: real time    1.7229

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.7461779E-02  (-0.8262093E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0600485 magnetization 

  free energy =  -0.461031232040E+03  energy without entropy=  -0.460762842547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3043(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.3156
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0615: real time    1.0620
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3193: real time    1.4685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4701303E-05  (-0.4668902E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0600586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  0.6968

  free energy =  -0.461031236741E+03  energy without entropy=  -0.460762843993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3043(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1271
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8754: real time    0.8756
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0047: real time    1.0318

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4850790E-08  (-0.9437922E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0600586 magnetization 

  free energy =  -0.461031236736E+03  energy without entropy=  -0.460762848479E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.34596  -626.44032  -628.20608    -0.57126    -2.40313     0.23047
  Hartree     3.54073     4.34406     4.19226    -0.01054    -0.59007    -0.25831
  E(xc)    -439.41567  -439.39537  -439.50652     0.02275    -0.04131     0.00074
  Local      25.23065    24.03310    23.45561     0.49439     0.50168     0.68094
  n-local   376.83055   376.83055   376.83055     0.00000     0.00000     0.00000
  augment    17.14042    17.14042    17.14042     0.00000     0.00000     0.00000
  Kinetic   620.84265   619.04459   623.64966    -0.33298     1.02597     0.20346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91188     7.64555     9.64442    -0.39763    -1.50685     0.85729
  in kB       2.48433     2.40070     3.02834    -0.12486    -0.47315     0.26919
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.74 kB
  Total+kin.     4.638       4.582       4.999      -0.198      -0.593       0.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03123674 eV

  energy  without entropy=     -460.76284848  energy(sigma->0) =     -460.89704261
 
 d Force = 0.7464515E-02[-0.114E-01, 0.264E-01]  d Energy = 0.7466475E-02-0.196E-05
 d Force = 0.3249600E-01[-0.759E-02, 0.726E-01]  d Ewald  = 0.3248318E-01 0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2090


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.031237  see above
  kinetic energy EKIN   =         9.968744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.72 K)
  nose potential ES     =       -10.332190
  nose kinetic   EPS    =         0.041322
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353360 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6590
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        802.62        797.54

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9803: real time    6.6269


--------------------------------------- Iteration   3044(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1382
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5979: real time    1.5984
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7746: real time    1.8325

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.7758521E-02  (-0.9347543E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0600420 magnetization 

  free energy =  -0.461038995263E+03  energy without entropy=  -0.460770953515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3044(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0610: real time    1.0615
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2724

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6975203E-05  (-0.6965902E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0600550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960

  free energy =  -0.461039002238E+03  energy without entropy=  -0.460770967277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3044(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1124
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.9026: real time    0.9030
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0291: real time    1.0446

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5111406E-07  (-0.1165084E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0600550 magnetization 

  free energy =  -0.461039002289E+03  energy without entropy=  -0.460770963463E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.21760  -626.50647  -628.29408    -0.52255    -2.38546     0.26713
  Hartree     3.58082     4.30767     4.17606     0.01479    -0.57230    -0.27577
  E(xc)    -439.41286  -439.39977  -439.49749     0.02390    -0.04256    -0.00113
  Local      25.14556    24.06881    23.53537     0.43754     0.43980     0.68403
  n-local   376.84571   376.84571   376.84571     0.00000     0.00000     0.00000
  augment    17.14038    17.14038    17.14038     0.00000     0.00000     0.00000
  Kinetic   620.81506   619.13753   623.56159    -0.37842     1.04704     0.23688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.98558     7.68238     9.55605    -0.42475    -1.51348     0.91114
  in kB       2.50747     2.41226     3.00059    -0.13337    -0.47523     0.28610
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.71 kB
  Total+kin.     4.629       4.574       4.937      -0.206      -0.598       0.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03900229 eV

  energy  without entropy=     -460.77096346  energy(sigma->0) =     -460.90498288
 
 d Force = 0.7794151E-02[-0.108E-01, 0.264E-01]  d Energy = 0.7765553E-02 0.286E-04
 d Force = 0.2580718E-01[-0.138E-01, 0.654E-01]  d Ewald  = 0.2579543E-01 0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.039002  see above
  kinetic energy EKIN   =         9.829602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.40 K)
  nose potential ES     =       -10.188038
  nose kinetic   EPS    =         0.044928
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352511 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5816
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        803.55        797.30

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.0468: real time    6.5327


--------------------------------------- Iteration   3045(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1507
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4253: real time    1.4255
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6005: real time    1.6715

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.8484704E-02  (-0.9932539E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600495 magnetization 

  free energy =  -0.461047486942E+03  energy without entropy=  -0.460779895585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3045(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2536: real time    1.2733

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4030659E-05  (-0.3996283E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859

  free energy =  -0.461047490972E+03  energy without entropy=  -0.460779894657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3045(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9090: real time    0.9093
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0356: real time    1.0537

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1337094E-07  (-0.8215950E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600581 magnetization 

  free energy =  -0.461047490959E+03  energy without entropy=  -0.460779899987E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.09609  -626.56737  -628.37447    -0.47485    -2.35843     0.29762
  Hartree     3.62081     4.27478     4.16307     0.04087    -0.55179    -0.29597
  E(xc)    -439.41146  -439.40441  -439.48912     0.02503    -0.04377    -0.00315
  Local      25.06295    24.09428    23.60753     0.37750     0.37265     0.69370
  n-local   376.86202   376.86202   376.86202     0.00000     0.00000     0.00000
  augment    17.14037    17.14037    17.14037     0.00000     0.00000     0.00000
  Kinetic   620.79109   619.23285   623.47124    -0.42414     1.06619     0.27705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05818     7.72102     9.46915    -0.45559    -1.51515     0.96924
  in kB       2.53026     2.42440     2.97331    -0.14305    -0.47576     0.30434
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.69 kB
  Total+kin.     4.618       4.566       4.875      -0.214      -0.601       0.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04749096 eV

  energy  without entropy=     -460.77989999  energy(sigma->0) =     -460.91369547
 
 d Force = 0.8495878E-02[-0.989E-02, 0.269E-01]  d Energy = 0.8488670E-02 0.721E-05
 d Force = 0.1978645E-01[-0.193E-01, 0.589E-01]  d Ewald  = 0.1977644E-01 0.100E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2223


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047491  see above
  kinetic energy EKIN   =         9.688918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.03 K)
  nose potential ES     =       -10.039598
  nose kinetic   EPS    =         0.046501
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351669 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6082
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        804.26        796.88

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8790: real time    6.3608


--------------------------------------- Iteration   3046(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1384
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4510: real time    1.4515
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6310: real time    1.6857

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.9464332E-02  (-0.9283873E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600571 magnetization 

  free energy =  -0.461056955304E+03  energy without entropy=  -0.460789891107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3046(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0603: real time    1.0605
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2721

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4072258E-05  (-0.4033939E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.461056959377E+03  energy without entropy=  -0.460789903156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3046(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8470: real time    0.8475
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9732: real time    0.9888

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1072431E-07  (-0.8747099E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0600695 magnetization 

  free energy =  -0.461056959366E+03  energy without entropy=  -0.460789898444E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3354: real time    0.3358
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.98318  -626.62315  -628.44600    -0.42873    -2.32248     0.32193
  Hartree     3.65974     4.24712     4.15221     0.06766    -0.52865    -0.31880
  E(xc)    -439.41238  -439.40882  -439.48196     0.02608    -0.04489    -0.00532
  Local      24.98477    24.10821    23.67261     0.31425     0.30124     0.70997
  n-local   376.87352   376.87352   376.87352     0.00000     0.00000     0.00000
  augment    17.14044    17.14044    17.14044     0.00000     0.00000     0.00000
  Kinetic   620.77081   619.33000   623.37863    -0.46928     1.08222     0.32322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12223     7.75583     9.37796    -0.49003    -1.51256     1.03100
  in kB       2.55038     2.43533     2.94467    -0.15387    -0.47494     0.32373
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.66 kB
  Total+kin.     4.604       4.556       4.814      -0.223      -0.603       0.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05695937 eV

  energy  without entropy=     -460.78989844  energy(sigma->0) =     -460.92342890
 
 d Force = 0.9474420E-02[-0.869E-02, 0.276E-01]  d Energy = 0.9468407E-02 0.601E-05
 d Force = 0.1440771E-01[-0.242E-01, 0.530E-01]  d Ewald  = 0.1439861E-01 0.910E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2320


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.056959  see above
  kinetic energy EKIN   =         9.550521
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.73 K)
  nose potential ES     =        -9.890339
  nose kinetic   EPS    =         0.045939
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350839 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6034
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        803.59        796.45

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8321: real time    6.3048


--------------------------------------- Iteration   3047(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1416
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5210: real time    1.5216
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6994: real time    1.7595

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1071919E-01  (-0.9288935E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0600765 magnetization 

  free energy =  -0.461067678563E+03  energy without entropy=  -0.460801221720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3047(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0734: real time    1.0738
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2851

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6312279E-05  (-0.6284289E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0600893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.461067684875E+03  energy without entropy=  -0.460801224329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3047(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8977: real time    0.8980
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0176: real time    1.0480

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3652349E-07  (-0.1094040E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0600893 magnetization 

  free energy =  -0.461067684911E+03  energy without entropy=  -0.460801228761E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.88033  -626.67400  -628.50761    -0.38475    -2.27806     0.34011
  Hartree     3.69750     4.22323     4.14475     0.09513    -0.50327    -0.34403
  E(xc)    -439.41583  -439.41274  -439.47636     0.02700    -0.04587    -0.00762
  Local      24.91202    24.11264    23.72879     0.24771     0.22655     0.73271
  n-local   376.88223   376.88223   376.88223     0.00000     0.00000     0.00000
  augment    17.14059    17.14059    17.14059     0.00000     0.00000     0.00000
  Kinetic   620.75443   619.42788   623.28382    -0.51315     1.09520     0.37466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17911     7.78834     9.28472    -0.52806    -1.50545     1.09582
  in kB       2.56824     2.44553     2.91540    -0.16581    -0.47271     0.34409
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.63 kB
  Total+kin.     4.588       4.546       4.753      -0.233      -0.604       0.452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06768491 eV

  energy  without entropy=     -460.80122876  energy(sigma->0) =     -460.93445684
 
 d Force = 0.1074655E-01[-0.715E-02, 0.286E-01]  d Energy = 0.1072555E-01 0.210E-04
 d Force = 0.9616731E-02[-0.285E-01, 0.477E-01]  d Ewald  = 0.9609002E-02 0.773E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.067685  see above
  kinetic energy EKIN   =         9.417999
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.61 K)
  nose potential ES     =        -9.743679
  nose kinetic   EPS    =         0.043341
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350024 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5874
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        804.10        795.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.9517: real time    6.4166


--------------------------------------- Iteration   3048(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1355
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4232: real time    1.4234
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6017: real time    1.6541

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1223038E-01  (-0.8632505E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0601017 magnetization 

  free energy =  -0.461079915251E+03  energy without entropy=  -0.460814114825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3048(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1272
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0491: real time    1.0494
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2433: real time    1.2715

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3582986E-05  (-0.3570683E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0601103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6954
  0.6954

  free energy =  -0.461079918834E+03  energy without entropy=  -0.460814127159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3048(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1320: real time    0.1544
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8174: real time    0.8176
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9779: real time    1.0013

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2761226E-08  (-0.6888151E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0601103 magnetization 

  free energy =  -0.461079918831E+03  energy without entropy=  -0.460814122160E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2280: real time    0.2314
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.78868  -626.72020  -628.55838    -0.34346    -2.22563     0.35226
  Hartree     3.73327     4.20455     4.13967     0.12311    -0.47600    -0.37148
  E(xc)    -439.42120  -439.41620  -439.47235     0.02779    -0.04665    -0.00998
  Local      24.84599    24.10676    23.77675     0.17802     0.14982     0.76176
  n-local   376.89698   376.89698   376.89698     0.00000     0.00000     0.00000
  augment    17.14073    17.14073    17.14073     0.00000     0.00000     0.00000
  Kinetic   620.74240   619.52567   623.18637    -0.55507     1.10409     0.43039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23799     7.82679     9.19827    -0.56961    -1.49438     1.16295
  in kB       2.58673     2.45761     2.88825    -0.17886    -0.46924     0.36516
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.60 kB
  Total+kin.     4.573       4.539       4.697      -0.243      -0.604       0.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07991883 eV

  energy  without entropy=     -460.81412216  energy(sigma->0) =     -460.94702050
 
 d Force = 0.1222531E-01[-0.551E-02, 0.300E-01]  d Energy = 0.1223392E-01-0.861E-05
 d Force = 0.5337043E-02[-0.324E-01, 0.430E-01]  d Ewald  = 0.5329974E-02 0.707E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.079919  see above
  kinetic energy EKIN   =         9.294523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.78 K)
  nose potential ES     =        -9.602885
  nose kinetic   EPS    =         0.038991
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349290 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5819
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        804.80        795.43

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8078: real time    6.2430


--------------------------------------- Iteration   3049(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1399
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4140: real time    1.4145
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5900: real time    1.6498

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.1384811E-01  (-0.8253690E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0601225 magnetization 

  free energy =  -0.461093766940E+03  energy without entropy=  -0.460828671178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3049(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1313
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0595: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2531: real time    1.2859

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3862683E-05  (-0.3831871E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0601327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.461093770802E+03  energy without entropy=  -0.460828672568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3049(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.8339: real time    0.8343
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9457: real time    0.9777

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.2567049E-08  (-0.8048788E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0601327 magnetization 

  free energy =  -0.461093770805E+03  energy without entropy=  -0.460828676711E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.70909  -626.76207  -628.59756    -0.30538    -2.16563     0.35847
  Hartree     3.76707     4.18961     4.13814     0.15155    -0.44697    -0.40101
  E(xc)    -439.42721  -439.41941  -439.46976     0.02850    -0.04726    -0.01234
  Local      24.78705    24.09272    23.81488     0.10530     0.07173     0.79707
  n-local   376.91382   376.91382   376.91382     0.00000     0.00000     0.00000
  augment    17.14090    17.14090    17.14090     0.00000     0.00000     0.00000
  Kinetic   620.73504   619.62240   623.08637    -0.59459     1.10901     0.48954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.29610     7.86649     9.11531    -0.61462    -1.47912     1.23173
  in kB       2.60497     2.47007     2.86220    -0.19299    -0.46444     0.38676
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.58 kB
  Total+kin.     4.560       4.534       4.646      -0.254      -0.602       0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09377080 eV

  energy  without entropy=     -460.82867671  energy(sigma->0) =     -460.96122376
 
 d Force = 0.1386188E-01[-0.364E-02, 0.314E-01]  d Energy = 0.1385197E-01 0.991E-05
 d Force = 0.1472529E-02[-0.358E-01, 0.388E-01]  d Ewald  = 0.1466130E-02 0.640E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2863


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.093771  see above
  kinetic energy EKIN   =         9.182853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.31 K)
  nose potential ES     =        -9.471007
  nose kinetic   EPS    =         0.033321
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348604 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6367
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        803.87        795.98

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    5.7813: real time    6.3624


--------------------------------------- Iteration   3050(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1317
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.5044: real time    1.5051
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6827: real time    1.7330

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1557610E-01  (-0.7786110E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0601455 magnetization 

  free energy =  -0.461109346905E+03  energy without entropy=  -0.460844972294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3050(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1167
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0593: real time    1.0605
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2531: real time    1.2726

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4788124E-05  (-0.4773677E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0601508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600

  free energy =  -0.461109351693E+03  energy without entropy=  -0.460844984068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3050(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1269: real time    0.1425
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8555: real time    0.8557
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0105: real time    1.0267

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2887145E-07  (-0.8208775E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0601508 magnetization 

  free energy =  -0.461109351722E+03  energy without entropy=  -0.460844979893E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.64210  -626.79999  -628.62453    -0.27100    -2.09850     0.35891
  Hartree     3.79800     4.17984     4.13927     0.18037    -0.41647    -0.43245
  E(xc)    -439.43236  -439.42261  -439.46823     0.02912    -0.04766    -0.01465
  Local      24.73626    24.06975    23.84386     0.02969    -0.00666     0.83852
  n-local   376.92734   376.92734   376.92734     0.00000     0.00000     0.00000
  augment    17.14104    17.14104    17.14104     0.00000     0.00000     0.00000
  Kinetic   620.73298   619.71724   622.98344    -0.63120     1.10909     0.55106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34968     7.90112     9.03069    -0.66302    -1.46021     1.30139
  in kB       2.62179     2.48095     2.83563    -0.20819    -0.45850     0.40864
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.56 kB
  Total+kin.     4.548       4.529       4.598      -0.265      -0.600       0.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10935172 eV

  energy  without entropy=     -460.84497989  energy(sigma->0) =     -460.97716581
 
 d Force = 0.1558624E-01[-0.182E-02, 0.330E-01]  d Energy = 0.1558092E-01 0.532E-05
 d Force =-0.2088507E-02[-0.391E-01, 0.349E-01]  d Ewald  =-0.2094360E-02 0.585E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.109352  see above
  kinetic energy EKIN   =         9.085288
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.28 K)
  nose potential ES     =        -9.350800
  nose kinetic   EPS    =         0.026858
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348006 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3811: real time    0.6246
    FEWALD:  cpu time    0.0243: real time    0.0247

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        803.91        796.48

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.9432: real time    6.3999


--------------------------------------- Iteration   3051(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1460
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.4765: real time    1.4771
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6542: real time    1.7188

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1722199E-01  (-0.7203570E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0601651 magnetization 

  free energy =  -0.461126573688E+03  energy without entropy=  -0.460862931515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3051(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0714: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4154585E-05  (-0.4125524E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0601713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125

  free energy =  -0.461126577842E+03  energy without entropy=  -0.460862930707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3051(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1588
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    0.8520: real time    0.8527
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9690: real time    1.0408

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.6058144E-08  (-0.7653493E-07)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0601713 magnetization 

  free energy =  -0.461126577848E+03  energy without entropy=  -0.460862935660E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.58795  -626.83435  -628.63884    -0.24076    -2.02469     0.35377
  Hartree     3.82647     4.17371     4.14412     0.20951    -0.38485    -0.46568
  E(xc)    -439.43540  -439.42598  -439.46737     0.02965    -0.04791    -0.01687
  Local      24.69331    24.03998    23.86228    -0.04864    -0.08450     0.88603
  n-local   376.94491   376.94491   376.94491     0.00000     0.00000     0.00000
  augment    17.14121    17.14121    17.14121     0.00000     0.00000     0.00000
  Kinetic   620.73677   619.80943   622.87766    -0.66467     1.10461     0.61393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40782     7.93741     8.95246    -0.71490    -1.43734     1.37118
  in kB       2.64005     2.49234     2.81107    -0.22448    -0.45132     0.43055
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.54 kB
  Total+kin.     4.540       4.528       4.555      -0.277      -0.596       0.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12657785 eV

  energy  without entropy=     -460.86293566  energy(sigma->0) =     -460.99475675
 
 d Force = 0.1725744E-01[-0.355E-04, 0.346E-01]  d Energy = 0.1722613E-01 0.313E-04
 d Force =-0.5470833E-02[-0.422E-01, 0.312E-01]  d Ewald  =-0.5476372E-02 0.554E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.126578  see above
  kinetic energy EKIN   =         9.003601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.74 K)
  nose potential ES     =        -9.244672
  nose kinetic   EPS    =         0.020172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347477 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5493
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        804.18        796.33

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.8766: real time    6.3143


--------------------------------------- Iteration   3052(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1311
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5151: real time    1.5155
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6905: real time    1.7416

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1880650E-01  (-0.7078336E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0601877 magnetization 

  free energy =  -0.461145384344E+03  energy without entropy=  -0.460882453229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3052(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5228541E-05  (-0.5200907E-05)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0601918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335

  free energy =  -0.461145389573E+03  energy without entropy=  -0.460882465666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3052(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1051
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8725: real time    0.8727
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9956: real time    1.0078

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1761691E-07  (-0.9991099E-07)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0601918 magnetization 

  free energy =  -0.461145389590E+03  energy without entropy=  -0.460882460607E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.54663  -626.86556  -628.64016    -0.21504    -1.94464     0.34328
  Hartree     3.85148     4.17295     4.15180     0.23879    -0.35231    -0.50054
  E(xc)    -439.43574  -439.42960  -439.46682     0.03007    -0.04797    -0.01903
  Local      24.65917    24.00214    23.87089    -0.12927    -0.16086     0.93952
  n-local   376.95466   376.95466   376.95466     0.00000     0.00000     0.00000
  augment    17.14139    17.14139    17.14139     0.00000     0.00000     0.00000
  Kinetic   620.74693   619.89861   622.76879    -0.69473     1.09483     0.67703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45974     7.96309     8.86905    -0.77019    -1.41095     1.44027
  in kB       2.65635     2.50041     2.78488    -0.24184    -0.44304     0.45224
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.53 kB
  Total+kin.     4.533       4.526       4.516      -0.290      -0.591       0.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14538959 eV

  energy  without entropy=     -460.88246061  energy(sigma->0) =     -461.01392510
 
 d Force = 0.1881827E-01[ 0.157E-02, 0.361E-01]  d Energy = 0.1881174E-01 0.653E-05
 d Force =-0.8793730E-02[-0.453E-01, 0.277E-01]  d Ewald  =-0.8799001E-02 0.527E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.145390  see above
  kinetic energy EKIN   =         8.939130
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.73 K)
  nose potential ES     =        -9.154639
  nose kinetic   EPS    =         0.013821
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347077 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3810: real time    0.5730
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        804.26        795.31

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    5.9162: real time    6.3135


--------------------------------------- Iteration   3053(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1303
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4902: real time    1.4904
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6658: real time    1.7173

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2019939E-01  (-0.7389562E-04)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0602117 magnetization 

  free energy =  -0.461165588963E+03  energy without entropy=  -0.460903341824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3053(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1169
    SETDIJ:  cpu time    0.0266: real time    0.0271
     EDDAV:  cpu time    1.0728: real time    1.0732
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2671: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6373840E-05  (-0.6365382E-05)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0602174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7137
  0.7137

  free energy =  -0.461165595337E+03  energy without entropy=  -0.460903345924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3053(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8976: real time    0.8978
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0223: real time    1.0402

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5787933E-07  (-0.1041307E-06)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0602174 magnetization 

  free energy =  -0.461165595394E+03  energy without entropy=  -0.460903349369E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.51791  -626.89400  -628.62825    -0.19420    -1.85876     0.32771
  Hartree     3.87378     4.17563     4.16339     0.26810    -0.31919    -0.53688
  E(xc)    -439.43346  -439.43335  -439.46631     0.03039    -0.04786    -0.02113
  Local      24.63307    23.95859    23.86838    -0.21192    -0.23497     0.99889
  n-local   376.96796   376.96796   376.96796     0.00000     0.00000     0.00000
  augment    17.14159    17.14159    17.14159     0.00000     0.00000     0.00000
  Kinetic   620.76364   619.98416   622.65722    -0.72126     1.08015     0.73932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.51720     7.98909     8.79249    -0.82890    -1.38063     1.50791
  in kB       2.67440     2.50857     2.76084    -0.26027    -0.43352     0.47348
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.51 kB
  Total+kin.     4.532       4.528       4.483      -0.303      -0.585       0.669


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16559539 eV

  energy  without entropy=     -460.90334937  energy(sigma->0) =     -461.03447238
 
 d Force = 0.2020181E-01[ 0.299E-02, 0.374E-01]  d Energy = 0.2020580E-01-0.400E-05
 d Force =-0.1218462E-01[-0.485E-01, 0.242E-01]  d Ewald  =-0.1219010E-01 0.548E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.165595  see above
  kinetic energy EKIN   =         8.892783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.29 K)
  nose potential ES     =        -9.082293
  nose kinetic   EPS    =         0.008303
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346802 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.5605
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        804.34        794.57

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.9518: real time    6.3316


--------------------------------------- Iteration   3054(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1326
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4908: real time    1.4912
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6673: real time    1.7189

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2138115E-01  (-0.7223086E-04)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0602490 magnetization 

  free energy =  -0.461186976485E+03  energy without entropy=  -0.460925355988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3054(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0716: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2818

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5250392E-05  (-0.5215575E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0602493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.5904

  free energy =  -0.461186981735E+03  energy without entropy=  -0.460925370733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3054(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8970: real time    0.8974
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0254: real time    1.0432

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6092705E-08  (-0.9905735E-07)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0602493 magnetization 

  free energy =  -0.461186981742E+03  energy without entropy=  -0.460925365087E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.50130  -626.92005  -628.60303    -0.17855    -1.76749     0.30735
  Hartree     3.89237     4.18342     4.17799     0.29713    -0.28579    -0.57453
  E(xc)    -439.42922  -439.43698  -439.46563     0.03063    -0.04754    -0.02320
  Local      24.61594    23.90786    23.85563    -0.29601    -0.30588     1.06401
  n-local   376.97275   376.97275   376.97275     0.00000     0.00000     0.00000
  augment    17.14184    17.14184    17.14184     0.00000     0.00000     0.00000
  Kinetic   620.78730   620.06595   622.54283    -0.74409     1.06004     0.79976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.56819     8.00331     8.71089    -0.89089    -1.34666     1.57338
  in kB       2.69041     2.51304     2.73522    -0.27974    -0.42285     0.49404
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.50 kB
  Total+kin.     4.533       4.529       4.453      -0.317      -0.578       0.700


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18698174 eV

  energy  without entropy=     -460.92536509  energy(sigma->0) =     -461.05617341
 
 d Force = 0.2139788E-01[ 0.423E-02, 0.386E-01]  d Energy = 0.2138635E-01 0.115E-04
 d Force =-0.1576509E-01[-0.520E-01, 0.205E-01]  d Ewald  =-0.1577047E-01 0.538E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.186982  see above
  kinetic energy EKIN   =         8.865118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.43 K)
  nose potential ES     =        -9.028778
  nose kinetic   EPS    =         0.004014
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346628 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5703
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        804.41        794.22

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9463: real time    6.3400


--------------------------------------- Iteration   3055(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1325
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4878: real time    1.4881
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6639: real time    1.7154

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2235250E-01  (-0.7935060E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0602915 magnetization 

  free energy =  -0.461209334231E+03  energy without entropy=  -0.460948280142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3055(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1148
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5526584E-05  (-0.5523564E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0602814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.7400

  free energy =  -0.461209339757E+03  energy without entropy=  -0.460948281509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3055(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8623: real time    0.8625
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9864: real time    1.0053

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3930336E-07  (-0.9681755E-07)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0602814 magnetization 

  free energy =  -0.461209339796E+03  energy without entropy=  -0.460948286008E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.49616  -626.94405  -628.56451    -0.16830    -1.67127     0.28255
  Hartree     3.90816     4.19453     4.19656     0.32579    -0.25235    -0.61335
  E(xc)    -439.42395  -439.44011  -439.46465     0.03078    -0.04701    -0.02521
  Local      24.60670    23.85196    23.83151    -0.38112    -0.37306     1.13477
  n-local   376.98209   376.98209   376.98209     0.00000     0.00000     0.00000
  augment    17.14209    17.14209    17.14209     0.00000     0.00000     0.00000
  Kinetic   620.81781   620.14349   622.42612    -0.76322     1.03502     0.85748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.62526     8.01852     8.63772    -0.95607    -1.30866     1.63625
  in kB       2.70833     2.51781     2.71224    -0.30021    -0.41092     0.51378
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.50 kB
  Total+kin.     4.539       4.533       4.431      -0.332      -0.569       0.729


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20933980 eV

  energy  without entropy=     -460.94828601  energy(sigma->0) =     -461.07881290
 
 d Force = 0.2233853E-01[ 0.513E-02, 0.395E-01]  d Energy = 0.2235805E-01-0.195E-04
 d Force =-0.1964206E-01[-0.559E-01, 0.166E-01]  d Ewald  =-0.1964782E-01 0.576E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.209340  see above
  kinetic energy EKIN   =         8.856290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.16 K)
  nose potential ES     =        -8.994777
  nose kinetic   EPS    =         0.001221
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346606 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3754: real time    0.6015
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        804.53        794.45

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.8833: real time    6.3043


--------------------------------------- Iteration   3056(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1287
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5458: real time    1.5462
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7224: real time    1.7695

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2294098E-01  (-0.7697665E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0603243 magnetization 

  free energy =  -0.461232280735E+03  energy without entropy=  -0.460971701247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3056(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0848: real time    1.0850
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2755: real time    1.2930

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5503472E-05  (-0.5466227E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0603169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599

  free energy =  -0.461232286239E+03  energy without entropy=  -0.460971713648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3056(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8646: real time    0.8648
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9899: real time    1.0066

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2258093E-07  (-0.9935490E-07)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0603169 magnetization 

  free energy =  -0.461232286261E+03  energy without entropy=  -0.460971708795E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.50168  -626.96633  -628.51278    -0.16365    -1.57055     0.25369
  Hartree     3.92013     4.21096     4.21828     0.35397    -0.21904    -0.65334
  E(xc)    -439.41847  -439.44237  -439.46327     0.03079    -0.04626    -0.02710
  Local      24.60601    23.78895    23.79687    -0.46668    -0.43581     1.21120
  n-local   376.99561   376.99561   376.99561     0.00000     0.00000     0.00000
  augment    17.14239    17.14239    17.14239     0.00000     0.00000     0.00000
  Kinetic   620.85564   620.21688   622.30729    -0.77874     1.00480     0.91163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68812     8.03458     8.57291    -1.02431    -1.26685     1.69608
  in kB       2.72807     2.52286     2.69189    -0.32163    -0.39779     0.53257
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.50 kB
  Total+kin.     4.551       4.541       4.415      -0.347      -0.560       0.756


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23228626 eV

  energy  without entropy=     -460.97170879  energy(sigma->0) =     -461.10199753
 
 d Force = 0.2296719E-01[ 0.574E-02, 0.402E-01]  d Energy = 0.2294646E-01 0.207E-04
 d Force =-0.2392916E-01[-0.602E-01, 0.123E-01]  d Ewald  =-0.2393510E-01 0.594E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.232286  see above
  kinetic energy EKIN   =         8.866090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.46 K)
  nose potential ES     =        -8.980508
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346661 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6184
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        804.34        793.98

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
     LOOP+:  cpu time    5.9888: real time    6.4335


--------------------------------------- Iteration   3057(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1350
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5129: real time    1.5132
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6894: real time    1.7440

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2327278E-01  (-0.7560517E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0603622 magnetization 

  free energy =  -0.461255559017E+03  energy without entropy=  -0.460995362116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3057(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1125: real time    0.1430
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2861

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4939405E-05  (-0.4933552E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0603486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823

  free energy =  -0.461255563956E+03  energy without entropy=  -0.460995362565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3057(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1082: real time    0.1372
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    0.8624: real time    0.8628
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9994: real time    1.0288

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.4175672E-07  (-0.8400042E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0603486 magnetization 

  free energy =  -0.461255563998E+03  energy without entropy=  -0.460995366810E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.51692  -626.98714  -628.44801    -0.16472    -1.46579     0.22117
  Hartree     3.92952     4.23053     4.24424     0.38148    -0.18619    -0.69431
  E(xc)    -439.41339  -439.44356  -439.46146     0.03063    -0.04533    -0.02882
  Local      24.61215    23.72112    23.75055    -0.55205    -0.49359     1.29305
  n-local   377.00129   377.00129   377.00129     0.00000     0.00000     0.00000
  augment    17.14266    17.14266    17.14266     0.00000     0.00000     0.00000
  Kinetic   620.90045   620.28565   622.18702    -0.79074     0.97016     0.96148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74426     8.03905     8.50479    -1.09540    -1.22075     1.75257
  in kB       2.74569     2.52426     2.67050    -0.34395    -0.38331     0.55031
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.51 kB
  Total+kin.     4.566       4.548       4.403      -0.363      -0.549       0.781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25556400 eV

  energy  without entropy=     -460.99536681  energy(sigma->0) =     -461.12546540
 
 d Force = 0.2327511E-01[ 0.597E-02, 0.406E-01]  d Energy = 0.2327774E-01-0.262E-05
 d Force =-0.2871253E-01[-0.651E-01, 0.763E-02]  d Ewald  =-0.2871860E-01 0.607E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2299


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.255564  see above
  kinetic energy EKIN   =         8.893988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.33 K)
  nose potential ES     =        -8.985728
  nose kinetic   EPS    =         0.000448
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346856 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3815: real time    0.8618
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        803.67        793.79

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9349: real time    6.6909


--------------------------------------- Iteration   3058(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1231
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4434: real time    1.4438
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6187: real time    1.6624

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.2319179E-01  (-0.8125012E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0603858 magnetization 

  free energy =  -0.461278755743E+03  energy without entropy=  -0.461018826446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3058(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1229
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2780

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3674994E-05  (-0.3648835E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0603762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  0.7270

  free energy =  -0.461278759418E+03  energy without entropy=  -0.461018835884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3058(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1055: real time    0.1267
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8290: real time    0.8292
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9633: real time    0.9836

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.7044036E-09  (-0.7507045E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0603762 magnetization 

  free energy =  -0.461278759417E+03  energy without entropy=  -0.461018831590E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.54084  -627.00668  -628.37047    -0.17155    -1.35750     0.18541
  Hartree     3.93518     4.25509     4.27351     0.40801    -0.15407    -0.73612
  E(xc)    -439.40899  -439.44363  -439.45923     0.03034    -0.04425    -0.03033
  Local      24.62564    23.64669    23.69362    -0.63640    -0.54575     1.38018
  n-local   377.01048   377.01048   377.01048     0.00000     0.00000     0.00000
  augment    17.14291    17.14291    17.14291     0.00000     0.00000     0.00000
  Kinetic   620.95255   620.34994   622.06552    -0.79931     0.93114     1.00628
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80545     8.04332     8.44484    -1.16891    -1.17043     1.80542
  in kB       2.76491     2.52560     2.65168    -0.36704    -0.36751     0.56690
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.51 kB
  Total+kin.     4.586       4.558       4.398      -0.379      -0.536       0.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27875942 eV

  energy  without entropy=     -461.01883159  energy(sigma->0) =     -461.14879550
 
 d Force = 0.2319454E-01[ 0.579E-02, 0.406E-01]  d Energy = 0.2319542E-01-0.875E-06
 d Force =-0.3408458E-01[-0.706E-01, 0.241E-02]  d Ewald  =-0.3409092E-01 0.634E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.278759  see above
  kinetic energy EKIN   =         8.939086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.73 K)
  nose potential ES     =        -9.009750
  nose kinetic   EPS    =         0.002265
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347158 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3775: real time    0.5723
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        803.52        793.48

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8108: real time    6.2119


--------------------------------------- Iteration   3059(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1198
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.5010: real time    1.5013
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6778: real time    1.7176

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2268656E-01  (-0.9333359E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604166 magnetization 

  free energy =  -0.461301445980E+03  energy without entropy=  -0.461041672878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3059(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1448: real time    0.1549
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0606: real time    1.0611
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2989: real time    1.3103

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4057315E-05  (-0.4051677E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6770
  0.6770

  free energy =  -0.461301450037E+03  energy without entropy=  -0.461041673699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3059(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1777: real time    0.1918
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8653: real time    0.8657
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0714: real time    1.0882

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2015986E-07  (-0.6888738E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0604031 magnetization 

  free energy =  -0.461301450058E+03  energy without entropy=  -0.461041677255E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.57229  -627.02507  -628.28051    -0.18414    -1.24618     0.14686
  Hartree     3.93862     4.28259     4.30730     0.43346    -0.12291    -0.77866
  E(xc)    -439.40539  -439.44270  -439.45666     0.02998    -0.04306    -0.03162
  Local      24.64427    23.56781    23.62479    -0.71912    -0.59193     1.47250
  n-local   377.02496   377.02496   377.02496     0.00000     0.00000     0.00000
  augment    17.14317    17.14317    17.14317     0.00000     0.00000     0.00000
  Kinetic   621.01178   620.40935   621.94392    -0.80458     0.88863     1.04551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87363     8.04861     8.39549    -1.24440    -1.11545     1.85459
  in kB       2.78631     2.52726     2.63618    -0.39074    -0.35025     0.58234
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.53 kB
  Total+kin.     4.613       4.571       4.399      -0.396      -0.522       0.824


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30145006 eV

  energy  without entropy=     -461.04167725  energy(sigma->0) =     -461.17156366
 
 d Force = 0.2269555E-01[ 0.517E-02, 0.402E-01]  d Energy = 0.2269064E-01 0.491E-05
 d Force =-0.4009984E-01[-0.768E-01,-0.342E-02]  d Ewald  =-0.4010680E-01 0.696E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.301450  see above
  kinetic energy EKIN   =         9.000154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.63 K)
  nose potential ES     =        -9.051459
  nose kinetic   EPS    =         0.005200
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347554 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5504
    FEWALD:  cpu time    0.0238: real time    0.0245

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        803.55        793.01

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0339: real time    6.3823


--------------------------------------- Iteration   3060(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1205
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.2166: real time    1.2171
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3927: real time    1.4340

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.2173252E-01  (-0.9448270E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0604462 magnetization 

  free energy =  -0.461323182554E+03  energy without entropy=  -0.461063437545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3060(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0839: real time    1.0843
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    1.2713: real time    1.2941

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2544102E-05  (-0.2515289E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0604317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720

  free energy =  -0.461323185098E+03  energy without entropy=  -0.461063446020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3060(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8534: real time    0.8537
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9623: real time    1.0003

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1189574E-07  (-0.5828482E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0604317 magnetization 

  free energy =  -0.461323185087E+03  energy without entropy=  -0.461063441655E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.61010  -627.04240  -628.17855    -0.20240    -1.13240     0.10601
  Hartree     3.93872     4.31508     4.34445     0.45755    -0.09291    -0.82187
  E(xc)    -439.40273  -439.44107  -439.45388     0.02962    -0.04173    -0.03269
  Local      24.66832    23.48242    23.54547    -0.79935    -0.63170     1.56990
  n-local   377.02680   377.02680   377.02680     0.00000     0.00000     0.00000
  augment    17.14344    17.14344    17.14344     0.00000     0.00000     0.00000
  Kinetic   621.07799   620.46419   621.82289    -0.80673     0.84286     1.07861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93094     8.03697     8.33912    -1.32132    -1.05587     1.89996
  in kB       2.80431     2.52360     2.61848    -0.41489    -0.33154     0.59659
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.54 kB
  Total+kin.     4.640       4.581       4.402      -0.412      -0.507       0.843


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32318509 eV

  energy  without entropy=     -461.06344165  energy(sigma->0) =     -461.19331337
 
 d Force = 0.2175345E-01[ 0.408E-02, 0.394E-01]  d Energy = 0.2173503E-01 0.184E-04
 d Force =-0.4680920E-01[-0.837E-01,-0.990E-02]  d Ewald  =-0.4681639E-01 0.719E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.323185  see above
  kinetic energy EKIN   =         9.075633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.98 K)
  nose potential ES     =        -9.109348
  nose kinetic   EPS    =         0.008873
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348027 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5414
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        803.95        792.27

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.6182: real time    5.9969


--------------------------------------- Iteration   3061(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1274
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.3227: real time    1.3229
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4995: real time    1.5457

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.2032298E-01  (-0.8484650E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604801 magnetization 

  free energy =  -0.461343508079E+03  energy without entropy=  -0.461083674685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3061(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1090
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0598: real time    1.0602
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2639

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2492087E-05  (-0.2480817E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  0.7603

  free energy =  -0.461343510571E+03  energy without entropy=  -0.461083673149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3061(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8298: real time    0.8300
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9536: real time    0.9690

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.9628820E-08  (-0.4741749E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604632 magnetization 

  free energy =  -0.461343510581E+03  energy without entropy=  -0.461083676610E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.65303  -627.05865  -628.06512    -0.22617    -1.01674     0.06331
  Hartree     3.93714     4.35025     4.38630     0.48008    -0.06438    -0.86556
  E(xc)    -439.40121  -439.43916  -439.45113     0.02928    -0.04026    -0.03351
  Local      24.69527    23.39296    23.45425    -0.87635    -0.66477     1.67212
  n-local   377.03438   377.03438   377.03438     0.00000     0.00000     0.00000
  augment    17.14372    17.14372    17.14372     0.00000     0.00000     0.00000
  Kinetic   621.15109   620.51395   621.70372    -0.80592     0.79488     1.10523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99587     8.02597     8.29464    -1.39909    -0.99126     1.94158
  in kB       2.82470     2.52015     2.60451    -0.43931    -0.31125     0.60966
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.56 kB
  Total+kin.     4.673       4.593       4.412      -0.429      -0.490       0.859


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34351058 eV

  energy  without entropy=     -461.08367661  energy(sigma->0) =     -461.21359360
 
 d Force = 0.2033902E-01[ 0.251E-02, 0.382E-01]  d Energy = 0.2032549E-01 0.135E-04
 d Force =-0.5424550E-01[-0.914E-01,-0.171E-01]  d Ewald  =-0.5425278E-01 0.728E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.343511  see above
  kinetic energy EKIN   =         9.163633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.71 K)
  nose potential ES     =        -9.181555
  nose kinetic   EPS    =         0.012852
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348581 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5567
    FEWALD:  cpu time    0.0236: real time    0.0244

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        803.67        792.97

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.6861: real time    6.0437


--------------------------------------- Iteration   3062(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1267
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.3307: real time    1.3312
       DOS:  cpu time    0.0025: real time    0.0052
    CHARGE:  cpu time    0.0602: real time    0.0619
    MIXING:  cpu time    0.0046: real time    0.0169
    --------------------------------------------
      LOOP:  cpu time    1.5076: real time    1.5750

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.1844241E-01  (-0.7835230E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0605170 magnetization 

  free energy =  -0.461361952979E+03  energy without entropy=  -0.461101905542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3062(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0618: real time    1.0623
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    1.2398: real time    1.3093

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2651124E-05  (-0.2619590E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0605006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6413
  0.6413

  free energy =  -0.461361955630E+03  energy without entropy=  -0.461101913324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3062(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.2901
    SETDIJ:  cpu time    0.0261: real time    0.0325
     EDDAV:  cpu time    0.8398: real time    0.8405
       DOS:  cpu time    0.0022: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.9490: real time    1.1315

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.6441041E-08  (-0.5779445E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0605006 magnetization 

  free energy =  -0.461361955623E+03  energy without entropy=  -0.461101909026E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2308
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.69981  -627.07376  -627.94080    -0.25521    -0.89983     0.01924
  Hartree     3.93266     4.39018     4.43171     0.50081    -0.03750    -0.90962
  E(xc)    -439.40114  -439.43745  -439.44873     0.02895    -0.03862    -0.03402
  Local      24.72541    23.29730    23.35254    -0.94926    -0.69087     1.77894
  n-local   377.04145   377.04145   377.04145     0.00000     0.00000     0.00000
  augment    17.14404    17.14404    17.14404     0.00000     0.00000     0.00000
  Kinetic   621.23065   620.55914   621.58720    -0.80240     0.74519     1.12492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06177     8.00941     8.25591    -1.47711    -0.92163     1.97947
  in kB       2.84539     2.51495     2.59235    -0.46381    -0.28939     0.62155
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.58 kB
  Total+kin.     4.709       4.604       4.426      -0.446      -0.472       0.873


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36195562 eV

  energy  without entropy=     -461.10190903  energy(sigma->0) =     -461.23193232
 
 d Force = 0.1844943E-01[ 0.447E-03, 0.365E-01]  d Energy = 0.1844504E-01 0.438E-05
 d Force =-0.6240916E-01[-0.999E-01,-0.249E-01]  d Ewald  =-0.6241650E-01 0.733E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2450


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.361956  see above
  kinetic energy EKIN   =         9.261966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.76 K)
  nose potential ES     =        -9.265907
  nose kinetic   EPS    =         0.016694
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349203 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3753: real time    0.5723
    FEWALD:  cpu time    0.0231: real time    0.0235

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        803.98        792.07

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.6720: real time    6.3921


--------------------------------------- Iteration   3063(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1402
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4504: real time    1.4509
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6270: real time    1.6874

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1614483E-01  (-0.7775589E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0605615 magnetization 

  free energy =  -0.461378100464E+03  energy without entropy=  -0.461117732833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3063(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1255
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0339: real time    1.0341
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0603
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2255: real time    1.2540

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3100975E-05  (-0.3097947E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0605425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.461378103565E+03  energy without entropy=  -0.461117731463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3063(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8393: real time    0.8398
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9650: real time    0.9839

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1878971E-07  (-0.5394066E-07)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0605425 magnetization 

  free energy =  -0.461378103584E+03  energy without entropy=  -0.461117734358E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.74921  -627.08759  -627.80632    -0.28921    -0.78235    -0.02572
  Hartree     3.92711     4.43267     4.48194     0.51959    -0.01247    -0.95395
  E(xc)    -439.40275  -439.43647  -439.44713     0.02860    -0.03681    -0.03419
  Local      24.75603    23.19766    23.23914    -1.01736    -0.70998     1.89010
  n-local   377.04933   377.04933   377.04933     0.00000     0.00000     0.00000
  augment    17.14439    17.14439    17.14439     0.00000     0.00000     0.00000
  Kinetic   621.31610   620.59954   621.47483    -0.79635     0.69488     1.13758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12952     7.98805     8.22470    -1.55473    -0.84674     2.01383
  in kB       2.86667     2.50824     2.58255    -0.48818    -0.26588     0.63234
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.60 kB
  Total+kin.     4.749       4.615       4.444      -0.463      -0.451       0.885


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37810358 eV

  energy  without entropy=     -461.11773436  energy(sigma->0) =     -461.24791897
 
 d Force = 0.1614285E-01[-0.200E-02, 0.343E-01]  d Energy = 0.1614796E-01-0.511E-05
 d Force =-0.7127031E-01[-0.109E+00,-0.335E-01]  d Ewald  =-0.7127760E-01 0.728E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.378104  see above
  kinetic energy EKIN   =         9.368211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.07 K)
  nose potential ES     =        -9.359978
  nose kinetic   EPS    =         0.019992
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349878 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3759: real time    0.6087
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        804.53        791.64

    ORTHCH:  cpu time    0.1005: real time    0.1005
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.7878: real time    6.2468


--------------------------------------- Iteration   3064(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1270
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4948: real time    1.4951
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6712: real time    1.7204

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1347499E-01  (-0.7982444E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0606053 magnetization 

  free energy =  -0.461391578554E+03  energy without entropy=  -0.461130783681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3064(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0451: real time    1.0454
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2354: real time    1.2566

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4577010E-05  (-0.4557063E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0605867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

  free energy =  -0.461391583131E+03  energy without entropy=  -0.461130792025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3064(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8729: real time    0.8740
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9968: real time    1.0109

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2077422E-07  (-0.8239538E-07)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0605867 magnetization 

  free energy =  -0.461391583152E+03  energy without entropy=  -0.461130788358E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.79994  -627.09994  -627.66244    -0.32778    -0.66500    -0.07112
  Hartree     3.91949     4.47936     4.53599     0.53613     0.01049    -0.99827
  E(xc)    -439.40618  -439.43659  -439.44673     0.02819    -0.03486    -0.03399
  Local      24.78707    23.09232    23.11543    -1.07970    -0.72193     2.00515
  n-local   377.06185   377.06185   377.06185     0.00000     0.00000     0.00000
  augment    17.14473    17.14473    17.14473     0.00000     0.00000     0.00000
  Kinetic   621.40700   620.63553   621.36736    -0.78800     0.64451     1.14294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20254     7.96577     8.20471    -1.63115    -0.76679     2.04470
  in kB       2.88959     2.50125     2.57627    -0.51218    -0.24077     0.64204
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.63 kB
  Total+kin.     4.794       4.626       4.468      -0.480      -0.429       0.895


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39158315 eV

  energy  without entropy=     -461.13078836  energy(sigma->0) =     -461.26118575
 
 d Force = 0.1346365E-01[-0.482E-02, 0.318E-01]  d Energy = 0.1347957E-01-0.159E-04
 d Force =-0.8078463E-01[-0.119E+00,-0.427E-01]  d Ewald  =-0.8079217E-01 0.754E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2190


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.391583  see above
  kinetic energy EKIN   =         9.479729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.53 K)
  nose potential ES     =        -9.461144
  nose kinetic   EPS    =         0.022407
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350592 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3748: real time    0.6077
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        804.80        791.88

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.8942: real time    6.3329


--------------------------------------- Iteration   3065(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1321
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5339: real time    1.5341
       DOS:  cpu time    0.0025: real time    0.0064
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7117: real time    1.7693

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1040820E-01  (-0.8372653E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0606525 magnetization 

  free energy =  -0.461401991332E+03  energy without entropy=  -0.461140687733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3065(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1074
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2287: real time    1.2468

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6900869E-05  (-0.6883890E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0606379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.461401998233E+03  energy without entropy=  -0.461140690920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3065(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9493: real time    0.9496
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0772: real time    1.0930

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6072833E-07  (-0.1118266E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0606379 magnetization 

  free energy =  -0.461401998294E+03  energy without entropy=  -0.461140694020E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.85077  -627.11059  -627.51008    -0.37044    -0.54853    -0.11654
  Hartree     3.91157     4.52823     4.59489     0.55023     0.03121    -1.04252
  E(xc)    -439.41131  -439.43799  -439.44786     0.02770    -0.03279    -0.03346
  Local      24.81583    22.98339    22.98059    -1.13547    -0.72678     2.12376
  n-local   377.07653   377.07653   377.07653     0.00000     0.00000     0.00000
  augment    17.14510    17.14510    17.14510     0.00000     0.00000     0.00000
  Kinetic   621.50265   620.66710   621.26632    -0.77757     0.59514     1.14098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27812     7.94027     8.19401    -1.70555    -0.68175     2.07223
  in kB       2.91333     2.49324     2.57291    -0.53554    -0.21407     0.65068
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.66 kB
  Total+kin.     4.841       4.635       4.494      -0.496      -0.404       0.902


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40199829 eV

  energy  without entropy=     -461.14069402  energy(sigma->0) =     -461.27134616
 
 d Force = 0.1044605E-01[-0.797E-02, 0.289E-01]  d Energy = 0.1041514E-01 0.309E-04
 d Force =-0.9087769E-01[-0.129E+00,-0.525E-01]  d Ewald  =-0.9088503E-01 0.734E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.401998  see above
  kinetic energy EKIN   =         9.593685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.07 K)
  nose potential ES     =        -9.566655
  nose kinetic   EPS    =         0.023702
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351267 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5825
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        804.80        790.90

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0182: real time    6.4379


--------------------------------------- Iteration   3066(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1361
    SETDIJ:  cpu time    0.0271: real time    0.0275
     EDDAV:  cpu time    1.4152: real time    1.4158
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5941: real time    1.6479

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.7101969E-02  (-0.7870859E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0607133 magnetization 

  free energy =  -0.461409100203E+03  energy without entropy=  -0.461147216930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3066(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1134
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0489: real time    1.0491
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2369: real time    1.2571

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3044229E-05  (-0.3038613E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0606943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7352
  0.7352

  free energy =  -0.461409103247E+03  energy without entropy=  -0.461147221958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3066(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8104: real time    0.8106
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9434: real time    0.9587

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.1044646E-07  (-0.5488864E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0606943 magnetization 

  free energy =  -0.461409103257E+03  energy without entropy=  -0.461147219377E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.90050  -627.11924  -627.35023    -0.41666    -0.43367    -0.16155
  Hartree     3.90232     4.58101     4.65750     0.56172     0.04955    -1.08642
  E(xc)    -439.41783  -439.44065  -439.45058     0.02710    -0.03066    -0.03261
  Local      24.84239    22.86896    22.83623    -1.18388    -0.72465     2.24544
  n-local   377.08902   377.08902   377.08902     0.00000     0.00000     0.00000
  augment    17.14551    17.14551    17.14551     0.00000     0.00000     0.00000
  Kinetic   621.60232   620.69488   621.17231    -0.76544     0.54741     1.13145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35175     7.90802     8.18827    -1.77717    -0.59202     2.09631
  in kB       2.93644     2.48311     2.57111    -0.55803    -0.18590     0.65824
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.68 kB
  Total+kin.     4.890       4.642       4.522      -0.511      -0.378       0.908


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40910326 eV

  energy  without entropy=     -461.14721938  energy(sigma->0) =     -461.27816132
 
 d Force = 0.7091298E-02[-0.115E-01, 0.257E-01]  d Energy = 0.7104963E-02-0.137E-04
 d Force =-0.1014530E+00[-0.140E+00,-0.628E-01]  d Ewald  =-0.1014604E+00 0.734E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2066


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.409103  see above
  kinetic energy EKIN   =         9.707062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.59 K)
  nose potential ES     =        -9.673698
  nose kinetic   EPS    =         0.023765
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351974 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5979
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6396.72 KBytes
  max/ min on nodes  :        804.61        790.94

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.7707: real time    6.1848


--------------------------------------- Iteration   3067(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1331
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.5300: real time    1.5305
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7055: real time    1.7594

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.3439206E-02  (-0.8408142E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0607810 magnetization 

  free energy =  -0.461412542453E+03  energy without entropy=  -0.461150034870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3067(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0597
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6197101E-05  (-0.6175119E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0607690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734

  free energy =  -0.461412548650E+03  energy without entropy=  -0.461150036832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3067(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1130
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.8952: real time    0.8959
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0239: real time    1.0391

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5172387E-07  (-0.9508377E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0607690 magnetization 

  free energy =  -0.461412548701E+03  energy without entropy=  -0.461150039914E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.94797  -627.12561  -627.18401    -0.46582    -0.32119    -0.20579
  Hartree     3.89366     4.63548     4.72507     0.57043     0.06531    -1.12977
  E(xc)    -439.42532  -439.44430  -439.45469     0.02639    -0.02853    -0.03146
  Local      24.86398    22.75138    22.68131    -1.22428    -0.71575     2.36957
  n-local   377.10027   377.10027   377.10027     0.00000     0.00000     0.00000
  augment    17.14610    17.14610    17.14610     0.00000     0.00000     0.00000
  Kinetic   621.70509   620.71923   621.08709    -0.75177     0.50223     1.11462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42431     7.87106     8.18965    -1.84505    -0.49794     2.11717
  in kB       2.95923     2.47151     2.57155    -0.57935    -0.15635     0.66479
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.71 kB
  Total+kin.     4.939       4.645       4.552      -0.525      -0.350       0.911


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41254870 eV

  energy  without entropy=     -461.15003991  energy(sigma->0) =     -461.28129431
 
 d Force = 0.3464973E-02[-0.152E-01, 0.222E-01]  d Energy = 0.3445444E-02 0.195E-04
 d Force =-0.1123656E+00[-0.151E+00,-0.735E-01]  d Ewald  =-0.1123724E+00 0.674E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.412549  see above
  kinetic energy EKIN   =         9.816793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.00 K)
  nose potential ES     =        -9.779476
  nose kinetic   EPS    =         0.022613
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352618 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6259
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        804.10        791.17

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9600: real time    6.4437


--------------------------------------- Iteration   3068(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1347
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5173: real time    1.5177
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6964: real time    1.7479

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2648179E-03  (-0.7929310E-04)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0608744 magnetization 

  free energy =  -0.461412283832E+03  energy without entropy=  -0.461149123912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3068(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1246
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0499: real time    1.0502
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2288: real time    1.2703

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4647617E-05  (-0.4644601E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0608559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7402
  0.7402

  free energy =  -0.461412288479E+03  energy without entropy=  -0.461149129929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3068(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8643: real time    0.8648
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9917: real time    1.0044

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2154366E-07  (-0.7754124E-07)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0608559 magnetization 

  free energy =  -0.461412288501E+03  energy without entropy=  -0.461149128298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2276: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.99212  -627.12943  -627.01260    -0.51723    -0.21185    -0.24892
  Hartree     3.88449     4.69330     4.79609     0.57607     0.07843    -1.17248
  E(xc)    -439.43350  -439.44863  -439.45976     0.02565    -0.02647    -0.02999
  Local      24.88094    22.62886    22.51792    -1.25584    -0.70040     2.49572
  n-local   377.12012   377.12012   377.12012     0.00000     0.00000     0.00000
  augment    17.14679    17.14679    17.14679     0.00000     0.00000     0.00000
  Kinetic   621.80983   620.74096   621.01099    -0.73692     0.46023     1.09043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50505     7.84048     8.20805    -1.90826    -0.40005     2.13476
  in kB       2.98458     2.46191     2.57732    -0.59919    -0.12562     0.67031
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.74 kB
  Total+kin.     4.992       4.648       4.585      -0.538      -0.320       0.912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41228850 eV

  energy  without entropy=     -461.14912830  energy(sigma->0) =     -461.28070840
 
 d Force =-0.2748426E-03[-0.190E-01, 0.185E-01]  d Energy =-0.2602004E-03-0.146E-04
 d Force =-0.1234470E+00[-0.163E+00,-0.844E-01]  d Ewald  =-0.1234531E+00 0.612E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.412289  see above
  kinetic energy EKIN   =         9.919933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.21 K)
  nose potential ES     =        -9.881281
  nose kinetic   EPS    =         0.020388
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353249 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5897
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6398.75 KBytes
  max/ min on nodes  :        805.12        790.47

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9089: real time    6.3593


--------------------------------------- Iteration   3069(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1338
    SETDIJ:  cpu time    0.0265: real time    0.0275
     EDDAV:  cpu time    1.5157: real time    1.5162
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6935: real time    1.7461

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.4058916E-02  (-0.8353634E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0609727 magnetization 

  free energy =  -0.461408229564E+03  energy without entropy=  -0.461144418332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3069(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0578: real time    1.0582
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4550794E-05  (-0.4546780E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0609544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.6640

  free energy =  -0.461408234115E+03  energy without entropy=  -0.461144418525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3069(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8398: real time    0.8400
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9675: real time    0.9826

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1907483E-07  (-0.6833006E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0609544 magnetization 

  free energy =  -0.461408234134E+03  energy without entropy=  -0.461144421665E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.03192  -627.13042  -626.83729    -0.57017    -0.10637    -0.29066
  Hartree     3.87683     4.75196     4.87183     0.57858     0.08880    -1.21406
  E(xc)    -439.44228  -439.45329  -439.46522     0.02494    -0.02453    -0.02824
  Local      24.89062    22.50406    22.34507    -1.27817    -0.67900     2.62279
  n-local   377.14260   377.14260   377.14260     0.00000     0.00000     0.00000
  augment    17.14758    17.14758    17.14758     0.00000     0.00000     0.00000
  Kinetic   621.91534   620.76040   620.94527    -0.72105     0.42215     1.05921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58728     7.81139     8.23835    -1.96588    -0.29895     2.14904
  in kB       3.01040     2.45277     2.58684    -0.61728    -0.09387     0.67480
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.77 kB
  Total+kin.     5.044       4.649       4.620      -0.550      -0.288       0.911


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40823413 eV

  energy  without entropy=     -461.14442166  energy(sigma->0) =     -461.27632790
 
 d Force =-0.4072570E-02[-0.229E-01, 0.147E-01]  d Energy =-0.4054367E-02-0.182E-04
 d Force =-0.1345101E+00[-0.174E+00,-0.953E-01]  d Ewald  =-0.1345160E+00 0.589E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2090


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.408234  see above
  kinetic energy EKIN   =        10.013647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.12 K)
  nose potential ES     =        -9.976569
  nose kinetic   EPS    =         0.017339
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353818 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5538
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        806.05        790.94

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.8866: real time    6.2760


--------------------------------------- Iteration   3070(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1292
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5065: real time    1.5068
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6819: real time    1.7318

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.7883337E-02  (-0.8554232E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0610817 magnetization 

  free energy =  -0.461400350777E+03  energy without entropy=  -0.461135905954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3070(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1122
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0472: real time    1.0476
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2249: real time    1.2537

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4694821E-05  (-0.4669110E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0610701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.6177

  free energy =  -0.461400355472E+03  energy without entropy=  -0.461135912186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3070(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8894: real time    0.8905
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0025: real time    1.0401

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2058960E-07  (-0.8673695E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0610701 magnetization 

  free energy =  -0.461400355493E+03  energy without entropy=  -0.461135910470E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2963: real time    0.2966
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.06648  -627.12837  -626.65943    -0.62386    -0.00545    -0.33077
  Hartree     3.86947     4.81323     4.95067     0.57782     0.09646    -1.25439
  E(xc)    -439.45182  -439.45814  -439.47051     0.02434    -0.02279    -0.02627
  Local      24.89382    22.37512    22.16499    -1.29075    -0.65216     2.75015
  n-local   377.16533   377.16533   377.16533     0.00000     0.00000     0.00000
  augment    17.14853    17.14853    17.14853     0.00000     0.00000     0.00000
  Kinetic   622.02017   620.77889   620.89025    -0.70457     0.38847     1.02112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66753     7.78310     8.27834    -2.01702    -0.19546     2.15985
  in kB       3.03560     2.44389     2.59939    -0.63334    -0.06137     0.67819
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.80 kB
  Total+kin.     5.096       4.648       4.655      -0.560      -0.255       0.908


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40035549 eV

  energy  without entropy=     -461.13591047  energy(sigma->0) =     -461.26813298
 
 d Force =-0.7878168E-02[-0.267E-01, 0.110E-01]  d Energy =-0.7878641E-02 0.473E-06
 d Force =-0.1453458E+00[-0.185E+00,-0.106E+00]  d Ewald  =-0.1453507E+00 0.493E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2140


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.400355  see above
  kinetic energy EKIN   =        10.095307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.66 K)
  nose potential ES     =       -10.063028
  nose kinetic   EPS    =         0.013790
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354287 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5704
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        805.82        791.02

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9007: real time    6.3400


--------------------------------------- Iteration   3071(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1350
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    1.5156: real time    1.5161
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6914: real time    1.7465

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1158419E-01  (-0.9358526E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0612137 magnetization 

  free energy =  -0.461388771277E+03  energy without entropy=  -0.461123739024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3071(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0603: real time    1.0608
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2663

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5081536E-05  (-0.5079965E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0612033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117

  free energy =  -0.461388776359E+03  energy without entropy=  -0.461123739404E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3071(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8559: real time    0.8563
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9813: real time    0.9994

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3634204E-07  (-0.9211432E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0612033 magnetization 

  free energy =  -0.461388776395E+03  energy without entropy=  -0.461123741801E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2948
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0049: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.09502  -627.12312  -626.48044    -0.67751     0.09030    -0.36907
  Hartree     3.86440     4.87463     5.03390     0.57382     0.10138    -1.29326
  E(xc)    -439.46248  -439.46331  -439.47536     0.02385    -0.02130    -0.02417
  Local      24.88826    22.24488    21.97675    -1.29344    -0.62049     2.87688
  n-local   377.19190   377.19190   377.19190     0.00000     0.00000     0.00000
  augment    17.14962    17.14962    17.14962     0.00000     0.00000     0.00000
  Kinetic   622.12277   620.79676   620.84711    -0.68759     0.35966     0.97682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.74796     7.75986     8.33199    -2.06086    -0.09045     2.16720
  in kB       3.06085     2.43659     2.61624    -0.64711    -0.02840     0.68050
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.83 kB
  Total+kin.     5.146       4.644       4.690      -0.568      -0.221       0.903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38877640 eV

  energy  without entropy=     -461.12374180  energy(sigma->0) =     -461.25625910
 
 d Force =-0.1157629E-01[-0.304E-01, 0.729E-02]  d Energy =-0.1157910E-01 0.281E-05
 d Force =-0.1557158E+00[-0.195E+00,-0.116E+00]  d Ewald  =-0.1557198E+00 0.401E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.388776  see above
  kinetic energy EKIN   =        10.162655
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.75 K)
  nose potential ES     =       -10.138643
  nose kinetic   EPS    =         0.010104
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354661 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5985
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        805.62        791.02

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    5.9199: real time    6.3505


--------------------------------------- Iteration   3072(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1322
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4938: real time    1.4942
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6723: real time    1.7226

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1506430E-01  (-0.9523444E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0613601 magnetization 

  free energy =  -0.461373712060E+03  energy without entropy=  -0.461108148554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3072(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0504: real time    1.0507
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2681

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5322618E-05  (-0.5302725E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0613498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5859
  0.5859

  free energy =  -0.461373717383E+03  energy without entropy=  -0.461108152881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3072(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1036: real time    0.1308
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8564: real time    0.8568
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9886: real time    1.0169

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2517027E-07  (-0.9677944E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0613498 magnetization 

  free energy =  -0.461373717408E+03  energy without entropy=  -0.461108152166E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.11687  -627.11456  -626.30174    -0.73027     0.18033    -0.40546
  Hartree     3.86039     4.93763     5.11978     0.56646     0.10370    -1.33026
  E(xc)    -439.47461  -439.46930  -439.47976     0.02345    -0.02005    -0.02195
  Local      24.87496    22.11201    21.78272    -1.28595    -0.58482     3.00186
  n-local   377.22130   377.22130   377.22130     0.00000     0.00000     0.00000
  augment    17.15082    17.15082    17.15082     0.00000     0.00000     0.00000
  Kinetic   622.22187   620.81519   620.81560    -0.67039     0.33598     0.92663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82636     7.74159     8.39723    -2.09670     0.01515     2.17083
  in kB       3.08547     2.43086     2.63673    -0.65836     0.00476     0.68164
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.85 kB
  Total+kin.     5.194       4.638       4.725      -0.575      -0.185       0.895


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37371741 eV

  energy  without entropy=     -461.10815217  energy(sigma->0) =     -461.24093479
 
 d Force =-0.1507484E-01[-0.339E-01, 0.376E-02]  d Energy =-0.1505899E-01-0.159E-04
 d Force =-0.1653996E+00[-0.205E+00,-0.126E+00]  d Ewald  =-0.1654032E+00 0.365E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.373717  see above
  kinetic energy EKIN   =        10.213880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.34 K)
  nose potential ES     =       -10.201754
  nose kinetic   EPS    =         0.006640
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354952 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6163
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        805.27        790.90

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.8953: real time    6.4022


--------------------------------------- Iteration   3073(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1318
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5029: real time    1.5034
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6781: real time    1.7308

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1825790E-01  (-0.9218109E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0615161 magnetization 

  free energy =  -0.461355459487E+03  energy without entropy=  -0.461089442592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3073(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1197
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.1283: real time    1.1287
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3174: real time    1.3429

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.5076091E-05  (-0.5065593E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0615072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806

  free energy =  -0.461355464563E+03  energy without entropy=  -0.461089443306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3073(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8823: real time    0.8828
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0088: real time    1.0250

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2797424E-07  (-0.9399129E-07)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0615072 magnetization 

  free energy =  -0.461355464591E+03  energy without entropy=  -0.461089445439E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2965
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.13151  -627.10268  -626.12480    -0.78135     0.26422    -0.43990
  Hartree     3.85928     4.99962     5.20940     0.55571     0.10341    -1.36512
  E(xc)    -439.48829  -439.47670  -439.48410     0.02308    -0.01900    -0.01957
  Local      24.85191    21.97969    21.58235    -1.26825    -0.54587     3.12395
  n-local   377.25396   377.25396   377.25396     0.00000     0.00000     0.00000
  augment    17.15209    17.15209    17.15209     0.00000     0.00000     0.00000
  Kinetic   622.31622   620.83425   620.79629    -0.65308     0.31771     0.87139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.90217     7.72874     8.47370    -2.12389     0.12047     2.17075
  in kB       3.10928     2.42682     2.66074    -0.66690     0.03783     0.68162
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.88 kB
  Total+kin.     5.239       4.629       4.759      -0.579      -0.149       0.886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35546459 eV

  energy  without entropy=     -461.08944544  energy(sigma->0) =     -461.22245501
 
 d Force =-0.1827452E-01[-0.370E-01, 0.496E-03]  d Energy =-0.1825282E-01-0.217E-04
 d Force =-0.1741641E+00[-0.213E+00,-0.135E+00]  d Ewald  =-0.1741666E+00 0.249E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2143


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.355465  see above
  kinetic energy EKIN   =        10.247710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.39 K)
  nose potential ES     =       -10.251096
  nose kinetic   EPS    =         0.003712
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355139 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.6284
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        806.02        791.88

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0054: real time    6.4746


--------------------------------------- Iteration   3074(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1410
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5291: real time    1.5297
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7088: real time    1.7659

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2116716E-01  (-0.9203788E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0616811 magnetization 

  free energy =  -0.461334297408E+03  energy without entropy=  -0.461067910452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3074(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7141461E-05  (-0.7140897E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0616809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.461334304549E+03  energy without entropy=  -0.461067916359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3074(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8896: real time    0.8898
       DOS:  cpu time    0.0023: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    1.0168: real time    1.0384

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6921618E-07  (-0.1238443E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0616809 magnetization 

  free energy =  -0.461334304618E+03  energy without entropy=  -0.461067915810E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.13855  -627.08759  -625.95106    -0.82995     0.34167    -0.47239
  Hartree     3.85973     5.06220     5.30090     0.54167     0.10073    -1.39754
  E(xc)    -439.50327  -439.48603  -439.48900     0.02270    -0.01812    -0.01694
  Local      24.82052    21.84660    21.37836    -1.24051    -0.50470     3.24196
  n-local   377.28549   377.28549   377.28549     0.00000     0.00000     0.00000
  augment    17.15350    17.15350    17.15350     0.00000     0.00000     0.00000
  Kinetic   622.40451   620.85534   620.78864    -0.63583     0.30499     0.81166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.97043     7.71802     8.55533    -2.14192     0.22456     2.16675
  in kB       3.13071     2.42345     2.68637    -0.67256     0.07051     0.68036
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.90 kB
  Total+kin.     5.279       4.618       4.790      -0.581      -0.112       0.875


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33430462 eV

  energy  without entropy=     -461.06791581  energy(sigma->0) =     -461.20111021
 
 d Force =-0.2116961E-01[-0.399E-01,-0.241E-02]  d Energy =-0.2115997E-01-0.963E-05
 d Force =-0.1817891E+00[-0.221E+00,-0.143E+00]  d Ewald  =-0.1817905E+00 0.139E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2244


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.334305  see above
  kinetic energy EKIN   =        10.263380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.88 K)
  nose potential ES     =       -10.285836
  nose kinetic   EPS    =         0.001559
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355202 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6296
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        806.99        792.38

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9548: real time    6.4876


--------------------------------------- Iteration   3075(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1379
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5831: real time    1.5837
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7617: real time    1.8174

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2366281E-01  (-0.9504436E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0618723 magnetization 

  free energy =  -0.461310641735E+03  energy without entropy=  -0.461043977549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3075(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0677: real time    1.0680
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9505215E-05  (-0.9484639E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0618740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316

  free energy =  -0.461310651241E+03  energy without entropy=  -0.461043983696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3075(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9513: real time    0.9517
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0763: real time    1.0941

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7556537E-07  (-0.1617268E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0618740 magnetization 

  free energy =  -0.461310651316E+03  energy without entropy=  -0.461043985459E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3353: real time    0.3359
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.13775  -627.06946  -625.78192    -0.87532     0.41251    -0.50300
  Hartree     3.86381     5.12233     5.39553     0.52441     0.09577    -1.42723
  E(xc)    -439.51908  -439.49747  -439.49527     0.02233    -0.01740    -0.01408
  Local      24.77873    21.71647    21.17017    -1.20300    -0.46229     3.35462
  n-local   377.32254   377.32254   377.32254     0.00000     0.00000     0.00000
  augment    17.15507    17.15507    17.15507     0.00000     0.00000     0.00000
  Kinetic   622.48577   620.87852   620.79281    -0.61865     0.29788     0.74844
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03760     7.71651     8.64743    -2.15024     0.32646     2.15875
  in kB       3.15180     2.42298     2.71529    -0.67517     0.10251     0.67785
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.91 kB
  Total+kin.     5.316       4.605       4.820      -0.582      -0.074       0.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31065132 eV

  energy  without entropy=     -461.04398546  energy(sigma->0) =     -461.17731839
 
 d Force =-0.2366027E-01[-0.423E-01,-0.504E-02]  d Energy =-0.2365330E-01-0.697E-05
 d Force =-0.1880686E+00[-0.227E+00,-0.149E+00]  d Ewald  =-0.1880691E+00 0.502E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2369


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.310651  see above
  kinetic energy EKIN   =        10.260771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.80 K)
  nose potential ES     =       -10.305587
  nose kinetic   EPS    =         0.000317
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355150 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.6385
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        806.99        791.95

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0899: real time    6.6126


--------------------------------------- Iteration   3076(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1372
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5595: real time    1.5598
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7356: real time    1.7918

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2564373E-01  (-0.9802543E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0620837 magnetization 

  free energy =  -0.461285007514E+03  energy without entropy=  -0.461018156567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3076(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0602: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2765

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1101001E-04  (-0.1102662E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0620831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  0.7136

  free energy =  -0.461285018524E+03  energy without entropy=  -0.461018166702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3076(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9419: real time    0.9422
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0673: real time    1.0899

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1132057E-06  (-0.1621736E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0620831 magnetization 

  free energy =  -0.461285018637E+03  energy without entropy=  -0.461018166831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.12899  -627.04862  -625.61871    -0.91676     0.47673    -0.53187
  Hartree     3.86963     5.18200     5.49097     0.50409     0.08888    -1.45396
  E(xc)    -439.53512  -439.51079  -439.50351     0.02202    -0.01685    -0.01102
  Local      24.72880    21.58758    20.96103    -1.15617    -0.41985     3.46085
  n-local   377.35605   377.35605   377.35605     0.00000     0.00000     0.00000
  augment    17.15676    17.15676    17.15676     0.00000     0.00000     0.00000
  Kinetic   622.55878   620.90490   620.80762    -0.60168     0.29637     0.68233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09441     7.71638     8.73872    -2.14850     0.42528     2.14633
  in kB       3.16964     2.42294     2.74395    -0.67463     0.13354     0.67395
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.93 kB
  Total+kin.     5.347       4.589       4.844      -0.579      -0.037       0.848


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28501864 eV

  energy  without entropy=     -461.01816683  energy(sigma->0) =     -461.15159273
 
 d Force =-0.2562581E-01[-0.441E-01,-0.714E-02]  d Energy =-0.2563268E-01 0.687E-05
 d Force =-0.1928188E+00[-0.231E+00,-0.154E+00]  d Ewald  =-0.1928185E+00-0.367E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2448


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.285019  see above
  kinetic energy EKIN   =        10.240443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.17 K)
  nose potential ES     =       -10.310413
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354977 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.6549
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        806.33        791.25

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0405: real time    6.5995


--------------------------------------- Iteration   3077(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1352
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5058: real time    1.5063
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6817: real time    1.7376

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.2704784E-01  (-0.8811401E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0622973 magnetization 

  free energy =  -0.461257970682E+03  energy without entropy=  -0.460991022424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3077(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.0593: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2739

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6134264E-05  (-0.6111965E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0623019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364

  free energy =  -0.461257976817E+03  energy without entropy=  -0.460991025676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3077(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1136
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9032: real time    0.9035
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0290: real time    1.0426

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3240439E-07  (-0.1221557E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0623019 magnetization 

  free energy =  -0.461257976849E+03  energy without entropy=  -0.460991027120E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.11236  -627.02543  -625.46266    -0.95364     0.53450    -0.55917
  Hartree     3.87931     5.23787     5.58853     0.48085     0.08021    -1.47753
  E(xc)    -439.55084  -439.52532  -439.51403     0.02181    -0.01650    -0.00790
  Local      24.66897    21.46406    20.75025    -1.10063    -0.37842     3.55949
  n-local   377.38963   377.38963   377.38963     0.00000     0.00000     0.00000
  augment    17.15852    17.15852    17.15852     0.00000     0.00000     0.00000
  Kinetic   622.62275   620.93431   620.83289    -0.58473     0.30028     0.61443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14448     7.72214     8.83164    -2.13633     0.52006     2.12933
  in kB       3.18536     2.42475     2.77313    -0.67081     0.16330     0.66861
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.94 kB
  Total+kin.     5.372       4.571       4.864      -0.574       0.000       0.832


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25797685 eV

  energy  without entropy=     -460.99102712  energy(sigma->0) =     -461.12450198
 
 d Force =-0.2702236E-01[-0.453E-01,-0.871E-02]  d Energy =-0.2704179E-01 0.194E-04
 d Force =-0.1958831E+00[-0.234E+00,-0.158E+00]  d Ewald  =-0.1958817E+00-0.140E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2210


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.257977  see above
  kinetic energy EKIN   =        10.203540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.02 K)
  nose potential ES     =       -10.300816
  nose kinetic   EPS    =         0.000562
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354691 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5890
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        807.07        790.98

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9567: real time    6.4392


--------------------------------------- Iteration   3078(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1388
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5589: real time    1.5593
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7380: real time    1.7939

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2779650E-01  (-0.9508770E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0625171 magnetization 

  free energy =  -0.461230180322E+03  energy without entropy=  -0.460963212640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3078(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0827: real time    1.0834
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2956

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9868972E-05  (-0.9891215E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0625229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  0.7814

  free energy =  -0.461230190191E+03  energy without entropy=  -0.460963220976E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3078(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1096
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0275: real time    1.0279
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1537: real time    1.1660

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9804126E-07  (-0.1639572E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0625229 magnetization 

  free energy =  -0.461230190289E+03  energy without entropy=  -0.460963221342E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2961
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.08807  -627.00037  -625.31488    -0.98540     0.58612    -0.58511
  Hartree     3.89084     5.29220     5.68575     0.45488     0.07017    -1.49750
  E(xc)    -439.56585  -439.54020  -439.52675     0.02171    -0.01636    -0.00477
  Local      24.60189    21.34394    20.54121    -1.03694    -0.33930     3.64929
  n-local   377.42635   377.42635   377.42635     0.00000     0.00000     0.00000
  augment    17.16028    17.16028    17.16028     0.00000     0.00000     0.00000
  Kinetic   622.67660   620.96760   620.86717    -0.56790     0.30947     0.54527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19054     7.73831     8.92763    -2.11364     0.61010     2.10718
  in kB       3.19983     2.42982     2.80327    -0.66368     0.19157     0.66165
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.94 kB
  Total+kin.     5.394       4.554       4.882      -0.567       0.037       0.814


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23019029 eV

  energy  without entropy=     -460.96322134  energy(sigma->0) =     -461.09670582
 
 d Force =-0.2777905E-01[-0.459E-01,-0.967E-02]  d Energy =-0.2778656E-01 0.751E-05
 d Force =-0.1971308E+00[-0.235E+00,-0.160E+00]  d Ewald  =-0.1971287E+00-0.206E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.230190  see above
  kinetic energy EKIN   =        10.151772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.41 K)
  nose potential ES     =       -10.277706
  nose kinetic   EPS    =         0.001794
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354330 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5845
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        806.25        791.17

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1648: real time    6.5941


--------------------------------------- Iteration   3079(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1403
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5683: real time    1.5687
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7459: real time    1.8049

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2791438E-01  (-0.9285940E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627349 magnetization 

  free energy =  -0.461202275811E+03  energy without entropy=  -0.460935356248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3079(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2686: real time    1.2871

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6402203E-05  (-0.6376401E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.461202282214E+03  energy without entropy=  -0.460935362202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3079(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9409: real time    0.9417
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0688: real time    1.0844

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1657327E-07  (-0.1209406E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627422 magnetization 

  free energy =  -0.461202282230E+03  energy without entropy=  -0.460935362673E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.05647  -626.97399  -625.17637    -1.01158     0.63206    -0.60995
  Hartree     3.90623     5.34156     5.78425     0.42639     0.05889    -1.51390
  E(xc)    -439.58007  -439.55440  -439.54123     0.02165    -0.01647    -0.00167
  Local      24.52604    21.23171    20.33282    -0.96593    -0.30347     3.72947
  n-local   377.46614   377.46614   377.46614     0.00000     0.00000     0.00000
  augment    17.16202    17.16202    17.16202     0.00000     0.00000     0.00000
  Kinetic   622.72018   621.00383   620.91017    -0.55098     0.32372     0.47580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23257     7.76537     9.02630    -2.08045     0.69473     2.07975
  in kB       3.21302     2.43832     2.83425    -0.65326     0.21814     0.65304
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.95 kB
  Total+kin.     5.412       4.538       4.896      -0.557       0.073       0.795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20228223 eV

  energy  without entropy=     -460.93536267  energy(sigma->0) =     -461.06882245
 
 d Force =-0.2790439E-01[-0.458E-01,-0.998E-02]  d Energy =-0.2790806E-01 0.367E-05
 d Force =-0.1964828E+00[-0.234E+00,-0.159E+00]  d Ewald  =-0.1964801E+00-0.261E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.202282  see above
  kinetic energy EKIN   =        10.087271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.41 K)
  nose potential ES     =       -10.242360
  nose kinetic   EPS    =         0.003473
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353898 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5999
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        805.90        791.52

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0742: real time    6.5220


--------------------------------------- Iteration   3080(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1357
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5639: real time    1.5641
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7420: real time    1.7949

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2741193E-01  (-0.9000148E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0629495 magnetization 

  free energy =  -0.461174870283E+03  energy without entropy=  -0.460908055019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3080(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1172
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0715: real time    1.0720
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2839

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6345784E-05  (-0.6348228E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0629586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7201
  0.7201

  free energy =  -0.461174876629E+03  energy without entropy=  -0.460908060931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3080(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1172
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    0.8729: real time    0.8733
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0003: real time    1.0195

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4489902E-07  (-0.1054073E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0629586 magnetization 

  free energy =  -0.461174876674E+03  energy without entropy=  -0.460908060999E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.01807  -626.94689  -625.04798    -1.03182     0.67291    -0.63397
  Hartree     3.92350     5.38798     5.88122     0.39562     0.04682    -1.52632
  E(xc)    -439.59363  -439.56713  -439.55681     0.02156    -0.01686     0.00139
  Local      24.44439    21.12579    20.12864    -0.88833    -0.27215     3.79886
  n-local   377.50610   377.50610   377.50610     0.00000     0.00000     0.00000
  augment    17.16372    17.16372    17.16372     0.00000     0.00000     0.00000
  Kinetic   622.75254   621.04359   620.96058    -0.53411     0.34283     0.40655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26705     7.80165     9.12396    -2.03708     0.77355     2.04652
  in kB       3.22385     2.44972     2.86492    -0.63964     0.24289     0.64261
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.95 kB
  Total+kin.     5.425       4.523       4.907      -0.545       0.108       0.774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17487667 eV

  energy  without entropy=     -460.90806100  energy(sigma->0) =     -461.04146884
 
 d Force =-0.2741723E-01[-0.451E-01,-0.969E-02]  d Energy =-0.2740556E-01-0.117E-04
 d Force =-0.1939023E+00[-0.230E+00,-0.157E+00]  d Ewald  =-0.1938992E+00-0.305E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2234


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.174877  see above
  kinetic energy EKIN   =        10.012491
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.08 K)
  nose potential ES     =       -10.196369
  nose kinetic   EPS    =         0.005332
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353423 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.6626
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        806.21        790.70

    ORTHCH:  cpu time    0.1013: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9953: real time    6.5063


--------------------------------------- Iteration   3081(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1375
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5489: real time    1.5495
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7298: real time    1.7830

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2634069E-01  (-0.8681912E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631620 magnetization 

  free energy =  -0.461148535935E+03  energy without entropy=  -0.460881866058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3081(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0589: real time    1.0592
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    1.2553: real time    1.2802

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7318486E-05  (-0.7298234E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479

  free energy =  -0.461148543253E+03  energy without entropy=  -0.460881872865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3081(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1209
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9396: real time    0.9448
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0493: real time    1.0932

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4627873E-07  (-0.1315059E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631742 magnetization 

  free energy =  -0.461148543300E+03  energy without entropy=  -0.460881873026E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0794: real time    0.0794
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.97346  -626.91969  -624.93040    -1.04582     0.70940    -0.65744
  Hartree     3.94418     5.42844     5.97823     0.36285     0.03417    -1.53475
  E(xc)    -439.60686  -439.57787  -439.57284     0.02139    -0.01755     0.00441
  Local      24.35618    21.03025    19.92743    -0.80513    -0.24624     3.85677
  n-local   377.54622   377.54622   377.54622     0.00000     0.00000     0.00000
  augment    17.16540    17.16540    17.16540     0.00000     0.00000     0.00000
  Kinetic   622.77365   621.08581   621.01813    -0.51704     0.36632     0.33840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29382     7.84708     9.22068    -1.98375     0.84611     2.00739
  in kB       3.23225     2.46398     2.89529    -0.62290     0.26568     0.63032
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.95 kB
  Total+kin.     5.433       4.510       4.915      -0.530       0.141       0.752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14854330 eV

  energy  without entropy=     -460.88187303  energy(sigma->0) =     -461.01520816
 
 d Force =-0.2636644E-01[-0.439E-01,-0.879E-02]  d Energy =-0.2633337E-01-0.331E-04
 d Force =-0.1893749E+00[-0.225E+00,-0.153E+00]  d Ewald  =-0.1893716E+00-0.330E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.148543  see above
  kinetic energy EKIN   =         9.930089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.52 K)
  nose potential ES     =       -10.141577
  nose kinetic   EPS    =         0.007105
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352926 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6559
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        806.25        790.82

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0443: real time    6.5826


--------------------------------------- Iteration   3082(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1477
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5713: real time    1.5717
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7471: real time    1.8150

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2471291E-01  (-0.8710459E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633754 magnetization 

  free energy =  -0.461123830339E+03  energy without entropy=  -0.460857333479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3082(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1051: real time    0.1240
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0611: real time    1.0614
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2787

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7957313E-05  (-0.7955044E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6872
  0.6872

  free energy =  -0.461123838296E+03  energy without entropy=  -0.460857341472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3082(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1277
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9310: real time    0.9312
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0610: real time    1.0881

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6173013E-07  (-0.1264060E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633891 magnetization 

  free energy =  -0.461123838358E+03  energy without entropy=  -0.460857341215E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0710: real time    0.0710
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.92338  -626.89305  -624.82419    -1.05340     0.74236    -0.68066
  Hartree     3.96646     5.46481     6.07250     0.32840     0.02136    -1.53909
  E(xc)    -439.62002  -439.58662  -439.58864     0.02117    -0.01854     0.00733
  Local      24.26412    20.94379    19.73274    -0.71726    -0.22680     3.90260
  n-local   377.58132   377.58132   377.58132     0.00000     0.00000     0.00000
  augment    17.16705    17.16705    17.16705     0.00000     0.00000     0.00000
  Kinetic   622.78322   621.13096   621.08124    -0.49988     0.39398     0.27176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30729     7.89677     9.31052    -1.92097     0.91234     1.96194
  in kB       3.23648     2.47958     2.92350    -0.60318     0.28648     0.61605
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.95 kB
  Total+kin.     5.435       4.498       4.919      -0.513       0.174       0.729


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12383836 eV

  energy  without entropy=     -460.85734121  energy(sigma->0) =     -460.99058979
 
 d Force =-0.2472584E-01[-0.420E-01,-0.740E-02]  d Energy =-0.2470494E-01-0.209E-04
 d Force =-0.1829323E+00[-0.218E+00,-0.148E+00]  d Ewald  =-0.1829285E+00-0.372E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.123838  see above
  kinetic energy EKIN   =         9.842902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.81 K)
  nose potential ES     =       -10.080017
  nose kinetic   EPS    =         0.008563
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352391 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.6653
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        806.68        791.41

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0664: real time    6.6025


--------------------------------------- Iteration   3083(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1349
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5681: real time    1.5684
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7445: real time    1.7984

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2253411E-01  (-0.9044078E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0635823 magnetization 

  free energy =  -0.461101304188E+03  energy without entropy=  -0.460834997021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3083(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1203
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0704: real time    1.0708
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2869

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9971317E-05  (-0.9942246E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0635954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5715
  0.5715

  free energy =  -0.461101314159E+03  energy without entropy=  -0.460835005625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3083(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1171
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9296: real time    0.9299
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0548: real time    1.0764

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5174525E-07  (-0.1655362E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0635954 magnetization 

  free energy =  -0.461101314211E+03  energy without entropy=  -0.460835006132E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2179: real time    0.2179
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.86862  -626.86763  -624.72973    -1.05445     0.77270    -0.70392
  Hartree     3.99167     5.49447     6.16575     0.29246     0.00871    -1.53940
  E(xc)    -439.63314  -439.59382  -439.60374     0.02096    -0.01981     0.01009
  Local      24.16762    20.87024    19.54307    -0.62561    -0.21479     3.93600
  n-local   377.61990   377.61990   377.61990     0.00000     0.00000     0.00000
  augment    17.16863    17.16863    17.16863     0.00000     0.00000     0.00000
  Kinetic   622.78149   621.17734   621.14968    -0.48249     0.42537     0.20719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31604     7.95763     9.40207    -1.84912     0.97218     1.90997
  in kB       3.23923     2.49869     2.95225    -0.58062     0.30526     0.59973
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.95 kB
  Total+kin.     5.435       4.489       4.922      -0.494       0.205       0.704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10131421 eV

  energy  without entropy=     -460.83500613  energy(sigma->0) =     -460.96816017
 
 d Force =-0.2254255E-01[-0.397E-01,-0.536E-02]  d Energy =-0.2252415E-01-0.184E-04
 d Force =-0.1746392E+00[-0.210E+00,-0.140E+00]  d Ewald  =-0.1746354E+00-0.381E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2299


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.101314  see above
  kinetic energy EKIN   =         9.753779
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.04 K)
  nose potential ES     =       -10.013841
  nose kinetic   EPS    =         0.009531
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351845 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.6372
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        806.37        791.64

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0384: real time    6.5705


--------------------------------------- Iteration   3084(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1353
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5468: real time    1.5473
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7228: real time    1.7780

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1999342E-01  (-0.8215393E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0637876 magnetization 

  free energy =  -0.461081320742E+03  energy without entropy=  -0.460815209640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3084(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1283
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0833: real time    1.0840
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2750: real time    1.3068

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5949445E-05  (-0.5942957E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0638028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  0.7022

  free energy =  -0.461081326691E+03  energy without entropy=  -0.460815212820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3084(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1096: real time    0.1282
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8750: real time    0.8752
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0129: real time    1.0336

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3142122E-07  (-0.1020317E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0638028 magnetization 

  free energy =  -0.461081326723E+03  energy without entropy=  -0.460815213844E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3359: real time    0.3362
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.81007  -626.84403  -624.64729    -1.04896     0.80137    -0.72747
  Hartree     4.01810     5.51904     6.25525     0.25537    -0.00345    -1.53550
  E(xc)    -439.64593  -439.60030  -439.61763     0.02081    -0.02128     0.01264
  Local      24.06921    20.80867    19.36185    -0.53111    -0.21098     3.95649
  n-local   377.65314   377.65314   377.65314     0.00000     0.00000     0.00000
  augment    17.17023    17.17023    17.17023     0.00000     0.00000     0.00000
  Kinetic   622.76886   621.22494   621.22185    -0.46490     0.46019     0.14490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31205     8.02020     9.48591    -1.76879     1.02584     1.85105
  in kB       3.23798     2.51834     2.97857    -0.55540     0.32211     0.58123
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.95 kB
  Total+kin.     5.430       4.482       4.922      -0.473       0.236       0.678


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08132672 eV

  energy  without entropy=     -460.81521384  energy(sigma->0) =     -460.94827028
 
 d Force =-0.1999526E-01[-0.371E-01,-0.291E-02]  d Energy =-0.1998749E-01-0.777E-05
 d Force =-0.1645974E+00[-0.199E+00,-0.130E+00]  d Ewald  =-0.1645934E+00-0.402E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.081327  see above
  kinetic energy EKIN   =         9.665367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.30 K)
  nose potential ES     =        -9.945246
  nose kinetic   EPS    =         0.009909
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351297 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.6636
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        806.95        792.46

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0089: real time    6.5319


--------------------------------------- Iteration   3085(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1397
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5805: real time    1.5810
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7599: real time    1.8173

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1701682E-01  (-0.8622112E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0639916 magnetization 

  free energy =  -0.461064309869E+03  energy without entropy=  -0.460798394933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3085(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1261
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0843: real time    1.0847
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2814: real time    1.3052

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7532704E-05  (-0.7495617E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6102
  0.6102

  free energy =  -0.461064317402E+03  energy without entropy=  -0.460798400000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3085(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9072: real time    0.9077
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0390: real time    1.0590

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2269007E-07  (-0.1355371E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640048 magnetization 

  free energy =  -0.461064317424E+03  energy without entropy=  -0.460798400591E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.74864  -626.82285  -624.57697    -1.03702     0.82935    -0.75159
  Hartree     4.04666     5.53647     6.34255     0.21741    -0.01495    -1.52742
  E(xc)    -439.65780  -439.60706  -439.62995     0.02067    -0.02293     0.01494
  Local      23.96862    20.76228    19.18767    -0.43473    -0.21591     3.96386
  n-local   377.68731   377.68731   377.68731     0.00000     0.00000     0.00000
  augment    17.17183    17.17183    17.17183     0.00000     0.00000     0.00000
  Kinetic   622.74600   621.27204   621.29723    -0.44699     0.49793     0.08521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30249     8.08854     9.56817    -1.68065     1.07349     1.78501
  in kB       3.23498     2.53980     3.00440    -0.52772     0.33707     0.56049
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.94 kB
  Total+kin.     5.423       4.479       4.923      -0.450       0.264       0.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06431742 eV

  energy  without entropy=     -460.79840059  energy(sigma->0) =     -460.93135901
 
 d Force =-0.1704202E-01[-0.339E-01,-0.173E-03]  d Energy =-0.1700930E-01-0.327E-04
 d Force =-0.1529301E+00[-0.187E+00,-0.119E+00]  d Ewald  =-0.1529264E+00-0.370E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2284


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.064317  see above
  kinetic energy EKIN   =         9.580262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.65 K)
  nose potential ES     =        -9.876415
  nose kinetic   EPS    =         0.009675
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350797 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3810: real time    0.6767
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        807.19        791.95

    ORTHCH:  cpu time    0.1026: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0827: real time    6.6401


--------------------------------------- Iteration   3086(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1496
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.4735: real time    1.4738
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6488: real time    1.7184

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1361456E-01  (-0.8150327E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641852 magnetization 

  free energy =  -0.461050702841E+03  energy without entropy=  -0.460784981000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3086(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0836: real time    1.0841
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2775: real time    1.2981

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3942711E-05  (-0.3946164E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7249
  0.7249

  free energy =  -0.461050706784E+03  energy without entropy=  -0.460784984256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3086(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1333: real time    0.1566
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8208: real time    0.8215
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9822: real time    1.0078

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.6777555E-08  (-0.7221316E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641906 magnetization 

  free energy =  -0.461050706791E+03  energy without entropy=  -0.460784984351E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2264: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.68528  -626.80460  -624.51880    -1.01878     0.85762    -0.77647
  Hartree     4.07595     5.54799     6.42515     0.17889    -0.02552    -1.51517
  E(xc)    -439.66802  -439.61501  -439.64025     0.02051    -0.02475     0.01698
  Local      23.86808    20.73035    19.02366    -0.33738    -0.23011     3.95808
  n-local   377.71470   377.71470   377.71470     0.00000     0.00000     0.00000
  augment    17.17331    17.17331    17.17331     0.00000     0.00000     0.00000
  Kinetic   622.71329   621.31863   621.37387    -0.42871     0.53828     0.02818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28054     8.15389     9.64015    -1.58547     1.11551     1.71161
  in kB       3.22808     2.56032     3.02700    -0.49784     0.35027     0.53745
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.94 kB
  Total+kin.     5.412       4.476       4.920      -0.425       0.292       0.621


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05070679 eV

  energy  without entropy=     -460.78498435  energy(sigma->0) =     -460.91784557
 
 d Force =-0.1365223E-01[-0.304E-01, 0.305E-02]  d Energy =-0.1361063E-01-0.416E-04
 d Force =-0.1397751E+00[-0.173E+00,-0.106E+00]  d Ewald  =-0.1397715E+00-0.356E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2250


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.050707  see above
  kinetic energy EKIN   =         9.500931
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.19 K)
  nose potential ES     =        -9.809448
  nose kinetic   EPS    =         0.008881
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350343 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.6121
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6395.82 KBytes
  max/ min on nodes  :        806.21        792.62

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8998: real time    6.4003


--------------------------------------- Iteration   3087(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1386
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.5806: real time    1.5813
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7613: real time    1.8158

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.9992387E-02  (-0.8198993E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0643531 magnetization 

  free energy =  -0.461040714397E+03  energy without entropy=  -0.460775181777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3087(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1159
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0695: real time    1.0697
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4466865E-05  (-0.4446595E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0643582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663

  free energy =  -0.461040718864E+03  energy without entropy=  -0.460775186492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3087(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1243
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8955: real time    0.8957
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0254: real time    1.0489

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.3633431E-09  (-0.9190264E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0643582 magnetization 

  free energy =  -0.461040718864E+03  energy without entropy=  -0.460775185630E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2289: real time    0.2291
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.62096  -626.78974  -624.47268    -0.99448     0.88712    -0.80230
  Hartree     4.10675     5.55187     6.50456     0.14006    -0.03490    -1.49892
  E(xc)    -439.67595  -439.62462  -439.64818     0.02027    -0.02675     0.01882
  Local      23.76742    20.71540    18.86853    -0.23993    -0.25397     3.93936
  n-local   377.73908   377.73908   377.73908     0.00000     0.00000     0.00000
  augment    17.17466    17.17466    17.17466     0.00000     0.00000     0.00000
  Kinetic   622.67146   621.36326   621.45140    -0.41004     0.58069    -0.02614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25097     8.21842     9.70586    -1.48412     1.15220     1.63083
  in kB       3.21880     2.58058     3.04764    -0.46601     0.36179     0.51208
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.93 kB
  Total+kin.     5.399       4.476       4.917      -0.398       0.318       0.591


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04071886 eV

  energy  without entropy=     -460.77518563  energy(sigma->0) =     -460.90795225
 
 d Force =-0.9997448E-02[-0.266E-01, 0.663E-02]  d Energy =-0.9987927E-02-0.952E-05
 d Force =-0.1253053E+00[-0.158E+00,-0.924E-01]  d Ewald  =-0.1253018E+00-0.348E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2393


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.040719  see above
  kinetic energy EKIN   =         9.429469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.97 K)
  nose potential ES     =        -9.746301
  nose kinetic   EPS    =         0.007642
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349909 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.6122
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6394.69 KBytes
  max/ min on nodes  :        805.98        792.93

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0405: real time    6.5347


--------------------------------------- Iteration   3088(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1409
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5742: real time    1.5749
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7561: real time    1.8118

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6145591E-02  (-0.7906124E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0644989 magnetization 

  free energy =  -0.461034573274E+03  energy without entropy=  -0.460769227039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3088(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1189
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0695: real time    1.0698
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5381350E-05  (-0.5379438E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0645048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.461034578655E+03  energy without entropy=  -0.460769230451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3088(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9110: real time    0.9113
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0332: real time    1.0588

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4131334E-07  (-0.1004028E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0645048 magnetization 

  free energy =  -0.461034578696E+03  energy without entropy=  -0.460769231162E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0792: real time    0.0792
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.55661  -626.77866  -624.43842    -0.96442     0.91876    -0.82923
  Hartree     4.13751     5.54948     6.57815     0.10123    -0.04285    -1.47866
  E(xc)    -439.68123  -439.63593  -439.65358     0.01993    -0.02895     0.02049
  Local      23.66900    20.71630    18.72544    -0.14315    -0.28776     3.90785
  n-local   377.75954   377.75954   377.75954     0.00000     0.00000     0.00000
  augment    17.17582    17.17582    17.17582     0.00000     0.00000     0.00000
  Kinetic   622.62085   621.40617   621.52801    -0.39109     0.62480    -0.07774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.21340     8.28123     9.76347    -1.37750     1.18400     1.54272
  in kB       3.20700     2.60030     3.06572    -0.43253     0.37177     0.48441
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.93 kB
  Total+kin.     5.385       4.478       4.914      -0.370       0.344       0.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03457870 eV

  energy  without entropy=     -460.76923116  energy(sigma->0) =     -460.90190493
 
 d Force =-0.6158696E-02[-0.227E-01, 0.104E-01]  d Energy =-0.6140168E-02-0.185E-04
 d Force =-0.1097027E+00[-0.142E+00,-0.772E-01]  d Ewald  =-0.1096996E+00-0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2243


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.034579  see above
  kinetic energy EKIN   =         9.367653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.05 K)
  nose potential ES     =        -9.688739
  nose kinetic   EPS    =         0.006119
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349546 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3804: real time    0.5979
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        806.33        793.95

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0637: real time    6.5124


--------------------------------------- Iteration   3089(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1242
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5525: real time    1.5530
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7280: real time    1.7722

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2211660E-02  (-0.7687376E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646245 magnetization 

  free energy =  -0.461032366995E+03  energy without entropy=  -0.460767205098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3089(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0614: real time    1.0618
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5795996E-05  (-0.5782915E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

  free energy =  -0.461032372791E+03  energy without entropy=  -0.460767209074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3089(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1178
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8568: real time    0.8571
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9846: real time    1.0048

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1125181E-07  (-0.1115914E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646287 magnetization 

  free energy =  -0.461032372802E+03  energy without entropy=  -0.460767209094E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.49312  -626.77166  -624.41575    -0.92894     0.95336    -0.85736
  Hartree     4.16911     5.53945     6.64778     0.06257    -0.04929    -1.45469
  E(xc)    -439.68389  -439.64842  -439.65660     0.01950    -0.03137     0.02203
  Local      23.57262    20.73489    18.59268    -0.04780    -0.33144     3.86415
  n-local   377.78413   377.78413   377.78413     0.00000     0.00000     0.00000
  augment    17.17680    17.17680    17.17680     0.00000     0.00000     0.00000
  Kinetic   622.56228   621.44607   621.60334    -0.37177     0.67008    -0.12670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.17643     8.34977     9.82088    -1.26643     1.21133     1.44743
  in kB       3.19539     2.62182     3.08375    -0.39766     0.38036     0.45449
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.92 kB
  Total+kin.     5.371       4.485       4.912      -0.341       0.368       0.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03237280 eV

  energy  without entropy=     -460.76720909  energy(sigma->0) =     -460.89979095
 
 d Force =-0.2217711E-02[-0.187E-01, 0.143E-01]  d Energy =-0.2205894E-02-0.118E-04
 d Force =-0.9315783E-01[-0.125E+00,-0.610E-01]  d Ewald  =-0.9315487E-01-0.296E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.032373  see above
  kinetic energy EKIN   =         9.316921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.47 K)
  nose potential ES     =        -9.638287
  nose kinetic   EPS    =         0.004491
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349248 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.5966
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        806.37        793.67

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9474: real time    6.3626


--------------------------------------- Iteration   3090(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1250
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5625: real time    1.5628
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7391: real time    1.7845

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1659182E-02  (-0.7116299E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0647324 magnetization 

  free energy =  -0.461034031973E+03  energy without entropy=  -0.460769057360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3090(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0725
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2837

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4710177E-05  (-0.4687319E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0647385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6287
  0.6287

  free energy =  -0.461034036683E+03  energy without entropy=  -0.460769058839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3090(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1112
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8858: real time    0.8861
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0105: real time    1.0259

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5707534E-08  (-0.8120516E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0647385 magnetization 

  free energy =  -0.461034036689E+03  energy without entropy=  -0.460769060213E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.43138  -626.76894  -624.40436    -0.88847     0.99167    -0.88676
  Hartree     4.20002     5.52304     6.71113     0.02448    -0.05411    -1.42721
  E(xc)    -439.68422  -439.66118  -439.65760     0.01901    -0.03398     0.02344
  Local      23.48061    20.76982    18.47304     0.04529    -0.38496     3.80884
  n-local   377.79810   377.79810   377.79810     0.00000     0.00000     0.00000
  augment    17.17765    17.17765    17.17765     0.00000     0.00000     0.00000
  Kinetic   622.49626   621.48334   621.67600    -0.35210     0.71616    -0.17309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12556     8.41034     9.86248    -1.15179     1.23478     1.34522
  in kB       3.17942     2.64084     3.09681    -0.36166     0.38772     0.42240
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.92 kB
  Total+kin.     5.355       4.494       4.908      -0.311       0.391       0.492


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03403669 eV

  energy  without entropy=     -460.76906021  energy(sigma->0) =     -460.90154845
 
 d Force = 0.1659063E-02[-0.148E-01, 0.182E-01]  d Energy = 0.1663887E-02-0.482E-05
 d Force =-0.7587426E-01[-0.108E+00,-0.440E-01]  d Ewald  =-0.7587163E-01-0.263E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2224


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.034037  see above
  kinetic energy EKIN   =         9.278274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.27 K)
  nose potential ES     =        -9.596197
  nose kinetic   EPS    =         0.002939
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349020 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5711
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6395.55 KBytes
  max/ min on nodes  :        806.33        793.79

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0024: real time    6.4065


--------------------------------------- Iteration   3091(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5631: real time    1.5635
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7400: real time    1.7800

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5526731E-02  (-0.6771518E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0648279 magnetization 

  free energy =  -0.461039563414E+03  energy without entropy=  -0.460774780903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3091(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0606: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5464684E-05  (-0.5435311E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0648255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5504
  0.5504

  free energy =  -0.461039568879E+03  energy without entropy=  -0.460774787815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3091(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1304
    SETDIJ:  cpu time    0.0265: real time    0.0275
     EDDAV:  cpu time    0.8349: real time    0.8353
       DOS:  cpu time    0.0023: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.9654: real time    1.0142

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.5494257E-08  (-0.1092841E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0648255 magnetization 

  free energy =  -0.461039568873E+03  energy without entropy=  -0.460774786456E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3359: real time    0.3405
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2965
    FORHAR:  cpu time    0.2265: real time    0.2458
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0039
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.37215  -626.77061  -624.40385    -0.84348     1.03433    -0.91745
  Hartree     4.23096     5.49916     6.76946    -0.01287    -0.05712    -1.39650
  E(xc)    -439.68268  -439.67308  -439.65721     0.01846    -0.03672     0.02472
  Local      23.39285    20.82216    18.36552     0.13541    -0.44808     3.74261
  n-local   377.80701   377.80701   377.80701     0.00000     0.00000     0.00000
  augment    17.17833    17.17833    17.17833     0.00000     0.00000     0.00000
  Kinetic   622.42342   621.51714   621.74539    -0.33197     0.76247    -0.21702
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06624     8.46863     9.89316    -1.03445     1.25487     1.23636
  in kB       3.16080     2.65914     3.10645    -0.32482     0.39403     0.38822
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.92 kB
  Total+kin.     5.337       4.505       4.904      -0.281       0.414       0.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03956887 eV

  energy  without entropy=     -460.77478646  energy(sigma->0) =     -460.90717766
 
 d Force = 0.5495499E-02[-0.109E-01, 0.219E-01]  d Energy = 0.5532185E-02-0.367E-04
 d Force =-0.5806261E-01[-0.898E-01,-0.264E-01]  d Ewald  =-0.5806009E-01-0.252E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.3790


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0702

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.039569  see above
  kinetic energy EKIN   =         9.252464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.47 K)
  nose potential ES     =        -9.563423
  nose kinetic   EPS    =         0.001621
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348907 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.6451
    FEWALD:  cpu time    0.0242: real time    0.0320

 real space projection operators:
  total allocation   :       6395.74 KBytes
  max/ min on nodes  :        805.55        793.28

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9394: real time    6.8264


--------------------------------------- Iteration   3092(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.2782
    SETDIJ:  cpu time    0.0263: real time    0.0344
     EDDAV:  cpu time    1.5983: real time    1.6026
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7743: real time    1.9852

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.9251644E-02  (-0.6945268E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0648883 magnetization 

  free energy =  -0.461048820523E+03  energy without entropy=  -0.460784243394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3092(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1121
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0376: real time    1.0380
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2232: real time    1.2446

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9204225E-05  (-0.9204468E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0648861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  0.7016

  free energy =  -0.461048829727E+03  energy without entropy=  -0.460784252668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3092(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9232: real time    0.9234
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0507: real time    1.0660

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.8820598E-07  (-0.1445767E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0648861 magnetization 

  free energy =  -0.461048829815E+03  energy without entropy=  -0.460784253002E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.31618  -626.77671  -624.41379    -0.79448     1.08184    -0.94941
  Hartree     4.26076     5.46893     6.82075    -0.04918    -0.05829    -1.36260
  E(xc)    -439.67976  -439.68294  -439.65608     0.01786    -0.03953     0.02588
  Local      23.31112    20.89045    18.27257     0.22188    -0.52045     3.66600
  n-local   377.81362   377.81362   377.81362     0.00000     0.00000     0.00000
  augment    17.17879    17.17879    17.17879     0.00000     0.00000     0.00000
  Kinetic   622.34441   621.54789   621.81009    -0.31142     0.80869    -0.25857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00126     8.52854     9.91444    -0.91534     1.27226     1.12130
  in kB       3.14039     2.67796     3.11313    -0.28742     0.39949     0.35209
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.91 kB
  Total+kin.     5.319       4.520       4.900      -0.250       0.436       0.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04882982 eV

  energy  without entropy=     -460.78425300  energy(sigma->0) =     -460.91654141
 
 d Force = 0.9273087E-02[-0.717E-02, 0.257E-01]  d Energy = 0.9260942E-02 0.121E-04
 d Force =-0.3993602E-01[-0.715E-01,-0.835E-02]  d Ewald  =-0.3993377E-01-0.225E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2267


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.048830  see above
  kinetic energy EKIN   =         9.239946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.08 K)
  nose potential ES     =        -9.540601
  nose kinetic   EPS    =         0.000656
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348829 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3791: real time    0.6062
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6394.49 KBytes
  max/ min on nodes  :        805.98        793.05

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0407: real time    6.8387


--------------------------------------- Iteration   3093(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6044: real time    1.6047
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7805: real time    1.8216

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1285954E-01  (-0.6951836E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0649118 magnetization 

  free energy =  -0.461061689272E+03  energy without entropy=  -0.460797332873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3093(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2837

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8751932E-05  (-0.8741558E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0649058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5823
  0.5823

  free energy =  -0.461061698024E+03  energy without entropy=  -0.460797343058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3093(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1092
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9616: real time    0.9618
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0859: real time    1.1004

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4689036E-07  (-0.1382872E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0649058 magnetization 

  free energy =  -0.461061698071E+03  energy without entropy=  -0.460797341715E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.26409  -626.78718  -624.43373    -0.74201     1.13459    -0.98258
  Hartree     4.28998     5.43168     6.86657    -0.08425    -0.05763    -1.32595
  E(xc)    -439.67593  -439.68975  -439.65489     0.01721    -0.04238     0.02693
  Local      23.23529    20.97511    18.19283     0.30408    -0.60145     3.58003
  n-local   377.81262   377.81262   377.81262     0.00000     0.00000     0.00000
  augment    17.17890    17.17890    17.17890     0.00000     0.00000     0.00000
  Kinetic   622.26004   621.57473   621.86957    -0.29036     0.85429    -0.29782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92531     8.58460     9.92038    -0.79532     1.28742     1.00063
  in kB       3.11654     2.69556     3.11499    -0.24973     0.40425     0.31420
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.91 kB
  Total+kin.     5.300       4.538       4.894      -0.219       0.457       0.382


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06169807 eV

  energy  without entropy=     -460.79734172  energy(sigma->0) =     -460.92951989
 
 d Force = 0.1285889E-01[-0.362E-02, 0.293E-01]  d Energy = 0.1286826E-01-0.937E-05
 d Force =-0.2169058E-01[-0.532E-01, 0.984E-02]  d Ewald  =-0.2168830E-01-0.228E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2275


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.061698  see above
  kinetic energy EKIN   =         9.240764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.11 K)
  nose potential ES     =        -9.528041
  nose kinetic   EPS    =         0.000116
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348859 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5899
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.47 KBytes
  max/ min on nodes  :        806.05        793.32

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1287: real time    6.5503


--------------------------------------- Iteration   3094(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1333
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5715: real time    1.5717
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7475: real time    1.8001

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1611192E-01  (-0.6721782E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648910 magnetization 

  free energy =  -0.461077809940E+03  energy without entropy=  -0.460813693189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3094(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0620: real time    1.0622
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2669

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9133466E-05  (-0.9122480E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6273
  0.6273

  free energy =  -0.461077819073E+03  energy without entropy=  -0.460813700995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3094(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1133
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9401: real time    0.9403
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0584: real time    1.0840

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7663857E-07  (-0.1507028E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0648905 magnetization 

  free energy =  -0.461077819150E+03  energy without entropy=  -0.460813701972E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2277: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.21640  -626.80191  -624.46315    -0.68666     1.19280    -1.01684
  Hartree     4.31746     5.38853     6.90489    -0.11793    -0.05515    -1.28665
  E(xc)    -439.67161  -439.69284  -439.65417     0.01654    -0.04528     0.02792
  Local      23.16702    21.07444    18.12864     0.38157    -0.69035     3.48544
  n-local   377.81132   377.81132   377.81132     0.00000     0.00000     0.00000
  augment    17.17873    17.17873    17.17873     0.00000     0.00000     0.00000
  Kinetic   622.17096   621.59800   621.92305    -0.26887     0.89894    -0.33490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84599     8.64478     9.91782    -0.67534     1.30096     0.87498
  in kB       3.09164     2.71446     3.11419    -0.21206     0.40850     0.27474
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.91 kB
  Total+kin.     5.280       4.560       4.888      -0.188       0.478       0.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07781915 eV

  energy  without entropy=     -460.81370197  energy(sigma->0) =     -460.94576056
 
 d Force = 0.1610819E-01[-0.510E-03, 0.327E-01]  d Energy = 0.1612108E-01-0.129E-04
 d Force =-0.3538087E-02[-0.351E-01, 0.280E-01]  d Ewald  =-0.3535960E-02-0.213E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2237


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.077819  see above
  kinetic energy EKIN   =         9.254551
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.53 K)
  nose potential ES     =        -9.525723
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348977 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.6237
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        805.66        794.88

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0582: real time    6.5276


--------------------------------------- Iteration   3095(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5919: real time    1.5923
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7687: real time    1.8073

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1893080E-01  (-0.6645404E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648469 magnetization 

  free energy =  -0.461096749875E+03  energy without entropy=  -0.460832890858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3095(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1157
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2708

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9332921E-05  (-0.9318847E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316

  free energy =  -0.461096759208E+03  energy without entropy=  -0.460832902302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3095(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0410: real time    1.0412
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1656: real time    1.1834

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9135510E-07  (-0.1653532E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648462 magnetization 

  free energy =  -0.461096759299E+03  energy without entropy=  -0.460832901120E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.17355  -626.82070  -624.50152    -0.62904     1.25656    -1.05206
  Hartree     4.34385     5.33900     6.93723    -0.15017    -0.05082    -1.24515
  E(xc)    -439.66729  -439.69193  -439.65425     0.01585    -0.04824     0.02886
  Local      23.10595    21.18859    18.07843     0.45396    -0.78636     3.38339
  n-local   377.80856   377.80856   377.80856     0.00000     0.00000     0.00000
  augment    17.17831    17.17831    17.17831     0.00000     0.00000     0.00000
  Kinetic   622.07828   621.61694   621.97053    -0.24682     0.94200    -0.36982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.76263     8.70729     9.90580    -0.55623     1.31314     0.74522
  in kB       3.06546     2.73408     3.11042    -0.17465     0.41233     0.23400
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.91 kB
  Total+kin.     5.261       4.587       4.883      -0.157       0.498       0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09675930 eV

  energy  without entropy=     -460.83290112  energy(sigma->0) =     -460.96483021
 
 d Force = 0.1894425E-01[ 0.223E-02, 0.357E-01]  d Energy = 0.1894015E-01 0.410E-05
 d Force = 0.1430836E-01[-0.173E-01, 0.460E-01]  d Ewald  = 0.1431092E-01-0.256E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2230


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.096759  see above
  kinetic energy EKIN   =         9.280596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.34 K)
  nose potential ES     =        -9.533305
  nose kinetic   EPS    =         0.000313
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349156 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5769
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        805.66        795.31

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1901: real time    6.6000


--------------------------------------- Iteration   3096(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1211
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.5918: real time    1.5922
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7677: real time    1.8103

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2129892E-01  (-0.6822208E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0647758 magnetization 

  free energy =  -0.461118058128E+03  energy without entropy=  -0.460854478988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3096(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0722
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2556: real time    1.2844

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9942009E-05  (-0.9927923E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0647736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  0.6416

  free energy =  -0.461118068070E+03  energy without entropy=  -0.460854489181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3096(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1075
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    1.0615: real time    1.0619
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1862: real time    1.1995

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8353936E-07  (-0.1733105E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0647736 magnetization 

  free energy =  -0.461118068153E+03  energy without entropy=  -0.460854490091E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.13585  -626.84328  -624.54827    -0.56982     1.32580    -1.08805
  Hartree     4.36788     5.28442     6.96157    -0.18052    -0.04486    -1.20164
  E(xc)    -439.66341  -439.68715  -439.65511     0.01515    -0.05126     0.02971
  Local      23.05367    21.31556    18.04435     0.52059    -0.88833     3.27477
  n-local   377.79583   377.79583   377.79583     0.00000     0.00000     0.00000
  augment    17.17764    17.17764    17.17764     0.00000     0.00000     0.00000
  Kinetic   621.98289   621.63185   622.01125    -0.22439     0.98323    -0.40263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66716     8.76338     9.87577    -0.43899     1.32458     0.61216
  in kB       3.03548     2.75170     3.10099    -0.13784     0.41592     0.19222
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.91 kB
  Total+kin.     5.239       4.615       4.875      -0.127       0.518       0.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11806815 eV

  energy  without entropy=     -460.85449009  energy(sigma->0) =     -460.98627912
 
 d Force = 0.2129075E-01[ 0.438E-02, 0.382E-01]  d Energy = 0.2130885E-01-0.181E-04
 d Force = 0.3163231E-01[-0.173E-03, 0.634E-01]  d Ewald  = 0.3163519E-01-0.288E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2410


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.118068  see above
  kinetic energy EKIN   =         9.317859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.50 K)
  nose potential ES     =        -9.550146
  nose kinetic   EPS    =         0.000926
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349429 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3805: real time    0.6963
    FEWALD:  cpu time    0.0240: real time    0.0247

 real space projection operators:
  total allocation   :       6395.51 KBytes
  max/ min on nodes  :        805.12        794.65

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.2341: real time    6.7806


--------------------------------------- Iteration   3097(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1273
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5613: real time    1.5617
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7371: real time    1.7856

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2307218E-01  (-0.7440421E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0646840 magnetization 

  free energy =  -0.461141140246E+03  energy without entropy=  -0.460877859005E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3097(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0582: real time    1.0585
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1052927E-04  (-0.1050935E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0646788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.461141150776E+03  energy without entropy=  -0.460877873137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3097(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1200
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9443: real time    0.9446
       DOS:  cpu time    0.0024: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.0641: real time    1.1009

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.9601126E-07  (-0.1694694E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0646788 magnetization 

  free energy =  -0.461141150872E+03  energy without entropy=  -0.460877871617E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.10349  -626.86933  -624.60283    -0.50965     1.40027    -1.12461
  Hartree     4.39045     5.22442     6.97946    -0.20887    -0.03740    -1.15663
  E(xc)    -439.66029  -439.67889  -439.65642     0.01441    -0.05429     0.03045
  Local      23.00933    21.45517    18.02466     0.58107    -0.99501     3.16096
  n-local   377.77369   377.77369   377.77369     0.00000     0.00000     0.00000
  augment    17.17679    17.17679    17.17679     0.00000     0.00000     0.00000
  Kinetic   621.88596   621.64201   622.04555    -0.20148     1.02201    -0.43338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56095     8.81237     9.82941    -0.32452     1.33558     0.47680
  in kB       3.00213     2.76708     3.08643    -0.10190     0.41937     0.14971
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.91 kB
  Total+kin.     5.215       4.644       4.864      -0.098       0.537       0.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14115087 eV

  energy  without entropy=     -460.87787162  energy(sigma->0) =     -461.00951124
 
 d Force = 0.2309717E-01[ 0.606E-02, 0.401E-01]  d Energy = 0.2308272E-01 0.144E-04
 d Force = 0.4823901E-01[ 0.162E-01, 0.803E-01]  d Ewald  = 0.4824231E-01-0.331E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2357


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.141151  see above
  kinetic energy EKIN   =         9.365006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.97 K)
  nose potential ES     =        -9.575326
  nose kinetic   EPS    =         0.001736
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349735 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.6332
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6395.08 KBytes
  max/ min on nodes  :        805.31        794.77

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0351: real time    6.6180


--------------------------------------- Iteration   3098(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1269
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5619: real time    1.5623
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7379: real time    1.7848

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2437092E-01  (-0.6762046E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0645617 magnetization 

  free energy =  -0.461165521698E+03  energy without entropy=  -0.460902554963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3098(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.0389: real time    1.0397
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0050: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2256: real time    1.2532

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9391080E-05  (-0.9378775E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0645532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798

  free energy =  -0.461165531089E+03  energy without entropy=  -0.460902565686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3098(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1187: real time    0.1902
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    0.9467: real time    0.9470
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0942: real time    1.1674

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8798634E-07  (-0.1599921E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0645532 magnetization 

  free energy =  -0.461165531177E+03  energy without entropy=  -0.460902566105E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3357: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.07655  -626.89848  -624.66457    -0.44922     1.47959    -1.16150
  Hartree     4.41035     5.16036     6.98904    -0.23498    -0.02872    -1.11031
  E(xc)    -439.65786  -439.66784  -439.65756     0.01364    -0.05727     0.03103
  Local      22.97417    21.60523    18.02115     0.63504    -1.10489     3.04300
  n-local   377.75100   377.75100   377.75100     0.00000     0.00000     0.00000
  augment    17.17570    17.17570    17.17570     0.00000     0.00000     0.00000
  Kinetic   621.78835   621.64733   622.07316    -0.17827     1.05810    -0.46213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45366     8.86181     9.77642    -0.21379     1.34682     0.34008
  in kB       2.96844     2.78260     3.06979    -0.06713     0.42290     0.10679
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.91 kB
  Total+kin.     5.191       4.676       4.854      -0.070       0.556       0.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16553118 eV

  energy  without entropy=     -460.90256610  energy(sigma->0) =     -461.03404864
 
 d Force = 0.2437719E-01[ 0.718E-02, 0.416E-01]  d Energy = 0.2438031E-01-0.311E-05
 d Force = 0.6393678E-01[ 0.316E-01, 0.963E-01]  d Ewald  = 0.6394091E-01-0.413E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.165531  see above
  kinetic energy EKIN   =         9.420494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.69 K)
  nose potential ES     =        -9.607682
  nose kinetic   EPS    =         0.002608
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350111 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5878
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6395.51 KBytes
  max/ min on nodes  :        804.92        794.65

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0452: real time    6.5328


--------------------------------------- Iteration   3099(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1241
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5710: real time    1.5713
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7469: real time    1.7916

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2505330E-01  (-0.6290686E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0644082 magnetization 

  free energy =  -0.461190584390E+03  energy without entropy=  -0.460927939473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3099(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1270
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0602: real time    1.0609
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2821

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7122387E-05  (-0.7101431E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0643960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101

  free energy =  -0.461190591512E+03  energy without entropy=  -0.460927950659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3099(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1212
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    0.9635: real time    0.9640
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.0932: real time    1.1158

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3097421E-07  (-0.1298614E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0643960 magnetization 

  free energy =  -0.461190591543E+03  energy without entropy=  -0.460927949155E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2957
    FORHAR:  cpu time    0.2264: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.05497  -626.93035  -624.73283    -0.38925     1.56324    -1.19845
  Hartree     4.42849     5.09189     6.99229    -0.25886    -0.01888    -1.06320
  E(xc)    -439.65557  -439.65482  -439.65784     0.01280    -0.06011     0.03144
  Local      22.94707    21.76549    18.03140     0.68235    -1.21663     2.92230
  n-local   377.72732   377.72732   377.72732     0.00000     0.00000     0.00000
  augment    17.17437    17.17437    17.17437     0.00000     0.00000     0.00000
  Kinetic   621.69128   621.64726   622.09455    -0.15460     1.09091    -0.48888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34650     8.90967     9.71776    -0.10757     1.35853     0.20320
  in kB       2.93480     2.79763     3.05137    -0.03378     0.42658     0.06381
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.91 kB
  Total+kin.     5.167       4.710       4.844      -0.044       0.575       0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19059154 eV

  energy  without entropy=     -460.92794915  energy(sigma->0) =     -461.05927035
 
 d Force = 0.2502086E-01[ 0.760E-02, 0.424E-01]  d Energy = 0.2506037E-01-0.395E-04
 d Force = 0.7854184E-01[ 0.459E-01, 0.111E+00]  d Ewald  = 0.7854663E-01-0.479E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.2320


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.190592  see above
  kinetic energy EKIN   =         9.482463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.62 K)
  nose potential ES     =        -9.645843
  nose kinetic   EPS    =         0.003408
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350564 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5931
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6397.11 KBytes
  max/ min on nodes  :        804.45        795.27

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0792: real time    6.5564


--------------------------------------- Iteration   3100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4622: real time    1.4624
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6378: real time    1.6814

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.2499456E-01  (-0.5279850E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0642319 magnetization 

  free energy =  -0.461215586076E+03  energy without entropy=  -0.460953268884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0731: real time    1.0735
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2799

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3424818E-05  (-0.3405553E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0642234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7542
  0.7542

  free energy =  -0.461215589501E+03  energy without entropy=  -0.460953274808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8298: real time    0.8385
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9597: real time    0.9798

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.4285994E-08  (-0.7312032E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0642234 magnetization 

  free energy =  -0.461215589497E+03  energy without entropy=  -0.460953275114E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.03857  -626.96452  -624.80697    -0.33044     1.65053    -1.23517
  Hartree     4.44378     5.02055     6.98708    -0.28032    -0.00816    -1.01555
  E(xc)    -439.65238  -439.64073  -439.65659     0.01189    -0.06278     0.03167
  Local      22.92897    21.93348    18.05731     0.72277    -1.32861     2.79997
  n-local   377.70359   377.70359   377.70359     0.00000     0.00000     0.00000
  augment    17.17294    17.17294    17.17294     0.00000     0.00000     0.00000
  Kinetic   621.59592   621.64187   622.11008    -0.13068     1.12025    -0.51366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24277     8.95570     9.65596    -0.00679     1.37123     0.06727
  in kB       2.90222     2.81208     3.03197    -0.00213     0.43057     0.02112
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.91 kB
  Total+kin.     5.144       4.745       4.836      -0.018       0.593       0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21558950 eV

  energy  without entropy=     -460.95327511  energy(sigma->0) =     -461.08443231
 
 d Force = 0.2499735E-01[ 0.738E-02, 0.426E-01]  d Energy = 0.2499795E-01-0.605E-06
 d Force = 0.9189809E-01[ 0.588E-01, 0.125E+00]  d Ewald  = 0.9190339E-01-0.530E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2938


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.215589  see above
  kinetic energy EKIN   =         9.548847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.68 K)
  nose potential ES     =        -9.688280
  nose kinetic   EPS    =         0.004018
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351006 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3813: real time    0.7312
    FEWALD:  cpu time    0.0241: real time    0.0246

 real space projection operators:
  total allocation   :       6396.60 KBytes
  max/ min on nodes  :        803.87        795.16

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.8419: real time    6.4819


--------------------------------------- Iteration   3101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5199: real time    1.5203
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6963: real time    1.7379

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.2433676E-01  (-0.4768487E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0640462 magnetization 

  free energy =  -0.461239926261E+03  energy without entropy=  -0.460977932311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1039: real time    0.1263
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0722: real time    1.0726
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2934

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4353857E-05  (-0.4339129E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0640331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394

  free energy =  -0.461239930614E+03  energy without entropy=  -0.460977940843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8279: real time    0.8282
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9579: real time    0.9765

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.8826646E-08  (-0.8183222E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0640331 magnetization 

  free energy =  -0.461239930623E+03  energy without entropy=  -0.460977939253E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.02705  -627.00059  -624.88628    -0.27352     1.74066    -1.27137
  Hartree     4.45707     4.94637     6.97540    -0.29923     0.00307    -0.96776
  E(xc)    -439.64715  -439.62650  -439.65353     0.01091    -0.06527     0.03175
  Local      22.91857    22.10846    18.09655     0.75602    -1.43891     2.67735
  n-local   377.67216   377.67216   377.67216     0.00000     0.00000     0.00000
  augment    17.17138    17.17138    17.17138     0.00000     0.00000     0.00000
  Kinetic   621.50402   621.63007   622.12019    -0.10633     1.14553    -0.53648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.13750     8.98986     9.58438     0.08786     1.38509    -0.06650
  in kB       2.86917     2.82281     3.00949     0.02759     0.43492    -0.02088
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.91 kB
  Total+kin.     5.120       4.777       4.825       0.005       0.610       0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23993062 eV

  energy  without entropy=     -460.97793925  energy(sigma->0) =     -461.10893494
 
 d Force = 0.2433255E-01[ 0.652E-02, 0.421E-01]  d Energy = 0.2434113E-01-0.858E-05
 d Force = 0.1038672E+00[ 0.704E-01, 0.137E+00]  d Ewald  = 0.1038730E+00-0.574E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.239931  see above
  kinetic energy EKIN   =         9.617466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.81 K)
  nose potential ES     =        -9.733357
  nose kinetic   EPS    =         0.004354
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351468 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5739
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6396.95 KBytes
  max/ min on nodes  :        803.16        795.31

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9110: real time    6.3008


--------------------------------------- Iteration   3102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4920: real time    1.4924
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6679: real time    1.7081

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2303000E-01  (-0.4875921E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638453 magnetization 

  free energy =  -0.461262960616E+03  energy without entropy=  -0.461001277575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0519: real time    1.0528
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2431: real time    1.2666

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3906032E-05  (-0.3909890E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8740
  0.8740

  free energy =  -0.461262964522E+03  energy without entropy=  -0.461001282670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1092
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8851: real time    0.8854
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0085: real time    1.0241

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2113438E-07  (-0.7558729E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0638298 magnetization 

  free energy =  -0.461262964543E+03  energy without entropy=  -0.461001283496E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0696: real time    0.0696
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.02001  -627.03816  -624.97009    -0.21919     1.83271    -1.30672
  Hartree     4.46717     4.87064     6.95546    -0.31551     0.01444    -0.92020
  E(xc)    -439.63892  -439.61290  -439.64856     0.00989    -0.06758     0.03172
  Local      22.91668    22.28804    18.15068     0.78207    -1.54564     2.55563
  n-local   377.64068   377.64068   377.64068     0.00000     0.00000     0.00000
  augment    17.16972    17.16972    17.16972     0.00000     0.00000     0.00000
  Kinetic   621.41660   621.61208   622.12502    -0.08183     1.16658    -0.55740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04043     9.01861     9.51142     0.17542     1.40051    -0.19697
  in kB       2.83869     2.83184     2.98658     0.05508     0.43976    -0.06185
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.91 kB
  Total+kin.     5.097       4.809       4.816       0.026       0.626       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26296454 eV

  energy  without entropy=     -461.00128350  energy(sigma->0) =     -461.13212402
 
 d Force = 0.2302914E-01[ 0.502E-02, 0.410E-01]  d Energy = 0.2303392E-01-0.478E-05
 d Force = 0.1143384E+00[ 0.804E-01, 0.148E+00]  d Ewald  = 0.1143452E+00-0.677E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.262965  see above
  kinetic energy EKIN   =         9.686045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.94 K)
  nose potential ES     =        -9.779379
  nose kinetic   EPS    =         0.004373
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351925 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3741: real time    0.5803
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        803.95        795.55

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9128: real time    6.3314


--------------------------------------- Iteration   3103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1219
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5307: real time    1.5312
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7070: real time    1.7498

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2110909E-01  (-0.5628468E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0636266 magnetization 

  free energy =  -0.461284073616E+03  energy without entropy=  -0.461022677307E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0710: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2878

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4687991E-05  (-0.4659953E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0636111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.461284078304E+03  energy without entropy=  -0.461022687166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8345: real time    0.8347
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9507: real time    0.9756

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1979743E-07  (-0.8774029E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0636111 magnetization 

  free energy =  -0.461284078324E+03  energy without entropy=  -0.461022685658E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.01694  -627.07688  -625.05767    -0.16812     1.92563    -1.34092
  Hartree     4.47545     4.79366     6.92928    -0.32918     0.02567    -0.87329
  E(xc)    -439.62732  -439.60043  -439.64186     0.00882    -0.06972     0.03163
  Local      22.92136    22.47088    18.21734     0.80083    -1.64691     2.43605
  n-local   377.60979   377.60979   377.60979     0.00000     0.00000     0.00000
  augment    17.16796    17.16796    17.16796     0.00000     0.00000     0.00000
  Kinetic   621.33515   621.58778   622.12498    -0.05697     1.18285    -0.57633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95396     9.04126     9.43833     0.25538     1.41753    -0.32287
  in kB       2.81154     2.83895     2.96363     0.08019     0.44510    -0.10138
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.91 kB
  Total+kin.     5.076       4.839       4.806       0.046       0.642      -0.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28407832 eV

  energy  without entropy=     -461.02268566  energy(sigma->0) =     -461.15338199
 
 d Force = 0.2113439E-01[ 0.297E-02, 0.393E-01]  d Energy = 0.2111378E-01 0.206E-04
 d Force = 0.1232196E+00[ 0.887E-01, 0.158E+00]  d Ewald  = 0.1232273E+00-0.775E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.284078  see above
  kinetic energy EKIN   =         9.752312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.00 K)
  nose potential ES     =        -9.824654
  nose kinetic   EPS    =         0.004079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352341 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5929
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        803.91        795.70

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9106: real time    6.3269


--------------------------------------- Iteration   3104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1260
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    1.4273: real time    1.4278
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6047: real time    1.6497

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1859343E-01  (-0.5059543E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0633925 magnetization 

  free energy =  -0.461302671730E+03  energy without entropy=  -0.461041535075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0724: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3672043E-05  (-0.3656097E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0633778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  0.7841

  free energy =  -0.461302675402E+03  energy without entropy=  -0.461041541007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1143
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8284: real time    0.8288
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9552: real time    0.9723

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2162233E-07  (-0.6616335E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0633778 magnetization 

  free energy =  -0.461302675424E+03  energy without entropy=  -0.461041541356E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.01722  -627.11641  -625.14831    -0.12095     2.01834    -1.37367
  Hartree     4.48061     4.71644     6.89502    -0.34019     0.03635    -0.82720
  E(xc)    -439.61277  -439.58931  -439.63373     0.00771    -0.07166     0.03156
  Local      22.93358    22.65470    18.29809     0.81241    -1.74078     2.31952
  n-local   377.57570   377.57570   377.57570     0.00000     0.00000     0.00000
  augment    17.16608    17.16608    17.16608     0.00000     0.00000     0.00000
  Kinetic   621.26059   621.55719   622.12023    -0.03205     1.19424    -0.59328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87509     9.05290     9.36158     0.32692     1.43650    -0.44309
  in kB       2.78677     2.84261     2.93953     0.10265     0.45106    -0.13913
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.91 kB
  Total+kin.     5.055       4.865       4.796       0.063       0.657      -0.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30267542 eV

  energy  without entropy=     -461.04154136  energy(sigma->0) =     -461.17210839
 
 d Force = 0.1857914E-01[ 0.145E-03, 0.370E-01]  d Energy = 0.1859710E-01-0.180E-04
 d Force = 0.1304419E+00[ 0.955E-01, 0.165E+00]  d Ewald  = 0.1304506E+00-0.876E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.302675  see above
  kinetic energy EKIN   =         9.813941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.91 K)
  nose potential ES     =        -9.867547
  nose kinetic   EPS    =         0.003519
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352763 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5865
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        803.91        794.65

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8047: real time    6.2078


--------------------------------------- Iteration   3105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4144: real time    1.4145
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5902: real time    1.6290

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.1536444E-01  (-0.5324189E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0631540 magnetization 

  free energy =  -0.461318039843E+03  energy without entropy=  -0.461057124550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0612: real time    1.0615
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2775

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3904606E-05  (-0.3854423E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0631444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6011
  0.6011

  free energy =  -0.461318043748E+03  energy without entropy=  -0.461057134632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8543: real time    0.8545
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9843: real time    0.9998

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.9947598E-08  (-0.8882329E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0631444 magnetization 

  free energy =  -0.461318043738E+03  energy without entropy=  -0.461057132707E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.02019  -627.15646  -625.24129    -0.07829     2.10965    -1.40469
  Hartree     4.48398     4.63949     6.85488    -0.34832     0.04610    -0.78238
  E(xc)    -439.59641  -439.57944  -439.62449     0.00654    -0.07334     0.03153
  Local      22.95156    22.83771    18.39032     0.81657    -1.82527     2.20718
  n-local   377.54367   377.54367   377.54367     0.00000     0.00000     0.00000
  augment    17.16424    17.16424    17.16424     0.00000     0.00000     0.00000
  Kinetic   621.19435   621.52091   622.11121    -0.00695     1.20030    -0.60814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80972     9.05864     9.28706     0.38954     1.45744    -0.55650
  in kB       2.76625     2.84441     2.91613     0.12232     0.45764    -0.17474
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.90 kB
  Total+kin.     5.036       4.888       4.786       0.077       0.670      -0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31804374 eV

  energy  without entropy=     -461.05713271  energy(sigma->0) =     -461.18758822
 
 d Force = 0.1538944E-01[-0.320E-02, 0.340E-01]  d Energy = 0.1536831E-01 0.211E-04
 d Force = 0.1359828E+00[ 0.101E+00, 0.171E+00]  d Ewald  = 0.1359922E+00-0.945E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2234


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.318044  see above
  kinetic energy EKIN   =         9.868705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.62 K)
  nose potential ES     =        -9.906538
  nose kinetic   EPS    =         0.002776
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353101 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5854
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        802.77        794.26

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8044: real time    6.2201


--------------------------------------- Iteration   3106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1268
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5527: real time    1.5531
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7306: real time    1.7752

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1172688E-01  (-0.6162203E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0629232 magnetization 

  free energy =  -0.461329770629E+03  energy without entropy=  -0.461069038343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0728: real time    1.0730
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2671: real time    1.2841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5639664E-05  (-0.5628067E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0629060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.6694

  free energy =  -0.461329776269E+03  energy without entropy=  -0.461069047861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1194
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8795: real time    0.8797
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0094: real time    1.0292

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3964306E-07  (-0.1017372E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0629060 magnetization 

  free energy =  -0.461329776309E+03  energy without entropy=  -0.461069047490E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0613
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2278: real time    0.2281
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.02512  -627.19678  -625.33589    -0.04067     2.19836    -1.43370
  Hartree     4.48451     4.56367     6.80733    -0.35362     0.05449    -0.73903
  E(xc)    -439.57979  -439.57051  -439.61428     0.00535    -0.07470     0.03157
  Local      22.97603    23.01778    18.49519     0.81355    -1.89847     2.09990
  n-local   377.50251   377.50251   377.50251     0.00000     0.00000     0.00000
  augment    17.16236    17.16236    17.16236     0.00000     0.00000     0.00000
  Kinetic   621.13717   621.47881   622.09824     0.01794     1.20085    -0.62093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74618     9.04634     9.20397     0.44254     1.48054    -0.66219
  in kB       2.74630     2.84055     2.89004     0.13896     0.46489    -0.20793
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.90 kB
  Total+kin.     5.015       4.905       4.773       0.090       0.682      -0.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32977631 eV

  energy  without entropy=     -461.06904749  energy(sigma->0) =     -461.19941190
 
 d Force = 0.1172390E-01[-0.700E-02, 0.304E-01]  d Energy = 0.1173257E-01-0.867E-05
 d Force = 0.1398415E+00[ 0.104E+00, 0.176E+00]  d Ewald  = 0.1398516E+00-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.329776  see above
  kinetic energy EKIN   =         9.914682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.04 K)
  nose potential ES     =        -9.940276
  nose kinetic   EPS    =         0.001959
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353411 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6395
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.28        794.45

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0008: real time    6.4514


--------------------------------------- Iteration   3107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1275
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5713: real time    1.5717
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7470: real time    1.7942

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7563347E-02  (-0.6503854E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626810 magnetization 

  free energy =  -0.461337339616E+03  energy without entropy=  -0.461076744597E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0617: real time    1.0622
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2544: real time    1.2747

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5062214E-05  (-0.5029484E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895

  free energy =  -0.461337344679E+03  energy without entropy=  -0.461076756470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1072: real time    0.1364
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9082: real time    0.9086
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0435: real time    1.0740

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1733588E-07  (-0.9687204E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0626707 magnetization 

  free energy =  -0.461337344696E+03  energy without entropy=  -0.461076754444E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.03124  -627.23720  -625.43141    -0.00855     2.28323    -1.46047
  Hartree     4.48337     4.48962     6.75432    -0.35620     0.06109    -0.69748
  E(xc)    -439.56428  -439.56208  -439.60302     0.00413    -0.07566     0.03162
  Local      23.00534    23.19295    18.61026     0.80357    -1.95842     1.99858
  n-local   377.47179   377.47179   377.47179     0.00000     0.00000     0.00000
  augment    17.16053    17.16053    17.16053     0.00000     0.00000     0.00000
  Kinetic   621.09007   621.43135   622.08201     0.04268     1.19549    -0.63150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70409     9.03547     9.13299     0.48563     1.50573    -0.75925
  in kB       2.73308     2.83713     2.86775     0.15249     0.47280    -0.23840
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.89 kB
  Total+kin.     4.998       4.920       4.763       0.099       0.692      -0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33734470 eV

  energy  without entropy=     -461.07675444  energy(sigma->0) =     -461.20704957
 
 d Force = 0.7574327E-02[-0.113E-01, 0.265E-01]  d Energy = 0.7568387E-02 0.594E-05
 d Force = 0.1420562E+00[ 0.106E+00, 0.178E+00]  d Ewald  = 0.1420669E+00-0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2290


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.337345  see above
  kinetic energy EKIN   =         9.950153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.15 K)
  nose potential ES     =        -9.967626
  nose kinetic   EPS    =         0.001181
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353637 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5674
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        804.10        794.88

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0364: real time    6.4713


--------------------------------------- Iteration   3108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1262
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5546: real time    1.5548
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7300: real time    1.7754

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3093565E-02  (-0.6482650E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0624559 magnetization 

  free energy =  -0.461340438244E+03  energy without entropy=  -0.461079939901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0486: real time    1.0488
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2594

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5470184E-05  (-0.5447320E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0624464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6267
  0.6267

  free energy =  -0.461340443714E+03  energy without entropy=  -0.461079950024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1344
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8575: real time    0.8576
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9897: real time    1.0211

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3978812E-07  (-0.9143605E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0624464 magnetization 

  free energy =  -0.461340443754E+03  energy without entropy=  -0.461079949571E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.03777  -627.27760  -625.52719     0.01766     2.36303    -1.48480
  Hartree     4.47975     4.41810     6.69458    -0.35596     0.06550    -0.65785
  E(xc)    -439.55073  -439.55369  -439.59054     0.00295    -0.07618     0.03164
  Local      23.03980    23.36148    18.73633     0.78682    -2.00339     1.90382
  n-local   377.44086   377.44086   377.44086     0.00000     0.00000     0.00000
  augment    17.15878    17.15878    17.15878     0.00000     0.00000     0.00000
  Kinetic   621.05371   621.37851   622.06319     0.06675     1.18407    -0.63982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67291     9.01495     9.06453     0.51822     1.53304    -0.84702
  in kB       2.72329     2.83069     2.84626     0.16272     0.48137    -0.26596
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.89 kB
  Total+kin.     4.981       4.929       4.751       0.106       0.701      -0.168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34044375 eV

  energy  without entropy=     -461.07994957  energy(sigma->0) =     -461.21019666
 
 d Force = 0.3113365E-02[-0.158E-01, 0.220E-01]  d Energy = 0.3099058E-02 0.143E-04
 d Force = 0.1427048E+00[ 0.106E+00, 0.180E+00]  d Ewald  = 0.1427157E+00-0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.340444  see above
  kinetic energy EKIN   =         9.973833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.88 K)
  nose potential ES     =        -9.987713
  nose kinetic   EPS    =         0.000549
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353775 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6091
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        804.49        794.53

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.9496: real time    6.4040


--------------------------------------- Iteration   3109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5754: real time    1.5758
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7519: real time    1.7944

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1485879E-02  (-0.7110840E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622386 magnetization 

  free energy =  -0.461338957835E+03  energy without entropy=  -0.461078513786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0726: real time    1.0729
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2822

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7313233E-05  (-0.7289725E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752

  free energy =  -0.461338965148E+03  energy without entropy=  -0.461078526652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1285
    SETDIJ:  cpu time    0.0264: real time    0.0273
     EDDAV:  cpu time    0.9188: real time    0.9190
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0395: real time    1.0775

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4295498E-07  (-0.1240869E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0622266 magnetization 

  free energy =  -0.461338965191E+03  energy without entropy=  -0.461078524996E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.04391  -627.31796  -625.62261     0.03766     2.43658    -1.50650
  Hartree     4.47488     4.34971     6.62978    -0.35288     0.06725    -0.62041
  E(xc)    -439.53937  -439.54504  -439.57685     0.00180    -0.07623     0.03162
  Local      23.07747    23.52184    18.87130     0.76345    -2.03157     1.81623
  n-local   377.41003   377.41003   377.41003     0.00000     0.00000     0.00000
  augment    17.15706    17.15706    17.15706     0.00000     0.00000     0.00000
  Kinetic   621.02896   621.32018   622.04235     0.09015     1.16626    -0.64577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65362     8.98433     8.99957     0.54017     1.56229    -0.92484
  in kB       2.71723     2.82108     2.82586     0.16961     0.49056    -0.29040
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.88 kB
  Total+kin.     4.964       4.933       4.739       0.110       0.708      -0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33896519 eV

  energy  without entropy=     -461.07852500  energy(sigma->0) =     -461.20874509
 
 d Force =-0.1461846E-02[-0.204E-01, 0.175E-01]  d Energy =-0.1478563E-02 0.167E-04
 d Force = 0.1419061E+00[ 0.105E+00, 0.179E+00]  d Ewald  = 0.1419177E+00-0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2235


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.338965  see above
  kinetic energy EKIN   =         9.984951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.23 K)
  nose potential ES     =        -9.999954
  nose kinetic   EPS    =         0.000140
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353828 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5973
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        804.41        794.73

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0399: real time    6.5087


--------------------------------------- Iteration   3110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5701: real time    1.5704
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7462: real time    1.7900

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6125043E-02  (-0.7359071E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620183 magnetization 

  free energy =  -0.461332840105E+03  energy without entropy=  -0.461072415563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1070: real time    0.1335
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0616: real time    1.0621
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2903

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6753852E-05  (-0.6740248E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886

  free energy =  -0.461332846859E+03  energy without entropy=  -0.461072425034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1204: real time    0.1430
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9437: real time    0.9442
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0925: real time    1.1167

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5074571E-07  (-0.1067461E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620135 magnetization 

  free energy =  -0.461332846909E+03  energy without entropy=  -0.461072425333E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.04889  -627.35831  -625.71708     0.05122     2.50273    -1.52547
  Hartree     4.46801     4.28512     6.55927    -0.34732     0.06613    -0.58542
  E(xc)    -439.52989  -439.53599  -439.56236     0.00071    -0.07582     0.03156
  Local      23.11837    23.67264    19.01540     0.73426    -2.04167     1.73638
  n-local   377.38252   377.38252   377.38252     0.00000     0.00000     0.00000
  augment    17.15538    17.15538    17.15538     0.00000     0.00000     0.00000
  Kinetic   621.01623   621.25622   622.02045     0.11233     1.14197    -0.64920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65025     8.94609     8.94209     0.55119     1.59334    -0.99215
  in kB       2.71617     2.80907     2.80781     0.17307     0.50031    -0.31154
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.87 kB
  Total+kin.     4.949       4.932       4.727       0.111       0.714      -0.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33284691 eV

  energy  without entropy=     -461.07242533  energy(sigma->0) =     -461.20263612
 
 d Force =-0.6133113E-02[-0.251E-01, 0.129E-01]  d Energy =-0.6118282E-02-0.148E-04
 d Force = 0.1397949E+00[ 0.102E+00, 0.177E+00]  d Ewald  = 0.1398065E+00-0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.332847  see above
  kinetic energy EKIN   =         9.983093
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.17 K)
  nose potential ES     =       -10.004073
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353827 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5765
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        804.14        794.10

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.4601: real time    6.8998


--------------------------------------- Iteration   3111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1247
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5192: real time    1.5194
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6950: real time    1.7398

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1072549E-01  (-0.7455797E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618145 magnetization 

  free energy =  -0.461322121365E+03  energy without entropy=  -0.461061683646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0735: real time    1.0740
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6410280E-05  (-0.6376068E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  0.6012

  free energy =  -0.461322127775E+03  energy without entropy=  -0.461061696053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1195
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.9092: real time    0.9102
       DOS:  cpu time    0.0023: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.0379: real time    1.0654

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4133426E-07  (-0.1299933E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0618125 magnetization 

  free energy =  -0.461322127816E+03  energy without entropy=  -0.461061693937E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.05196  -627.39878  -625.81009     0.05820     2.56038    -1.54161
  Hartree     4.46022     4.22477     6.48465    -0.33925     0.06172    -0.55287
  E(xc)    -439.52188  -439.52666  -439.54785    -0.00032    -0.07499     0.03147
  Local      23.16063    23.81288    19.16668     0.69949    -2.03231     1.66439
  n-local   377.35292   377.35292   377.35292     0.00000     0.00000     0.00000
  augment    17.15377    17.15377    17.15377     0.00000     0.00000     0.00000
  Kinetic   621.01601   621.18670   621.99810     0.13329     1.11103    -0.65010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65822     8.89411     8.88667     0.55141     1.62583    -1.04872
  in kB       2.71868     2.79275     2.79041     0.17314     0.51051    -0.32930
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.86 kB
  Total+kin.     4.934       4.923       4.714       0.109       0.717      -0.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32212782 eV

  energy  without entropy=     -461.06169394  energy(sigma->0) =     -461.19191088
 
 d Force =-0.1071038E-01[-0.296E-01, 0.818E-02]  d Energy =-0.1071909E-01 0.872E-05
 d Force = 0.1365315E+00[ 0.987E-01, 0.174E+00]  d Ewald  = 0.1365436E+00-0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2258


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.322128  see above
  kinetic energy EKIN   =         9.968400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.71 K)
  nose potential ES     =       -10.000117
  nose kinetic   EPS    =         0.000128
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353717 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5868
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        804.41        794.45

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.9728: real time    6.4369


--------------------------------------- Iteration   3112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5872: real time    1.5877
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7631: real time    1.8045

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1510278E-01  (-0.8802944E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616189 magnetization 

  free energy =  -0.461307024990E+03  energy without entropy=  -0.461046553822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0612: real time    1.0618
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2764

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1046999E-04  (-0.1047402E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  0.7585

  free energy =  -0.461307035460E+03  energy without entropy=  -0.461046566771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1162
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.9644: real time    0.9647
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0934: real time    1.1107

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1025483E-06  (-0.1587816E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616199 magnetization 

  free energy =  -0.461307035563E+03  energy without entropy=  -0.461046567299E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.05242  -627.43950  -625.90121     0.05856     2.60854    -1.55489
  Hartree     4.45092     4.16890     6.40494    -0.32873     0.05377    -0.52280
  E(xc)    -439.51507  -439.51735  -439.53431    -0.00125    -0.07373     0.03136
  Local      23.20411    23.94186    19.32582     0.65971    -2.00260     1.60035
  n-local   377.32737   377.32737   377.32737     0.00000     0.00000     0.00000
  augment    17.15223    17.15223    17.15223     0.00000     0.00000     0.00000
  Kinetic   621.02815   621.11159   621.97588     0.15246     1.07355    -0.64846
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.68380     8.83361     8.83924     0.54074     1.65953    -1.09445
  in kB       2.72671     2.77375     2.77552     0.16979     0.52109    -0.34366
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.84 kB
  Total+kin.     4.922       4.909       4.702       0.105       0.718      -0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30703556 eV

  energy  without entropy=     -461.04656730  energy(sigma->0) =     -461.17680143
 
 d Force =-0.1510108E-01[-0.340E-01, 0.378E-02]  d Energy =-0.1509225E-01-0.883E-05
 d Force = 0.1322962E+00[ 0.942E-01, 0.170E+00]  d Ewald  = 0.1323079E+00-0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.307036  see above
  kinetic energy EKIN   =         9.941455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.88 K)
  nose potential ES     =        -9.988449
  nose kinetic   EPS    =         0.000485
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353545 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5968
    FEWALD:  cpu time    0.0236: real time    0.0241

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        803.52        793.75

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1068: real time    6.5178


--------------------------------------- Iteration   3113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1324
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5840: real time    1.5844
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7609: real time    1.8132

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1927102E-01  (-0.9010452E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614366 magnetization 

  free energy =  -0.461287764442E+03  energy without entropy=  -0.461027245775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1101: real time    0.1313
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0611: real time    1.0616
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2867

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9923086E-05  (-0.9873621E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6052
  0.6052

  free energy =  -0.461287774365E+03  energy without entropy=  -0.461027259313E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9404: real time    0.9407
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0677: real time    1.0825

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5721859E-07  (-0.1688924E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0614446 magnetization 

  free energy =  -0.461287774423E+03  energy without entropy=  -0.461027257563E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1248
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.04963  -627.48071  -625.99008     0.05235     2.64631    -1.56533
  Hartree     4.44147     4.11804     6.32208    -0.31601     0.04203    -0.49552
  E(xc)    -439.50944  -439.50831  -439.52261    -0.00210    -0.07202     0.03122
  Local      23.24675    24.05870    19.49055     0.61545    -1.95178     1.54445
  n-local   377.29681   377.29681   377.29681     0.00000     0.00000     0.00000
  augment    17.15086    17.15086    17.15086     0.00000     0.00000     0.00000
  Kinetic   621.05256   621.03134   621.95479     0.16990     1.02945    -0.64409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71790     8.75524     8.79092     0.51960     1.69399    -1.12925
  in kB       2.73742     2.74914     2.76035     0.16315     0.53191    -0.35458
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.83 kB
  Total+kin.     4.910       4.886       4.687       0.098       0.717      -0.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28777442 eV

  energy  without entropy=     -461.02725756  energy(sigma->0) =     -461.15751599
 
 d Force =-0.1926968E-01[-0.381E-01,-0.484E-03]  d Energy =-0.1926114E-01-0.854E-05
 d Force = 0.1272667E+00[ 0.890E-01, 0.165E+00]  d Ewald  = 0.1272786E+00-0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2206


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.287774  see above
  kinetic energy EKIN   =         9.903215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.69 K)
  nose potential ES     =        -9.969732
  nose kinetic   EPS    =         0.000995
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353297 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.6173
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6393.59 KBytes
  max/ min on nodes  :        803.24        793.79

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0756: real time    6.5489


--------------------------------------- Iteration   3114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1223
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5753: real time    1.5757
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7513: real time    1.7933

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2302603E-01  (-0.9112005E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0612864 magnetization 

  free energy =  -0.461264748331E+03  energy without entropy=  -0.461004181407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0504: real time    1.0508
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2407: real time    1.2672

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9667057E-05  (-0.9667363E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0612914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  0.7161

  free energy =  -0.461264757998E+03  energy without entropy=  -0.461004192124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1127: real time    0.1271
    SETDIJ:  cpu time    0.0262: real time    0.0277
     EDDAV:  cpu time    0.9609: real time    0.9613
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1020: real time    1.1186

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1053245E-06  (-0.1519371E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0612914 magnetization 

  free energy =  -0.461264758103E+03  energy without entropy=  -0.461004192661E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.04301  -627.52265  -626.07641     0.03968     2.67290    -1.57297
  Hartree     4.43102     4.07261     6.23512    -0.30120     0.02646    -0.47083
  E(xc)    -439.50515  -439.49968  -439.51325    -0.00284    -0.06983     0.03103
  Local      23.28896    24.16270    19.66152     0.56743    -1.87962     1.49628
  n-local   377.26919   377.26919   377.26919     0.00000     0.00000     0.00000
  augment    17.14968    17.14968    17.14968     0.00000     0.00000     0.00000
  Kinetic   621.08818   620.94639   621.93572     0.18506     0.97894    -0.63691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76737     8.66674     8.75007     0.48814     1.72886    -1.15341
  in kB       2.75295     2.72135     2.74752     0.15328     0.54286    -0.36217
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.81 kB
  Total+kin.     4.901       4.857       4.672       0.089       0.713      -0.283


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26475810 eV

  energy  without entropy=     -461.00419266  energy(sigma->0) =     -461.13447538
 
 d Force =-0.2302710E-01[-0.417E-01,-0.440E-02]  d Energy =-0.2301632E-01-0.108E-04
 d Force = 0.1216440E+00[ 0.833E-01, 0.160E+00]  d Ewald  = 0.1216558E+00-0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2128


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.264758  see above
  kinetic energy EKIN   =         9.855120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.19 K)
  nose potential ES     =        -9.944911
  nose kinetic   EPS    =         0.001562
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352987 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3813: real time    0.5878
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        803.83        794.22

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0887: real time    6.5009


--------------------------------------- Iteration   3115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6058: real time    1.6062
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7815: real time    1.8262

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2627260E-01  (-0.1010835E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0611558 magnetization 

  free energy =  -0.461238485395E+03  energy without entropy=  -0.460977878262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0494: real time    1.0498
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2599

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1288990E-04  (-0.1285329E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0611590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.461238498285E+03  energy without entropy=  -0.460977895123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0193: real time    1.0197
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1474: real time    1.1639

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9063888E-07  (-0.2078491E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0611590 magnetization 

  free energy =  -0.461238498375E+03  energy without entropy=  -0.460977893203E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.03209  -627.56558  -626.16003     0.02079     2.68763    -1.57793
  Hartree     4.42083     4.03262     6.14572    -0.28448     0.00674    -0.44861
  E(xc)    -439.50236  -439.49142  -439.50623    -0.00350    -0.06713     0.03076
  Local      23.32904    24.25377    19.83662     0.51620    -1.78582     1.45540
  n-local   377.25877   377.25877   377.25877     0.00000     0.00000     0.00000
  augment    17.14865    17.14865    17.14865     0.00000     0.00000     0.00000
  Kinetic   621.13405   620.85741   621.91938     0.19798     0.92219    -0.62689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84540     8.58273     8.73139     0.44698     1.76361    -1.16727
  in kB       2.77745     2.69497     2.74165     0.14035     0.55377    -0.36652
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.80 kB
  Total+kin.     4.899       4.827       4.663       0.077       0.708      -0.293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23849838 eV

  energy  without entropy=     -460.97789320  energy(sigma->0) =     -461.10819579
 
 d Force =-0.2626719E-01[-0.447E-01,-0.780E-02]  d Energy =-0.2625973E-01-0.746E-05
 d Force = 0.1156087E+00[ 0.772E-01, 0.154E+00]  d Ewald  = 0.1156201E+00-0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2186


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.238498  see above
  kinetic energy EKIN   =         9.798966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.45 K)
  nose potential ES     =        -9.915171
  nose kinetic   EPS    =         0.002084
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352620 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5879
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        803.75        793.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1708: real time    6.5878


--------------------------------------- Iteration   3116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1242
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5292: real time    1.5297
       DOS:  cpu time    0.0026: real time    0.0043
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7051: real time    1.7502

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2888854E-01  (-0.8729999E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0610413 magnetization 

  free energy =  -0.461209609747E+03  energy without entropy=  -0.460948988442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1174
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0625: real time    1.0627
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2523: real time    1.2748

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6145778E-05  (-0.6142007E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0610470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  0.7545

  free energy =  -0.461209615893E+03  energy without entropy=  -0.460948994013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1131
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8788: real time    0.8790
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0033: real time    1.0215

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4179810E-07  (-0.1126852E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0610470 magnetization 

  free energy =  -0.461209615935E+03  energy without entropy=  -0.460948995602E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.01643  -627.60979  -626.24082    -0.00407     2.68997    -1.58034
  Hartree     4.41041     3.99821     6.05320    -0.26613    -0.01720    -0.42897
  E(xc)    -439.50085  -439.48342  -439.50111    -0.00412    -0.06398     0.03042
  Local      23.36724    24.33178    20.01611     0.46272    -1.67059     1.42156
  n-local   377.24566   377.24566   377.24566     0.00000     0.00000     0.00000
  augment    17.14777    17.14777    17.14777     0.00000     0.00000     0.00000
  Kinetic   621.18834   620.76503   621.90675     0.20816     0.85940    -0.61388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.93064     8.48374     8.71606     0.39655     1.79762    -1.17122
  in kB       2.80422     2.66389     2.73684     0.12452     0.56445    -0.36776
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.78 kB
  Total+kin.     4.899       4.791       4.653       0.063       0.700      -0.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20961593 eV

  energy  without entropy=     -460.94899560  energy(sigma->0) =     -461.07930577
 
 d Force =-0.2887966E-01[-0.471E-01,-0.107E-01]  d Energy =-0.2888244E-01 0.278E-05
 d Force = 0.1093385E+00[ 0.710E-01, 0.148E+00]  d Ewald  = 0.1093494E+00-0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2254


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.209616  see above
  kinetic energy EKIN   =         9.736847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.52 K)
  nose potential ES     =        -9.881899
  nose kinetic   EPS    =         0.002465
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352203 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.6458
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        803.24        793.87

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9436: real time    6.4400


--------------------------------------- Iteration   3117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1245
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5802: real time    1.5804
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.8015

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3076458E-01  (-0.9533042E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0609461 magnetization 

  free energy =  -0.461178851310E+03  energy without entropy=  -0.460918246673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1109
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0735: real time    1.0737
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7642771E-05  (-0.7602171E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0609476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6209
  0.6209

  free energy =  -0.461178858953E+03  energy without entropy=  -0.460918260207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0531: real time    1.0536
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1759: real time    1.1999

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2913112E-07  (-0.1529194E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0609476 magnetization 

  free energy =  -0.461178858982E+03  energy without entropy=  -0.460918256012E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.99569  -627.65555  -626.31879    -0.03453     2.67950    -1.58040
  Hartree     4.40033     3.96993     5.95892    -0.24634    -0.04520    -0.41189
  E(xc)    -439.50001  -439.47564  -439.49725    -0.00472    -0.06042     0.03006
  Local      23.40256    24.39627    20.19830     0.40763    -1.53462     1.39426
  n-local   377.23438   377.23438   377.23438     0.00000     0.00000     0.00000
  augment    17.14697    17.14697    17.14697     0.00000     0.00000     0.00000
  Kinetic   621.24978   620.67010   621.89813     0.21560     0.79082    -0.59775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02683     8.37497     8.70917     0.33763     1.83008    -1.16572
  in kB       2.83442     2.62974     2.73467     0.10602     0.57464    -0.36604
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.77 kB
  Total+kin.     4.901       4.750       4.645       0.046       0.690      -0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17885898 eV

  energy  without entropy=     -460.91825601  energy(sigma->0) =     -461.04855750
 
 d Force =-0.3073187E-01[-0.487E-01,-0.128E-01]  d Energy =-0.3075695E-01 0.251E-04
 d Force = 0.1029967E+00[ 0.646E-01, 0.141E+00]  d Ewald  = 0.1030075E+00-0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.178859  see above
  kinetic energy EKIN   =         9.671107
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.48 K)
  nose potential ES     =        -9.846626
  nose kinetic   EPS    =         0.002639
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351740 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.6376
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6394.77 KBytes
  max/ min on nodes  :        802.46        793.83

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1866: real time    6.6479


--------------------------------------- Iteration   3118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1299
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.4638: real time    1.4642
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6400: real time    1.6908

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.3190465E-01  (-0.8979596E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608504 magnetization 

  free energy =  -0.461146954301E+03  energy without entropy=  -0.460886413278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0383: real time    1.0385
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2271: real time    1.2451

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4518037E-05  (-0.4533845E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8543
  0.8543

  free energy =  -0.461146958819E+03  energy without entropy=  -0.460886417206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1027: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8695: real time    0.8699
       DOS:  cpu time    0.0023: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.0008: real time    1.0244

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.3110927E-07  (-0.7701727E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608555 magnetization 

  free energy =  -0.461146958850E+03  energy without entropy=  -0.460886418858E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.96960  -627.70314  -626.39402    -0.07022     2.65591    -1.57831
  Hartree     4.39086     3.94709     5.86224    -0.22524    -0.07726    -0.39702
  E(xc)    -439.49892  -439.46816  -439.49404    -0.00528    -0.05652     0.02966
  Local      23.43444    24.44821    20.38355     0.35164    -1.37868     1.37257
  n-local   377.21859   377.21859   377.21859     0.00000     0.00000     0.00000
  augment    17.14623    17.14623    17.14623     0.00000     0.00000     0.00000
  Kinetic   621.31641   620.57338   621.89412     0.21998     0.71674    -0.57839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12651     8.25071     8.70518     0.27088     1.86019    -1.15149
  in kB       2.86572     2.59072     2.73342     0.08506     0.58410    -0.36157
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.75 kB
  Total+kin.     4.905       4.702       4.638       0.028       0.677      -0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14695885 eV

  energy  without entropy=     -460.88641886  energy(sigma->0) =     -461.01668885
 
 d Force =-0.3189652E-01[-0.497E-01,-0.141E-01]  d Energy =-0.3190013E-01 0.361E-05
 d Force = 0.9671030E-01[ 0.584E-01, 0.135E+00]  d Ewald  = 0.9672089E-01-0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.146959  see above
  kinetic energy EKIN   =         9.604074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.39 K)
  nose potential ES     =        -9.810976
  nose kinetic   EPS    =         0.002573
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351288 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5859
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6394.61 KBytes
  max/ min on nodes  :        802.11        793.52

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8482: real time    6.2927


--------------------------------------- Iteration   3119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1228
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5769: real time    1.5773
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7537: real time    1.7950

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3250591E-01  (-0.9183864E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0607742 magnetization 

  free energy =  -0.461114452906E+03  energy without entropy=  -0.460854024663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0387: real time    1.0391
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2306: real time    1.2497

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7237761E-05  (-0.7185272E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0607879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424

  free energy =  -0.461114460144E+03  energy without entropy=  -0.460854036103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9124: real time    0.9127
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0421: real time    1.0587

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.8401912E-08  (-0.1358531E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0607879 magnetization 

  free energy =  -0.461114460152E+03  energy without entropy=  -0.460854032312E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.93796  -627.75277  -626.46663    -0.11075     2.61904    -1.57432
  Hartree     4.38193     3.93044     5.76467    -0.20320    -0.11327    -0.38439
  E(xc)    -439.49691  -439.46118  -439.49121    -0.00579    -0.05233     0.02924
  Local      23.46263    24.48718    20.56999     0.29560    -1.20382     1.35600
  n-local   377.21092   377.21092   377.21092     0.00000     0.00000     0.00000
  augment    17.14572    17.14572    17.14572     0.00000     0.00000     0.00000
  Kinetic   621.38670   620.47621   621.89529     0.22138     0.63766    -0.55577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.24154     8.12502     8.71726     0.19725     1.88729    -1.12924
  in kB       2.90184     2.55125     2.73721     0.06194     0.59261    -0.35458
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.73 kB
  Total+kin.     4.915       4.654       4.635       0.008       0.663      -0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11446015 eV

  energy  without entropy=     -460.85403231  energy(sigma->0) =     -460.98424623
 
 d Force =-0.3248752E-01[-0.501E-01,-0.148E-01]  d Energy =-0.3249870E-01 0.112E-04
 d Force = 0.9059390E-01[ 0.524E-01, 0.129E+00]  d Ewald  = 0.9060424E-01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.114460  see above
  kinetic energy EKIN   =         9.537952
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.34 K)
  nose potential ES     =        -9.776601
  nose kinetic   EPS    =         0.002274
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350834 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.5973
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6394.02 KBytes
  max/ min on nodes  :        801.76        793.48

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0120: real time    6.4392


--------------------------------------- Iteration   3120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4220: real time    1.4222
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5975: real time    1.6401

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.3238939E-01  (-0.9261886E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0607394 magnetization 

  free energy =  -0.461082070753E+03  energy without entropy=  -0.460821818342E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0300
     EDDAV:  cpu time    1.0487: real time    1.0508
       DOS:  cpu time    0.0025: real time    0.0048
    CHARGE:  cpu time    0.0590: real time    0.0676
    MIXING:  cpu time    0.0046: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2848

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3458959E-05  (-0.3452448E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0607470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7122
  0.7122

  free energy =  -0.461082074212E+03  energy without entropy=  -0.460821817712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1985
    SETDIJ:  cpu time    0.0261: real time    0.0300
     EDDAV:  cpu time    0.8404: real time    0.8556
       DOS:  cpu time    0.0023: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time    0.9494: real time    1.1123

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2703473E-08  (-0.6191022E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0607470 magnetization 

  free energy =  -0.461082074209E+03  energy without entropy=  -0.460821821244E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3335: real time    0.3349
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2979
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.90064  -627.80462  -626.53685    -0.15566     2.56883    -1.56869
  Hartree     4.37449     3.91888     5.66588    -0.18046    -0.15303    -0.37375
  E(xc)    -439.49375  -439.45498  -439.48890    -0.00619    -0.04785     0.02874
  Local      23.48607    24.51459    20.75775     0.24035    -1.01142     1.34368
  n-local   377.20395   377.20395   377.20395     0.00000     0.00000     0.00000
  augment    17.14543    17.14543    17.14543     0.00000     0.00000     0.00000
  Kinetic   621.45838   620.37973   621.90222     0.21960     0.55394    -0.52969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36245     7.99150     8.73800     0.11764     1.91048    -1.09972
  in kB       2.93980     2.50933     2.74373     0.03694     0.59989    -0.34531
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.72 kB
  Total+kin.     4.927       4.602       4.635      -0.013       0.646      -0.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08207421 eV

  energy  without entropy=     -460.82182124  energy(sigma->0) =     -460.95194773
 
 d Force =-0.3241286E-01[-0.498E-01,-0.150E-01]  d Energy =-0.3238594E-01-0.269E-04
 d Force = 0.8473311E-01[ 0.466E-01, 0.123E+00]  d Ewald  = 0.8474327E-01-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2205


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.082074  see above
  kinetic energy EKIN   =         9.474975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.38 K)
  nose potential ES     =        -9.745133
  nose kinetic   EPS    =         0.001793
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350439 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5922
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6394.84 KBytes
  max/ min on nodes  :        801.91        794.41

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7681: real time    6.4521


--------------------------------------- Iteration   3121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1213
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5576: real time    1.5582
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7336: real time    1.7750

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3163358E-01  (-0.9667048E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607195 magnetization 

  free energy =  -0.461050440634E+03  energy without entropy=  -0.460790419283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0618: real time    1.0621
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2539: real time    1.2729

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7115258E-05  (-0.7094904E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101

  free energy =  -0.461050447750E+03  energy without entropy=  -0.460790432865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1339
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.9094: real time    0.9098
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0222: real time    1.0732

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1620811E-07  (-0.1156182E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0607276 magnetization 

  free energy =  -0.461050447766E+03  energy without entropy=  -0.460790427646E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.85757  -627.85880  -626.60493    -0.20455     2.50535    -1.56168
  Hartree     4.36742     3.91354     5.56636    -0.15713    -0.19623    -0.36511
  E(xc)    -439.48967  -439.44975  -439.48752    -0.00644    -0.04307     0.02814
  Local      23.50581    24.52945    20.94625     0.18645    -0.80314     1.33508
  n-local   377.20244   377.20244   377.20244     0.00000     0.00000     0.00000
  augment    17.14535    17.14535    17.14535     0.00000     0.00000     0.00000
  Kinetic   621.52970   620.28548   621.91460     0.21470     0.46623    -0.50028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.49197     7.85620     8.77105     0.03303     1.92914    -1.06385
  in kB       2.98047     2.46684     2.75411     0.01037     0.60575    -0.33405
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.71 kB
  Total+kin.     4.945       4.551       4.640      -0.035       0.626      -0.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05044777 eV

  energy  without entropy=     -460.79042765  energy(sigma->0) =     -460.92043771
 
 d Force =-0.3160347E-01[-0.488E-01,-0.144E-01]  d Energy =-0.3162644E-01 0.230E-04
 d Force = 0.7917866E-01[ 0.412E-01, 0.117E+00]  d Ewald  = 0.7918865E-01-0.100E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.050448  see above
  kinetic energy EKIN   =         9.417332
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.59 K)
  nose potential ES     =        -9.718127
  nose kinetic   EPS    =         0.001215
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350029 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.6077
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        802.93        794.61

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0054: real time    6.4693


--------------------------------------- Iteration   3122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1204
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9342: real time    0.9346
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.1109: real time    1.1506

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.3013750E-01  (-0.8262358E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0607153 magnetization 

  free energy =  -0.461020310251E+03  energy without entropy=  -0.460760589033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1050: real time    1.1052
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2907: real time    1.3199

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1687773E-05  (-0.1673001E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0607163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222

  free energy =  -0.461020311939E+03  energy without entropy=  -0.460760586207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8295: real time    0.8296
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9554: real time    0.9734

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.3285459E-07  (-0.3908481E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0607163 magnetization 

  free energy =  -0.461020311906E+03  energy without entropy=  -0.460760590007E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3362: real time    0.3364
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.80875  -627.91533  -626.67120    -0.25698     2.42877    -1.55357
  Hartree     4.36255     3.91276     5.46656    -0.13346    -0.24267    -0.35813
  E(xc)    -439.48516  -439.44555  -439.48765    -0.00649    -0.03800     0.02740
  Local      23.52000    24.53372    21.13488     0.13456    -0.58064     1.32920
  n-local   377.20780   377.20780   377.20780     0.00000     0.00000     0.00000
  augment    17.14532    17.14532    17.14532     0.00000     0.00000     0.00000
  Kinetic   621.59848   620.19468   621.93231     0.20671     0.37506    -0.46730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62874     7.72191     8.81652    -0.05565     1.94252    -1.02240
  in kB       3.02342     2.42468     2.76838    -0.01748     0.60995    -0.32103
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.71 kB
  Total+kin.     4.967       4.500       4.649      -0.059       0.604      -0.291


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02031191 eV

  energy  without entropy=     -460.76059001  energy(sigma->0) =     -460.89045096
 
 d Force =-0.3014468E-01[-0.472E-01,-0.131E-01]  d Energy =-0.3013586E-01-0.882E-05
 d Force = 0.7395891E-01[ 0.361E-01, 0.112E+00]  d Ewald  = 0.7396871E-01-0.980E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.020312  see above
  kinetic energy EKIN   =         9.366975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.03 K)
  nose potential ES     =        -9.697005
  nose kinetic   EPS    =         0.000647
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349696 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5972
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        802.42        794.30

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.3493: real time    5.7669


--------------------------------------- Iteration   3123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1227
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0500: real time    1.0505
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2261: real time    1.2680

 eigenvalue-minimisations  :   532
 total energy-change (2. order) : 0.2814953E-01  (-0.7867119E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607100 magnetization 

  free energy =  -0.460992162405E+03  energy without entropy=  -0.460732795036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.1528: real time    1.1530
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.3387: real time    1.3608

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.2186324E-05  (-0.2148762E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.460992164592E+03  energy without entropy=  -0.460732802309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1163: real time    0.1323
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8078: real time    0.8080
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9522: real time    0.9693

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3085324E-07  (-0.5380832E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607176 magnetization 

  free energy =  -0.460992164561E+03  energy without entropy=  -0.460732797242E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -626.75421  -627.97418  -626.73599    -0.31255     2.33936    -1.54463
  Hartree     4.35823     3.91784     5.36657    -0.10978    -0.29189    -0.35275
  E(xc)    -439.48075  -439.44228  -439.48974    -0.00629    -0.03267     0.02650
  Local      23.53040    24.52626    21.32347     0.08549    -0.34602     1.32534
  n-local   377.20644   377.20644   377.20644     0.00000     0.00000     0.00000
  augment    17.14539    17.14539    17.14539     0.00000     0.00000     0.00000
  Kinetic   621.66286   620.10925   621.95503     0.19573     0.28130    -0.43085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75688     7.57722     8.85969    -0.14739     1.95007    -0.97639
  in kB       3.06366     2.37924     2.78194    -0.04628     0.61232    -0.30659
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.70 kB
  Total+kin.     4.990       4.447       4.659      -0.083       0.580      -0.282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99216456 eV

  energy  without entropy=     -460.73279724  energy(sigma->0) =     -460.86248090
 
 d Force =-0.2813186E-01[-0.450E-01,-0.112E-01]  d Energy =-0.2814735E-01 0.155E-04
 d Force = 0.6908264E-01[ 0.313E-01, 0.107E+00]  d Ewald  = 0.6909208E-01-0.945E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.992165  see above
  kinetic energy EKIN   =         9.325571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.74 K)
  nose potential ES     =        -9.683010
  nose kinetic   EPS    =         0.000206
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349397 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.6222
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.70        794.06

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.5066: real time    5.9476


--------------------------------------- Iteration   3124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4465: real time    1.4467
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6223: real time    1.6624

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.2567103E-01  (-0.7720360E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0607269 magnetization 

  free energy =  -0.460966493557E+03  energy without entropy=  -0.460707535863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0750: real time    1.0754
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2672: real time    1.2877

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3350150E-05  (-0.3339618E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0607343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725

  free energy =  -0.460966496907E+03  energy without entropy=  -0.460707535386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1098: real time    0.1324
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8530: real time    0.8533
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9911: real time    1.0138

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.8536063E-08  (-0.6179844E-07)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0607343 magnetization 

  free energy =  -0.460966496916E+03  energy without entropy=  -0.460707538846E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3362: real time    0.3364
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2291: real time    0.2294
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.69403  -628.03521  -626.79967    -0.37088     2.23749    -1.53512
  Hartree     4.35638     3.92718     5.26712    -0.08628    -0.34370    -0.34872
  E(xc)    -439.47687  -439.43984  -439.49403    -0.00585    -0.02711     0.02545
  Local      23.53512    24.50889    21.51122     0.03985    -0.10114     1.32261
  n-local   377.20983   377.20983   377.20983     0.00000     0.00000     0.00000
  augment    17.14556    17.14556    17.14556     0.00000     0.00000     0.00000
  Kinetic   621.72116   620.03040   621.98274     0.18192     0.18554    -0.39080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88566     7.43531     8.91127    -0.24124     1.95110    -0.92658
  in kB       3.10409     2.33468     2.79813    -0.07575     0.61264    -0.29095
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.69 kB
  Total+kin.     5.016       4.396       4.673      -0.107       0.553      -0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96649692 eV

  energy  without entropy=     -460.70753885  energy(sigma->0) =     -460.83701788
 
 d Force =-0.2566666E-01[-0.425E-01,-0.884E-02]  d Energy =-0.2566765E-01 0.984E-06
 d Force = 0.6453281E-01[ 0.268E-01, 0.102E+00]  d Ewald  = 0.6454197E-01-0.915E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.966497  see above
  kinetic energy EKIN   =         9.294476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.77 K)
  nose potential ES     =        -9.677163
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349180 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3807: real time    0.6471
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        803.44        794.49

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8841: real time    6.3469


--------------------------------------- Iteration   3125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4229: real time    1.4233
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5998: real time    1.6425

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.2273070E-01  (-0.7587872E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0607603 magnetization 

  free energy =  -0.460943766204E+03  energy without entropy=  -0.460685256281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1150
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0728: real time    1.0731
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3154194E-05  (-0.3140345E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0607645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353

  free energy =  -0.460943769358E+03  energy without entropy=  -0.460685265178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8060: real time    0.8065
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9329: real time    0.9503

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.7453764E-08  (-0.6049804E-07)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0607645 magnetization 

  free energy =  -0.460943769350E+03  energy without entropy=  -0.460685261029E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.62834  -628.09822  -626.86263    -0.43162     2.12364    -1.52526
  Hartree     4.35544     3.94185     5.16802    -0.06324    -0.39757    -0.34595
  E(xc)    -439.47383  -439.43815  -439.50040    -0.00518    -0.02138     0.02427
  Local      23.53586    24.48067    21.69822    -0.00172     0.15169     1.32036
  n-local   377.21819   377.21819   377.21819     0.00000     0.00000     0.00000
  augment    17.14581    17.14581    17.14581     0.00000     0.00000     0.00000
  Kinetic   621.77195   619.95976   622.01474     0.16539     0.08870    -0.34728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01358     7.29842     8.97046    -0.33637     1.94507    -0.87386
  in kB       3.14426     2.29170     2.81672    -0.10562     0.61075    -0.27439
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.69 kB
  Total+kin.     5.045       4.348       4.691      -0.132       0.524      -0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94376935 eV

  energy  without entropy=     -460.68526103  energy(sigma->0) =     -460.81451519
 
 d Force =-0.2270795E-01[-0.393E-01,-0.607E-02]  d Energy =-0.2272757E-01 0.196E-04
 d Force = 0.6026422E-01[ 0.225E-01, 0.980E-01]  d Ewald  = 0.6027311E-01-0.889E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.943769  see above
  kinetic energy EKIN   =         9.274856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.16 K)
  nose potential ES     =        -9.680232
  nose kinetic   EPS    =         0.000127
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349019 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3807: real time    0.6259
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        803.20        794.14

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.7815: real time    6.2132


--------------------------------------- Iteration   3126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1267
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.2873: real time    1.2876
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4633: real time    1.5100

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.1932033E-01  (-0.7411620E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607971 magnetization 

  free energy =  -0.460924449031E+03  energy without entropy=  -0.460666423214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0617: real time    1.0620
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2314545E-05  (-0.2307573E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661

  free energy =  -0.460924451346E+03  energy without entropy=  -0.460666422233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8632: real time    0.8634
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9909: real time    1.0068

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1134958E-07  (-0.5052197E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0607914 magnetization 

  free energy =  -0.460924451334E+03  energy without entropy=  -0.460666425407E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.55730  -628.16287  -626.92523    -0.49445     1.99835    -1.51528
  Hartree     4.35706     3.96037     5.07003    -0.04086    -0.45313    -0.34418
  E(xc)    -439.47183  -439.43717  -439.50834    -0.00436    -0.01557     0.02300
  Local      23.53093    24.44338    21.88354    -0.03870     0.41022     1.31774
  n-local   377.21855   377.21855   377.21855     0.00000     0.00000     0.00000
  augment    17.14603    17.14603    17.14603     0.00000     0.00000     0.00000
  Kinetic   621.81382   619.89816   622.05070     0.14635    -0.00856    -0.30019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12577     7.15497     9.02378    -0.43203     1.93131    -0.81891
  in kB       3.17949     2.24666     2.83346    -0.13566     0.60643    -0.25714
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.69 kB
  Total+kin.     5.073       4.300       4.709      -0.157       0.492      -0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92445133 eV

  energy  without entropy=     -460.66642541  energy(sigma->0) =     -460.79543837
 
 d Force =-0.1931527E-01[-0.359E-01,-0.273E-02]  d Energy =-0.1931802E-01 0.274E-05
 d Force = 0.5620785E-01[ 0.185E-01, 0.939E-01]  d Ewald  = 0.5621636E-01-0.851E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.924451  see above
  kinetic energy EKIN   =         9.267572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.94 K)
  nose potential ES     =        -9.692701
  nose kinetic   EPS    =         0.000625
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348956 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6378
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        803.20        794.65

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.7056: real time    6.1664


--------------------------------------- Iteration   3127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1267
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.2812: real time    1.2823
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4571: real time    1.5035

 eigenvalue-minimisations  :   692
 total energy-change (2. order) : 0.1572304E-01  (-0.7244675E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608186 magnetization 

  free energy =  -0.460908728311E+03  energy without entropy=  -0.460651196854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0737: real time    1.0740
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2660: real time    1.2862

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2582094E-05  (-0.2554576E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6029
  0.6029

  free energy =  -0.460908730893E+03  energy without entropy=  -0.460651205080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8197: real time    0.8201
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9452: real time    0.9604

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.4894900E-08  (-0.5328537E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608183 magnetization 

  free energy =  -0.460908730888E+03  energy without entropy=  -0.460651200980E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.48110  -628.22877  -626.98784    -0.55909     1.86226    -1.50535
  Hartree     4.35984     3.98366     4.97299    -0.01928    -0.50983    -0.34331
  E(xc)    -439.47106  -439.43682  -439.51698    -0.00344    -0.00977     0.02167
  Local      23.52187    24.39625    22.06715    -0.07069     0.67199     1.31415
  n-local   377.22260   377.22260   377.22260     0.00000     0.00000     0.00000
  augment    17.14624    17.14624    17.14624     0.00000     0.00000     0.00000
  Kinetic   621.84591   619.84671   622.09013     0.12496    -0.10526    -0.24976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23280     7.01838     9.08281    -0.52755     1.90939    -0.76260
  in kB       3.21310     2.20377     2.85200    -0.16565     0.59955    -0.23946
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.70 kB
  Total+kin.     5.104       4.256       4.731      -0.181       0.458      -0.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90873089 eV

  energy  without entropy=     -460.65120098  energy(sigma->0) =     -460.77996593
 
 d Force =-0.1571739E-01[-0.323E-01, 0.884E-03]  d Energy =-0.1572045E-01 0.305E-05
 d Force = 0.5229891E-01[ 0.145E-01, 0.901E-01]  d Ewald  = 0.5230709E-01-0.818E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.908731  see above
  kinetic energy EKIN   =         9.273003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.11 K)
  nose potential ES     =        -9.714750
  nose kinetic   EPS    =         0.001503
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348975 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.6028
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        803.67        794.34

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.6599: real time    6.0939


--------------------------------------- Iteration   3128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1240
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    1.5346: real time    1.5352
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0604
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7109: real time    1.7566

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1198070E-01  (-0.7202780E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0608474 magnetization 

  free energy =  -0.460896750197E+03  energy without entropy=  -0.460639718370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1234
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0741: real time    1.0745
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2658: real time    1.2932

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4826428E-05  (-0.4817324E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0608471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746

  free energy =  -0.460896755024E+03  energy without entropy=  -0.460639718107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1246
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8527: real time    0.8541
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9781: real time    1.0082

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2834304E-07  (-0.8486838E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0608471 magnetization 

  free energy =  -0.460896755052E+03  energy without entropy=  -0.460639722188E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3354: real time    0.3358
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.39997  -628.29544  -627.05075    -0.62530     1.71608    -1.49563
  Hartree     4.36544     4.01021     4.87765     0.00125    -0.56723    -0.34315
  E(xc)    -439.47190  -439.43712  -439.52541    -0.00244    -0.00402     0.02025
  Local      23.50706    24.34107    22.24801    -0.09722     0.93466     1.30891
  n-local   377.23096   377.23096   377.23096     0.00000     0.00000     0.00000
  augment    17.14645    17.14645    17.14645     0.00000     0.00000     0.00000
  Kinetic   621.86749   619.80593   622.13304     0.10150    -0.20075    -0.19592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33405     6.89057     9.14847    -0.62221     1.87874    -0.70554
  in kB       3.24489     2.16363     2.87261    -0.19537     0.58992    -0.22154
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.70 kB
  Total+kin.     5.137       4.217       4.757      -0.206       0.422      -0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89675505 eV

  energy  without entropy=     -460.63972219  energy(sigma->0) =     -460.76823862
 
 d Force =-0.1199982E-01[-0.286E-01, 0.461E-02]  d Energy =-0.1197584E-01-0.240E-04
 d Force = 0.4844755E-01[ 0.106E-01, 0.863E-01]  d Ewald  = 0.4845549E-01-0.794E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2135


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.896755  see above
  kinetic energy EKIN   =         9.291179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.67 K)
  nose potential ES     =        -9.746245
  nose kinetic   EPS    =         0.002718
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349103 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.6047
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        803.87        794.61

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9440: real time    6.3915


--------------------------------------- Iteration   3129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1225
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5503: real time    1.5505
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7265: real time    1.7687

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.8223862E-02  (-0.6802423E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0608867 magnetization 

  free energy =  -0.460888531162E+03  energy without entropy=  -0.460631976483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2773

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4622708E-05  (-0.4600280E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0608842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222

  free energy =  -0.460888535784E+03  energy without entropy=  -0.460631984575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1049: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8873: real time    0.8875
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0206: real time    1.0386

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2074421E-07  (-0.8064974E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0608842 magnetization 

  free energy =  -0.460888535805E+03  energy without entropy=  -0.460631981553E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.31414  -628.36232  -627.11429    -0.69285     1.56060    -1.48623
  Hartree     4.37217     4.04127     4.78377     0.02048    -0.62477    -0.34354
  E(xc)    -439.47475  -439.43816  -439.53280    -0.00135     0.00163     0.01875
  Local      23.48835    24.27667    22.42618    -0.11791     1.19570     1.30146
  n-local   377.23788   377.23788   377.23788     0.00000     0.00000     0.00000
  augment    17.14670    17.14670    17.14670     0.00000     0.00000     0.00000
  Kinetic   621.87820   619.77643   622.17905     0.07627    -0.29408    -0.13899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42293     6.76699     9.21501    -0.71535     1.83907    -0.64855
  in kB       3.27279     2.12483     2.89351    -0.22462     0.57747    -0.20364
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.71 kB
  Total+kin.     5.169       4.181       4.786      -0.230       0.383      -0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88853580 eV

  energy  without entropy=     -460.63198155  energy(sigma->0) =     -460.76025868
 
 d Force =-0.8220424E-02[-0.249E-01, 0.844E-02]  d Energy =-0.8219247E-02-0.118E-05
 d Force = 0.4457820E-01[ 0.662E-02, 0.825E-01]  d Ewald  = 0.4458547E-01-0.728E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.888536  see above
  kinetic energy EKIN   =         9.321808
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.62 K)
  nose potential ES     =        -9.786737
  nose kinetic   EPS    =         0.004175
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349289 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6074
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.84 KBytes
  max/ min on nodes  :        803.67        795.55

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9956: real time    6.4269


--------------------------------------- Iteration   3130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1238
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.4480: real time    1.4482
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6240: real time    1.6671

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.4434015E-02  (-0.6289183E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0609300 magnetization 

  free energy =  -0.460884101769E+03  energy without entropy=  -0.460627994108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0736: real time    1.0741
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2706: real time    1.2887

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3025782E-05  (-0.3017926E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0609193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.460884104795E+03  energy without entropy=  -0.460627993359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8533: real time    0.8537
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9823: real time    1.0028

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.7739800E-09  (-0.6014925E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0609193 magnetization 

  free energy =  -0.460884104794E+03  energy without entropy=  -0.460627996748E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.22391  -628.42877  -627.17868    -0.76157     1.39669    -1.47721
  Hartree     4.38184     4.07502     4.69211     0.03821    -0.68199    -0.34436
  E(xc)    -439.47982  -439.44007  -439.53856    -0.00014     0.00711     0.01710
  Local      23.46392    24.20515    22.60059    -0.13249     1.45270     1.29135
  n-local   377.24591   377.24591   377.24591     0.00000     0.00000     0.00000
  augment    17.14693    17.14693    17.14693     0.00000     0.00000     0.00000
  Kinetic   621.87790   619.75804   622.22801     0.04964    -0.38451    -0.07896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.50127     6.65073     9.28482    -0.80635     1.79001    -0.59208
  in kB       3.29739     2.08833     2.91543    -0.25319     0.56206    -0.18591
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.72 kB
  Total+kin.     5.203       4.150       4.817      -0.254       0.342      -0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88410479 eV

  energy  without entropy=     -460.62799675  energy(sigma->0) =     -460.75605077
 
 d Force =-0.4434546E-02[-0.211E-01, 0.123E-01]  d Energy =-0.4431011E-02-0.354E-05
 d Force = 0.4060710E-01[ 0.251E-02, 0.787E-01]  d Ewald  = 0.4061432E-01-0.723E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.884105  see above
  kinetic energy EKIN   =         9.364276
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.94 K)
  nose potential ES     =        -9.835470
  nose kinetic   EPS    =         0.005745
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349554 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5907
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6406.33 KBytes
  max/ min on nodes  :        803.67        796.41

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.8624: real time    6.2700


--------------------------------------- Iteration   3131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1250
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.3950: real time    1.3954
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.5710: real time    1.6167

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.8157370E-03  (-0.6097650E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0609640 magnetization 

  free energy =  -0.460883289058E+03  energy without entropy=  -0.460627572499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1169
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2825

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3620044E-05  (-0.3615868E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0609544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  0.6497

  free energy =  -0.460883292678E+03  energy without entropy=  -0.460627580976E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8133: real time    0.8134
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9408: real time    0.9546

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.2504930E-07  (-0.6309703E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0609544 magnetization 

  free energy =  -0.460883292703E+03  energy without entropy=  -0.460627577599E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0634
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -626.12958  -628.49410  -627.24414    -0.83130     1.22527    -1.46860
  Hartree     4.39277     4.11279     4.60242     0.05433    -0.73834    -0.34554
  E(xc)    -439.48691  -439.44298  -439.54241     0.00120     0.01236     0.01531
  Local      23.43547    24.12521    22.77136    -0.14082     1.70325     1.27829
  n-local   377.25634   377.25634   377.25634     0.00000     0.00000     0.00000
  augment    17.14717    17.14717    17.14717     0.00000     0.00000     0.00000
  Kinetic   621.86699   619.75098   622.27921     0.02193    -0.47121    -0.01623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.57075     6.54391     9.35846    -0.89466     1.73134    -0.53678
  in kB       3.31921     2.05478     2.93855    -0.28092     0.54364    -0.16855
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.74 kB
  Total+kin.     5.237       4.123       4.851      -0.276       0.299      -0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88329270 eV

  energy  without entropy=     -460.62757760  energy(sigma->0) =     -460.75543515
 
 d Force =-0.8375131E-03[-0.177E-01, 0.161E-01]  d Energy =-0.8120912E-03-0.254E-04
 d Force = 0.3645417E-01[-0.182E-02, 0.747E-01]  d Ewald  = 0.3646073E-01-0.656E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2171


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.883293  see above
  kinetic energy EKIN   =         9.417510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.60 K)
  nose potential ES     =        -9.891397
  nose kinetic   EPS    =         0.007270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349909 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3807: real time    0.5888
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6406.33 KBytes
  max/ min on nodes  :        803.67        797.23

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.7604: real time    6.1712


--------------------------------------- Iteration   3132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1254
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5943: real time    1.5945
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7701: real time    1.8161

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2437913E-02  (-0.6228727E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0610084 magnetization 

  free energy =  -0.460885730591E+03  energy without entropy=  -0.460630341432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1303
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0748: real time    1.0751
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2685: real time    1.2999

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6255249E-05  (-0.6213477E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0610053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440

  free energy =  -0.460885736846E+03  energy without entropy=  -0.460630344992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1014: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9097: real time    0.9099
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0398: real time    1.0540

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4144613E-07  (-0.1181441E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0610053 magnetization 

  free energy =  -0.460885736888E+03  energy without entropy=  -0.460630347832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.03150  -628.55758  -627.31080    -0.90191     1.04733    -1.46039
  Hartree     4.40676     4.15272     4.51547     0.06856    -0.79335    -0.34695
  E(xc)    -439.49533  -439.44699  -439.54452     0.00263     0.01732     0.01338
  Local      23.40109    24.03895    22.93756    -0.14266     1.94504     1.26187
  n-local   377.26387   377.26387   377.26387     0.00000     0.00000     0.00000
  augment    17.14756    17.14756    17.14756     0.00000     0.00000     0.00000
  Kinetic   621.84632   619.75487   622.33264    -0.00642    -0.55345     0.04916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.62727     6.44191     9.43029    -0.97980     1.66289    -0.48292
  in kB       3.33696     2.02276     2.96110    -0.30766     0.52215    -0.15164
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.75 kB
  Total+kin.     5.271       4.099       4.886      -0.299       0.253      -0.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88573689 eV

  energy  without entropy=     -460.63034783  energy(sigma->0) =     -460.75804236
 
 d Force = 0.2423194E-02[-0.146E-01, 0.195E-01]  d Energy = 0.2444184E-02-0.210E-04
 d Force = 0.3205423E-01[-0.642E-02, 0.705E-01]  d Ewald  = 0.3206010E-01-0.587E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2179


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.885737  see above
  kinetic energy EKIN   =         9.480034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.54 K)
  nose potential ES     =        -9.953203
  nose kinetic   EPS    =         0.008587
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350319 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5719
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        803.59        796.56

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0713: real time    6.4861


--------------------------------------- Iteration   3133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6068: real time    1.6071
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    1.7821: real time    1.8280

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5470601E-02  (-0.6016504E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0610786 magnetization 

  free energy =  -0.460891207447E+03  energy without entropy=  -0.460636056274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0495: real time    1.0500
       DOS:  cpu time    0.0026: real time    0.0055
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2405: real time    1.2643

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5753481E-05  (-0.5754165E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0610671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792

  free energy =  -0.460891213201E+03  energy without entropy=  -0.460636067018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1102
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9209: real time    0.9214
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0344: real time    1.0605

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6446771E-07  (-0.9831255E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0610671 magnetization 

  free energy =  -0.460891213265E+03  energy without entropy=  -0.460636063517E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.93004  -628.61847  -627.37873    -0.97326     0.86393    -1.45252
  Hartree     4.42185     4.19632     4.43103     0.08087    -0.84646    -0.34849
  E(xc)    -439.50419  -439.45226  -439.54555     0.00409     0.02195     0.01136
  Local      23.36264    23.94488    23.09935    -0.13804     2.17572     1.24197
  n-local   377.27021   377.27021   377.27021     0.00000     0.00000     0.00000
  augment    17.14803    17.14803    17.14803     0.00000     0.00000     0.00000
  Kinetic   621.81679   619.76937   622.38735    -0.03507    -0.63048     0.11667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.67379     6.34659     9.50020    -1.06141     1.58467    -0.43101
  in kB       3.35157     1.99283     2.98306    -0.33328     0.49758    -0.13534
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.77 kB
  Total+kin.     5.304       4.079       4.922      -0.320       0.206      -0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89121327 eV

  energy  without entropy=     -460.63606352  energy(sigma->0) =     -460.76363839
 
 d Force = 0.5454472E-02[-0.117E-01, 0.226E-01]  d Energy = 0.5476378E-02-0.219E-04
 d Force = 0.2735387E-01[-0.113E-01, 0.660E-01]  d Ewald  = 0.2735896E-01-0.509E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2179


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.891213  see above
  kinetic energy EKIN   =         9.550236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.72 K)
  nose potential ES     =       -10.019346
  nose kinetic   EPS    =         0.009545
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350778 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.6398
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6405.98 KBytes
  max/ min on nodes  :        804.57        796.72

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0511: real time    6.5339


--------------------------------------- Iteration   3134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1326
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5211: real time    1.5214
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6967: real time    1.7488

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.8219331E-02  (-0.5751368E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611444 magnetization 

  free energy =  -0.460899432531E+03  energy without entropy=  -0.460644424403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0845: real time    1.0847
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.2938

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4772611E-05  (-0.4752865E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6059
  0.6059

  free energy =  -0.460899437304E+03  energy without entropy=  -0.460644427157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1178
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8455: real time    0.8457
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9738: real time    0.9913

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1904255E-07  (-0.8532158E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611260 magnetization 

  free energy =  -0.460899437323E+03  energy without entropy=  -0.460644429712E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1234: real time    0.1233
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.82563  -628.67599  -627.44793    -1.04522     0.67615    -1.44490
  Hartree     4.43999     4.24161     4.34980     0.09106    -0.89722    -0.35010
  E(xc)    -439.51247  -439.45882  -439.54643     0.00553     0.02628     0.00923
  Local      23.31790    23.84519    23.25595    -0.12689     2.39324     1.21841
  n-local   377.28272   377.28272   377.28272     0.00000     0.00000     0.00000
  augment    17.14849    17.14849    17.14849     0.00000     0.00000     0.00000
  Kinetic   621.77960   619.79360   622.44276    -0.06356    -0.70166     0.18623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.71911     6.26530     9.57387    -1.13910     1.49679    -0.38112
  in kB       3.36580     1.96730     3.00619    -0.35768     0.46999    -0.11967
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.79 kB
  Total+kin.     5.340       4.063       4.959      -0.341       0.157      -0.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89943732 eV

  energy  without entropy=     -460.64442971  energy(sigma->0) =     -460.77193352
 
 d Force = 0.8196463E-02[-0.914E-02, 0.255E-01]  d Energy = 0.8224058E-02-0.276E-04
 d Force = 0.2231565E-01[-0.166E-01, 0.612E-01]  d Ewald  = 0.2232014E-01-0.449E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.899437  see above
  kinetic energy EKIN   =         9.626227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.08 K)
  nose potential ES     =       -10.088093
  nose kinetic   EPS    =         0.010024
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351280 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.6180
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6406.80 KBytes
  max/ min on nodes  :        804.77        796.56

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9271: real time    6.3638


--------------------------------------- Iteration   3135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4961: real time    1.4963
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6720: real time    1.7116

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1048428E-01  (-0.5465323E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0611987 magnetization 

  free energy =  -0.460909921585E+03  energy without entropy=  -0.460654942398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0738: real time    1.0742
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5748114E-05  (-0.5736805E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0611859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6200
  0.6200

  free energy =  -0.460909927333E+03  energy without entropy=  -0.460654952192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9032: real time    0.9037
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0312: real time    1.0482

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5587799E-07  (-0.1028186E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0611859 magnetization 

  free energy =  -0.460909927389E+03  energy without entropy=  -0.460654949625E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3362: real time    0.3363
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.71874  -628.72939  -627.51835    -1.11767     0.48513    -1.43737
  Hartree     4.45930     4.28992     4.27152     0.09902    -0.94503    -0.35173
  E(xc)    -439.51929  -439.46651  -439.54804     0.00692     0.03031     0.00699
  Local      23.26869    23.73847    23.40771    -0.10932     2.59544     1.19125
  n-local   377.29711   377.29711   377.29711     0.00000     0.00000     0.00000
  augment    17.14895    17.14895    17.14895     0.00000     0.00000     0.00000
  Kinetic   621.73621   619.82739   622.49766    -0.09152    -0.76641     0.25721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.76075     6.19444     9.64507    -1.21257     1.39944    -0.33365
  in kB       3.37887     1.94505     3.02855    -0.38075     0.43942    -0.10477
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.81 kB
  Total+kin.     5.377       4.052       4.996      -0.360       0.107      -0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90992739 eV

  energy  without entropy=     -460.65494962  energy(sigma->0) =     -460.78243851
 
 d Force = 0.1047323E-01[-0.711E-02, 0.281E-01]  d Energy = 0.1049007E-01-0.168E-04
 d Force = 0.1691806E-01[-0.222E-01, 0.561E-01]  d Ewald  = 0.1692164E-01-0.359E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2128


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.909927  see above
  kinetic energy EKIN   =         9.705752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.55 K)
  nose potential ES     =       -10.157569
  nose kinetic   EPS    =         0.009952
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351793 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3760: real time    0.6336
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6407.62 KBytes
  max/ min on nodes  :        805.04        797.11

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9504: real time    6.4043


--------------------------------------- Iteration   3136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1233
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5534: real time    1.5538
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7297: real time    1.7721

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1218150E-01  (-0.5315245E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0612684 magnetization 

  free energy =  -0.460922108831E+03  energy without entropy=  -0.460667043493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.1263
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0702: real time    1.0705
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2686: real time    1.2908

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7873602E-05  (-0.7849338E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0612604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6080
  0.6080

  free energy =  -0.460922116705E+03  energy without entropy=  -0.460667048956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0395: real time    1.0398
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1681: real time    1.1843

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8330380E-07  (-0.1524861E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0612604 magnetization 

  free energy =  -0.460922116788E+03  energy without entropy=  -0.460667051437E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.60988  -628.77793  -627.58983    -1.19046     0.29206    -1.42978
  Hartree     4.48126     4.33951     4.19691     0.10459    -0.98953    -0.35329
  E(xc)    -439.52418  -439.47491  -439.55105     0.00831     0.03403     0.00460
  Local      23.21350    23.62658    23.55374    -0.08536     2.78061     1.16051
  n-local   377.31317   377.31317   377.31317     0.00000     0.00000     0.00000
  augment    17.14953    17.14953    17.14953     0.00000     0.00000     0.00000
  Kinetic   621.68801   619.87016   622.55168    -0.11848    -0.82422     0.32936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.79991     6.13462     9.71265    -1.28140     1.29294    -0.28860
  in kB       3.39117     1.92627     3.04977    -0.40236     0.40598    -0.09062
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.83 kB
  Total+kin.     5.415       4.044       5.032      -0.379       0.055      -0.073


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92211679 eV

  energy  without entropy=     -460.66705144  energy(sigma->0) =     -460.79458411
 
 d Force = 0.1218528E-01[-0.567E-02, 0.300E-01]  d Energy = 0.1218940E-01-0.412E-05
 d Force = 0.1116872E-01[-0.282E-01, 0.505E-01]  d Ewald  = 0.1117151E-01-0.278E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2248


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.922117  see above
  kinetic energy EKIN   =         9.786310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.06 K)
  nose potential ES     =       -10.225813
  nose kinetic   EPS    =         0.009320
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352300 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3744: real time    0.6403
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6406.56 KBytes
  max/ min on nodes  :        804.84        796.56

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1546: real time    6.6286


--------------------------------------- Iteration   3137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6033: real time    1.6038
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7791: real time    1.8192

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1341208E-01  (-0.5378972E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0613632 magnetization 

  free energy =  -0.460935528782E+03  energy without entropy=  -0.460680247938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0491: real time    1.0494
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2440: real time    1.2639

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1032520E-04  (-0.1030894E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0613499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.460935539107E+03  energy without entropy=  -0.460680262724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9460: real time    0.9466
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0722: real time    1.0901

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1033259E-06  (-0.1685181E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0613499 magnetization 

  free energy =  -0.460935539211E+03  energy without entropy=  -0.460680259366E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.49964  -628.82094  -627.66218    -1.26341     0.09812    -1.42196
  Hartree     4.50416     4.39170     4.12588     0.10783    -1.03018    -0.35473
  E(xc)    -439.52728  -439.48359  -439.55571     0.00974     0.03737     0.00209
  Local      23.15420    23.50818    23.69402    -0.05539     2.94695     1.12644
  n-local   377.32700   377.32700   377.32700     0.00000     0.00000     0.00000
  augment    17.15023    17.15023    17.15023     0.00000     0.00000     0.00000
  Kinetic   621.63644   619.92155   622.60367    -0.14406    -0.87468     0.40200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.83362     6.08263     9.77142    -1.34529     1.17758    -0.24616
  in kB       3.40175     1.90994     3.06822    -0.42242     0.36976    -0.07729
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.85 kB
  Total+kin.     5.452       4.038       5.065      -0.397       0.003      -0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93553921 eV

  energy  without entropy=     -460.68025937  energy(sigma->0) =     -460.80789929
 
 d Force = 0.1339759E-01[-0.463E-02, 0.314E-01]  d Energy = 0.1342242E-01-0.248E-04
 d Force = 0.5100340E-02[-0.345E-01, 0.447E-01]  d Ewald  = 0.5102236E-02-0.190E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2246


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.935539  see above
  kinetic energy EKIN   =         9.865373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.51 K)
  nose potential ES     =       -10.290836
  nose kinetic   EPS    =         0.008184
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352818 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6321
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        804.38        796.76

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0869: real time    6.5633


--------------------------------------- Iteration   3138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1282
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6085: real time    1.6088
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7849: real time    1.8335

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1420380E-01  (-0.5249377E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0614628 magnetization 

  free energy =  -0.460949742906E+03  energy without entropy=  -0.460694122182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1080
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0487: real time    1.0490
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2348: real time    1.2516

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1018826E-04  (-0.1016903E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0614452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116

  free energy =  -0.460949753094E+03  energy without entropy=  -0.460694129513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0147: real time    1.0150
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1379: real time    1.1544

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1023063E-06  (-0.1767933E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0614452 magnetization 

  free energy =  -0.460949753196E+03  energy without entropy=  -0.460694131873E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.38862  -628.85776  -627.73513    -1.33631    -0.09545    -1.41369
  Hartree     4.52951     4.44448     4.05898     0.10859    -1.06665    -0.35608
  E(xc)    -439.52918  -439.49216  -439.56184     0.01120     0.04026    -0.00048
  Local      23.08954    23.38539    23.82771    -0.01953     3.09310     1.08936
  n-local   377.34072   377.34072   377.34072     0.00000     0.00000     0.00000
  augment    17.15098    17.15098    17.15098     0.00000     0.00000     0.00000
  Kinetic   621.58266   619.98070   622.65298    -0.16788    -0.91743     0.47487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.86411     6.04085     9.82290    -1.40394     1.05383    -0.20602
  in kB       3.41132     1.89682     3.08439    -0.44084     0.33090    -0.06469
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.87 kB
  Total+kin.     5.488       4.034       5.094      -0.413      -0.049      -0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94975320 eV

  energy  without entropy=     -460.69413187  energy(sigma->0) =     -460.82194253
 
 d Force = 0.1416858E-01[-0.406E-02, 0.324E-01]  d Energy = 0.1421399E-01-0.454E-04
 d Force =-0.1230866E-02[-0.410E-01, 0.385E-01]  d Ewald  =-0.1230201E-02-0.664E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.949753  see above
  kinetic energy EKIN   =         9.940444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.84 K)
  nose potential ES     =       -10.350687
  nose kinetic   EPS    =         0.006664
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353333 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3768: real time    0.5499
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        804.34        796.05

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1481: real time    6.5222


--------------------------------------- Iteration   3139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5992: real time    1.5995
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7745: real time    1.8138

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1444634E-01  (-0.4569467E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0615633 magnetization 

  free energy =  -0.460964199438E+03  energy without entropy=  -0.460708107142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1139
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0585: real time    1.0588
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2467: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9548372E-05  (-0.9529457E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0615529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6209
  0.6209

  free energy =  -0.460964208986E+03  energy without entropy=  -0.460708120135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1165
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.1103: real time    1.1106
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2363: real time    1.2561

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1148446E-06  (-0.1727425E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0615529 magnetization 

  free energy =  -0.460964209101E+03  energy without entropy=  -0.460708117275E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2979
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.27755  -628.88787  -627.80835    -1.40894    -0.28744    -1.40479
  Hartree     4.55551     4.49935     3.99601     0.10689    -1.09865    -0.35734
  E(xc)    -439.53074  -439.50036  -439.56878     0.01267     0.04263    -0.00304
  Local      23.02181    23.25664    23.95483     0.02188     3.21779     1.04974
  n-local   377.36070   377.36070   377.36070     0.00000     0.00000     0.00000
  augment    17.15184    17.15184    17.15184     0.00000     0.00000     0.00000
  Kinetic   621.52810   620.04755   622.69844    -0.18967    -0.95225     0.54708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.89818     6.01637     9.87320    -1.45717     0.92208    -0.16835
  in kB       3.42202     1.88914     3.10018    -0.45755     0.28953    -0.05286
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.89 kB
  Total+kin.     5.525       4.034       5.120      -0.429      -0.102      -0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96420910 eV

  energy  without entropy=     -460.70811727  energy(sigma->0) =     -460.83616319
 
 d Force = 0.1442400E-01[-0.404E-02, 0.329E-01]  d Energy = 0.1445590E-01-0.319E-04
 d Force =-0.7750212E-02[-0.476E-01, 0.321E-01]  d Ewald  =-0.7750456E-02 0.244E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2129


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.964209  see above
  kinetic energy EKIN   =        10.008999
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.97 K)
  nose potential ES     =       -10.403516
  nose kinetic   EPS    =         0.004933
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353793 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5540
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        804.10        795.70

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.2563: real time    6.6305


--------------------------------------- Iteration   3140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1189
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.6084: real time    1.6088
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7841: real time    1.8220

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1420016E-01  (-0.4855769E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0616905 magnetization 

  free energy =  -0.460978409151E+03  energy without entropy=  -0.460721725207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0482: real time    1.0496
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2371: real time    1.2564

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1196895E-04  (-0.1194661E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0616804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859

  free energy =  -0.460978421119E+03  energy without entropy=  -0.460721734681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1109
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0075: real time    1.0077
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1313: real time    1.1471

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1008407E-06  (-0.2063892E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0616804 magnetization 

  free energy =  -0.460978421220E+03  energy without entropy=  -0.460721737071E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0663
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3362: real time    0.3364
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16715  -628.91079  -627.88148    -1.48103    -0.47663    -1.39508
  Hartree     4.58368     4.55432     3.93753     0.10266    -1.12585    -0.35849
  E(xc)    -439.53280  -439.50809  -439.57570     0.01409     0.04447    -0.00559
  Local      22.95002    23.12420    24.07441     0.06865     3.31994     1.00793
  n-local   377.37655   377.37655   377.37655     0.00000     0.00000     0.00000
  augment    17.15285    17.15285    17.15285     0.00000     0.00000     0.00000
  Kinetic   621.47373   620.12118   622.73987    -0.20913    -0.97891     0.61821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.92540     5.99873     9.91254    -1.50475     0.78301    -0.13301
  in kB       3.43057     1.88360     3.11253    -0.47249     0.24587    -0.04177
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.91 kB
  Total+kin.     5.560       4.034       5.142      -0.443      -0.155       0.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97842122 eV

  energy  without entropy=     -460.72173707  energy(sigma->0) =     -460.85007915
 
 d Force = 0.1418389E-01[-0.447E-02, 0.328E-01]  d Energy = 0.1421212E-01-0.282E-04
 d Force =-0.1435067E-01[-0.543E-01, 0.256E-01]  d Ewald  =-0.1435165E-01 0.974E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2232


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.978421  see above
  kinetic energy EKIN   =        10.068658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.83 K)
  nose potential ES     =       -10.447630
  nose kinetic   EPS    =         0.003197
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354196 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5392
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.09 KBytes
  max/ min on nodes  :        803.95        795.70

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1365: real time    6.4994


--------------------------------------- Iteration   3141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5545: real time    1.5547
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7303: real time    1.7661

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1357208E-01  (-0.5412866E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618362 magnetization 

  free energy =  -0.460991993202E+03  energy without entropy=  -0.460734598580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1112
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0368: real time    1.0370
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2245: real time    1.2426

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1329772E-04  (-0.1329594E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747

  free energy =  -0.460992006499E+03  energy without entropy=  -0.460734614571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9845: real time    0.9847
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1113: real time    1.1358

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1294261E-06  (-0.1922295E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618257 magnetization 

  free energy =  -0.460992006629E+03  energy without entropy=  -0.460734611795E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.05821  -628.92618  -627.95412    -1.55225    -0.66184    -1.38439
  Hartree     4.61191     4.61093     3.88327     0.09608    -1.14784    -0.35950
  E(xc)    -439.53602  -439.51542  -439.58185     0.01542     0.04578    -0.00813
  Local      22.87687    22.98666    24.18650     0.12014     3.39852     0.96450
  n-local   377.39849   377.39849   377.39849     0.00000     0.00000     0.00000
  augment    17.15400    17.15400    17.15400     0.00000     0.00000     0.00000
  Kinetic   621.42057   620.20143   622.77622    -0.22612    -0.99741     0.68724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.95613     5.99842     9.95102    -1.54673     0.63721    -0.10028
  in kB       3.44022     1.88350     3.12462    -0.48567     0.20008    -0.03149
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.93 kB
  Total+kin.     5.594       4.037       5.160      -0.457      -0.207       0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99200663 eV

  energy  without entropy=     -460.73461179  energy(sigma->0) =     -460.86330921
 
 d Force = 0.1354064E-01[-0.525E-02, 0.323E-01]  d Energy = 0.1358541E-01-0.448E-04
 d Force =-0.2091640E-01[-0.610E-01, 0.191E-01]  d Ewald  =-0.2091823E-01 0.183E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.992007  see above
  kinetic energy EKIN   =        10.117344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.34 K)
  nose potential ES     =       -10.481558
  nose kinetic   EPS    =         0.001674
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354547 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3750: real time    0.5508
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.67        795.00

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0505: real time    6.4299


--------------------------------------- Iteration   3142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1202
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5422: real time    1.5425
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7177: real time    1.7586

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1263260E-01  (-0.3990521E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0620003 magnetization 

  free energy =  -0.461004639101E+03  energy without entropy=  -0.460746431952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1159
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2617: real time    1.2799

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8899702E-05  (-0.8902376E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0619858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6947
  0.6947

  free energy =  -0.461004648000E+03  energy without entropy=  -0.460746437946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9395: real time    0.9399
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0638: real time    1.0830

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8398911E-07  (-0.1629548E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0619858 magnetization 

  free energy =  -0.461004648084E+03  energy without entropy=  -0.460746439901E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3358: real time    0.3361
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.95157  -628.93380  -628.02583    -1.62225    -0.84190    -1.37261
  Hartree     4.64188     4.66677     3.83373     0.08695    -1.16470    -0.36050
  E(xc)    -439.54074  -439.52252  -439.58691     0.01662     0.04659    -0.01068
  Local      22.80124    22.84693    24.29031     0.17612     3.45332     0.92014
  n-local   377.41890   377.41890   377.41890     0.00000     0.00000     0.00000
  augment    17.15526    17.15526    17.15526     0.00000     0.00000     0.00000
  Kinetic   621.36958   620.28699   622.80713    -0.24030    -1.00752     0.75373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.98306     6.00704     9.98110    -1.58285     0.48579    -0.06993
  in kB       3.44867     1.88621     3.13406    -0.49701     0.15254    -0.02196
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.95 kB
  Total+kin.     5.624       4.041       5.174      -0.469      -0.258       0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00464808 eV

  energy  without entropy=     -460.74643990  energy(sigma->0) =     -460.87554399
 
 d Force = 0.1260496E-01[-0.628E-02, 0.315E-01]  d Energy = 0.1264146E-01-0.365E-04
 d Force =-0.2731312E-01[-0.673E-01, 0.127E-01]  d Ewald  =-0.2731615E-01 0.303E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.004648  see above
  kinetic energy EKIN   =        10.153371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.46 K)
  nose potential ES     =       -10.504099
  nose kinetic   EPS    =         0.000565
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354811 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3755: real time    0.5767
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        802.66        795.55

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0340: real time    6.4322


--------------------------------------- Iteration   3143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5855: real time    1.5858
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7617: real time    1.8034

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1138400E-01  (-0.5176155E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0621767 magnetization 

  free energy =  -0.461016031998E+03  energy without entropy=  -0.460756914715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1160966E-04  (-0.1164513E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0621627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  0.7743

  free energy =  -0.461016043607E+03  energy without entropy=  -0.460756928626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9398: real time    0.9400
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0650: real time    1.0848

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1216554E-06  (-0.1742070E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0621627 magnetization 

  free energy =  -0.461016043729E+03  energy without entropy=  -0.460756925212E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.84811  -628.93352  -628.09617    -1.69065    -1.01572    -1.35966
  Hartree     4.67114     4.72390     3.78849     0.07554    -1.17603    -0.36148
  E(xc)    -439.54694  -439.52964  -439.59100     0.01772     0.04695    -0.01318
  Local      22.72612    22.70317    24.38635     0.23581     3.48368     0.87558
  n-local   377.44800   377.44800   377.44800     0.00000     0.00000     0.00000
  augment    17.15666    17.15666    17.15666     0.00000     0.00000     0.00000
  Kinetic   621.32174   620.37792   622.83127    -0.25155    -1.00941     0.81633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.01711     6.03499    10.01210    -1.61312     0.32949    -0.04241
  in kB       3.45937     1.89498     3.14380    -0.50652     0.10346    -0.01332
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.96 kB
  Total+kin.     5.655       4.048       5.184      -0.480      -0.308       0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01604373 eV

  energy  without entropy=     -460.75692521  energy(sigma->0) =     -460.88648447
 
 d Force = 0.1140073E-01[-0.761E-02, 0.304E-01]  d Energy = 0.1139564E-01 0.509E-05
 d Force =-0.3339869E-01[-0.734E-01, 0.656E-02]  d Ewald  =-0.3340236E-01 0.367E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2147


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.016044  see above
  kinetic energy EKIN   =        10.175429
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.15 K)
  nose potential ES     =       -10.514365
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354948 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5773
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        803.36        795.66

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0631: real time    6.4635


--------------------------------------- Iteration   3144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1217
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.6041: real time    1.6044
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7796: real time    1.8211

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1004684E-01  (-0.6255143E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0623599 magnetization 

  free energy =  -0.461026090451E+03  energy without entropy=  -0.460765985368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0383: real time    1.0385
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2275: real time    1.2475

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.9246111E-05  (-0.9207408E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0623447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116

  free energy =  -0.461026099697E+03  energy without entropy=  -0.460765992095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1088
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9527: real time    0.9532
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0782: real time    1.0911

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3271816E-07  (-0.1744246E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0623447 magnetization 

  free energy =  -0.461026099730E+03  energy without entropy=  -0.460765993865E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0688: real time    0.0688
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.74873  -628.92532  -628.16470    -1.75703    -1.18225    -1.34551
  Hartree     4.70166     4.77946     3.74835     0.06192    -1.18197    -0.36231
  E(xc)    -439.55422  -439.53705  -439.59475     0.01872     0.04688    -0.01559
  Local      22.65010    22.55893    24.47362     0.29860     3.48989     0.83130
  n-local   377.47631   377.47631   377.47631     0.00000     0.00000     0.00000
  augment    17.15810    17.15810    17.15810     0.00000     0.00000     0.00000
  Kinetic   621.27763   620.47251   622.84874    -0.25952    -1.00312     0.87462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.04934     6.07144    10.03418    -1.63731     0.16943    -0.01749
  in kB       3.46949     1.90643     3.15073    -0.51411     0.05320    -0.00549
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.97 kB
  Total+kin.     5.682       4.054       5.189      -0.490      -0.356       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02609973 eV

  energy  without entropy=     -460.76599386  energy(sigma->0) =     -460.89604680
 
 d Force = 0.1005049E-01[-0.895E-02, 0.290E-01]  d Energy = 0.1005600E-01-0.551E-05
 d Force =-0.3902579E-01[-0.788E-01, 0.793E-03]  d Ewald  =-0.3903060E-01 0.481E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2200


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.026100  see above
  kinetic energy EKIN   =        10.182734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.37 K)
  nose potential ES     =       -10.511811
  nose kinetic   EPS    =         0.000172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355004 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5881
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        802.93        795.98

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0822: real time    6.4843


--------------------------------------- Iteration   3145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1205
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6030: real time    1.6034
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7792: real time    1.8188

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.8629476E-02  (-0.7583858E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0625329 magnetization 

  free energy =  -0.461034729173E+03  energy without entropy=  -0.460773569468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.1428: real time    1.1433
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3352: real time    1.3537

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.7837198E-05  (-0.7842299E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0625245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7100
  0.7100

  free energy =  -0.461034737010E+03  energy without entropy=  -0.460773579775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1134
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0094: real time    1.0096
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1354: real time    1.1516

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6977962E-07  (-0.1315928E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0625245 magnetization 

  free energy =  -0.461034737080E+03  energy without entropy=  -0.460773577255E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.65438  -628.90933  -628.23100    -1.82094    -1.34053    -1.33020
  Hartree     4.73103     4.83551     3.71254     0.04623    -1.18240    -0.36320
  E(xc)    -439.56199  -439.54501  -439.59885     0.01963     0.04634    -0.01787
  Local      22.57617    22.41241    24.55323     0.36378     3.47211     0.78835
  n-local   377.49950   377.49950   377.49950     0.00000     0.00000     0.00000
  augment    17.15950    17.15950    17.15950     0.00000     0.00000     0.00000
  Kinetic   621.23795   620.57067   622.85797    -0.26419    -0.98893     0.92729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.07628     6.11175    10.04140    -1.65549     0.00660     0.00436
  in kB       3.47795     1.91909     3.15299    -0.51982     0.00207     0.00137
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.98 kB
  Total+kin.     5.704       4.058       5.185      -0.499      -0.402       0.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03473708 eV

  energy  without entropy=     -460.77357726  energy(sigma->0) =     -460.90415717
 
 d Force = 0.8599220E-02[-0.105E-01, 0.277E-01]  d Energy = 0.8637350E-02-0.381E-04
 d Force =-0.4404326E-01[-0.837E-01,-0.442E-02]  d Ewald  =-0.4404857E-01 0.532E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2192


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.034737  see above
  kinetic energy EKIN   =        10.174981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.13 K)
  nose potential ES     =       -10.496257
  nose kinetic   EPS    =         0.001013
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355000 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3782: real time    0.5733
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        802.93        796.02

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2401: real time    6.6512


--------------------------------------- Iteration   3146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5882: real time    1.5885
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7640: real time    1.8013

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7066637E-02  (-0.8273019E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0627152 magnetization 

  free energy =  -0.461041803648E+03  energy without entropy=  -0.460779546118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1020: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0704: real time    1.0707
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2651: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6698576E-05  (-0.6682565E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0627146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584

  free energy =  -0.461041810346E+03  energy without entropy=  -0.460779549438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9112: real time    0.9114
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0397: real time    1.0535

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3609466E-07  (-0.1242438E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0627146 magnetization 

  free energy =  -0.461041810382E+03  energy without entropy=  -0.460779551574E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3354
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.56598  -628.88577  -628.29464    -1.88195    -1.48968    -1.31384
  Hartree     4.76078     4.88971     3.68154     0.02853    -1.17753    -0.36411
  E(xc)    -439.56960  -439.55357  -439.60389     0.02043     0.04530    -0.02001
  Local      22.50335    22.26670    24.62464     0.43086     3.43107     0.74723
  n-local   377.52853   377.52853   377.52853     0.00000     0.00000     0.00000
  augment    17.16099    17.16099    17.16099     0.00000     0.00000     0.00000
  Kinetic   621.20305   620.67134   622.85932    -0.26533    -0.96702     0.97381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.10960     6.16643    10.04498    -1.66747    -0.15786     0.02309
  in kB       3.48841     1.93626     3.15412    -0.52358    -0.04957     0.00725
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.99 kB
  Total+kin.     5.725       4.064       5.178      -0.506      -0.447       0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04181038 eV

  energy  without entropy=     -460.77955157  energy(sigma->0) =     -460.91068098
 
 d Force = 0.7074068E-02[-0.120E-01, 0.261E-01]  d Energy = 0.7073302E-02 0.765E-06
 d Force =-0.4831399E-01[-0.877E-01,-0.895E-02]  d Ewald  =-0.4831997E-01 0.598E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.041810  see above
  kinetic energy EKIN   =        10.152342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.43 K)
  nose potential ES     =       -10.467894
  nose kinetic   EPS    =         0.002498
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354864 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5999
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        803.20        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0672: real time    6.4737


--------------------------------------- Iteration   3147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5989: real time    1.5994
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7748: real time    1.8147

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.5699064E-02  (-0.9147551E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0629054 magnetization 

  free energy =  -0.461047509410E+03  energy without entropy=  -0.460784120203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0497: real time    1.0500
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2424: real time    1.2626

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9620067E-05  (-0.9635996E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0629022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  0.7487

  free energy =  -0.461047519031E+03  energy without entropy=  -0.460784131866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1098
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    0.9441: real time    0.9444
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0679: real time    1.0823

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7507697E-07  (-0.1508593E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0629022 magnetization 

  free energy =  -0.461047519106E+03  energy without entropy=  -0.460784129712E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0613
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.48444  -628.85495  -628.35528    -1.93959    -1.62891    -1.29659
  Hartree     4.78895     4.94361     3.65494     0.00900    -1.16733    -0.36506
  E(xc)    -439.57666  -439.56248  -439.61013     0.02104     0.04374    -0.02192
  Local      22.43425    22.12071    24.68848     0.49911     3.36738     0.70871
  n-local   377.56197   377.56197   377.56197     0.00000     0.00000     0.00000
  augment    17.16245    17.16245    17.16245     0.00000     0.00000     0.00000
  Kinetic   621.17304   620.77406   622.85203    -0.26280    -0.93787     1.01299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.14806     6.23387    10.04297    -1.67324    -0.32300     0.03813
  in kB       3.50049     1.95743     3.15349    -0.52540    -0.10142     0.01197
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.99 kB
  Total+kin.     5.744       4.072       5.165      -0.512      -0.489       0.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04751911 eV

  energy  without entropy=     -460.78412971  energy(sigma->0) =     -460.91582441
 
 d Force = 0.5711202E-02[-0.132E-01, 0.246E-01]  d Energy = 0.5708723E-02 0.248E-05
 d Force =-0.5171841E-01[-0.908E-01,-0.127E-01]  d Ewald  =-0.5172500E-01 0.658E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047519  see above
  kinetic energy EKIN   =        10.115662
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.29 K)
  nose potential ES     =       -10.427281
  nose kinetic   EPS    =         0.004499
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354639 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.6270
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        802.89        794.65

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0654: real time    6.5130


--------------------------------------- Iteration   3148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5763: real time    1.5766
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7519: real time    1.7916

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4589752E-02  (-0.8408000E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0630808 magnetization 

  free energy =  -0.461052108782E+03  energy without entropy=  -0.460787579853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0490: real time    1.0502
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2257: real time    1.2598

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8376094E-05  (-0.8365247E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0630741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536

  free energy =  -0.461052117159E+03  energy without entropy=  -0.460787584557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9104: real time    0.9106
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0328: real time    1.0534

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.6226719E-07  (-0.1473722E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0630741 magnetization 

  free energy =  -0.461052117221E+03  energy without entropy=  -0.460787586949E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2938: real time    0.2945
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.41064  -628.81729  -628.41259    -1.99345    -1.75755    -1.27869
  Hartree     4.81646     4.99511     3.63288    -0.01220    -1.15205    -0.36596
  E(xc)    -439.58287  -439.57108  -439.61732     0.02142     0.04171    -0.02352
  Local      22.36872    21.97729    24.74456     0.56790     3.28219     0.67324
  n-local   377.58985   377.58985   377.58985     0.00000     0.00000     0.00000
  augment    17.16381    17.16381    17.16381     0.00000     0.00000     0.00000
  Kinetic   621.14748   620.87734   622.83650    -0.25641    -0.90193     1.04446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.18132     6.30355    10.02620    -1.67274    -0.48764     0.04953
  in kB       3.51093     1.97931     3.14822    -0.52524    -0.15312     0.01555
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.99 kB
  Total+kin.     5.758       4.077       5.146      -0.516      -0.529       0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05211722 eV

  energy  without entropy=     -460.78758695  energy(sigma->0) =     -460.91985208
 
 d Force = 0.4587548E-02[-0.143E-01, 0.234E-01]  d Energy = 0.4598115E-02-0.106E-04
 d Force =-0.5414857E-01[-0.929E-01,-0.154E-01]  d Ewald  =-0.5415547E-01 0.690E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.052117  see above
  kinetic energy EKIN   =        10.066264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.75 K)
  nose potential ES     =       -10.375323
  nose kinetic   EPS    =         0.006827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354348 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6419
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.52 KBytes
  max/ min on nodes  :        802.81        793.91

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0058: real time    6.4903


--------------------------------------- Iteration   3149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5457: real time    1.5463
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7215: real time    1.7633

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3678277E-02  (-0.8131905E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0632303 magnetization 

  free energy =  -0.461055795436E+03  energy without entropy=  -0.460790128854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0718: real time    1.0722
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2897

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6093408E-05  (-0.6069216E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0632335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583

  free energy =  -0.461055801529E+03  energy without entropy=  -0.460790137653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9206: real time    0.9210
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0486: real time    1.0644

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2454181E-07  (-0.1156651E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0632335 magnetization 

  free energy =  -0.461055801554E+03  energy without entropy=  -0.460790135043E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2179: real time    0.2179
    FORNL :  cpu time    0.3349: real time    0.3403
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.3080
    FORHAR:  cpu time    0.2281: real time    0.2426
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.34541  -628.77329  -628.46629    -2.04311    -1.87502    -1.26041
  Hartree     4.84202     5.04556     3.61494    -0.03488    -1.13194    -0.36697
  E(xc)    -439.58806  -439.57861  -439.62465     0.02155     0.03928    -0.02475
  Local      22.30880    21.83565    24.79346     0.63652     3.17673     0.64164
  n-local   377.61702   377.61702   377.61702     0.00000     0.00000     0.00000
  augment    17.16512    17.16512    17.16512     0.00000     0.00000     0.00000
  Kinetic   621.12615   620.98105   622.81242    -0.24624    -0.85977     1.06730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.21414     6.38101    10.00052    -1.66617    -0.65071     0.05681
  in kB       3.52123     2.00363     3.14016    -0.52318    -0.20432     0.01784
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.99 kB
  Total+kin.     5.768       4.083       5.121      -0.519      -0.566       0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05580155 eV

  energy  without entropy=     -460.79013504  energy(sigma->0) =     -460.92296830
 
 d Force = 0.3703397E-02[-0.150E-01, 0.224E-01]  d Energy = 0.3684333E-02 0.191E-04
 d Force =-0.5552341E-01[-0.938E-01,-0.172E-01]  d Ewald  =-0.5553067E-01 0.725E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.4281


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0396

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.055802  see above
  kinetic energy EKIN   =        10.005823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.88 K)
  nose potential ES     =       -10.313237
  nose kinetic   EPS    =         0.009258
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353958 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5987
    FEWALD:  cpu time    0.0242: real time    0.0327

 real space projection operators:
  total allocation   :       6395.20 KBytes
  max/ min on nodes  :        802.89        793.28

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0163: real time    6.7991


--------------------------------------- Iteration   3150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1727
    SETDIJ:  cpu time    0.0261: real time    0.0308
     EDDAV:  cpu time    1.5300: real time    1.5333
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7053: real time    1.8053

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.3131804E-02  (-0.8158775E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0633787 magnetization 

  free energy =  -0.461058933333E+03  energy without entropy=  -0.460792153315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6077268E-05  (-0.6070381E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0633816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.461058939410E+03  energy without entropy=  -0.460792156711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1323
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9309: real time    0.9311
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0606: real time    1.0920

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2823299E-07  (-0.1168040E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0633816 magnetization 

  free energy =  -0.461058939439E+03  energy without entropy=  -0.460792158335E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.28951  -628.72352  -628.51616    -2.08821    -1.98083    -1.24208
  Hartree     4.86607     5.09336     3.60119    -0.05892    -1.10716    -0.36803
  E(xc)    -439.59215  -439.58447  -439.63107     0.02143     0.03655    -0.02562
  Local      22.25477    21.69825    24.83501     0.70440     3.05227     0.61429
  n-local   377.64038   377.64038   377.64038     0.00000     0.00000     0.00000
  augment    17.16634    17.16634    17.16634     0.00000     0.00000     0.00000
  Kinetic   621.10859   621.08396   622.78044    -0.23209    -0.81196     1.08123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.24298     6.46281     9.96463    -1.65339    -0.81112     0.05979
  in kB       3.53029     2.02932     3.12889    -0.51916    -0.25469     0.01878
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.98 kB
  Total+kin.     5.775       4.088       5.091      -0.519      -0.600       0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05893944 eV

  energy  without entropy=     -460.79215833  energy(sigma->0) =     -460.92554889
 
 d Force = 0.3145652E-02[-0.154E-01, 0.217E-01]  d Energy = 0.3137885E-02 0.777E-05
 d Force =-0.5578059E-01[-0.937E-01,-0.179E-01]  d Ewald  =-0.5578821E-01 0.762E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.058939  see above
  kinetic energy EKIN   =         9.936379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.72 K)
  nose potential ES     =       -10.242516
  nose kinetic   EPS    =         0.011553
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353523 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5792
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        803.01        793.91

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0213: real time    6.5103


--------------------------------------- Iteration   3151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5842: real time    1.5844
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7600: real time    1.7972

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2974543E-02  (-0.8965177E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0635129 magnetization 

  free energy =  -0.461061913953E+03  energy without entropy=  -0.460794052128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0490: real time    1.0493
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2582

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9400583E-05  (-0.9388592E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0635138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7168
  0.7168

  free energy =  -0.461061923354E+03  energy without entropy=  -0.460794065591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9290: real time    0.9292
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0427: real time    1.0732

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6043729E-07  (-0.1555444E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0635138 magnetization 

  free energy =  -0.461061923414E+03  energy without entropy=  -0.460794062352E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.24363  -628.66858  -628.56207    -2.12841    -2.07461    -1.22408
  Hartree     4.88784     5.13955     3.59108    -0.08408    -1.07815    -0.36914
  E(xc)    -439.59518  -439.58852  -439.63552     0.02110     0.03360    -0.02616
  Local      22.20804    21.56483    24.86985     0.77084     2.91048     0.59167
  n-local   377.67090   377.67090   377.67090     0.00000     0.00000     0.00000
  augment    17.16746    17.16746    17.16746     0.00000     0.00000     0.00000
  Kinetic   621.09431   621.18522   622.74084    -0.21408    -0.75914     1.08576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.27825     6.55936     9.93104    -1.63464    -0.96781     0.05804
  in kB       3.54137     2.05964     3.11834    -0.51328    -0.30389     0.01823
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.98 kB
  Total+kin.     5.781       4.098       5.061      -0.518      -0.632       0.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06192341 eV

  energy  without entropy=     -460.79406235  energy(sigma->0) =     -460.92799288
 
 d Force = 0.2989593E-02[-0.154E-01, 0.214E-01]  d Energy = 0.2983976E-02 0.562E-05
 d Force =-0.5490466E-01[-0.924E-01,-0.175E-01]  d Ewald  =-0.5491228E-01 0.762E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2137


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.061923  see above
  kinetic energy EKIN   =         9.860256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.35 K)
  nose potential ES     =       -10.164872
  nose kinetic   EPS    =         0.013491
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353048 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5850
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        803.24        794.06

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0273: real time    6.4442


--------------------------------------- Iteration   3152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5652: real time    1.5655
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7413: real time    1.7786

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3219231E-02  (-0.9004979E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0636220 magnetization 

  free energy =  -0.461065142585E+03  energy without entropy=  -0.460796252675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1224
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0627: real time    1.0630
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2581: real time    1.2794

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7698115E-05  (-0.7679871E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0636282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.461065150283E+03  energy without entropy=  -0.460796258444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9336: real time    0.9338
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0597: real time    1.0756

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.4815411E-07  (-0.1384120E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0636282 magnetization 

  free energy =  -0.461065150331E+03  energy without entropy=  -0.460796260754E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.20834  -628.60912  -628.60391    -2.16346    -2.15610    -1.20679
  Hartree     4.90725     5.18278     3.58473    -0.11024    -1.04521    -0.37029
  E(xc)    -439.59726  -439.59098  -439.63724     0.02060     0.03047    -0.02644
  Local      22.16923    21.43767    24.89790     0.83532     2.75313     0.57402
  n-local   377.69410   377.69410   377.69410     0.00000     0.00000     0.00000
  augment    17.16845    17.16845    17.16845     0.00000     0.00000     0.00000
  Kinetic   621.08293   621.28341   622.69429    -0.19234    -0.70210     1.08100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.30487     6.65481     9.88682    -1.61010    -1.11981     0.05149
  in kB       3.54972     2.08961     3.10446    -0.50557    -0.35162     0.01617
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.97 kB
  Total+kin.     5.782       4.106       5.026      -0.515      -0.662       0.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06515033 eV

  energy  without entropy=     -460.79626075  energy(sigma->0) =     -460.93070554
 
 d Force = 0.3216777E-02[-0.150E-01, 0.215E-01]  d Energy = 0.3226917E-02-0.101E-04
 d Force =-0.5290132E-01[-0.899E-01,-0.159E-01]  d Ewald  =-0.5290871E-01 0.739E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2168


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.065150  see above
  kinetic energy EKIN   =         9.779883
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.86 K)
  nose potential ES     =       -10.082182
  nose kinetic   EPS    =         0.014888
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352561 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5692
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        802.46        794.02

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0560: real time    6.4403


--------------------------------------- Iteration   3153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4935: real time    1.4938
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6716: real time    1.7061

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.3859524E-02  (-0.1055386E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0637196 magnetization 

  free energy =  -0.461069009807E+03  energy without entropy=  -0.460799149946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2808

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5265879E-05  (-0.5281846E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0637261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7411
  0.7411

  free energy =  -0.461069015073E+03  energy without entropy=  -0.460799159511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8663: real time    0.8666
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9795: real time    1.0083

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.4926187E-07  (-0.9362885E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0637261 magnetization 

  free energy =  -0.461069015122E+03  energy without entropy=  -0.460799157027E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.18411  -628.54583  -628.64162    -2.19313    -2.22512    -1.19059
  Hartree     4.92426     5.22389     3.58139    -0.13723    -1.00869    -0.37147
  E(xc)    -439.59856  -439.59243  -439.63597     0.01996     0.02717    -0.02644
  Local      22.13869    21.31670    24.92006     0.89736     2.58206     0.56153
  n-local   377.71119   377.71119   377.71119     0.00000     0.00000     0.00000
  augment    17.16931    17.16931    17.16931     0.00000     0.00000     0.00000
  Kinetic   621.07399   621.37799   622.64116    -0.16709    -0.64177     1.06689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.32327     6.74933     9.83404    -1.58015    -1.26635     0.03990
  in kB       3.55550     2.11929     3.08788    -0.49616    -0.39763     0.01253
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.96 kB
  Total+kin.     5.779       4.114       4.989      -0.510      -0.688       0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06901512 eV

  energy  without entropy=     -460.79915703  energy(sigma->0) =     -460.93408607
 
 d Force = 0.3828922E-02[-0.142E-01, 0.219E-01]  d Energy = 0.3864791E-02-0.359E-04
 d Force =-0.4981745E-01[-0.864E-01,-0.132E-01]  d Ewald  =-0.4982501E-01 0.756E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.069015  see above
  kinetic energy EKIN   =         9.697739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.30 K)
  nose potential ES     =        -9.996431
  nose kinetic   EPS    =         0.015620
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352088 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3742: real time    0.5563
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        803.16        794.22

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8967: real time    6.2604


--------------------------------------- Iteration   3154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5639: real time    1.5643
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7396: real time    1.7805

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4918545E-02  (-0.9264951E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0637950 magnetization 

  free energy =  -0.461073933618E+03  energy without entropy=  -0.460803179223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0470: real time    1.0472
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2346: real time    1.2523

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8044996E-05  (-0.8018026E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5901
  0.5901

  free energy =  -0.461073941663E+03  energy without entropy=  -0.460803184803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9722: real time    0.9724
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0996: real time    1.1194

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4283402E-07  (-0.1380457E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638027 magnetization 

  free energy =  -0.461073941706E+03  energy without entropy=  -0.460803187924E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.17128  -628.47936  -628.67519    -2.21730    -2.28157    -1.17588
  Hartree     4.93819     5.26173     3.58147    -0.16492    -0.96891    -0.37265
  E(xc)    -439.59922  -439.59346  -439.63199     0.01919     0.02369    -0.02612
  Local      22.11743    21.20391    24.93610     0.95654     2.39916     0.55411
  n-local   377.73350   377.73350   377.73350     0.00000     0.00000     0.00000
  augment    17.16999    17.16999    17.16999     0.00000     0.00000     0.00000
  Kinetic   621.06721   621.46759   622.58207    -0.13871    -0.57895     1.04400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.34433     6.85240     9.78445    -1.54521    -1.40658     0.02345
  in kB       3.56212     2.15165     3.07231    -0.48519    -0.44167     0.00736
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.95 kB
  Total+kin.     5.775       4.125       4.953      -0.503      -0.712       0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07394171 eV

  energy  without entropy=     -460.80318792  energy(sigma->0) =     -460.93856481
 
 d Force = 0.4911171E-02[-0.129E-01, 0.228E-01]  d Energy = 0.4926584E-02-0.154E-04
 d Force =-0.4571111E-01[-0.819E-01,-0.955E-02]  d Ewald  =-0.4571849E-01 0.738E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2272


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.073942  see above
  kinetic energy EKIN   =         9.616360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.78 K)
  nose potential ES     =        -9.909645
  nose kinetic   EPS    =         0.015630
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351597 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3748: real time    0.5687
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        803.16        795.23

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0562: real time    6.4603


--------------------------------------- Iteration   3155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5702: real time    1.5704
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7459: real time    1.7848

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6381241E-02  (-0.8948674E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0638482 magnetization 

  free energy =  -0.461080322904E+03  energy without entropy=  -0.460808750433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7487421E-05  (-0.7478658E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0638547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  0.6229

  free energy =  -0.461080330391E+03  energy without entropy=  -0.460808761651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9416: real time    0.9418
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0707: real time    1.0888

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5164748E-07  (-0.1247964E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0638547 magnetization 

  free energy =  -0.461080330443E+03  energy without entropy=  -0.460808758917E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.17006  -628.41043  -628.70465    -2.23589    -2.32547    -1.16302
  Hartree     4.94929     5.29710     3.58402    -0.19312    -0.92622    -0.37371
  E(xc)    -439.59928  -439.59448  -439.62606     0.01832     0.02006    -0.02543
  Local      22.10538    21.09900    24.94729     1.01244     2.20641     0.55153
  n-local   377.75015   377.75015   377.75015     0.00000     0.00000     0.00000
  augment    17.17047    17.17047    17.17047     0.00000     0.00000     0.00000
  Kinetic   621.06190   621.55178   622.51743    -0.10765    -0.51460     1.01275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.35637     6.95209     9.72715    -1.50590    -1.53982     0.00212
  in kB       3.56589     2.18295     3.05432    -0.47285    -0.48350     0.00066
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.94 kB
  Total+kin.     5.768       4.137       4.916      -0.495      -0.734       0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08033044 eV

  energy  without entropy=     -460.80875892  energy(sigma->0) =     -460.94454468
 
 d Force = 0.6381006E-02[-0.113E-01, 0.241E-01]  d Energy = 0.6388737E-02-0.773E-05
 d Force =-0.4067422E-01[-0.764E-01,-0.491E-02]  d Ewald  =-0.4068125E-01 0.703E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.080330  see above
  kinetic energy EKIN   =         9.538110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.34 K)
  nose potential ES     =        -9.823831
  nose kinetic   EPS    =         0.014934
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351117 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.5620
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        803.05        796.88

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0643: real time    6.4240


--------------------------------------- Iteration   3156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5641: real time    1.5645
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7398: real time    1.7792

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.8182891E-02  (-0.8707922E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0638749 magnetization 

  free energy =  -0.461088513283E+03  energy without entropy=  -0.460816213280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2843

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7377615E-05  (-0.7355881E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0638837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6155
  0.6155

  free energy =  -0.461088520660E+03  energy without entropy=  -0.460816215211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1079
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9111: real time    0.9113
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0210: real time    1.0455

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.5072252E-07  (-0.1331643E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0638837 magnetization 

  free energy =  -0.461088520711E+03  energy without entropy=  -0.460816219273E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.18056  -628.33969  -628.73007    -2.24889    -2.35686    -1.15233
  Hartree     4.95709     5.32924     3.58932    -0.22167    -0.88103    -0.37466
  E(xc)    -439.59871  -439.59558  -439.61916     0.01737     0.01627    -0.02439
  Local      22.10304    21.00328    24.95373     1.06481     2.00586     0.55348
  n-local   377.75451   377.75451   377.75451     0.00000     0.00000     0.00000
  augment    17.17077    17.17077    17.17077     0.00000     0.00000     0.00000
  Kinetic   621.05793   621.62966   622.44771    -0.07441    -0.44959     0.97401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.35258     7.04070     9.65532    -1.46279    -1.66535    -0.02388
  in kB       3.56470     2.21078     3.03176    -0.45932    -0.52292    -0.00750
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.93 kB
  Total+kin.     5.755       4.146       4.875      -0.485      -0.753       0.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08852071 eV

  energy  without entropy=     -460.81621927  energy(sigma->0) =     -460.95236999
 
 d Force = 0.8178968E-02[-0.936E-02, 0.257E-01]  d Energy = 0.8190268E-02-0.113E-04
 d Force =-0.3482142E-01[-0.702E-01, 0.591E-03]  d Ewald  =-0.3482814E-01 0.671E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.088521  see above
  kinetic energy EKIN   =         9.465151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.08 K)
  nose potential ES     =        -9.740921
  nose kinetic   EPS    =         0.013616
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350674 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3760: real time    0.5695
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        803.32        797.19

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0102: real time    6.3872


--------------------------------------- Iteration   3157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5694: real time    1.5698
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7450: real time    1.7848

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1024642E-01  (-0.8442776E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0638875 magnetization 

  free energy =  -0.461098767080E+03  energy without entropy=  -0.460825825052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1192
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0686: real time    1.0690
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2580: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7693608E-05  (-0.7689090E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0638975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  0.7060

  free energy =  -0.461098774774E+03  energy without entropy=  -0.460825834706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9165: real time    0.9169
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0408: real time    1.0618

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7001063E-07  (-0.1363113E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0638975 magnetization 

  free energy =  -0.461098774844E+03  energy without entropy=  -0.460825832408E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.20271  -628.26781  -628.75150    -2.25636    -2.37585    -1.14410
  Hartree     4.96215     5.35881     3.59657    -0.25047    -0.83375    -0.37543
  E(xc)    -439.59744  -439.59661  -439.61223     0.01633     0.01236    -0.02303
  Local      22.10977    20.91645    24.95659     1.11348     1.79944     0.55962
  n-local   377.75788   377.75788   377.75788     0.00000     0.00000     0.00000
  augment    17.17094    17.17094    17.17094     0.00000     0.00000     0.00000
  Kinetic   621.05497   621.70113   622.37339    -0.03959    -0.38463     0.92856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.34406     7.12930     9.58016    -1.41661    -1.78244    -0.05438
  in kB       3.56203     2.23860     3.00816    -0.44481    -0.55968    -0.01708
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.91 kB
  Total+kin.     5.741       4.157       4.835      -0.473      -0.770       0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09877484 eV

  energy  without entropy=     -460.82583241  energy(sigma->0) =     -460.96230363
 
 d Force = 0.1026528E-01[-0.715E-02, 0.277E-01]  d Energy = 0.1025413E-01 0.111E-04
 d Force =-0.2829428E-01[-0.634E-01, 0.681E-02]  d Ewald  =-0.2830031E-01 0.603E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.098775  see above
  kinetic energy EKIN   =         9.399423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.04 K)
  nose potential ES     =        -9.662714
  nose kinetic   EPS    =         0.011815
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350251 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3747: real time    0.6811
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        803.59        796.41

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0258: real time    6.5444


--------------------------------------- Iteration   3158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1234
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5867: real time    1.5870
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7624: real time    1.8069

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1266599E-01  (-0.8960105E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0638863 magnetization 

  free energy =  -0.461111440759E+03  energy without entropy=  -0.460837951982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0977: real time    1.0980
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2885: real time    1.3102

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.8888062E-05  (-0.8850980E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0638886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5992
  0.5992

  free energy =  -0.461111449647E+03  energy without entropy=  -0.460837954943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9917: real time    0.9919
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1201: real time    1.1389

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4901358E-07  (-0.1566972E-06)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0638886 magnetization 

  free energy =  -0.461111449696E+03  energy without entropy=  -0.460837959110E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -624.23633  -628.19544  -628.76900    -2.25840    -2.38264    -1.13854
  Hartree     4.96374     5.38497     3.60619    -0.27942    -0.78472    -0.37597
  E(xc)    -439.59535  -439.59725  -439.60597     0.01518     0.00839    -0.02144
  Local      22.12618    20.83976    24.95563     1.15839     1.58904     0.56937
  n-local   377.75216   377.75216   377.75216     0.00000     0.00000     0.00000
  augment    17.17091    17.17091    17.17091     0.00000     0.00000     0.00000
  Kinetic   621.05264   621.76534   622.29507    -0.00383    -0.32046     0.87764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.32246     7.20895     9.49350    -1.36809    -1.89038    -0.08895
  in kB       3.55525     2.26361     2.98095    -0.42958    -0.59358    -0.02793
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.90 kB
  Total+kin.     5.724       4.168       4.794      -0.460      -0.784       0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11144970 eV

  energy  without entropy=     -460.83795911  energy(sigma->0) =     -460.97470440
 
 d Force = 0.1265597E-01[-0.457E-02, 0.299E-01]  d Energy = 0.1267485E-01-0.189E-04
 d Force =-0.2124215E-01[-0.561E-01, 0.136E-01]  d Ewald  =-0.2124790E-01 0.576E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2236


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.111450  see above
  kinetic energy EKIN   =         9.342663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.27 K)
  nose potential ES     =        -9.590834
  nose kinetic   EPS    =         0.009705
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349915 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3807: real time    0.6339
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        803.24        796.48

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1595: real time    6.6354


--------------------------------------- Iteration   3159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1297
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5849: real time    1.5857
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7607: real time    1.8106

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1529600E-01  (-0.8905071E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0638485 magnetization 

  free energy =  -0.461126745644E+03  energy without entropy=  -0.460852796085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1153: real time    0.2027
    SETDIJ:  cpu time    0.0260: real time    0.0272
     EDDAV:  cpu time    1.0487: real time    1.0491
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2566: real time    1.3470

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8927906E-05  (-0.8919630E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0638551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7195
  0.7195

  free energy =  -0.461126754572E+03  energy without entropy=  -0.460852808980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1185
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9080: real time    0.9083
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0363: real time    1.0566

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.8117058E-07  (-0.1392259E-06)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0638551 magnetization 

  free energy =  -0.461126754653E+03  energy without entropy=  -0.460852805811E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0614
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.28109  -628.12320  -628.78265    -2.25520    -2.37744    -1.13585
  Hartree     4.96256     5.40858     3.61724    -0.30841    -0.73431    -0.37616
  E(xc)    -439.59228  -439.59708  -439.60063     0.01390     0.00448    -0.01970
  Local      22.15139    20.77259    24.95199     1.19942     1.37654     0.58214
  n-local   377.74628   377.74628   377.74628     0.00000     0.00000     0.00000
  augment    17.17067    17.17067    17.17067     0.00000     0.00000     0.00000
  Kinetic   621.05040   621.82216   622.21340     0.03226    -0.25777     0.82221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.29645     7.28850     9.40480    -1.31802    -1.98851    -0.12736
  in kB       3.54708     2.28859     2.95310    -0.41386    -0.62439    -0.03999
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.88 kB
  Total+kin.     5.705       4.182       4.755      -0.446      -0.795       0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12675465 eV

  energy  without entropy=     -460.85280581  energy(sigma->0) =     -460.98978023
 
 d Force = 0.1533393E-01[-0.177E-02, 0.324E-01]  d Energy = 0.1530496E-01 0.290E-04
 d Force =-0.1382780E-01[-0.485E-01, 0.208E-01]  d Ewald  =-0.1383270E-01 0.490E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.126755  see above
  kinetic energy EKIN   =         9.296357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.83 K)
  nose potential ES     =        -9.526680
  nose kinetic   EPS    =         0.007481
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349597 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5880
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        802.85        796.80

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0444: real time    6.5284


--------------------------------------- Iteration   3160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1210
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5883: real time    1.5886
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7638: real time    1.8046

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1817463E-01  (-0.9894851E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0637927 magnetization 

  free energy =  -0.461144929202E+03  energy without entropy=  -0.460870614119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1151
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0747: real time    1.0751
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2668: real time    1.2855

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9997172E-05  (-0.9971174E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0637921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936

  free energy =  -0.461144939199E+03  energy without entropy=  -0.460870619643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8970: real time    0.8973
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0102: real time    1.0465

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.6080336E-07  (-0.1691234E-06)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0637921 magnetization 

  free energy =  -0.461144939260E+03  energy without entropy=  -0.460870623364E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.33653  -628.05171  -628.79246    -2.24698    -2.36053    -1.13610
  Hartree     4.95819     5.42865     3.63023    -0.33730    -0.68277    -0.37586
  E(xc)    -439.58809  -439.59566  -439.59608     0.01252     0.00071    -0.01788
  Local      22.18552    20.71618    24.94512     1.23655     1.16363     0.59709
  n-local   377.72872   377.72872   377.72872     0.00000     0.00000     0.00000
  augment    17.17016    17.17016    17.17016     0.00000     0.00000     0.00000
  Kinetic   621.04798   621.87093   622.12925     0.06802    -0.19717     0.76365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.25448     7.35578     9.30346    -1.26719    -2.07612    -0.16910
  in kB       3.53390     2.30971     2.92128    -0.39790    -0.65190    -0.05310
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.86 kB
  Total+kin.     5.683       4.195       4.715      -0.431      -0.804       0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14493926 eV

  energy  without entropy=     -460.87062336  energy(sigma->0) =     -461.00778131
 
 d Force = 0.1819604E-01[ 0.121E-02, 0.352E-01]  d Energy = 0.1818461E-01 0.114E-04
 d Force =-0.6235564E-02[-0.408E-01, 0.283E-01]  d Ewald  =-0.6239972E-02 0.441E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2465


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.144939  see above
  kinetic energy EKIN   =         9.261632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.75 K)
  nose potential ES     =        -9.471396
  nose kinetic   EPS    =         0.005333
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349370 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.6257
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        802.70        797.23

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0334: real time    6.5234


--------------------------------------- Iteration   3161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5779: real time    1.5782
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7542: real time    1.7945

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2106534E-01  (-0.1011600E-03)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0637078 magnetization 

  free energy =  -0.461166004539E+03  energy without entropy=  -0.460891406772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0511: real time    1.0513
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2664

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1031734E-04  (-0.1031242E-04)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0637067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  0.7192

  free energy =  -0.461166014856E+03  energy without entropy=  -0.460891418050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9305: real time    0.9307
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0568: real time    1.0721

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1054377E-06  (-0.1611019E-06)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0637067 magnetization 

  free energy =  -0.461166014961E+03  energy without entropy=  -0.460891415808E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.40208  -627.98153  -628.79842    -2.23404    -2.33222    -1.13934
  Hartree     4.95121     5.44622     3.64439    -0.36596    -0.63048    -0.37496
  E(xc)    -439.58269  -439.59269  -439.59184     0.01106    -0.00283    -0.01599
  Local      22.22772    20.66967    24.93572     1.26980     0.95199     0.61348
  n-local   377.70814   377.70814   377.70814     0.00000     0.00000     0.00000
  augment    17.16946    17.16946    17.16946     0.00000     0.00000     0.00000
  Kinetic   621.04484   621.91160   622.04375     0.10286    -0.13904     0.70291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.20511     7.41938     9.19970    -1.21627    -2.15259    -0.21390
  in kB       3.51840     2.32968     2.88870    -0.38191    -0.67591    -0.06716
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.85 kB
  Total+kin.     5.660       4.209       4.677      -0.416      -0.811       0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16601496 eV

  energy  without entropy=     -460.89141581  energy(sigma->0) =     -461.02871538
 
 d Force = 0.2109516E-01[ 0.411E-02, 0.381E-01]  d Energy = 0.2107570E-01 0.195E-04
 d Force = 0.1347533E-02[-0.331E-01, 0.358E-01]  d Ewald  = 0.1343784E-02 0.375E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.166015  see above
  kinetic energy EKIN   =         9.239213
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.06 K)
  nose potential ES     =        -9.425838
  nose kinetic   EPS    =         0.003427
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349213 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3829: real time    0.5943
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6405.23 KBytes
  max/ min on nodes  :        802.77        798.09

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0537: real time    6.4409


--------------------------------------- Iteration   3162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.5652: real time    1.5654
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7404: real time    1.7819

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2394095E-01  (-0.9855847E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0636048 magnetization 

  free energy =  -0.461189955805E+03  energy without entropy=  -0.460915160061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1142
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0513: real time    1.0518
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2332: real time    1.2602

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1167398E-04  (-0.1161474E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0636045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  0.6040

  free energy =  -0.461189967479E+03  energy without entropy=  -0.460915165065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1175
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9526: real time    0.9531
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0834: real time    1.0995

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7755898E-07  (-0.1973124E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0636045 magnetization 

  free energy =  -0.461189967557E+03  energy without entropy=  -0.460915169415E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.47707  -627.91322  -628.80049    -2.21670    -2.29285    -1.14551
  Hartree     4.94136     5.46041     3.66026    -0.39437    -0.57763    -0.37343
  E(xc)    -439.57611  -439.58811  -439.58734     0.00956    -0.00615    -0.01408
  Local      22.27785    20.63410    24.92299     1.29946     0.74306     0.63052
  n-local   377.68667   377.68667   377.68667     0.00000     0.00000     0.00000
  augment    17.16862    17.16862    17.16862     0.00000     0.00000     0.00000
  Kinetic   621.04089   621.94385   621.95795     0.13618    -0.08376     0.64134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.15072     7.48083     9.09717    -1.16587    -2.21733    -0.26117
  in kB       3.50132     2.34898     2.85651    -0.36608    -0.69624    -0.08201
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.84 kB
  Total+kin.     5.637       4.227       4.643      -0.400      -0.815       0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18996756 eV

  energy  without entropy=     -460.91516942  energy(sigma->0) =     -461.05256849
 
 d Force = 0.2395555E-01[ 0.703E-02, 0.409E-01]  d Energy = 0.2395260E-01 0.296E-05
 d Force = 0.8741334E-02[-0.257E-01, 0.432E-01]  d Ewald  = 0.8738596E-02 0.274E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.189968  see above
  kinetic energy EKIN   =         9.229482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.76 K)
  nose potential ES     =        -9.390560
  nose kinetic   EPS    =         0.001890
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349155 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3780: real time    0.6009
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        802.19        798.59

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0474: real time    6.4715


--------------------------------------- Iteration   3163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5466: real time    1.5470
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7213: real time    1.7587

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2678422E-01  (-0.8328964E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0634866 magnetization 

  free energy =  -0.461216751700E+03  energy without entropy=  -0.460941834153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0631: real time    1.0634
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2741

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6322465E-05  (-0.6316694E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0634819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146

  free energy =  -0.461216758022E+03  energy without entropy=  -0.460941841748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8906: real time    0.8908
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0194: real time    1.0356

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6029632E-07  (-0.1159035E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0634819 magnetization 

  free energy =  -0.461216758082E+03  energy without entropy=  -0.460941839544E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3361: real time    0.3363
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.56068  -627.84727  -628.79858    -2.19533    -2.24280    -1.15451
  Hartree     4.92930     5.47234     3.67695    -0.42244    -0.52463    -0.37119
  E(xc)    -439.56852  -439.58212  -439.58204     0.00804    -0.00927    -0.01215
  Local      22.33475    20.60833    24.90767     1.32569     0.53845     0.64747
  n-local   377.65002   377.65002   377.65002     0.00000     0.00000     0.00000
  augment    17.16762    17.16762    17.16762     0.00000     0.00000     0.00000
  Kinetic   621.03580   621.96768   621.87267     0.16749    -0.03165     0.57982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.07679     7.52511     8.98282    -1.11655    -2.26989    -0.31056
  in kB       3.47811     2.36288     2.82060    -0.35060    -0.71275    -0.09752
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.82 kB
  Total+kin.     5.609       4.242       4.609      -0.383      -0.816       0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21675808 eV

  energy  without entropy=     -460.94183954  energy(sigma->0) =     -461.07929881
 
 d Force = 0.2677884E-01[ 0.988E-02, 0.437E-01]  d Energy = 0.2679053E-01-0.117E-04
 d Force = 0.1575353E-01[-0.188E-01, 0.503E-01]  d Ewald  = 0.1575181E-01 0.173E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2153


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.216758  see above
  kinetic energy EKIN   =         9.232565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.85 K)
  nose potential ES     =        -9.365802
  nose kinetic   EPS    =         0.000801
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349195 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5939
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        802.97        798.36

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9919: real time    6.3914


--------------------------------------- Iteration   3164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5133: real time    1.5136
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6894: real time    1.7292

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2941258E-01  (-0.8609965E-04)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0633443 magnetization 

  free energy =  -0.461246170602E+03  energy without entropy=  -0.460971211044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0629: real time    1.0633
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2558: real time    1.2751

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6630462E-05  (-0.6600406E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0633403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6962
  0.6962

  free energy =  -0.461246177233E+03  energy without entropy=  -0.460971213275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1091
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8984: real time    0.8986
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0217: real time    1.0368

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2226852E-07  (-0.1226082E-06)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0633403 magnetization 

  free energy =  -0.461246177255E+03  energy without entropy=  -0.460971216563E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2956: real time    0.2959
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.65203  -627.78416  -628.79254    -2.17034    -2.18248    -1.16613
  Hartree     4.91489     5.48114     3.69517    -0.45011    -0.47164    -0.36799
  E(xc)    -439.56017  -439.57505  -439.57553     0.00651    -0.01224    -0.01024
  Local      22.39807    20.59323    24.88865     1.34873     0.33947     0.66336
  n-local   377.61424   377.61424   377.61424     0.00000     0.00000     0.00000
  augment    17.16649    17.16649    17.16649     0.00000     0.00000     0.00000
  Kinetic   621.02955   621.98283   621.78926     0.19634     0.01693     0.51941
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.99954     7.56723     8.87426    -1.06887    -2.30995    -0.36158
  in kB       3.45385     2.37611     2.78651    -0.33562    -0.72532    -0.11354
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.81 kB
  Total+kin.     5.582       4.259       4.579      -0.367      -0.814       0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24617726 eV

  energy  without entropy=     -460.97121656  energy(sigma->0) =     -461.10869691
 
 d Force = 0.2944059E-01[ 0.125E-01, 0.464E-01]  d Energy = 0.2941917E-01 0.214E-04
 d Force = 0.2220670E-01[-0.125E-01, 0.569E-01]  d Ewald  = 0.2220562E-01 0.108E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.246177  see above
  kinetic energy EKIN   =         9.248202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.34 K)
  nose potential ES     =        -9.351488
  nose kinetic   EPS    =         0.000181
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349282 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5980
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        803.28        798.52

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9518: real time    6.3600


--------------------------------------- Iteration   3165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.3505: real time    1.3507
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5261: real time    1.5652

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.3181556E-01  (-0.9179622E-04)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0631867 magnetization 

  free energy =  -0.461277992797E+03  energy without entropy=  -0.461003063813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0730: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2875

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3195859E-05  (-0.3194730E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0631773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  0.7701

  free energy =  -0.461277995993E+03  energy without entropy=  -0.461003066388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.2202
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8070: real time    0.8074
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9337: real time    1.0518

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1007311E-07  (-0.6239525E-07)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0631773 magnetization 

  free energy =  -0.461277996003E+03  energy without entropy=  -0.461003065301E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.75015  -627.72433  -628.78218    -2.14220    -2.11234    -1.18012
  Hartree     4.89862     5.48800     3.71413    -0.47730    -0.41890    -0.36388
  E(xc)    -439.55130  -439.56731  -439.56762     0.00497    -0.01511    -0.00838
  Local      22.46669    20.58738    24.86644     1.36881     0.14729     0.67767
  n-local   377.57964   377.57964   377.57964     0.00000     0.00000     0.00000
  augment    17.16520    17.16520    17.16520     0.00000     0.00000     0.00000
  Kinetic   621.02175   621.98964   621.70856     0.22244     0.06189     0.46084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.91896     7.60672     8.77267    -1.02329    -2.33717    -0.41386
  in kB       3.42855     2.38851     2.75461    -0.32131    -0.73387    -0.12995
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.80 kB
  Total+kin.     5.554       4.279       4.556      -0.350      -0.810       0.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27799600 eV

  energy  without entropy=     -461.00306530  energy(sigma->0) =     -461.14053065
 
 d Force = 0.3181238E-01[ 0.148E-01, 0.488E-01]  d Energy = 0.3181875E-01-0.637E-05
 d Force = 0.2792837E-01[-0.701E-02, 0.629E-01]  d Ewald  = 0.2792851E-01-0.141E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2409


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.277996  see above
  kinetic energy EKIN   =         9.275750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.19 K)
  nose potential ES     =        -9.347231
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349477 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.6120
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        802.85        798.01

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.7182: real time    6.2661


--------------------------------------- Iteration   3166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5968: real time    1.5973
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7722: real time    1.8105

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3375424E-01  (-0.1200173E-03)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0630064 magnetization 

  free energy =  -0.461311750231E+03  energy without entropy=  -0.461036924932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0606: real time    1.0609
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2427: real time    1.2708

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7080313E-05  (-0.7036061E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0630000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6421
  0.6421

  free energy =  -0.461311757311E+03  energy without entropy=  -0.461036927125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1223
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.9127: real time    0.9129
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0281: real time    1.0658

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3077139E-07  (-0.1355799E-06)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0630000 magnetization 

  free energy =  -0.461311757342E+03  energy without entropy=  -0.461036929943E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0706: real time    0.0706
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.85399  -627.66819  -628.76722    -2.11139    -2.03287    -1.19614
  Hartree     4.88090     5.49188     3.73445    -0.50398    -0.36658    -0.35870
  E(xc)    -439.54209  -439.55920  -439.55842     0.00345    -0.01786    -0.00665
  Local      22.53952    20.59175    24.83993     1.38631    -0.03712     0.68949
  n-local   377.53801   377.53801   377.53801     0.00000     0.00000     0.00000
  augment    17.16380    17.16380    17.16380     0.00000     0.00000     0.00000
  Kinetic   621.01275   621.98811   621.63172     0.24552     0.10320     0.40512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.82741     7.63467     8.67077    -0.98010    -2.35123    -0.46687
  in kB       3.39980     2.39728     2.72262    -0.30775    -0.73828    -0.14660
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.79 kB
  Total+kin.     5.525       4.298       4.535      -0.334      -0.803       0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31175734 eV

  energy  without entropy=     -461.03692994  energy(sigma->0) =     -461.17434364
 
 d Force = 0.3375362E-01[ 0.166E-01, 0.509E-01]  d Energy = 0.3376134E-01-0.772E-05
 d Force = 0.3274279E-01[-0.247E-02, 0.680E-01]  d Ewald  = 0.3274354E-01-0.743E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.311757  see above
  kinetic energy EKIN   =         9.314185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.39 K)
  nose potential ES     =        -9.352353
  nose kinetic   EPS    =         0.000183
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349742 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5936
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        802.93        797.62

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0421: real time    6.4699


--------------------------------------- Iteration   3167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5828: real time    1.5831
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7588: real time    1.8001

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3523735E-01  (-0.1341608E-03)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0628247 magnetization 

  free energy =  -0.461346994662E+03  energy without entropy=  -0.461072339811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1169
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0726: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2855

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7705193E-05  (-0.7714135E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0628129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7242
  0.7242

  free energy =  -0.461347002367E+03  energy without entropy=  -0.461072348050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1107
    SETDIJ:  cpu time    0.0265: real time    0.0281
     EDDAV:  cpu time    1.1001: real time    1.1007
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2229: real time    1.2410

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1115859E-06  (-0.1517911E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0628129 magnetization 

  free energy =  -0.461347002479E+03  energy without entropy=  -0.461072347316E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.96246  -627.61609  -628.74735    -2.07844    -1.94459    -1.21384
  Hartree     4.86166     5.49429     3.75562    -0.53010    -0.31483    -0.35241
  E(xc)    -439.53271  -439.55091  -439.54827     0.00198    -0.02045    -0.00508
  Local      22.61592    20.60434    24.80934     1.40153    -0.21288     0.69831
  n-local   377.49460   377.49460   377.49460     0.00000     0.00000     0.00000
  augment    17.16231    17.16231    17.16231     0.00000     0.00000     0.00000
  Kinetic   621.00258   621.97880   621.55953     0.26545     0.14089     0.35277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.73040     7.65583     8.57428    -0.93958    -2.35187    -0.52025
  in kB       3.36934     2.40393     2.69232    -0.29503    -0.73849    -0.16336
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.78 kB
  Total+kin.     5.494       4.318       4.519      -0.318      -0.794       0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34700248 eV

  energy  without entropy=     -461.07234732  energy(sigma->0) =     -461.20967490
 
 d Force = 0.3521359E-01[ 0.179E-01, 0.525E-01]  d Energy = 0.3524514E-01-0.315E-04
 d Force = 0.3651260E-01[ 0.960E-03, 0.721E-01]  d Ewald  = 0.3651439E-01-0.179E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.347002  see above
  kinetic energy EKIN   =         9.362193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.88 K)
  nose potential ES     =        -9.365904
  nose kinetic   EPS    =         0.000619
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350095 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3786: real time    0.5738
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        803.28        797.15

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2210: real time    6.6132


--------------------------------------- Iteration   3168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5318: real time    1.5335
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7075: real time    1.7476

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.3622824E-01  (-0.1237827E-03)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0626271 magnetization 

  free energy =  -0.461383230611E+03  energy without entropy=  -0.461108818396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2765

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5107195E-05  (-0.5059459E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0626127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.461383235718E+03  energy without entropy=  -0.461108821232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8399: real time    0.8402
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9655: real time    0.9811

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1721264E-07  (-0.1145784E-06)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0626127 magnetization 

  free energy =  -0.461383235701E+03  energy without entropy=  -0.461108822893E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.07444  -627.56837  -628.72221    -2.04389    -1.84806    -1.23277
  Hartree     4.84181     5.49380     3.77836    -0.55564    -0.26381    -0.34487
  E(xc)    -439.52328  -439.54244  -439.53766     0.00056    -0.02285    -0.00369
  Local      22.69422    20.62627    24.77343     1.41490    -0.37917     0.70343
  n-local   377.44814   377.44814   377.44814     0.00000     0.00000     0.00000
  augment    17.16071    17.16071    17.16071     0.00000     0.00000     0.00000
  Kinetic   620.99158   621.96180   621.49304     0.28220     0.17495     0.30450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.62724     7.66842     8.48233    -0.90186    -2.33894    -0.57341
  in kB       3.33695     2.40788     2.66345    -0.28318    -0.73442    -0.18005
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.77 kB
  Total+kin.     5.463       4.337       4.507      -0.302      -0.781       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38323570 eV

  energy  without entropy=     -461.10882289  energy(sigma->0) =     -461.24602930
 
 d Force = 0.3620822E-01[ 0.188E-01, 0.536E-01]  d Energy = 0.3623322E-01-0.250E-04
 d Force = 0.3910537E-01[ 0.317E-02, 0.750E-01]  d Ewald  = 0.3910813E-01-0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.383236  see above
  kinetic energy EKIN   =         9.418260
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.62 K)
  nose potential ES     =        -9.386700
  nose kinetic   EPS    =         0.001181
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350494 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3804: real time    0.6438
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        803.55        797.54

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9149: real time    6.3567


--------------------------------------- Iteration   3169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1313
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5424: real time    1.5426
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7187: real time    1.7698

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3663079E-01  (-0.1176297E-03)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0624163 magnetization 

  free energy =  -0.461419866509E+03  energy without entropy=  -0.461145763408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0610: real time    1.0614
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4376953E-05  (-0.4360294E-05)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0624007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.461419870886E+03  energy without entropy=  -0.461145768658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8419: real time    0.8421
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9675: real time    0.9813

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1069429E-07  (-0.8532166E-07)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0624007 magnetization 

  free energy =  -0.461419870896E+03  energy without entropy=  -0.461145767730E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3360: real time    0.3364
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.18879  -627.52530  -628.69136    -2.00832    -1.74386    -1.25248
  Hartree     4.82090     5.49228     3.80215    -0.58064    -0.21380    -0.33610
  E(xc)    -439.51394  -439.53368  -439.52707    -0.00080    -0.02501    -0.00243
  Local      22.77412    20.65501    24.73244     1.42687    -0.53518     0.70453
  n-local   377.40081   377.40081   377.40081     0.00000     0.00000     0.00000
  augment    17.15901    17.15901    17.15901     0.00000     0.00000     0.00000
  Kinetic   620.97985   621.93795   621.43272     0.29587     0.20566     0.26061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.52047     7.67459     8.39721    -0.86703    -2.31219    -0.62587
  in kB       3.30342     2.40982     2.63672    -0.27225    -0.72603    -0.19652
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.76 kB
  Total+kin.     5.430       4.356       4.500      -0.287      -0.766       0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41987090 eV

  energy  without entropy=     -461.14576773  energy(sigma->0) =     -461.28281931
 
 d Force = 0.3663312E-01[ 0.190E-01, 0.542E-01]  d Energy = 0.3663520E-01-0.208E-05
 d Force = 0.4042495E-01[ 0.407E-02, 0.768E-01]  d Ewald  = 0.4042863E-01-0.368E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.419871  see above
  kinetic energy EKIN   =         9.480574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.56 K)
  nose potential ES     =        -9.413357
  nose kinetic   EPS    =         0.001743
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350911 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3783: real time    0.6335
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        803.71        797.97

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9202: real time    6.3832


--------------------------------------- Iteration   3170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4482: real time    1.4486
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6244: real time    1.6656

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.3636781E-01  (-0.1162608E-03)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0621943 magnetization 

  free energy =  -0.461456238694E+03  energy without entropy=  -0.461182512165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1079: real time    0.1320
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0725: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2734: real time    1.2994

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3387524E-05  (-0.3338007E-05)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0621822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107

  free energy =  -0.461456242081E+03  energy without entropy=  -0.461182513741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8626: real time    0.8631
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9912: real time    1.0056

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1933768E-07  (-0.7246696E-07)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0621822 magnetization 

  free energy =  -0.461456242062E+03  energy without entropy=  -0.461182514729E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3346: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.30434  -627.48712  -628.65436    -1.97232    -1.63260    -1.27247
  Hartree     4.79986     5.48861     3.82767    -0.60500    -0.16478    -0.32604
  E(xc)    -439.50485  -439.52449  -439.51695    -0.00209    -0.02691    -0.00128
  Local      22.85385    20.69120    24.68521     1.43773    -0.68052     0.70121
  n-local   377.35358   377.35358   377.35358     0.00000     0.00000     0.00000
  augment    17.15726    17.15726    17.15726     0.00000     0.00000     0.00000
  Kinetic   620.96793   621.90810   621.37901     0.30658     0.23308     0.22156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41179     7.67564     8.31992    -0.83511    -2.27173    -0.67703
  in kB       3.26930     2.41015     2.61245    -0.26222    -0.71332    -0.21259
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.76 kB
  Total+kin.     5.397       4.374       4.498      -0.272      -0.749      -0.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45624206 eV

  energy  without entropy=     -461.18251473  energy(sigma->0) =     -461.31937840
 
 d Force = 0.3638612E-01[ 0.186E-01, 0.542E-01]  d Energy = 0.3637117E-01 0.150E-04
 d Force = 0.4038135E-01[ 0.357E-02, 0.772E-01]  d Ewald  = 0.4038558E-01-0.423E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2228


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.456242  see above
  kinetic energy EKIN   =         9.547049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.62 K)
  nose potential ES     =        -9.444337
  nose kinetic   EPS    =         0.002192
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351338 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5913
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        803.44        797.73

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8667: real time    6.3003


--------------------------------------- Iteration   3171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.3117: real time    1.3137
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4879: real time    1.5337

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.3542627E-01  (-0.1122948E-03)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0619776 magnetization 

  free energy =  -0.461491668353E+03  energy without entropy=  -0.461218379287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1247
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2776

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2950926E-05  (-0.2949415E-05)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0619633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  0.7692

  free energy =  -0.461491671304E+03  energy without entropy=  -0.461218382421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1164
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8001: real time    0.8003
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9286: real time    0.9457

 eigenvalue-minimisations  :   356
 total energy-change (2. order) :-0.1205171E-07  (-0.5641177E-07)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0619633 magnetization 

  free energy =  -0.461491671316E+03  energy without entropy=  -0.461218382189E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.41997  -627.45404  -628.61075    -1.93650    -1.51496    -1.29226
  Hartree     4.77857     5.48407     3.85442    -0.62869    -0.11695    -0.31468
  E(xc)    -439.49621  -439.51500  -439.50769    -0.00330    -0.02854    -0.00021
  Local      22.93281    20.73285    24.63182     1.44788    -0.81465     0.69331
  n-local   377.29345   377.29345   377.29345     0.00000     0.00000     0.00000
  augment    17.15549    17.15549    17.15549     0.00000     0.00000     0.00000
  Kinetic   620.95623   621.87302   621.33244     0.31461     0.25753     0.18733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28888     7.65835     8.23769    -0.80599    -2.21757    -0.72651
  in kB       3.23070     2.40472     2.58663    -0.25308    -0.69632    -0.22812
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.75 kB
  Total+kin.     5.358       4.388       4.496      -0.258      -0.728      -0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49167132 eV

  energy  without entropy=     -461.21838219  energy(sigma->0) =     -461.35502675
 
 d Force = 0.3543566E-01[ 0.174E-01, 0.535E-01]  d Energy = 0.3542925E-01 0.640E-05
 d Force = 0.3892088E-01[ 0.165E-02, 0.762E-01]  d Ewald  = 0.3892586E-01-0.498E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.491671  see above
  kinetic energy EKIN   =         9.615436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.75 K)
  nose potential ES     =        -9.478000
  nose kinetic   EPS    =         0.002449
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351786 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5818
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        803.36        797.93

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.6619: real time    6.0510


--------------------------------------- Iteration   3172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1184
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5884: real time    1.5887
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7647: real time    1.8018

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3379294E-01  (-0.1159493E-03)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0617582 magnetization 

  free energy =  -0.461525464243E+03  energy without entropy=  -0.461252672504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1068: real time    0.1586
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0634: real time    1.0639
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.3162

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9773004E-05  (-0.9737788E-05)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0617477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6066
  0.6066

  free energy =  -0.461525474016E+03  energy without entropy=  -0.461252681607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9326: real time    0.9328
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0588: real time    1.0778

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.9735277E-07  (-0.1770663E-06)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0617477 magnetization 

  free energy =  -0.461525474113E+03  energy without entropy=  -0.461252682403E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2941: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.53455  -627.42621  -628.56003    -1.90148    -1.39163    -1.31134
  Hartree     4.75786     5.47768     3.88346    -0.65179    -0.07040    -0.30203
  E(xc)    -439.48814  -439.50561  -439.49953    -0.00439    -0.02984     0.00076
  Local      23.00939    20.78048    24.57060     1.45784    -0.93727     0.68072
  n-local   377.24591   377.24591   377.24591     0.00000     0.00000     0.00000
  augment    17.15374    17.15374    17.15374     0.00000     0.00000     0.00000
  Kinetic   620.94526   621.83345   621.29365     0.32025     0.27913     0.15817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.17799     7.64796     8.17631    -0.77956    -2.15001    -0.77372
  in kB       3.19589     2.40146     2.56736    -0.24478    -0.67510    -0.24295
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.74 kB
  Total+kin.     5.322       4.404       4.501      -0.245      -0.705      -0.027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52547411 eV

  energy  without entropy=     -461.25268240  energy(sigma->0) =     -461.38907826
 
 d Force = 0.3377840E-01[ 0.155E-01, 0.520E-01]  d Energy = 0.3380280E-01-0.244E-04
 d Force = 0.3602830E-01[-0.172E-02, 0.738E-01]  d Ewald  = 0.3603369E-01-0.539E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.525474  see above
  kinetic energy EKIN   =         9.683400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.86 K)
  nose potential ES     =        -9.512659
  nose kinetic   EPS    =         0.002472
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352261 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5937
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        803.12        797.54

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0791: real time    6.5078


--------------------------------------- Iteration   3173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5827: real time    1.5835
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7580: real time    1.7952

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3143698E-01  (-0.1157224E-03)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0615573 magnetization 

  free energy =  -0.461556910994E+03  energy without entropy=  -0.461284669730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1121
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5567382E-05  (-0.5545887E-05)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0615450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374

  free energy =  -0.461556916561E+03  energy without entropy=  -0.461284675465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9979: real time    0.9984
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1163: real time    1.1392

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4085814E-07  (-0.9084154E-07)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0615450 magnetization 

  free energy =  -0.461556916602E+03  energy without entropy=  -0.461284675739E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.64701  -627.40375  -628.50176    -1.86787    -1.26334    -1.32922
  Hartree     4.73733     5.47090     3.91387    -0.67428    -0.02520    -0.28812
  E(xc)    -439.48067  -439.49704  -439.49257    -0.00535    -0.03079     0.00159
  Local      23.08332    20.83198    24.50210     1.46798    -1.04823     0.66355
  n-local   377.20087   377.20087   377.20087     0.00000     0.00000     0.00000
  augment    17.15211    17.15211    17.15211     0.00000     0.00000     0.00000
  Kinetic   620.93525   621.79037   621.26301     0.32384     0.29820     0.13378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06972     7.63395     8.12614    -0.75569    -2.06936    -0.81842
  in kB       3.16189     2.39706     2.55161    -0.23729    -0.64978    -0.25698
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.74 kB
  Total+kin.     5.286       4.419       4.511      -0.232      -0.680      -0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55691660 eV

  energy  without entropy=     -461.28467574  energy(sigma->0) =     -461.42079617
 
 d Force = 0.3142920E-01[ 0.129E-01, 0.499E-01]  d Energy = 0.3144249E-01-0.133E-04
 d Force = 0.3173277E-01[-0.647E-02, 0.699E-01]  d Ewald  = 0.3173863E-01-0.586E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1973


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.556917  see above
  kinetic energy EKIN   =         9.748583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.88 K)
  nose potential ES     =        -9.546636
  nose kinetic   EPS    =         0.002263
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352706 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5664
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        803.24        797.34

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1262: real time    6.4928


--------------------------------------- Iteration   3174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4292: real time    1.4295
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6050: real time    1.6418

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.2846931E-01  (-0.1153221E-03)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0613704 magnetization 

  free energy =  -0.461585385872E+03  energy without entropy=  -0.461313740564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0728: real time    1.0730
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2561: real time    1.2836

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3673935E-05  (-0.3635333E-05)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0613533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5686
  0.5686

  free energy =  -0.461585389546E+03  energy without entropy=  -0.461313744876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8180: real time    0.8181
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9428: real time    0.9585

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.6036771E-08  (-0.8236130E-07)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0613533 magnetization 

  free energy =  -0.461585389540E+03  energy without entropy=  -0.461313744924E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.75633  -627.38677  -628.43550    -1.83629    -1.13084    -1.34546
  Hartree     4.71800     5.46280     3.94687    -0.69606     0.01847    -0.27297
  E(xc)    -439.47381  -439.49009  -439.48673    -0.00621    -0.03139     0.00226
  Local      23.15277    20.88779    24.42452     1.47862    -1.14726     0.64196
  n-local   377.16013   377.16013   377.16013     0.00000     0.00000     0.00000
  augment    17.15058    17.15058    17.15058     0.00000     0.00000     0.00000
  Kinetic   620.92690   621.74466   621.24072     0.32579     0.31488     0.11414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96676     7.61762     8.08911    -0.73416    -1.97613    -0.86008
  in kB       3.12956     2.39193     2.53998    -0.23053    -0.62050    -0.27006
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.74 kB
  Total+kin.     5.249       4.432       4.525      -0.220      -0.652      -0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58538954 eV

  energy  without entropy=     -461.31374492  energy(sigma->0) =     -461.44956723
 
 d Force = 0.2846597E-01[ 0.983E-02, 0.471E-01]  d Energy = 0.2847294E-01-0.697E-05
 d Force = 0.2608394E-01[-0.126E-01, 0.647E-01]  d Ewald  = 0.2608983E-01-0.589E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2110


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.585390  see above
  kinetic energy EKIN   =         9.808736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.75 K)
  nose potential ES     =        -9.578323
  nose kinetic   EPS    =         0.001864
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353113 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5471
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        803.28        797.27

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.7884: real time    6.1449


--------------------------------------- Iteration   3175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5926: real time    1.5928
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7688: real time    1.8039

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2487779E-01  (-0.1251794E-03)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0611891 magnetization 

  free energy =  -0.461610267339E+03  energy without entropy=  -0.461339256159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1080
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0478: real time    1.0481
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2336: real time    1.2510

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1168438E-04  (-0.1166994E-04)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0611724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854

  free energy =  -0.461610279024E+03  energy without entropy=  -0.461339268648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9873: real time    0.9876
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1118: real time    1.1307

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1316371E-06  (-0.1823322E-06)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0611724 magnetization 

  free energy =  -0.461610279155E+03  energy without entropy=  -0.461339269610E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3367: real time    0.3371
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86155  -627.37533  -628.36089    -1.80733    -0.99491    -1.35965
  Hartree     4.69930     5.45445     3.98183    -0.71725     0.06071    -0.25672
  E(xc)    -439.46766  -439.48539  -439.48187    -0.00699    -0.03166     0.00276
  Local      23.21781    20.94620    24.33807     1.49029    -1.23459     0.61640
  n-local   377.12330   377.12330   377.12330     0.00000     0.00000     0.00000
  augment    17.14915    17.14915    17.14915     0.00000     0.00000     0.00000
  Kinetic   620.92036   621.69730   621.22676     0.32655     0.32943     0.09891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86921     7.59818     8.06485    -0.71473    -1.87102    -0.89831
  in kB       3.09893     2.38583     2.53236    -0.22442    -0.58750    -0.28207
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.73 kB
  Total+kin.     5.212       4.443       4.543      -0.208      -0.622      -0.061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.61027916 eV

  energy  without entropy=     -461.33926961  energy(sigma->0) =     -461.47477438
 
 d Force = 0.2488521E-01[ 0.601E-02, 0.438E-01]  d Energy = 0.2488962E-01-0.441E-05
 d Force = 0.1917312E-01[-0.199E-01, 0.582E-01]  d Ewald  = 0.1917924E-01-0.612E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.610279  see above
  kinetic energy EKIN   =         9.861696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.40 K)
  nose potential ES     =        -9.606237
  nose kinetic   EPS    =         0.001351
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353468 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6013
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        803.75        798.32

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1016: real time    6.5131


--------------------------------------- Iteration   3176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5957: real time    1.5960
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7717: real time    1.8105

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2065520E-01  (-0.1193493E-03)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0610223 magnetization 

  free energy =  -0.461630934222E+03  energy without entropy=  -0.461360587051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1200
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0836: real time    1.0842
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2741: real time    1.2977

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7367235E-05  (-0.7328251E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0610128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.461630941589E+03  energy without entropy=  -0.461360596591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9204: real time    0.9207
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0458: real time    1.0658

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3448758E-07  (-0.1244619E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0610128 magnetization 

  free energy =  -0.461630941624E+03  energy without entropy=  -0.461360595910E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.96181  -627.36948  -628.27763    -1.78157    -0.85636    -1.37145
  Hartree     4.68255     5.44506     4.01950    -0.73775     0.10131    -0.23950
  E(xc)    -439.46245  -439.48307  -439.47788    -0.00768    -0.03164     0.00309
  Local      23.27646    21.00741    24.24165     1.50329    -1.31009     0.58736
  n-local   377.08990   377.08990   377.08990     0.00000     0.00000     0.00000
  augment    17.14790    17.14790    17.14790     0.00000     0.00000     0.00000
  Kinetic   620.91636   621.64926   621.22120     0.32661     0.34198     0.08800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77742     7.57549     8.05315    -0.69709    -1.75481    -0.93251
  in kB       3.07011     2.37870     2.52869    -0.21889    -0.55101    -0.29281
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.73 kB
  Total+kin.     5.174       4.451       4.564      -0.197      -0.590      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63094162 eV

  energy  without entropy=     -461.36059591  energy(sigma->0) =     -461.49576877
 
 d Force = 0.2066399E-01[ 0.159E-02, 0.397E-01]  d Energy = 0.2066247E-01 0.152E-05
 d Force = 0.1113591E-01[-0.283E-01, 0.506E-01]  d Ewald  = 0.1114224E-01-0.633E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.630942  see above
  kinetic energy EKIN   =         9.905434
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.76 K)
  nose potential ES     =        -9.629070
  nose kinetic   EPS    =         0.000819
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353758 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5708
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        803.55        798.48

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0879: real time    6.4792


--------------------------------------- Iteration   3177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5407: real time    1.5410
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7158: real time    1.7587

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1599784E-01  (-0.1167477E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0608867 magnetization 

  free energy =  -0.461646939425E+03  energy without entropy=  -0.461377276083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0724: real time    1.0727
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2807

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5930453E-05  (-0.5900216E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0608740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5701
  0.5701

  free energy =  -0.461646945355E+03  energy without entropy=  -0.461377281786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1109
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.8789: real time    0.8791
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0045: real time    1.0202

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3870991E-07  (-0.1105672E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0608740 magnetization 

  free energy =  -0.461646945394E+03  energy without entropy=  -0.461377283113E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.05630  -627.36923  -628.18554    -1.75953    -0.71600    -1.38057
  Hartree     4.66692     5.43573     4.05928    -0.75755     0.14026    -0.22146
  E(xc)    -439.45858  -439.48270  -439.47480    -0.00826    -0.03140     0.00331
  Local      23.32919    21.06951    24.13572     1.51793    -1.37411     0.55547
  n-local   377.05837   377.05837   377.05837     0.00000     0.00000     0.00000
  augment    17.14679    17.14679    17.14679     0.00000     0.00000     0.00000
  Kinetic   620.91492   621.60170   621.22382     0.32646     0.35295     0.08095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.68983     7.54868     8.05215    -0.68095    -1.62831    -0.96229
  in kB       3.04260     2.37028     2.52837    -0.21382    -0.51129    -0.30216
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.73 kB
  Total+kin.     5.134       4.455       4.587      -0.187      -0.556      -0.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64694539 eV

  energy  without entropy=     -461.37728311  energy(sigma->0) =     -461.51211425
 
 d Force = 0.1595051E-01[-0.325E-02, 0.351E-01]  d Energy = 0.1600377E-01-0.533E-04
 d Force = 0.2140253E-02[-0.376E-01, 0.419E-01]  d Ewald  = 0.2146432E-02-0.618E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.646945  see above
  kinetic energy EKIN   =         9.938293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.78 K)
  nose potential ES     =        -9.645743
  nose kinetic   EPS    =         0.000365
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354031 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5623
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        803.83        798.63

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9771: real time    6.3453


--------------------------------------- Iteration   3178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6097: real time    1.6100
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7851: real time    1.8249

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1084842E-01  (-0.1260755E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0607721 magnetization 

  free energy =  -0.461657793772E+03  energy without entropy=  -0.461388823933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0727: real time    1.0730
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1270530E-04  (-0.1268234E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0607648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.461657806477E+03  energy without entropy=  -0.461388838641E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0113: real time    1.0118
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1327: real time    1.1539

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1429407E-06  (-0.2097924E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0607648 magnetization 

  free energy =  -0.461657806620E+03  energy without entropy=  -0.461388838122E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3357: real time    0.3360
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2279: real time    0.2292
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.14431  -627.37457  -628.08458    -1.74171    -0.57463    -1.38682
  Hartree     4.65341     5.42546     4.10225    -0.77677     0.17760    -0.20269
  E(xc)    -439.45646  -439.48334  -439.47281    -0.00871    -0.03099     0.00344
  Local      23.37463    21.13288    24.01907     1.53468    -1.42700     0.52122
  n-local   377.03074   377.03074   377.03074     0.00000     0.00000     0.00000
  augment    17.14591    17.14591    17.14591     0.00000     0.00000     0.00000
  Kinetic   620.91641   621.55586   621.23422     0.32661     0.36249     0.07770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60884     7.52144     8.06330    -0.66590    -1.49253    -0.98714
  in kB       3.01717     2.36173     2.53187    -0.20909    -0.46865    -0.30996
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.72 kB
  Total+kin.     5.093       4.457       4.613      -0.178      -0.520      -0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65780662 eV

  energy  without entropy=     -461.38883812  energy(sigma->0) =     -461.52332237
 
 d Force = 0.1084894E-01[-0.848E-02, 0.302E-01]  d Energy = 0.1086123E-01-0.123E-04
 d Force =-0.7629398E-02[-0.476E-01, 0.323E-01]  d Ewald  =-0.7623423E-02-0.597E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.3944


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.657807  see above
  kinetic energy EKIN   =         9.958997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.42 K)
  nose potential ES     =        -9.655447
  nose kinetic   EPS    =         0.000075
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354182 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.6086
    FEWALD:  cpu time    0.0237: real time    0.0253

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        804.22        798.59

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1617: real time    6.8296


--------------------------------------- Iteration   3179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1693
    SETDIJ:  cpu time    0.0264: real time    0.0381
     EDDAV:  cpu time    1.6068: real time    1.6220
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7829: real time    1.8990

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5502565E-02  (-0.1226009E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0606934 magnetization 

  free energy =  -0.461663309042E+03  energy without entropy=  -0.461395037503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2723

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9053843E-05  (-0.9041040E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0606832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.461663318096E+03  energy without entropy=  -0.461395046788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1149
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0199: real time    1.0201
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1474: real time    1.1636

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7357085E-07  (-0.1434611E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0606832 magnetization 

  free energy =  -0.461663318170E+03  energy without entropy=  -0.461395047752E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3353: real time    0.3358
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.22520  -627.38548  -627.97482    -1.72855    -0.43305    -1.39006
  Hartree     4.64143     5.41549     4.14732    -0.79528     0.21313    -0.18346
  E(xc)    -439.45634  -439.48387  -439.47213    -0.00903    -0.03045     0.00351
  Local      23.41323    21.19551    23.89286     1.55367    -1.46902     0.48544
  n-local   377.00786   377.00786   377.00786     0.00000     0.00000     0.00000
  augment    17.14521    17.14521    17.14521     0.00000     0.00000     0.00000
  Kinetic   620.92063   621.51280   621.25198     0.32739     0.37101     0.07771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53533     7.49603     8.08679    -0.65180    -1.34839    -1.00686
  in kB       2.99409     2.35375     2.53925    -0.20467    -0.42339    -0.31615
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.72 kB
  Total+kin.     5.051       4.456       4.641      -0.169      -0.483      -0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66331817 eV

  energy  without entropy=     -461.39504775  energy(sigma->0) =     -461.52918296
 
 d Force = 0.5482285E-02[-0.139E-01, 0.249E-01]  d Energy = 0.5511550E-02-0.293E-04
 d Force =-0.1796332E-01[-0.581E-01, 0.222E-01]  d Ewald  =-0.1795795E-01-0.536E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2413


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.663318  see above
  kinetic energy EKIN   =         9.966717
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.66 K)
  nose potential ES     =        -9.657670
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354265 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5684
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6403.40 KBytes
  max/ min on nodes  :        803.98        798.63

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1781: real time    6.7425


--------------------------------------- Iteration   3180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    1.5862: real time    1.5864
       DOS:  cpu time    0.0025: real time    0.0047
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8015

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1425629E-04  (-0.1167114E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0606347 magnetization 

  free energy =  -0.461663303840E+03  energy without entropy=  -0.461395722813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1100
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0720: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8706794E-05  (-0.8661368E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0606266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  0.5578

  free energy =  -0.461663312547E+03  energy without entropy=  -0.461395733687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9062: real time    0.9067
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0289: real time    1.0443

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5546781E-07  (-0.1604928E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0606266 magnetization 

  free energy =  -0.461663312602E+03  energy without entropy=  -0.461395732226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.29842  -627.40191  -627.85653    -1.72042    -0.29204    -1.39025
  Hartree     4.63180     5.40461     4.19582    -0.81314     0.24695    -0.16393
  E(xc)    -439.45813  -439.48348  -439.47282    -0.00926    -0.02984     0.00347
  Local      23.44396    21.25814    23.75587     1.57521    -1.50073     0.44880
  n-local   376.99437   376.99437   376.99437     0.00000     0.00000     0.00000
  augment    17.14470    17.14470    17.14470     0.00000     0.00000     0.00000
  Kinetic   620.92765   621.47352   621.27651     0.32919     0.37858     0.08084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.47444     7.47845     8.12642    -0.63841    -1.19709    -1.02108
  in kB       2.97497     2.34823     2.55169    -0.20046    -0.37588    -0.32062
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.71 kB
  Total+kin.     5.011       4.455       4.671      -0.161      -0.445      -0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66331260 eV

  energy  without entropy=     -461.39573223  energy(sigma->0) =     -461.52952241
 
 d Force =-0.1253441E-04[-0.194E-01, 0.194E-01]  d Energy =-0.5567597E-05-0.697E-05
 d Force =-0.2863131E-01[-0.689E-01, 0.116E-01]  d Ewald  =-0.2862667E-01-0.464E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2867


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.663313  see above
  kinetic energy EKIN   =         9.961116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.49 K)
  nose potential ES     =        -9.652221
  nose kinetic   EPS    =         0.000178
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354239 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3785: real time    0.5824
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.91        798.87

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0402: real time    6.5168


--------------------------------------- Iteration   3181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1226
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6134: real time    1.6137
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7897: real time    1.8321

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.5508618E-02  (-0.1180396E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0605930 magnetization 

  free energy =  -0.461657803929E+03  energy without entropy=  -0.461390900788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0726: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1237428E-04  (-0.1238079E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0605867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941

  free energy =  -0.461657816303E+03  energy without entropy=  -0.461390911216E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1080
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1108: real time    1.1110
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.2218: real time    1.2488

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1378157E-06  (-0.2026240E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0605867 magnetization 

  free energy =  -0.461657816441E+03  energy without entropy=  -0.461390913742E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.36349  -627.42385  -627.73013    -1.71763    -0.15236    -1.38741
  Hartree     4.62376     5.39383     4.24639    -0.83024     0.27900    -0.14433
  E(xc)    -439.46134  -439.48205  -439.47477    -0.00945    -0.02919     0.00335
  Local      23.46740    21.31939    23.60977     1.59943    -1.52262     0.41211
  n-local   376.98065   376.98065   376.98065     0.00000     0.00000     0.00000
  augment    17.14432    17.14432    17.14432     0.00000     0.00000     0.00000
  Kinetic   620.93720   621.43862   621.30703     0.33224     0.38551     0.08663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41701     7.45941     8.17177    -0.62565    -1.03966    -1.02965
  in kB       2.95693     2.34225     2.56593    -0.19645    -0.32645    -0.32331
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.71 kB
  Total+kin.     4.968       4.450       4.701      -0.154      -0.405      -0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65781644 eV

  energy  without entropy=     -461.39091374  energy(sigma->0) =     -461.52436509
 
 d Force =-0.5530514E-02[-0.249E-01, 0.139E-01]  d Energy =-0.5496161E-02-0.344E-04
 d Force =-0.3940181E-01[-0.797E-01, 0.870E-03]  d Ewald  =-0.3939736E-01-0.445E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2410


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.657816  see above
  kinetic energy EKIN   =         9.942330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.90 K)
  nose potential ES     =        -9.639239
  nose kinetic   EPS    =         0.000573
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354153 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5855
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        803.83        798.20

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2468: real time    6.6996


--------------------------------------- Iteration   3182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6152: real time    1.6155
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7911: real time    1.8333

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1104794E-01  (-0.1094953E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0605714 magnetization 

  free energy =  -0.461646768361E+03  energy without entropy=  -0.461380522787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9352695E-05  (-0.9307623E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0605713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5533
  0.5533

  free energy =  -0.461646777714E+03  energy without entropy=  -0.461380533580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1041
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0520: real time    1.0522
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1721: real time    1.1844

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5501033E-07  (-0.1650810E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0605713 magnetization 

  free energy =  -0.461646777769E+03  energy without entropy=  -0.461380532422E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.42000  -627.45126  -627.59619    -1.72042    -0.01472    -1.38165
  Hartree     4.61851     5.38218     4.30012    -0.84660     0.30917    -0.12491
  E(xc)    -439.46522  -439.48015  -439.47783    -0.00964    -0.02846     0.00314
  Local      23.48209    21.38013    23.45381     1.62642    -1.53508     0.37614
  n-local   376.97994   376.97994   376.97994     0.00000     0.00000     0.00000
  augment    17.14414    17.14414    17.14414     0.00000     0.00000     0.00000
  Kinetic   620.94949   621.40866   621.34322     0.33691     0.39187     0.09493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37746     7.45215     8.23572    -0.61333    -0.87722    -1.03235
  in kB       2.94452     2.33997     2.58601    -0.19259    -0.27545    -0.32416
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.70 kB
  Total+kin.     4.928       4.446       4.735      -0.148      -0.365      -0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64677777 eV

  energy  without entropy=     -461.38053242  energy(sigma->0) =     -461.51365510
 
 d Force =-0.1104779E-01[-0.305E-01, 0.841E-02]  d Energy =-0.1103867E-01-0.912E-05
 d Force =-0.5003253E-01[-0.903E-01,-0.981E-02]  d Ewald  =-0.5002875E-01-0.377E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.646778  see above
  kinetic energy EKIN   =         9.910878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.93 K)
  nose potential ES     =        -9.619188
  nose kinetic   EPS    =         0.001130
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353958 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.6031
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        803.87        798.40

    ORTHCH:  cpu time    0.1032: real time    0.1032
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2155: real time    6.6814


--------------------------------------- Iteration   3183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6065: real time    1.6069
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7830: real time    1.8206

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1646151E-01  (-0.1041927E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0605820 magnetization 

  free energy =  -0.461630316200E+03  energy without entropy=  -0.461364701517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2258: real time    0.2453
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0732: real time    1.0740
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3920: real time    1.4141

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1016932E-04  (-0.1013755E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0605828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6145

  free energy =  -0.461630326369E+03  energy without entropy=  -0.461364708994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1155
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    0.9854: real time    0.9871
       DOS:  cpu time    0.0024: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.1120: real time    1.1333

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8827237E-07  (-0.1880138E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0605828 magnetization 

  free energy =  -0.461630326457E+03  energy without entropy=  -0.461364711471E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3363: real time    0.3364
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.46759  -627.48409  -627.45547    -1.72894     0.12019    -1.37315
  Hartree     4.61504     5.37053     4.35583    -0.86215     0.33744    -0.10596
  E(xc)    -439.46911  -439.47888  -439.48195    -0.00983    -0.02761     0.00289
  Local      23.48898    21.43947    23.28959     1.65622    -1.53882     0.34172
  n-local   376.98494   376.98494   376.98494     0.00000     0.00000     0.00000
  augment    17.14420    17.14420    17.14420     0.00000     0.00000     0.00000
  Kinetic   620.96413   621.38383   621.38470     0.34319     0.39808     0.10532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34909     7.44851     8.31034    -0.60151    -0.71072    -1.02918
  in kB       2.93561     2.33883     2.60944    -0.18887    -0.22317    -0.32316
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.70 kB
  Total+kin.     4.890       4.439       4.769      -0.143      -0.324      -0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.63032646 eV

  energy  without entropy=     -461.36471147  energy(sigma->0) =     -461.49751896
 
 d Force =-0.1647355E-01[-0.359E-01, 0.292E-02]  d Energy =-0.1645131E-01-0.222E-04
 d Force =-0.6029271E-01[-0.100E+00,-0.202E-01]  d Ewald  =-0.6028973E-01-0.298E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2428


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.630326  see above
  kinetic energy EKIN   =         9.867711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.58 K)
  nose potential ES     =        -9.592843
  nose kinetic   EPS    =         0.001761
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353697 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5723
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        803.28        798.05

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2754: real time    6.7005


--------------------------------------- Iteration   3184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1236
    SETDIJ:  cpu time    0.0263: real time    0.0275
     EDDAV:  cpu time    1.6083: real time    1.6088
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7845: real time    1.8287

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2167136E-01  (-0.1030575E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0606125 magnetization 

  free energy =  -0.461608655012E+03  energy without entropy=  -0.461343633320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1201
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0835: real time    1.0837
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2745: real time    1.2998

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1111255E-04  (-0.1109553E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0606190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6780
  0.6780

  free energy =  -0.461608666125E+03  energy without entropy=  -0.461343646919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9692: real time    0.9694
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0948: real time    1.1101

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.9464884E-07  (-0.1902528E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0606190 magnetization 

  free energy =  -0.461608666219E+03  energy without entropy=  -0.461343645464E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.50598  -627.52232  -627.30889    -1.74326     0.25172    -1.36213
  Hartree     4.61409     5.35762     4.41464    -0.87686     0.36380    -0.08756
  E(xc)    -439.47270  -439.47925  -439.48736    -0.01000    -0.02659     0.00259
  Local      23.48734    21.49894    23.11650     1.68874    -1.53436     0.30926
  n-local   376.99285   376.99285   376.99285     0.00000     0.00000     0.00000
  augment    17.14449    17.14449    17.14449     0.00000     0.00000     0.00000
  Kinetic   620.98084   621.36411   621.43118     0.35133     0.40405     0.11784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32944     7.44494     8.39191    -0.59005    -0.54139    -1.02000
  in kB       2.92944     2.33771     2.63506    -0.18528    -0.17000    -0.32028
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.70 kB
  Total+kin.     4.852       4.430       4.804      -0.139      -0.282      -0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60866622 eV

  energy  without entropy=     -461.34364546  energy(sigma->0) =     -461.47615584
 
 d Force =-0.2167998E-01[-0.411E-01,-0.231E-02]  d Energy =-0.2166024E-01-0.197E-04
 d Force =-0.6995330E-01[-0.110E+00,-0.300E-01]  d Ewald  =-0.6995090E-01-0.240E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2445


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.608666  see above
  kinetic energy EKIN   =         9.814210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.92 K)
  nose potential ES     =        -9.561269
  nose kinetic   EPS    =         0.002360
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353365 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5833
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        803.32        798.59

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1324: real time    6.5824


--------------------------------------- Iteration   3185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5878: real time    1.5882
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7639: real time    1.8029

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2658746E-01  (-0.1025337E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0606776 magnetization 

  free energy =  -0.461582078661E+03  energy without entropy=  -0.461317611315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1146
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0833: real time    1.0835
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2705: real time    1.2942

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1110436E-04  (-0.1109399E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0606850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.461582089765E+03  energy without entropy=  -0.461317621479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0743: real time    1.0746
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2005: real time    1.2181

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8169718E-07  (-0.1730761E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0606850 magnetization 

  free energy =  -0.461582089847E+03  energy without entropy=  -0.461317623168E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.53496  -627.56592  -627.15752    -1.76334     0.37929    -1.34885
  Hartree     4.61491     5.34450     4.47497    -0.89067     0.38820    -0.07002
  E(xc)    -439.47609  -439.48175  -439.49453    -0.01013    -0.02541     0.00229
  Local      23.47805    21.55757    22.93688     1.72389    -1.52242     0.27949
  n-local   377.01474   377.01474   377.01474     0.00000     0.00000     0.00000
  augment    17.14502    17.14502    17.14502     0.00000     0.00000     0.00000
  Kinetic   620.99910   621.34961   621.48204     0.36123     0.41002     0.13211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32929     7.45227     8.49010    -0.57902    -0.37032    -1.00498
  in kB       2.92939     2.34001     2.66589    -0.18181    -0.11628    -0.31556
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.69 kB
  Total+kin.     4.819       4.422       4.841      -0.136      -0.240      -0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58208985 eV

  energy  without entropy=     -461.31762317  energy(sigma->0) =     -461.44985651
 
 d Force =-0.2657869E-01[-0.458E-01,-0.731E-02]  d Energy =-0.2657637E-01-0.231E-05
 d Force =-0.7881063E-01[-0.118E+00,-0.392E-01]  d Ewald  =-0.7880874E-01-0.189E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2220


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.582090  see above
  kinetic energy EKIN   =         9.752095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.99 K)
  nose potential ES     =        -9.525786
  nose kinetic   EPS    =         0.002823
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352958 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3763: real time    0.6334
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        803.20        798.36

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2265: real time    6.6908


--------------------------------------- Iteration   3186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5967: real time    1.5970
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7724: real time    1.8124

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3097968E-01  (-0.9882804E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0607598 magnetization 

  free energy =  -0.461551110084E+03  energy without entropy=  -0.461287145520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1131
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0714: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1278698E-04  (-0.1276520E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0607654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5786
  0.5786

  free energy =  -0.461551122871E+03  energy without entropy=  -0.461287161399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9972: real time    0.9974
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1233: real time    1.1439

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.9024507E-07  (-0.2148585E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0607654 magnetization 

  free energy =  -0.461551122962E+03  energy without entropy=  -0.461287159231E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2959
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.55432  -627.61487  -627.00254    -1.78907     0.50237    -1.33361
  Hartree     4.61815     5.32986     4.53795    -0.90347     0.41063    -0.05357
  E(xc)    -439.47978  -439.48622  -439.50396    -0.01017    -0.02412     0.00202
  Local      23.46076    21.61680    22.75038     1.76139    -1.50352     0.25300
  n-local   377.03848   377.03848   377.03848     0.00000     0.00000     0.00000
  augment    17.14569    17.14569    17.14569     0.00000     0.00000     0.00000
  Kinetic   621.01826   621.34021   621.53681     0.37293     0.41585     0.14810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33576     7.45845     8.59132    -0.56838    -0.19880    -0.98406
  in kB       2.93142     2.34195     2.69767    -0.17847    -0.06242    -0.30899
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.69 kB
  Total+kin.     4.788       4.412       4.878      -0.134      -0.198      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55112296 eV

  energy  without entropy=     -461.28715923  energy(sigma->0) =     -461.41914110
 
 d Force =-0.3102402E-01[-0.502E-01,-0.119E-01]  d Energy =-0.3096689E-01-0.571E-04
 d Force =-0.8667812E-01[-0.126E+00,-0.473E-01]  d Ewald  =-0.8667735E-01-0.766E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.551123  see above
  kinetic energy EKIN   =         9.683427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.86 K)
  nose potential ES     =        -9.487927
  nose kinetic   EPS    =         0.003063
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352560 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.7942
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        802.66        798.09

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1415: real time    6.7558


--------------------------------------- Iteration   3187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5817: real time    1.5820
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.7986

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3497548E-01  (-0.1020371E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608634 magnetization 

  free energy =  -0.461516147393E+03  energy without entropy=  -0.461252629303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1232
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0674: real time    1.0679
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1408298E-04  (-0.1407842E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.461516161476E+03  energy without entropy=  -0.461252641818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0420: real time    1.0422
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1730: real time    1.1898

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1216285E-06  (-0.2152693E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608732 magnetization 

  free energy =  -0.461516161598E+03  energy without entropy=  -0.461252643896E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0649
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.56392  -627.66917  -626.84525    -1.82023     0.62048    -1.31673
  Hartree     4.62308     5.31449     4.60186    -0.91511     0.43100    -0.03832
  E(xc)    -439.48439  -439.49200  -439.51586    -0.01009    -0.02280     0.00184
  Local      23.43664    21.67589    22.55974     1.80096    -1.47823     0.23026
  n-local   377.06644   377.06644   377.06644     0.00000     0.00000     0.00000
  augment    17.14658    17.14658    17.14658     0.00000     0.00000     0.00000
  Kinetic   621.03733   621.33601   621.59515     0.38624     0.42163     0.16551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35027     7.46675     8.69716    -0.55823    -0.02792    -0.95745
  in kB       2.93598     2.34455     2.73090    -0.17528    -0.00877    -0.30064
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.69 kB
  Total+kin.     4.758       4.400       4.914      -0.133      -0.156      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51616160 eV

  energy  without entropy=     -461.25264390  energy(sigma->0) =     -461.38440275
 
 d Force =-0.3497691E-01[-0.540E-01,-0.159E-01]  d Energy =-0.3496136E-01-0.156E-04
 d Force =-0.9339893E-01[-0.132E+00,-0.544E-01]  d Ewald  =-0.9339893E-01 0.329E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2275


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.516162  see above
  kinetic energy EKIN   =         9.610430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.59 K)
  nose potential ES     =        -9.449385
  nose kinetic   EPS    =         0.003027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352090 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.9326
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        802.15        798.09

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1858: real time    7.0448


--------------------------------------- Iteration   3188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1265
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.5921: real time    1.5926
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7688: real time    1.8157

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3831276E-01  (-0.8900130E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0610006 magnetization 

  free energy =  -0.461477848720E+03  energy without entropy=  -0.461214709845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2643: real time    1.2885

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1452672E-04  (-0.1449938E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0610034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5287
  0.5287

  free energy =  -0.461477863247E+03  energy without entropy=  -0.461214725582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1184
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0393: real time    1.0396
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1684: real time    1.1869

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1142175E-06  (-0.2455119E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0610034 magnetization 

  free energy =  -0.461477863361E+03  energy without entropy=  -0.461214724550E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2280
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.56359  -627.72883  -626.68706    -1.85651     0.73323    -1.29851
  Hartree     4.63043     5.29692     4.66803    -0.92564     0.44935    -0.02451
  E(xc)    -439.49053  -439.49839  -439.52980    -0.00992    -0.02148     0.00176
  Local      23.40528    21.73663    22.36460     1.84237    -1.44718     0.21166
  n-local   377.09538   377.09538   377.09538     0.00000     0.00000     0.00000
  augment    17.14764    17.14764    17.14764     0.00000     0.00000     0.00000
  Kinetic   621.05554   621.33707   621.65641     0.40129     0.42724     0.18444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36866     7.47494     8.80373    -0.54841     0.14116    -0.92517
  in kB       2.94176     2.34713     2.76437    -0.17220     0.04432    -0.29050
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.69 kB
  Total+kin.     4.731       4.388       4.950      -0.133      -0.114      -0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47786336 eV

  energy  without entropy=     -461.21472455  energy(sigma->0) =     -461.34629396
 
 d Force =-0.3827792E-01[-0.571E-01,-0.195E-01]  d Energy =-0.3829824E-01 0.203E-04
 d Force =-0.9884495E-01[-0.137E+00,-0.602E-01]  d Ewald  =-0.9884609E-01 0.114E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.477863  see above
  kinetic energy EKIN   =         9.535546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.26 K)
  nose potential ES     =        -9.411963
  nose kinetic   EPS    =         0.002710
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351570 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.7855
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6406.05 KBytes
  max/ min on nodes  :        802.54        798.40

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1989: real time    6.8088


--------------------------------------- Iteration   3189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6107: real time    1.6109
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0604: real time    0.0611
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7875: real time    1.8265

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4085722E-01  (-0.7313605E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0611428 magnetization 

  free energy =  -0.461437006022E+03  energy without entropy=  -0.461174174715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1224
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0613: real time    1.0618
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2538: real time    1.2786

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1183018E-04  (-0.1185774E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0611402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305

  free energy =  -0.461437017852E+03  energy without entropy=  -0.461174184813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0078: real time    1.0083
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1274: real time    1.1555

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1071812E-06  (-0.2007500E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0611402 magnetization 

  free energy =  -0.461437017960E+03  energy without entropy=  -0.461174186857E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.55326  -627.79389  -626.52941    -1.89750     0.84029    -1.27926
  Hartree     4.63944     5.27859     4.73438    -0.93489     0.46561    -0.01243
  E(xc)    -439.49846  -439.50488  -439.54471    -0.00966    -0.02017     0.00177
  Local      23.36788    21.79782    22.16810     1.88519    -1.41096     0.19768
  n-local   377.13875   377.13875   377.13875     0.00000     0.00000     0.00000
  augment    17.14873    17.14873    17.14873     0.00000     0.00000     0.00000
  Kinetic   621.07172   621.34317   621.71982     0.41772     0.43284     0.20447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40331     7.49679     8.92416    -0.53914     0.30761    -0.88776
  in kB       2.95263     2.35399     2.80218    -0.16929     0.09659    -0.27876
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.69 kB
  Total+kin.     4.709       4.379       4.988      -0.135      -0.073      -0.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43701796 eV

  energy  without entropy=     -461.17418686  energy(sigma->0) =     -461.30560241
 
 d Force =-0.4086870E-01[-0.595E-01,-0.222E-01]  d Energy =-0.4084540E-01-0.233E-04
 d Force =-0.1029184E+00[-0.141E+00,-0.647E-01]  d Ewald  =-0.1029205E+00 0.205E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2216


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.437018  see above
  kinetic energy EKIN   =         9.461275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.96 K)
  nose potential ES     =        -9.377507
  nose kinetic   EPS    =         0.002156
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351094 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.7798
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        802.81        798.12

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1669: real time    6.8421


--------------------------------------- Iteration   3190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1238
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5950: real time    1.5952
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7716: real time    1.8143

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4272808E-01  (-0.7240174E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0612762 magnetization 

  free energy =  -0.461394289774E+03  energy without entropy=  -0.461131684877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1184
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0732: real time    1.0734
       DOS:  cpu time    0.0025: real time    0.0057
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2888

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1120874E-04  (-0.1119819E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0612842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706

  free energy =  -0.461394300983E+03  energy without entropy=  -0.461131696835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1093
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0648: real time    1.0650
       DOS:  cpu time    0.0024: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.1841: real time    1.2056

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8381812E-07  (-0.1976599E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0612842 magnetization 

  free energy =  -0.461394301067E+03  energy without entropy=  -0.461131695649E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.53282  -627.86439  -626.37381    -1.94270     0.94137    -1.25925
  Hartree     4.65107     5.25730     4.80251    -0.94280     0.47980    -0.00192
  E(xc)    -439.50802  -439.51129  -439.55931    -0.00938    -0.01882     0.00184
  Local      23.32385    21.86222    21.96948     1.92898    -1.37012     0.18814
  n-local   377.17522   377.17522   377.17522     0.00000     0.00000     0.00000
  augment    17.14988    17.14988    17.14988     0.00000     0.00000     0.00000
  Kinetic   621.08520   621.35376   621.78533     0.43546     0.43818     0.22578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.43289     7.51121     9.03781    -0.53044     0.47041    -0.84542
  in kB       2.96192     2.35852     2.83787    -0.16656     0.14771    -0.26546
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.69 kB
  Total+kin.     4.687       4.368       5.025      -0.137      -0.032      -0.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39430107 eV

  energy  without entropy=     -461.13169565  energy(sigma->0) =     -461.26299836
 
 d Force =-0.4273582E-01[-0.611E-01,-0.243E-01]  d Energy =-0.4271689E-01-0.189E-04
 d Force =-0.1055481E+00[-0.143E+00,-0.678E-01]  d Ewald  =-0.1055510E+00 0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.394301  see above
  kinetic energy EKIN   =         9.390061
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.74 K)
  nose potential ES     =        -9.347851
  nose kinetic   EPS    =         0.001460
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350632 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.7131
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        803.05        797.85

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.2148: real time    6.7743


--------------------------------------- Iteration   3191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1309
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5358: real time    1.5361
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7113: real time    1.7624

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.4378123E-01  (-0.6750387E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614243 magnetization 

  free energy =  -0.461350519754E+03  energy without entropy=  -0.461088054332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1247
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0590: real time    1.0595
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2793

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7134184E-05  (-0.7141252E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  0.7640

  free energy =  -0.461350526888E+03  energy without entropy=  -0.461088060563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0308: real time    1.0313
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1554: real time    1.1751

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.4770300E-07  (-0.1504076E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0614312 magnetization 

  free energy =  -0.461350526936E+03  energy without entropy=  -0.461088061761E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.50222  -627.94036  -626.22173    -1.99152     1.03629    -1.23873
  Hartree     4.66397     5.23480     4.86987    -0.94917     0.49197     0.00688
  E(xc)    -439.51884  -439.51774  -439.57267    -0.00911    -0.01746     0.00188
  Local      23.27497    21.92862    21.77242     1.97318    -1.32535     0.18325
  n-local   377.21218   377.21218   377.21218     0.00000     0.00000     0.00000
  augment    17.15103    17.15103    17.15103     0.00000     0.00000     0.00000
  Kinetic   621.09462   621.36837   621.85212     0.45418     0.44327     0.24805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.46422     7.52541     9.15173    -0.52245     0.62873    -0.79866
  in kB       2.97176     2.36298     2.87364    -0.16405     0.19742    -0.25078
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.70 kB
  Total+kin.     4.669       4.357       5.061      -0.141       0.008      -0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35052694 eV

  energy  without entropy=     -461.08806176  energy(sigma->0) =     -461.21929435
 
 d Force =-0.4380344E-01[-0.620E-01,-0.256E-01]  d Energy =-0.4377413E-01-0.293E-04
 d Force =-0.1067017E+00[-0.144E+00,-0.693E-01]  d Ewald  =-0.1067056E+00 0.389E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.350527  see above
  kinetic energy EKIN   =         9.324307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.70 K)
  nose potential ES     =        -9.324752
  nose kinetic   EPS    =         0.000758
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350214 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.7038
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        803.01        797.81

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0983: real time    6.6564


--------------------------------------- Iteration   3192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5181: real time    1.5185
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6940: real time    1.7340

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4410957E-01  (-0.7531777E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0615674 magnetization 

  free energy =  -0.461306417317E+03  energy without entropy=  -0.461043998743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1415
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0714: real time    1.0718
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.3074

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5992575E-05  (-0.5999343E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0615794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7474
  0.7474

  free energy =  -0.461306423310E+03  energy without entropy=  -0.461044005537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8733: real time    0.8735
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0011: real time    1.0174

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2418210E-07  (-0.1085017E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0615794 magnetization 

  free energy =  -0.461306423334E+03  energy without entropy=  -0.461044004530E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.46142  -628.02185  -626.07466    -2.04332     1.12491    -1.21791
  Hartree     4.67950     5.20872     4.93843    -0.95402     0.50204     0.01384
  E(xc)    -439.53042  -439.52439  -439.58451    -0.00886    -0.01609     0.00187
  Local      23.21996    21.99999    21.57609     2.01731    -1.27695     0.18310
  n-local   377.25186   377.25186   377.25186     0.00000     0.00000     0.00000
  augment    17.15219    17.15219    17.15219     0.00000     0.00000     0.00000
  Kinetic   621.09992   621.38660   621.91954     0.47380     0.44788     0.27139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50010     7.54163     9.26743    -0.51508     0.78179    -0.74770
  in kB       2.98303     2.36807     2.90997    -0.16174     0.24548    -0.23478
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.70 kB
  Total+kin.     4.654       4.348       5.098      -0.146       0.046      -0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30642333 eV

  energy  without entropy=     -461.04400453  energy(sigma->0) =     -461.17521393
 
 d Force =-0.4410326E-01[-0.621E-01,-0.261E-01]  d Energy =-0.4410360E-01 0.338E-06
 d Force =-0.1063780E+00[-0.143E+00,-0.694E-01]  d Ewald  =-0.1063826E+00 0.458E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2135


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.306423  see above
  kinetic energy EKIN   =         9.266227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.90 K)
  nose potential ES     =        -9.309833
  nose kinetic   EPS    =         0.000215
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349815 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6194
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6405.94 KBytes
  max/ min on nodes  :        803.24        797.54

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9481: real time    6.4228


--------------------------------------- Iteration   3193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1220
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.3942: real time    1.3946
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5705: real time    1.6118

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.4366895E-01  (-0.7704073E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0617202 magnetization 

  free energy =  -0.461262754361E+03  energy without entropy=  -0.461000285086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0616: real time    1.0618
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2765

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2959805E-05  (-0.2955833E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0617275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  0.8048

  free energy =  -0.461262757321E+03  energy without entropy=  -0.461000287283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1253
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8545: real time    0.8547
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9842: real time    1.0089

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.2776005E-07  (-0.6627832E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0617275 magnetization 

  free energy =  -0.461262757293E+03  energy without entropy=  -0.461000287748E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.41040  -628.10890  -625.93403    -2.09731     1.20717    -1.19692
  Hartree     4.69633     5.18115     5.00543    -0.95711     0.50999     0.01885
  E(xc)    -439.54226  -439.53132  -439.59522    -0.00859    -0.01476     0.00182
  Local      23.16033    22.07462    21.38457     2.06062    -1.22542     0.18773
  n-local   377.29871   377.29871   377.29871     0.00000     0.00000     0.00000
  augment    17.15334    17.15334    17.15334     0.00000     0.00000     0.00000
  Kinetic   621.10032   621.40793   621.98685     0.49404     0.45175     0.29540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54488     7.56404     9.38815    -0.50835     0.92873    -0.69313
  in kB       2.99709     2.37511     2.94787    -0.15962     0.29162    -0.21764
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.71 kB
  Total+kin.     4.646       4.342       5.137      -0.153       0.084      -0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26275729 eV

  energy  without entropy=     -461.00028775  energy(sigma->0) =     -461.13152252
 
 d Force =-0.4368662E-01[-0.615E-01,-0.258E-01]  d Energy =-0.4366604E-01-0.206E-04
 d Force =-0.1046002E+00[-0.141E+00,-0.680E-01]  d Ewald  =-0.1046058E+00 0.569E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.262757  see above
  kinetic energy EKIN   =         9.217786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.39 K)
  nose potential ES     =        -9.304526
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349497 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5800
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        803.71        798.16

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.7904: real time    6.1940


--------------------------------------- Iteration   3194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1253
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.3354: real time    1.3356
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5110: real time    1.5559

 eigenvalue-minimisations  :   732
 total energy-change (2. order) : 0.4253209E-01  (-0.8011219E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618710 magnetization 

  free energy =  -0.461220225231E+03  energy without entropy=  -0.460957604182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1109
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0479: real time    1.0482
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2532

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3029210E-05  (-0.3024834E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7471
  0.7471

  free energy =  -0.461220228260E+03  energy without entropy=  -0.460957607523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8418: real time    0.8423
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9700: real time    0.9872

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1418084E-07  (-0.6333382E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0618777 magnetization 

  free energy =  -0.461220228246E+03  energy without entropy=  -0.460957607268E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.34916  -628.20154  -625.80120    -2.15268     1.28305    -1.17588
  Hartree     4.71591     5.14945     5.07288    -0.95847     0.51585     0.02196
  E(xc)    -439.55390  -439.53836  -439.60527    -0.00826    -0.01346     0.00173
  Local      23.09470    22.15580    21.19703     2.10244    -1.17121     0.19682
  n-local   377.33903   377.33903   377.33903     0.00000     0.00000     0.00000
  augment    17.15451    17.15451    17.15451     0.00000     0.00000     0.00000
  Kinetic   621.09605   621.43169   622.05313     0.51496     0.45473     0.32025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58564     7.57908     9.49860    -0.50201     1.06895    -0.63513
  in kB       3.00989     2.37983     2.98256    -0.15763     0.33565    -0.19943
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.72 kB
  Total+kin.     4.641       4.336       5.174      -0.160       0.120      -0.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22022825 eV

  energy  without entropy=     -460.95760727  energy(sigma->0) =     -461.08891776
 
 d Force =-0.4253201E-01[-0.602E-01,-0.249E-01]  d Energy =-0.4252905E-01-0.296E-05
 d Force =-0.1014115E+00[-0.138E+00,-0.652E-01]  d Ewald  =-0.1014177E+00 0.625E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2128


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.220228  see above
  kinetic energy EKIN   =         9.180752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.24 K)
  nose potential ES     =        -9.310028
  nose kinetic   EPS    =         0.000271
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349234 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5583
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.83        797.93

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.7042: real time    6.0798


--------------------------------------- Iteration   3195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.3697: real time    1.3699
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5468: real time    1.5828

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.4065161E-01  (-0.8439670E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0620234 magnetization 

  free energy =  -0.461179576652E+03  energy without entropy=  -0.460916701161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0494: real time    1.0496
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2425: real time    1.2623

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3325978E-05  (-0.3326899E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0620277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  0.7229

  free energy =  -0.461179579978E+03  energy without entropy=  -0.460916705782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.1168
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8107: real time    0.8111
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9286: real time    0.9555

 eigenvalue-minimisations  :   364
 total energy-change (2. order) : 0.1743683E-07  (-0.7251216E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0620277 magnetization 

  free energy =  -0.461179579960E+03  energy without entropy=  -0.460916705283E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.27775  -628.29981  -625.67746    -2.20850     1.35262    -1.15484
  Hartree     4.73680     5.11587     5.13795    -0.95795     0.51959     0.02313
  E(xc)    -439.56486  -439.54517  -439.61469    -0.00783    -0.01221     0.00164
  Local      23.02463    22.24166    21.01753     2.14200    -1.11475     0.21022
  n-local   377.37608   377.37608   377.37608     0.00000     0.00000     0.00000
  augment    17.15569    17.15569    17.15569     0.00000     0.00000     0.00000
  Kinetic   621.08640   621.45759   622.11755     0.53628     0.45665     0.34549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62550     7.59042     9.60116    -0.49601     1.20190    -0.57437
  in kB       3.02240     2.38339     3.01476    -0.15575     0.37739    -0.18035
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.73 kB
  Total+kin.     4.639       4.330       5.210      -0.168       0.154      -0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17957996 eV

  energy  without entropy=     -460.91670528  energy(sigma->0) =     -461.04814262
 
 d Force =-0.4063281E-01[-0.581E-01,-0.231E-01]  d Energy =-0.4064829E-01 0.155E-04
 d Force =-0.9688366E-01[-0.133E+00,-0.610E-01]  d Ewald  =-0.9689049E-01 0.682E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.179580  see above
  kinetic energy EKIN   =         9.156652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.49 K)
  nose potential ES     =        -9.327253
  nose kinetic   EPS    =         0.001147
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349034 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5839
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        804.38        797.34

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.7058: real time    6.0911


--------------------------------------- Iteration   3196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5265: real time    1.5270
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7020: real time    1.7408

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3798388E-01  (-0.8988228E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0621691 magnetization 

  free energy =  -0.461141596093E+03  energy without entropy=  -0.460878366009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0568: real time    1.0572
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4458443E-05  (-0.4472724E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0621671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  0.7605

  free energy =  -0.461141600551E+03  energy without entropy=  -0.460878370104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8717: real time    0.8721
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9986: real time    1.0161

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1628814E-07  (-0.8383615E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0621671 magnetization 

  free energy =  -0.461141600568E+03  energy without entropy=  -0.460878370615E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3362: real time    0.3365
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.19621  -628.40373  -625.56396    -2.26381     1.41596    -1.13378
  Hartree     4.76060     5.07784     5.20267    -0.95545     0.52129     0.02254
  E(xc)    -439.57471  -439.55137  -439.62286    -0.00732    -0.01094     0.00154
  Local      22.94845    22.33534    20.84505     2.17855    -1.05642     0.22741
  n-local   377.41005   377.41005   377.41005     0.00000     0.00000     0.00000
  augment    17.15679    17.15679    17.15679     0.00000     0.00000     0.00000
  Kinetic   621.07159   621.48475   622.17918     0.55801     0.45730     0.37115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66507     7.59818     9.69543    -0.49003     1.32718    -0.51114
  in kB       3.03483     2.38582     3.04436    -0.15387     0.41673    -0.16050
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.74 kB
  Total+kin.     4.642       4.326       5.244      -0.177       0.187      -0.062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14160057 eV

  energy  without entropy=     -460.87837061  energy(sigma->0) =     -461.00998559
 
 d Force =-0.3800675E-01[-0.553E-01,-0.207E-01]  d Energy =-0.3797939E-01-0.274E-04
 d Force =-0.9111034E-01[-0.127E+00,-0.555E-01]  d Ewald  =-0.9111779E-01 0.745E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.141601  see above
  kinetic energy EKIN   =         9.146736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.18 K)
  nose potential ES     =        -9.356795
  nose kinetic   EPS    =         0.002691
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348969 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5797
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        804.02        797.66

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.9483: real time    6.3266


--------------------------------------- Iteration   3197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5065: real time    1.5069
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6828: real time    1.7223

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3463838E-01  (-0.9109976E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0622944 magnetization 

  free energy =  -0.461106962167E+03  energy without entropy=  -0.460843276221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0495: real time    1.0497
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2383: real time    1.2571

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4503421E-05  (-0.4484509E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0622917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.461106966671E+03  energy without entropy=  -0.460843282066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8954: real time    0.8956
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0232: real time    1.0381

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2620254E-08  (-0.9311623E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0622917 magnetization 

  free energy =  -0.461106966673E+03  energy without entropy=  -0.460843280487E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.10463  -628.51333  -625.46172    -2.31755     1.47326    -1.11266
  Hartree     4.78609     5.03752     5.26420    -0.95080     0.52090     0.02009
  E(xc)    -439.58303  -439.55672  -439.62885    -0.00677    -0.00964     0.00143
  Local      22.86749    22.43503    20.68346     2.21127    -0.99661     0.24829
  n-local   377.44241   377.44241   377.44241     0.00000     0.00000     0.00000
  augment    17.15778    17.15778    17.15778     0.00000     0.00000     0.00000
  Kinetic   621.05111   621.51287   622.23726     0.57993     0.45650     0.39671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70571     7.60406     9.78305    -0.48392     1.44441    -0.44613
  in kB       3.04759     2.38767     3.07187    -0.15195     0.45354    -0.14009
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.75 kB
  Total+kin.     4.651       4.324       5.279      -0.186       0.219      -0.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10696667 eV

  energy  without entropy=     -460.84328049  energy(sigma->0) =     -460.97512358
 
 d Force =-0.3465910E-01[-0.518E-01,-0.175E-01]  d Energy =-0.3463389E-01-0.252E-04
 d Force =-0.8421708E-01[-0.120E+00,-0.488E-01]  d Ewald  =-0.8422488E-01 0.780E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.106967  see above
  kinetic energy EKIN   =         9.151973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.35 K)
  nose potential ES     =        -9.398900
  nose kinetic   EPS    =         0.004897
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348997 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5961
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        803.87        797.77

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9327: real time    6.3245


--------------------------------------- Iteration   3198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4639: real time    1.4642
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6403: real time    1.6822

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.3066814E-01  (-0.8996056E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0624006 magnetization 

  free energy =  -0.461076298531E+03  energy without entropy=  -0.460812061268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1201
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2740

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3523775E-05  (-0.3537921E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0623965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7392
  0.7392

  free energy =  -0.461076302055E+03  energy without entropy=  -0.460812065137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8468: real time    0.8471
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9647: real time    0.9909

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1145509E-07  (-0.6828316E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0623965 magnetization 

  free energy =  -0.461076302066E+03  energy without entropy=  -0.460812065739E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.00314  -628.62860  -625.37159    -2.36864     1.52472    -1.09140
  Hartree     4.81463     4.99258     5.32462    -0.94387     0.51843     0.01595
  E(xc)    -439.58945  -439.56115  -439.63206    -0.00626    -0.00830     0.00127
  Local      22.78027    22.54344    20.53154     2.23929    -0.93568     0.27233
  n-local   377.47560   377.47560   377.47560     0.00000     0.00000     0.00000
  augment    17.15862    17.15862    17.15862     0.00000     0.00000     0.00000
  Kinetic   621.02509   621.54136   622.29096     0.60209     0.45412     0.42213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75014     7.61036     9.86620    -0.47739     1.55330    -0.37971
  in kB       3.06154     2.38965     3.09798    -0.14990     0.48774    -0.11923
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.77 kB
  Total+kin.     4.666       4.325       5.313      -0.196       0.248      -0.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07630207 eV

  energy  without entropy=     -460.81206574  energy(sigma->0) =     -460.94418390
 
 d Force =-0.3069731E-01[-0.478E-01,-0.136E-01]  d Energy =-0.3066461E-01-0.327E-04
 d Force =-0.7634491E-01[-0.112E+00,-0.411E-01]  d Ewald  =-0.7635282E-01 0.792E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.076302  see above
  kinetic energy EKIN   =         9.172930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.00 K)
  nose potential ES     =        -9.453437
  nose kinetic   EPS    =         0.007676
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349133 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5524
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.71        797.58

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.8429: real time    6.2085


--------------------------------------- Iteration   3199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.3835: real time    1.3839
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5599: real time    1.6020

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.2623222E-01  (-0.8817369E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0624875 magnetization 

  free energy =  -0.461050069834E+03  energy without entropy=  -0.460785191774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1205
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2854

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3099715E-05  (-0.3074200E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0624855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.461050072933E+03  energy without entropy=  -0.460785200269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1249
    SETDIJ:  cpu time    0.0260: real time    0.0366
     EDDAV:  cpu time    0.8419: real time    0.8551
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9618: real time    1.0190

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1892658E-07  (-0.6983106E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0624855 magnetization 

  free energy =  -0.461050072914E+03  energy without entropy=  -0.460785196971E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.89188  -628.74951  -625.29426    -2.41596     1.57061    -1.06986
  Hartree     4.84524     4.94491     5.38133    -0.93463     0.51388     0.01020
  E(xc)    -439.59362  -439.56477  -439.63271    -0.00582    -0.00692     0.00104
  Local      22.68769    22.65893    20.39287     2.26185    -0.87399     0.29918
  n-local   377.50026   377.50026   377.50026     0.00000     0.00000     0.00000
  augment    17.15935    17.15935    17.15935     0.00000     0.00000     0.00000
  Kinetic   620.99375   621.56990   622.33944     0.62446     0.44997     0.44693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78929     7.60758     9.93479    -0.47010     1.65355    -0.31251
  in kB       3.07383     2.38878     3.11952    -0.14761     0.51921    -0.09813
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.78 kB
  Total+kin.     4.684       4.326       5.344      -0.207       0.276      -0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05007291 eV

  energy  without entropy=     -460.78519697  energy(sigma->0) =     -460.91763494
 
 d Force =-0.2624900E-01[-0.432E-01,-0.925E-02]  d Energy =-0.2622915E-01-0.199E-04
 d Force =-0.6765482E-01[-0.103E+00,-0.325E-01]  d Ewald  =-0.6766283E-01 0.802E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1948


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.050073  see above
  kinetic energy EKIN   =         9.209745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.14 K)
  nose potential ES     =        -9.519891
  nose kinetic   EPS    =         0.010860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349358 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5395
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        803.12        797.58

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.7541: real time    6.1593


--------------------------------------- Iteration   3200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5409: real time    1.5413
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7167: real time    1.7528

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2144709E-01  (-0.8564029E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0625695 magnetization 

  free energy =  -0.461028625839E+03  energy without entropy=  -0.460763031059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2491: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4065427E-05  (-0.4066333E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0625644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538

  free energy =  -0.461028629904E+03  energy without entropy=  -0.460763034306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8292: real time    0.8294
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9544: real time    0.9702

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1467652E-07  (-0.7343763E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0625644 magnetization 

  free energy =  -0.461028629919E+03  energy without entropy=  -0.460763035544E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.77110  -628.87598  -625.23022    -2.45834     1.61123    -1.04787
  Hartree     4.87905     4.89266     5.43599    -0.92291     0.50722     0.00299
  E(xc)    -439.59539  -439.56783  -439.63183    -0.00549    -0.00557     0.00071
  Local      22.58838    22.78359    20.26665     2.27798    -0.81183     0.32827
  n-local   377.51738   377.51738   377.51738     0.00000     0.00000     0.00000
  augment    17.16002    17.16002    17.16002     0.00000     0.00000     0.00000
  Kinetic   620.95756   621.59817   622.38187     0.64705     0.44401     0.47098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82440     7.59652     9.98836    -0.46171     1.74507    -0.24493
  in kB       3.08486     2.38530     3.13634    -0.14498     0.54795    -0.07691
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.80 kB
  Total+kin.     4.707       4.327       5.373      -0.217       0.301       0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02862992 eV

  energy  without entropy=     -460.76303554  energy(sigma->0) =     -460.89583273
 
 d Force =-0.2143421E-01[-0.384E-01,-0.442E-02]  d Energy =-0.2144300E-01 0.879E-05
 d Force =-0.5833991E-01[-0.935E-01,-0.231E-01]  d Ewald  =-0.5834773E-01 0.781E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.028630  see above
  kinetic energy EKIN   =         9.262114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.77 K)
  nose potential ES     =        -9.597351
  nose kinetic   EPS    =         0.014214
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349653 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3744: real time    0.5399
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        803.09        796.76

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.8998: real time    6.2316


--------------------------------------- Iteration   3201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5232: real time    1.5236
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6987: real time    1.7371

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1635367E-01  (-0.8014101E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626425 magnetization 

  free energy =  -0.461012276239E+03  energy without entropy=  -0.460745891730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1108
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0597: real time    1.0603
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4642613E-05  (-0.4636756E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.461012280882E+03  energy without entropy=  -0.460745901596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1063: real time    0.1236
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.8918: real time    0.8920
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0266: real time    1.0449

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.1524177E-07  (-0.9106210E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626335 magnetization 

  free energy =  -0.461012280897E+03  energy without entropy=  -0.460745898187E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.64105  -629.00789  -625.17976    -2.49462     1.64694    -1.02525
  Hartree     4.91549     4.83750     5.48642    -0.90870     0.49853    -0.00560
  E(xc)    -439.59479  -439.57053  -439.63084    -0.00527    -0.00424     0.00028
  Local      22.48265    22.91569    20.15596     2.28696    -0.74965     0.35916
  n-local   377.53018   377.53018   377.53018     0.00000     0.00000     0.00000
  augment    17.16062    17.16062    17.16062     0.00000     0.00000     0.00000
  Kinetic   620.91708   621.62615   622.41722     0.66987     0.43613     0.49371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.85869     7.58024    10.02831    -0.45176     1.82771    -0.17769
  in kB       3.09562     2.38019     3.14888    -0.14185     0.57390    -0.05580
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.82 kB
  Total+kin.     4.735       4.329       5.399      -0.227       0.325       0.025


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01228090 eV

  energy  without entropy=     -460.74589819  energy(sigma->0) =     -460.87908954
 
 d Force =-0.1633074E-01[-0.333E-01, 0.671E-03]  d Energy =-0.1634902E-01 0.183E-04
 d Force =-0.4859792E-01[-0.839E-01,-0.133E-01]  d Ewald  =-0.4860510E-01 0.718E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.012281  see above
  kinetic energy EKIN   =         9.329324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.86 K)
  nose potential ES     =        -9.684526
  nose kinetic   EPS    =         0.017450
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350033 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5682
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        803.36        797.38

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.9607: real time    6.3406


--------------------------------------- Iteration   3202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5377: real time    1.5381
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7143: real time    1.7534

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1101757E-01  (-0.7824934E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0627006 magnetization 

  free energy =  -0.461001263314E+03  energy without entropy=  -0.460734038811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4375132E-05  (-0.4369473E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370

  free energy =  -0.461001267689E+03  energy without entropy=  -0.460734041348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8638: real time    0.8640
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9765: real time    1.0063

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1668241E-07  (-0.8182453E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0626865 magnetization 

  free energy =  -0.461001267706E+03  energy without entropy=  -0.460734044014E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.50206  -629.14505  -625.14293    -2.52361     1.67812    -1.00178
  Hartree     4.95574     4.77760     5.53432    -0.89192     0.48786    -0.01534
  E(xc)    -439.59220  -439.57286  -439.63096    -0.00516    -0.00295    -0.00024
  Local      22.36913    23.05706    20.05971     2.28797    -0.68785     0.39121
  n-local   377.54192   377.54192   377.54192     0.00000     0.00000     0.00000
  augment    17.16112    17.16112    17.16112     0.00000     0.00000     0.00000
  Kinetic   620.87295   621.65354   622.44470     0.69292     0.42638     0.51490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.89510     7.56182    10.05638    -0.43980     1.90157    -0.11124
  in kB       3.10706     2.37441     3.15770    -0.13810     0.59709    -0.03493
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.84 kB
  Total+kin.     4.769       4.333       5.422      -0.237       0.347       0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00126771 eV

  energy  without entropy=     -460.73404401  energy(sigma->0) =     -460.86765586
 
 d Force =-0.1098801E-01[-0.280E-01, 0.604E-02]  d Energy =-0.1101319E-01 0.252E-04
 d Force =-0.3864649E-01[-0.741E-01,-0.323E-02]  d Ewald  =-0.3865303E-01 0.654E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.001268  see above
  kinetic energy EKIN   =         9.410275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.37 K)
  nose potential ES     =        -9.779757
  nose kinetic   EPS    =         0.020256
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350493 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3807: real time    0.5847
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        804.10        797.50

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.9260: real time    6.3279


--------------------------------------- Iteration   3203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5057: real time    1.5060
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6813: real time    1.7215

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.5453577E-02  (-0.8784299E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627282 magnetization 

  free energy =  -0.460995814112E+03  energy without entropy=  -0.460727704617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0494: real time    1.0496
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2609

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5115939E-05  (-0.5115098E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  0.6827

  free energy =  -0.460995819228E+03  energy without entropy=  -0.460727715649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8868: real time    0.8870
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0139: real time    1.0316

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4019103E-07  (-0.9870022E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627112 magnetization 

  free energy =  -0.460995819268E+03  energy without entropy=  -0.460727711682E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.35452  -629.28723  -625.11958    -2.54416     1.70519    -0.97725
  Hartree     4.99903     4.71512     5.57734    -0.87253     0.47516    -0.02611
  E(xc)    -439.58821  -439.57451  -439.63262    -0.00516    -0.00167    -0.00079
  Local      22.24846    23.20515    19.98077     2.28034    -0.62673     0.42390
  n-local   377.55174   377.55174   377.55174     0.00000     0.00000     0.00000
  augment    17.16137    17.16137    17.16137     0.00000     0.00000     0.00000
  Kinetic   620.82540   621.68068   622.46321     0.71615     0.41481     0.53397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93178     7.54082    10.07074    -0.42536     1.96676    -0.04627
  in kB       3.11857     2.36782     3.16221    -0.13356     0.61756    -0.01453
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.86 kB
  Total+kin.     4.808       4.339       5.442      -0.246       0.367       0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99581927 eV

  energy  without entropy=     -460.72771168  energy(sigma->0) =     -460.86176547
 
 d Force =-0.5437899E-02[-0.224E-01, 0.116E-01]  d Energy =-0.5448438E-02 0.105E-04
 d Force =-0.2870330E-01[-0.643E-01, 0.693E-02]  d Ewald  =-0.2870876E-01 0.546E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.995819  see above
  kinetic energy EKIN   =         9.503487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.27 K)
  nose potential ES     =        -9.881046
  nose kinetic   EPS    =         0.022333
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351046 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3786: real time    0.5681
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        804.06        796.88

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.9178: real time    6.3010


--------------------------------------- Iteration   3204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1208
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5861: real time    1.5863
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7613: real time    1.8027

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1217670E-03  (-0.9650478E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627172 magnetization 

  free energy =  -0.460995940995E+03  energy without entropy=  -0.460726924774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0485: real time    1.0487
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2358: real time    1.2586

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8702033E-05  (-0.8696807E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.6334

  free energy =  -0.460995949697E+03  energy without entropy=  -0.460726932326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1203
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9173: real time    0.9177
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0359: real time    1.0680

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.9424639E-07  (-0.1533481E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0627039 magnetization 

  free energy =  -0.460995949791E+03  energy without entropy=  -0.460726935038E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.19892  -629.43409  -625.10930    -2.55514     1.72859    -0.95143
  Hartree     5.04665     4.64793     5.61762    -0.85047     0.46054    -0.03768
  E(xc)    -439.58357  -439.57481  -439.63529    -0.00525    -0.00043    -0.00132
  Local      22.11925    23.36179    19.91711     2.26339    -0.56679     0.45657
  n-local   377.55382   377.55382   377.55382     0.00000     0.00000     0.00000
  augment    17.16135    17.16135    17.16135     0.00000     0.00000     0.00000
  Kinetic   620.77518   621.70765   622.47213     0.73946     0.40156     0.55061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96226     7.51215    10.06595    -0.40801     2.02346     0.01675
  in kB       3.12815     2.35881     3.16070    -0.12811     0.63536     0.00526
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.88 kB
  Total+kin.     4.850       4.344       5.456      -0.253       0.386       0.087


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99594979 eV

  energy  without entropy=     -460.72693504  energy(sigma->0) =     -460.86144241
 
 d Force = 0.1741692E-03[-0.170E-01, 0.173E-01]  d Energy = 0.1305231E-03 0.436E-04
 d Force =-0.1900770E-01[-0.549E-01, 0.169E-01]  d Ewald  =-0.1901206E-01 0.436E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.995950  see above
  kinetic energy EKIN   =         9.606989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.48 K)
  nose potential ES     =        -9.986093
  nose kinetic   EPS    =         0.023423
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351631 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.5477
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        804.45        797.34

    ORTHCH:  cpu time    0.1026: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0208: real time    6.3885


--------------------------------------- Iteration   3205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5910: real time    1.5912
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7665: real time    1.8030

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5604608E-02  (-0.8935662E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626762 magnetization 

  free energy =  -0.461001554305E+03  energy without entropy=  -0.460731617286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0732: real time    1.0735
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2652: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8155541E-05  (-0.8139175E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  0.6108

  free energy =  -0.461001562461E+03  energy without entropy=  -0.460731633207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1072
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0505: real time    1.0507
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1761: real time    1.1876

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8635925E-07  (-0.1563192E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626652 magnetization 

  free energy =  -0.461001562547E+03  energy without entropy=  -0.460731628748E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2941: real time    0.2943
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.03582  -629.58521  -625.11149    -2.55548     1.74879    -0.92412
  Hartree     5.09778     4.57859     5.65243    -0.82570     0.44402    -0.04991
  E(xc)    -439.57885  -439.57321  -439.63781    -0.00544     0.00071    -0.00172
  Local      21.98225    23.52389    19.87153     2.23657    -0.50842     0.48870
  n-local   377.55114   377.55114   377.55114     0.00000     0.00000     0.00000
  augment    17.16106    17.16106    17.16106     0.00000     0.00000     0.00000
  Kinetic   620.72279   621.73493   622.47078     0.76277     0.38677     0.56420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98885     7.47971    10.04615    -0.38728     2.07188     0.07715
  in kB       3.13650     2.34862     3.15449    -0.12161     0.65057     0.02423
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.90 kB
  Total+kin.     4.895       4.349       5.466      -0.260       0.403       0.109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00156255 eV

  energy  without entropy=     -460.73162875  energy(sigma->0) =     -460.86659565
 
 d Force = 0.5624700E-02[-0.117E-01, 0.229E-01]  d Energy = 0.5612756E-02 0.119E-04
 d Force =-0.9785706E-02[-0.461E-01, 0.265E-01]  d Ewald  =-0.9788652E-02 0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2115


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.001563  see above
  kinetic energy EKIN   =         9.718255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.94 K)
  nose potential ES     =       -10.092344
  nose kinetic   EPS    =         0.023352
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352300 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.5728
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        804.10        796.80

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.2033: real time    6.5747


--------------------------------------- Iteration   3206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1197
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.4594: real time    1.4597
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6351: real time    1.6747

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1073643E-01  (-0.8578151E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0626205 magnetization 

  free energy =  -0.461012298891E+03  energy without entropy=  -0.460741454057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0475: real time    1.0481
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2589

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4503189E-05  (-0.4474493E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0626065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815

  free energy =  -0.461012303394E+03  energy without entropy=  -0.460741456423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1362
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8460: real time    0.8464
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    1.0107

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1876924E-07  (-0.8757988E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0626065 magnetization 

  free energy =  -0.461012303413E+03  energy without entropy=  -0.460741460170E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86590  -629.74004  -625.12533    -2.54419     1.76628    -0.89513
  Hartree     5.15376     4.50498     5.68406    -0.79818     0.42568    -0.06259
  E(xc)    -439.57430  -439.56950  -439.63879    -0.00577     0.00175    -0.00193
  Local      21.83595    23.69314    19.84135     2.19935    -0.45207     0.51967
  n-local   377.54434   377.54434   377.54434     0.00000     0.00000     0.00000
  augment    17.16060    17.16060    17.16060     0.00000     0.00000     0.00000
  Kinetic   620.66945   621.76274   622.45896     0.78594     0.37072     0.57449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01241     7.44476    10.01369    -0.36285     2.11237     0.13451
  in kB       3.14389     2.33765     3.14429    -0.11393     0.66328     0.04224
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.92 kB
  Total+kin.     4.942       4.354       5.472      -0.265       0.418       0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01230341 eV

  energy  without entropy=     -460.74146017  energy(sigma->0) =     -460.87688179
 
 d Force = 0.1075499E-01[-0.674E-02, 0.283E-01]  d Energy = 0.1074087E-01 0.141E-04
 d Force =-0.1259921E-02[-0.380E-01, 0.355E-01]  d Ewald  =-0.1261181E-02 0.126E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2209


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.012303  see above
  kinetic energy EKIN   =         9.834300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.55 K)
  nose potential ES     =       -10.197054
  nose kinetic   EPS    =         0.022057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353000 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3778: real time    0.5820
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.95        795.62

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.8192: real time    6.2680


--------------------------------------- Iteration   3207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1316
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4826: real time    1.4828
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6602: real time    1.7109

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1542111E-01  (-0.9307879E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0625535 magnetization 

  free energy =  -0.461027724503E+03  energy without entropy=  -0.460755990793E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0614: real time    1.0721
       DOS:  cpu time    0.0024: real time    0.0068
    CHARGE:  cpu time    0.0600: real time    0.0617
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2450: real time    1.2998

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4715996E-05  (-0.4699188E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0625343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6970
  0.6970

  free energy =  -0.461027729219E+03  energy without entropy=  -0.460756004432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.2013
    SETDIJ:  cpu time    0.0262: real time    0.0286
     EDDAV:  cpu time    0.8458: real time    0.8496
       DOS:  cpu time    0.0022: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time    0.9545: real time    1.0972

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2428260E-07  (-0.8428218E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0625343 magnetization 

  free energy =  -0.461027729243E+03  energy without entropy=  -0.460755999540E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2943: real time    0.2966
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.68990  -629.89793  -625.14979    -2.52037     1.78154    -0.86427
  Hartree     5.21367     4.42982     5.71005    -0.76803     0.40548    -0.07556
  E(xc)    -439.56973  -439.56406  -439.63717    -0.00624     0.00268    -0.00199
  Local      21.68122    23.86603    19.82881     2.15146    -0.39811     0.54906
  n-local   377.52746   377.52746   377.52746     0.00000     0.00000     0.00000
  augment    17.16002    17.16002    17.16002     0.00000     0.00000     0.00000
  Kinetic   620.61540   621.79224   622.43617     0.80884     0.35380     0.58087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02666     7.40209     9.96406    -0.33435     2.14539     0.18810
  in kB       3.14837     2.32425     3.12871    -0.10498     0.67365     0.05906
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.94 kB
  Total+kin.     4.989       4.357       5.471      -0.267       0.433       0.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02772924 eV

  energy  without entropy=     -460.75599954  energy(sigma->0) =     -460.89186439
 
 d Force = 0.1542723E-01[-0.229E-02, 0.331E-01]  d Energy = 0.1542583E-01 0.140E-05
 d Force = 0.6352567E-02[-0.308E-01, 0.435E-01]  d Ewald  = 0.6352642E-02-0.749E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2423


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.027729  see above
  kinetic energy EKIN   =         9.951747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.20 K)
  nose potential ES     =       -10.297359
  nose kinetic   EPS    =         0.019613
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353728 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3789: real time    0.5879
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        803.87        795.66

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.8397: real time    6.5755


--------------------------------------- Iteration   3208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1297
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5130: real time    1.5134
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6886: real time    1.7386

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1964032E-01  (-0.1123460E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0624674 magnetization 

  free energy =  -0.461047369541E+03  energy without entropy=  -0.460774799327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0454: real time    1.0466
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2329: real time    1.2539

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5056666E-05  (-0.5019711E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0624424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  0.6312

  free energy =  -0.461047374598E+03  energy without entropy=  -0.460774800674E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1080
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8557: real time    0.8560
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9709: real time    0.9928

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.4085450E-08  (-0.9540879E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0624424 magnetization 

  free energy =  -0.461047374602E+03  energy without entropy=  -0.460774805385E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2154: real time    0.2155
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2261: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.50870  -630.05810  -625.18368    -2.48326     1.79502    -0.83144
  Hartree     5.27883     4.35074     5.73285    -0.73520     0.38355    -0.08857
  E(xc)    -439.56470  -439.55764  -439.63244    -0.00682     0.00350    -0.00198
  Local      21.51648    24.04445    19.83077     2.09252    -0.34710     0.57636
  n-local   377.51295   377.51295   377.51295     0.00000     0.00000     0.00000
  augment    17.15930    17.15930    17.15930     0.00000     0.00000     0.00000
  Kinetic   620.56189   621.82342   622.40233     0.83117     0.33652     0.58297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04454     7.36363     9.91058    -0.30159     2.17149     0.23734
  in kB       3.15398     2.31218     3.11192    -0.09470     0.68185     0.07452
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.96 kB
  Total+kin.     5.040       4.361       5.467      -0.268       0.446       0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04737460 eV

  energy  without entropy=     -460.77480539  energy(sigma->0) =     -460.91108999
 
 d Force = 0.1961602E-01[ 0.171E-02, 0.375E-01]  d Energy = 0.1964536E-01-0.293E-04
 d Force = 0.1286181E-01[-0.248E-01, 0.506E-01]  d Ewald  = 0.1286390E-01-0.209E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.2336


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047375  see above
  kinetic energy EKIN   =        10.067020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.78 K)
  nose potential ES     =       -10.390361
  nose kinetic   EPS    =         0.016235
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354481 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3730: real time    0.6189
    FEWALD:  cpu time    0.0231: real time    0.0235

 real space projection operators:
  total allocation   :       6403.28 KBytes
  max/ min on nodes  :        803.87        795.86

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.8636: real time    6.4226


--------------------------------------- Iteration   3209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1233
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    1.5082: real time    1.5090
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.6839: real time    1.7305

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2320531E-01  (-0.1264441E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623551 magnetization 

  free energy =  -0.461070579910E+03  energy without entropy=  -0.460797233088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1103
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.1176: real time    1.1182
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2980: real time    1.3257

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.3459388E-05  (-0.3447575E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264

  free energy =  -0.461070583370E+03  energy without entropy=  -0.460797243493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0275
     EDDAV:  cpu time    0.8484: real time    0.8491
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9667: real time    0.9999

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2308616E-07  (-0.5867118E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623327 magnetization 

  free energy =  -0.461070583393E+03  energy without entropy=  -0.460797239758E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0694: real time    0.0694
    FORLOC:  cpu time    0.2158: real time    0.2158
    FORNL :  cpu time    0.3337: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.32327  -630.21965  -625.22567    -2.43225     1.80718    -0.79656
  Hartree     5.34836     4.27104     5.75003    -0.69982     0.35993    -0.10144
  E(xc)    -439.55879  -439.55094  -439.62467    -0.00748     0.00414    -0.00200
  Local      21.34250    24.22402    19.84921     2.02247    -0.29946     0.60126
  n-local   377.49256   377.49256   377.49256     0.00000     0.00000     0.00000
  augment    17.15845    17.15845    17.15845     0.00000     0.00000     0.00000
  Kinetic   620.50949   621.85750   622.35723     0.85272     0.31933     0.58030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05781     7.32147     9.84564    -0.26436     2.19112     0.28157
  in kB       3.15815     2.29894     3.09152    -0.08301     0.68801     0.08841
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.97 kB
  Total+kin.     5.089       4.362       5.458      -0.266       0.459       0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07058339 eV

  energy  without entropy=     -460.79723976  energy(sigma->0) =     -460.93391158
 
 d Force = 0.2322111E-01[ 0.507E-02, 0.414E-01]  d Energy = 0.2320879E-01 0.123E-04
 d Force = 0.1809336E-01[-0.201E-01, 0.563E-01]  d Ewald  = 0.1809748E-01-0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.070583  see above
  kinetic energy EKIN   =        10.176368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.17 K)
  nose potential ES     =       -10.473219
  nose kinetic   EPS    =         0.012269
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355164 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3748: real time    0.5683
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        804.14        795.20

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9275: real time    6.3460


--------------------------------------- Iteration   3210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1255
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5619: real time    1.5624
       DOS:  cpu time    0.0026: real time    0.0037
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7383: real time    1.7858

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2608702E-01  (-0.1337352E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622273 magnetization 

  free energy =  -0.461096670395E+03  energy without entropy=  -0.460822644293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1085
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0494: real time    1.0500
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2321: real time    1.2531

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7753516E-05  (-0.7719928E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.461096678148E+03  energy without entropy=  -0.460822647784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9190: real time    0.9198
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0395: real time    1.0601

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4431604E-07  (-0.1369090E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622030 magnetization 

  free energy =  -0.461096678192E+03  energy without entropy=  -0.460822652800E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3364: real time    0.3415
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2978
    FORHAR:  cpu time    0.2268: real time    0.2342
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -624.13464  -630.38154  -625.27432    -2.36690     1.81840    -0.75959
  Hartree     5.42338     4.18824     5.76422    -0.66194     0.33475    -0.11392
  E(xc)    -439.55190  -439.54422  -439.61449    -0.00823     0.00453    -0.00206
  Local      21.15804    24.40635    19.88070     1.94133    -0.25569     0.62336
  n-local   377.46938   377.46938   377.46938     0.00000     0.00000     0.00000
  augment    17.15740    17.15740    17.15740     0.00000     0.00000     0.00000
  Kinetic   620.45911   621.89503   622.30084     0.87298     0.30282     0.57251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06927     7.27916     9.77223    -0.22277     2.20481     0.32030
  in kB       3.16175     2.28565     3.06848    -0.06995     0.69231     0.10057
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.98 kB
  Total+kin.     5.138       4.362       5.443      -0.261       0.470       0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09667819 eV

  energy  without entropy=     -460.82265280  energy(sigma->0) =     -460.95966550
 
 d Force = 0.2609729E-01[ 0.769E-02, 0.445E-01]  d Energy = 0.2609480E-01 0.249E-05
 d Force = 0.2190220E-01[-0.169E-01, 0.607E-01]  d Ewald  = 0.2190792E-01-0.572E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.096678  see above
  kinetic energy EKIN   =        10.275936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.27 K)
  nose potential ES     =       -10.543233
  nose kinetic   EPS    =         0.008169
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355806 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3780: real time    0.5710
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        803.24        795.00

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9957: real time    6.5050


--------------------------------------- Iteration   3211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1191
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5410: real time    1.5418
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7168: real time    1.7575

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2810810E-01  (-0.1230566E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620790 magnetization 

  free energy =  -0.461124786250E+03  energy without entropy=  -0.460850190664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0834: real time    1.0838
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2740: real time    1.2971

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5539767E-05  (-0.5517371E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163

  free energy =  -0.461124791790E+03  energy without entropy=  -0.460850200724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8610: real time    0.8614
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9857: real time    1.0054

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.5465063E-07  (-0.9062347E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620590 magnetization 

  free energy =  -0.461124791845E+03  energy without entropy=  -0.460850198496E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.94396  -630.54260  -625.32814    -2.28696     1.82905    -0.72057
  Hartree     5.50278     4.10584     5.77275    -0.62165     0.30798    -0.12593
  E(xc)    -439.54417  -439.53736  -439.60285    -0.00912     0.00461    -0.00214
  Local      20.96450    24.58657    19.92725     1.84925    -0.21603     0.64247
  n-local   377.44115   377.44115   377.44115     0.00000     0.00000     0.00000
  augment    17.15624    17.15624    17.15624     0.00000     0.00000     0.00000
  Kinetic   620.41067   621.93756   622.23360     0.89155     0.28753     0.55930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07571     7.23591     9.68851    -0.17693     2.21313     0.35312
  in kB       3.16377     2.27207     3.04219    -0.05556     0.69492     0.11088
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.99 kB
  Total+kin.     5.185       4.359       5.420      -0.253       0.482       0.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12479184 eV

  energy  without entropy=     -460.85019850  energy(sigma->0) =     -460.98749517
 
 d Force = 0.2811981E-01[ 0.938E-02, 0.469E-01]  d Energy = 0.2811365E-01 0.616E-05
 d Force = 0.2419229E-01[-0.151E-01, 0.635E-01]  d Ewald  = 0.2420005E-01-0.776E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2145


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.124792  see above
  kinetic energy EKIN   =        10.361924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.94 K)
  nose potential ES     =       -10.597948
  nose kinetic   EPS    =         0.004446
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356370 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3796: real time    0.5856
    FEWALD:  cpu time    0.0236: real time    0.0242

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.89        794.96

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.9649: real time    6.4087


--------------------------------------- Iteration   3212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5402: real time    1.5408
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7159: real time    1.7591

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2918155E-01  (-0.1254441E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619271 magnetization 

  free energy =  -0.461153973336E+03  energy without entropy=  -0.460878955468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1221
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0491: real time    1.0493
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2427: real time    1.2668

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7046982E-05  (-0.6983244E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6242
  0.6242

  free energy =  -0.461153980383E+03  energy without entropy=  -0.460878958843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1039
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8960: real time    0.8966
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0153: real time    1.0300

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2432125E-07  (-0.1387470E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619120 magnetization 

  free energy =  -0.461153980408E+03  energy without entropy=  -0.460878963204E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.75245  -630.70158  -625.38560    -2.19238     1.83938    -0.67960
  Hartree     5.58742     4.02155     5.77865    -0.57920     0.27990    -0.13722
  E(xc)    -439.53581  -439.53029  -439.59081    -0.01012     0.00440    -0.00220
  Local      20.76115    24.76585    19.98474     1.74674    -0.18112     0.65823
  n-local   377.41047   377.41047   377.41047     0.00000     0.00000     0.00000
  augment    17.15506    17.15506    17.15506     0.00000     0.00000     0.00000
  Kinetic   620.36479   621.98582   622.15635     0.90791     0.27414     0.54059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07914     7.19539     9.59739    -0.12705     2.21670     0.37980
  in kB       3.16485     2.25935     3.01357    -0.03989     0.69604     0.11926
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.99 kB
  Total+kin.     5.228       4.353       5.392      -0.243       0.493       0.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15398041 eV

  energy  without entropy=     -460.87896320  energy(sigma->0) =     -461.01647181
 
 d Force = 0.2917566E-01[ 0.101E-01, 0.482E-01]  d Energy = 0.2918856E-01-0.129E-04
 d Force = 0.2491599E-01[-0.149E-01, 0.647E-01]  d Ewald  = 0.2492528E-01-0.929E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.153980  see above
  kinetic energy EKIN   =        10.430752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.08 K)
  nose potential ES     =       -10.635244
  nose kinetic   EPS    =         0.001616
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356856 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3789: real time    0.5793
    FEWALD:  cpu time    0.0237: real time    0.0244

 real space projection operators:
  total allocation   :       6399.88 KBytes
  max/ min on nodes  :        802.66        795.47

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9632: real time    6.3693


--------------------------------------- Iteration   3213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6015: real time    1.6023
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0609
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7772: real time    1.8175

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2932112E-01  (-0.1388424E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617892 magnetization 

  free energy =  -0.461183301507E+03  energy without entropy=  -0.460908019574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1099
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0604: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2646

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9411025E-05  (-0.9401785E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  0.7409

  free energy =  -0.461183310918E+03  energy without entropy=  -0.460908033268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1104
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0753: real time    1.0755
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1985: real time    1.2151

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1175358E-06  (-0.1519520E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617716 magnetization 

  free energy =  -0.461183311035E+03  energy without entropy=  -0.460908031483E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.56138  -630.85709  -625.44523    -2.08335     1.84961    -0.63683
  Hartree     5.67642     3.93876     5.77903    -0.53478     0.25044    -0.14769
  E(xc)    -439.52676  -439.52340  -439.57925    -0.01117     0.00398    -0.00218
  Local      20.54941    24.93948    20.05508     1.63435    -0.15105     0.67056
  n-local   377.38015   377.38015   377.38015     0.00000     0.00000     0.00000
  augment    17.15392    17.15392    17.15392     0.00000     0.00000     0.00000
  Kinetic   620.32099   622.04098   622.07033     0.92168     0.26312     0.51643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08125     7.16132     9.50254    -0.07327     2.21610     0.40028
  in kB       3.16551     2.24865     2.98379    -0.02301     0.69585     0.12569
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.99 kB
  Total+kin.     5.267       4.346       5.357      -0.229       0.503       0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18331104 eV

  energy  without entropy=     -460.90803148  energy(sigma->0) =     -461.04567126
 
 d Force = 0.2932213E-01[ 0.100E-01, 0.486E-01]  d Energy = 0.2933063E-01-0.850E-05
 d Force = 0.2408143E-01[-0.162E-01, 0.644E-01]  d Ewald  = 0.2409176E-01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2111


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.183311  see above
  kinetic energy EKIN   =        10.479379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.59 K)
  nose potential ES     =       -10.653423
  nose kinetic   EPS    =         0.000135
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357220 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3791: real time    0.5763
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        802.73        795.31

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.2071: real time    6.6009


--------------------------------------- Iteration   3214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5952: real time    1.5957
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7710: real time    1.8097

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2864741E-01  (-0.1462690E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0616496 magnetization 

  free energy =  -0.461211958324E+03  energy without entropy=  -0.460936603362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1165
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0713: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9537720E-05  (-0.9476775E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0616334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.461211967861E+03  energy without entropy=  -0.460936609892E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9439: real time    0.9441
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0686: real time    1.0870

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.5541688E-07  (-0.1983748E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0616334 magnetization 

  free energy =  -0.461211967917E+03  energy without entropy=  -0.460936613911E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.37207  -631.00774  -625.50566    -1.96026     1.85984    -0.59249
  Hartree     5.76990     3.85502     5.77778    -0.48862     0.21986    -0.15716
  E(xc)    -439.51689  -439.51747  -439.56875    -0.01216     0.00337    -0.00205
  Local      20.32962    25.10898    20.13290     1.51284    -0.12631     0.67924
  n-local   377.35306   377.35306   377.35306     0.00000     0.00000     0.00000
  augment    17.15282    17.15282    17.15282     0.00000     0.00000     0.00000
  Kinetic   620.27945   622.10314   621.97716     0.93233     0.25515     0.48704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08439     7.13631     9.40781    -0.01587     2.21191     0.41457
  in kB       3.16649     2.24080     2.95405    -0.00498     0.69454     0.13018
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.99 kB
  Total+kin.     5.302       4.338       5.317      -0.212       0.514       0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21196792 eV

  energy  without entropy=     -460.93661391  energy(sigma->0) =     -461.07429091
 
 d Force = 0.2865357E-01[ 0.917E-02, 0.481E-01]  d Energy = 0.2865688E-01-0.331E-05
 d Force = 0.2174994E-01[-0.189E-01, 0.624E-01]  d Ewald  = 0.2176198E-01-0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.211968  see above
  kinetic energy EKIN   =        10.505473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.40 K)
  nose potential ES     =       -10.651286
  nose kinetic   EPS    =         0.000334
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357446 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3785: real time    0.5736
    FEWALD:  cpu time    0.0238: real time    0.0294

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        803.09        795.59

    ORTHCH:  cpu time    0.1032: real time    0.1032
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0935: real time    6.4950


--------------------------------------- Iteration   3215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0283
     EDDAV:  cpu time    1.5697: real time    1.5702
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7455: real time    1.7846

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2716772E-01  (-0.1278748E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0615136 magnetization 

  free energy =  -0.461239135578E+03  energy without entropy=  -0.460963907785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2789

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8505400E-05  (-0.8478853E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0614987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  0.6774

  free energy =  -0.461239144083E+03  energy without entropy=  -0.460963918535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0275: real time    1.0279
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1546: real time    1.1752

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.9666928E-07  (-0.1598683E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0614987 magnetization 

  free energy =  -0.461239144180E+03  energy without entropy=  -0.460963917965E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.18584  -631.15203  -625.56565    -1.82373     1.87007    -0.54686
  Hartree     5.86723     3.77433     5.77119    -0.44104     0.18826    -0.16555
  E(xc)    -439.50607  -439.51340  -439.55954    -0.01305     0.00255    -0.00180
  Local      20.10323    25.26914    20.22067     1.38326    -0.10691     0.68430
  n-local   377.32240   377.32240   377.32240     0.00000     0.00000     0.00000
  augment    17.15173    17.15173    17.15173     0.00000     0.00000     0.00000
  Kinetic   620.23942   622.17260   621.87896     0.93948     0.25050     0.45286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08060     7.11327     9.30827     0.04491     2.20447     0.42294
  in kB       3.16530     2.23356     2.92279     0.01410     0.69220     0.13280
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.98 kB
  Total+kin.     5.330       4.325       5.271      -0.193       0.525       0.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23914418 eV

  energy  without entropy=     -460.96391796  energy(sigma->0) =     -461.10153107
 
 d Force = 0.2714428E-01[ 0.742E-02, 0.469E-01]  d Energy = 0.2717626E-01-0.320E-04
 d Force = 0.1803838E-01[-0.230E-01, 0.591E-01]  d Ewald  = 0.1805120E-01-0.128E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.239144  see above
  kinetic energy EKIN   =        10.507403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.46 K)
  nose potential ES     =       -10.628189
  nose kinetic   EPS    =         0.002372
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357558 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3787: real time    0.5668
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        802.81        795.51

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.1397: real time    6.5248


--------------------------------------- Iteration   3216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5488: real time    1.5492
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7241: real time    1.7661

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2478895E-01  (-0.1294628E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0613909 magnetization 

  free energy =  -0.461263933029E+03  energy without entropy=  -0.460989049213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0685: real time    1.0687
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7585929E-05  (-0.7521366E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0613844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663

  free energy =  -0.461263940615E+03  energy without entropy=  -0.460989055797E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8831: real time    0.8833
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0123: real time    1.0311

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2725392E-07  (-0.1560597E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0613844 magnetization 

  free energy =  -0.461263940643E+03  energy without entropy=  -0.460989058234E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2945: real time    0.2949
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.00402  -631.28848  -625.62412    -1.67459     1.88017    -0.50028
  Hartree     5.96832     3.69395     5.76327    -0.39224     0.15574    -0.17269
  E(xc)    -439.49469  -439.51159  -439.55171    -0.01387     0.00153    -0.00142
  Local      19.87113    25.42205    20.31276     1.24654    -0.09294     0.68560
  n-local   377.30123   377.30123   377.30123     0.00000     0.00000     0.00000
  augment    17.15080    17.15080    17.15080     0.00000     0.00000     0.00000
  Kinetic   620.20098   622.24883   621.77819     0.94264     0.24980     0.41445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08226     7.10530     9.21892     0.10849     2.19429     0.42566
  in kB       3.16582     2.23106     2.89474     0.03406     0.68901     0.13366
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.96 kB
  Total+kin.     5.353       4.314       5.223      -0.170       0.535       0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26394064 eV

  energy  without entropy=     -460.98905823  energy(sigma->0) =     -461.12649944
 
 d Force = 0.2477646E-01[ 0.484E-02, 0.447E-01]  d Energy = 0.2479646E-01-0.200E-04
 d Force = 0.1310346E-01[-0.282E-01, 0.544E-01]  d Ewald  = 0.1311683E-01-0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.263941  see above
  kinetic energy EKIN   =        10.484321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.74 K)
  nose potential ES     =       -10.584085
  nose kinetic   EPS    =         0.006200
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357505 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3747: real time    0.6096
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        803.28        795.35

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    5.9951: real time    6.4201


--------------------------------------- Iteration   3217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3352: real time    1.3355
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5113: real time    1.5507

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.2178181E-01  (-0.1306486E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612996 magnetization 

  free energy =  -0.461285722429E+03  energy without entropy=  -0.461011399928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0793: real time    1.0797
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2887

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3271965E-05  (-0.3254325E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  0.8034

  free energy =  -0.461285725701E+03  energy without entropy=  -0.461011403850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8079: real time    0.8082
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9332: real time    0.9510

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.9004452E-08  (-0.6167234E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612943 magnetization 

  free energy =  -0.461285725710E+03  energy without entropy=  -0.461011403970E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0674
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.82789  -631.41564  -625.68026    -1.51385     1.88991    -0.45313
  Hartree     6.07254     3.61749     5.75103    -0.34243     0.12244    -0.17861
  E(xc)    -439.48373  -439.51160  -439.54531    -0.01469     0.00027    -0.00093
  Local      19.63513    25.56309    20.41086     1.10393    -0.08427     0.68332
  n-local   377.27837   377.27837   377.27837     0.00000     0.00000     0.00000
  augment    17.15007    17.15007    17.15007     0.00000     0.00000     0.00000
  Kinetic   620.16335   622.33153   621.67752     0.94145     0.25306     0.37253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07634     7.10181     9.13078     0.17440     2.18141     0.42318
  in kB       3.16397     2.22997     2.86706     0.05476     0.68496     0.13288
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.95 kB
  Total+kin.     5.368       4.299       5.170      -0.145       0.546       0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28572571 eV

  energy  without entropy=     -461.01140397  energy(sigma->0) =     -461.14856484
 
 d Force = 0.2178380E-01[ 0.183E-02, 0.417E-01]  d Energy = 0.2178507E-01-0.126E-05
 d Force = 0.7163471E-02[-0.342E-01, 0.486E-01]  d Ewald  = 0.7177214E-02-0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.285726  see above
  kinetic energy EKIN   =        10.436430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.25 K)
  nose potential ES     =       -10.519543
  nose kinetic   EPS    =         0.011557
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357281 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3736: real time    0.6395
    FEWALD:  cpu time    0.0230: real time    0.0235

 real space projection operators:
  total allocation   :       6398.48 KBytes
  max/ min on nodes  :        803.75        795.59

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    5.6831: real time    6.1354


--------------------------------------- Iteration   3218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.3393: real time    1.3410
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5148: real time    1.5559

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.1834716E-01  (-0.1191170E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612277 magnetization 

  free energy =  -0.461304072861E+03  energy without entropy=  -0.461030523081E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0834: real time    1.0840
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2705: real time    1.2919

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2963234E-05  (-0.2915366E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.461304075824E+03  energy without entropy=  -0.461030526189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8626: real time    0.8631
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9878: real time    1.0022

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.4591220E-07  (-0.7801258E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0612167 magnetization 

  free energy =  -0.461304075778E+03  energy without entropy=  -0.461030527632E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -622.65867  -631.53212  -625.73348    -1.34269     1.89894    -0.40582
  Hartree     6.17898     3.54268     5.73792    -0.29208     0.08859    -0.18322
  E(xc)    -439.47461  -439.51237  -439.54027    -0.01548    -0.00132    -0.00036
  Local      19.39743    25.69382    20.50992     0.95689    -0.08090     0.67754
  n-local   377.26194   377.26194   377.26194     0.00000     0.00000     0.00000
  augment    17.14944    17.14944    17.14944     0.00000     0.00000     0.00000
  Kinetic   620.12586   622.41915   621.57971     0.93546     0.26064     0.32776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06888     7.11105     9.05369     0.24209     2.16595     0.41590
  in kB       3.16162     2.23287     2.84285     0.07602     0.68011     0.13059
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.93 kB
  Total+kin.     5.376       4.283       5.116      -0.118       0.557       0.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30407578 eV

  energy  without entropy=     -461.03052763  energy(sigma->0) =     -461.16730171
 
 d Force = 0.1833029E-01[-0.169E-02, 0.384E-01]  d Energy = 0.1835007E-01-0.198E-04
 d Force = 0.4526427E-03[-0.410E-01, 0.419E-01]  d Ewald  = 0.4667177E-03-0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2285


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.304076  see above
  kinetic energy EKIN   =        10.364899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.03 K)
  nose potential ES     =       -10.435743
  nose kinetic   EPS    =         0.017991
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356929 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3785: real time    0.6083
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        804.34        796.17

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.7649: real time    6.1956


--------------------------------------- Iteration   3219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1210
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4618: real time    1.4619
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6397: real time    1.6788

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1446353E-01  (-0.1180173E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0611555 magnetization 

  free energy =  -0.461318539357E+03  energy without entropy=  -0.461045963560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0486: real time    1.0489
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2589

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4270821E-05  (-0.4253857E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0611545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  0.7687

  free energy =  -0.461318543628E+03  energy without entropy=  -0.461045969865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1103: real time    0.1303
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8859: real time    0.8861
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0248: real time    1.0453

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2793195E-07  (-0.8247270E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0611545 magnetization 

  free energy =  -0.461318543656E+03  energy without entropy=  -0.461045970740E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.49747  -631.63660  -625.78343    -1.16243     1.90680    -0.35880
  Hartree     6.28756     3.47259     5.72124    -0.24145     0.05425    -0.18644
  E(xc)    -439.46872  -439.51291  -439.53625    -0.01623    -0.00329     0.00025
  Local      19.15949    25.81038    20.61140     0.80674    -0.08234     0.66834
  n-local   377.24993   377.24993   377.24993     0.00000     0.00000     0.00000
  augment    17.14893    17.14893    17.14893     0.00000     0.00000     0.00000
  Kinetic   620.08811   622.51061   621.48754     0.92445     0.27227     0.28107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05632     7.13144     8.98786     0.31107     2.14770     0.40441
  in kB       3.15768     2.23927     2.82218     0.09768     0.67438     0.12698
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.90 kB
  Total+kin.     5.375       4.268       5.062      -0.089       0.567       0.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31854366 eV

  energy  without entropy=     -461.04597074  energy(sigma->0) =     -461.18225720
 
 d Force = 0.1445321E-01[-0.558E-02, 0.345E-01]  d Energy = 0.1446788E-01-0.147E-04
 d Force =-0.6773143E-02[-0.482E-01, 0.346E-01]  d Ewald  =-0.6759622E-02-0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.318544  see above
  kinetic energy EKIN   =        10.271658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.13 K)
  nose potential ES     =       -10.334451
  nose kinetic   EPS    =         0.024903
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356434 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3789: real time    0.5659
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        803.91        796.37

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    5.9005: real time    6.2619


--------------------------------------- Iteration   3220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4589: real time    1.4593
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6343: real time    1.6734

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.1029810E-01  (-0.1200961E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0611076 magnetization 

  free energy =  -0.461328841726E+03  energy without entropy=  -0.461057424132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0697: real time    1.0699
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2646: real time    1.2858

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5037017E-05  (-0.4982502E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0611122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.461328846763E+03  energy without entropy=  -0.461057431531E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1265
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8607: real time    0.8613
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9890: real time    1.0164

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.6862138E-09  (-0.1055424E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0611122 magnetization 

  free energy =  -0.461328846764E+03  energy without entropy=  -0.461057431763E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.34532  -631.72792  -625.83003    -0.97449     1.91294    -0.31254
  Hartree     6.39651     3.40532     5.70423    -0.19095     0.01960    -0.18831
  E(xc)    -439.46697  -439.51296  -439.53291    -0.01691    -0.00560     0.00085
  Local      18.92429    25.91456    20.71062     0.65497    -0.08825     0.65598
  n-local   377.23997   377.23997   377.23997     0.00000     0.00000     0.00000
  augment    17.14858    17.14858    17.14858     0.00000     0.00000     0.00000
  Kinetic   620.05002   622.60367   621.40373     0.90824     0.28805     0.23317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03558     7.15971     8.93270     0.38087     2.12674     0.38915
  in kB       3.15117     2.24815     2.80486     0.11959     0.66779     0.12219
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.88 kB
  Total+kin.     5.365       4.252       5.008      -0.059       0.576       0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32884676 eV

  energy  without entropy=     -461.05743176  energy(sigma->0) =     -461.19313926
 
 d Force = 0.1030845E-01[-0.968E-02, 0.303E-01]  d Energy = 0.1030311E-01 0.534E-05
 d Force =-0.1424303E-01[-0.555E-01, 0.270E-01]  d Ewald  =-0.1422998E-01-0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.328847  see above
  kinetic energy EKIN   =        10.159400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.65 K)
  nose potential ES     =       -10.217965
  nose kinetic   EPS    =         0.031616
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355796 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3794: real time    0.5590
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        803.83        795.90

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8776: real time    6.2318


--------------------------------------- Iteration   3221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3420: real time    1.3422
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5177: real time    1.5553

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.5997951E-02  (-0.1235939E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610854 magnetization 

  free energy =  -0.461334844714E+03  energy without entropy=  -0.461064742719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1252
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2555: real time    1.2812

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3079428E-05  (-0.3045559E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7091
  0.7091

  free energy =  -0.461334847793E+03  energy without entropy=  -0.461064747785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1127
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8290: real time    0.8292
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9535: real time    0.9705

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1270200E-07  (-0.6842079E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610926 magnetization 

  free energy =  -0.461334847781E+03  energy without entropy=  -0.461064748889E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.20313  -631.80506  -625.87342    -0.78037     1.91671    -0.26751
  Hartree     6.50607     3.34348     5.68417    -0.14093    -0.01524    -0.18882
  E(xc)    -439.46938  -439.51306  -439.53002    -0.01753    -0.00810     0.00143
  Local      18.69275    26.00355    20.80934     0.50309    -0.09804     0.64062
  n-local   377.23235   377.23235   377.23235     0.00000     0.00000     0.00000
  augment    17.14841    17.14841    17.14841     0.00000     0.00000     0.00000
  Kinetic   620.01150   622.69660   621.33062     0.88672     0.30755     0.18494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.00708     7.19478     8.88996     0.45099     2.10288     0.37066
  in kB       3.14222     2.25916     2.79144     0.14161     0.66030     0.11639
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.85 kB
  Total+kin.     5.347       4.236       4.955      -0.027       0.585       0.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33484778 eV

  energy  without entropy=     -461.06474889  energy(sigma->0) =     -461.19979834
 
 d Force = 0.5985725E-02[-0.140E-01, 0.259E-01]  d Energy = 0.6001017E-02-0.153E-04
 d Force =-0.2168262E-01[-0.627E-01, 0.193E-01]  d Ewald  =-0.2167024E-01-0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.334848  see above
  kinetic energy EKIN   =        10.031384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.67 K)
  nose potential ES     =       -10.089055
  nose kinetic   EPS    =         0.037446
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355073 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5974
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        804.92        795.20

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    5.7165: real time    6.1275


--------------------------------------- Iteration   3222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1202
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.3941: real time    1.3946
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5702: real time    1.6103

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.1709372E-02  (-0.1296329E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0610872 magnetization 

  free energy =  -0.461336557165E+03  energy without entropy=  -0.461067901991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1054: real time    0.1215
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0590: real time    1.0593
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2571: real time    1.2746

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3194419E-05  (-0.3145757E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0610958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5658
  0.5658

  free energy =  -0.461336560360E+03  energy without entropy=  -0.461067906532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1083
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8296: real time    0.8299
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9557: real time    0.9669

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2054958E-07  (-0.7368909E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0610958 magnetization 

  free energy =  -0.461336560339E+03  energy without entropy=  -0.461067906718E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.07165  -631.86717  -625.91397    -0.58161     1.91742    -0.22419
  Hartree     6.61466     3.28519     5.66437    -0.09159    -0.05024    -0.18802
  E(xc)    -439.47508  -439.51395  -439.52753    -0.01811    -0.01070     0.00199
  Local      18.46742    26.07961    20.90320     0.35238    -0.11111     0.62247
  n-local   377.22937   377.22937   377.22937     0.00000     0.00000     0.00000
  augment    17.14844    17.14844    17.14844     0.00000     0.00000     0.00000
  Kinetic   619.97312   622.78660   621.27038     0.85986     0.33069     0.13705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.97479     7.23660     8.86276     0.52094     2.07605     0.34930
  in kB       3.13208     2.27229     2.78290     0.16357     0.65188     0.10968
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.82 kB
  Total+kin.     5.322       4.220       4.905       0.005       0.593       0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33656034 eV

  energy  without entropy=     -461.06790672  energy(sigma->0) =     -461.20223353
 
 d Force = 0.1719799E-02[-0.180E-01, 0.215E-01]  d Energy = 0.1712558E-02 0.724E-05
 d Force =-0.2882971E-01[-0.695E-01, 0.118E-01]  d Ewald  =-0.2881855E-01-0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.336560  see above
  kinetic energy EKIN   =         9.891408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.32 K)
  nose potential ES     =        -9.950878
  nose kinetic   EPS    =         0.041787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354244 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3755: real time    0.6113
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        804.38        795.16

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.8003: real time    6.2074


--------------------------------------- Iteration   3223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1236
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4695: real time    1.4697
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6451: real time    1.6883

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.2284690E-02  (-0.1287462E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0610990 magnetization 

  free energy =  -0.461334275669E+03  energy without entropy=  -0.461067159348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1195: real time    0.3508
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0681: real time    1.0684
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2798: real time    1.5124

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4586382E-05  (-0.4556286E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0611079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  0.6575

  free energy =  -0.461334280256E+03  energy without entropy=  -0.461067166666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.2580
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8427: real time    0.8430
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9742: real time    1.1309

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.8254574E-08  (-0.9403067E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0611079 magnetization 

  free energy =  -0.461334280247E+03  energy without entropy=  -0.461067167882E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3335: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.95154  -631.91359  -625.95222    -0.37978     1.91431    -0.18302
  Hartree     6.72217     3.23275     5.64212    -0.04333    -0.08525    -0.18599
  E(xc)    -439.48252  -439.51609  -439.52562    -0.01856    -0.01338     0.00256
  Local      18.24929    26.14057    20.99443     0.20428    -0.12669     0.60174
  n-local   377.23216   377.23216   377.23216     0.00000     0.00000     0.00000
  augment    17.14853    17.14853    17.14853     0.00000     0.00000     0.00000
  Kinetic   619.93511   622.87159   621.22422     0.82779     0.35683     0.09038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94171     7.28442     8.85213     0.59041     2.04581     0.32568
  in kB       3.12169     2.28730     2.77956     0.18539     0.64238     0.10226
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.79 kB
  Total+kin.     5.292       4.205       4.860       0.038       0.599       0.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33428025 eV

  energy  without entropy=     -461.06716788  energy(sigma->0) =     -461.20072406
 
 d Force =-0.2323354E-02[-0.219E-01, 0.173E-01]  d Energy =-0.2280092E-02-0.433E-04
 d Force =-0.3544749E-01[-0.757E-01, 0.481E-02]  d Ewald  =-0.3543749E-01-0.100E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.334280  see above
  kinetic energy EKIN   =         9.743586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.73 K)
  nose potential ES     =        -9.806887
  nose kinetic   EPS    =         0.044175
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353407 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3812: real time    0.6021
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.83        794.92

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.1020: real time    6.8560


--------------------------------------- Iteration   3224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1225
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.3882: real time    1.3884
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5639: real time    1.6061

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.6089657E-02  (-0.1167694E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0611220 magnetization 

  free energy =  -0.461328190599E+03  energy without entropy=  -0.461062681818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1364
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0612: real time    1.0614
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2921

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3380848E-05  (-0.3366647E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0611398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  0.7715

  free energy =  -0.461328193980E+03  energy without entropy=  -0.461062688931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2338: real time    0.3895
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8420: real time    0.8423
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1041: real time    1.2599

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.7213202E-08  (-0.6661062E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0611398 magnetization 

  free energy =  -0.461328193987E+03  energy without entropy=  -0.461062688954E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -621.84328  -631.94388  -625.98885    -0.17641     1.90662    -0.14446
  Hartree     6.82733     3.18416     5.62052     0.00367    -0.12024    -0.18276
  E(xc)    -439.49004  -439.51949  -439.52455    -0.01881    -0.01617     0.00319
  Local      18.04034    26.18894    21.07934     0.05990    -0.14399     0.57858
  n-local   377.22704   377.22704   377.22704     0.00000     0.00000     0.00000
  augment    17.14878    17.14878    17.14878     0.00000     0.00000     0.00000
  Kinetic   619.89832   622.94906   621.19381     0.79069     0.38567     0.04544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.89699     7.32312     8.84459     0.65904     2.01189     0.29998
  in kB       3.10765     2.29945     2.77720     0.20694     0.63173     0.09419
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.75 kB
  Total+kin.     5.255       4.187       4.816       0.071       0.605       0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32819399 eV

  energy  without entropy=     -461.06268895  energy(sigma->0) =     -461.19544147
 
 d Force =-0.6070395E-02[-0.254E-01, 0.133E-01]  d Energy =-0.6086260E-02 0.159E-04
 d Force =-0.4134630E-01[-0.811E-01,-0.155E-02]  d Ewald  =-0.4133704E-01-0.926E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.328194  see above
  kinetic energy EKIN   =         9.592100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.02 K)
  nose potential ES     =        -9.660730
  nose kinetic   EPS    =         0.044348
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352476 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.6025
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.18 KBytes
  max/ min on nodes  :        803.44        795.39

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.0540: real time    6.7436


--------------------------------------- Iteration   3225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.2668: real time    1.2670
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4423: real time    1.4794

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.9410303E-02  (-0.1033292E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0611718 magnetization 

  free energy =  -0.461318783677E+03  energy without entropy=  -0.461054917648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0740: real time    1.0743
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2569: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3028873E-05  (-0.2969411E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0611856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5224
  0.5224

  free energy =  -0.461318786706E+03  energy without entropy=  -0.461054922353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1131
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8453: real time    0.8455
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9728: real time    0.9876

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.2758134E-07  (-0.7958832E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0611856 magnetization 

  free energy =  -0.461318786678E+03  energy without entropy=  -0.461054923040E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3337: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -621.74725  -631.95779  -626.02462     0.02698     1.89355    -0.10895
  Hartree     6.92965     3.14197     5.59681     0.04907    -0.15518    -0.17844
  E(xc)    -439.49631  -439.52390  -439.52468    -0.01878    -0.01902     0.00388
  Local      17.84184    26.22243    21.16065    -0.07953    -0.16200     0.55322
  n-local   377.23395   377.23395   377.23395     0.00000     0.00000     0.00000
  augment    17.14912    17.14912    17.14912     0.00000     0.00000     0.00000
  Kinetic   619.86299   623.01752   621.17936     0.74888     0.41637     0.00293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86250     7.37180     8.85909     0.72662     1.97371     0.27264
  in kB       3.09682     2.31474     2.78175     0.22816     0.61975     0.08561
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.72 kB
  Total+kin.     5.219       4.174       4.780       0.104       0.608       0.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31878668 eV

  energy  without entropy=     -461.05492304  energy(sigma->0) =     -461.18685486
 
 d Force =-0.9418213E-02[-0.285E-01, 0.970E-02]  d Energy =-0.9407309E-02-0.109E-04
 d Force =-0.4636995E-01[-0.857E-01,-0.707E-02]  d Ewald  =-0.4636151E-01-0.844E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2139


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.318787  see above
  kinetic energy EKIN   =         9.441099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.33 K)
  nose potential ES     =        -9.516144
  nose kinetic   EPS    =         0.042269
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351562 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.6106
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        802.30        794.84

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    5.6513: real time    6.0725


--------------------------------------- Iteration   3226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4785: real time    1.4787
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6541: real time    1.6941

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1234038E-01  (-0.9420991E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0612320 magnetization 

  free energy =  -0.461306446331E+03  energy without entropy=  -0.461044225363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4454260E-05  (-0.4440174E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0612530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771

  free energy =  -0.461306450785E+03  energy without entropy=  -0.461044234113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1031: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8624: real time    0.8626
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9939: real time    1.0101

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1474382E-07  (-0.8082968E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0612530 magnetization 

  free energy =  -0.461306450800E+03  energy without entropy=  -0.461044233409E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.66365  -631.95527  -626.06037     0.22892     1.87433    -0.07690
  Hartree     7.02812     3.10386     5.57400     0.09270    -0.18990    -0.17313
  E(xc)    -439.50065  -439.52889  -439.52629    -0.01842    -0.02189     0.00458
  Local      17.65564    26.24391    21.23506    -0.21304    -0.17990     0.52594
  n-local   377.23700   377.23700   377.23700     0.00000     0.00000     0.00000
  augment    17.14964    17.14964    17.14964     0.00000     0.00000     0.00000
  Kinetic   619.82968   623.07510   621.18165     0.70283     0.44845    -0.03683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82428     7.41385     8.87920     0.79299     1.93109     0.24365
  in kB       3.08482     2.32794     2.78806     0.24900     0.60636     0.07651
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.70 kB
  Total+kin.     5.179       4.159       4.747       0.136       0.610       0.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30645080 eV

  energy  without entropy=     -461.04423341  energy(sigma->0) =     -461.17534210
 
 d Force =-0.1233119E-01[-0.312E-01, 0.654E-02]  d Energy =-0.1233588E-01 0.469E-05
 d Force =-0.5038005E-01[-0.892E-01,-0.116E-01]  d Ewald  =-0.5037320E-01-0.685E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.306451  see above
  kinetic energy EKIN   =         9.294522
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.78 K)
  nose potential ES     =        -9.376856
  nose kinetic   EPS    =         0.038135
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350649 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5872
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        802.58        795.04

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.8999: real time    6.3096


--------------------------------------- Iteration   3227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1223
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4012: real time    1.4015
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5771: real time    1.6187

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.1468432E-01  (-0.8484379E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613247 magnetization 

  free energy =  -0.461291766463E+03  energy without entropy=  -0.461031172024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1193
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2656: real time    1.2859

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3113252E-05  (-0.3083892E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6290
  0.6290

  free energy =  -0.461291769576E+03  energy without entropy=  -0.461031178310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1147
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8410: real time    0.8412
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9619: real time    0.9845

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2658999E-07  (-0.6618923E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0613404 magnetization 

  free energy =  -0.461291769550E+03  energy without entropy=  -0.461031178151E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.59261  -631.93647  -626.09693     0.42802     1.84818    -0.04870
  Hartree     7.12266     3.07180     5.54951     0.13414    -0.22451    -0.16688
  E(xc)    -439.50300  -439.53414  -439.52947    -0.01777    -0.02473     0.00525
  Local      17.48255    26.25166    21.30533    -0.33947    -0.19652     0.49689
  n-local   377.25360   377.25360   377.25360     0.00000     0.00000     0.00000
  augment    17.15031    17.15031    17.15031     0.00000     0.00000     0.00000
  Kinetic   619.79833   623.12097   621.20049     0.65293     0.48120    -0.07338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.80035     7.46625     8.92135     0.85785     1.88362     0.21318
  in kB       3.07731     2.34440     2.80130     0.26937     0.59145     0.06694
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.67 kB
  Total+kin.     5.143       4.151       4.724       0.168       0.610       0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29176955 eV

  energy  without entropy=     -461.03117815  energy(sigma->0) =     -461.16147385
 
 d Force =-0.1470850E-01[-0.333E-01, 0.389E-02]  d Energy =-0.1468125E-01-0.272E-04
 d Force =-0.5329483E-01[-0.916E-01,-0.150E-01]  d Ewald  =-0.5328915E-01-0.568E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.291770  see above
  kinetic energy EKIN   =         9.156088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.47 K)
  nose potential ES     =        -9.246482
  nose kinetic   EPS    =         0.032357
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349807 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5924
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        803.24        795.51

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.7810: real time    6.1887


--------------------------------------- Iteration   3228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1226
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.3148: real time    1.3151
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4903: real time    1.5332

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.1644622E-01  (-0.7638104E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0614305 magnetization 

  free energy =  -0.461275323361E+03  energy without entropy=  -0.461016308999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0490: real time    1.0494
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2394: real time    1.2601

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3016750E-05  (-0.2997673E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0614461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756

  free energy =  -0.461275326378E+03  energy without entropy=  -0.461016316145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.8349: real time    0.8352
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9499: real time    0.9761

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2098204E-08  (-0.6346353E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0614461 magnetization 

  free energy =  -0.461275326376E+03  energy without entropy=  -0.461016315466E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3338: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -621.53415  -631.90170  -626.13511     0.62296     1.81439    -0.02470
  Hartree     7.21176     3.04400     5.52620     0.17332    -0.25886    -0.15986
  E(xc)    -439.50384  -439.53938  -439.53403    -0.01690    -0.02752     0.00589
  Local      17.32489    26.24814    21.36841    -0.45811    -0.21105     0.46634
  n-local   377.26731   377.26731   377.26731     0.00000     0.00000     0.00000
  augment    17.15112    17.15112    17.15112     0.00000     0.00000     0.00000
  Kinetic   619.76927   623.15359   621.23616     0.59969     0.51422    -0.10649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77487     7.51157     8.96858     0.92096     1.83119     0.18118
  in kB       3.06930     2.35863     2.81613     0.28918     0.57499     0.05689
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.65 kB
  Total+kin.     5.106       4.143       4.706       0.199       0.607       0.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27532638 eV

  energy  without entropy=     -461.01631547  energy(sigma->0) =     -461.14582092
 
 d Force =-0.1646024E-01[-0.348E-01, 0.184E-02]  d Energy =-0.1644317E-01-0.171E-04
 d Force =-0.5506036E-01[-0.928E-01,-0.173E-01]  d Ewald  =-0.5505543E-01-0.493E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.275326  see above
  kinetic energy EKIN   =         9.029233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.53 K)
  nose potential ES     =        -9.128441
  nose kinetic   EPS    =         0.025517
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349017 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3752: real time    0.5620
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        803.44        795.16

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.6629: real time    6.0459


--------------------------------------- Iteration   3229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1252
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4814: real time    1.4820
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6569: real time    1.7026

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1751509E-01  (-0.7633398E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615470 magnetization 

  free energy =  -0.461257811285E+03  energy without entropy=  -0.461000313488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0683: real time    1.0690
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2852

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4793813E-05  (-0.4773997E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  0.6381

  free energy =  -0.461257816079E+03  energy without entropy=  -0.461000320692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1060: real time    0.1314
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8945: real time    0.8947
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0287: real time    1.0552

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5286893E-08  (-0.9944157E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0615596 magnetization 

  free energy =  -0.461257816084E+03  energy without entropy=  -0.461000320903E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2262: real time    0.2265
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -621.48815  -631.85148  -626.17566     0.81250     1.77226    -0.00524
  Hartree     7.29601     3.02205     5.50154     0.21001    -0.29312    -0.15215
  E(xc)    -439.50385  -439.54456  -439.53955    -0.01591    -0.03026     0.00650
  Local      17.18262    26.23213    21.42716    -0.56813    -0.22218     0.43442
  n-local   377.28092   377.28092   377.28092     0.00000     0.00000     0.00000
  augment    17.15200    17.15200    17.15200     0.00000     0.00000     0.00000
  Kinetic   619.74245   623.17245   621.28777     0.54357     0.54675    -0.13578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75049     7.55203     9.02267     0.98204     1.77345     0.14776
  in kB       3.06165     2.37133     2.83312     0.30836     0.55686     0.04640
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.63 kB
  Total+kin.     5.071       4.137       4.693       0.229       0.602       0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25781608 eV

  energy  without entropy=     -461.00032090  energy(sigma->0) =     -461.12906849
 
 d Force =-0.1752082E-01[-0.355E-01, 0.473E-03]  d Energy =-0.1751029E-01-0.105E-04
 d Force =-0.5567072E-01[-0.929E-01,-0.184E-01]  d Ewald  =-0.5566720E-01-0.352E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.257816  see above
  kinetic energy EKIN   =         8.917056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.05 K)
  nose potential ES     =        -9.025862
  nose kinetic   EPS    =         0.018315
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348307 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3751: real time    0.6138
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        802.85        794.92

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9263: real time    6.3953


--------------------------------------- Iteration   3230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1277
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.2693: real time    1.2698
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4453: real time    1.4933

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.1794431E-01  (-0.7355275E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616656 magnetization 

  free energy =  -0.461239871771E+03  energy without entropy=  -0.460983807914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0805: real time    1.0811
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2766: real time    1.2949

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2566128E-05  (-0.2558004E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599

  free energy =  -0.461239874337E+03  energy without entropy=  -0.460983812598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1103: real time    0.1744
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    0.8606: real time    0.8611
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9992: real time    1.0646

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.4643425E-08  (-0.4985505E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616776 magnetization 

  free energy =  -0.461239874332E+03  energy without entropy=  -0.460983812499E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0645
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.45442  -631.78645  -626.21928     0.99548     1.72118     0.00939
  Hartree     7.37383     3.00428     5.47820     0.24419    -0.32727    -0.14389
  E(xc)    -439.50374  -439.54971  -439.54559    -0.01488    -0.03299     0.00707
  Local      17.05777    26.20610    21.47887    -0.66902    -0.22897     0.40141
  n-local   377.28879   377.28879   377.28879     0.00000     0.00000     0.00000
  augment    17.15292    17.15292    17.15292     0.00000     0.00000     0.00000
  Kinetic   619.71800   623.17643   621.35522     0.48512     0.57839    -0.16115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.72165     7.58087     9.07763     1.04089     1.71034     0.11282
  in kB       3.05259     2.38039     2.85037     0.32684     0.53705     0.03543
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.62 kB
  Total+kin.     5.036       4.132       4.685       0.258       0.595       0.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23987433 eV

  energy  without entropy=     -460.98381250  energy(sigma->0) =     -461.11184342
 
 d Force =-0.1794929E-01[-0.357E-01,-0.172E-03]  d Energy =-0.1794175E-01-0.754E-05
 d Force =-0.5514754E-01[-0.920E-01,-0.183E-01]  d Ewald  =-0.5514487E-01-0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1928


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.239874  see above
  kinetic energy EKIN   =         8.822194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.10 K)
  nose potential ES     =        -8.941515
  nose kinetic   EPS    =         0.011499
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347696 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5967
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        804.53        794.53

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.7130: real time    6.1569


--------------------------------------- Iteration   3231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3475: real time    1.3478
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5229: real time    1.5601

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.1773578E-01  (-0.7321294E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0617847 magnetization 

  free energy =  -0.461222138558E+03  energy without entropy=  -0.460967412527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0497: real time    1.0499
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2375: real time    1.2591

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2794491E-05  (-0.2769061E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0617942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6227
  0.6227

  free energy =  -0.461222141352E+03  energy without entropy=  -0.460967417246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1097
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8360: real time    0.8362
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9589: real time    0.9743

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1561739E-07  (-0.6256156E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0617942 magnetization 

  free energy =  -0.461222141336E+03  energy without entropy=  -0.460967417208E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.43266  -631.70743  -626.26652     1.17083     1.66061     0.01888
  Hartree     7.44581     2.99203     5.45391     0.27567    -0.36131    -0.13519
  E(xc)    -439.50414  -439.55501  -439.55175    -0.01387    -0.03566     0.00757
  Local      16.95004    26.16927    21.52622    -0.76017    -0.23035     0.36748
  n-local   377.31064   377.31064   377.31064     0.00000     0.00000     0.00000
  augment    17.15386    17.15386    17.15386     0.00000     0.00000     0.00000
  Kinetic   619.69584   623.16553   621.43723     0.42486     0.60835    -0.18240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70790     7.61741     9.15209     1.09732     1.64164     0.07634
  in kB       3.04828     2.39186     2.87375     0.34456     0.51548     0.02397
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.61 kB
  Total+kin.     5.007       4.134       4.688       0.285       0.585       0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22214134 eV

  energy  without entropy=     -460.96741721  energy(sigma->0) =     -461.09477927
 
 d Force =-0.1774576E-01[-0.352E-01,-0.249E-03]  d Energy =-0.1773300E-01-0.128E-04
 d Force =-0.5354109E-01[-0.900E-01,-0.171E-01]  d Ewald  =-0.5353890E-01-0.219E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.222141  see above
  kinetic energy EKIN   =         8.746879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.76 K)
  nose potential ES     =        -8.877741
  nose kinetic   EPS    =         0.005790
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347213 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.5519
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6398.71 KBytes
  max/ min on nodes  :        804.69        794.34

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.7005: real time    6.0456


--------------------------------------- Iteration   3232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5071: real time    1.5075
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6824: real time    1.7220

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1693790E-01  (-0.7499197E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0618961 magnetization 

  free energy =  -0.461205203456E+03  energy without entropy=  -0.460951707982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0619: real time    1.0623
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4813636E-05  (-0.4808410E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0619058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5835
  0.5835

  free energy =  -0.461205208269E+03  energy without entropy=  -0.460951715019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8647: real time    0.8650
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9905: real time    1.0060

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2982551E-07  (-0.8335521E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0619058 magnetization 

  free energy =  -0.461205208299E+03  energy without entropy=  -0.460951714694E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.42253  -631.61535  -626.31779     1.33756     1.59008     0.02298
  Hartree     7.51059     2.98389     5.43083     0.30432    -0.39523    -0.12622
  E(xc)    -439.50549  -439.56057  -439.55783    -0.01289    -0.03820     0.00795
  Local      16.86098    26.12382    21.56719    -0.84120    -0.22537     0.33288
  n-local   377.32182   377.32182   377.32182     0.00000     0.00000     0.00000
  augment    17.15477    17.15477    17.15477     0.00000     0.00000     0.00000
  Kinetic   619.67622   623.13918   621.53307     0.36346     0.63633    -0.19952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.68486     7.63606     9.22056     1.15125     1.56761     0.03808
  in kB       3.04104     2.39772     2.89525     0.36149     0.49223     0.01196
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.60 kB
  Total+kin.     4.979       4.136       4.695       0.311       0.573       0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20520830 eV

  energy  without entropy=     -460.95171469  energy(sigma->0) =     -461.07846150
 
 d Force =-0.1694183E-01[-0.343E-01, 0.386E-03]  d Energy =-0.1693304E-01-0.879E-05
 d Force =-0.5093885E-01[-0.870E-01,-0.148E-01]  d Ewald  =-0.5093757E-01-0.128E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.205208  see above
  kinetic energy EKIN   =         8.692927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.08 K)
  nose potential ES     =        -8.836400
  nose kinetic   EPS    =         0.001819
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346862 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3789: real time    0.5608
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        805.23        795.35

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9070: real time    6.2788


--------------------------------------- Iteration   3233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1192
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.3438: real time    1.3440
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5194: real time    1.5578

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1568960E-01  (-0.7208882E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620095 magnetization 

  free energy =  -0.461189518668E+03  energy without entropy=  -0.460937139146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0522: real time    1.0525
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2428: real time    1.2607

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2858253E-05  (-0.2840634E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999

  free energy =  -0.461189521526E+03  energy without entropy=  -0.460937143834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8423: real time    0.8426
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9674: real time    0.9847

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1750141E-07  (-0.6038435E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620197 magnetization 

  free energy =  -0.461189521509E+03  energy without entropy=  -0.460937143481E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.42359  -631.51128  -626.37334     1.49477     1.50923     0.02144
  Hartree     7.56891     2.98084     5.40716     0.33002    -0.42910    -0.11705
  E(xc)    -439.50799  -439.56633  -439.56382    -0.01194    -0.04051     0.00815
  Local      16.78978    26.06930    21.60411    -0.91175    -0.21304     0.29774
  n-local   377.34370   377.34370   377.34370     0.00000     0.00000     0.00000
  augment    17.15570    17.15570    17.15570     0.00000     0.00000     0.00000
  Kinetic   619.65943   623.09784   621.64123     0.30152     0.66170    -0.21231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67444     7.65828     9.30325     1.20262     1.48829    -0.00203
  in kB       3.03777     2.40470     2.92121     0.37762     0.46732    -0.00064
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.60 kB
  Total+kin.     4.958       4.143       4.710       0.335       0.558       0.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18952151 eV

  energy  without entropy=     -460.93714348  energy(sigma->0) =     -461.06333249
 
 d Force =-0.1566664E-01[-0.328E-01, 0.151E-02]  d Energy =-0.1568679E-01 0.202E-04
 d Force =-0.4745371E-01[-0.833E-01,-0.116E-01]  d Ewald  =-0.4745289E-01-0.827E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.189522  see above
  kinetic energy EKIN   =         8.661659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.11 K)
  nose potential ES     =        -8.818824
  nose kinetic   EPS    =         0.000059
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346628 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3787: real time    0.6064
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        805.82        795.16

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    5.7154: real time    6.1210


--------------------------------------- Iteration   3234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.2701: real time    1.2704
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4468: real time    1.4850

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.1392130E-01  (-0.6939901E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0621281 magnetization 

  free energy =  -0.461175600229E+03  energy without entropy=  -0.460924214810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2900410E-05  (-0.2887933E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0621304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972

  free energy =  -0.461175603129E+03  energy without entropy=  -0.460924219334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8170: real time    0.8173
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9412: real time    0.9544

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.4532922E-08  (-0.6160864E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0621304 magnetization 

  free energy =  -0.461175603134E+03  energy without entropy=  -0.460924218948E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.43537  -631.39639  -626.43325     1.64160     1.41781     0.01404
  Hartree     7.61939     2.98161     5.38496     0.35275    -0.46296    -0.10789
  E(xc)    -439.51157  -439.57204  -439.56997    -0.01093    -0.04253     0.00819
  Local      16.73768    26.00770    21.63511    -0.97169    -0.19249     0.26235
  n-local   377.36034   377.36034   377.36034     0.00000     0.00000     0.00000
  augment    17.15660    17.15660    17.15660     0.00000     0.00000     0.00000
  Kinetic   619.64546   623.04140   621.76086     0.23971     0.68430    -0.22083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66103     7.66772     9.38315     1.25145     1.40412    -0.04414
  in kB       3.03356     2.40766     2.94630     0.39295     0.44089    -0.01386
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.61 kB
  Total+kin.     4.940       4.153       4.731       0.358       0.540       0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17560313 eV

  energy  without entropy=     -460.92421895  energy(sigma->0) =     -461.04991104
 
 d Force =-0.1393229E-01[-0.310E-01, 0.311E-02]  d Energy =-0.1391838E-01-0.139E-04
 d Force =-0.4320584E-01[-0.789E-01,-0.754E-02]  d Ewald  =-0.4320544E-01-0.394E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175603  see above
  kinetic energy EKIN   =         8.654023
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.88 K)
  nose potential ES     =        -8.825785
  nose kinetic   EPS    =         0.000783
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346582 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3806: real time    0.5596
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        804.38        795.16

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.6194: real time    5.9780


--------------------------------------- Iteration   3235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5027: real time    1.5029
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6779: real time    1.7155

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1178297E-01  (-0.7092079E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0622310 magnetization 

  free energy =  -0.461163820155E+03  energy without entropy=  -0.460913302947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2835

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5320510E-05  (-0.5310761E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0622351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  0.6639

  free energy =  -0.461163825476E+03  energy without entropy=  -0.460913310294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1138
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8735: real time    0.8738
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0008: real time    1.0165

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3605464E-07  (-0.9667168E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0622351 magnetization 

  free energy =  -0.461163825512E+03  energy without entropy=  -0.460913309783E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0611
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.45731  -631.27193  -626.49742     1.77733     1.31569     0.00059
  Hartree     7.66312     2.98728     5.36224     0.37242    -0.49687    -0.09885
  E(xc)    -439.51592  -439.57730  -439.57660    -0.00979    -0.04423     0.00807
  Local      16.70322    25.93837    21.66278    -1.02086    -0.16282     0.22689
  n-local   377.36728   377.36728   377.36728     0.00000     0.00000     0.00000
  augment    17.15746    17.15746    17.15746     0.00000     0.00000     0.00000
  Kinetic   619.63448   622.97092   621.88993     0.17872     0.70358    -0.22494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64083     7.66058     9.45418     1.29781     1.31535    -0.08824
  in kB       3.02722     2.40542     2.96861     0.40751     0.41302    -0.02771
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.81 kB
  total pressure  =      4.61 kB
  Total+kin.     4.924       4.162       4.754       0.380       0.520      -0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16382551 eV

  energy  without entropy=     -460.91330978  energy(sigma->0) =     -461.03856765
 
 d Force =-0.1180308E-01[-0.288E-01, 0.516E-02]  d Energy =-0.1177762E-01-0.255E-04
 d Force =-0.3835172E-01[-0.739E-01,-0.277E-02]  d Ewald  =-0.3835141E-01-0.311E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.163826  see above
  kinetic energy EKIN   =         8.670562
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.39 K)
  nose potential ES     =        -8.857471
  nose kinetic   EPS    =         0.004029
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346706 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3779: real time    0.5625
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        804.73        795.59

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9300: real time    6.2919


--------------------------------------- Iteration   3236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.4798: real time    1.4802
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6563: real time    1.6929

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.9405561E-02  (-0.6945847E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0623394 magnetization 

  free energy =  -0.461154419915E+03  energy without entropy=  -0.460904642374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0832: real time    1.0838
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2709: real time    1.2914

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3733892E-05  (-0.3719871E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0623422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146

  free energy =  -0.461154423649E+03  energy without entropy=  -0.460904648126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1147
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8848: real time    0.8850
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0090: real time    1.0285

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6095433E-08  (-0.7046643E-07)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0623422 magnetization 

  free energy =  -0.461154423655E+03  energy without entropy=  -0.460904647317E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1250: real time    0.1251
    FORCOR:  cpu time    0.2965: real time    0.2970
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -621.48881  -631.13928  -626.56553     1.90126     1.20286    -0.01910
  Hartree     7.69865     2.99645     5.34144     0.38899    -0.53076    -0.09016
  E(xc)    -439.52059  -439.58171  -439.58409    -0.00847    -0.04561     0.00786
  Local      16.68742    25.86333    21.68486    -1.05930    -0.12342     0.19172
  n-local   377.38022   377.38022   377.38022     0.00000     0.00000     0.00000
  augment    17.15835    17.15835    17.15835     0.00000     0.00000     0.00000
  Kinetic   619.62649   622.88688   622.02770     0.11932     0.71946    -0.22475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63025     7.65275     9.53145     1.34179     1.22253    -0.13443
  in kB       3.02389     2.40296     2.99287     0.42132     0.38388    -0.04221
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.63 kB
  Total+kin.     4.915       4.177       4.785       0.400       0.498      -0.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15442366 eV

  energy  without entropy=     -460.90464732  energy(sigma->0) =     -461.02953549
 
 d Force =-0.9369162E-02[-0.263E-01, 0.755E-02]  d Energy =-0.9401857E-02 0.327E-04
 d Force =-0.3305077E-01[-0.686E-01, 0.253E-02]  d Ewald  =-0.3305073E-01-0.414E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.154424  see above
  kinetic energy EKIN   =         8.711374
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.66 K)
  nose potential ES     =        -8.913474
  nose kinetic   EPS    =         0.009595
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346929 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5659
    FEWALD:  cpu time    0.0239: real time    0.0263

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        805.43        796.25

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    5.9286: real time    6.3179


--------------------------------------- Iteration   3237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.2426
    SETDIJ:  cpu time    0.0265: real time    0.0346
     EDDAV:  cpu time    1.5197: real time    1.5228
       DOS:  cpu time    0.0024: real time    0.0066
    CHARGE:  cpu time    0.0583: real time    0.0746
    MIXING:  cpu time    0.0044: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time    1.6938: real time    1.9088

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.6706195E-02  (-0.7347469E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624443 magnetization 

  free energy =  -0.461147717454E+03  energy without entropy=  -0.460898547500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1779
    SETDIJ:  cpu time    0.0260: real time    0.0281
     EDDAV:  cpu time    1.0729: real time    1.0788
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.3424

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4824740E-05  (-0.4808146E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.461147722279E+03  energy without entropy=  -0.460898556350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1171
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8520: real time    0.8522
       DOS:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.9788: real time    0.9986

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2402021E-07  (-0.9211697E-07)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0624380 magnetization 

  free energy =  -0.461147722303E+03  energy without entropy=  -0.460898554838E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.52917  -630.99984  -626.63712     2.01281     1.07948    -0.04521
  Hartree     7.72722     3.01024     5.32040     0.40241    -0.56472    -0.08186
  E(xc)    -439.52524  -439.58518  -439.59269    -0.00698    -0.04663     0.00761
  Local      16.68845    25.78190    21.70396    -1.08705    -0.07347     0.15694
  n-local   377.39654   377.39654   377.39654     0.00000     0.00000     0.00000
  augment    17.15914    17.15914    17.15914     0.00000     0.00000     0.00000
  Kinetic   619.62139   622.79050   622.17215     0.06217     0.73154    -0.22018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62683     7.64180     9.61087     1.38337     1.12620    -0.18271
  in kB       3.02282     2.39952     3.01781     0.43438     0.35363    -0.05737
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.64 kB
  Total+kin.     4.912       4.196       4.822       0.419       0.473      -0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14772230 eV

  energy  without entropy=     -460.89855484  energy(sigma->0) =     -461.02313857
 
 d Force =-0.6715049E-02[-0.236E-01, 0.102E-01]  d Energy =-0.6701352E-02-0.137E-04
 d Force =-0.2748495E-01[-0.632E-01, 0.819E-02]  d Ewald  =-0.2748520E-01 0.244E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147722  see above
  kinetic energy EKIN   =         8.776115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.67 K)
  nose potential ES     =        -8.992787
  nose kinetic   EPS    =         0.017044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347350 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5628
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.55 KBytes
  max/ min on nodes  :        805.08        796.52

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    5.8960: real time    6.5266


--------------------------------------- Iteration   3238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5185: real time    1.5187
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6940: real time    1.7336

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3921155E-02  (-0.7643994E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625288 magnetization 

  free energy =  -0.461143801124E+03  energy without entropy=  -0.460895108975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0835: real time    1.0837
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2712: real time    1.2914

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5233320E-05  (-0.5241405E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6707
  0.6707

  free energy =  -0.461143806357E+03  energy without entropy=  -0.460895115360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8279: real time    0.8284
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9479: real time    0.9699

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.4675076E-07  (-0.8364096E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0625207 magnetization 

  free energy =  -0.461143806404E+03  energy without entropy=  -0.460895114534E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.57766  -630.85513  -626.71151     2.11147     0.94582    -0.07786
  Hartree     7.74741     3.02726     5.30142     0.41264    -0.59869    -0.07420
  E(xc)    -439.52959  -439.58787  -439.60242    -0.00540    -0.04724     0.00735
  Local      16.70709    25.69612    21.71777    -1.10424    -0.01259     0.12298
  n-local   377.40800   377.40800   377.40800     0.00000     0.00000     0.00000
  augment    17.15981    17.15981    17.15981     0.00000     0.00000     0.00000
  Kinetic   619.61914   622.68240   622.32230     0.00813     0.73991    -0.21144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62271     7.61910     9.68386     1.42261     1.02721    -0.23317
  in kB       3.02153     2.39239     3.04073     0.44670     0.32254    -0.07322
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.66 kB
  Total+kin.     4.914       4.216       4.862       0.437       0.445      -0.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14380640 eV

  energy  without entropy=     -460.89511453  energy(sigma->0) =     -461.01946047
 
 d Force =-0.3890501E-02[-0.208E-01, 0.130E-01]  d Energy =-0.3915899E-02 0.254E-04
 d Force =-0.2182916E-01[-0.577E-01, 0.140E-01]  d Ewald  =-0.2182921E-01 0.500E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.143806  see above
  kinetic energy EKIN   =         8.864001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.40 K)
  nose potential ES     =        -9.093811
  nose kinetic   EPS    =         0.025736
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347880 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5592
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6406.33 KBytes
  max/ min on nodes  :        804.26        797.73

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.9054: real time    6.2604


--------------------------------------- Iteration   3239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.4844: real time    1.4848
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6609: real time    1.6978

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1115862E-02  (-0.6940114E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0626021 magnetization 

  free energy =  -0.461142690495E+03  energy without entropy=  -0.460894342593E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0739: real time    1.0749
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2852

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3755677E-05  (-0.3730021E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0625900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  0.5653

  free energy =  -0.461142694250E+03  energy without entropy=  -0.460894347849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1100
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8409: real time    0.8414
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9654: real time    0.9803

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5755737E-08  (-0.7889131E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0625900 magnetization 

  free energy =  -0.461142694245E+03  energy without entropy=  -0.460894347310E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.63351  -630.70668  -626.78784     2.19683     0.80236    -0.11717
  Hartree     7.76065     3.04861     5.28279     0.41969    -0.63263    -0.06733
  E(xc)    -439.53356  -439.59025  -439.61301    -0.00379    -0.04744     0.00706
  Local      16.74113    25.60535    21.72818    -1.11104     0.05959     0.09016
  n-local   377.41723   377.41723   377.41723     0.00000     0.00000     0.00000
  augment    17.16037    17.16037    17.16037     0.00000     0.00000     0.00000
  Kinetic   619.61963   622.56415   622.47668    -0.04229     0.74428    -0.19851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62046     7.58730     9.75291     1.45940     0.92615    -0.28579
  in kB       3.02082     2.38241     3.06241     0.45825     0.29081    -0.08974
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.69 kB
  Total+kin.     4.921       4.239       4.907       0.454       0.416      -0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14269424 eV

  energy  without entropy=     -460.89434731  energy(sigma->0) =     -461.01852078
 
 d Force =-0.1101748E-02[-0.182E-01, 0.160E-01]  d Energy =-0.1112159E-02 0.104E-04
 d Force =-0.1628247E-01[-0.524E-01, 0.199E-01]  d Ewald  =-0.1628260E-01 0.134E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2171


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.142694  see above
  kinetic energy EKIN   =         8.973627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.81 K)
  nose potential ES     =        -9.214376
  nose kinetic   EPS    =         0.034885
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348559 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5988
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        804.38        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    5.8793: real time    6.2893


--------------------------------------- Iteration   3240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5589: real time    1.5594
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7344: real time    1.7763

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1532634E-02  (-0.7074194E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626617 magnetization 

  free energy =  -0.461144226884E+03  energy without entropy=  -0.460896092613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2834

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6405519E-05  (-0.6376550E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6489
  0.6489

  free energy =  -0.461144233290E+03  energy without entropy=  -0.460896100362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1230
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9523: real time    0.9525
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0804: real time    1.1052

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4276490E-07  (-0.1216305E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0626511 magnetization 

  free energy =  -0.461144233333E+03  energy without entropy=  -0.460896099298E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -621.69584  -630.55607  -626.86506     2.26858     0.64970    -0.16323
  Hartree     7.76568     3.07292     5.26643     0.42355    -0.66657    -0.06148
  E(xc)    -439.53733  -439.59283  -439.62398    -0.00224    -0.04727     0.00671
  Local      16.79104    25.51173    21.73304    -1.10776     0.14327     0.05896
  n-local   377.41699   377.41699   377.41699     0.00000     0.00000     0.00000
  augment    17.16084    17.16084    17.16084     0.00000     0.00000     0.00000
  Kinetic   619.62281   622.43660   622.63461    -0.08833     0.74479    -0.18159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61270     7.53869     9.81139     1.49380     0.82392    -0.34062
  in kB       3.01838     2.36715     3.08077     0.46905     0.25871    -0.10696
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.71 kB
  Total+kin.     4.930       4.261       4.952       0.469       0.384      -0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14423333 eV

  energy  without entropy=     -460.89609930  energy(sigma->0) =     -461.02016632
 
 d Force = 0.1533976E-02[-0.157E-01, 0.187E-01]  d Energy = 0.1539088E-02-0.511E-05
 d Force =-0.1103521E-01[-0.475E-01, 0.255E-01]  d Ewald  =-0.1103525E-01 0.407E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.144233  see above
  kinetic energy EKIN   =         9.103017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.83 K)
  nose potential ES     =        -9.351777
  nose kinetic   EPS    =         0.043622
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349372 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5900
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.69 KBytes
  max/ min on nodes  :        805.27        797.81

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
     LOOP+:  cpu time    6.0568: real time    6.4930


--------------------------------------- Iteration   3241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5748: real time    1.5751
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7501: real time    1.7922

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4058343E-02  (-0.6993505E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627142 magnetization 

  free energy =  -0.461148291633E+03  energy without entropy=  -0.460900240789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0690: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0592
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2767

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7070697E-05  (-0.7063587E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.6502

  free energy =  -0.461148298704E+03  energy without entropy=  -0.460900248340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1027
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9039: real time    0.9044
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0256: real time    1.0354

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5805032E-07  (-0.1222545E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627002 magnetization 

  free energy =  -0.461148298762E+03  energy without entropy=  -0.460900248293E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2941: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.76377  -630.40493  -626.94202     2.32652     0.48867    -0.21611
  Hartree     7.76399     3.10121     5.25102     0.42422    -0.70033    -0.05676
  E(xc)    -439.54116  -439.59596  -439.63472    -0.00081    -0.04678     0.00622
  Local      16.85441    25.41464    21.73364    -1.09467     0.23839     0.02978
  n-local   377.42576   377.42576   377.42576     0.00000     0.00000     0.00000
  augment    17.16119    17.16119    17.16119     0.00000     0.00000     0.00000
  Kinetic   619.62840   622.30143   622.79488    -0.12940     0.74136    -0.16079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61732     7.49185     9.87825     1.52586     0.72130    -0.39766
  in kB       3.01983     2.35244     3.10177     0.47912     0.22649    -0.12487
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.75 kB
  Total+kin.     4.946       4.287       5.004       0.483       0.351      -0.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14829876 eV

  energy  without entropy=     -460.90024829  energy(sigma->0) =     -461.02427353
 
 d Force = 0.4070237E-02[-0.133E-01, 0.214E-01]  d Energy = 0.4065429E-02 0.481E-05
 d Force =-0.6267849E-02[-0.432E-01, 0.307E-01]  d Ewald  =-0.6267477E-02-0.373E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.148299  see above
  kinetic energy EKIN   =         9.249760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.39 K)
  nose potential ES     =        -9.502820
  nose kinetic   EPS    =         0.051082
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350276 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3748: real time    0.5599
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        805.16        797.54

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    6.0154: real time    6.3702


--------------------------------------- Iteration   3242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1191
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5591: real time    1.5595
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7347: real time    1.7757

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6356605E-02  (-0.6644660E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0627578 magnetization 

  free energy =  -0.461154655309E+03  energy without entropy=  -0.460906560996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0683: real time    1.0685
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2720

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6649963E-05  (-0.6639137E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0627332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156

  free energy =  -0.461154661959E+03  energy without entropy=  -0.460906567308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8868: real time    0.8884
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0099: real time    1.0331

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4773983E-07  (-0.1182021E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0627332 magnetization 

  free energy =  -0.461154662007E+03  energy without entropy=  -0.460906566877E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.83631  -630.25488  -627.01737     2.37057     0.32022    -0.27584
  Hartree     7.75437     3.13226     5.23844     0.42176    -0.73384    -0.05343
  E(xc)    -439.54536  -439.59950  -439.64472     0.00049    -0.04602     0.00557
  Local      16.93158    25.31597    21.72772    -1.07225     0.34473     0.00322
  n-local   377.42674   377.42674   377.42674     0.00000     0.00000     0.00000
  augment    17.16136    17.16136    17.16136     0.00000     0.00000     0.00000
  Kinetic   619.63603   622.15966   622.95680    -0.16489     0.73425    -0.13646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61691     7.43012     9.93749     1.55567     0.61935    -0.45694
  in kB       3.01971     2.33305     3.12037     0.48848     0.19448    -0.14348
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.78 kB
  Total+kin.     4.965       4.311       5.058       0.496       0.316      -0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15466201 eV

  energy  without entropy=     -460.90656688  energy(sigma->0) =     -461.03061444
 
 d Force = 0.6363308E-02[-0.112E-01, 0.239E-01]  d Energy = 0.6363245E-02 0.624E-07
 d Force =-0.2156125E-02[-0.396E-01, 0.353E-01]  d Ewald  =-0.2155619E-02-0.506E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.154662  see above
  kinetic energy EKIN   =         9.410787
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.39 K)
  nose potential ES     =        -9.663882
  nose kinetic   EPS    =         0.056488
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351269 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5561
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        804.73        797.34

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    5.9791: real time    6.3423


--------------------------------------- Iteration   3243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5713: real time    1.5715
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7474: real time    1.7876

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.8243352E-02  (-0.6695537E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627718 magnetization 

  free energy =  -0.461162905312E+03  energy without entropy=  -0.460914642271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0797: real time    1.0800
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2702: real time    1.2977

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7722248E-05  (-0.7719277E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7418
  0.7418

  free energy =  -0.461162913034E+03  energy without entropy=  -0.460914650157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9429: real time    0.9430
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0695: real time    1.0845

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8657571E-07  (-0.1384292E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627522 magnetization 

  free energy =  -0.461162913120E+03  energy without entropy=  -0.460914650282E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.91247  -630.10753  -627.08969     2.40079     0.14554    -0.34243
  Hartree     7.73856     3.16709     5.22725     0.41619    -0.76694    -0.05167
  E(xc)    -439.55006  -439.60288  -439.65370     0.00166    -0.04496     0.00477
  Local      17.01974    25.21502    21.71664    -1.04094     0.46185    -0.02019
  n-local   377.43194   377.43194   377.43194     0.00000     0.00000     0.00000
  augment    17.16144    17.16144    17.16144     0.00000     0.00000     0.00000
  Kinetic   619.64557   622.01333   623.11918    -0.19444     0.72352    -0.10869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62324     7.36692    10.00157     1.58325     0.51900    -0.51821
  in kB       3.02169     2.31321     3.14049     0.49714     0.16297    -0.16272
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.81 kB
  Total+kin.     4.988       4.337       5.116       0.508       0.279      -0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16291312 eV

  energy  without entropy=     -460.91465028  energy(sigma->0) =     -461.03878170
 
 d Force = 0.8242610E-02[-0.958E-02, 0.261E-01]  d Energy = 0.8251113E-02-0.850E-05
 d Force = 0.1126204E-02[-0.369E-01, 0.391E-01]  d Ewald  = 0.1127145E-02-0.941E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.162913  see above
  kinetic energy EKIN   =         9.582336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.72 K)
  nose potential ES     =        -9.830990
  nose kinetic   EPS    =         0.059239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352328 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5592
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6405.12 KBytes
  max/ min on nodes  :        805.20        797.15

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    6.0821: real time    6.4407


--------------------------------------- Iteration   3244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5948: real time    1.5950
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7697: real time    1.8104

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.9615449E-02  (-0.7107392E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0627885 magnetization 

  free energy =  -0.461172528483E+03  energy without entropy=  -0.460923974583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0845: real time    1.0847
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2723: real time    1.2949

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9310739E-05  (-0.9298516E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0627681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615

  free energy =  -0.461172537794E+03  energy without entropy=  -0.460923985085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1141
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9423: real time    0.9425
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0552: real time    1.0853

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9835958E-07  (-0.1602551E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0627681 magnetization 

  free energy =  -0.461172537892E+03  energy without entropy=  -0.460923983652E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -621.99117  -629.96447  -627.15749     2.41736    -0.03405    -0.41583
  Hartree     7.71502     3.20427     5.21974     0.40762    -0.79960    -0.05165
  E(xc)    -439.55510  -439.60521  -439.66177     0.00270    -0.04357     0.00389
  Local      17.11937    25.11372    21.69772    -1.00140     0.58906    -0.03993
  n-local   377.43946   377.43946   377.43946     0.00000     0.00000     0.00000
  augment    17.16149    17.16149    17.16149     0.00000     0.00000     0.00000
  Kinetic   619.65684   621.86362   623.28173    -0.21767     0.70959    -0.07777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63441     7.30139    10.06938     1.60862     0.42142    -0.58129
  in kB       3.02520     2.29263     3.16178     0.50511     0.13233    -0.18253
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.85 kB
  Total+kin.     5.015       4.363       5.178       0.519       0.240      -0.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17253789 eV

  energy  without entropy=     -460.92398365  energy(sigma->0) =     -461.04826077
 
 d Force = 0.9607096E-02[-0.852E-02, 0.277E-01]  d Energy = 0.9624772E-02-0.177E-04
 d Force = 0.3439976E-02[-0.352E-01, 0.421E-01]  d Ewald  = 0.3441368E-02-0.139E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.172538  see above
  kinetic energy EKIN   =         9.760035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.24 K)
  nose potential ES     =        -9.999910
  nose kinetic   EPS    =         0.058984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353429 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3756: real time    0.5518
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6406.52 KBytes
  max/ min on nodes  :        805.04        797.77

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
     LOOP+:  cpu time    6.0760: real time    6.4596


--------------------------------------- Iteration   3245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5720: real time    1.5724
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7476: real time    1.7930

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1037556E-01  (-0.7095119E-04)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0628110 magnetization 

  free energy =  -0.461182913353E+03  energy without entropy=  -0.460933952604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0811: real time    1.0816
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2746: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7200171E-05  (-0.7179983E-05)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0627909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  0.6847

  free energy =  -0.461182920553E+03  energy without entropy=  -0.460933958655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9233: real time    0.9235
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0490: real time    1.0664

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6914706E-07  (-0.1277890E-06)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0627909 magnetization 

  free energy =  -0.461182920622E+03  energy without entropy=  -0.460933959395E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3330: real time    0.3331
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2918: real time    0.2920
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -622.07134  -629.82724  -627.21924     2.42064    -0.21704    -0.49599
  Hartree     7.68616     3.24500     5.21414     0.39608    -0.83164    -0.05358
  E(xc)    -439.56006  -439.60580  -439.66932     0.00358    -0.04185     0.00295
  Local      17.22676    25.01116    21.67275    -0.95402     0.72543    -0.05541
  n-local   377.44703   377.44703   377.44703     0.00000     0.00000     0.00000
  augment    17.16161    17.16161    17.16161     0.00000     0.00000     0.00000
  Kinetic   619.66996   621.71289   623.44306    -0.23449     0.69260    -0.04386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64863     7.23315    10.13854     1.63179     0.32750    -0.64589
  in kB       3.02966     2.27121     3.18350     0.51238     0.10284    -0.20281
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.89 kB
  Total+kin.     5.044       4.388       5.241       0.529       0.201      -0.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18292062 eV

  energy  without entropy=     -460.93395939  energy(sigma->0) =     -461.05844001
 
 d Force = 0.1038321E-01[-0.804E-02, 0.288E-01]  d Energy = 0.1038273E-01 0.477E-06
 d Force = 0.4685106E-02[-0.346E-01, 0.439E-01]  d Ewald  = 0.4686774E-02-0.167E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.182921  see above
  kinetic energy EKIN   =         9.938985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.80 K)
  nose potential ES     =       -10.166258
  nose kinetic   EPS    =         0.055681
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354513 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5646
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.51 KBytes
  max/ min on nodes  :        805.82        797.81

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time    6.0612: real time    6.4345


--------------------------------------- Iteration   3246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5211: real time    1.5216
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6966: real time    1.7353

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.1059029E-01  (-0.7306725E-04)
 number of electron     250.0000031 magnetization 
 augmentation part        2.0628444 magnetization 

  free energy =  -0.461193510845E+03  energy without entropy=  -0.460944033088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6432782E-05  (-0.6424775E-05)
 number of electron     250.0000031 magnetization 
 augmentation part        2.0628179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895

  free energy =  -0.461193517277E+03  energy without entropy=  -0.460944039730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1235
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9083: real time    0.9088
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0387: real time    1.0619

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4218327E-07  (-0.1192286E-06)
 number of electron     250.0000031 magnetization 
 augmentation part        2.0628179 magnetization 

  free energy =  -0.461193517320E+03  energy without entropy=  -0.460944038675E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.15189  -629.69731  -627.27344     2.41111    -0.40177    -0.58277
  Hartree     7.65034     3.28769     5.21269     0.38169    -0.86277    -0.05762
  E(xc)    -439.56420  -439.60439  -439.67686     0.00425    -0.03980     0.00197
  Local      17.34229    24.90948    21.63910    -0.89946     0.86957    -0.06604
  n-local   377.44965   377.44965   377.44965     0.00000     0.00000     0.00000
  augment    17.16180    17.16180    17.16180     0.00000     0.00000     0.00000
  Kinetic   619.68481   621.56218   623.60268    -0.24483     0.67298    -0.00746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66130     7.15761    10.20412     1.65276     0.23822    -0.71191
  in kB       3.03364     2.24749     3.20409     0.51897     0.07480    -0.22354
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.93 kB
  Total+kin.     5.074       4.410       5.303       0.538       0.161      -0.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19351732 eV

  energy  without entropy=     -460.94403868  energy(sigma->0) =     -461.06877800
 
 d Force = 0.1058698E-01[-0.810E-02, 0.293E-01]  d Energy = 0.1059670E-01-0.972E-05
 d Force = 0.4805413E-02[-0.351E-01, 0.447E-01]  d Ewald  = 0.4807574E-02-0.216E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.193517  see above
  kinetic energy EKIN   =        10.113942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.23 K)
  nose potential ES     =       -10.325619
  nose kinetic   EPS    =         0.049614
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355580 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5609
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        805.51        797.34

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
     LOOP+:  cpu time    5.9899: real time    6.3702


--------------------------------------- Iteration   3247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1244
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5643: real time    1.5647
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7400: real time    1.7845

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1015710E-01  (-0.7855272E-04)
 number of electron     250.0000030 magnetization 
 augmentation part        2.0628769 magnetization 

  free energy =  -0.461203674378E+03  energy without entropy=  -0.460953581226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1147
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0718: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7546402E-05  (-0.7518170E-05)
 number of electron     250.0000030 magnetization 
 augmentation part        2.0628513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571

  free energy =  -0.461203681925E+03  energy without entropy=  -0.460953586147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9293: real time    0.9297
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0480: real time    1.0712

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4899266E-07  (-0.1347861E-06)
 number of electron     250.0000030 magnetization 
 augmentation part        2.0628513 magnetization 

  free energy =  -0.461203681974E+03  energy without entropy=  -0.460953587806E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.23174  -629.57603  -627.31865     2.38943    -0.58647    -0.67601
  Hartree     7.60982     3.33338     5.21410     0.36453    -0.89264    -0.06397
  E(xc)    -439.56673  -439.60154  -439.68464     0.00474    -0.03746     0.00091
  Local      17.46240    24.80801    21.59798    -0.83814     1.01992    -0.07121
  n-local   377.45445   377.45445   377.45445     0.00000     0.00000     0.00000
  augment    17.16204    17.16204    17.16204     0.00000     0.00000     0.00000
  Kinetic   619.70117   621.41387   623.75927    -0.24901     0.65104     0.03127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67992     7.08269    10.27307     1.67153     0.15439    -0.77900
  in kB       3.03949     2.22396     3.22574     0.52486     0.04848    -0.24460
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.97 kB
  Total+kin.     5.105       4.429       5.365       0.546       0.120      -0.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20368197 eV

  energy  without entropy=     -460.95358781  energy(sigma->0) =     -461.07863489
 
 d Force = 0.1015877E-01[-0.887E-02, 0.292E-01]  d Energy = 0.1016465E-01-0.588E-05
 d Force = 0.3781430E-02[-0.367E-01, 0.443E-01]  d Ewald  = 0.3783960E-02-0.253E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.203682  see above
  kinetic energy EKIN   =        10.279392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.38 K)
  nose potential ES     =       -10.473676
  nose kinetic   EPS    =         0.041382
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356584 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5781
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        805.39        797.50

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0384: real time    6.4335


--------------------------------------- Iteration   3248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5753: real time    1.5761
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7504: real time    1.7925

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.9108539E-02  (-0.8797210E-04)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0629151 magnetization 

  free energy =  -0.461212790464E+03  energy without entropy=  -0.460961990512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8786595E-05  (-0.8763377E-05)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0628912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.6803

  free energy =  -0.461212799250E+03  energy without entropy=  -0.460962001578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9427: real time    0.9429
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0593: real time    1.0828

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7574818E-07  (-0.1550809E-06)
 number of electron     250.0000027 magnetization 
 augmentation part        2.0628912 magnetization 

  free energy =  -0.461212799326E+03  energy without entropy=  -0.460961999226E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.30986  -629.46464  -627.35356     2.35639    -0.76927    -0.77548
  Hartree     7.56312     3.38077     5.21983     0.34480    -0.92105    -0.07269
  E(xc)    -439.56715  -439.59848  -439.69262     0.00506    -0.03485    -0.00023
  Local      17.58735    24.70867    21.54756    -0.77088     1.17477    -0.07038
  n-local   377.46273   377.46273   377.46273     0.00000     0.00000     0.00000
  augment    17.16234    17.16234    17.16234     0.00000     0.00000     0.00000
  Kinetic   619.71915   621.26883   623.91243    -0.24722     0.62738     0.07185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70618     7.00872    10.34724     1.68815     0.07698    -0.84692
  in kB       3.04774     2.20074     3.24903     0.53008     0.02417    -0.26593
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.00 kB
  Total+kin.     5.137       4.444       5.426       0.554       0.080      -0.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21279933 eV

  energy  without entropy=     -460.96199923  energy(sigma->0) =     -461.08739928
 
 d Force = 0.9080089E-02[-0.102E-01, 0.284E-01]  d Energy = 0.9117352E-02-0.373E-04
 d Force = 0.1639411E-02[-0.394E-01, 0.427E-01]  d Ewald  = 0.1642168E-02-0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.212799  see above
  kinetic energy EKIN   =        10.429772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.05 K)
  nose potential ES     =       -10.606349
  nose kinetic   EPS    =         0.031848
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357528 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6058
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        805.66        797.27

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.0580: real time    6.4802


--------------------------------------- Iteration   3249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1289
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5869: real time    1.5873
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0614
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7624: real time    1.8139

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.7386554E-02  (-0.9767487E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0629580 magnetization 

  free energy =  -0.461220185804E+03  energy without entropy=  -0.460968608090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0838: real time    1.0840
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2918

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1154881E-04  (-0.1152859E-04)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0629454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389

  free energy =  -0.461220197353E+03  energy without entropy=  -0.460968617733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0179: real time    1.0183
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1451: real time    1.1618

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1242552E-06  (-0.2001012E-06)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0629454 magnetization 

  free energy =  -0.461220197477E+03  energy without entropy=  -0.460968619170E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0608
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3334: real time    0.3337
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.38531  -629.36420  -627.37704     2.31293    -0.94827    -0.88093
  Hartree     7.51281     3.43057     5.22920     0.32261    -0.94778    -0.08398
  E(xc)    -439.56552  -439.59671  -439.70038     0.00531    -0.03201    -0.00143
  Local      17.71343    24.61110    21.48844    -0.69823     1.33229    -0.06296
  n-local   377.47201   377.47201   377.47201     0.00000     0.00000     0.00000
  augment    17.16276    17.16276    17.16276     0.00000     0.00000     0.00000
  Kinetic   619.73859   621.12928   624.06103    -0.24013     0.60243     0.11398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73727     6.93331    10.42452     1.70249     0.00666    -0.91532
  in kB       3.05750     2.17706     3.27330     0.53458     0.00209    -0.28741
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.04 kB
  Total+kin.     5.168       4.453       5.485       0.561       0.039      -0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22019748 eV

  energy  without entropy=     -460.96861917  energy(sigma->0) =     -461.09440832
 
 d Force = 0.7424596E-02[-0.121E-01, 0.270E-01]  d Energy = 0.7398151E-02 0.264E-04
 d Force =-0.1526027E-02[-0.431E-01, 0.400E-01]  d Ewald  =-0.1523040E-02-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1972


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.220197  see above
  kinetic energy EKIN   =        10.559796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.09 K)
  nose potential ES     =       -10.719928
  nose kinetic   EPS    =         0.022045
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358285 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3779: real time    0.6048
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6405.47 KBytes
  max/ min on nodes  :        805.47        797.38

    ORTHCH:  cpu time    0.1026: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.1685: real time    6.5964


--------------------------------------- Iteration   3250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1217
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5618: real time    1.5620
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7371: real time    1.7788

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5229255E-02  (-0.1056033E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0630205 magnetization 

  free energy =  -0.461225426608E+03  energy without entropy=  -0.460973013458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0704: real time    1.0707
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1237059E-04  (-0.1236797E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0630070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

  free energy =  -0.461225438978E+03  energy without entropy=  -0.460973028565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0431: real time    1.0434
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1698: real time    1.1925

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1325047E-06  (-0.2154683E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0630070 magnetization 

  free energy =  -0.461225439111E+03  energy without entropy=  -0.460973025776E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0626
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2286
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.45720  -629.27561  -627.38817     2.26009    -1.12153    -0.99202
  Hartree     7.45720     3.48143     5.24329     0.29823    -0.97258    -0.09783
  E(xc)    -439.56261  -439.59725  -439.70734     0.00554    -0.02903    -0.00268
  Local      17.84155    24.51708    21.41925    -0.62110     1.49025    -0.04857
  n-local   377.48232   377.48232   377.48232     0.00000     0.00000     0.00000
  augment    17.16322    17.16322    17.16322     0.00000     0.00000     0.00000
  Kinetic   619.75891   620.99639   624.20444    -0.22824     0.57687     0.15704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77189     6.85608    10.50552     1.71453    -0.05602    -0.98406
  in kB       3.06837     2.15280     3.29873     0.53836    -0.01759    -0.30899
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.22 kB
  total pressure  =      5.06 kB
  Total+kin.     5.197       4.455       5.540       0.567      -0.000      -0.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22543911 eV

  energy  without entropy=     -460.97302578  energy(sigma->0) =     -461.09923244
 
 d Force = 0.5241538E-02[-0.145E-01, 0.250E-01]  d Energy = 0.5241634E-02-0.958E-07
 d Force =-0.5566017E-02[-0.475E-01, 0.364E-01]  d Ewald  =-0.5562740E-02-0.328E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.225439  see above
  kinetic energy EKIN   =        10.664669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.35 K)
  nose potential ES     =       -10.811208
  nose kinetic   EPS    =         0.013061
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358917 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3776: real time    0.5592
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6406.21 KBytes
  max/ min on nodes  :        804.84        797.85

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.1581: real time    6.5249


--------------------------------------- Iteration   3251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1178
    SETDIJ:  cpu time    0.0264: real time    0.0274
     EDDAV:  cpu time    1.5500: real time    1.5502
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7262: real time    1.7641

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2649764E-02  (-0.1066174E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0630853 magnetization 

  free energy =  -0.461228088742E+03  energy without entropy=  -0.460974809550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1136
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0719: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2505: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1096980E-04  (-0.1094206E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0630717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390

  free energy =  -0.461228099712E+03  energy without entropy=  -0.460974816444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1149
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0187: real time    1.0189
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1415: real time    1.1628

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.8968846E-07  (-0.2017076E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0630717 magnetization 

  free energy =  -0.461228099802E+03  energy without entropy=  -0.460974819590E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.52480  -629.19958  -627.38631     2.19903    -1.28717    -1.10838
  Hartree     7.39894     3.53379     5.26143     0.27182    -0.99505    -0.11428
  E(xc)    -439.55965  -439.60013  -439.71284     0.00575    -0.02601    -0.00397
  Local      17.96851    24.42616    21.34075    -0.53999     1.64625    -0.02676
  n-local   377.49629   377.49629   377.49629     0.00000     0.00000     0.00000
  augment    17.16371    17.16371    17.16371     0.00000     0.00000     0.00000
  Kinetic   619.77924   620.87259   624.34149    -0.21245     0.55125     0.20058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81075     6.78134    10.59303     1.72416    -0.11072    -1.05281
  in kB       3.08057     2.12934     3.32621     0.54138    -0.03477    -0.33058
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.09 kB
  Total+kin.     5.224       4.449       5.592       0.572      -0.039      -0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22809980 eV

  energy  without entropy=     -460.97481959  energy(sigma->0) =     -461.10145970
 
 d Force = 0.2649604E-02[-0.172E-01, 0.225E-01]  d Energy = 0.2660691E-02-0.111E-04
 d Force =-0.1029429E-01[-0.526E-01, 0.320E-01]  d Ewald  =-0.1029074E-01-0.355E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1945


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.228100  see above
  kinetic energy EKIN   =        10.740410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  333.70 K)
  nose potential ES     =       -10.877602
  nose kinetic   EPS    =         0.005907
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359385 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5344
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.94 KBytes
  max/ min on nodes  :        804.22        797.93

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1062: real time    6.4431


--------------------------------------- Iteration   3252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1173
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.6074: real time    1.6076
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7833: real time    1.8202

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2726312E-03  (-0.1108245E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631512 magnetization 

  free energy =  -0.461227827081E+03  energy without entropy=  -0.460973669532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1134
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0499: real time    1.0501
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2564

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1300254E-04  (-0.1297623E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.7368

  free energy =  -0.461227840083E+03  energy without entropy=  -0.460973683591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0754: real time    1.0756
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    1.1997: real time    1.2243

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1326193E-06  (-0.2209230E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0631420 magnetization 

  free energy =  -0.461227840216E+03  energy without entropy=  -0.460973681351E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.58749  -629.13662  -627.37112     2.13095    -1.44341    -1.22957
  Hartree     7.33630     3.58670     5.28403     0.24356    -1.01498    -0.13345
  E(xc)    -439.55791  -439.60435  -439.71647     0.00587    -0.02303    -0.00530
  Local      18.09577    24.33920    21.25270    -0.45562     1.79796     0.00297
  n-local   377.50956   377.50956   377.50956     0.00000     0.00000     0.00000
  augment    17.16428    17.16428    17.16428     0.00000     0.00000     0.00000
  Kinetic   619.79892   620.75964   624.47106    -0.19351     0.52643     0.24379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84793     6.70693    10.68255     1.73125    -0.15704    -1.12155
  in kB       3.09225     2.10597     3.35432     0.54361    -0.04931    -0.35217
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.11 kB
  Total+kin.     5.245       4.436       5.638       0.577      -0.075      -0.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22784022 eV

  energy  without entropy=     -460.97368135  energy(sigma->0) =     -461.10076078
 
 d Force =-0.2474892E-03[-0.202E-01, 0.197E-01]  d Energy =-0.2595858E-03 0.121E-04
 d Force =-0.1547688E-01[-0.580E-01, 0.270E-01]  d Ewald  =-0.1547330E-01-0.358E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.227840  see above
  kinetic energy EKIN   =        10.784057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.05 K)
  nose potential ES     =       -10.917244
  nose kinetic   EPS    =         0.001391
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359636 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5584
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6404.61 KBytes
  max/ min on nodes  :        803.48        797.15

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.2108: real time    6.5675


--------------------------------------- Iteration   3253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5490: real time    1.5494
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7250: real time    1.7665

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3341258E-02  (-0.1038124E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632290 magnetization 

  free energy =  -0.461224498825E+03  energy without entropy=  -0.460969482085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0369: real time    1.0371
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2247: real time    1.2439

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.7542608E-05  (-0.7520580E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7361
  0.7361

  free energy =  -0.461224506368E+03  energy without entropy=  -0.460969482907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9129: real time    0.9131
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0392: real time    1.0555

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.5895117E-07  (-0.1500954E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632190 magnetization 

  free energy =  -0.461224506427E+03  energy without entropy=  -0.460969486931E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.64483  -629.08700  -627.34257     2.05708    -1.58860    -1.35508
  Hartree     7.27214     3.64029     5.31103     0.21377    -1.03195    -0.15513
  E(xc)    -439.55829  -439.60858  -439.71821     0.00588    -0.02012    -0.00662
  Local      18.22016    24.25581    21.15571    -0.36862     1.94282     0.04063
  n-local   377.52178   377.52178   377.52178     0.00000     0.00000     0.00000
  augment    17.16491    17.16491    17.16491     0.00000     0.00000     0.00000
  Kinetic   619.81736   620.65978   624.59158    -0.17254     0.50301     0.28611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88173     6.63549    10.77275     1.73557    -0.19483    -1.19009
  in kB       3.10286     2.08354     3.38264     0.54497    -0.06118    -0.37369
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.12 kB
  Total+kin.     5.261       4.414       5.678       0.581      -0.110      -0.387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22450643 eV

  energy  without entropy=     -460.96948693  energy(sigma->0) =     -461.09699668
 
 d Force =-0.3349280E-02[-0.234E-01, 0.167E-01]  d Energy =-0.3333789E-02-0.155E-04
 d Force =-0.2083928E-01[-0.634E-01, 0.217E-01]  d Ewald  =-0.2083559E-01-0.370E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.224506  see above
  kinetic energy EKIN   =        10.793841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.36 K)
  nose potential ES     =       -10.929056
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359711 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3748: real time    0.5566
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        803.28        796.68

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9721: real time    6.3506


--------------------------------------- Iteration   3254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1163
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5960: real time    1.5965
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7716: real time    1.8085

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.6503536E-02  (-0.1135819E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633147 magnetization 

  free energy =  -0.461218002832E+03  energy without entropy=  -0.460962162347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0679: real time    1.0681
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2756

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1093206E-04  (-0.1091420E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199

  free energy =  -0.461218013764E+03  energy without entropy=  -0.460962175672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1046: real time    1.1048
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2320: real time    1.2511

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1056842E-06  (-0.2068300E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0633094 magnetization 

  free energy =  -0.461218013869E+03  energy without entropy=  -0.460962171882E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.69654  -629.05081  -627.30094     1.97866    -1.72126    -1.48437
  Hartree     7.20448     3.69370     5.34204     0.18263    -1.04597    -0.17923
  E(xc)    -439.56097  -439.61186  -439.71846     0.00578    -0.01725    -0.00790
  Local      18.34342    24.17671    21.05093    -0.27961     2.07877     0.08638
  n-local   377.53708   377.53708   377.53708     0.00000     0.00000     0.00000
  augment    17.16566    17.16566    17.16566     0.00000     0.00000     0.00000
  Kinetic   619.83444   620.57460   624.70149    -0.15036     0.48179     0.32671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91608     6.57358    10.86631     1.73709    -0.22393    -1.25841
  in kB       3.11364     2.06410     3.41202     0.54545    -0.07031    -0.39514
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.26 kB
  total pressure  =      5.12 kB
  Total+kin.     5.272       4.386       5.711       0.583      -0.141      -0.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21801387 eV

  energy  without entropy=     -460.96217188  energy(sigma->0) =     -461.09009288
 
 d Force =-0.6485166E-02[-0.265E-01, 0.135E-01]  d Energy =-0.6492557E-02 0.739E-05
 d Force =-0.2610193E-01[-0.686E-01, 0.164E-01]  d Ewald  =-0.2609882E-01-0.311E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.218014  see above
  kinetic energy EKIN   =        10.769367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  334.60 K)
  nose potential ES     =       -10.912798
  nose kinetic   EPS    =         0.001890
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359554 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3742: real time    0.5720
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        803.05        795.59

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.2310: real time    6.6150


--------------------------------------- Iteration   3255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5294: real time    1.5299
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7054: real time    1.7427

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.9463515E-02  (-0.1162731E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634070 magnetization 

  free energy =  -0.461208550249E+03  energy without entropy=  -0.460951956515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0593: real time    1.0595
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2690

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7850237E-05  (-0.7849265E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  0.7654

  free energy =  -0.461208558099E+03  energy without entropy=  -0.460951957562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9617: real time    0.9619
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0892: real time    1.1019

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6611890E-07  (-0.1526555E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634053 magnetization 

  free energy =  -0.461208558165E+03  energy without entropy=  -0.460951962564E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2156: real time    0.2156
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.74251  -629.02793  -627.24690     1.89687    -1.84014    -1.61684
  Hartree     7.13625     3.74680     5.37739     0.15035    -1.05657    -0.20558
  E(xc)    -439.56548  -439.61408  -439.71802     0.00558    -0.01445    -0.00906
  Local      18.46247    24.10193    20.93888    -0.18915     2.20331     0.14019
  n-local   377.55696   377.55696   377.55696     0.00000     0.00000     0.00000
  augment    17.16645    17.16645    17.16645     0.00000     0.00000     0.00000
  Kinetic   619.84974   620.50585   624.79882    -0.12801     0.46335     0.36492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95239     6.52449    10.96209     1.73564    -0.24451    -1.32638
  in kB       3.12504     2.04869     3.44209     0.54499    -0.07677    -0.41648
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.25 kB
  total pressure  =      5.12 kB
  Total+kin.     5.278       4.353       5.738       0.585      -0.170      -0.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20855817 eV

  energy  without entropy=     -460.95196256  energy(sigma->0) =     -461.08026036
 
 d Force =-0.9459011E-02[-0.293E-01, 0.104E-01]  d Energy =-0.9455704E-02-0.331E-05
 d Force =-0.3094984E-01[-0.733E-01, 0.114E-01]  d Ewald  =-0.3094656E-01-0.328E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1933


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.208558  see above
  kinetic energy EKIN   =        10.711657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.81 K)
  nose potential ES     =       -10.869074
  nose kinetic   EPS    =         0.006767
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359207 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5631
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        802.77        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    6.0392: real time    6.3811


--------------------------------------- Iteration   3256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5383: real time    1.5385
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7143: real time    1.7529

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1220839E-01  (-0.1049952E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635087 magnetization 

  free energy =  -0.461196349705E+03  energy without entropy=  -0.460939090688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1071: real time    0.1273
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0480: real time    1.0482
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2477: real time    1.2682

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7367474E-05  (-0.7344527E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655

  free energy =  -0.461196357072E+03  energy without entropy=  -0.460939100989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9328: real time    0.9329
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0611: real time    1.0777

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.4302183E-07  (-0.1482617E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635123 magnetization 

  free energy =  -0.461196357116E+03  energy without entropy=  -0.460939097327E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2281: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.78283  -629.01804  -627.18136     1.81283    -1.94418    -1.75184
  Hartree     7.06521     3.79913     5.41572     0.11730    -1.06376    -0.23389
  E(xc)    -439.57089  -439.61579  -439.71789     0.00529    -0.01178    -0.01006
  Local      18.57957    24.03193    20.82194    -0.09790     2.31469     0.20178
  n-local   377.57435   377.57435   377.57435     0.00000     0.00000     0.00000
  augment    17.16735    17.16735    17.16735     0.00000     0.00000     0.00000
  Kinetic   619.86353   620.45433   624.88184    -0.10650     0.44820     0.39993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98478     6.48176    11.05046     1.73102    -0.25684    -1.39408
  in kB       3.13522     2.03527     3.46984     0.54354    -0.08065    -0.43774
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.24 kB
  total pressure  =      5.12 kB
  Total+kin.     5.277       4.314       5.756       0.586      -0.195      -0.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19635712 eV

  energy  without entropy=     -460.93909733  energy(sigma->0) =     -461.06772722
 
 d Force =-0.1219874E-01[-0.320E-01, 0.758E-02]  d Energy =-0.1220105E-01 0.230E-05
 d Force =-0.3510871E-01[-0.771E-01, 0.690E-02]  d Ewald  =-0.3510555E-01-0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.196357  see above
  kinetic energy EKIN   =        10.622970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.05 K)
  nose potential ES     =       -10.799305
  nose kinetic   EPS    =         0.014025
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358667 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3745: real time    0.5531
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        802.50        795.20

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0107: real time    6.3709


--------------------------------------- Iteration   3257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5555: real time    1.5557
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7314: real time    1.7712

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1455942E-01  (-0.1004346E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0636232 magnetization 

  free energy =  -0.461181797655E+03  energy without entropy=  -0.460923990987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1136
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0728: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7388239E-05  (-0.7368203E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0636285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823

  free energy =  -0.461181805044E+03  energy without entropy=  -0.460923993997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.2416
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9847: real time    0.9851
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1148: real time    1.2555

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3299783E-07  (-0.1409235E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0636285 magnetization 

  free energy =  -0.461181805077E+03  energy without entropy=  -0.460923997814E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.81774  -629.02070  -627.10550     1.72754    -2.03262    -1.88866
  Hartree     6.99412     3.85021     5.45798     0.08371    -1.06743    -0.26400
  E(xc)    -439.57633  -439.61770  -439.71905     0.00493    -0.00938    -0.01083
  Local      18.69205    23.96708    20.70027    -0.00634     2.41115     0.27084
  n-local   377.59543   377.59543   377.59543     0.00000     0.00000     0.00000
  augment    17.16831    17.16831    17.16831     0.00000     0.00000     0.00000
  Kinetic   619.87575   620.42109   624.94863    -0.08676     0.43677     0.43106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02009     6.45223    11.13458     1.72308    -0.26151    -1.46159
  in kB       3.14630     2.02600     3.49625     0.54105    -0.08211    -0.45894
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.10 kB
  Total+kin.     5.274       4.271       5.766       0.586      -0.216      -0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18180508 eV

  energy  without entropy=     -460.92399781  energy(sigma->0) =     -461.05290145
 
 d Force =-0.1457481E-01[-0.341E-01, 0.498E-02]  d Energy =-0.1455204E-01-0.228E-04
 d Force =-0.3830487E-01[-0.799E-01, 0.328E-02]  d Ewald  =-0.3830149E-01-0.338E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.181805  see above
  kinetic energy EKIN   =        10.506720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.44 K)
  nose potential ES     =       -10.705678
  nose kinetic   EPS    =         0.022777
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357986 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.6230
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        802.81        795.08

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.0970: real time    6.6644


--------------------------------------- Iteration   3258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1217
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5272: real time    1.5278
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0627
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7037: real time    1.7478

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1642305E-01  (-0.9088440E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0637443 magnetization 

  free energy =  -0.461165381993E+03  energy without entropy=  -0.460907155067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2780

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7044877E-05  (-0.7010938E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0637553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840

  free energy =  -0.461165389038E+03  energy without entropy=  -0.460907168193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9081: real time    0.9083
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0358: real time    1.0567

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3452942E-07  (-0.1340378E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0637553 magnetization 

  free energy =  -0.461165389072E+03  energy without entropy=  -0.460907164252E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.84763  -629.03528  -627.02070     1.64189    -2.10492    -2.02658
  Hartree     6.92132     3.89963     5.50259     0.04966    -1.06741    -0.29556
  E(xc)    -439.58121  -439.61999  -439.72226     0.00456    -0.00734    -0.01138
  Local      18.80193    23.90771    20.57659     0.08528     2.49126     0.34681
  n-local   377.61741   377.61741   377.61741     0.00000     0.00000     0.00000
  augment    17.16935    17.16935    17.16935     0.00000     0.00000     0.00000
  Kinetic   619.88696   620.40631   624.99762    -0.06966     0.42918     0.45783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05664     6.43365    11.20910     1.71173    -0.25924    -1.52886
  in kB       3.15778     2.02016     3.51965     0.53748    -0.08140    -0.48006
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.09 kB
  Total+kin.     5.267       4.225       5.767       0.585      -0.234      -0.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16538907 eV

  energy  without entropy=     -460.90716425  energy(sigma->0) =     -461.03627666
 
 d Force =-0.1641357E-01[-0.357E-01, 0.287E-02]  d Energy =-0.1641600E-01 0.244E-05
 d Force =-0.4033022E-01[-0.814E-01, 0.727E-03]  d Ewald  =-0.4032722E-01-0.300E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.165389  see above
  kinetic energy EKIN   =        10.367327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.11 K)
  nose potential ES     =       -10.591062
  nose kinetic   EPS    =         0.031984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357140 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.6210
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.16        794.77

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time    5.9831: real time    6.4340


--------------------------------------- Iteration   3259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5707: real time    1.5710
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7462: real time    1.7881

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1759777E-01  (-0.8606522E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0638741 magnetization 

  free energy =  -0.461147791265E+03  energy without entropy=  -0.460889300710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2376: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7958764E-05  (-0.7941658E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0638800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653

  free energy =  -0.461147799223E+03  energy without entropy=  -0.460889303056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1083
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9420: real time    0.9424
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0661: real time    1.0801

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4854701E-07  (-0.1519349E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0638800 magnetization 

  free energy =  -0.461147799272E+03  energy without entropy=  -0.460889308104E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.87302  -629.06104  -626.92855     1.55663    -2.16082    -2.16482
  Hartree     6.84867     3.94700     5.55008     0.01542    -1.06353    -0.32827
  E(xc)    -439.58548  -439.62221  -439.72785     0.00426    -0.00570    -0.01169
  Local      18.90791    23.85403    20.45136     0.17648     2.55363     0.42914
  n-local   377.63328   377.63328   377.63328     0.00000     0.00000     0.00000
  augment    17.17034    17.17034    17.17034     0.00000     0.00000     0.00000
  Kinetic   619.89684   620.41017   625.02747    -0.05582     0.42557     0.47967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08705     6.42008    11.26464     1.69696    -0.25085    -1.59597
  in kB       3.16733     2.01590     3.53709     0.53285    -0.07877    -0.50113
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.06 kB
  Total+kin.     5.255       4.175       5.758       0.583      -0.248      -0.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14779927 eV

  energy  without entropy=     -460.88930810  energy(sigma->0) =     -461.01855369
 
 d Force =-0.1759430E-01[-0.365E-01, 0.135E-02]  d Energy =-0.1758980E-01-0.450E-05
 d Force =-0.4100173E-01[-0.815E-01,-0.548E-03]  d Ewald  =-0.4099898E-01-0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147799  see above
  kinetic energy EKIN   =        10.209919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.22 K)
  nose potential ES     =       -10.458892
  nose kinetic   EPS    =         0.040581
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356191 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5579
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.81        794.77

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.1669: real time    6.5457


--------------------------------------- Iteration   3260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5852: real time    1.5855
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7612: real time    1.7985

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1803565E-01  (-0.9712759E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0639786 magnetization 

  free energy =  -0.461129763577E+03  energy without entropy=  -0.460871162310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6766179E-05  (-0.6765734E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0639894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  0.7269

  free energy =  -0.461129770343E+03  energy without entropy=  -0.460871174123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9175: real time    0.9177
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0394: real time    1.0603

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4540925E-07  (-0.1313147E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0639894 magnetization 

  free energy =  -0.461129770388E+03  energy without entropy=  -0.460871171321E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.89453  -629.09713  -626.83073     1.47237    -2.20030    -2.30261
  Hartree     6.77475     3.99203     5.59869    -0.01870    -1.05590    -0.36173
  E(xc)    -439.58955  -439.62374  -439.73546     0.00412    -0.00438    -0.01176
  Local      19.01224    23.80616    20.32732     0.26674     2.59763     0.51698
  n-local   377.65278   377.65278   377.65278     0.00000     0.00000     0.00000
  augment    17.17120    17.17120    17.17120     0.00000     0.00000     0.00000
  Kinetic   619.90534   620.43235   625.03696    -0.04593     0.42583     0.49621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12072     6.42214    11.30926     1.67860    -0.23712    -1.66291
  in kB       3.17790     2.01655     3.55110     0.52708    -0.07446    -0.52215
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.04 kB
  Total+kin.     5.242       4.126       5.741       0.580      -0.259      -0.494


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12977039 eV

  energy  without entropy=     -460.87117132  energy(sigma->0) =     -461.00047085
 
 d Force =-0.1804388E-01[-0.366E-01, 0.558E-03]  d Energy =-0.1802888E-01-0.150E-04
 d Force =-0.4021093E-01[-0.800E-01,-0.417E-03]  d Ewald  =-0.4020855E-01-0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.129770  see above
  kinetic energy EKIN   =        10.040033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.94 K)
  nose potential ES     =       -10.313051
  nose kinetic   EPS    =         0.047611
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355177 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5662
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        802.73        795.55

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    6.0565: real time    6.4273


--------------------------------------- Iteration   3261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1209
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5922: real time    1.5926
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7687: real time    1.8090

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1778393E-01  (-0.1036568E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640659 magnetization 

  free energy =  -0.461111986410E+03  energy without entropy=  -0.460853447875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0825: real time    1.0828
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.2762: real time    1.2937

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8373122E-05  (-0.8341556E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6045
  0.6045

  free energy =  -0.461111994783E+03  energy without entropy=  -0.460853451963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1137
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0863: real time    1.0865
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2124: real time    1.2287

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5549418E-07  (-0.1667098E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640825 magnetization 

  free energy =  -0.461111994839E+03  energy without entropy=  -0.460853456682E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2161: real time    0.2162
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.91287  -629.14266  -626.72897     1.38960    -2.22355    -2.43915
  Hartree     6.70129     4.03423     5.64919    -0.05269    -1.04450    -0.39559
  E(xc)    -439.59411  -439.62423  -439.74408     0.00414    -0.00336    -0.01162
  Local      19.11401    23.76453    20.20434     0.35593     2.62267     0.60955
  n-local   377.66493   377.66493   377.66493     0.00000     0.00000     0.00000
  augment    17.17193    17.17193    17.17193     0.00000     0.00000     0.00000
  Kinetic   619.91246   620.47195   625.02593    -0.04016     0.42976     0.50708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14614     6.42918    11.33178     1.65683    -0.21898    -1.72973
  in kB       3.18588     2.01876     3.55817     0.52024    -0.06876    -0.54313
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.01 kB
  Total+kin.     5.225       4.076       5.716       0.575      -0.266      -0.510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11199484 eV

  energy  without entropy=     -460.85345668  energy(sigma->0) =     -460.98272576
 
 d Force =-0.1779307E-01[-0.361E-01, 0.493E-03]  d Energy =-0.1777555E-01-0.175E-04
 d Force =-0.3789597E-01[-0.770E-01, 0.120E-02]  d Ewald  =-0.3789347E-01-0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.111995  see above
  kinetic energy EKIN   =         9.863275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.45 K)
  nose potential ES     =       -10.157730
  nose kinetic   EPS    =         0.052327
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354122 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5722
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.44        795.23

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.2489: real time    6.6222


--------------------------------------- Iteration   3262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5795: real time    1.5797
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7566: real time    1.7935

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1688924E-01  (-0.1155437E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0641470 magnetization 

  free energy =  -0.461095105546E+03  energy without entropy=  -0.460836790199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7544124E-05  (-0.7522543E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0641674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.461095113090E+03  energy without entropy=  -0.460836801957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1087
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9516: real time    0.9520
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0774: real time    1.0895

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4842832E-07  (-0.1358445E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0641674 magnetization 

  free energy =  -0.461095113138E+03  energy without entropy=  -0.460836800260E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.92881  -629.19661  -626.62505     1.30867    -2.23096    -2.57364
  Hartree     6.62682     4.07354     5.69963    -0.08627    -1.02959    -0.42952
  E(xc)    -439.59976  -439.62379  -439.75225     0.00430    -0.00266    -0.01131
  Local      19.21576    23.72924    20.08509     0.44372     2.62883     0.70598
  n-local   377.68061   377.68061   377.68061     0.00000     0.00000     0.00000
  augment    17.17259    17.17259    17.17259     0.00000     0.00000     0.00000
  Kinetic   619.91850   620.52787   624.99428    -0.03892     0.43683     0.51219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.17421     6.45195    11.34341     1.63150    -0.19755    -1.79630
  in kB       3.19470     2.02591     3.56182     0.51229    -0.06203    -0.56404
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.97 kB
  Total+kin.     5.209       4.030       5.685       0.570      -0.270      -0.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09511314 eV

  energy  without entropy=     -460.83680026  energy(sigma->0) =     -460.96595670
 
 d Force =-0.1687142E-01[-0.348E-01, 0.108E-02]  d Energy =-0.1688170E-01 0.103E-04
 d Force =-0.3404454E-01[-0.724E-01, 0.435E-02]  d Ewald  =-0.3404221E-01-0.233E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.095113  see above
  kinetic energy EKIN   =         9.685107
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.91 K)
  nose potential ES     =        -9.997290
  nose kinetic   EPS    =         0.054269
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353026 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.5984
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        803.44        794.57

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.0828: real time    6.4839


--------------------------------------- Iteration   3263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1217
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5186: real time    1.5192
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6948: real time    1.7365

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1527507E-01  (-0.1239629E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0642181 magnetization 

  free energy =  -0.461079838018E+03  energy without entropy=  -0.460821913486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1140
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2780

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5988431E-05  (-0.5959201E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0642379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.461079844007E+03  energy without entropy=  -0.460821916431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8940: real time    0.8942
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0202: real time    1.0382

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.8776624E-08  (-0.1282681E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0642379 magnetization 

  free energy =  -0.461079844016E+03  energy without entropy=  -0.460821920531E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.94314  -629.25795  -626.52068     1.22978    -2.22311    -2.70528
  Hartree     6.55283     4.10962     5.75057    -0.11939    -1.01102    -0.46310
  E(xc)    -439.60682  -439.62282  -439.75863     0.00455    -0.00228    -0.01088
  Local      19.31672    23.70083    19.96951     0.53000     2.61586     0.80523
  n-local   377.69178   377.69178   377.69178     0.00000     0.00000     0.00000
  augment    17.17313    17.17313    17.17313     0.00000     0.00000     0.00000
  Kinetic   619.92386   620.59808   624.94241    -0.04217     0.44672     0.51141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19688     6.48118    11.33660     1.60278    -0.17384    -1.86261
  in kB       3.20181     2.03509     3.55969     0.50327    -0.05458    -0.58486
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.94 kB
  Total+kin.     5.191       3.986       5.649       0.563      -0.271      -0.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07984402 eV

  energy  without entropy=     -460.82192053  energy(sigma->0) =     -460.95088227
 
 d Force =-0.1527152E-01[-0.329E-01, 0.235E-02]  d Energy =-0.1526912E-01-0.240E-05
 d Force =-0.2868523E-01[-0.664E-01, 0.901E-02]  d Ewald  =-0.2868382E-01-0.140E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2127


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.079844  see above
  kinetic energy EKIN   =         9.510710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.49 K)
  nose potential ES     =        -9.836125
  nose kinetic   EPS    =         0.053298
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351962 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.6202
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        802.85        795.23

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
     LOOP+:  cpu time    5.9693: real time    6.4018


--------------------------------------- Iteration   3264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5798: real time    1.5801
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7553: real time    1.7939

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1305714E-01  (-0.1290821E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0642773 magnetization 

  free energy =  -0.461066786871E+03  energy without entropy=  -0.460809399586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0580: real time    1.0584
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1026763E-04  (-0.1023406E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0642962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.461066797138E+03  energy without entropy=  -0.460809414495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9847: real time    0.9849
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1150: real time    1.1276

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7275776E-07  (-0.1808486E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0642962 magnetization 

  free energy =  -0.461066797211E+03  energy without entropy=  -0.460809412819E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.95672  -629.32558  -626.41755     1.15307    -2.20073    -2.83324
  Hartree     6.47824     4.14216     5.80043    -0.15191    -0.98910    -0.49595
  E(xc)    -439.61499  -439.62161  -439.76240     0.00488    -0.00221    -0.01034
  Local      19.41872    23.67971    19.85979     0.61463     2.58439     0.90624
  n-local   377.70165   377.70165   377.70165     0.00000     0.00000     0.00000
  augment    17.17357    17.17357    17.17357     0.00000     0.00000     0.00000
  Kinetic   619.92910   620.68086   624.87081    -0.05005     0.45875     0.50485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.21807     6.51927    11.31480     1.57062    -0.14891    -1.92845
  in kB       3.20847     2.04705     3.55284     0.49317    -0.04676    -0.60553
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.91 kB
  Total+kin.     5.175       3.947       5.608       0.555      -0.269      -0.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06679721 eV

  energy  without entropy=     -460.80941282  energy(sigma->0) =     -460.93810502
 
 d Force =-0.1304722E-01[-0.304E-01, 0.426E-02]  d Energy =-0.1304680E-01-0.418E-06
 d Force =-0.2191610E-01[-0.589E-01, 0.151E-01]  d Ewald  =-0.2191470E-01-0.140E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.066797  see above
  kinetic energy EKIN   =         9.344807
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.34 K)
  nose potential ES     =        -9.678541
  nose kinetic   EPS    =         0.049590
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350941 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.6428
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        802.54        794.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.1184: real time    6.5542


--------------------------------------- Iteration   3265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5913: real time    1.5917
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7669: real time    1.8050

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1024619E-01  (-0.1204508E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643220 magnetization 

  free energy =  -0.461056550946E+03  energy without entropy=  -0.460799840785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.1249
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0702: real time    1.0704
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2898

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8089331E-05  (-0.8077155E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775

  free energy =  -0.461056559035E+03  energy without entropy=  -0.460799848298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9635: real time    0.9637
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0877: real time    1.1102

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4234789E-07  (-0.1484249E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0643371 magnetization 

  free energy =  -0.461056559078E+03  energy without entropy=  -0.460799851595E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -622.97038  -629.39838  -626.31724     1.07855    -2.16466    -2.95672
  Hartree     6.40401     4.17116     5.84960    -0.18373    -0.96390    -0.52765
  E(xc)    -439.62354  -439.62025  -439.76348     0.00533    -0.00238    -0.00963
  Local      19.52135    23.66601    19.75605     0.69741     2.53484     1.00788
  n-local   377.70235   377.70235   377.70235     0.00000     0.00000     0.00000
  augment    17.17387    17.17387    17.17387     0.00000     0.00000     0.00000
  Kinetic   619.93469   620.77374   624.78052    -0.06227     0.47244     0.49244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23086     6.55702    11.27018     1.53528    -0.12367    -1.99369
  in kB       3.21249     2.05890     3.53883     0.48208    -0.03883    -0.62602
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.88 kB
  Total+kin.     5.159       3.910       5.563       0.546      -0.265      -0.577


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05655908 eV

  energy  without entropy=     -460.79985159  energy(sigma->0) =     -460.92820534
 
 d Force =-0.1026627E-01[-0.273E-01, 0.676E-02]  d Energy =-0.1023813E-01-0.281E-04
 d Force =-0.1385447E-01[-0.503E-01, 0.226E-01]  d Ewald  =-0.1385333E-01-0.114E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1943


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.056559  see above
  kinetic energy EKIN   =         9.191566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.58 K)
  nose potential ES     =        -9.528631
  nose kinetic   EPS    =         0.043603
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350021 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.6130
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6395.43 KBytes
  max/ min on nodes  :        802.11        795.08

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.1132: real time    6.5265


--------------------------------------- Iteration   3266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0277
     EDDAV:  cpu time    1.5126: real time    1.5134
       DOS:  cpu time    0.0024: real time    0.0177
    CHARGE:  cpu time    0.0586: real time    0.0757
    MIXING:  cpu time    0.0044: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.6873: real time    1.7670

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.7018731E-02  (-0.1102218E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0643476 magnetization 

  free energy =  -0.461049540304E+03  energy without entropy=  -0.460793623668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.2191
    SETDIJ:  cpu time    0.0263: real time    0.0341
     EDDAV:  cpu time    1.0814: real time    1.0890
       DOS:  cpu time    0.0025: real time    0.0059
    CHARGE:  cpu time    0.0592: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.4115

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5179880E-05  (-0.5129250E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0643649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.6320

  free energy =  -0.461049545484E+03  energy without entropy=  -0.460793634208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1098
    SETDIJ:  cpu time    0.0264: real time    0.0282
     EDDAV:  cpu time    0.8518: real time    0.8530
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9611: real time    0.9911

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2137767E-08  (-0.1114492E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0643649 magnetization 

  free energy =  -0.461049545486E+03  energy without entropy=  -0.460793632504E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -622.98496  -629.47516  -626.22121     1.00616    -2.11586    -3.07492
  Hartree     6.32932     4.19646     5.89649    -0.21467    -0.93577    -0.55789
  E(xc)    -439.63136  -439.61867  -439.76235     0.00598    -0.00275    -0.00867
  Local      19.62592    23.65980    19.66055     0.77814     2.46823     1.10902
  n-local   377.70247   377.70247   377.70247     0.00000     0.00000     0.00000
  augment    17.17407    17.17407    17.17407     0.00000     0.00000     0.00000
  Kinetic   619.94145   620.87496   624.67214    -0.07881     0.48719     0.47452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.24541     6.60244    11.21066     1.49681    -0.09895    -2.05793
  in kB       3.21705     2.07316     3.52014     0.47000    -0.03107    -0.64619
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.85 kB
  Total+kin.     5.147       3.878       5.515       0.535      -0.260      -0.594


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04954549 eV

  energy  without entropy=     -460.79363250  energy(sigma->0) =     -460.92158900
 
 d Force =-0.6996550E-02[-0.237E-01, 0.974E-02]  d Energy =-0.7013592E-02 0.170E-04
 d Force =-0.4670211E-02[-0.405E-01, 0.312E-01]  d Ewald  =-0.4669336E-02-0.875E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1935


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.049545  see above
  kinetic energy EKIN   =         9.054565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.32 K)
  nose potential ES     =        -9.390176
  nose kinetic   EPS    =         0.036008
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349149 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5425
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6394.41 KBytes
  max/ min on nodes  :        801.64        794.88

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    5.8850: real time    6.4095


--------------------------------------- Iteration   3267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1235
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5887: real time    1.5890
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7641: real time    1.8085

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3330250E-02  (-0.1110155E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0643610 magnetization 

  free energy =  -0.461046215234E+03  energy without entropy=  -0.460791191091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0734: real time    1.0737
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2665: real time    1.2858

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1167964E-04  (-0.1168224E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0643698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7281
  0.7281

  free energy =  -0.461046226914E+03  energy without entropy=  -0.460791204385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0773: real time    1.0776
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1969: real time    1.2243

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1117946E-06  (-0.2004147E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0643698 magnetization 

  free energy =  -0.461046227025E+03  energy without entropy=  -0.460791207270E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1263: real time    0.1263
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.00128  -629.55472  -626.13082     0.93580    -2.05534    -3.18704
  Hartree     6.25533     4.21805     5.94162    -0.24479    -0.90482    -0.58630
  E(xc)    -439.63743  -439.61677  -439.75966     0.00689    -0.00334    -0.00745
  Local      19.73168    23.66109    19.57320     0.85685     2.38537     1.20860
  n-local   377.69969   377.69969   377.69969     0.00000     0.00000     0.00000
  augment    17.17409    17.17409    17.17409     0.00000     0.00000     0.00000
  Kinetic   619.95006   620.98166   624.54718    -0.09907     0.50239     0.45118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26064     6.65162    11.13382     1.45568    -0.07574    -2.12101
  in kB       3.22184     2.08861     3.49601     0.45708    -0.02378    -0.66600
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.82 kB
  Total+kin.     5.138       3.853       5.465       0.524      -0.253      -0.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04622703 eV

  energy  without entropy=     -460.79120727  energy(sigma->0) =     -460.91871715
 
 d Force =-0.3318680E-02[-0.198E-01, 0.132E-01]  d Energy =-0.3318460E-02-0.219E-06
 d Force = 0.5476013E-02[-0.299E-01, 0.408E-01]  d Ewald  = 0.5476498E-02-0.485E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.046227  see above
  kinetic energy EKIN   =         8.936770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.66 K)
  nose potential ES     =        -9.266559
  nose kinetic   EPS    =         0.027606
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348410 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5653
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6395.94 KBytes
  max/ min on nodes  :        801.80        795.86

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.2251: real time    6.5989


--------------------------------------- Iteration   3268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5868: real time    1.5870
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7636: real time    1.8034

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6297891E-03  (-0.1011392E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0643428 magnetization 

  free energy =  -0.461046856703E+03  energy without entropy=  -0.460792800618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1072
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0866: real time    1.0868
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2729: real time    1.2894

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8379048E-05  (-0.8372722E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0643531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109

  free energy =  -0.461046865082E+03  energy without entropy=  -0.460792814804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1144
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9770: real time    0.9773
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1010: real time    1.1200

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5854690E-07  (-0.1441267E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0643531 magnetization 

  free energy =  -0.461046865140E+03  energy without entropy=  -0.460792813628E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.02013  -629.63580  -626.04728     0.86728    -1.98419    -3.29233
  Hartree     6.18033     4.23581     5.98311    -0.27407    -0.87135    -0.61245
  E(xc)    -439.64104  -439.61452  -439.75565     0.00800    -0.00417    -0.00599
  Local      19.84084    23.66991    19.49627     0.93359     2.28748     1.30535
  n-local   377.69932   377.69932   377.69932     0.00000     0.00000     0.00000
  augment    17.17396    17.17396    17.17396     0.00000     0.00000     0.00000
  Kinetic   619.96056   621.09227   624.40672    -0.12301     0.51732     0.42290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28236     6.70947    11.04496     1.41180    -0.05492    -2.18253
  in kB       3.22866     2.10677     3.46811     0.44330    -0.01724    -0.68531
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.79 kB
  Total+kin.     5.135       3.834       5.415       0.512      -0.246      -0.630


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04686514 eV

  energy  without entropy=     -460.79281363  energy(sigma->0) =     -460.91983938
 
 d Force = 0.6292630E-03[-0.157E-01, 0.170E-01]  d Energy = 0.6381149E-03-0.885E-05
 d Force = 0.1637843E-01[-0.186E-01, 0.514E-01]  d Ewald  = 0.1637854E-01-0.118E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.046865  see above
  kinetic energy EKIN   =         8.840497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.67 K)
  nose potential ES     =        -9.160688
  nose kinetic   EPS    =         0.019245
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347811 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.5747
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6395.16 KBytes
  max/ min on nodes  :        801.68        795.35

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.1281: real time    6.5034


--------------------------------------- Iteration   3269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1201
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5754: real time    1.5758
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7515: real time    1.7917

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4744199E-02  (-0.9781198E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0643120 magnetization 

  free energy =  -0.461051609281E+03  energy without entropy=  -0.460798577589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1141
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0745: real time    1.0758
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0610: real time    0.0614
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2553: real time    1.2860

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8396890E-05  (-0.8380369E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0643175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  0.6634

  free energy =  -0.461051617678E+03  energy without entropy=  -0.460798587173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9130: real time    0.9132
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0330: real time    1.0566

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.6001892E-07  (-0.1514914E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0643175 magnetization 

  free energy =  -0.461051617738E+03  energy without entropy=  -0.460798589756E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.04227  -629.71711  -625.97165     0.80042    -1.90356    -3.39003
  Hartree     6.10606     4.25007     6.02205    -0.30246    -0.83556    -0.63626
  E(xc)    -439.64211  -439.61213  -439.75018     0.00919    -0.00530    -0.00433
  Local      19.95214    23.68574    19.42873     1.00831     2.17562     1.39842
  n-local   377.68929   377.68929   377.68929     0.00000     0.00000     0.00000
  augment    17.17370    17.17370    17.17370     0.00000     0.00000     0.00000
  Kinetic   619.97340   621.20434   624.25310    -0.15003     0.53164     0.38977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29871     6.76241    10.93356     1.36542    -0.03716    -2.24242
  in kB       3.23379     2.12339     3.43313     0.42874    -0.01167    -0.70412
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.77 kB
  Total+kin.     5.136       3.820       5.363       0.499      -0.238      -0.648


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05161774 eV

  energy  without entropy=     -460.79858976  energy(sigma->0) =     -460.92510375
 
 d Force = 0.4743452E-02[-0.115E-01, 0.210E-01]  d Energy = 0.4752597E-02-0.915E-05
 d Force = 0.2783798E-01[-0.683E-02, 0.625E-01]  d Ewald  = 0.2783716E-01 0.816E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.051618  see above
  kinetic energy EKIN   =         8.767474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.40 K)
  nose potential ES     =        -9.074938
  nose kinetic   EPS    =         0.011725
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347356 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3773: real time    0.5744
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.70 KBytes
  max/ min on nodes  :        802.03        795.43

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0266: real time    6.4295


--------------------------------------- Iteration   3270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5752: real time    1.5757
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7510: real time    1.7896

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.8945873E-02  (-0.9680620E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0642600 magnetization 

  free energy =  -0.461060563551E+03  energy without entropy=  -0.460808583614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0854: real time    1.0857
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2753: real time    1.2963

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1041627E-04  (-0.1040950E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0642630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.461060573967E+03  energy without entropy=  -0.460808597753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1168
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9491: real time    0.9494
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0748: real time    1.0944

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1047856E-06  (-0.1792812E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0642630 magnetization 

  free energy =  -0.461060574072E+03  energy without entropy=  -0.460808597502E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.06844  -629.79735  -625.90489     0.73498    -1.81460    -3.47941
  Hartree     6.03135     4.26066     6.05640    -0.32969    -0.79774    -0.65712
  E(xc)    -439.64107  -439.60989  -439.74277     0.01037    -0.00668    -0.00250
  Local      20.06727    23.70845    19.37275     1.08080     2.05119     1.48630
  n-local   377.67850   377.67850   377.67850     0.00000     0.00000     0.00000
  augment    17.17330    17.17330    17.17330     0.00000     0.00000     0.00000
  Kinetic   619.98835   621.31655   624.08787    -0.18009     0.54485     0.35239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31777     6.81873    10.80966     1.31637    -0.02298    -2.30034
  in kB       3.23978     2.14108     3.39423     0.41334    -0.00721    -0.72230
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.75 kB
  Total+kin.     5.142       3.812       5.311       0.485      -0.229      -0.666


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06057407 eV

  energy  without entropy=     -460.80859750  energy(sigma->0) =     -460.93458579
 
 d Force = 0.8981923E-02[-0.711E-02, 0.251E-01]  d Energy = 0.8956334E-02 0.256E-04
 d Force = 0.3964276E-01[ 0.518E-02, 0.741E-01]  d Ewald  = 0.3964147E-01 0.129E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.060574  see above
  kinetic energy EKIN   =         8.718938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.89 K)
  nose potential ES     =        -9.011113
  nose kinetic   EPS    =         0.005726
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347024 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5786
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        802.11        796.41

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0835: real time    6.4784


--------------------------------------- Iteration   3271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1201
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5716: real time    1.5719
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7471: real time    1.7873

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1318717E-01  (-0.9582847E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0641860 magnetization 

  free energy =  -0.461073761139E+03  energy without entropy=  -0.460822840468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0494: real time    1.0498
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2411: real time    1.2618

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9444692E-05  (-0.9438153E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0641817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  0.7019

  free energy =  -0.461073770583E+03  energy without entropy=  -0.460822851835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0878: real time    1.0884
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2139: real time    1.2280

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8437610E-07  (-0.1806116E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0641817 magnetization 

  free energy =  -0.461073770668E+03  energy without entropy=  -0.460822853796E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1259: real time    0.1259
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.09928  -629.87516  -625.84780     0.67074    -1.71850    -3.55976
  Hartree     5.95724     4.26815     6.08730    -0.35601    -0.75817    -0.67495
  E(xc)    -439.63862  -439.60814  -439.73313     0.01149    -0.00828    -0.00059
  Local      20.18562    23.73708    19.32708     1.15137     1.91550     1.56816
  n-local   377.66413   377.66413   377.66413     0.00000     0.00000     0.00000
  augment    17.17269    17.17269    17.17269     0.00000     0.00000     0.00000
  Kinetic   620.00526   621.42711   623.91320    -0.21269     0.55668     0.31087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33554     6.87437    10.67197     1.26490    -0.01277    -2.35627
  in kB       3.24535     2.15855     3.35099     0.39718    -0.00401    -0.73987
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.74 kB
  Total+kin.     5.152       3.810       5.259       0.470      -0.221      -0.683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07377067 eV

  energy  without entropy=     -460.82285380  energy(sigma->0) =     -460.94831223
 
 d Force = 0.1320283E-01[-0.290E-02, 0.293E-01]  d Energy = 0.1319660E-01 0.623E-05
 d Force = 0.5156871E-01[ 0.172E-01, 0.859E-01]  d Ewald  = 0.5156685E-01 0.186E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2248


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.073771  see above
  kinetic energy EKIN   =         8.695563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.17 K)
  nose potential ES     =        -8.970410
  nose kinetic   EPS    =         0.001745
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346873 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5751
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        801.95        796.33

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1981: real time    6.5950


--------------------------------------- Iteration   3272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5700: real time    1.5702
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7454: real time    1.7825

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1721382E-01  (-0.9625365E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640796 magnetization 

  free energy =  -0.461090984405E+03  energy without entropy=  -0.460841107970E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1184
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.0728: real time    1.0731
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2863

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9558934E-05  (-0.9501390E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6113
  0.6113

  free energy =  -0.461090993964E+03  energy without entropy=  -0.460841121244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    0.9643: real time    0.9646
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0902: real time    1.1057

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4729191E-07  (-0.1815855E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640799 magnetization 

  free energy =  -0.461090994011E+03  energy without entropy=  -0.460841120870E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2956
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.13543  -629.94914  -625.80105     0.60745    -1.61649    -3.63042
  Hartree     5.88265     4.27226     6.11305    -0.38128    -0.71727    -0.68939
  E(xc)    -439.63530  -439.60697  -439.72127     0.01261    -0.01002     0.00132
  Local      20.30859    23.77138    19.29347     1.21987     1.77012     1.64273
  n-local   377.64935   377.64935   377.64935     0.00000     0.00000     0.00000
  augment    17.17192    17.17192    17.17192     0.00000     0.00000     0.00000
  Kinetic   620.02390   621.53538   623.73051    -0.24768     0.56673     0.26579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.35419     6.93268    10.52448     1.21097    -0.00694    -2.40997
  in kB       3.25121     2.17686     3.30468     0.38024    -0.00218    -0.75673
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.73 kB
  Total+kin.     5.168       3.815       5.210       0.453      -0.212      -0.700


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09099401 eV

  energy  without entropy=     -460.84112087  energy(sigma->0) =     -460.96605744
 
 d Force = 0.1723750E-01[ 0.112E-02, 0.334E-01]  d Energy = 0.1722334E-01 0.142E-04
 d Force = 0.6338369E-01[ 0.290E-01, 0.977E-01]  d Ewald  = 0.6338136E-01 0.233E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.090994  see above
  kinetic energy EKIN   =         8.697468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.23 K)
  nose potential ES     =        -8.953407
  nose kinetic   EPS    =         0.000056
  ---------------------------------------------------
  total energy   ETOTAL =      -461.346878 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.6142
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        802.03        796.45

    ORTHCH:  cpu time    0.1032: real time    0.1032
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0976: real time    6.5298


--------------------------------------- Iteration   3273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1221
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5551: real time    1.5558
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7304: real time    1.7736

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2103318E-01  (-0.9788511E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0639607 magnetization 

  free energy =  -0.461112027145E+03  energy without entropy=  -0.460863158726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0641: real time    1.0645
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2763

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9777761E-05  (-0.9773947E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0639550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7513
  0.7513

  free energy =  -0.461112036923E+03  energy without entropy=  -0.460863170205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9252: real time    0.9255
       DOS:  cpu time    0.0023: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.0534: real time    1.0886

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.9488622E-07  (-0.1635925E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0639550 magnetization 

  free energy =  -0.461112037018E+03  energy without entropy=  -0.460863172018E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3358: real time    0.3362
    STRESS:  cpu time    0.1269: real time    0.1269
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2286: real time    0.2289
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.17744  -630.01788  -625.76517     0.54488    -1.50978    -3.69073
  Hartree     5.80886     4.27364     6.13455    -0.40569    -0.67518    -0.70015
  E(xc)    -439.63131  -439.60634  -439.70780     0.01376    -0.01184     0.00317
  Local      20.43509    23.81007    19.27093     1.28648     1.61632     1.70890
  n-local   377.62404   377.62404   377.62404     0.00000     0.00000     0.00000
  augment    17.17095    17.17095    17.17095     0.00000     0.00000     0.00000
  Kinetic   620.04418   621.63978   623.54214    -0.28453     0.57479     0.21738
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36287     6.98277    10.35815     1.15491    -0.00568    -2.46143
  in kB       3.25394     2.19259     3.25245     0.36264    -0.00178    -0.77289
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.82 kB
  total pressure  =      4.72 kB
  Total+kin.     5.185       3.824       5.159       0.436      -0.204      -0.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11203702 eV

  energy  without entropy=     -460.86317202  energy(sigma->0) =     -460.98760452
 
 d Force = 0.2103549E-01[ 0.487E-02, 0.372E-01]  d Energy = 0.2104301E-01-0.752E-05
 d Force = 0.7487463E-01[ 0.404E-01, 0.109E+00]  d Ewald  = 0.7487153E-01 0.310E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2251


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.112037  see above
  kinetic energy EKIN   =         8.724337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.06 K)
  nose potential ES     =        -8.960057
  nose kinetic   EPS    =         0.000690
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347067 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3805: real time    0.6213
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.66 KBytes
  max/ min on nodes  :        801.68        796.99

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0255: real time    6.5337


--------------------------------------- Iteration   3274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5671: real time    1.5673
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7429: real time    1.7835

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2439090E-01  (-0.9692790E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0638273 magnetization 

  free energy =  -0.461136427824E+03  energy without entropy=  -0.460888511519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1061: real time    0.1225
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0748: real time    1.0751
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2741: real time    1.2919

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8506829E-05  (-0.8480471E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0638191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734

  free energy =  -0.461136436331E+03  energy without entropy=  -0.460888526034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9383: real time    0.9385
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0665: real time    1.0830

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.7358904E-07  (-0.1452150E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0638191 magnetization 

  free energy =  -0.461136436404E+03  energy without entropy=  -0.460888524669E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2945: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.22579  -630.07993  -625.74059     0.48280    -1.39962    -3.74007
  Hartree     5.73496     4.27251     6.14996    -0.42897    -0.63236    -0.70711
  E(xc)    -439.62650  -439.60607  -439.69349     0.01500    -0.01367     0.00500
  Local      20.56608    23.85206    19.26147     1.35103     1.45574     1.76571
  n-local   377.59090   377.59090   377.59090     0.00000     0.00000     0.00000
  augment    17.16988    17.16988    17.16988     0.00000     0.00000     0.00000
  Kinetic   620.06569   621.74055   623.34940    -0.32318     0.58068     0.16631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36372     7.02840    10.17604     1.09668    -0.00922    -2.51016
  in kB       3.25420     2.20691     3.19527     0.34436    -0.00289    -0.78819
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.83 kB
  total pressure  =      4.72 kB
  Total+kin.     5.205       3.837       5.108       0.418      -0.197      -0.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13643640 eV

  energy  without entropy=     -460.88852467  energy(sigma->0) =     -461.01248054
 
 d Force = 0.2440260E-01[ 0.804E-02, 0.408E-01]  d Energy = 0.2439939E-01 0.322E-05
 d Force = 0.8582627E-01[ 0.512E-01, 0.120E+00]  d Ewald  = 0.8582250E-01 0.377E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.136436  see above
  kinetic energy EKIN   =         8.775292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.64 K)
  nose potential ES     =        -8.989696
  nose kinetic   EPS    =         0.003439
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347401 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5612
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6393.87 KBytes
  max/ min on nodes  :        801.64        797.03

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0734: real time    6.4352


--------------------------------------- Iteration   3275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1224
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5947: real time    1.5950
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7707: real time    1.8126

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2727859E-01  (-0.9959450E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0636843 magnetization 

  free energy =  -0.461163714916E+03  energy without entropy=  -0.460916677903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0972: real time    1.0976
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0615
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2839: real time    1.3064

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.9128338E-05  (-0.9119653E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0636736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7203
  0.7203

  free energy =  -0.461163724044E+03  energy without entropy=  -0.460916691055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0637: real time    1.0644
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1905: real time    1.2069

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1011454E-06  (-0.1748019E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0636736 magnetization 

  free energy =  -0.461163724145E+03  energy without entropy=  -0.460916691489E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.28093  -630.13382  -625.72760     0.42101    -1.28723    -3.77787
  Hartree     5.66204     4.26944     6.16053    -0.45126    -0.58912    -0.71001
  E(xc)    -439.62056  -439.60597  -439.67911     0.01632    -0.01550     0.00682
  Local      20.70040    23.89596    19.26373     1.41374     1.28999     1.81209
  n-local   377.55618   377.55618   377.55618     0.00000     0.00000     0.00000
  augment    17.16872    17.16872    17.16872     0.00000     0.00000     0.00000
  Kinetic   620.08842   621.83654   623.15469    -0.36328     0.58426     0.11283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36277     7.07553     9.98563     1.03652    -0.01760    -2.55615
  in kB       3.25390     2.22171     3.13548     0.32547    -0.00553    -0.80263
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.71 kB
  Total+kin.     5.229       3.856       5.059       0.399      -0.189      -0.749


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16372415 eV

  energy  without entropy=     -460.91669149  energy(sigma->0) =     -461.04020782
 
 d Force = 0.2730346E-01[ 0.109E-01, 0.437E-01]  d Energy = 0.2728774E-01 0.157E-04
 d Force = 0.9603895E-01[ 0.611E-01, 0.131E+00]  d Ewald  = 0.9603472E-01 0.422E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2092


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.163724  see above
  kinetic energy EKIN   =         8.849035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.93 K)
  nose potential ES     =        -9.041067
  nose kinetic   EPS    =         0.007885
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347871 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5620
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6393.67 KBytes
  max/ min on nodes  :        801.64        797.58

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.2426: real time    6.6155


--------------------------------------- Iteration   3276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5917: real time    1.5921
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7678: real time    1.8070

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2967283E-01  (-0.1015773E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635305 magnetization 

  free energy =  -0.461193396874E+03  energy without entropy=  -0.460947149135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0752: real time    1.0755
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2818

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8761300E-05  (-0.8732399E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.6835

  free energy =  -0.461193405636E+03  energy without entropy=  -0.460947164546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9431: real time    0.9433
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0630: real time    1.0831

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6242544E-07  (-0.1644087E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635163 magnetization 

  free energy =  -0.461193405698E+03  energy without entropy=  -0.460947162763E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -623.34320  -630.17806  -625.72641     0.35930    -1.17388    -3.80362
  Hartree     5.58914     4.26451     6.16478    -0.47249    -0.54578    -0.70873
  E(xc)    -439.61317  -439.60591  -439.66492     0.01773    -0.01735     0.00865
  Local      20.83895    23.94061    19.27909     1.47459     1.12072     1.84709
  n-local   377.52283   377.52283   377.52283     0.00000     0.00000     0.00000
  augment    17.16745    17.16745    17.16745     0.00000     0.00000     0.00000
  Kinetic   620.11164   621.92811   622.95939    -0.40472     0.58541     0.05767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36214     7.12804     9.79071     0.97441    -0.03088    -2.59893
  in kB       3.25371     2.23820     3.07428     0.30596    -0.00970    -0.81606
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.72 kB
  Total+kin.     5.257       3.882       5.013       0.380      -0.183      -0.763


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19340570 eV

  energy  without entropy=     -460.94716276  energy(sigma->0) =     -461.07028423
 
 d Force = 0.2968196E-01[ 0.130E-01, 0.464E-01]  d Energy = 0.2968155E-01 0.410E-06
 d Force = 0.1053188E+00[ 0.700E-01, 0.141E+00]  d Ewald  = 0.1053136E+00 0.521E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.193406  see above
  kinetic energy EKIN   =         8.943822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.88 K)
  nose potential ES     =        -9.112348
  nose kinetic   EPS    =         0.013442
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348490 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5605
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6394.73 KBytes
  max/ min on nodes  :        802.19        797.54

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0826: real time    6.4766


--------------------------------------- Iteration   3277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1201
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5823: real time    1.5825
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7576: real time    1.7976

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3137012E-01  (-0.1044830E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0633709 magnetization 

  free energy =  -0.461224775757E+03  energy without entropy=  -0.460979215483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1122
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0758: real time    1.0760
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2653: real time    1.2825

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9551380E-05  (-0.9537544E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0633540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7407
  0.7407

  free energy =  -0.461224785308E+03  energy without entropy=  -0.460979226782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9108: real time    0.9110
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0377: real time    1.0591

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1023550E-06  (-0.1502438E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0633540 magnetization 

  free energy =  -0.461224785411E+03  energy without entropy=  -0.460979228630E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1262: real time    0.1262
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -623.41288  -630.21117  -625.73709     0.29752    -1.06080    -3.81683
  Hartree     5.51743     4.25852     6.16371    -0.49276    -0.50276    -0.70318
  E(xc)    -439.60433  -439.60582  -439.65091     0.01918    -0.01920     0.01052
  Local      20.98039    23.98419    19.30639     1.53374     0.94969     1.86996
  n-local   377.49101   377.49101   377.49101     0.00000     0.00000     0.00000
  augment    17.16615    17.16615    17.16615     0.00000     0.00000     0.00000
  Kinetic   620.13552   622.01454   622.76563    -0.44720     0.58408     0.00113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.36180     7.18591     9.59338     0.91048    -0.04900    -2.63840
  in kB       3.25360     2.25637     3.01232     0.28589    -0.01538    -0.82845
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.72 kB
  Total+kin.     5.289       3.916       4.970       0.359      -0.177      -0.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22478541 eV

  energy  without entropy=     -460.97922863  energy(sigma->0) =     -461.10200702
 
 d Force = 0.3137540E-01[ 0.145E-01, 0.483E-01]  d Energy = 0.3137971E-01-0.431E-05
 d Force = 0.1134804E+00[ 0.777E-01, 0.149E+00]  d Ewald  = 0.1134749E+00 0.551E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.224785  see above
  kinetic energy EKIN   =         9.057333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.41 K)
  nose potential ES     =        -9.201200
  nose kinetic   EPS    =         0.019422
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349230 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3818: real time    0.5913
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6393.71 KBytes
  max/ min on nodes  :        802.11        796.60

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0498: real time    6.4431


--------------------------------------- Iteration   3278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5755: real time    1.5757
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7514: real time    1.7893

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3242859E-01  (-0.1060880E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0632087 magnetization 

  free energy =  -0.461257213895E+03  energy without entropy=  -0.461012224738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0638: real time    1.0642
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2763

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8429708E-05  (-0.8400206E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0631859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394

  free energy =  -0.461257222324E+03  energy without entropy=  -0.461012236926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1056
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9667: real time    0.9669
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0902: real time    1.1018

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6530581E-07  (-0.1605047E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0631859 magnetization 

  free energy =  -0.461257222390E+03  energy without entropy=  -0.461012236436E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.49014  -630.23173  -625.75962     0.23551    -0.94923    -3.81711
  Hartree     5.44635     4.25169     6.15570    -0.51189    -0.46043    -0.69311
  E(xc)    -439.59435  -439.60579  -439.63707     0.02061    -0.02105     0.01241
  Local      21.12517    24.02521    19.34710     1.59108     0.77859     1.87971
  n-local   377.45294   377.45294   377.45294     0.00000     0.00000     0.00000
  augment    17.16478    17.16478    17.16478     0.00000     0.00000     0.00000
  Kinetic   620.15919   622.09667   622.57459    -0.49060     0.58035    -0.05596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.35245     7.24227     9.38693     0.84472    -0.07177    -2.67406
  in kB       3.25066     2.27407     2.94749     0.26524    -0.02253    -0.83965
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.73 kB
  Total+kin.     5.321       3.954       4.927       0.337      -0.171      -0.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25722239 eV

  energy  without entropy=     -461.01223644  energy(sigma->0) =     -461.13472941
 
 d Force = 0.3242022E-01[ 0.153E-01, 0.495E-01]  d Energy = 0.3243698E-01-0.168E-04
 d Force = 0.1203585E+00[ 0.841E-01, 0.157E+00]  d Ewald  = 0.1203522E+00 0.636E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.257222  see above
  kinetic energy EKIN   =         9.186856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.43 K)
  nose potential ES     =        -9.304822
  nose kinetic   EPS    =         0.025106
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350081 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5649
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6395.20 KBytes
  max/ min on nodes  :        801.84        796.68

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0769: real time    6.4566


--------------------------------------- Iteration   3279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6040: real time    1.6042
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7803: real time    1.8213

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3276107E-01  (-0.1163780E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0630336 magnetization 

  free energy =  -0.461289983393E+03  energy without entropy=  -0.461045443164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1161
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    1.0648: real time    1.0651
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2555: real time    1.2750

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1204413E-04  (-0.1204035E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0630095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  0.7165

  free energy =  -0.461289995438E+03  energy without entropy=  -0.461045457344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9873: real time    0.9875
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1138: real time    1.1301

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1234903E-06  (-0.1921410E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0630095 magnetization 

  free energy =  -0.461289995561E+03  energy without entropy=  -0.461045458605E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1260: real time    0.1260
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.57505  -630.23837  -625.79388     0.17318    -0.84041    -3.80413
  Hartree     5.37683     4.24488     6.14217    -0.53008    -0.41906    -0.67854
  E(xc)    -439.58385  -439.60587  -439.62366     0.02199    -0.02287     0.01434
  Local      21.27207    24.06166    19.39950     1.64684     0.60913     1.87583
  n-local   377.42029   377.42029   377.42029     0.00000     0.00000     0.00000
  augment    17.16334    17.16334    17.16334     0.00000     0.00000     0.00000
  Kinetic   620.18268   622.17406   622.38841    -0.53464     0.57424    -0.11333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.34483     7.30850     9.18468     0.77728    -0.09896    -2.70584
  in kB       3.24827     2.29487     2.88399     0.24407    -0.03107    -0.84963
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.75 kB
  Total+kin.     5.356       3.999       4.887       0.314      -0.166      -0.800


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28999556 eV

  energy  without entropy=     -461.04545860  energy(sigma->0) =     -461.16772708
 
 d Force = 0.3276220E-01[ 0.154E-01, 0.502E-01]  d Energy = 0.3277317E-01-0.110E-04
 d Force = 0.1258039E+00[ 0.890E-01, 0.163E+00]  d Ewald  = 0.1257970E+00 0.687E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.289996  see above
  kinetic energy EKIN   =         9.329189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.85 K)
  nose potential ES     =        -9.420015
  nose kinetic   EPS    =         0.029819
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351003 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.5922
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6395.51 KBytes
  max/ min on nodes  :        802.46        796.13

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1450: real time    6.5452


--------------------------------------- Iteration   3280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5863: real time    1.5867
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7620: real time    1.7992

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3228559E-01  (-0.1104413E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628539 magnetization 

  free energy =  -0.461322281026E+03  energy without entropy=  -0.461078060339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1248
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0628: real time    1.0633
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2821

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1138423E-04  (-0.1136117E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.461322292410E+03  energy without entropy=  -0.461078078320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9985: real time    0.9993
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1194: real time    1.1420

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1138724E-06  (-0.1982468E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0628319 magnetization 

  free energy =  -0.461322292524E+03  energy without entropy=  -0.461078075984E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.66759  -630.22977  -625.83964     0.11044    -0.73554    -3.77769
  Hartree     5.30806     4.23837     6.12166    -0.54714    -0.37922    -0.65941
  E(xc)    -439.57347  -439.60599  -439.61123     0.02335    -0.02466     0.01626
  Local      21.42169    24.09189    19.46485     1.70075     0.44330     1.85764
  n-local   377.38560   377.38560   377.38560     0.00000     0.00000     0.00000
  augment    17.16190    17.16190    17.16190     0.00000     0.00000     0.00000
  Kinetic   620.20518   622.24770   622.20853    -0.57912     0.56588    -0.17004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32988     7.37821     8.98018     0.70827    -0.13025    -2.73323
  in kB       3.24358     2.31675     2.81977     0.22240    -0.04090    -0.85823
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.76 kB
  Total+kin.     5.390       4.049       4.849       0.291      -0.161      -0.809


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32229252 eV

  energy  without entropy=     -461.07807598  energy(sigma->0) =     -461.20018425
 
 d Force = 0.3230636E-01[ 0.146E-01, 0.500E-01]  d Energy = 0.3229696E-01 0.939E-05
 d Force = 0.1297016E+00[ 0.923E-01, 0.167E+00]  d Ewald  = 0.1296940E+00 0.764E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2225


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.322293  see above
  kinetic energy EKIN   =         9.480603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.56 K)
  nose potential ES     =        -9.543268
  nose kinetic   EPS    =         0.033002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351955 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.6113
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6395.59 KBytes
  max/ min on nodes  :        802.50        795.78

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.1339: real time    6.5752


--------------------------------------- Iteration   3281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1236
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5933: real time    1.5935
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7691: real time    1.8128

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3101927E-01  (-0.1038775E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0626767 magnetization 

  free energy =  -0.461353311685E+03  energy without entropy=  -0.461109283456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0620: real time    1.0624
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2528: real time    1.2728

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8763076E-05  (-0.8749697E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0626549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  0.7328

  free energy =  -0.461353320448E+03  energy without entropy=  -0.461109294054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1127
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9992: real time    0.9996
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1246: real time    1.1419

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.9210589E-07  (-0.1559591E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0626549 magnetization 

  free energy =  -0.461353320540E+03  energy without entropy=  -0.461109295120E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3354: real time    0.3362
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.76759  -630.20476  -625.89660     0.04726    -0.63580    -3.73765
  Hartree     5.24140     4.23311     6.09557    -0.56303    -0.34110    -0.63584
  E(xc)    -439.56380  -439.60591  -439.60044     0.02475    -0.02640     0.01815
  Local      21.57223    24.11373    19.54146     1.75273     0.28267     1.82500
  n-local   377.35092   377.35092   377.35092     0.00000     0.00000     0.00000
  augment    17.16048    17.16048    17.16048     0.00000     0.00000     0.00000
  Kinetic   620.22702   622.31712   622.03688    -0.62374     0.55544    -0.22572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30917     7.45320     8.77678     0.63797    -0.16519    -2.75605
  in kB       3.23707     2.34030     2.75591     0.20032    -0.05187    -0.86540
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.78 kB
  Total+kin.     5.423       4.103       4.812       0.266      -0.157      -0.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35332054 eV

  energy  without entropy=     -461.10929512  energy(sigma->0) =     -461.23130783
 
 d Force = 0.3103313E-01[ 0.130E-01, 0.490E-01]  d Energy = 0.3102802E-01 0.511E-05
 d Force = 0.1319636E+00[ 0.939E-01, 0.170E+00]  d Ewald  = 0.1319554E+00 0.821E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2296


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.353321  see above
  kinetic energy EKIN   =         9.636947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.41 K)
  nose potential ES     =        -9.670844
  nose kinetic   EPS    =         0.034281
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352937 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.6040
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6394.73 KBytes
  max/ min on nodes  :        802.30        796.05

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1351: real time    6.5908


--------------------------------------- Iteration   3282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5670: real time    1.5673
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7433: real time    1.7842

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2899986E-01  (-0.1026871E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0625062 magnetization 

  free energy =  -0.461382320309E+03  energy without entropy=  -0.461138355367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0895: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0726: real time    1.0733
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2557: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8494059E-05  (-0.8452657E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0624808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.461382328803E+03  energy without entropy=  -0.461138371233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1060
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9261: real time    0.9263
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0396: real time    1.0614

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5795891E-07  (-0.1661142E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0624808 magnetization 

  free energy =  -0.461382328861E+03  energy without entropy=  -0.461138367958E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -623.87482  -630.16231  -625.96435    -0.01636    -0.54231    -3.68402
  Hartree     5.17622     4.22907     6.06261    -0.57778    -0.30519    -0.60784
  E(xc)    -439.55527  -439.60526  -439.59171     0.02627    -0.02802     0.01992
  Local      21.72399    24.12591    19.63035     1.80273     0.12919     1.77758
  n-local   377.31619   377.31619   377.31619     0.00000     0.00000     0.00000
  augment    17.15906    17.15906    17.15906     0.00000     0.00000     0.00000
  Kinetic   620.24765   622.38303   621.87458    -0.66823     0.54311    -0.27949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28153     7.53420     8.57523     0.56663    -0.20322    -2.77385
  in kB       3.22840     2.36573     2.69262     0.17792    -0.06381    -0.87099
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.80 kB
  Total+kin.     5.454       4.162       4.775       0.241      -0.153      -0.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38232886 eV

  energy  without entropy=     -461.13836796  energy(sigma->0) =     -461.26034841
 
 d Force = 0.2899072E-01[ 0.107E-01, 0.472E-01]  d Energy = 0.2900832E-01-0.176E-04
 d Force = 0.1325378E+00[ 0.938E-01, 0.171E+00]  d Ewald  = 0.1325288E+00 0.898E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2038


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.382329  see above
  kinetic energy EKIN   =         9.793773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.29 K)
  nose potential ES     =        -9.798884
  nose kinetic   EPS    =         0.033504
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353936 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5761
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6395.47 KBytes
  max/ min on nodes  :        801.60        796.33

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0314: real time    6.4245


--------------------------------------- Iteration   3283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.2569
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.5869: real time    1.5874
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0620
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7647: real time    1.9419

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2618836E-01  (-0.1065297E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0623344 magnetization 

  free energy =  -0.461408517161E+03  energy without entropy=  -0.461164498677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0730: real time    1.0734
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1124296E-04  (-0.1121094E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0623142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6768
  0.6768

  free energy =  -0.461408528404E+03  energy without entropy=  -0.461164509783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1054: real time    0.1291
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9933: real time    0.9936
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1273: real time    1.1519

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.9930136E-07  (-0.1864561E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0623142 magnetization 

  free energy =  -0.461408528503E+03  energy without entropy=  -0.461164511616E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0667
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -623.98887  -630.10157  -626.04245    -0.08036    -0.45613    -3.61696
  Hartree     5.11318     4.22735     6.02426    -0.59140    -0.27187    -0.57566
  E(xc)    -439.54826  -439.60357  -439.58490     0.02797    -0.02949     0.02149
  Local      21.87583    24.12626    19.72955     1.85071    -0.01534     1.71562
  n-local   377.28691   377.28691   377.28691     0.00000     0.00000     0.00000
  augment    17.15771    17.15771    17.15771     0.00000     0.00000     0.00000
  Kinetic   620.26757   622.44488   621.72349    -0.71242     0.52901    -0.33094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25257     7.62649     8.38309     0.49450    -0.24382    -2.78646
  in kB       3.21930     2.39471     2.63229     0.15527    -0.07656    -0.87495
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.82 kB
  Total+kin.     5.482       4.226       4.741       0.215      -0.149      -0.826


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40852850 eV

  energy  without entropy=     -461.16451162  energy(sigma->0) =     -461.28652006
 
 d Force = 0.2622075E-01[ 0.768E-02, 0.448E-01]  d Energy = 0.2619964E-01 0.211E-04
 d Force = 0.1314313E+00[ 0.921E-01, 0.171E+00]  d Ewald  = 0.1314219E+00 0.939E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.408529  see above
  kinetic energy EKIN   =         9.946418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.03 K)
  nose potential ES     =        -9.923519
  nose kinetic   EPS    =         0.030764
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354866 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5674
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6393.48 KBytes
  max/ min on nodes  :        801.84        796.64

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1447: real time    6.6584


--------------------------------------- Iteration   3284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1201
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6101: real time    1.6103
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7861: real time    1.8257

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2265055E-01  (-0.1086187E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0621837 magnetization 

  free energy =  -0.461431178954E+03  energy without entropy=  -0.461186994477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0747: real time    1.0752
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2616: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1136198E-04  (-0.1133539E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0621688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.461431190316E+03  energy without entropy=  -0.461187010562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0302: real time    1.0304
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1579: real time    1.1706

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1034132E-06  (-0.1884667E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0621688 magnetization 

  free energy =  -0.461431190419E+03  energy without entropy=  -0.461187007750E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.10926  -630.02195  -626.13036    -0.14468    -0.37822    -3.53677
  Hartree     5.05181     4.22806     5.97934    -0.60385    -0.24152    -0.53944
  E(xc)    -439.54300  -439.60056  -439.57926     0.02985    -0.03080     0.02278
  Local      22.02776    24.11370    19.83985     1.89651    -0.14921     1.63922
  n-local   377.25404   377.25404   377.25404     0.00000     0.00000     0.00000
  augment    17.15652    17.15652    17.15652     0.00000     0.00000     0.00000
  Kinetic   620.28657   622.50307   621.58501    -0.75598     0.51352    -0.37925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.21294     7.72138     8.19364     0.42185    -0.28624    -2.79346
  in kB       3.20686     2.42451     2.57280     0.13246    -0.08988    -0.87714
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.83 kB
  Total+kin.     5.504       4.291       4.705       0.189      -0.146      -0.828


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43119042 eV

  energy  without entropy=     -461.18700775  energy(sigma->0) =     -461.30909908
 
 d Force = 0.2265593E-01[ 0.380E-02, 0.415E-01]  d Energy = 0.2266192E-01-0.599E-05
 d Force = 0.1286754E+00[ 0.888E-01, 0.169E+00]  d Ewald  = 0.1286659E+00 0.941E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2171


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.431190  see above
  kinetic energy EKIN   =        10.090020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.49 K)
  nose potential ES     =       -10.040984
  nose kinetic   EPS    =         0.026391
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355763 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5756
    FEWALD:  cpu time    0.0241: real time    0.0282

 real space projection operators:
  total allocation   :       6394.73 KBytes
  max/ min on nodes  :        801.52        796.88

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.1936: real time    6.6005


--------------------------------------- Iteration   3285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1236
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.4948: real time    1.4953
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6701: real time    1.7147

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1847936E-01  (-0.1003115E-03)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0620764 magnetization 

  free energy =  -0.461449669680E+03  energy without entropy=  -0.461205225180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0742: real time    1.0745
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6621211E-05  (-0.6597356E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0620536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6751
  0.6751

  free energy =  -0.461449676302E+03  energy without entropy=  -0.461205227095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0275
     EDDAV:  cpu time    0.8740: real time    0.8742
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9946: real time    1.0201

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4098592E-07  (-0.1377238E-06)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0620536 magnetization 

  free energy =  -0.461449676343E+03  energy without entropy=  -0.461205230388E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3356: real time    0.3362
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.23534  -629.92309  -626.22747    -0.20919    -0.30944    -3.44392
  Hartree     4.99304     4.23232     5.92970    -0.61515    -0.21428    -0.49968
  E(xc)    -439.53963  -439.59626  -439.57394     0.03182    -0.03196     0.02379
  Local      22.17831    24.08642    19.95874     1.94000    -0.27100     1.54925
  n-local   377.23308   377.23308   377.23308     0.00000     0.00000     0.00000
  augment    17.15555    17.15555    17.15555     0.00000     0.00000     0.00000
  Kinetic   620.30536   622.55637   621.46118    -0.79851     0.49691    -0.42386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.17889     7.83290     8.02535     0.34898    -0.32978    -2.79442
  in kB       3.19617     2.45953     2.51995     0.10958    -0.10355    -0.87745
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.85 kB
  Total+kin.     5.525       4.361       4.672       0.162      -0.143      -0.827


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44967634 eV

  energy  without entropy=     -461.20523039  energy(sigma->0) =     -461.32745337
 
 d Force = 0.1849585E-01[-0.474E-03, 0.375E-01]  d Energy = 0.1848592E-01 0.992E-05
 d Force = 0.1243454E+00[ 0.839E-01, 0.165E+00]  d Ewald  = 0.1243356E+00 0.979E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.449676  see above
  kinetic energy EKIN   =        10.219944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.53 K)
  nose potential ES     =       -10.147736
  nose kinetic   EPS    =         0.020915
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356553 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5749
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        801.29        796.80

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9181: real time    6.3191


--------------------------------------- Iteration   3286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5932: real time    1.5936
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7687: real time    1.8110

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1391068E-01  (-0.1064091E-03)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0619834 magnetization 

  free energy =  -0.461463586980E+03  energy without entropy=  -0.461218796914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0639: real time    1.0641
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9233340E-05  (-0.9232642E-05)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0619574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.461463596213E+03  energy without entropy=  -0.461218810087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1108
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9619: real time    0.9622
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0879: real time    1.1022

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.8318239E-07  (-0.1608509E-06)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0619574 magnetization 

  free energy =  -0.461463596296E+03  energy without entropy=  -0.461218807341E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.36637  -629.80495  -626.33314    -0.27372    -0.25054    -3.33903
  Hartree     4.93626     4.24010     5.87363    -0.62516    -0.19068    -0.45638
  E(xc)    -439.53798  -439.59115  -439.56831     0.03376    -0.03297     0.02456
  Local      22.32756    24.04390    20.08745     1.98095    -0.37895     1.44604
  n-local   377.21369   377.21369   377.21369     0.00000     0.00000     0.00000
  augment    17.15474    17.15474    17.15474     0.00000     0.00000     0.00000
  Kinetic   620.32379   622.60470   621.35259    -0.83986     0.47941    -0.46402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14019     7.94953     7.86915     0.27597    -0.37374    -2.78883
  in kB       3.18401     2.49615     2.47091     0.08665    -0.11735    -0.87569
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.87 kB
  Total+kin.     5.539       4.431       4.640       0.135      -0.140      -0.824


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46359630 eV

  energy  without entropy=     -461.21880734  energy(sigma->0) =     -461.34120182
 
 d Force = 0.1390838E-01[-0.525E-02, 0.331E-01]  d Energy = 0.1391995E-01-0.116E-04
 d Force = 0.1185785E+00[ 0.777E-01, 0.160E+00]  d Ewald  = 0.1185686E+00 0.995E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.463596  see above
  kinetic energy EKIN   =        10.331919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.01 K)
  nose potential ES     =       -10.240570
  nose kinetic   EPS    =         0.014996
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357251 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5784
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        801.60        796.99

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.1041: real time    6.4937


--------------------------------------- Iteration   3287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5032: real time    1.5036
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6791: real time    1.7176

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.8956625E-02  (-0.1029239E-03)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0619008 magnetization 

  free energy =  -0.461472552838E+03  energy without entropy=  -0.461227360661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1140
    SETDIJ:  cpu time    0.0264: real time    0.0287
     EDDAV:  cpu time    1.0872: real time    1.0887
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2782: real time    1.2987

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5019535E-05  (-0.4981161E-05)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0618795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  0.6986

  free energy =  -0.461472557857E+03  energy without entropy=  -0.461227360935E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8652: real time    0.8655
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9936: real time    1.0085

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.6649316E-08  (-0.1049404E-06)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0618795 magnetization 

  free energy =  -0.461472557864E+03  energy without entropy=  -0.461227364032E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.50150  -629.66781  -626.44670    -0.33807    -0.20210    -3.22292
  Hartree     4.88211     4.25210     5.81380    -0.63393    -0.17075    -0.41033
  E(xc)    -439.53756  -439.58605  -439.56234     0.03555    -0.03385     0.02517
  Local      22.47421    23.98531    20.22254     2.01923    -0.47198     1.33116
  n-local   377.20182   377.20182   377.20182     0.00000     0.00000     0.00000
  augment    17.15412    17.15412    17.15412     0.00000     0.00000     0.00000
  Kinetic   620.34292   622.64652   621.26070    -0.87971     0.46130    -0.49929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10463     8.07453     7.73244     0.20306    -0.41738    -2.77621
  in kB       3.17285     2.53540     2.42798     0.06376    -0.13106    -0.87173
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.89 kB
  Total+kin.     5.548       4.502       4.609       0.107      -0.137      -0.818


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47255786 eV

  energy  without entropy=     -461.22736403  energy(sigma->0) =     -461.34996095
 
 d Force = 0.8937631E-02[-0.103E-01, 0.282E-01]  d Energy = 0.8961568E-02-0.239E-04
 d Force = 0.1115536E+00[ 0.702E-01, 0.153E+00]  d Ewald  = 0.1115440E+00 0.961E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.472558  see above
  kinetic energy EKIN   =        10.422113
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.81 K)
  nose potential ES     =       -10.316724
  nose kinetic   EPS    =         0.009347
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357823 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5832
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6393.52 KBytes
  max/ min on nodes  :        801.09        796.80

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9391: real time    6.3561


--------------------------------------- Iteration   3288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1190
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.4250: real time    1.4253
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6005: real time    1.6400

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.3676280E-02  (-0.1046053E-03)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0618440 magnetization 

  free energy =  -0.461476234137E+03  energy without entropy=  -0.461230593690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1166
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0758: real time    1.0762
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2872

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4323302E-05  (-0.4271351E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0618301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6028
  0.6028

  free energy =  -0.461476238460E+03  energy without entropy=  -0.461230602221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8450: real time    0.8453
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9731: real time    0.9859

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1846001E-07  (-0.9978351E-07)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0618301 magnetization 

  free energy =  -0.461476238442E+03  energy without entropy=  -0.461230598189E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.63977  -629.51229  -626.56742    -0.40200    -0.16456    -3.09654
  Hartree     4.83029     4.26837     5.74851    -0.64139    -0.15475    -0.36176
  E(xc)    -439.53760  -439.58204  -439.55642     0.03712    -0.03458     0.02564
  Local      22.61801    23.91056    20.36534     2.05459    -0.54888     1.20566
  n-local   377.18578   377.18578   377.18578     0.00000     0.00000     0.00000
  augment    17.15378    17.15378    17.15378     0.00000     0.00000     0.00000
  Kinetic   620.36290   622.68177   621.18592    -0.91779     0.44296    -0.52897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06189     8.19444     7.60400     0.13054    -0.45981    -2.75597
  in kB       3.15943     2.57305     2.38765     0.04099    -0.14438    -0.86537
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.90 kB
  Total+kin.     5.549       4.568       4.576       0.080      -0.134      -0.809


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47623844 eV

  energy  without entropy=     -461.23059819  energy(sigma->0) =     -461.35341832
 
 d Force = 0.3701121E-02[-0.157E-01, 0.231E-01]  d Energy = 0.3680578E-02 0.205E-04
 d Force = 0.1034841E+00[ 0.619E-01, 0.145E+00]  d Ewald  = 0.1034745E+00 0.964E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1457: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.476238  see above
  kinetic energy EKIN   =        10.487381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.84 K)
  nose potential ES     =       -10.373974
  nose kinetic   EPS    =         0.004640
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358193 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.6078
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6394.80 KBytes
  max/ min on nodes  :        800.94        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.8190: real time    6.2216


--------------------------------------- Iteration   3289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4794: real time    1.4796
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6550: real time    1.6970

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.1674864E-02  (-0.1053357E-03)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618193 magnetization 

  free energy =  -0.461474563596E+03  energy without entropy=  -0.461228458147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1157
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0875: real time    1.0877
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2804: real time    1.2983

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4825395E-05  (-0.4823479E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7011
  0.7011

  free energy =  -0.461474568422E+03  energy without entropy=  -0.461228459845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8613: real time    0.8615
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9885: real time    1.0043

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1622175E-07  (-0.1000486E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618044 magnetization 

  free energy =  -0.461474568438E+03  energy without entropy=  -0.461228461907E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2275: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -624.78015  -629.33936  -626.69458    -0.46523    -0.13814    -2.96100
  Hartree     4.78065     4.28937     5.68030    -0.64765    -0.14282    -0.31141
  E(xc)    -439.53739  -439.58004  -439.55122     0.03850    -0.03513     0.02595
  Local      22.75847    23.81950    20.51275     2.08693    -0.60877     1.07145
  n-local   377.18451   377.18451   377.18451     0.00000     0.00000     0.00000
  augment    17.15365    17.15365    17.15365     0.00000     0.00000     0.00000
  Kinetic   620.38449   622.70892   621.12887    -0.95367     0.42465    -0.55288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.03274     8.32506     7.50279     0.05887    -0.50021    -2.72789
  in kB       3.15027     2.61406     2.35587     0.01849    -0.15706    -0.85656
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.91 kB
  Total+kin.     5.547       4.634       4.545       0.052      -0.131      -0.798


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47456844 eV

  energy  without entropy=     -461.22846191  energy(sigma->0) =     -461.35151517
 
 d Force =-0.1657492E-02[-0.210E-01, 0.177E-01]  d Energy =-0.1670004E-02 0.125E-04
 d Force = 0.9462106E-01[ 0.528E-01, 0.136E+00]  d Ewald  = 0.9461206E-01 0.900E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1945


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.474568  see above
  kinetic energy EKIN   =        10.525458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.02 K)
  nose potential ES     =       -10.410711
  nose kinetic   EPS    =         0.001421
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358400 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3803: real time    0.5982
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        802.07        797.34

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9122: real time    6.3018


--------------------------------------- Iteration   3290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1252
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4708: real time    1.4711
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6466: real time    1.6915

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.6964730E-02  (-0.1068668E-03)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0618100 magnetization 

  free energy =  -0.461467603692E+03  energy without entropy=  -0.461221032220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1365
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.0889: real time    1.0892
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2859: real time    1.3218

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5134216E-05  (-0.5111956E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0618015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690

  free energy =  -0.461467608826E+03  energy without entropy=  -0.461221040081E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8648: real time    0.8650
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9883: real time    1.0125

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.9365522E-08  (-0.1100057E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0618015 magnetization 

  free energy =  -0.461467608835E+03  energy without entropy=  -0.461221036905E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3359: real time    0.3362
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.92154  -629.15031  -626.82746    -0.52744    -0.12289    -2.81756
  Hartree     4.73358     4.31472     5.60756    -0.65259    -0.13502    -0.25969
  E(xc)    -439.53639  -439.58028  -439.54717     0.03974    -0.03546     0.02601
  Local      22.89471    23.71283    20.66608     2.11590    -0.65111     0.93018
  n-local   377.19156   377.19156   377.19156     0.00000     0.00000     0.00000
  augment    17.15369    17.15369    17.15369     0.00000     0.00000     0.00000
  Kinetic   620.40771   622.72802   621.08933    -0.98706     0.40679    -0.57057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01182     8.45874     7.42210    -0.01146    -0.53770    -2.69162
  in kB       3.14371     2.65604     2.33053    -0.00360    -0.16884    -0.84517
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.92 kB
  Total+kin.     5.540       4.696       4.514       0.025      -0.128      -0.783


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46760884 eV

  energy  without entropy=     -461.22103691  energy(sigma->0) =     -461.34432287
 
 d Force =-0.6942797E-02[-0.263E-01, 0.124E-01]  d Energy =-0.6959603E-02 0.168E-04
 d Force = 0.8522661E-01[ 0.433E-01, 0.127E+00]  d Ewald  = 0.8521841E-01 0.820E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.467609  see above
  kinetic energy EKIN   =        10.535137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.32 K)
  nose potential ES     =       -10.425995
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358426 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5866
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        802.38        796.25

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9124: real time    6.3420


--------------------------------------- Iteration   3291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4312: real time    1.4315
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6092: real time    1.6492

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.1209373E-01  (-0.1063743E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0618302 magnetization 

  free energy =  -0.461455515098E+03  energy without entropy=  -0.461208503154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1178
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0638: real time    1.0640
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2564: real time    1.2756

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4016756E-05  (-0.3967525E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0618256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.461455519114E+03  energy without entropy=  -0.461208498204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8321: real time    0.8323
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9479: real time    0.9750

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2638581E-07  (-0.9850255E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0618256 magnetization 

  free energy =  -0.461455519088E+03  energy without entropy=  -0.461208502260E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.06280  -628.94672  -626.96534    -0.58833    -0.11867    -2.66758
  Hartree     4.68849     4.34499     5.53310    -0.65626    -0.13126    -0.20746
  E(xc)    -439.53458  -439.58215  -439.54450     0.04091    -0.03555     0.02580
  Local      23.02705    23.59055    20.82196     2.14136    -0.67571     0.78428
  n-local   377.20353   377.20353   377.20353     0.00000     0.00000     0.00000
  augment    17.15393    17.15393    17.15393     0.00000     0.00000     0.00000
  Kinetic   620.43279   622.73820   621.06751    -1.01763     0.38967    -0.58207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99693     8.59082     7.35869    -0.07995    -0.57152    -2.64703
  in kB       3.13903     2.69751     2.31063    -0.02510    -0.17946    -0.83117
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.92 kB
  Total+kin.     5.528       4.754       4.483      -0.002      -0.125      -0.766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45551909 eV

  energy  without entropy=     -461.20850226  energy(sigma->0) =     -461.33201067
 
 d Force =-0.1208317E-01[-0.314E-01, 0.722E-02]  d Energy =-0.1208975E-01 0.658E-05
 d Force = 0.7557166E-01[ 0.337E-01, 0.117E+00]  d Ewald  = 0.7556403E-01 0.763E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.455519  see above
  kinetic energy EKIN   =        10.516215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.73 K)
  nose potential ES     =       -10.419589
  nose kinetic   EPS    =         0.000609
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358285 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5795
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        801.72        796.45

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.7969: real time    6.1948


--------------------------------------- Iteration   3292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1225
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    1.4885: real time    1.4892
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6648: real time    1.7074

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1682625E-01  (-0.1060806E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0618761 magnetization 

  free energy =  -0.461438692860E+03  energy without entropy=  -0.461191271876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1103
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0761: real time    1.0764
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4290550E-05  (-0.4266355E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0618763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572

  free energy =  -0.461438697151E+03  energy without entropy=  -0.461191275457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1102
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8565: real time    0.8567
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9736: real time    0.9961

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1913122E-08  (-0.9436407E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0618763 magnetization 

  free energy =  -0.461438697153E+03  energy without entropy=  -0.461191273374E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.20279  -628.73045  -627.10754    -0.64756    -0.12514    -2.51253
  Hartree     4.64583     4.37966     5.45528    -0.65863    -0.13157    -0.15518
  E(xc)    -439.53242  -439.58449  -439.54320     0.04206    -0.03540     0.02532
  Local      23.15498    23.45374    20.98174     2.16314    -0.68247     0.63565
  n-local   377.20607   377.20607   377.20607     0.00000     0.00000     0.00000
  augment    17.15437    17.15437    17.15437     0.00000     0.00000     0.00000
  Kinetic   620.45911   622.73982   621.06285    -1.04520     0.37372    -0.58718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.97365     8.70722     7.29807    -0.14619    -0.60085    -2.59392
  in kB       3.13172     2.73406     2.29159    -0.04590    -0.18867    -0.81449
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.92 kB
  Total+kin.     5.506       4.802       4.446      -0.027      -0.121      -0.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43869715 eV

  energy  without entropy=     -461.19127337  energy(sigma->0) =     -461.31498526
 
 d Force =-0.1684202E-01[-0.359E-01, 0.223E-02]  d Energy =-0.1682194E-01-0.201E-04
 d Force = 0.6592311E-01[ 0.242E-01, 0.108E+00]  d Ewald  = 0.6591667E-01 0.644E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.438697  see above
  kinetic energy EKIN   =        10.469674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.29 K)
  nose potential ES     =       -10.391957
  nose kinetic   EPS    =         0.002981
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357999 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3787: real time    0.5794
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        801.48        796.56

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.8898: real time    6.2780


--------------------------------------- Iteration   3293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4611: real time    1.4615
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6379: real time    1.6767

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.2104168E-01  (-0.1046008E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619458 magnetization 

  free energy =  -0.461417655472E+03  energy without entropy=  -0.461169876252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1100
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0648: real time    1.0650
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2706

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4429106E-05  (-0.4409116E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6377
  0.6377

  free energy =  -0.461417659901E+03  energy without entropy=  -0.461169875080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1178
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    0.8565: real time    0.8567
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9832: real time    1.0034

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1440458E-07  (-0.1002183E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0619472 magnetization 

  free energy =  -0.461417659887E+03  energy without entropy=  -0.461169878040E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -625.34038  -628.50356  -627.25337    -0.70481    -0.14176    -2.35396
  Hartree     4.60468     4.41895     5.37710    -0.65984    -0.13575    -0.10369
  E(xc)    -439.53082  -439.58617  -439.54328     0.04319    -0.03503     0.02461
  Local      23.27950    23.30309    21.14189     2.18124    -0.67171     0.48684
  n-local   377.22040   377.22040   377.22040     0.00000     0.00000     0.00000
  augment    17.15495    17.15495    17.15495     0.00000     0.00000     0.00000
  Kinetic   620.48630   622.73226   621.07501    -1.06941     0.35915    -0.58614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96314     8.82844     7.26122    -0.20964    -0.62510    -2.53233
  in kB       3.12842     2.77213     2.28002    -0.06583    -0.19628    -0.79515
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.91 kB
  Total+kin.     5.481       4.847       4.412      -0.052      -0.118      -0.723


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41765989 eV

  energy  without entropy=     -461.16987804  energy(sigma->0) =     -461.29376896
 
 d Force =-0.2105577E-01[-0.400E-01,-0.215E-02]  d Energy =-0.2103727E-01-0.185E-04
 d Force = 0.5653427E-01[ 0.150E-01, 0.981E-01]  d Ewald  = 0.5652891E-01 0.536E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.417660  see above
  kinetic energy EKIN   =        10.397563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.05 K)
  nose potential ES     =       -10.344249
  nose kinetic   EPS    =         0.006791
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357554 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5788
    FEWALD:  cpu time    0.0255: real time    0.0257

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        801.29        797.07

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8444: real time    6.2506


--------------------------------------- Iteration   3294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1203
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.4001: real time    1.4007
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5765: real time    1.6167

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.2475058E-01  (-0.9933122E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620361 magnetization 

  free energy =  -0.461392909318E+03  energy without entropy=  -0.461144823364E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1150
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0871: real time    1.0875
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2778: real time    1.2983

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4385246E-05  (-0.4365458E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  0.6786

  free energy =  -0.461392913703E+03  energy without entropy=  -0.461144831187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8369: real time    0.8374
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9621: real time    0.9791

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.4658432E-08  (-0.9838185E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620462 magnetization 

  free energy =  -0.461392913698E+03  energy without entropy=  -0.461144828194E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3359
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.47447  -628.26829  -627.40218    -0.75975    -0.16786    -2.19342
  Hartree     4.56578     4.46197     5.29676    -0.65987    -0.14372    -0.05346
  E(xc)    -439.53070  -439.58657  -439.54479     0.04426    -0.03450     0.02367
  Local      23.39984    23.14057    21.30396     2.19558    -0.64383     0.33989
  n-local   377.23733   377.23733   377.23733     0.00000     0.00000     0.00000
  augment    17.15576    17.15576    17.15576     0.00000     0.00000     0.00000
  Kinetic   620.51383   622.71601   621.10309    -1.09012     0.34629    -0.57905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95589     8.94529     7.23844    -0.26992    -0.64362    -2.46237
  in kB       3.12614     2.80882     2.27287    -0.08475    -0.20210    -0.77318
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     5.452       4.886       4.377      -0.075      -0.114      -0.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.39291370 eV

  energy  without entropy=     -461.14482819  energy(sigma->0) =     -461.26887095
 
 d Force =-0.2473416E-01[-0.434E-01,-0.602E-02]  d Energy =-0.2474619E-01 0.120E-04
 d Force = 0.4763806E-01[ 0.642E-02, 0.889E-01]  d Ewald  = 0.4763423E-01 0.383E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.392914  see above
  kinetic energy EKIN   =        10.302718
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.10 K)
  nose potential ES     =       -10.278242
  nose kinetic   EPS    =         0.011498
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356940 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3812: real time    0.5709
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6395.16 KBytes
  max/ min on nodes  :        802.15        796.80

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.8029: real time    6.1765


--------------------------------------- Iteration   3295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5355: real time    1.5359
       DOS:  cpu time    0.0024: real time    0.0094
    CHARGE:  cpu time    0.0596: real time    0.0640
    MIXING:  cpu time    0.0047: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time    1.7114: real time    1.7904

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2772473E-01  (-0.1000744E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0621523 magnetization 

  free energy =  -0.461365188970E+03  energy without entropy=  -0.461116858359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.2080
    SETDIJ:  cpu time    0.0265: real time    0.0310
     EDDAV:  cpu time    1.0753: real time    1.0788
       DOS:  cpu time    0.0024: real time    0.0067
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.3793

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7897544E-05  (-0.7884593E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0621612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.461365196867E+03  energy without entropy=  -0.461116859941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1440
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9113: real time    0.9130
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0204: real time    1.0807

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4688991E-07  (-0.1627742E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0621612 magnetization 

  free energy =  -0.461365196914E+03  energy without entropy=  -0.461116863453E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3331: real time    0.3334
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.60401  -628.02700  -627.55335    -0.81209    -0.20258    -2.03250
  Hartree     4.52779     4.50907     5.21738    -0.65883    -0.15512    -0.00535
  E(xc)    -439.53276  -439.58583  -439.54794     0.04521    -0.03384     0.02255
  Local      23.51744    22.96713    21.46431     2.20617    -0.59967     0.19748
  n-local   377.25609   377.25609   377.25609     0.00000     0.00000     0.00000
  augment    17.15668    17.15668    17.15668     0.00000     0.00000     0.00000
  Kinetic   620.54110   622.69069   621.14630    -1.10708     0.33519    -0.56650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95083     9.05533     7.22796    -0.32661    -0.65603    -2.38431
  in kB       3.12456     2.84337     2.26958    -0.10255    -0.20599    -0.74867
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.89 kB
  Total+kin.     5.417       4.919       4.341      -0.096      -0.110      -0.671


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36519691 eV

  energy  without entropy=     -461.11686345  energy(sigma->0) =     -461.24103018
 
 d Force =-0.2771128E-01[-0.461E-01,-0.932E-02]  d Energy =-0.2771678E-01 0.551E-05
 d Force = 0.3942231E-01[-0.142E-02, 0.803E-01]  d Ewald  = 0.3941953E-01 0.278E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0099

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.365197  see above
  kinetic energy EKIN   =        10.188793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.56 K)
  nose potential ES     =       -10.196276
  nose kinetic   EPS    =         0.016464
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356216 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5755
    FEWALD:  cpu time    0.0242: real time    0.0249

 real space projection operators:
  total allocation   :       6396.56 KBytes
  max/ min on nodes  :        802.23        797.03

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9750: real time    6.5656


--------------------------------------- Iteration   3296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1224
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5738: real time    1.5740
       DOS:  cpu time    0.0025: real time    0.0045
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7511: real time    1.7930

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2992900E-01  (-0.1023374E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0622718 magnetization 

  free energy =  -0.461335267863E+03  energy without entropy=  -0.461086740421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1265
    SETDIJ:  cpu time    0.0264: real time    0.0273
     EDDAV:  cpu time    1.0746: real time    1.0750
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2970

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7550280E-05  (-0.7546837E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0622837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.6951

  free energy =  -0.461335275413E+03  energy without entropy=  -0.461086748159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1162
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9555: real time    0.9557
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0833: real time    1.1019

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5493985E-07  (-0.1376286E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0622837 magnetization 

  free energy =  -0.461335275468E+03  energy without entropy=  -0.461086747072E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3357: real time    0.3361
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.72802  -627.78210  -627.70627    -0.86153    -0.24495    -1.87276
  Hartree     4.49192     4.55894     5.13682    -0.65668    -0.16974     0.04019
  E(xc)    -439.53710  -439.58471  -439.55281     0.04601    -0.03307     0.02131
  Local      23.63092    22.78571    21.62481     2.21296    -0.54018     0.06168
  n-local   377.28351   377.28351   377.28351     0.00000     0.00000     0.00000
  augment    17.15762    17.15762    17.15762     0.00000     0.00000     0.00000
  Kinetic   620.56729   622.65644   621.20354    -1.12023     0.32609    -0.54888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95466     9.16392     7.23572    -0.37948    -0.66185    -2.29845
  in kB       3.12576     2.87746     2.27201    -0.11916    -0.20782    -0.72171
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.88 kB
  Total+kin.     5.382       4.948       4.308      -0.116      -0.105      -0.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33527547 eV

  energy  without entropy=     -461.08674707  energy(sigma->0) =     -461.21101127
 
 d Force =-0.2992149E-01[-0.481E-01,-0.118E-01]  d Energy =-0.2992145E-01-0.480E-07
 d Force = 0.3202412E-01[-0.840E-02, 0.724E-01]  d Ewald  = 0.3202252E-01 0.161E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.335275  see above
  kinetic energy EKIN   =        10.059988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.56 K)
  nose potential ES     =       -10.101161
  nose kinetic   EPS    =         0.021040
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355408 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3767: real time    0.5552
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        801.95        797.42

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0995: real time    6.4820


--------------------------------------- Iteration   3297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5180: real time    1.5182
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6935: real time    1.7331

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3139655E-01  (-0.1003612E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0623983 magnetization 

  free energy =  -0.461303878868E+03  energy without entropy=  -0.461055206853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0718: real time    1.0722
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6497816E-05  (-0.6466229E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0624097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.461303885365E+03  energy without entropy=  -0.461055206383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9123: real time    0.9125
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0386: real time    1.0582

 eigenvalue-minimisations  :   436
 total energy-change (2. order) : 0.1629815E-08  (-0.1345357E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0624097 magnetization 

  free energy =  -0.461303885364E+03  energy without entropy=  -0.461055210581E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.84561  -627.53599  -627.86032    -0.90787    -0.29389    -1.71572
  Hartree     4.45646     4.61218     5.05832    -0.65350    -0.18719     0.08241
  E(xc)    -439.54330  -439.58425  -439.55922     0.04665    -0.03217     0.02002
  Local      23.74217    22.59729    21.78159     2.21597    -0.46656    -0.06501
  n-local   377.30995   377.30995   377.30995     0.00000     0.00000     0.00000
  augment    17.15861    17.15861    17.15861     0.00000     0.00000     0.00000
  Kinetic   620.59173   622.61329   621.27398    -1.12939     0.31887    -0.52707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95851     9.25958     7.25142    -0.42815    -0.66094    -2.20536
  in kB       3.12697     2.90750     2.27694    -0.13444    -0.20753    -0.69248
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.86 kB
  Total+kin.     5.344       4.970       4.275      -0.134      -0.100      -0.609


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30388536 eV

  energy  without entropy=     -461.05521058  energy(sigma->0) =     -461.17954797
 
 d Force =-0.3140712E-01[-0.493E-01,-0.135E-01]  d Energy =-0.3139010E-01-0.170E-04
 d Force = 0.2553485E-01[-0.144E-01, 0.655E-01]  d Ewald  = 0.2553447E-01 0.385E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1449: real time    0.2077


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.303885  see above
  kinetic energy EKIN   =         9.920755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.23 K)
  nose potential ES     =        -9.996073
  nose kinetic   EPS    =         0.024649
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354554 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5659
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        802.27        796.91

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9792: real time    6.3570


--------------------------------------- Iteration   3298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1214
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4930: real time    1.4934
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6690: real time    1.7111

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3219029E-01  (-0.9794824E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625260 magnetization 

  free energy =  -0.461271695072E+03  energy without entropy=  -0.461022914490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1218
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0856: real time    1.0860
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0610
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2805: real time    1.3022

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6670960E-05  (-0.6639643E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  0.6769

  free energy =  -0.461271701743E+03  energy without entropy=  -0.461022924056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9112: real time    0.9116
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0409: real time    1.0532

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3367177E-07  (-0.1335416E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0625480 magnetization 

  free energy =  -0.461271701776E+03  energy without entropy=  -0.461022921983E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2182: real time    0.2182
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.95600  -627.29102  -628.01490    -0.95090    -0.34828    -1.56285
  Hartree     4.42254     4.66731     4.98003    -0.64947    -0.20720     0.12090
  E(xc)    -439.55046  -439.58536  -439.56667     0.04715    -0.03113     0.01877
  Local      23.85001    22.40516    21.93610     2.21551    -0.37999    -0.18077
  n-local   377.34188   377.34188   377.34188     0.00000     0.00000     0.00000
  augment    17.15970    17.15970    17.15970     0.00000     0.00000     0.00000
  Kinetic   620.61382   622.56150   621.35674    -1.13466     0.31361    -0.50159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.97000     9.34768     7.28140    -0.47237    -0.65298    -2.10554
  in kB       3.13058     2.93517     2.28636    -0.14832    -0.20504    -0.66114
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.85 kB
  Total+kin.     5.306       4.989       4.246      -0.150      -0.094      -0.576


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27170178 eV

  energy  without entropy=     -461.02292198  energy(sigma->0) =     -461.14731188
 
 d Force =-0.3215858E-01[-0.497E-01,-0.146E-01]  d Energy =-0.3218359E-01 0.250E-04
 d Force = 0.2000028E-01[-0.195E-01, 0.595E-01]  d Ewald  = 0.2000095E-01-0.670E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2204


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.271702  see above
  kinetic energy EKIN   =         9.775675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.73 K)
  nose potential ES     =        -9.884447
  nose kinetic   EPS    =         0.026852
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353622 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3765: real time    0.6073
    FEWALD:  cpu time    0.0254: real time    0.0257

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        801.84        797.42

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9821: real time    6.4358


--------------------------------------- Iteration   3299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1228
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5409: real time    1.5412
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7168: real time    1.7594

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3211324E-01  (-0.9954848E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0626723 magnetization 

  free energy =  -0.461239588502E+03  energy without entropy=  -0.460990736833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0718: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2643: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8872867E-05  (-0.8858137E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0626869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  0.6885

  free energy =  -0.461239597375E+03  energy without entropy=  -0.460990742283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9370: real time    0.9378
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0624: real time    1.0842

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.4049843E-07  (-0.1748164E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0626869 magnetization 

  free energy =  -0.461239597415E+03  energy without entropy=  -0.460990744722E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0672
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3357: real time    0.3360
    STRESS:  cpu time    0.1263: real time    0.1263
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.05850  -627.04945  -628.16940    -0.99046    -0.40689    -1.41550
  Hartree     4.38849     4.72485     4.90514    -0.64472    -0.22935     0.15518
  E(xc)    -439.55758  -439.58853  -439.57452     0.04754    -0.02990     0.01761
  Local      23.95624    22.21045    22.08459     2.21173    -0.28188    -0.28368
  n-local   377.36866   377.36866   377.36866     0.00000     0.00000     0.00000
  augment    17.16077    17.16077    17.16077     0.00000     0.00000     0.00000
  Kinetic   620.63265   622.50118   621.45076    -1.13582     0.31001    -0.47333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.97924     9.41644     7.31450    -0.51173    -0.63802    -1.99972
  in kB       3.13348     2.95676     2.29675    -0.16068    -0.20034    -0.62791
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.83 kB
  Total+kin.     5.267       4.999       4.217      -0.164      -0.087      -0.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23959742 eV

  energy  without entropy=     -460.99074472  energy(sigma->0) =     -461.11517107
 
 d Force =-0.3212052E-01[-0.493E-01,-0.149E-01]  d Energy =-0.3210436E-01-0.162E-04
 d Force = 0.1542294E-01[-0.236E-01, 0.544E-01]  d Ewald  = 0.1542492E-01-0.198E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.239597  see above
  kinetic energy EKIN   =         9.629340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.18 K)
  nose potential ES     =        -9.769864
  nose kinetic   EPS    =         0.027397
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352724 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3746: real time    0.6005
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6396.13 KBytes
  max/ min on nodes  :        801.84        796.80

    ORTHCH:  cpu time    0.1008: real time    0.1009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0324: real time    6.4429


--------------------------------------- Iteration   3300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5684: real time    1.5686
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7447: real time    1.7832

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3129218E-01  (-0.1109278E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628017 magnetization 

  free energy =  -0.461208305199E+03  energy without entropy=  -0.460959400834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0883: real time    1.0885
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2768: real time    1.2938

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9860480E-05  (-0.9863470E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6927
  0.6927

  free energy =  -0.461208315059E+03  energy without entropy=  -0.460959412747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1249
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9776: real time    0.9779
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0924: real time    1.1324

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9899986E-07  (-0.1633458E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0628187 magnetization 

  free energy =  -0.461208315158E+03  energy without entropy=  -0.460959410824E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.15252  -626.81338  -628.32321    -1.02646    -0.46852    -1.27497
  Hartree     4.35597     4.78304     4.83106    -0.63909    -0.25327     0.18485
  E(xc)    -439.56370  -439.59364  -439.58206     0.04786    -0.02852     0.01652
  Local      24.05905    22.01659    22.22937     2.20461    -0.17373    -0.37220
  n-local   377.38754   377.38754   377.38754     0.00000     0.00000     0.00000
  augment    17.16178    17.16178    17.16178     0.00000     0.00000     0.00000
  Kinetic   620.64776   622.43271   621.55445    -1.13297     0.30800    -0.44272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98439     9.46314     7.34744    -0.54606    -0.61604    -1.88853
  in kB       3.13509     2.97142     2.30709    -0.17146    -0.19344    -0.59300
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.81 kB
  Total+kin.     5.227       5.003       4.188      -0.176      -0.080      -0.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20831516 eV

  energy  without entropy=     -460.95941082  energy(sigma->0) =     -461.08386299
 
 d Force =-0.3128379E-01[-0.482E-01,-0.144E-01]  d Energy =-0.3128226E-01-0.153E-05
 d Force = 0.1176448E-01[-0.268E-01, 0.503E-01]  d Ewald  = 0.1176698E-01-0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.208315  see above
  kinetic energy EKIN   =         9.486171
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.73 K)
  nose potential ES     =        -9.655933
  nose kinetic   EPS    =         0.026244
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351832 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5942
    FEWALD:  cpu time    0.0253: real time    0.0254

 real space projection operators:
  total allocation   :       6395.55 KBytes
  max/ min on nodes  :        802.15        796.29

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1014: real time    6.5380


--------------------------------------- Iteration   3301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5431: real time    1.5433
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7194: real time    1.7600

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2976403E-01  (-0.1112274E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0629203 magnetization 

  free energy =  -0.461178551034E+03  energy without entropy=  -0.460929614790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1164
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0876: real time    1.0881
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2774: real time    1.2983

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7026181E-05  (-0.6994394E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0629351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6684
  0.6684

  free energy =  -0.461178558060E+03  energy without entropy=  -0.460929616291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1140
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    0.9314: real time    0.9316
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0577: real time    1.0742

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1085073E-07  (-0.1453863E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0629351 magnetization 

  free energy =  -0.461178558071E+03  energy without entropy=  -0.460929619831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3372: real time    0.3374
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2284
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.23761  -626.58477  -628.47569    -1.05883    -0.53195    -1.14242
  Hartree     4.32294     4.84275     4.76127    -0.63279    -0.27856     0.20949
  E(xc)    -439.56813  -439.60004  -439.58870     0.04812    -0.02699     0.01549
  Local      24.16064    21.82402    22.36637     2.19446    -0.05706    -0.44469
  n-local   377.41157   377.41157   377.41157     0.00000     0.00000     0.00000
  augment    17.16269    17.16269    17.16269     0.00000     0.00000     0.00000
  Kinetic   620.65818   622.35669   621.66691    -1.12614     0.30720    -0.41086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99877     9.50142     7.39293    -0.57517    -0.58736    -1.77299
  in kB       3.13961     2.98344     2.32138    -0.18060    -0.18443    -0.55672
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.79 kB
  Total+kin.     5.191       5.004       4.165      -0.185      -0.071      -0.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17855807 eV

  energy  without entropy=     -460.92961983  energy(sigma->0) =     -461.05408895
 
 d Force =-0.2973447E-01[-0.463E-01,-0.131E-01]  d Energy =-0.2975709E-01 0.226E-04
 d Force = 0.8939349E-02[-0.292E-01, 0.471E-01]  d Ewald  = 0.8942793E-02-0.344E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.178558  see above
  kinetic energy EKIN   =         9.350225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.51 K)
  nose potential ES     =        -9.546187
  nose kinetic   EPS    =         0.023561
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350959 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3779: real time    0.5687
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        802.38        796.84

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0476: real time    6.5044


--------------------------------------- Iteration   3302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5339: real time    1.5342
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7101: real time    1.7489

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2762859E-01  (-0.1117550E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0630155 magnetization 

  free energy =  -0.461150929474E+03  energy without entropy=  -0.460901967795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1447: real time    1.1452
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3370: real time    1.3609

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.8600068E-05  (-0.8605696E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0630314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  0.7343

  free energy =  -0.461150938074E+03  energy without entropy=  -0.460901976733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0092: real time    1.0097
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1346: real time    1.1542

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1094277E-06  (-0.1742609E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0630314 magnetization 

  free energy =  -0.461150938184E+03  energy without entropy=  -0.460901976022E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.31338  -626.36534  -628.62616    -1.08758    -0.59600    -1.01887
  Hartree     4.29090     4.90249     4.69350    -0.62588    -0.30487     0.22885
  E(xc)    -439.57067  -439.60673  -439.59412     0.04828    -0.02533     0.01450
  Local      24.25945    21.63555    22.49758     2.18162     0.06668    -0.50016
  n-local   377.44196   377.44196   377.44196     0.00000     0.00000     0.00000
  augment    17.16345    17.16345    17.16345     0.00000     0.00000     0.00000
  Kinetic   620.66369   622.27341   621.78684    -1.11557     0.30746    -0.37813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02391     9.53330     7.45156    -0.59912    -0.55206    -1.65382
  in kB       3.14750     2.99345     2.33979    -0.18812    -0.17335    -0.51930
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.77 kB
  Total+kin.     5.162       5.004       4.149      -0.192      -0.062      -0.431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15093818 eV

  energy  without entropy=     -460.90197602  energy(sigma->0) =     -461.02645710
 
 d Force =-0.2765401E-01[-0.441E-01,-0.112E-01]  d Energy =-0.2761989E-01-0.341E-04
 d Force = 0.6835454E-02[-0.309E-01, 0.446E-01]  d Ewald  = 0.6838704E-02-0.325E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.150938  see above
  kinetic energy EKIN   =         9.225018
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.62 K)
  nose potential ES     =        -9.443981
  nose kinetic   EPS    =         0.019691
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350210 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3761: real time    0.5748
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        802.50        796.72

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1678: real time    6.5611


--------------------------------------- Iteration   3303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6193: real time    1.6197
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7963: real time    1.8379

 eigenvalue-minimisations  :   932
 total energy-change (2. order) : 0.2520932E-01  (-0.1208017E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631035 magnetization 

  free energy =  -0.461125728757E+03  energy without entropy=  -0.460876751073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0717: real time    1.0720
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2806

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1197537E-04  (-0.1193068E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589

  free energy =  -0.461125740732E+03  energy without entropy=  -0.460876757256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9740: real time    0.9742
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0996: real time    1.1191

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.7756125E-07  (-0.2089739E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0631241 magnetization 

  free energy =  -0.461125740810E+03  energy without entropy=  -0.460876760958E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2176: real time    0.2177
    FORNL :  cpu time    0.3369: real time    0.3370
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.37958  -626.15667  -628.77394    -1.11272    -0.65954    -0.90527
  Hartree     4.25821     4.96278     4.63107    -0.61853    -0.33180     0.24279
  E(xc)    -439.57153  -439.61263  -439.59837     0.04831    -0.02357     0.01362
  Local      24.35726    21.45174    22.61911     2.16637     0.19596    -0.53770
  n-local   377.46862   377.46862   377.46862     0.00000     0.00000     0.00000
  augment    17.16424    17.16424    17.16424     0.00000     0.00000     0.00000
  Kinetic   620.66393   622.18372   621.91373    -1.10124     0.30839    -0.34551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04967     9.55032     7.51297    -0.61781    -0.51055    -1.53207
  in kB       3.15559     2.99879     2.35907    -0.19399    -0.16031    -0.48107
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.76 kB
  Total+kin.     5.136       5.000       4.136      -0.198      -0.051      -0.393


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12574081 eV

  energy  without entropy=     -460.87676096  energy(sigma->0) =     -461.00125088
 
 d Force =-0.2521825E-01[-0.415E-01,-0.893E-02]  d Energy =-0.2519737E-01-0.209E-04
 d Force = 0.5304271E-02[-0.321E-01, 0.427E-01]  d Ewald  = 0.5307987E-02-0.372E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1460: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.125741  see above
  kinetic energy EKIN   =         9.113502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.15 K)
  nose potential ES     =        -9.352405
  nose kinetic   EPS    =         0.015111
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349533 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.6054
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        801.91        796.84

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.1514: real time    6.5694


--------------------------------------- Iteration   3304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5531: real time    1.5536
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7289: real time    1.7710

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2241931E-01  (-0.1128790E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0632052 magnetization 

  free energy =  -0.461103321427E+03  energy without entropy=  -0.460854324717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1105
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0645: real time    1.0647
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6328556E-05  (-0.6349870E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0632189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  0.7842

  free energy =  -0.461103327755E+03  energy without entropy=  -0.460854331769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9005: real time    0.9008
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0211: real time    1.0463

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5258335E-07  (-0.9843904E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0632189 magnetization 

  free energy =  -0.461103327808E+03  energy without entropy=  -0.460854330597E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.43606  -625.96007  -628.91825    -1.13434    -0.72146    -0.80241
  Hartree     4.22671     5.02206     4.57131    -0.61071    -0.35906     0.25112
  E(xc)    -439.57134  -439.61683  -439.60185     0.04819    -0.02175     0.01289
  Local      24.45209    21.27522    22.73350     2.14899     0.32945    -0.55680
  n-local   377.48463   377.48463   377.48463     0.00000     0.00000     0.00000
  augment    17.16506    17.16506    17.16506     0.00000     0.00000     0.00000
  Kinetic   620.65899   622.08815   622.04610    -1.08348     0.30965    -0.31324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06860     9.54672     7.56901    -0.63136    -0.46317    -1.40843
  in kB       3.16154     2.99767     2.37666    -0.19825    -0.14544    -0.44225
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.74 kB
  Total+kin.     5.111       4.993       4.125      -0.201      -0.040      -0.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10332781 eV

  energy  without entropy=     -460.85433060  energy(sigma->0) =     -460.97882920
 
 d Force =-0.2241300E-01[-0.385E-01,-0.632E-02]  d Energy =-0.2241300E-01-0.163E-08
 d Force = 0.4192456E-02[-0.330E-01, 0.414E-01]  d Ewald  = 0.4196478E-02-0.402E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.103328  see above
  kinetic energy EKIN   =         9.018231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.19 K)
  nose potential ES     =        -9.274212
  nose kinetic   EPS    =         0.010371
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348938 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5776
    FEWALD:  cpu time    0.0239: real time    0.0245

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        802.34        796.41

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9924: real time    6.3938


--------------------------------------- Iteration   3305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5234: real time    1.5236
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6998: real time    1.7376

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1924655E-01  (-0.1190694E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0632907 magnetization 

  free energy =  -0.461084081202E+03  energy without entropy=  -0.460835066090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0890: real time    1.0893
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2831: real time    1.2993

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5640388E-05  (-0.5609420E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0632963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5613
  0.5613

  free energy =  -0.461084086842E+03  energy without entropy=  -0.460835069280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1032: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8616: real time    0.8618
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9930: real time    1.0095

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.4083631E-08  (-0.1144727E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0632963 magnetization 

  free energy =  -0.461084086838E+03  energy without entropy=  -0.460835071264E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1262: real time    0.1262
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.48272  -625.77670  -629.05830    -1.15258    -0.78075    -0.71096
  Hartree     4.19417     5.08156     4.51745    -0.60258    -0.38626     0.25373
  E(xc)    -439.57079  -439.61871  -439.60516     0.04790    -0.01991     0.01237
  Local      24.54628    21.10542    22.83693     2.12976     0.46567    -0.55691
  n-local   377.49774   377.49774   377.49774     0.00000     0.00000     0.00000
  augment    17.16574    17.16574    17.16574     0.00000     0.00000     0.00000
  Kinetic   620.64835   621.98751   622.18304    -1.06217     0.31076    -0.28211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08728     9.53108     7.62596    -0.63966    -0.41050    -1.28389
  in kB       3.16740     2.99275     2.39455    -0.20085    -0.12890    -0.40314
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.73 kB
  Total+kin.     5.091       4.984       4.118      -0.201      -0.027      -0.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08408684 eV

  energy  without entropy=     -460.83507126  energy(sigma->0) =     -460.95957905
 
 d Force =-0.1924273E-01[-0.351E-01,-0.334E-02]  d Energy =-0.1924097E-01-0.176E-05
 d Force = 0.3329749E-02[-0.337E-01, 0.403E-01]  d Ewald  = 0.3333573E-02-0.382E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.084087  see above
  kinetic energy EKIN   =         8.941346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.80 K)
  nose potential ES     =        -9.211754
  nose kinetic   EPS    =         0.006033
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348461 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5519
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        802.73        796.91

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9661: real time    6.3195


--------------------------------------- Iteration   3306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1207
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5957: real time    1.5959
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7721: real time    1.8132

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1590160E-01  (-0.1138592E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0633453 magnetization 

  free energy =  -0.461068185243E+03  energy without entropy=  -0.460819146947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0873: real time    1.0877
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2667: real time    1.2954

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7489587E-05  (-0.7495322E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0633534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8677
  0.8677

  free energy =  -0.461068192733E+03  energy without entropy=  -0.460819155890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1101
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9454: real time    0.9456
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0709: real time    1.0844

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6005894E-07  (-0.1155239E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0633534 magnetization 

  free energy =  -0.461068192793E+03  energy without entropy=  -0.460819155095E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.51959  -625.60745  -629.19321    -1.16758    -0.83647    -0.63149
  Hartree     4.16262     5.13959     4.46734    -0.59415    -0.41310     0.25067
  E(xc)    -439.57038  -439.61793  -439.60882     0.04745    -0.01804     0.01201
  Local      24.63742    20.94497    22.93130     2.10894     0.60326    -0.53812
  n-local   377.51018   377.51018   377.51018     0.00000     0.00000     0.00000
  augment    17.16623    17.16623    17.16623     0.00000     0.00000     0.00000
  Kinetic   620.63261   621.88208   622.32334    -1.03752     0.31145    -0.25215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10759     9.50619     7.68487    -0.64287    -0.35290    -1.15908
  in kB       3.17378     2.98494     2.41305    -0.20186    -0.11081    -0.36395
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.72 kB
  Total+kin.     5.077       4.975       4.117      -0.200      -0.014      -0.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06819279 eV

  energy  without entropy=     -460.81915509  energy(sigma->0) =     -460.94367394
 
 d Force =-0.1589296E-01[-0.318E-01,-0.168E-04]  d Energy =-0.1589405E-01 0.109E-05
 d Force = 0.2535909E-02[-0.344E-01, 0.394E-01]  d Ewald  = 0.2539090E-02-0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.068193  see above
  kinetic energy EKIN   =         8.884397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.03 K)
  nose potential ES     =        -9.166927
  nose kinetic   EPS    =         0.002614
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348109 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3812: real time    0.5692
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        803.09        797.15

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1037: real time    6.4793


--------------------------------------- Iteration   3307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5672: real time    1.5676
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7434: real time    1.7794

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1250749E-01  (-0.1117175E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0633850 magnetization 

  free energy =  -0.461055685244E+03  energy without entropy=  -0.460806627607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0888: real time    1.0893
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2769: real time    1.3005

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5727386E-05  (-0.5674044E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0633903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5648
  0.5648

  free energy =  -0.461055690971E+03  energy without entropy=  -0.460806628929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1150
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9229: real time    0.9232
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0481: real time    1.0683

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1285980E-07  (-0.1128978E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0633903 magnetization 

  free energy =  -0.461055690958E+03  energy without entropy=  -0.460806631803E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3361: real time    0.3363
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.54677  -625.45306  -629.32205    -1.17956    -0.88775    -0.56442
  Hartree     4.13011     5.19736     4.42383    -0.58554    -0.43931     0.24184
  E(xc)    -439.57040  -439.61462  -439.61326     0.04686    -0.01609     0.01183
  Local      24.72737    20.79330    23.01302     2.08674     0.74094    -0.50026
  n-local   377.51947   377.51947   377.51947     0.00000     0.00000     0.00000
  augment    17.16652    17.16652    17.16652     0.00000     0.00000     0.00000
  Kinetic   620.61180   621.77241   622.46653    -1.00946     0.31128    -0.22395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12661     9.46987     7.74257    -0.64096    -0.29093    -1.03496
  in kB       3.17975     2.97354     2.43116    -0.20126    -0.09135    -0.32498
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.72 kB
  Total+kin.     5.067       4.966       4.119      -0.197      -0.000      -0.245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05569096 eV

  energy  without entropy=     -460.80663180  energy(sigma->0) =     -460.93116138
 
 d Force =-0.1252132E-01[-0.283E-01, 0.330E-02]  d Energy =-0.1250183E-01-0.195E-04
 d Force = 0.1629861E-02[-0.352E-01, 0.385E-01]  d Ewald  = 0.1632538E-02-0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2246


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.055691  see above
  kinetic energy EKIN   =         8.848390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.91 K)
  nose potential ES     =        -9.141138
  nose kinetic   EPS    =         0.000525
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347914 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3749: real time    0.6127
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        804.18        797.07

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0546: real time    6.5107


--------------------------------------- Iteration   3308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1242
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4536: real time    1.4541
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6291: real time    1.6737

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.9201460E-02  (-0.1084671E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0634096 magnetization 

  free energy =  -0.461046489511E+03  energy without entropy=  -0.460797410001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0829: real time    1.0834
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2658: real time    1.2888

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3449560E-05  (-0.3448168E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0634122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8595
  0.8595

  free energy =  -0.461046492960E+03  energy without entropy=  -0.460797415293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1062
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    0.8404: real time    0.8406
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9624: real time    0.9761

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1877515E-07  (-0.6157843E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0634122 magnetization 

  free energy =  -0.461046492979E+03  energy without entropy=  -0.460797414906E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3357
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.56442  -625.31407  -629.44381    -1.18873    -0.93383    -0.51006
  Hartree     4.09895     5.25308     4.38462    -0.57667    -0.46464     0.22735
  E(xc)    -439.57088  -439.60938  -439.61859     0.04614    -0.01399     0.01180
  Local      24.81324    20.65295    23.08396     2.06334     0.87748    -0.44377
  n-local   377.52753   377.52753   377.52753     0.00000     0.00000     0.00000
  augment    17.16666    17.16666    17.16666     0.00000     0.00000     0.00000
  Kinetic   620.58679   621.65881   622.61181    -0.97824     0.31005    -0.19754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14639     9.42409     7.80069    -0.63416    -0.22494    -0.91223
  in kB       3.18596     2.95916     2.44941    -0.19913    -0.07063    -0.28644
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.72 kB
  Total+kin.     5.063       4.957       4.126      -0.192       0.014      -0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04649298 eV

  energy  without entropy=     -460.79741491  energy(sigma->0) =     -460.92195394
 
 d Force =-0.9200202E-02[-0.250E-01, 0.664E-02]  d Energy =-0.9197979E-02-0.222E-05
 d Force = 0.4196156E-03[-0.365E-01, 0.374E-01]  d Ewald  = 0.4215477E-03-0.193E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1459: real time    0.2618


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.046493  see above
  kinetic energy EKIN   =         8.833889
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.46 K)
  nose potential ES     =        -9.135276
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347841 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3815: real time    0.6193
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        804.41        797.93

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
     LOOP+:  cpu time    5.8457: real time    6.3396


--------------------------------------- Iteration   3309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1263
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5961: real time    1.5964
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7722: real time    1.8188

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.6112327E-02  (-0.1235515E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634210 magnetization 

  free energy =  -0.461040380634E+03  energy without entropy=  -0.460791291726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1141
    SETDIJ:  cpu time    0.0267: real time    0.0271
     EDDAV:  cpu time    1.0645: real time    1.0649
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2743

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8468945E-05  (-0.8437006E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316

  free energy =  -0.461040389102E+03  energy without entropy=  -0.460791297958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0097: real time    1.0102
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1272: real time    1.1533

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.4232925E-07  (-0.1565446E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634222 magnetization 

  free energy =  -0.461040389145E+03  energy without entropy=  -0.460791300388E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.57276  -625.19081  -629.55745    -1.19535    -0.97402    -0.46862
  Hartree     4.06689     5.30846     4.35268    -0.56774    -0.48878     0.20732
  E(xc)    -439.57160  -439.60307  -439.62462     0.04532    -0.01168     0.01197
  Local      24.89711    20.52273    23.14024     2.03914     1.01166    -0.36904
  n-local   377.53098   377.53098   377.53098     0.00000     0.00000     0.00000
  augment    17.16672    17.16672    17.16672     0.00000     0.00000     0.00000
  Kinetic   620.55773   621.54201   622.75912    -0.94381     0.30734    -0.17336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.16358     9.36552     7.85617    -0.62243    -0.15549    -0.79173
  in kB       3.19136     2.94077     2.46683    -0.19544    -0.04882    -0.24860
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.72 kB
  Total+kin.     5.063       4.948       4.137      -0.186       0.030      -0.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04038914 eV

  energy  without entropy=     -460.79130039  energy(sigma->0) =     -460.91584477
 
 d Force =-0.6084967E-02[-0.220E-01, 0.984E-02]  d Energy =-0.6103834E-02 0.189E-04
 d Force =-0.1274371E-02[-0.383E-01, 0.358E-01]  d Ewald  =-0.1272962E-02-0.141E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2637


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.040389  see above
  kinetic energy EKIN   =         8.840943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.68 K)
  nose potential ES     =        -9.149699
  nose kinetic   EPS    =         0.001256
  ---------------------------------------------------
  total energy   ETOTAL =      -461.347889 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3745: real time    0.5552
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        804.18        798.12

    ORTHCH:  cpu time    0.1005: real time    0.1006
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    6.1354: real time    6.5882


--------------------------------------- Iteration   3310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5599: real time    1.5603
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7357: real time    1.7761

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3298066E-02  (-0.1245381E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634291 magnetization 

  free energy =  -0.461037091036E+03  energy without entropy=  -0.460788000607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0999: real time    1.1001
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2905: real time    1.3120

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.5409026E-05  (-0.5403408E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6938
  0.6938

  free energy =  -0.461037096445E+03  energy without entropy=  -0.460788007764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9555: real time    0.9557
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0808: real time    1.1001

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4808135E-07  (-0.8525280E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634263 magnetization 

  free energy =  -0.461037096493E+03  energy without entropy=  -0.460788007146E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.57211  -625.08347  -629.66182    -1.19965    -1.00771    -0.44015
  Hartree     4.03622     5.36174     4.32589    -0.55876    -0.51155     0.18199
  E(xc)    -439.57215  -439.59659  -439.63078     0.04437    -0.00919     0.01234
  Local      24.97601    20.40508    23.18332     2.01436     1.14242    -0.27699
  n-local   377.52904   377.52904   377.52904     0.00000     0.00000     0.00000
  augment    17.16672    17.16672    17.16672     0.00000     0.00000     0.00000
  Kinetic   620.52575   621.42207   622.90779    -0.90624     0.30302    -0.15118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.17799     9.29310     7.90867    -0.60592    -0.08300    -0.67400
  in kB       3.19588     2.91803     2.48332    -0.19026    -0.02606    -0.21163
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.72 kB
  Total+kin.     5.068       4.938       4.152      -0.177       0.046      -0.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03709649 eV

  energy  without entropy=     -460.78800715  energy(sigma->0) =     -460.91255182
 
 d Force =-0.3267801E-02[-0.193E-01, 0.127E-01]  d Energy =-0.3292651E-02 0.249E-04
 d Force =-0.3631773E-02[-0.409E-01, 0.336E-01]  d Ewald  =-0.3631666E-02-0.107E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2337


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.037096  see above
  kinetic energy EKIN   =         8.869158
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.56 K)
  nose potential ES     =        -9.184232
  nose kinetic   EPS    =         0.004103
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348067 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5735
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        803.16        798.09

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1433: real time    6.5861


--------------------------------------- Iteration   3311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4061: real time    1.4063
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5821: real time    1.6212

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.7653015E-03  (-0.1242984E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0634285 magnetization 

  free energy =  -0.461036331144E+03  energy without entropy=  -0.460787257772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1163
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0747: real time    1.0750
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2535: real time    1.2861

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3323714E-05  (-0.3281719E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0634179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305

  free energy =  -0.461036334468E+03  energy without entropy=  -0.460787262547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1079
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8520: real time    0.8522
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9671: real time    0.9885

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4125059E-07  (-0.9263304E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0634179 magnetization 

  free energy =  -0.461036334426E+03  energy without entropy=  -0.460787263620E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2963: real time    0.2964
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.56281  -624.99204  -629.75575    -1.20191    -1.03439    -0.42461
  Hartree     4.00505     5.41448     4.30679    -0.54977    -0.53274     0.15150
  E(xc)    -439.57209  -439.59068  -439.63642     0.04328    -0.00659     0.01291
  Local      25.05156    20.29870    23.20966     1.98926     1.26882    -0.16834
  n-local   377.52497   377.52497   377.52497     0.00000     0.00000     0.00000
  augment    17.16663    17.16663    17.16663     0.00000     0.00000     0.00000
  Kinetic   620.49117   621.29976   623.05770    -0.86563     0.29673    -0.13117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19298     9.21034     7.96207    -0.58477    -0.00818    -0.55970
  in kB       3.20059     2.89204     2.50009    -0.18362    -0.00257    -0.17575
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.73 kB
  Total+kin.     5.079       4.927       4.171      -0.167       0.062      -0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03633443 eV

  energy  without entropy=     -460.78726362  energy(sigma->0) =     -460.91179902
 
 d Force =-0.7505512E-03[-0.168E-01, 0.153E-01]  d Energy =-0.7620671E-03 0.115E-04
 d Force =-0.6797481E-02[-0.443E-01, 0.308E-01]  d Ewald  =-0.6798659E-02 0.118E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2646


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.036334  see above
  kinetic energy EKIN   =         8.917788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.07 K)
  nose potential ES     =        -9.238179
  nose kinetic   EPS    =         0.008336
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348389 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5708
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6396.09 KBytes
  max/ min on nodes  :        802.97        797.77

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7887: real time    6.2357


--------------------------------------- Iteration   3312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5884: real time    1.5886
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7653: real time    1.8068

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1398779E-02  (-0.1394343E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0634061 magnetization 

  free energy =  -0.461037733246E+03  energy without entropy=  -0.460788704155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0877: real time    1.0887
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2756: real time    1.2961

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8073276E-05  (-0.8065020E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.461037741320E+03  energy without entropy=  -0.460788713230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9281: real time    0.9283
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0542: real time    1.0688

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6988239E-07  (-0.1215380E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0633904 magnetization 

  free energy =  -0.461037741389E+03  energy without entropy=  -0.460788713732E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.54531  -624.91635  -629.83803    -1.20240    -1.05364    -0.42180
  Hartree     3.97535     5.46520     4.29385    -0.54082    -0.55217     0.11613
  E(xc)    -439.57114  -439.58569  -439.64096     0.04208    -0.00398     0.01367
  Local      25.12111    20.20535    23.22014     1.96405     1.38987    -0.04431
  n-local   377.51843   377.51843   377.51843     0.00000     0.00000     0.00000
  augment    17.16638    17.16638    17.16638     0.00000     0.00000     0.00000
  Kinetic   620.45514   621.17527   623.20815    -0.82218     0.28832    -0.11299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.20846     9.11710     8.01648    -0.55927     0.06839    -0.44931
  in kB       3.20545     2.86277     2.51717    -0.17561     0.02148    -0.14108
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.74 kB
  Total+kin.     5.095       4.916       4.196      -0.155       0.079      -0.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03774139 eV

  energy  without entropy=     -460.78871373  energy(sigma->0) =     -460.91322756
 
 d Force = 0.1404048E-02[-0.148E-01, 0.176E-01]  d Energy = 0.1406963E-02-0.292E-05
 d Force =-0.1091234E-01[-0.488E-01, 0.270E-01]  d Ewald  =-0.1091480E-01 0.246E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1448: real time    0.2712


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.037741  see above
  kinetic energy EKIN   =         8.985669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.18 K)
  nose potential ES     =        -9.310340
  nose kinetic   EPS    =         0.013565
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348848 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3814: real time    0.5807
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.64 KBytes
  max/ min on nodes  :        802.85        797.62

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0971: real time    6.5426


--------------------------------------- Iteration   3313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1234
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5635: real time    1.5639
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7399: real time    1.7836

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3026952E-02  (-0.1289977E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0633615 magnetization 

  free energy =  -0.461040768271E+03  energy without entropy=  -0.460791814860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0728: real time    1.0731
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2658: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5368689E-05  (-0.5339082E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0633480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6940
  0.6940

  free energy =  -0.461040773640E+03  energy without entropy=  -0.460791818380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    0.9540: real time    0.9544
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0800: real time    1.1019

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.9666564E-08  (-0.1039716E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0633480 magnetization 

  free energy =  -0.461040773630E+03  energy without entropy=  -0.460791820597E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.52011  -624.85608  -629.90739    -1.20138    -1.06510    -0.43142
  Hartree     3.94556     5.51557     4.28897    -0.53187    -0.56974     0.07615
  E(xc)    -439.56934  -439.58170  -439.64408     0.04083    -0.00145     0.01460
  Local      25.18589    20.12316    23.21210     1.93881     1.50484     0.09392
  n-local   377.51179   377.51179   377.51179     0.00000     0.00000     0.00000
  augment    17.16601    17.16601    17.16601     0.00000     0.00000     0.00000
  Kinetic   620.41838   621.04962   623.35896    -0.77600     0.27742    -0.09676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.22667     9.01688     8.07487    -0.52961     0.14597    -0.34351
  in kB       3.21117     2.83130     2.53550    -0.16630     0.04584    -0.10786
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.75 kB
  Total+kin.     5.116       4.906       4.225      -0.142       0.096      -0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04077363 eV

  energy  without entropy=     -460.79182060  energy(sigma->0) =     -460.91629711
 
 d Force = 0.3011643E-02[-0.135E-01, 0.195E-01]  d Energy = 0.3032241E-02-0.206E-04
 d Force =-0.1609234E-01[-0.544E-01, 0.222E-01]  d Ewald  =-0.1609618E-01 0.384E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.040774  see above
  kinetic energy EKIN   =         9.071086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.83 K)
  nose potential ES     =        -9.399039
  nose kinetic   EPS    =         0.019292
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349434 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3817: real time    0.6506
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        802.42        798.32

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0754: real time    6.5407


--------------------------------------- Iteration   3314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4505: real time    1.4507
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6259: real time    1.6705

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.3947938E-02  (-0.1296488E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0633224 magnetization 

  free energy =  -0.461044721578E+03  energy without entropy=  -0.460795882715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0754: real time    1.0757
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2667: real time    1.2876

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4011123E-05  (-0.4001190E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0633061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.461044725589E+03  energy without entropy=  -0.460795883919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1192
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8255: real time    0.8257
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9529: real time    0.9736

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.2507068E-07  (-0.7549670E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0633061 magnetization 

  free energy =  -0.461044725614E+03  energy without entropy=  -0.460795886045E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1255: real time    0.1255
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.48780  -624.81077  -629.96259    -1.19910    -1.06850    -0.45302
  Hartree     3.91759     5.56377     4.29101    -0.52308    -0.58517     0.03184
  E(xc)    -439.56708  -439.57848  -439.64583     0.03956     0.00098     0.01566
  Local      25.24357    20.05386    23.18599     1.91388     1.61275     0.24489
  n-local   377.50246   377.50246   377.50246     0.00000     0.00000     0.00000
  augment    17.16564    17.16564    17.16564     0.00000     0.00000     0.00000
  Kinetic   620.38179   620.92348   623.50994    -0.72748     0.26392    -0.08191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.24467     8.90847     8.13513    -0.49621     0.22398    -0.24254
  in kB       3.21682     2.79725     2.55443    -0.15581     0.07033    -0.07616
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.77 kB
  Total+kin.     5.142       4.896       4.260      -0.128       0.113      -0.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04472561 eV

  energy  without entropy=     -460.79588605  energy(sigma->0) =     -460.92030583
 
 d Force = 0.3946627E-02[-0.128E-01, 0.207E-01]  d Energy = 0.3951984E-02-0.536E-05
 d Force =-0.2242184E-01[-0.611E-01, 0.163E-01]  d Ewald  =-0.2242688E-01 0.504E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.044726  see above
  kinetic energy EKIN   =         9.171830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.96 K)
  nose potential ES     =        -9.502167
  nose kinetic   EPS    =         0.024965
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350098 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3826: real time    0.8655
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.94 KBytes
  max/ min on nodes  :        801.95        798.09

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.8356: real time    6.5098


--------------------------------------- Iteration   3315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1214
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5780: real time    1.5783
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7539: real time    1.7954

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4201236E-02  (-0.1425332E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632881 magnetization 

  free energy =  -0.461048926825E+03  energy without entropy=  -0.460800237999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0726: real time    1.0730
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2804

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7103311E-05  (-0.7086966E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637

  free energy =  -0.461048933928E+03  energy without entropy=  -0.460800248344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1243
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9125: real time    0.9129
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0389: real time    1.0667

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3302557E-07  (-0.1229245E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632654 magnetization 

  free energy =  -0.461048933961E+03  energy without entropy=  -0.460800247639E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.44901  -624.77982  -630.00236    -1.19576    -1.06367    -0.48603
  Hartree     3.88969     5.61219     4.30171    -0.51440    -0.59844    -0.01638
  E(xc)    -439.56499  -439.57581  -439.64664     0.03829     0.00334     0.01683
  Local      25.29574    19.99444    23.13944     1.88931     1.71293     0.40701
  n-local   377.48899   377.48899   377.48899     0.00000     0.00000     0.00000
  augment    17.16528    17.16528    17.16528     0.00000     0.00000     0.00000
  Kinetic   620.34595   620.79855   623.66044    -0.67683     0.24770    -0.06851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26014     8.79231     8.19535    -0.45938     0.30185    -0.14710
  in kB       3.22168     2.76078     2.57334    -0.14425     0.09478    -0.04619
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.78 kB
  Total+kin.     5.171       4.884       4.297      -0.112       0.129      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04893396 eV

  energy  without entropy=     -460.80024764  energy(sigma->0) =     -460.92459080
 
 d Force = 0.4213084E-02[-0.128E-01, 0.212E-01]  d Energy = 0.4208347E-02 0.474E-05
 d Force =-0.2996104E-01[-0.692E-01, 0.923E-02]  d Ewald  =-0.2996767E-01 0.664E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2028


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.048934  see above
  kinetic energy EKIN   =         9.285318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.49 K)
  nose potential ES     =        -9.617239
  nose kinetic   EPS    =         0.030027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350827 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3811: real time    0.8429
    FEWALD:  cpu time    0.0238: real time    0.0244

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        801.37        798.52

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0553: real time    6.7170


--------------------------------------- Iteration   3316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5391: real time    1.5393
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7146: real time    1.7520

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3763641E-02  (-0.1289142E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632487 magnetization 

  free energy =  -0.461052697570E+03  energy without entropy=  -0.460804205179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1196
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0623: real time    1.0625
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2757

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4331972E-05  (-0.4349061E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  0.7755

  free energy =  -0.461052701902E+03  energy without entropy=  -0.460804212663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1029: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8654: real time    0.8657
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    1.0127

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2193565E-07  (-0.7585161E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632217 magnetization 

  free energy =  -0.461052701923E+03  energy without entropy=  -0.460804212795E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.40447  -624.76251  -630.02547    -1.19155    -1.05050    -0.52974
  Hartree     3.86398     5.65834     4.31971    -0.50585    -0.60949    -0.06804
  E(xc)    -439.56368  -439.57342  -439.64714     0.03701     0.00566     0.01804
  Local      25.33992    19.94706    23.07317     1.86531     1.80466     0.57837
  n-local   377.47728   377.47728   377.47728     0.00000     0.00000     0.00000
  augment    17.16490    17.16490    17.16490     0.00000     0.00000     0.00000
  Kinetic   620.31164   620.67543   623.81005    -0.62460     0.22880    -0.05587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.27808     8.67559     8.26101    -0.41968     0.37913    -0.05724
  in kB       3.22731     2.72413     2.59395    -0.13178     0.11905    -0.01797
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.81 kB
  Total+kin.     5.204       4.874       4.339      -0.096       0.145       0.022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05270192 eV

  energy  without entropy=     -460.80421280  energy(sigma->0) =     -460.92845736
 
 d Force = 0.3751235E-02[-0.135E-01, 0.211E-01]  d Energy = 0.3767962E-02-0.167E-04
 d Force =-0.3872302E-01[-0.784E-01, 0.951E-03]  d Ewald  =-0.3873150E-01 0.848E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.052702  see above
  kinetic energy EKIN   =         9.408541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.32 K)
  nose potential ES     =        -9.741452
  nose kinetic   EPS    =         0.033980
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351633 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3812: real time    0.7385
    FEWALD:  cpu time    0.0244: real time    0.0245

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        801.21        797.77

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9561: real time    6.5078


--------------------------------------- Iteration   3317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4414: real time    1.4417
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6195: real time    1.6583

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.2476621E-02  (-0.1286717E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632098 magnetization 

  free energy =  -0.461055178523E+03  energy without entropy=  -0.460806932529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1232
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0724: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0057: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.2664: real time    1.2926

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3775718E-05  (-0.3708385E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5551
  0.5551

  free energy =  -0.461055182298E+03  energy without entropy=  -0.460806938179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8337: real time    0.8339
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9594: real time    0.9776

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.3649757E-07  (-0.9730941E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0631872 magnetization 

  free energy =  -0.461055182262E+03  energy without entropy=  -0.460806937832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.35500  -624.75802  -630.03074    -1.18661    -1.02896    -0.58329
  Hartree     3.83834     5.70490     4.34710    -0.49746    -0.61825    -0.12273
  E(xc)    -439.56342  -439.57121  -439.64798     0.03571     0.00797     0.01927
  Local      25.37815    19.90825    22.98458     1.84196     1.88732     0.75719
  n-local   377.46468   377.46468   377.46468     0.00000     0.00000     0.00000
  augment    17.16461    17.16461    17.16461     0.00000     0.00000     0.00000
  Kinetic   620.27934   620.55603   623.95852    -0.57111     0.20709    -0.04392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.29520     8.55775     8.32928    -0.37751     0.45518     0.02653
  in kB       3.23269     2.68713     2.61539    -0.11854     0.14292     0.00833
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.83 kB
  Total+kin.     5.239       4.864       4.384      -0.078       0.161       0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05518226 eV

  energy  without entropy=     -460.80693783  energy(sigma->0) =     -460.93106005
 
 d Force = 0.2464063E-02[-0.152E-01, 0.201E-01]  d Energy = 0.2480338E-02-0.163E-04
 d Force =-0.4869249E-01[-0.888E-01,-0.854E-02]  d Ewald  =-0.4870228E-01 0.979E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.055182  see above
  kinetic energy EKIN   =         9.538047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.34 K)
  nose potential ES     =        -9.871767
  nose kinetic   EPS    =         0.036433
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352469 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3772: real time    0.7486
    FEWALD:  cpu time    0.0231: real time    0.0236

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        801.45        798.12

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.8247: real time    6.3867


--------------------------------------- Iteration   3318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5669: real time    1.5672
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7426: real time    1.7848

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3924734E-03  (-0.1387260E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631963 magnetization 

  free energy =  -0.461055574772E+03  energy without entropy=  -0.460807620873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0719: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0044
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2840

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6390814E-05  (-0.6395400E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097

  free energy =  -0.461055581162E+03  energy without entropy=  -0.460807626468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    0.9409: real time    0.9415
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0713: real time    1.0940

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4504773E-07  (-0.1120802E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631720 magnetization 

  free energy =  -0.461055581208E+03  energy without entropy=  -0.460807627834E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2259: real time    0.2261
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.30148  -624.76540  -630.01708    -1.18103    -0.99910    -0.64572
  Hartree     3.81501     5.74965     4.38219    -0.48918    -0.62467    -0.17996
  E(xc)    -439.56422  -439.56920  -439.64971     0.03440     0.01025     0.02044
  Local      25.40768    19.87971    22.87519     1.81931     1.96033     0.94141
  n-local   377.45679   377.45679   377.45679     0.00000     0.00000     0.00000
  augment    17.16448    17.16448    17.16448     0.00000     0.00000     0.00000
  Kinetic   620.25032   620.44131   624.10487    -0.51709     0.18276    -0.03193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.31708     8.44585     8.40523    -0.33359     0.52957     0.10423
  in kB       3.23956     2.65199     2.63924    -0.10475     0.16628     0.03273
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.85 kB
  Total+kin.     5.277       4.855       4.433      -0.061       0.176       0.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05558121 eV

  energy  without entropy=     -460.80762783  energy(sigma->0) =     -460.93160452
 
 d Force = 0.4043993E-03[-0.175E-01, 0.183E-01]  d Energy = 0.3989457E-03 0.545E-05
 d Force =-0.5978262E-01[-0.100E+00,-0.192E-01]  d Ewald  =-0.5979379E-01 0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.055581  see above
  kinetic energy EKIN   =         9.670129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.45 K)
  nose potential ES     =       -10.004986
  nose kinetic   EPS    =         0.037148
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353291 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3746: real time    0.7325
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        801.64        798.05

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0547: real time    6.6192


--------------------------------------- Iteration   3319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5549: real time    1.5556
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7308: real time    1.7725

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2300604E-02  (-0.1430259E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631963 magnetization 

  free energy =  -0.461053280559E+03  energy without entropy=  -0.460805665461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0474: real time    1.0481
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2549

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5147378E-05  (-0.5116125E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6063

  free energy =  -0.461053285706E+03  energy without entropy=  -0.460805673508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9063: real time    0.9067
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0326: real time    1.0493

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.1114950E-07  (-0.1024440E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631699 magnetization 

  free energy =  -0.461053285695E+03  energy without entropy=  -0.460805672620E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2123: real time    0.2123
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.24488  -624.78367  -629.98353    -1.17480    -0.96104    -0.71592
  Hartree     3.79247     5.79464     4.42660    -0.48116    -0.62878    -0.23929
  E(xc)    -439.56574  -439.56739  -439.65267     0.03303     0.01252     0.02148
  Local      25.43005    19.85854    22.74305     1.79759     2.02331     1.12909
  n-local   377.44229   377.44229   377.44229     0.00000     0.00000     0.00000
  augment    17.16446    17.16446    17.16446     0.00000     0.00000     0.00000
  Kinetic   620.22500   620.33271   624.24865    -0.46294     0.15588    -0.01976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33216     8.33009     8.47735    -0.28828     0.60189     0.17561
  in kB       3.24429     2.61564     2.66188    -0.09052     0.18899     0.05514
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.88 kB
  Total+kin.     5.314       4.843       4.482      -0.043       0.191       0.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05328570 eV

  energy  without entropy=     -460.80567262  energy(sigma->0) =     -460.92947916
 
 d Force =-0.2313534E-02[-0.204E-01, 0.158E-01]  d Energy =-0.2295512E-02-0.180E-04
 d Force =-0.7187408E-01[-0.113E+00,-0.308E-01]  d Ewald  =-0.7188652E-01 0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.053286  see above
  kinetic energy EKIN   =         9.800955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.51 K)
  nose potential ES     =       -10.137852
  nose kinetic   EPS    =         0.036063
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354120 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.6948
    FEWALD:  cpu time    0.0238: real time    0.0256

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        802.27        798.75

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9951: real time    6.4882


--------------------------------------- Iteration   3320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1251
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5123: real time    1.5126
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6886: real time    1.7332

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.5691140E-02  (-0.1450976E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0632087 magnetization 

  free energy =  -0.461047594567E+03  energy without entropy=  -0.460800362082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0732: real time    1.0736
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2836

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4909708E-05  (-0.4887793E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  0.6882

  free energy =  -0.461047599476E+03  energy without entropy=  -0.460800372081E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8535: real time    0.8536
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9708: real time    0.9961

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1861645E-07  (-0.9338624E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0631843 magnetization 

  free energy =  -0.461047599495E+03  energy without entropy=  -0.460800371142E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18626  -624.81170  -629.92931    -1.16789    -0.91493    -0.79268
  Hartree     3.77215     5.83816     4.47910    -0.47326    -0.63058    -0.30017
  E(xc)    -439.56754  -439.56572  -439.65702     0.03160     0.01478     0.02233
  Local      25.44366    19.84571    22.58949     1.77674     2.07593     1.31803
  n-local   377.43770   377.43770   377.43770     0.00000     0.00000     0.00000
  augment    17.16458    17.16458    17.16458     0.00000     0.00000     0.00000
  Kinetic   620.20421   620.23150   624.38855    -0.40945     0.12680    -0.00674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.35701     8.22873     8.56158    -0.24226     0.67200     0.24076
  in kB       3.25209     2.58382     2.68833    -0.07607     0.21101     0.07560
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.91 kB
  Total+kin.     5.353       4.835       4.534      -0.025       0.205       0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04759949 eV

  energy  without entropy=     -460.80037114  energy(sigma->0) =     -460.92398532
 
 d Force =-0.5686587E-02[-0.241E-01, 0.128E-01]  d Energy =-0.5686200E-02-0.386E-06
 d Force =-0.8478898E-01[-0.126E+00,-0.434E-01]  d Ewald  =-0.8480270E-01 0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047599  see above
  kinetic energy EKIN   =         9.926546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.41 K)
  nose potential ES     =       -10.267136
  nose kinetic   EPS    =         0.033300
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354889 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.5823
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        801.68        798.48

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9035: real time    6.3055


--------------------------------------- Iteration   3321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1199
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.5188: real time    1.5190
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.6966: real time    1.7353

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.9636049E-02  (-0.1449249E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632418 magnetization 

  free energy =  -0.461037963428E+03  energy without entropy=  -0.460791157021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1119
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0751: real time    1.0753
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2633: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5448059E-05  (-0.5438682E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7099
  0.7099

  free energy =  -0.461037968876E+03  energy without entropy=  -0.460791167180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1156
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9498: real time    0.9500
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0772: real time    1.0945

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3341665E-07  (-0.1061504E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0632141 magnetization 

  free energy =  -0.461037968909E+03  energy without entropy=  -0.460791165306E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12678  -624.84834  -629.85382    -1.16017    -0.86099    -0.87468
  Hartree     3.75247     5.88204     4.54056    -0.46553    -0.63021    -0.36197
  E(xc)    -439.56931  -439.56408  -439.66279     0.03008     0.01705     0.02302
  Local      25.45030    19.83833    22.41379     1.75686     2.11810     1.50602
  n-local   377.42700   377.42700   377.42700     0.00000     0.00000     0.00000
  augment    17.16481    17.16481    17.16481     0.00000     0.00000     0.00000
  Kinetic   620.18831   620.13928   624.52355    -0.35709     0.09578     0.00709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.37530     8.12754     8.64160    -0.19584     0.73973     0.29949
  in kB       3.25784     2.55204     2.71346    -0.06149     0.23228     0.09404
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.93 kB
  Total+kin.     5.390       4.823       4.585      -0.007       0.219       0.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03796891 eV

  energy  without entropy=     -460.79116531  energy(sigma->0) =     -460.91456711
 
 d Force =-0.9665248E-02[-0.283E-01, 0.899E-02]  d Energy =-0.9630586E-02-0.347E-04
 d Force =-0.9831209E-01[-0.140E+00,-0.566E-01]  d Ewald  =-0.9832731E-01 0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.037969  see above
  kinetic energy EKIN   =        10.042929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.03 K)
  nose potential ES     =       -10.389739
  nose kinetic   EPS    =         0.029151
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355627 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5896
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        801.99        798.67

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.0285: real time    6.4484


--------------------------------------- Iteration   3322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5605: real time    1.5608
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    0.0610: real time    0.0614
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7381: real time    1.7774

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1413284E-01  (-0.1457615E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632782 magnetization 

  free energy =  -0.461023836039E+03  energy without entropy=  -0.460777492799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1114
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0732: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5038867E-05  (-0.5012687E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.461023841078E+03  energy without entropy=  -0.460777499396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8662: real time    0.8664
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9932: real time    1.0068

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1826356E-07  (-0.9423922E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632587 magnetization 

  free energy =  -0.461023841096E+03  energy without entropy=  -0.460777498679E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3363: real time    0.3366
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.06767  -624.89237  -629.75671    -1.15142    -0.79949    -0.96054
  Hartree     3.73512     5.92437     4.61000    -0.45797    -0.62769    -0.42411
  E(xc)    -439.57101  -439.56257  -439.66996     0.02851     0.01932     0.02353
  Local      25.44834    19.83753    22.21726     1.73800     2.14967     1.69089
  n-local   377.42241   377.42241   377.42241     0.00000     0.00000     0.00000
  augment    17.16517    17.16517    17.16517     0.00000     0.00000     0.00000
  Kinetic   620.17807   620.05701   624.65251    -0.30662     0.06318     0.02232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39895     8.04006     8.72918    -0.14949     0.80498     0.35209
  in kB       3.26526     2.52457     2.74096    -0.04694     0.25276     0.11056
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.96 kB
  Total+kin.     5.426       4.813       4.636       0.011       0.232       0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02384110 eV

  energy  without entropy=     -460.77749868  energy(sigma->0) =     -460.90066989
 
 d Force =-0.1412623E-01[-0.330E-01, 0.475E-02]  d Energy =-0.1412781E-01 0.158E-05
 d Force =-0.1121729E+00[-0.154E+00,-0.702E-01]  d Ewald  =-0.1121890E+00 0.161E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023841  see above
  kinetic energy EKIN   =        10.146347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.24 K)
  nose potential ES     =       -10.502791
  nose kinetic   EPS    =         0.024043
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356242 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5904
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        801.60        797.85

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.9886: real time    6.3781


--------------------------------------- Iteration   3323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4680: real time    1.4682
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6440: real time    1.6818

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.1902082E-01  (-0.1520809E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0633359 magnetization 

  free energy =  -0.461004820261E+03  energy without entropy=  -0.460758968044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0866: real time    1.0868
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2798: real time    1.3017

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4807499E-05  (-0.4795769E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0633160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  0.7316

  free energy =  -0.461004825068E+03  energy without entropy=  -0.460758975691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8408: real time    0.8410
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9653: real time    0.9822

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1944909E-07  (-0.9076858E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0633160 magnetization 

  free energy =  -0.461004825088E+03  energy without entropy=  -0.460758974258E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3332: real time    0.3360
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.3069
    FORHAR:  cpu time    0.2271: real time    0.2453
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0067
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01021  -624.94256  -629.63789    -1.14138    -0.73072    -1.04883
  Hartree     3.71829     5.96694     4.68810    -0.45055    -0.62320    -0.48608
  E(xc)    -439.57288  -439.56163  -439.67846     0.02698     0.02154     0.02387
  Local      25.44007    19.84041    21.99976     1.72006     2.17075     1.87070
  n-local   377.41885   377.41885   377.41885     0.00000     0.00000     0.00000
  augment    17.16567    17.16567    17.16567     0.00000     0.00000     0.00000
  Kinetic   620.17356   619.98605   624.77436    -0.25844     0.02929     0.03885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42185     7.96225     8.81890    -0.10334     0.86766     0.39852
  in kB       3.27246     2.50014     2.76913    -0.03245     0.27245     0.12513
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.98 kB
  Total+kin.     5.459       4.801       4.686       0.028       0.244       0.139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00482509 eV

  energy  without entropy=     -460.75897426  energy(sigma->0) =     -460.88189967
 
 d Force =-0.1901314E-01[-0.381E-01, 0.511E-04]  d Energy =-0.1901601E-01 0.287E-05
 d Force =-0.1260730E+00[-0.168E+00,-0.840E-01]  d Ewald  =-0.1260897E+00 0.167E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.5457


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0632

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.004825  see above
  kinetic energy EKIN   =        10.233333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.94 K)
  nose potential ES     =       -10.603740
  nose kinetic   EPS    =         0.018489
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356744 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.6251
    FEWALD:  cpu time    0.0236: real time    0.0287

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        800.98        798.52

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.8638: real time    6.8125


--------------------------------------- Iteration   3324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.2612
    SETDIJ:  cpu time    0.0266: real time    0.0289
     EDDAV:  cpu time    1.5417: real time    1.5424
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7176: real time    1.9021

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2421451E-01  (-0.1452416E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0634058 magnetization 

  free energy =  -0.460980610558E+03  energy without entropy=  -0.460735273965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0750: real time    1.0752
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2675: real time    1.2854

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5622750E-05  (-0.5592670E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5734
  0.5734

  free energy =  -0.460980616180E+03  energy without entropy=  -0.460735284856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1153
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9222: real time    0.9224
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0388: real time    1.0661

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1532180E-07  (-0.1146331E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0633867 magnetization 

  free energy =  -0.460980616196E+03  energy without entropy=  -0.460735282308E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.95578  -624.99764  -629.49756    -1.12968    -0.65502    -1.13810
  Hartree     3.70359     6.00802     4.77351    -0.44333    -0.61684    -0.54727
  E(xc)    -439.57533  -439.56198  -439.68814     0.02556     0.02364     0.02400
  Local      25.42421    19.84799    21.76346     1.70300     2.18151     2.04337
  n-local   377.41782   377.41782   377.41782     0.00000     0.00000     0.00000
  augment    17.16631    17.16631    17.16631     0.00000     0.00000     0.00000
  Kinetic   620.17539   619.92719   624.88781    -0.21313    -0.00551     0.05721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.44472     7.89621     8.91172    -0.05758     0.92778     0.43922
  in kB       3.27964     2.47941     2.79828    -0.01808     0.29132     0.13791
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.00 kB
  Total+kin.     5.488       4.788       4.735       0.045       0.256       0.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98061620 eV

  energy  without entropy=     -460.73528231  energy(sigma->0) =     -460.85794925
 
 d Force =-0.2420281E-01[-0.434E-01,-0.498E-02]  d Energy =-0.2420889E-01 0.608E-05
 d Force =-0.1396672E+00[-0.182E+00,-0.976E-01]  d Ewald  =-0.1396846E+00 0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.980616  see above
  kinetic energy EKIN   =        10.300918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.04 K)
  nose potential ES     =       -10.690441
  nose kinetic   EPS    =         0.013024
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357115 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5865
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        801.68        798.24

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0239: real time    6.7215


--------------------------------------- Iteration   3325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1198
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5257: real time    1.5259
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7010: real time    1.7409

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2951603E-01  (-0.1398732E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634835 magnetization 

  free energy =  -0.460951100155E+03  energy without entropy=  -0.460706298877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0740: real time    1.0742
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2643: real time    1.2910

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4704777E-05  (-0.4694902E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454

  free energy =  -0.460951104860E+03  energy without entropy=  -0.460706309007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1050
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    0.9193: real time    0.9195
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0377: real time    1.0485

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1197259E-07  (-0.9103999E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0634690 magnetization 

  free energy =  -0.460951104872E+03  energy without entropy=  -0.460706306637E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2951: real time    0.2964
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.90574  -625.05639  -629.33624    -1.11591    -0.57275    -1.22689
  Hartree     3.68936     6.04902     4.86642    -0.43629    -0.60876    -0.60716
  E(xc)    -439.57869  -439.56445  -439.69880     0.02431     0.02552     0.02390
  Local      25.40320    19.85787    21.50912     1.68667     2.18223     2.20716
  n-local   377.42220   377.42220   377.42220     0.00000     0.00000     0.00000
  augment    17.16706    17.16706    17.16706     0.00000     0.00000     0.00000
  Kinetic   620.18347   619.88110   624.99188    -0.17098    -0.04081     0.07724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46936     7.84491     9.01015    -0.01221     0.98543     0.47425
  in kB       3.28737     2.46330     2.82918    -0.00383     0.30943     0.14892
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.02 kB
  Total+kin.     5.513       4.775       4.781       0.062       0.268       0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95110487 eV

  energy  without entropy=     -460.70630664  energy(sigma->0) =     -460.82870575
 
 d Force =-0.2950254E-01[-0.488E-01,-0.102E-01]  d Energy =-0.2951132E-01 0.879E-05
 d Force =-0.1525992E+00[-0.195E+00,-0.111E+00]  d Ewald  =-0.1526168E+00 0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.951105  see above
  kinetic energy EKIN   =        10.346845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.47 K)
  nose potential ES     =       -10.761227
  nose kinetic   EPS    =         0.008143
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357344 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3784: real time    0.5638
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        802.07        798.05

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9927: real time    6.3716


--------------------------------------- Iteration   3326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4450: real time    1.4453
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6208: real time    1.6615

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.3474494E-01  (-0.1371962E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0635742 magnetization 

  free energy =  -0.460916359921E+03  energy without entropy=  -0.460672105766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1134
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0865: real time    1.0867
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2766: real time    1.2947

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4706336E-05  (-0.4659856E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0635638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5750
  0.5750

  free energy =  -0.460916364627E+03  energy without entropy=  -0.460672118740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1114
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8581: real time    0.8582
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9818: real time    0.9977

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.1704484E-07  (-0.1118966E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0635638 magnetization 

  free energy =  -0.460916364610E+03  energy without entropy=  -0.460672113774E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3335: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2962: real time    0.2965
    FORHAR:  cpu time    0.2267: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86148  -625.11758  -629.15479    -1.09962    -0.48432    -1.31379
  Hartree     3.67651     6.08851     4.96582    -0.42942    -0.59914    -0.66519
  E(xc)    -439.58308  -439.56951  -439.71019     0.02320     0.02714     0.02358
  Local      25.37678    19.87084    21.23896     1.67090     2.17331     2.36026
  n-local   377.42842   377.42842   377.42842     0.00000     0.00000     0.00000
  augment    17.16787    17.16787    17.16787     0.00000     0.00000     0.00000
  Kinetic   620.19811   619.84821   625.08527    -0.13240    -0.07624     0.09931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.49162     7.80527     9.10986     0.03266     1.04075     0.50418
  in kB       3.29436     2.45085     2.86049     0.01025     0.32680     0.15831
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.04 kB
  Total+kin.     5.533       4.760       4.824       0.077       0.279       0.172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91636461 eV

  energy  without entropy=     -460.67211377  energy(sigma->0) =     -460.79423919
 
 d Force =-0.3473713E-01[-0.541E-01,-0.154E-01]  d Energy =-0.3474026E-01 0.313E-05
 d Force =-0.1645130E+00[-0.206E+00,-0.123E+00]  d Ewald  =-0.1645308E+00 0.178E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.916365  see above
  kinetic energy EKIN   =        10.369660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.18 K)
  nose potential ES     =       -10.814966
  nose kinetic   EPS    =         0.004241
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357430 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5783
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        802.81        798.05

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.8668: real time    6.2431


--------------------------------------- Iteration   3327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5764: real time    1.5768
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7521: real time    1.7925

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3980925E-01  (-0.1384700E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636852 magnetization 

  free energy =  -0.460876555378E+03  energy without entropy=  -0.460632856352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0868: real time    1.0872
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2794: real time    1.2977

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7764974E-05  (-0.7749424E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  0.6932

  free energy =  -0.460876563143E+03  energy without entropy=  -0.460632866252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1134
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    0.9642: real time    0.9644
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0909: real time    1.1070

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7056542E-07  (-0.1491211E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0636783 magnetization 

  free energy =  -0.460876563214E+03  energy without entropy=  -0.460632864930E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.82438  -625.18004  -628.95437    -1.08030    -0.39014    -1.39747
  Hartree     3.66362     6.12751     5.07141    -0.42273    -0.58821    -0.72089
  E(xc)    -439.58844  -439.57720  -439.72208     0.02221     0.02850     0.02311
  Local      25.34741    19.88498    20.95468     1.65557     2.15532     2.50136
  n-local   377.43515   377.43515   377.43515     0.00000     0.00000     0.00000
  augment    17.16880    17.16880    17.16880     0.00000     0.00000     0.00000
  Kinetic   620.21884   619.82900   625.16713    -0.09755    -0.11149     0.12321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.50951     7.77671     9.20922     0.07720     1.09399     0.52932
  in kB       3.29998     2.44188     2.89169     0.02424     0.34351     0.16621
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.05 kB
  Total+kin.     5.546       4.743       4.863       0.093       0.290       0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87656321 eV

  energy  without entropy=     -460.63286493  energy(sigma->0) =     -460.75471407
 
 d Force =-0.3980306E-01[-0.591E-01,-0.205E-01]  d Energy =-0.3980140E-01-0.166E-05
 d Force =-0.1750451E+00[-0.216E+00,-0.134E+00]  d Ewald  =-0.1750630E+00 0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.876563  see above
  kinetic energy EKIN   =        10.368721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.15 K)
  nose potential ES     =       -10.851094
  nose kinetic   EPS    =         0.001570
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357367 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.6340
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        802.46        798.01

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1126: real time    6.5715


--------------------------------------- Iteration   3328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1223
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5814: real time    1.5817
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7566: real time    1.7986

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4443109E-01  (-0.1386712E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0638106 magnetization 

  free energy =  -0.460832132056E+03  energy without entropy=  -0.460588985402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1170
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0758: real time    1.0761
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.2859

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8360461E-05  (-0.8334571E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0638098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6271
  0.6271

  free energy =  -0.460832140416E+03  energy without entropy=  -0.460588997837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1163
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9519: real time    0.9521
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0796: real time    1.0979

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4171807E-07  (-0.1594840E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0638098 magnetization 

  free energy =  -0.460832140458E+03  energy without entropy=  -0.460588994307E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3330: real time    0.3333
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.79574  -625.24268  -628.73649    -1.05747    -0.29064    -1.47671
  Hartree     3.65179     6.16440     5.18208    -0.41619    -0.57622    -0.77385
  E(xc)    -439.59472  -439.58701  -439.73420     0.02130     0.02960     0.02254
  Local      25.31496    19.90122    20.65899     1.64058     2.12892     2.62917
  n-local   377.44398   377.44398   377.44398     0.00000     0.00000     0.00000
  augment    17.16983    17.16983    17.16983     0.00000     0.00000     0.00000
  Kinetic   620.24553   619.82340   625.23652    -0.06664    -0.14634     0.14932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.52412     7.76164     9.30922     0.12158     1.14532     0.55048
  in kB       3.30457     2.43715     2.92309     0.03817     0.35963     0.17285
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.06 kB
  Total+kin.     5.552       4.726       4.897       0.108       0.302       0.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83214046 eV

  energy  without entropy=     -460.58899431  energy(sigma->0) =     -460.71056738
 
 d Force =-0.4445119E-01[-0.637E-01,-0.252E-01]  d Energy =-0.4442276E-01-0.284E-04
 d Force =-0.1838499E+00[-0.225E+00,-0.143E+00]  d Ewald  =-0.1838675E+00 0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2126


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.832140  see above
  kinetic energy EKIN   =        10.344380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.39 K)
  nose potential ES     =       -10.869635
  nose kinetic   EPS    =         0.000212
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357183 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5888
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        802.89        798.09

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0970: real time    6.5164


--------------------------------------- Iteration   3329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1372
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5829: real time    1.5836
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0580: real time    0.0584
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7574: real time    1.8146

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4853227E-01  (-0.1378367E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0639616 magnetization 

  free energy =  -0.460783608144E+03  energy without entropy=  -0.460541007508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1137
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0853: real time    1.0856
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2764: real time    1.2954

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8030464E-05  (-0.8037875E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0639646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  0.7032

  free energy =  -0.460783616175E+03  energy without entropy=  -0.460541015422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0544: real time    1.0546
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1822: real time    1.2024

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8652751E-07  (-0.1341002E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0639646 magnetization 

  free energy =  -0.460783616261E+03  energy without entropy=  -0.460541015939E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0653
    FORLOC:  cpu time    0.2179: real time    0.2179
    FORNL :  cpu time    0.3356: real time    0.3357
    STRESS:  cpu time    0.1259: real time    0.1259
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.77685  -625.30449  -628.50293    -1.03065    -0.18630    -1.55040
  Hartree     3.63922     6.20042     5.29745    -0.40990    -0.56334    -0.82372
  E(xc)    -439.60195  -439.59795  -439.74627     0.02046     0.03046     0.02190
  Local      25.28240    19.91743    20.35408     1.62585     2.09477     2.74296
  n-local   377.45692   377.45692   377.45692     0.00000     0.00000     0.00000
  augment    17.17104    17.17104    17.17104     0.00000     0.00000     0.00000
  Kinetic   620.27766   619.83112   625.29284    -0.03970    -0.18054     0.17723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.53696     7.76300     9.41163     0.16606     1.19504     0.56797
  in kB       3.30860     2.43758     2.95525     0.05214     0.37524     0.17834
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.06 kB
  Total+kin.     5.552       4.708       4.929       0.122       0.313       0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78361626 eV

  energy  without entropy=     -460.54101594  energy(sigma->0) =     -460.66231610
 
 d Force =-0.4851183E-01[-0.676E-01,-0.294E-01]  d Energy =-0.4852420E-01 0.124E-04
 d Force =-0.1906389E+00[-0.231E+00,-0.150E+00]  d Ewald  =-0.1906558E+00 0.169E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.783616  see above
  kinetic energy EKIN   =        10.297901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.95 K)
  nose potential ES     =       -10.871189
  nose kinetic   EPS    =         0.000085
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356819 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5746
    FEWALD:  cpu time    0.0241: real time    0.0246

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.34        798.75

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.2179: real time    6.6234


--------------------------------------- Iteration   3330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5562: real time    1.5564
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7317: real time    1.7710

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.5179738E-01  (-0.1328376E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0641298 magnetization 

  free energy =  -0.460731818791E+03  energy without entropy=  -0.460489746652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0735: real time    1.0737
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9075916E-05  (-0.9050860E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0641318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  0.5842

  free energy =  -0.460731827867E+03  energy without entropy=  -0.460489761774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9715: real time    0.9717
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0916: real time    1.1144

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.5205538E-07  (-0.1802576E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0641318 magnetization 

  free energy =  -0.460731827919E+03  energy without entropy=  -0.460489757199E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.76882  -625.36454  -628.25573    -0.99938    -0.07759    -1.61761
  Hartree     3.62708     6.23378     5.41614    -0.40375    -0.54981    -0.87007
  E(xc)    -439.61025  -439.60875  -439.75796     0.01965     0.03110     0.02108
  Local      25.24965    19.93478    20.04326     1.61111     2.05375     2.84185
  n-local   377.46678   377.46678   377.46678     0.00000     0.00000     0.00000
  augment    17.17233    17.17233    17.17233     0.00000     0.00000     0.00000
  Kinetic   620.31474   619.85154   625.33501    -0.01683    -0.21400     0.20726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.54003     7.77443     9.50833     0.21080     1.24346     0.58251
  in kB       3.30956     2.44117     2.98561     0.06619     0.39044     0.18291
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.06 kB
  Total+kin.     5.544       4.690       4.954       0.136       0.325       0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73182792 eV

  energy  without entropy=     -460.48975720  energy(sigma->0) =     -460.61079256
 
 d Force =-0.5180348E-01[-0.706E-01,-0.330E-01]  d Energy =-0.5178834E-01-0.151E-04
 d Force =-0.1951674E+00[-0.235E+00,-0.155E+00]  d Ewald  =-0.1951835E+00 0.161E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2090


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.731828  see above
  kinetic energy EKIN   =        10.231412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.88 K)
  nose potential ES     =       -10.856903
  nose kinetic   EPS    =         0.000961
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356359 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5896
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        802.27        799.06

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0702: real time    6.4759


--------------------------------------- Iteration   3331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1235
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5523: real time    1.5529
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7277: real time    1.7714

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.5421425E-01  (-0.1251425E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0643031 magnetization 

  free energy =  -0.460677613615E+03  energy without entropy=  -0.460436051312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1144
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0751: real time    1.0756
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2694: real time    1.2865

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7979153E-05  (-0.7982365E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0643093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6785
  0.6785

  free energy =  -0.460677621594E+03  energy without entropy=  -0.460436056443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9225: real time    0.9229
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0487: real time    1.0706

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7072003E-07  (-0.1427057E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0643093 magnetization 

  free energy =  -0.460677621664E+03  energy without entropy=  -0.460436058191E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.77269  -625.42200  -627.99714    -0.96328     0.03501    -1.67759
  Hartree     3.61379     6.26557     5.53752    -0.39784    -0.53579    -0.91262
  E(xc)    -439.61966  -439.61818  -439.76892     0.01886     0.03154     0.02002
  Local      25.21953    19.95152    19.72909     1.59636     2.00661     2.92565
  n-local   377.48493   377.48493   377.48493     0.00000     0.00000     0.00000
  augment    17.17373    17.17373    17.17373     0.00000     0.00000     0.00000
  Kinetic   620.35613   619.88381   625.36275     0.00205    -0.24656     0.23873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.54428     7.80789     9.61046     0.25616     1.29081     0.59419
  in kB       3.31090     2.45167     3.01768     0.08043     0.40531     0.18658
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.06 kB
  Total+kin.     5.532       4.675       4.978       0.150       0.337       0.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67762166 eV

  energy  without entropy=     -460.43605819  energy(sigma->0) =     -460.55683993
 
 d Force =-0.5418278E-01[-0.728E-01,-0.356E-01]  d Energy =-0.5420625E-01 0.235E-04
 d Force =-0.1972451E+00[-0.236E+00,-0.158E+00]  d Ewald  =-0.1972606E+00 0.155E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.677622  see above
  kinetic energy EKIN   =        10.147778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.29 K)
  nose potential ES     =       -10.828417
  nose kinetic   EPS    =         0.002508
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355753 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3745: real time    0.5896
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        801.25        799.18

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0291: real time    6.4302


--------------------------------------- Iteration   3332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1252
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5640: real time    1.5643
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7390: real time    1.7834

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.5557031E-01  (-0.1188631E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0644821 magnetization 

  free energy =  -0.460622051285E+03  energy without entropy=  -0.460380959479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0705: real time    1.0708
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9272992E-05  (-0.9236914E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0644858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399

  free energy =  -0.460622060558E+03  energy without entropy=  -0.460380976403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9612: real time    0.9614
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0884: real time    1.1037

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4214917E-07  (-0.1863701E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0644858 magnetization 

  free energy =  -0.460622060600E+03  energy without entropy=  -0.460380969872E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.78932  -625.47619  -627.72957    -0.92205     0.15096    -1.72973
  Hartree     3.60013     6.29426     5.66062    -0.39208    -0.52143    -0.95121
  E(xc)    -439.63008  -439.62552  -439.77881     0.01807     0.03184     0.01862
  Local      25.19239    19.96882    19.41445     1.58152     1.95418     2.99421
  n-local   377.49701   377.49701   377.49701     0.00000     0.00000     0.00000
  augment    17.17513    17.17513    17.17513     0.00000     0.00000     0.00000
  Kinetic   620.40093   619.92704   625.37545     0.01703    -0.27828     0.27179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.53469     7.84905     9.70279     0.30248     1.33726     0.60368
  in kB       3.30789     2.46460     3.04667     0.09498     0.41990     0.18956
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.06 kB
  Total+kin.     5.511       4.661       4.995       0.164       0.349       0.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62206060 eV

  energy  without entropy=     -460.38096987  energy(sigma->0) =     -460.50151524
 
 d Force =-0.5557496E-01[-0.739E-01,-0.373E-01]  d Energy =-0.5556106E-01-0.139E-04
 d Force =-0.1967350E+00[-0.235E+00,-0.158E+00]  d Ewald  =-0.1967488E+00 0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2142


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.622061  see above
  kinetic energy EKIN   =        10.050405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.26 K)
  nose potential ES     =       -10.787792
  nose kinetic   EPS    =         0.004345
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355102 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.5658
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        802.77        798.98

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0887: real time    6.4640


--------------------------------------- Iteration   3333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1160
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5929: real time    1.5933
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7680: real time    1.8045

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.5600692E-01  (-0.1099025E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0646536 magnetization 

  free energy =  -0.460566053634E+03  energy without entropy=  -0.460325395194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0632: real time    1.0634
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2530: real time    1.2726

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8796926E-05  (-0.8786190E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0646692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.6610

  free energy =  -0.460566062431E+03  energy without entropy=  -0.460325402256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0273
     EDDAV:  cpu time    1.0076: real time    1.0080
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1348: real time    1.1531

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8072584E-07  (-0.1591601E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0646692 magnetization 

  free energy =  -0.460566062511E+03  energy without entropy=  -0.460325402737E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.81942  -625.52652  -627.45552    -0.87549     0.26970    -1.77364
  Hartree     3.58457     6.32089     5.78435    -0.38667    -0.50707    -0.98577
  E(xc)    -439.64121  -439.63079  -439.78729     0.01730     0.03198     0.01693
  Local      25.17093    19.98540    19.10230     1.56679     1.89739     3.04794
  n-local   377.51718   377.51718   377.51718     0.00000     0.00000     0.00000
  augment    17.17662    17.17662    17.17662     0.00000     0.00000     0.00000
  Kinetic   620.44859   619.97994   625.37318     0.02830    -0.30903     0.30584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.52576     7.91124     9.79934     0.35023     1.38296     0.61130
  in kB       3.30508     2.48413     3.07699     0.10997     0.43425     0.19195
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.05 kB
  Total+kin.     5.487       4.651       5.011       0.177       0.362       0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56606251 eV

  energy  without entropy=     -460.32540274  energy(sigma->0) =     -460.44573262
 
 d Force =-0.5596999E-01[-0.740E-01,-0.379E-01]  d Energy =-0.5599809E-01 0.281E-04
 d Force =-0.1935945E+00[-0.231E+00,-0.156E+00]  d Ewald  =-0.1936072E+00 0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.566063  see above
  kinetic energy EKIN   =         9.943044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.93 K)
  nose potential ES     =       -10.737432
  nose kinetic   EPS    =         0.006100
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354350 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5665
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        803.24        799.14

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1407: real time    6.5153


--------------------------------------- Iteration   3334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1338
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5478: real time    1.5481
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7229: real time    1.7768

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.5529943E-01  (-0.1012424E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0648453 magnetization 

  free energy =  -0.460510762997E+03  energy without entropy=  -0.460270479717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1097
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0620: real time    1.0624
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0579: real time    0.0603
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6987498E-05  (-0.6947670E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0648558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009

  free energy =  -0.460510769985E+03  energy without entropy=  -0.460270495568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9164: real time    0.9166
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0440: real time    1.0632

 eigenvalue-minimisations  :   436
 total energy-change (2. order) : 0.1685248E-07  (-0.1477497E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0648558 magnetization 

  free energy =  -0.460510769968E+03  energy without entropy=  -0.460270487762E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86353  -625.57255  -627.17755    -0.82349     0.39066    -1.80909
  Hartree     3.56785     6.34381     5.90817    -0.38154    -0.49275    -1.01623
  E(xc)    -439.65261  -439.63465  -439.79409     0.01654     0.03199     0.01504
  Local      25.15534    20.00310    18.79489     1.55209     1.83703     3.08711
  n-local   377.53478   377.53478   377.53478     0.00000     0.00000     0.00000
  augment    17.17814    17.17814    17.17814     0.00000     0.00000     0.00000
  Kinetic   620.49862   620.04072   625.35586     0.03608    -0.33902     0.34092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.50710     7.98186     9.88870     0.39969     1.42792     0.61776
  in kB       3.29922     2.50630     3.10505     0.12550     0.44837     0.19398
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.04 kB
  Total+kin.     5.457       4.643       5.023       0.191       0.376       0.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51076997 eV

  energy  without entropy=     -460.27048776  energy(sigma->0) =     -460.39062886
 
 d Force =-0.5528025E-01[-0.730E-01,-0.376E-01]  d Energy =-0.5529254E-01 0.123E-04
 d Force =-0.1878302E+00[-0.225E+00,-0.151E+00]  d Ewald  =-0.1878413E+00 0.111E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.510770  see above
  kinetic energy EKIN   =         9.829720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.40 K)
  nose potential ES     =       -10.679985
  nose kinetic   EPS    =         0.007455
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353580 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5793
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        802.97        799.49

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0129: real time    6.4252


--------------------------------------- Iteration   3335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5691: real time    1.5695
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7441: real time    1.7827

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.5338687E-01  (-0.9237253E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650176 magnetization 

  free energy =  -0.460457383112E+03  energy without entropy=  -0.460217417766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0750: real time    1.0752
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2813

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6147512E-05  (-0.6152419E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.460457389259E+03  energy without entropy=  -0.460217422425E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8246: real time    0.8248
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9478: real time    0.9666

 eigenvalue-minimisations  :   372
 total energy-change (2. order) :-0.6222308E-08  (-0.1146407E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650279 magnetization 

  free energy =  -0.460457389266E+03  energy without entropy=  -0.460217423015E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2958: real time    0.2964
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.92198  -625.61393  -626.89818    -0.76608     0.51325    -1.83603
  Hartree     3.54870     6.36410     6.03095    -0.37669    -0.47863    -1.04256
  E(xc)    -439.66372  -439.63810  -439.79901     0.01583     0.03188     0.01312
  Local      25.14775    20.02097    18.49498     1.53738     1.77388     3.11245
  n-local   377.54871   377.54871   377.54871     0.00000     0.00000     0.00000
  augment    17.17953    17.17953    17.17953     0.00000     0.00000     0.00000
  Kinetic   620.55039   620.10734   625.32385     0.04055    -0.36831     0.37631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.47789     8.05713     9.96933     0.45099     1.47207     0.62329
  in kB       3.29005     2.52993     3.13037     0.14161     0.46223     0.19571
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.03 kB
  Total+kin.     5.422       4.637       5.030       0.206       0.390       0.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45738927 eV

  energy  without entropy=     -460.21742302  energy(sigma->0) =     -460.33740614
 
 d Force =-0.5339132E-01[-0.707E-01,-0.361E-01]  d Energy =-0.5338070E-01-0.106E-04
 d Force =-0.1795294E+00[-0.216E+00,-0.143E+00]  d Ewald  =-0.1795388E+00 0.934E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.457389  see above
  kinetic energy EKIN   =         9.714619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.83 K)
  nose potential ES     =       -10.618246
  nose kinetic   EPS    =         0.008189
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352827 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3822: real time    0.6240
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.00 KBytes
  max/ min on nodes  :        803.05        798.91

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9497: real time    6.3596


--------------------------------------- Iteration   3336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1250
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5530: real time    1.5537
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7293: real time    1.7746

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5038201E-01  (-0.8476147E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0651671 magnetization 

  free energy =  -0.460407007251E+03  energy without entropy=  -0.460167281751E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0768: real time    1.0771
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2658: real time    1.2841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6306478E-05  (-0.6256911E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0651791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.460407013558E+03  energy without entropy=  -0.460167295572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1207
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9453: real time    0.9456
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0758: real time    1.0945

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.2446359E-07  (-0.1314789E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0651791 magnetization 

  free energy =  -0.460407013533E+03  energy without entropy=  -0.460167288953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3373: real time    0.3375
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.99492  -625.65044  -626.61989    -0.70342     0.63683    -1.85458
  Hartree     3.52782     6.38022     6.15196    -0.37213    -0.46476    -1.06487
  E(xc)    -439.67395  -439.64194  -439.80189     0.01515     0.03165     0.01125
  Local      25.14824    20.04078    18.20484     1.52268     1.70863     3.12472
  n-local   377.55859   377.55859   377.55859     0.00000     0.00000     0.00000
  augment    17.18074    17.18074    17.18074     0.00000     0.00000     0.00000
  Kinetic   620.60310   620.17821   625.27726     0.04202    -0.39713     0.41211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.43812     8.13466    10.04010     0.50429     1.51523     0.62864
  in kB       3.27756     2.55428     3.15259     0.15835     0.47578     0.19739
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      5.02 kB
  Total+kin.     5.384       4.634       5.035       0.220       0.404       0.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.40701353 eV

  energy  without entropy=     -460.16728895  energy(sigma->0) =     -460.28715124
 
 d Force =-0.5037379E-01[-0.673E-01,-0.334E-01]  d Energy =-0.5037573E-01 0.194E-05
 d Force =-0.1688391E+00[-0.204E+00,-0.134E+00]  d Ewald  =-0.1688465E+00 0.740E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.407014  see above
  kinetic energy EKIN   =         9.601785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.32 K)
  nose potential ES     =       -10.555055
  nose kinetic   EPS    =         0.008204
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352079 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6513
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.16 KBytes
  max/ min on nodes  :        802.46        799.34

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0659: real time    6.5285


--------------------------------------- Iteration   3337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1232
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5482: real time    1.5483
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7238: real time    1.7666

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4627760E-01  (-0.7789683E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0652867 magnetization 

  free energy =  -0.460360735955E+03  energy without entropy=  -0.460121176881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0757: real time    1.0759
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2694: real time    1.2874

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6650072E-05  (-0.6657106E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0652984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  0.6743

  free energy =  -0.460360742605E+03  energy without entropy=  -0.460121176658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8938: real time    0.8950
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0229: real time    1.0410

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4476806E-07  (-0.1215016E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0652984 magnetization 

  free energy =  -0.460360742650E+03  energy without entropy=  -0.460121181004E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3357: real time    0.3361
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.08229  -625.68196  -626.34503    -0.63579     0.76077    -1.86500
  Hartree     3.50392     6.39349     6.27027    -0.36793    -0.45128    -1.08316
  E(xc)    -439.68294  -439.64652  -439.80286     0.01453     0.03130     0.00947
  Local      25.15884    20.06120    17.92678     1.50812     1.64194     3.12481
  n-local   377.56264   377.56264   377.56264     0.00000     0.00000     0.00000
  augment    17.18168    17.18168    17.18168     0.00000     0.00000     0.00000
  Kinetic   620.65613   620.25165   625.21657     0.04078    -0.42550     0.44766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.38648     8.21068    10.09855     0.55970     1.55722     0.63377
  in kB       3.26135     2.57815     3.17094     0.17575     0.48897     0.19900
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.00 kB
  Total+kin.     5.341       4.632       5.035       0.236       0.419       0.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.36074265 eV

  energy  without entropy=     -460.12118100  energy(sigma->0) =     -460.24096183
 
 d Force =-0.4631773E-01[-0.630E-01,-0.296E-01]  d Energy =-0.4627088E-01-0.468E-04
 d Force =-0.1559658E+00[-0.191E+00,-0.121E+00]  d Ewald  =-0.1559716E+00 0.575E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2131


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.360743  see above
  kinetic energy EKIN   =         9.494995
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.00 K)
  nose potential ES     =       -10.493197
  nose kinetic   EPS    =         0.007522
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351423 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.6408
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        802.23        799.06

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0001: real time    6.4775


--------------------------------------- Iteration   3338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1259
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5927: real time    1.5936
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0607: real time    0.0611
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7700: real time    1.8183

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4135021E-01  (-0.7572184E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0653757 magnetization 

  free energy =  -0.460319392390E+03  energy without entropy=  -0.460079903862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1148
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0633: real time    1.0638
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2745

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8127266E-05  (-0.8106589E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0653929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.460319400517E+03  energy without entropy=  -0.460079916771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9166: real time    0.9170
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0369: real time    1.0599

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4864387E-07  (-0.1481954E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0653929 magnetization 

  free energy =  -0.460319400566E+03  energy without entropy=  -0.460079911316E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3372: real time    0.3374
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2952: real time    0.2961
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.18387  -625.70849  -626.07578    -0.56360     0.88438    -1.86772
  Hartree     3.47807     6.40221     6.38581    -0.36410    -0.43834    -1.09757
  E(xc)    -439.69052  -439.65164  -439.80226     0.01401     0.03084     0.00773
  Local      25.17909    20.08416    17.66210     1.49375     1.57446     3.11370
  n-local   377.56933   377.56933   377.56933     0.00000     0.00000     0.00000
  augment    17.18243    17.18243    17.18243     0.00000     0.00000     0.00000
  Kinetic   620.70898   620.32641   625.14212     0.03720    -0.45356     0.48303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33202     8.29292    10.15225     0.61725     1.59779     0.63916
  in kB       3.24425     2.60397     3.18780     0.19382     0.50171     0.20070
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.99 kB
  Total+kin.     5.299       4.635       5.036       0.251       0.433       0.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.31940057 eV

  energy  without entropy=     -460.07991132  energy(sigma->0) =     -460.19965594
 
 d Force =-0.4135553E-01[-0.578E-01,-0.249E-01]  d Energy =-0.4134208E-01-0.134E-04
 d Force =-0.1411472E+00[-0.175E+00,-0.107E+00]  d Ewald  =-0.1411509E+00 0.372E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.319401  see above
  kinetic energy EKIN   =         9.397632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.98 K)
  nose potential ES     =       -10.435306
  nose kinetic   EPS    =         0.006279
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350795 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5637
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        802.66        798.67

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0475: real time    6.4383


--------------------------------------- Iteration   3339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5842: real time    1.5845
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7597: real time    1.8011

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3554602E-01  (-0.7360113E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0654473 magnetization 

  free energy =  -0.460283854500E+03  energy without entropy=  -0.460044348801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.0525: real time    1.0531
       DOS:  cpu time    0.0025: real time    0.0043
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2353: real time    1.2677

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7195281E-05  (-0.7204921E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0654568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.460283861695E+03  energy without entropy=  -0.460044350195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1101
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    0.8979: real time    0.8986
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0129: real time    1.0362

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5480661E-07  (-0.1233210E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0654568 magnetization 

  free energy =  -0.460283861750E+03  energy without entropy=  -0.460044353197E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3360
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2956
    FORHAR:  cpu time    0.2276: real time    0.2286
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.29922  -625.73009  -625.81415    -0.48738     1.00697    -1.86324
  Hartree     3.44875     6.40760     6.49737    -0.36070    -0.42588    -1.10827
  E(xc)    -439.69666  -439.65669  -439.80063     0.01359     0.03029     0.00599
  Local      25.21115    20.10832    17.41310     1.47966     1.50654     3.09266
  n-local   377.56918   377.56918   377.56918     0.00000     0.00000     0.00000
  augment    17.18295    17.18295    17.18295     0.00000     0.00000     0.00000
  Kinetic   620.76072   620.40119   625.05467     0.03167    -0.48129     0.51751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.26536     8.37096    10.19100     0.67684     1.63662     0.64466
  in kB       3.22332     2.62848     3.19997     0.21253     0.51390     0.20242
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.98 kB
  Total+kin.     5.254       4.641       5.032       0.268       0.448       0.311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.28386175 eV

  energy  without entropy=     -460.04435320  energy(sigma->0) =     -460.16410747
 
 d Force =-0.3554674E-01[-0.517E-01,-0.194E-01]  d Energy =-0.3553882E-01-0.792E-05
 d Force =-0.1246720E+00[-0.158E+00,-0.912E-01]  d Ewald  =-0.1246740E+00 0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2296


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.283862  see above
  kinetic energy EKIN   =         9.312710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.34 K)
  nose potential ES     =       -10.383785
  nose kinetic   EPS    =         0.004691
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350246 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3817: real time    0.6181
    FEWALD:  cpu time    0.0241: real time    0.0260

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        802.11        798.32

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9909: real time    6.4824


--------------------------------------- Iteration   3340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1216
    SETDIJ:  cpu time    0.0263: real time    0.0273
     EDDAV:  cpu time    1.5629: real time    1.5640
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0610
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7402: real time    1.7836

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2902995E-01  (-0.7348438E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0654749 magnetization 

  free energy =  -0.460254831743E+03  energy without entropy=  -0.460015206162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.0861: real time    1.0873
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2750: real time    1.3018

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6507378E-05  (-0.6479192E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0654831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014

  free energy =  -0.460254838251E+03  energy without entropy=  -0.460015218416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1119
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    1.0001: real time    1.0009
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1215: real time    1.1423

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.2570778E-07  (-0.1285781E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0654831 magnetization 

  free energy =  -0.460254838276E+03  energy without entropy=  -0.460015212082E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3351: real time    0.3358
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.42775  -625.74691  -625.56194    -0.40779     1.12780    -1.85218
  Hartree     3.41711     6.40822     6.60518    -0.35770    -0.41390    -1.11551
  E(xc)    -439.70130  -439.66092  -439.79839     0.01328     0.02969     0.00422
  Local      25.25416    20.13515    17.18044     1.46582     1.43856     3.06294
  n-local   377.56703   377.56703   377.56703     0.00000     0.00000     0.00000
  augment    17.18318    17.18318    17.18318     0.00000     0.00000     0.00000
  Kinetic   620.81070   620.47512   624.95457     0.02461    -0.50886     0.55111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19164     8.44937    10.21858     0.73822     1.67329     0.65057
  in kB       3.20017     2.65310     3.20863     0.23180     0.52541     0.20428
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.96 kB
  Total+kin.     5.210       4.651       5.028       0.285       0.463       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.25483828 eV

  energy  without entropy=     -460.01521208  energy(sigma->0) =     -460.13502518
 
 d Force =-0.2902366E-01[-0.450E-01,-0.131E-01]  d Energy =-0.2902347E-01-0.186E-06
 d Force =-0.1068584E+00[-0.140E+00,-0.738E-01]  d Ewald  =-0.1068586E+00 0.256E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.254838  see above
  kinetic energy EKIN   =         9.242759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.17 K)
  nose potential ES     =       -10.340730
  nose kinetic   EPS    =         0.003022
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349787 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5944
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        802.54        798.12

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1231: real time    6.5559


--------------------------------------- Iteration   3341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1184
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.6065: real time    1.6069
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7825: real time    1.8244

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.2198758E-01  (-0.8071702E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0654608 magnetization 

  free energy =  -0.460232850667E+03  energy without entropy=  -0.459993014789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0748: real time    1.0758
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2857

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8193973E-05  (-0.8190538E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0654724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159

  free energy =  -0.460232858861E+03  energy without entropy=  -0.459993017231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9220: real time    0.9224
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0361: real time    1.0626

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7439212E-07  (-0.1376235E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0654724 magnetization 

  free energy =  -0.460232858936E+03  energy without entropy=  -0.459993020571E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.56866  -625.75919  -625.32071    -0.32557     1.24612    -1.83526
  Hartree     3.38175     6.40555     6.70825    -0.35516    -0.40233    -1.11947
  E(xc)    -439.70425  -439.66362  -439.79572     0.01305     0.02906     0.00242
  Local      25.30987    20.16302    16.96588     1.45227     1.37076     3.02583
  n-local   377.56052   377.56052   377.56052     0.00000     0.00000     0.00000
  augment    17.18313    17.18313    17.18313     0.00000     0.00000     0.00000
  Kinetic   620.85830   620.54732   624.84261     0.01647    -0.53625     0.58313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10918     8.52524    10.23246     0.80105     1.70737     0.65664
  in kB       3.17428     2.67692     3.21299     0.25153     0.53611     0.20619
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.95 kB
  Total+kin.     5.165       4.666       5.021       0.302       0.478       0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23285894 eV

  energy  without entropy=     -459.99302057  energy(sigma->0) =     -460.11293975
 
 d Force =-0.2200518E-01[-0.379E-01,-0.615E-02]  d Energy =-0.2197934E-01-0.258E-04
 d Force =-0.8804318E-01[-0.121E+00,-0.553E-01]  d Ewald  =-0.8804159E-01-0.159E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.232859  see above
  kinetic energy EKIN   =         9.189720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.52 K)
  nose potential ES     =       -10.307867
  nose kinetic   EPS    =         0.001542
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349464 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3816: real time    0.5721
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        802.23        796.80

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0742: real time    6.4694


--------------------------------------- Iteration   3342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1200
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6041: real time    1.6046
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7808: real time    1.8221

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1460642E-01  (-0.8458993E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0654254 magnetization 

  free energy =  -0.460218252438E+03  energy without entropy=  -0.459978106380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0658: real time    1.0660
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2769

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1032415E-04  (-0.1029428E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0654354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454

  free energy =  -0.460218262762E+03  energy without entropy=  -0.459978122272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1097
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9432: real time    0.9436
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0685: real time    1.0805

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7964945E-07  (-0.1778923E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0654354 magnetization 

  free energy =  -0.460218262842E+03  energy without entropy=  -0.459978116547E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3357: real time    0.3361
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.72100  -625.76722  -625.09177    -0.24157     1.36115    -1.81323
  Hartree     3.34426     6.39810     6.80679    -0.35297    -0.39121    -1.12039
  E(xc)    -439.70534  -439.66433  -439.79247     0.01287     0.02842     0.00062
  Local      25.37669    20.19350    16.76963     1.43888     1.30350     2.98254
  n-local   377.54523   377.54523   377.54523     0.00000     0.00000     0.00000
  augment    17.18287    17.18287    17.18287     0.00000     0.00000     0.00000
  Kinetic   620.90335   620.61724   624.71930     0.00758    -0.56351     0.61358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01456     8.59390    10.22808     0.86478     1.73835     0.66312
  in kB       3.14457     2.69848     3.21161     0.27154     0.54584     0.20822
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.94 kB
  Total+kin.     5.120       4.683       5.012       0.320       0.492       0.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21826284 eV

  energy  without entropy=     -459.97811655  energy(sigma->0) =     -460.09818969
 
 d Force =-0.1459050E-01[-0.303E-01, 0.113E-02]  d Energy =-0.1459609E-01 0.559E-05
 d Force =-0.6857005E-01[-0.101E+00,-0.360E-01]  d Ewald  =-0.6856676E-01-0.329E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.218263  see above
  kinetic energy EKIN   =         9.155054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.44 K)
  nose potential ES     =       -10.286506
  nose kinetic   EPS    =         0.000483
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349231 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.6179
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        802.07        797.19

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0845: real time    6.5353


--------------------------------------- Iteration   3343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0273
     EDDAV:  cpu time    1.6209: real time    1.6213
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7973: real time    1.8378

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.6889642E-02  (-0.7473206E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0653669 magnetization 

  free energy =  -0.460211373120E+03  energy without entropy=  -0.459970835684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1183
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0752: real time    1.0756
       DOS:  cpu time    0.0025: real time    0.0037
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2648: real time    1.2898

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1018593E-04  (-0.1018989E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0653646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.460211383306E+03  energy without entropy=  -0.459970840224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1134
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0216: real time    1.0218
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1440: real time    1.1647

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1085987E-06  (-0.1692153E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0653646 magnetization 

  free energy =  -0.460211383415E+03  energy without entropy=  -0.459970843702E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2956: real time    0.2961
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.88368  -625.77132  -624.87621    -0.15670     1.47207    -1.78690
  Hartree     3.30311     6.38758     6.89989    -0.35124    -0.38039    -1.11854
  E(xc)    -439.70446  -439.66305  -439.78830     0.01267     0.02777    -0.00107
  Local      25.45619    20.22480    16.59278     1.42575     1.23673     2.93449
  n-local   377.52693   377.52693   377.52693     0.00000     0.00000     0.00000
  augment    17.18232    17.18232    17.18232     0.00000     0.00000     0.00000
  Kinetic   620.94528   620.68381   624.58586    -0.00162    -0.59050     0.64185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91421     8.65958    10.21177     0.92886     1.76568     0.66982
  in kB       3.11306     2.71910     3.20649     0.29166     0.55442     0.21032
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.93 kB
  Total+kin.     5.077       4.705       5.001       0.338       0.505       0.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21138341 eV

  energy  without entropy=     -459.97084370  energy(sigma->0) =     -460.09111356
 
 d Force =-0.6884449E-02[-0.226E-01, 0.878E-02]  d Energy =-0.6879427E-02-0.502E-05
 d Force =-0.4879080E-01[-0.813E-01,-0.163E-01]  d Ewald  =-0.4878600E-01-0.480E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.211383  see above
  kinetic energy EKIN   =         9.139735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.97 K)
  nose potential ES     =       -10.277501
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349135 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.5829
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        801.72        798.44

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.2016: real time    6.6090


--------------------------------------- Iteration   3344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1214
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    1.5679: real time    1.5683
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7440: real time    1.7861

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9463302E-03  (-0.6458236E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0652577 magnetization 

  free energy =  -0.460212329637E+03  energy without entropy=  -0.459971313368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1236
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0874: real time    1.0881
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2795: real time    1.3078

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6918294E-05  (-0.6904967E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0652541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.460212336555E+03  energy without entropy=  -0.459971325545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1234
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8995: real time    0.8998
       DOS:  cpu time    0.0022: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.0206: real time    1.0536

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4851836E-07  (-0.1361257E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0652541 magnetization 

  free energy =  -0.460212336603E+03  energy without entropy=  -0.459971319914E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3346: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2939: real time    0.3076
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.05545  -625.77189  -624.67479    -0.07194     1.57808    -1.75714
  Hartree     3.25998     6.37248     6.98828    -0.35002    -0.36990    -1.11404
  E(xc)    -439.70166  -439.66018  -439.78271     0.01243     0.02709    -0.00261
  Local      25.54651    20.25857    16.43441     1.41300     1.17077     2.88268
  n-local   377.50891   377.50891   377.50891     0.00000     0.00000     0.00000
  augment    17.18144    17.18144    17.18144     0.00000     0.00000     0.00000
  Kinetic   620.98406   620.74637   624.44316    -0.01076    -0.61722     0.66793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81231     8.72421    10.18720     0.99270     1.78882     0.67683
  in kB       3.08106     2.73940     3.19878     0.31171     0.56169     0.21252
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.92 kB
  Total+kin.     5.037       4.732       4.991       0.356       0.518       0.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21233660 eV

  energy  without entropy=     -459.97131991  energy(sigma->0) =     -460.09182826
 
 d Force = 0.9247130E-03[-0.147E-01, 0.166E-01]  d Energy = 0.9531885E-03-0.285E-04
 d Force =-0.2906976E-01[-0.616E-01, 0.350E-02]  d Ewald  =-0.2906357E-01-0.619E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2136


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.212337  see above
  kinetic energy EKIN   =         9.144163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.10 K)
  nose potential ES     =       -10.281232
  nose kinetic   EPS    =         0.000212
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349193 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.6098
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6403.59 KBytes
  max/ min on nodes  :        801.99        797.70

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0313: real time    6.5161


--------------------------------------- Iteration   3345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1435
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.5904: real time    1.5908
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7674: real time    1.8313

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.8670174E-02  (-0.6242955E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0651111 magnetization 

  free energy =  -0.460221006729E+03  energy without entropy=  -0.459979447028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0650: real time    1.0660
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2421: real time    1.2770

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7446888E-05  (-0.7424101E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0651085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  0.6513

  free energy =  -0.460221014176E+03  energy without entropy=  -0.459979447758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1076
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9151: real time    0.9154
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0346: real time    1.0528

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.5494303E-07  (-0.1311144E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0651085 magnetization 

  free energy =  -0.460221014231E+03  energy without entropy=  -0.459979452431E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2966
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.23496  -625.76934  -624.48807     0.01166     1.67832    -1.72478
  Hartree     3.21343     6.35468     7.07107    -0.34927    -0.35963    -1.10726
  E(xc)    -439.69706  -439.65644  -439.77522     0.01209     0.02638    -0.00395
  Local      25.64886    20.29284    16.29506     1.40049     1.10558     2.82853
  n-local   377.48734   377.48734   377.48734     0.00000     0.00000     0.00000
  augment    17.18027    17.18027    17.18027     0.00000     0.00000     0.00000
  Kinetic   621.01942   620.80434   624.29263    -0.01950    -0.64348     0.69128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70580     8.78220    10.15159     1.05548     1.80718     0.68382
  in kB       3.04762     2.75761     3.18759     0.33142     0.56745     0.21472
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.91 kB
  Total+kin.     4.999       4.763       4.981       0.374       0.530       0.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.22101423 eV

  energy  without entropy=     -459.97945243  energy(sigma->0) =     -460.10023333
 
 d Force = 0.8677332E-02[-0.703E-02, 0.244E-01]  d Energy = 0.8677628E-02-0.296E-06
 d Force =-0.9766834E-02[-0.425E-01, 0.230E-01]  d Ewald  =-0.9759433E-02-0.740E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.221014  see above
  kinetic energy EKIN   =         9.168201
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.85 K)
  nose potential ES     =       -10.297588
  nose kinetic   EPS    =         0.001050
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349352 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5997
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        801.84        797.70

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0398: real time    6.5782


--------------------------------------- Iteration   3346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1458
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5928: real time    1.5934
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7682: real time    1.8348

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1617515E-01  (-0.5990747E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649364 magnetization 

  free energy =  -0.460237189327E+03  energy without entropy=  -0.459995024814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0281
     EDDAV:  cpu time    1.0631: real time    1.0652
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2417: real time    1.2796

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7112506E-05  (-0.7072020E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6764
  0.6764

  free energy =  -0.460237196440E+03  energy without entropy=  -0.459995037335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.8855: real time    0.8864
       DOS:  cpu time    0.0023: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    1.0108: real time    1.0467

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2355182E-07  (-0.1310832E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0649283 magnetization 

  free energy =  -0.460237196463E+03  energy without entropy=  -0.459995031363E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.42071  -625.76412  -624.31632     0.09305     1.77195    -1.69069
  Hartree     3.16530     6.33272     7.14912    -0.34882    -0.34937    -1.09844
  E(xc)    -439.69086  -439.65261  -439.76549     0.01167     0.02565    -0.00513
  Local      25.76094    20.32910    16.17337     1.38799     1.04108     2.77319
  n-local   377.45959   377.45959   377.45959     0.00000     0.00000     0.00000
  augment    17.17880    17.17880    17.17880     0.00000     0.00000     0.00000
  Kinetic   621.05125   620.85769   624.13529    -0.02754    -0.66933     0.71179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.59281     8.82967    10.10285     1.11635     1.81998     0.69073
  in kB       3.01214     2.77251     3.17229     0.35053     0.57147     0.21689
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.91 kB
  Total+kin.     4.963       4.795       4.970       0.392       0.540       0.391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.23719646 eV

  energy  without entropy=     -459.99503136  energy(sigma->0) =     -460.11611391
 
 d Force = 0.1616363E-01[ 0.297E-03, 0.320E-01]  d Energy = 0.1618223E-01-0.186E-04
 d Force = 0.8768947E-02[-0.242E-01, 0.418E-01]  d Ewald  = 0.8777378E-02-0.843E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2145


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.237196  see above
  kinetic energy EKIN   =         9.211114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.18 K)
  nose potential ES     =       -10.325977
  nose kinetic   EPS    =         0.002407
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349652 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3790: real time    0.5816
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        802.50        796.60

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9970: real time    6.4622


--------------------------------------- Iteration   3347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1215
    SETDIJ:  cpu time    0.0289: real time    0.0291
     EDDAV:  cpu time    1.5954: real time    1.5957
       DOS:  cpu time    0.0024: real time    0.0068
    CHARGE:  cpu time    0.0598: real time    0.0635
    MIXING:  cpu time    0.0041: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7735: real time    1.8268

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2312087E-01  (-0.5632334E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647354 magnetization 

  free energy =  -0.460260317313E+03  energy without entropy=  -0.460017511631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1253
    SETDIJ:  cpu time    0.0260: real time    0.0296
     EDDAV:  cpu time    1.0884: real time    1.0920
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0241
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.3333

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6769716E-05  (-0.6755571E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  0.7353

  free energy =  -0.460260324082E+03  energy without entropy=  -0.460017512537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1042: real time    0.1371
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9326: real time    0.9332
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0655: real time    1.0970

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6236723E-07  (-0.1129455E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0647291 magnetization 

  free energy =  -0.460260324145E+03  energy without entropy=  -0.460017515769E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.61113  -625.75670  -624.15953     0.17114     1.85813    -1.65571
  Hartree     3.11419     6.30847     7.22203    -0.34876    -0.33904    -1.08784
  E(xc)    -439.68315  -439.64922  -439.75347     0.01120     0.02488    -0.00614
  Local      25.88373    20.36528    16.06896     1.37549     0.97721     2.71786
  n-local   377.42371   377.42371   377.42371     0.00000     0.00000     0.00000
  augment    17.17717    17.17717    17.17717     0.00000     0.00000     0.00000
  Kinetic   621.07959   620.90597   623.97304    -0.03449    -0.69449     0.72889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.47262     8.86319    10.04042     1.17459     1.82669     0.69706
  in kB       2.97440     2.78304     3.15269     0.36882     0.57358     0.21888
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.90 kB
  Total+kin.     4.929       4.828       4.957       0.409       0.550       0.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.26032414 eV

  energy  without entropy=     -460.01751577  energy(sigma->0) =     -460.13891996
 
 d Force = 0.2313907E-01[ 0.704E-02, 0.392E-01]  d Energy = 0.2312768E-01 0.114E-04
 d Force = 0.2620370E-01[-0.720E-02, 0.596E-01]  d Ewald  = 0.2621307E-01-0.937E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.2358


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.260324  see above
  kinetic energy EKIN   =         9.271545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.06 K)
  nose potential ES     =       -10.365339
  nose kinetic   EPS    =         0.004080
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350038 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6517
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        802.93        796.45

    ORTHCH:  cpu time    0.1023: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1030: real time    6.6665


--------------------------------------- Iteration   3348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5985: real time    1.5986
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0611
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7749: real time    1.8102

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2958016E-01  (-0.5760187E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0645223 magnetization 

  free energy =  -0.460289904242E+03  energy without entropy=  -0.460046423388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1215
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0728: real time    1.0730
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2633: real time    1.2889

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6997322E-05  (-0.6959142E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0645112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5990
  0.5990

  free energy =  -0.460289911239E+03  energy without entropy=  -0.460046437207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9097: real time    0.9099
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0250: real time    1.0523

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2866227E-07  (-0.1290368E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0645112 magnetization 

  free energy =  -0.460289911268E+03  energy without entropy=  -0.460046431191E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.80452  -625.74758  -624.01749     0.24487     1.93601    -1.62065
  Hartree     3.06243     6.28063     7.29035    -0.34905    -0.32860    -1.07573
  E(xc)    -439.67401  -439.64625  -439.73937     0.01075     0.02412    -0.00699
  Local      26.01418    20.40242    15.98056     1.36291     0.91403     2.66357
  n-local   377.38932   377.38932   377.38932     0.00000     0.00000     0.00000
  augment    17.17540    17.17540    17.17540     0.00000     0.00000     0.00000
  Kinetic   621.10451   620.94961   623.80678    -0.04007    -0.71886     0.74258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35581     8.89205     9.97405     1.22941     1.82670     0.70280
  in kB       2.93772     2.79210     3.13185     0.38603     0.57358     0.22068
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.90 kB
  Total+kin.     4.899       4.864       4.945       0.426       0.557       0.410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.28991127 eV

  energy  without entropy=     -460.04643119  energy(sigma->0) =     -460.16817123
 
 d Force = 0.2957556E-01[ 0.133E-01, 0.458E-01]  d Energy = 0.2958712E-01-0.116E-04
 d Force = 0.4222543E-01[ 0.834E-02, 0.761E-01]  d Ewald  = 0.4223522E-01-0.979E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.289911  see above
  kinetic energy EKIN   =         9.347730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.43 K)
  nose potential ES     =       -10.414183
  nose kinetic   EPS    =         0.005814
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350550 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.7133
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.59        796.72

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0418: real time    6.5684


--------------------------------------- Iteration   3349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1248
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5503: real time    1.5508
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7254: real time    1.7717

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3539936E-01  (-0.5659058E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0642896 magnetization 

  free energy =  -0.460325310597E+03  energy without entropy=  -0.460081152329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1147
    SETDIJ:  cpu time    0.0290: real time    0.0292
     EDDAV:  cpu time    1.0823: real time    1.0827
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2748: real time    1.2931

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6219851E-05  (-0.6206235E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0642728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.460325316817E+03  energy without entropy=  -0.460081153022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8844: real time    0.8848
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0071: real time    1.0285

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5346556E-07  (-0.1089539E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0642728 magnetization 

  free energy =  -0.460325316870E+03  energy without entropy=  -0.460081156447E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2140: real time    0.2141
    FORNL :  cpu time    0.3336: real time    0.3342
    STRESS:  cpu time    0.1265: real time    0.1265
    FORCOR:  cpu time    0.2961: real time    0.2962
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.99919  -625.73726  -623.88969     0.31321     2.00479    -1.58624
  Hartree     3.00841     6.25103     7.35406    -0.34965    -0.31794    -1.06234
  E(xc)    -439.66331  -439.64299  -439.72368     0.01033     0.02340    -0.00765
  Local      26.15329    20.43821    15.90722     1.35011     0.85139     2.61131
  n-local   377.34614   377.34614   377.34614     0.00000     0.00000     0.00000
  augment    17.17346    17.17346    17.17346     0.00000     0.00000     0.00000
  Kinetic   621.12613   620.98851   623.63800    -0.04402    -0.74207     0.75246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23344     8.90560     9.89401     1.27997     1.81958     0.70754
  in kB       2.89929     2.79635     3.10671     0.40191     0.57135     0.22217
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.90 kB
  Total+kin.     4.870       4.900       4.932       0.442       0.563       0.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.32531687 eV

  energy  without entropy=     -460.08115645  energy(sigma->0) =     -460.20323666
 
 d Force = 0.3539565E-01[ 0.189E-01, 0.519E-01]  d Energy = 0.3540560E-01-0.995E-05
 d Force = 0.5655045E-01[ 0.221E-01, 0.910E-01]  d Ewald  = 0.5656073E-01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.325317  see above
  kinetic energy EKIN   =         9.437458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.22 K)
  nose potential ES     =       -10.470628
  nose kinetic   EPS    =         0.007338
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351149 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3816: real time    0.6673
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        803.09        796.13

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0062: real time    6.4959


--------------------------------------- Iteration   3350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.6064: real time    1.6067
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7822: real time    1.8192

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4039785E-01  (-0.6059071E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0640386 magnetization 

  free energy =  -0.460365714662E+03  energy without entropy=  -0.460120877565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0629: real time    1.0631
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2544: real time    1.2768

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8796385E-05  (-0.8753720E-05)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0640217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142

  free energy =  -0.460365723459E+03  energy without entropy=  -0.460120891652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1093
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0217: real time    1.0219
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1421: real time    1.1610

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.7319022E-07  (-0.1594151E-06)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0640217 magnetization 

  free energy =  -0.460365723532E+03  energy without entropy=  -0.460120886505E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.19333  -625.72630  -623.77546     0.37517     2.06370    -1.55320
  Hartree     2.95462     6.21855     7.41373    -0.35053    -0.30680    -1.04783
  E(xc)    -439.65090  -439.63830  -439.70694     0.00992     0.02276    -0.00808
  Local      26.29764    20.47337    15.84737     1.33702     0.78895     2.56182
  n-local   377.29804   377.29804   377.29804     0.00000     0.00000     0.00000
  augment    17.17144    17.17144    17.17144     0.00000     0.00000     0.00000
  Kinetic   621.14471   621.02367   623.46763    -0.04616    -0.76393     0.75857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.11072     8.90897     9.80432     1.32543     1.80467     0.71128
  in kB       2.86076     2.79741     3.07855     0.41618     0.56667     0.22334
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.90 kB
  Total+kin.     4.844       4.935       4.917       0.456       0.566       0.426


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.36572353 eV

  energy  without entropy=     -460.12088650  energy(sigma->0) =     -460.24330502
 
 d Force = 0.4041420E-01[ 0.236E-01, 0.572E-01]  d Energy = 0.4040666E-01 0.754E-05
 d Force = 0.6893067E-01[ 0.338E-01, 0.104E+00]  d Ewald  = 0.6894117E-01-0.105E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2024


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.365724  see above
  kinetic energy EKIN   =         9.537979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.34 K)
  nose potential ES     =       -10.532461
  nose kinetic   EPS    =         0.008404
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351801 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.6123
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        802.50        796.72

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1723: real time    6.5909


--------------------------------------- Iteration   3351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6128: real time    1.6133
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7902: real time    1.8287

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.4453849E-01  (-0.6797636E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0637833 magnetization 

  free energy =  -0.460410261949E+03  energy without entropy=  -0.460164771950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0633: real time    1.0635
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2561: real time    1.2773

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1121829E-04  (-0.1119517E-04)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0637604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  0.7012

  free energy =  -0.460410273168E+03  energy without entropy=  -0.460164777518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9995: real time    0.9998
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1251: real time    1.1403

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1201493E-06  (-0.1850921E-06)
 number of electron     250.0000025 magnetization 
 augmentation part        2.0637604 magnetization 

  free energy =  -0.460410273288E+03  energy without entropy=  -0.460164781524E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0604
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.38516  -625.71524  -623.67385     0.42982     2.11200    -1.52211
  Hartree     2.89960     6.18502     7.46955    -0.35154    -0.29508    -1.03241
  E(xc)    -439.63680  -439.63115  -439.68989     0.00945     0.02215    -0.00823
  Local      26.44782    20.50569    15.79950     1.32345     0.72646     2.51585
  n-local   377.25288   377.25288   377.25288     0.00000     0.00000     0.00000
  augment    17.16935    17.16935    17.16935     0.00000     0.00000     0.00000
  Kinetic   621.16050   621.05477   623.29761    -0.04633    -0.78404     0.76060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99670     8.90982     9.71365     1.36486     1.78149     0.71370
  in kB       2.82496     2.79768     3.05008     0.42856     0.55939     0.22410
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.90 kB
  Total+kin.     4.823       4.972       4.904       0.470       0.567       0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.41027329 eV

  energy  without entropy=     -460.16478152  energy(sigma->0) =     -460.28752741
 
 d Force = 0.4453654E-01[ 0.275E-01, 0.616E-01]  d Energy = 0.4454976E-01-0.132E-04
 d Force = 0.7915283E-01[ 0.434E-01, 0.115E+00]  d Ewald  = 0.7916306E-01-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.410273  see above
  kinetic energy EKIN   =         9.646120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.70 K)
  nose potential ES     =       -10.597200
  nose kinetic   EPS    =         0.008828
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352525 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6231
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        803.01        796.45

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1592: real time    6.5900


--------------------------------------- Iteration   3352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5203: real time    1.5207
       DOS:  cpu time    0.0024: real time    0.0057
    CHARGE:  cpu time    0.0599: real time    0.0619
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6967: real time    1.7455

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.4770040E-01  (-0.6647508E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0635123 magnetization 

  free energy =  -0.460457973565E+03  energy without entropy=  -0.460211855283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1426
    SETDIJ:  cpu time    0.0263: real time    0.0273
     EDDAV:  cpu time    1.0757: real time    1.0779
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2487: real time    1.3123

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5154806E-05  (-0.5128198E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0634911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  0.7136

  free energy =  -0.460457978720E+03  energy without entropy=  -0.460211866919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1162
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.9013: real time    0.9017
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0264: real time    1.0472

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3797140E-07  (-0.9683855E-07)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0634911 magnetization 

  free energy =  -0.460457978758E+03  energy without entropy=  -0.460211861807E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2277: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.57288  -625.70463  -623.58380     0.47637     2.14903    -1.49351
  Hartree     2.84607     6.14901     7.52233    -0.35263    -0.28258    -1.01625
  E(xc)    -439.62135  -439.62129  -439.67318     0.00887     0.02152    -0.00812
  Local      26.59996    20.53640    15.76143     1.30934     0.66370     2.47400
  n-local   377.21330   377.21330   377.21330     0.00000     0.00000     0.00000
  augment    17.16724    17.16724    17.16724     0.00000     0.00000     0.00000
  Kinetic   621.17399   621.08272   623.12898    -0.04453    -0.80222     0.75868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89483     8.91124     9.62481     1.39743     1.74945     0.71480
  in kB       2.79297     2.79813     3.02218     0.43879     0.54933     0.22445
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.90 kB
  Total+kin.     4.807       5.011       4.891       0.481       0.566       0.437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45797876 eV

  energy  without entropy=     -460.21186181  energy(sigma->0) =     -460.33492028
 
 d Force = 0.4766931E-01[ 0.303E-01, 0.651E-01]  d Energy = 0.4770547E-01-0.362E-04
 d Force = 0.8704927E-01[ 0.505E-01, 0.124E+00]  d Ewald  = 0.8705892E-01-0.965E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.457979  see above
  kinetic energy EKIN   =         9.758334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.19 K)
  nose potential ES     =       -10.662178
  nose kinetic   EPS    =         0.008520
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353302 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6316
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6397.11 KBytes
  max/ min on nodes  :        802.97        795.74

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9678: real time    6.4582


--------------------------------------- Iteration   3353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1227
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5918: real time    1.5921
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7687: real time    1.8109

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4978785E-01  (-0.7763977E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632486 magnetization 

  free energy =  -0.460507766574E+03  energy without entropy=  -0.460261069657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0646: real time    1.0648
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2771

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7424665E-05  (-0.7399761E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975

  free energy =  -0.460507773999E+03  energy without entropy=  -0.460261072375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8824: real time    0.8826
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0088: real time    1.0249

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.5739639E-07  (-0.1328170E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632193 magnetization 

  free energy =  -0.460507774056E+03  energy without entropy=  -0.460261076442E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3371: real time    0.3372
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.75472  -625.69506  -623.50403     0.51410     2.17422    -1.46778
  Hartree     2.79211     6.11294     7.57206    -0.35377    -0.26930    -0.99970
  E(xc)    -439.60519  -439.60939  -439.65734     0.00818     0.02081    -0.00779
  Local      26.75511    20.56288    15.73147     1.29465     0.60065     2.43699
  n-local   377.17518   377.17518   377.17518     0.00000     0.00000     0.00000
  augment    17.16511    17.16511    17.16511     0.00000     0.00000     0.00000
  Kinetic   621.18563   621.10730   622.96378    -0.04067    -0.81808     0.75266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80174     8.90747     9.53474     1.42249     1.70829     0.71439
  in kB       2.76374     2.79694     2.99390     0.44666     0.53640     0.22432
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.91 kB
  Total+kin.     4.794       5.049       4.878       0.491       0.562       0.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50777406 eV

  energy  without entropy=     -460.26107644  energy(sigma->0) =     -460.38442525
 
 d Force = 0.4979889E-01[ 0.321E-01, 0.675E-01]  d Energy = 0.4979530E-01 0.359E-05
 d Force = 0.9249343E-01[ 0.552E-01, 0.130E+00]  d Ewald  = 0.9250275E-01-0.932E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2472


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.507774  see above
  kinetic energy EKIN   =         9.870851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.68 K)
  nose potential ES     =       -10.724626
  nose kinetic   EPS    =         0.007506
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354043 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6147
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        803.67        795.59

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0231: real time    6.4897


--------------------------------------- Iteration   3354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.3862: real time    1.3866
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5623: real time    1.6015

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.5083421E-01  (-0.8359606E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0629685 magnetization 

  free energy =  -0.460558608212E+03  energy without entropy=  -0.460311376072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0625: real time    1.0627
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2521: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3174724E-05  (-0.3151223E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0629403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302

  free energy =  -0.460558611387E+03  energy without entropy=  -0.460311385790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8446: real time    0.8450
       DOS:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9743: real time    0.9912

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4319190E-08  (-0.6497336E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0629403 magnetization 

  free energy =  -0.460558611382E+03  energy without entropy=  -0.460311380787E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2942: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2280
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.92900  -625.68708  -623.43319     0.54245     2.18706    -1.44523
  Hartree     2.74060     6.07506     7.61972    -0.35496    -0.25496    -0.98273
  E(xc)    -439.58912  -439.59694  -439.64252     0.00746     0.02001    -0.00726
  Local      26.90917    20.58699    15.70699     1.27935     0.53696     2.40493
  n-local   377.14175   377.14175   377.14175     0.00000     0.00000     0.00000
  augment    17.16294    17.16294    17.16294     0.00000     0.00000     0.00000
  Kinetic   621.19575   621.12926   622.80297    -0.03472    -0.83136     0.74280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72059     8.90048     9.44717     1.43958     1.65770     0.71251
  in kB       2.73826     2.79475     2.96641     0.45203     0.52052     0.22373
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.91 kB
  Total+kin.     4.786       5.085       4.866       0.499       0.555       0.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55861138 eV

  energy  without entropy=     -460.31138079  energy(sigma->0) =     -460.43499608
 
 d Force = 0.5081213E-01[ 0.327E-01, 0.689E-01]  d Energy = 0.5083733E-01-0.252E-04
 d Force = 0.9544247E-01[ 0.575E-01, 0.133E+00]  d Ewald  = 0.9545083E-01-0.836E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.558611  see above
  kinetic energy EKIN   =         9.979656
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.06 K)
  nose potential ES     =       -10.781767
  nose kinetic   EPS    =         0.005930
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354792 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5764
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        803.79        795.78

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.7723: real time    6.1471


--------------------------------------- Iteration   3355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1193
    SETDIJ:  cpu time    0.0285: real time    0.0288
     EDDAV:  cpu time    1.4081: real time    1.4083
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5862: real time    1.6245

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.5064629E-01  (-0.9254320E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0626974 magnetization 

  free energy =  -0.460609257676E+03  energy without entropy=  -0.460361548999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0646: real time    1.0649
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2458: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3562685E-05  (-0.3520189E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0626773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.460609261239E+03  energy without entropy=  -0.460361549165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1133
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8184: real time    0.8187
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9422: real time    0.9608

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.3664809E-08  (-0.7465036E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0626773 magnetization 

  free energy =  -0.460609261235E+03  energy without entropy=  -0.460361552868E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2282: real time    0.2287
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.09412  -625.68127  -623.36978     0.56102     2.18716    -1.42601
  Hartree     2.69004     6.03766     7.66552    -0.35593    -0.23957    -0.96561
  E(xc)    -439.57377  -439.58545  -439.62856     0.00676     0.01914    -0.00654
  Local      27.06264    20.60655    15.68586     1.26314     0.47259     2.37818
  n-local   377.10856   377.10856   377.10856     0.00000     0.00000     0.00000
  augment    17.16087    17.16087    17.16087     0.00000     0.00000     0.00000
  Kinetic   621.20514   621.14854   622.64882    -0.02675    -0.84171     0.72908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.64788     8.88396     9.35981     1.44825     1.59760     0.70910
  in kB       2.71543     2.78956     2.93898     0.45475     0.50165     0.22266
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.92 kB
  Total+kin.     4.779       5.116       4.852       0.505       0.545       0.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60926124 eV

  energy  without entropy=     -460.36155287  energy(sigma->0) =     -460.48540705
 
 d Force = 0.5066620E-01[ 0.322E-01, 0.691E-01]  d Energy = 0.5064985E-01 0.163E-04
 d Force = 0.9590336E-01[ 0.572E-01, 0.135E+00]  d Ewald  = 0.9591065E-01-0.729E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.609261  see above
  kinetic energy EKIN   =        10.080676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.20 K)
  nose potential ES     =       -10.830917
  nose kinetic   EPS    =         0.004049
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355454 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5902
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        803.83        796.25

    ORTHCH:  cpu time    0.1053: real time    0.1052
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.7589: real time    6.1593


--------------------------------------- Iteration   3356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5962: real time    1.5967
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7717: real time    1.8084

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4951535E-01  (-0.8737747E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0624527 magnetization 

  free energy =  -0.460658776587E+03  energy without entropy=  -0.460410639716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0628: real time    1.0630
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2529: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6829805E-05  (-0.6799588E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0624301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7124
  0.7124

  free energy =  -0.460658783417E+03  energy without entropy=  -0.460410653943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1106
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9755: real time    0.9757
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0971: real time    1.1148

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3878131E-07  (-0.1307529E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0624301 magnetization 

  free energy =  -0.460658783456E+03  energy without entropy=  -0.460410648164E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1263: real time    0.1263
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.24859  -625.67825  -623.31229     0.56957     2.17428    -1.41018
  Hartree     2.64300     5.99918     7.71018    -0.35670    -0.22290    -0.94838
  E(xc)    -439.55966  -439.57580  -439.61524     0.00610     0.01824    -0.00559
  Local      27.21168    20.62345    15.66562     1.24615     0.40723     2.35670
  n-local   377.07623   377.07623   377.07623     0.00000     0.00000     0.00000
  augment    17.15893    17.15893    17.15893     0.00000     0.00000     0.00000
  Kinetic   621.21409   621.16578   622.50242    -0.01692    -0.84887     0.71184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.58418     8.85804     9.27436     1.44821     1.52797     0.70439
  in kB       2.69543     2.78142     2.91215     0.45474     0.47978     0.22118
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.92 kB
  Total+kin.     4.774       5.142       4.837       0.508       0.532       0.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65878346 eV

  energy  without entropy=     -460.41064816  energy(sigma->0) =     -460.53471581
 
 d Force = 0.4949054E-01[ 0.308E-01, 0.682E-01]  d Energy = 0.4952222E-01-0.317E-04
 d Force = 0.9395728E-01[ 0.546E-01, 0.133E+00]  d Ewald  = 0.9396351E-01-0.624E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2123


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.658783  see above
  kinetic energy EKIN   =        10.170083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.98 K)
  nose potential ES     =       -10.869586
  nose kinetic   EPS    =         0.002194
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356092 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.5772
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        804.06        796.09

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1177: real time    6.4993


--------------------------------------- Iteration   3357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.4791: real time    1.4806
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6547: real time    1.6954

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.4741627E-01  (-0.8146838E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0622297 magnetization 

  free energy =  -0.460706199683E+03  energy without entropy=  -0.460457689835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0878: real time    1.0882
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2946

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4728231E-05  (-0.4713060E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0622084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7249
  0.7249

  free energy =  -0.460706204411E+03  energy without entropy=  -0.460457692019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8474: real time    0.8477
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9727: real time    0.9917

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.3728746E-07  (-0.8543328E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0622084 magnetization 

  free energy =  -0.460706204448E+03  energy without entropy=  -0.460457694902E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3328: real time    0.3329
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2326
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.39113  -625.67858  -623.25918     0.56803     2.14829    -1.39765
  Hartree     2.59781     5.96160     7.75424    -0.35720    -0.20498    -0.93119
  E(xc)    -439.54704  -439.56780  -439.60239     0.00550     0.01734    -0.00444
  Local      27.35700    20.63586    15.64401     1.22841     0.34086     2.34048
  n-local   377.05171   377.05171   377.05171     0.00000     0.00000     0.00000
  augment    17.15721    17.15721    17.15721     0.00000     0.00000     0.00000
  Kinetic   621.22323   621.18088   622.36551    -0.00531    -0.85250     0.69129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53728     8.82939     9.19961     1.43942     1.44901     0.69850
  in kB       2.68070     2.77242     2.88867     0.45198     0.45499     0.21933
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.92 kB
  Total+kin.     4.772       5.163       4.822       0.509       0.516       0.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70620445 eV

  energy  without entropy=     -460.45769490  energy(sigma->0) =     -460.58194968
 
 d Force = 0.4741500E-01[ 0.285E-01, 0.664E-01]  d Energy = 0.4742099E-01-0.600E-05
 d Force = 0.8975034E-01[ 0.498E-01, 0.130E+00]  d Ewald  = 0.8975537E-01-0.503E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.706204  see above
  kinetic energy EKIN   =        10.244423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.29 K)
  nose potential ES     =       -10.895566
  nose kinetic   EPS    =         0.000736
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356612 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5550
    FEWALD:  cpu time    0.0239: real time    0.0252

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        803.98        796.56

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.8799: real time    6.2448


--------------------------------------- Iteration   3358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1277
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4968: real time    1.4972
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6728: real time    1.7197

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.4456820E-01  (-0.7816695E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0620348 magnetization 

  free energy =  -0.460750772610E+03  energy without entropy=  -0.460501929598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0635: real time    1.0637
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2434: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4124128E-05  (-0.4085196E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0620112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614

  free energy =  -0.460750776734E+03  energy without entropy=  -0.460501940490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1056
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8791: real time    0.8793
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0010: real time    1.0136

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.2878096E-08  (-0.8541039E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0620112 magnetization 

  free energy =  -0.460750776731E+03  energy without entropy=  -0.460501935348E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.52059  -625.68284  -623.20894     0.55650     2.10920    -1.38817
  Hartree     2.55751     5.92319     7.79802    -0.35741    -0.18571    -0.91407
  E(xc)    -439.53611  -439.56068  -439.59010     0.00494     0.01646    -0.00310
  Local      27.49437    20.64574    15.61930     1.21006     0.27342     2.32918
  n-local   377.02686   377.02686   377.02686     0.00000     0.00000     0.00000
  augment    17.15566    17.15566    17.15566     0.00000     0.00000     0.00000
  Kinetic   621.23281   621.19466   622.23871     0.00783    -0.85242     0.66793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49902     8.79109     9.12802     1.42192     1.36095     0.69177
  in kB       2.66869     2.76040     2.86619     0.44648     0.42734     0.21722
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.92 kB
  Total+kin.     4.769       5.177       4.806       0.508       0.497       0.437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75077673 eV

  energy  without entropy=     -460.50193535  energy(sigma->0) =     -460.62635604
 
 d Force = 0.4454064E-01[ 0.254E-01, 0.637E-01]  d Energy = 0.4457228E-01-0.316E-04
 d Force = 0.8348424E-01[ 0.431E-01, 0.124E+00]  d Ewald  = 0.8348780E-01-0.356E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.750777  see above
  kinetic energy EKIN   =        10.300731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.04 K)
  nose potential ES     =       -10.907025
  nose kinetic   EPS    =         0.000026
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357045 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6005
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        805.12        796.33

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9038: real time    6.3237


--------------------------------------- Iteration   3359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3172: real time    1.3176
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4924: real time    1.5346

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.4097019E-01  (-0.7726106E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618629 magnetization 

  free energy =  -0.460791746923E+03  energy without entropy=  -0.460542615571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0854: real time    1.0857
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2966

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3131784E-05  (-0.3107081E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134

  free energy =  -0.460791750055E+03  energy without entropy=  -0.460542614085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.8072: real time    0.8080
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9318: real time    0.9512

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2748948E-08  (-0.6527564E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618458 magnetization 

  free energy =  -0.460791750052E+03  energy without entropy=  -0.460542617558E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.63603  -625.69162  -623.16014     0.53528     2.05718    -1.38140
  Hartree     2.52017     5.88608     7.84224    -0.35714    -0.16516    -0.89712
  E(xc)    -439.52697  -439.55359  -439.57860     0.00439     0.01558    -0.00160
  Local      27.62492    20.65123    15.58930     1.19101     0.20506     2.32248
  n-local   377.00924   377.00924   377.00924     0.00000     0.00000     0.00000
  augment    17.15435    17.15435    17.15435     0.00000     0.00000     0.00000
  Kinetic   621.24316   621.20693   622.12372     0.02234    -0.84844     0.64200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47736     8.75113     9.06862     1.39587     1.26423     0.68437
  in kB       2.66189     2.74785     2.84754     0.43830     0.39697     0.21489
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.91 kB
  Total+kin.     4.769       5.184       4.790       0.504       0.474       0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79175005 eV

  energy  without entropy=     -460.54261756  energy(sigma->0) =     -460.66718381
 
 d Force = 0.4096101E-01[ 0.217E-01, 0.603E-01]  d Energy = 0.4097332E-01-0.123E-04
 d Force = 0.7540633E-01[ 0.346E-01, 0.116E+00]  d Ewald  = 0.7540910E-01-0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.791750  see above
  kinetic energy EKIN   =        10.336646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.15 K)
  nose potential ES     =       -10.902574
  nose kinetic   EPS    =         0.000347
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357331 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5500
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        805.12        796.13

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.6689: real time    6.0377


--------------------------------------- Iteration   3360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.3396: real time    1.3401
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5155: real time    1.5582

 eigenvalue-minimisations  :   732
 total energy-change (2. order) :-0.3685316E-01  (-0.7725612E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0617288 magnetization 

  free energy =  -0.460828603219E+03  energy without entropy=  -0.460579205987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1087
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0765: real time    1.0766
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3555954E-05  (-0.3533809E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0617123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  0.6297

  free energy =  -0.460828606775E+03  energy without entropy=  -0.460579215339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8335: real time    0.8338
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9786

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.4274625E-09  (-0.7643123E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0617123 magnetization 

  free energy =  -0.460828606775E+03  energy without entropy=  -0.460579211077E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3337: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.73673  -625.70545  -623.11142     0.50478     1.99254    -1.37688
  Hartree     2.48838     5.84861     7.88721    -0.35644    -0.14330    -0.88032
  E(xc)    -439.51971  -439.54639  -439.56817     0.00378     0.01466     0.00005
  Local      27.74506    20.65452    15.55246     1.17150     0.13575     2.31986
  n-local   376.99867   376.99867   376.99867     0.00000     0.00000     0.00000
  augment    17.15329    17.15329    17.15329     0.00000     0.00000     0.00000
  Kinetic   621.25420   621.21849   622.02089     0.03790    -0.84042     0.61389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47166     8.71024     9.02143     1.36153     1.15923     0.67660
  in kB       2.66010     2.73501     2.83272     0.42752     0.36400     0.21245
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.91 kB
  Total+kin.     4.770       5.185       4.775       0.498       0.449       0.426


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82860678 eV

  energy  without entropy=     -460.57921108  energy(sigma->0) =     -460.70390893
 
 d Force = 0.3685056E-01[ 0.175E-01, 0.562E-01]  d Energy = 0.3685672E-01-0.616E-05
 d Force = 0.6581442E-01[ 0.248E-01, 0.107E+00]  d Ewald  = 0.6581568E-01-0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2236


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.828607  see above
  kinetic energy EKIN   =        10.350594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.59 K)
  nose potential ES     =       -10.881326
  nose kinetic   EPS    =         0.001868
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357472 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3788: real time    0.5888
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        805.59        796.45

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.7170: real time    6.1408


--------------------------------------- Iteration   3361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3681: real time    1.3684
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5437: real time    1.5840

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.3235236E-01  (-0.7416457E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0616220 magnetization 

  free energy =  -0.460860959138E+03  energy without entropy=  -0.460611323911E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0842: real time    1.0846
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2724: real time    1.2931

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3797908E-05  (-0.3777048E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0616088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7033
  0.7033

  free energy =  -0.460860962936E+03  energy without entropy=  -0.460611323225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8443: real time    0.8452
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9695: real time    0.9864

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3518835E-08  (-0.7843159E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0616088 magnetization 

  free energy =  -0.460860962940E+03  energy without entropy=  -0.460611327493E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1270: real time    0.1270
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.82221  -625.72486  -623.06160     0.46561     1.91575    -1.37406
  Hartree     2.46037     5.81239     7.93340    -0.35517    -0.12013    -0.86374
  E(xc)    -439.51430  -439.53963  -439.55901     0.00307     0.01371     0.00181
  Local      27.85587    20.65467    15.50707     1.15161     0.06556     2.32074
  n-local   376.99675   376.99675   376.99675     0.00000     0.00000     0.00000
  augment    17.15245    17.15245    17.15245     0.00000     0.00000     0.00000
  Kinetic   621.26591   621.22907   621.93142     0.05437    -0.82823     0.58392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48336     8.66935     8.98901     1.31949     1.04666     0.66866
  in kB       2.66377     2.72217     2.82254     0.41432     0.32865     0.20996
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     4.772       5.180       4.760       0.489       0.420       0.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86096294 eV

  energy  without entropy=     -460.61132749  energy(sigma->0) =     -460.73614522
 
 d Force = 0.3235697E-01[ 0.129E-01, 0.518E-01]  d Energy = 0.3235616E-01 0.805E-06
 d Force = 0.5505431E-01[ 0.139E-01, 0.962E-01]  d Ewald  = 0.5505485E-01-0.538E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.860963  see above
  kinetic energy EKIN   =        10.341830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.32 K)
  nose potential ES     =       -10.842939
  nose kinetic   EPS    =         0.004610
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357462 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5871
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        804.61        796.64

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.7714: real time    6.2384


--------------------------------------- Iteration   3362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.3507: real time    1.3509
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0610: real time    0.0613
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5281: real time    1.5673

 eigenvalue-minimisations  :   740
 total energy-change (2. order) :-0.2769401E-01  (-0.6782643E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0615396 magnetization 

  free energy =  -0.460888656943E+03  energy without entropy=  -0.460638790021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0875: real time    1.0880
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2639: real time    1.2963

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3645295E-05  (-0.3630797E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0615290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  0.6294

  free energy =  -0.460888660589E+03  energy without entropy=  -0.460638798169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8326: real time    0.8328
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9584: real time    0.9735

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.8183179E-08  (-0.7523962E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0615290 magnetization 

  free energy =  -0.460888660597E+03  energy without entropy=  -0.460638794932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3358
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.89217  -625.75034  -623.00964     0.41846     1.82738    -1.37230
  Hartree     2.43839     5.77586     7.98101    -0.35337    -0.09561    -0.84728
  E(xc)    -439.51053  -439.53434  -439.55114     0.00223     0.01281     0.00360
  Local      27.95421    20.65418    15.45209     1.13154    -0.00551     2.32441
  n-local   376.99643   376.99643   376.99643     0.00000     0.00000     0.00000
  augment    17.15180    17.15180    17.15180     0.00000     0.00000     0.00000
  Kinetic   621.27784   621.23923   621.85535     0.07145    -0.81193     0.55242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50450     8.62133     8.96441     1.27032     0.92713     0.66085
  in kB       2.67041     2.70709     2.81482     0.39888     0.29112     0.20751
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.89 kB
  Total+kin.     4.774       5.165       4.744       0.478       0.389       0.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88866060 eV

  energy  without entropy=     -460.63879493  energy(sigma->0) =     -460.76372776
 
 d Force = 0.2767517E-01[ 0.830E-02, 0.470E-01]  d Energy = 0.2769766E-01-0.225E-04
 d Force = 0.4348415E-01[ 0.228E-02, 0.847E-01]  d Ewald  = 0.4348349E-01 0.662E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.888661  see above
  kinetic energy EKIN   =        10.310519
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.34 K)
  nose potential ES     =       -10.787628
  nose kinetic   EPS    =         0.008439
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357330 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5538
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        803.79        795.82

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.7260: real time    6.1025


--------------------------------------- Iteration   3363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3245: real time    1.3247
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5004: real time    1.5416

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.2291535E-01  (-0.6216512E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0614838 magnetization 

  free energy =  -0.460911575943E+03  energy without entropy=  -0.460661484143E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0745: real time    1.0748
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3321970E-05  (-0.3286760E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0614825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.460911579265E+03  energy without entropy=  -0.460661482860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8638: real time    0.8639
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9906: real time    1.0055

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.5685706E-08  (-0.7141442E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0614825 magnetization 

  free energy =  -0.460911579259E+03  energy without entropy=  -0.460661486796E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3336: real time    0.3337
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.94654  -625.78234  -622.95473     0.36415     1.72815    -1.37089
  Hartree     2.42067     5.74035     8.03045    -0.35095    -0.06983    -0.83107
  E(xc)    -439.50799  -439.53127  -439.54454     0.00134     0.01195     0.00538
  Local      28.04135    20.65264    15.38632     1.11140    -0.07721     2.33028
  n-local   377.00366   377.00366   377.00366     0.00000     0.00000     0.00000
  augment    17.15144    17.15144    17.15144     0.00000     0.00000     0.00000
  Kinetic   621.28988   621.24884   621.79343     0.08901    -0.79156     0.51966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54099     8.57183     8.95454     1.21495     0.80149     0.65337
  in kB       2.68187     2.69155     2.81172     0.38149     0.25167     0.20516
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.88 kB
  Total+kin.     4.777       5.144       4.729       0.465       0.354       0.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91157926 eV

  energy  without entropy=     -460.66148680  energy(sigma->0) =     -460.78653303
 
 d Force = 0.2292186E-01[ 0.357E-02, 0.423E-01]  d Energy = 0.2291866E-01 0.320E-05
 d Force = 0.3147285E-01[-0.963E-02, 0.726E-01]  d Ewald  = 0.3147137E-01 0.148E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.911579  see above
  kinetic energy EKIN   =        10.257640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.70 K)
  nose potential ES     =       -10.716165
  nose kinetic   EPS    =         0.013070
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357033 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.5872
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        803.87        795.74

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.7415: real time    6.1239


--------------------------------------- Iteration   3364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5128: real time    1.5130
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6885: real time    1.7289

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1828274E-01  (-0.6146455E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614703 magnetization 

  free energy =  -0.460929862008E+03  energy without entropy=  -0.460679532665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0741: real time    1.0744
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4641071E-05  (-0.4616290E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6421
  0.6421

  free energy =  -0.460929866649E+03  energy without entropy=  -0.460679541364E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1082
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8652: real time    0.8654
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9895: real time    1.0035

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.8487859E-08  (-0.9850987E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614718 magnetization 

  free energy =  -0.460929866657E+03  energy without entropy=  -0.460679537808E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1247: real time    0.1248
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -629.98549  -625.82127  -622.89624     0.30355     1.61887    -1.36912
  Hartree     2.40940     5.70436     8.08177    -0.34791    -0.04291    -0.81492
  E(xc)    -439.50625  -439.53047  -439.53923     0.00046     0.01107     0.00716
  Local      28.11442    20.65246    15.30949     1.09136    -0.14934     2.33742
  n-local   377.01710   377.01710   377.01710     0.00000     0.00000     0.00000
  augment    17.15135    17.15135    17.15135     0.00000     0.00000     0.00000
  Kinetic   621.30181   621.25863   621.74499     0.10670    -0.76726     0.48596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59085     8.52066     8.95773     1.15415     0.67043     0.64650
  in kB       2.69752     2.67548     2.81272     0.36240     0.21051     0.20300
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.87 kB
  Total+kin.     4.780       5.116       4.715       0.450       0.318       0.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92986666 eV

  energy  without entropy=     -460.67953781  energy(sigma->0) =     -460.80470223
 
 d Force = 0.1827897E-01[-0.900E-03, 0.375E-01]  d Energy = 0.1828740E-01-0.843E-05
 d Force = 0.1938136E-01[-0.215E-01, 0.603E-01]  d Ewald  = 0.1937974E-01 0.162E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.929867  see above
  kinetic energy EKIN   =        10.184999
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.44 K)
  nose potential ES     =       -10.629854
  nose kinetic   EPS    =         0.018101
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356621 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3809: real time    0.5783
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        804.57        796.29

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9522: real time    6.3773


--------------------------------------- Iteration   3365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1272
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5331: real time    1.5334
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7089: real time    1.7553

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1393695E-01  (-0.6165716E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614926 magnetization 

  free energy =  -0.460943803597E+03  energy without entropy=  -0.460693224012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1241
    SETDIJ:  cpu time    0.0280: real time    0.0282
     EDDAV:  cpu time    1.0635: real time    1.0637
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2553: real time    1.2846

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5578740E-05  (-0.5563644E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.6610

  free energy =  -0.460943809176E+03  energy without entropy=  -0.460693225102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8825: real time    0.8835
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0064: real time    1.0255

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.4417689E-07  (-0.1006873E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0614970 magnetization 

  free energy =  -0.460943809220E+03  energy without entropy=  -0.460693228474E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1261: real time    0.1261
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.00933  -625.86748  -622.83372     0.23758     1.50047    -1.36624
  Hartree     2.40283     5.66900     8.13542    -0.34423    -0.01493    -0.79893
  E(xc)    -439.50500  -439.53122  -439.53541    -0.00031     0.01010     0.00897
  Local      28.17489    20.65326    15.22110     1.07158    -0.22162     2.34518
  n-local   377.04068   377.04068   377.04068     0.00000     0.00000     0.00000
  augment    17.15156    17.15156    17.15156     0.00000     0.00000     0.00000
  Kinetic   621.31345   621.26868   621.70973     0.12437    -0.73918     0.45152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65758     8.47299     8.97786     1.08899     0.53483     0.64050
  in kB       2.71848     2.66051     2.81904     0.34194     0.16794     0.20112
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.86 kB
  Total+kin.     4.785       5.082       4.704       0.433       0.279       0.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94380922 eV

  energy  without entropy=     -460.69322847  energy(sigma->0) =     -460.81851885
 
 d Force = 0.1394698E-01[-0.506E-02, 0.330E-01]  d Energy = 0.1394256E-01 0.441E-05
 d Force = 0.7543894E-02[-0.330E-01, 0.481E-01]  d Ewald  = 0.7541602E-02 0.229E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.2097


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.943809  see above
  kinetic energy EKIN   =        10.095156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.65 K)
  nose potential ES     =       -10.530488
  nose kinetic   EPS    =         0.023057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356084 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3748: real time    0.5752
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        804.88        796.60

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.9548: real time    6.3702


--------------------------------------- Iteration   3366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.5128: real time    1.5130
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6882: real time    1.7295

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.9986373E-02  (-0.6969942E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0615545 magnetization 

  free energy =  -0.460953795549E+03  energy without entropy=  -0.460702935482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0473: real time    1.0476
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2367: real time    1.2522

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4294223E-05  (-0.4276787E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0615595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  0.6565

  free energy =  -0.460953799843E+03  energy without entropy=  -0.460702943064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8444: real time    0.8446
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9695: real time    0.9847

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2009529E-08  (-0.8652403E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0615595 magnetization 

  free energy =  -0.460953799841E+03  energy without entropy=  -0.460702939954E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0681
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3366: real time    0.3367
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2935: real time    0.2937
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -630.01856  -625.92128  -622.76694     0.16720     1.37391    -1.36152
  Hartree     2.40282     5.63273     8.19089    -0.33995     0.01399    -0.78292
  E(xc)    -439.50411  -439.53259  -439.53334    -0.00089     0.00903     0.01081
  Local      28.22041    20.65738    15.12203     1.05229    -0.29380     2.35263
  n-local   377.06406   377.06406   377.06406     0.00000     0.00000     0.00000
  augment    17.15208    17.15208    17.15208     0.00000     0.00000     0.00000
  Kinetic   621.32444   621.27982   621.68632     0.14165    -0.70753     0.41651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72966     8.42069     9.00360     1.02030     0.39560     0.63551
  in kB       2.74111     2.64409     2.82713     0.32038     0.12422     0.19955
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.84 kB
  Total+kin.     4.789       5.043       4.692       0.415       0.238       0.375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95379984 eV

  energy  without entropy=     -460.70293995  energy(sigma->0) =     -460.82836990
 
 d Force = 0.9997075E-02[-0.880E-02, 0.288E-01]  d Energy = 0.9990621E-02 0.645E-05
 d Force =-0.3751357E-02[-0.439E-01, 0.364E-01]  d Ewald  =-0.3753474E-02 0.212E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1458: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.953800  see above
  kinetic energy EKIN   =         9.991180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.42 K)
  nose potential ES     =       -10.420281
  nose kinetic   EPS    =         0.027451
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355451 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.5829
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.06 KBytes
  max/ min on nodes  :        804.06        797.38

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.8913: real time    6.2603


--------------------------------------- Iteration   3367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1268
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5010: real time    1.5012
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6776: real time    1.7232

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.6575243E-02  (-0.6319559E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0616485 magnetization 

  free energy =  -0.460960375086E+03  energy without entropy=  -0.460709206381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1114
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0863: real time    1.0865
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.2925

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4696436E-05  (-0.4683395E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0616552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5976
  0.5976

  free energy =  -0.460960379782E+03  energy without entropy=  -0.460709204988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1148
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    0.8456: real time    0.8458
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9717: real time    0.9887

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.1948547E-07  (-0.9707173E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0616552 magnetization 

  free energy =  -0.460960379801E+03  energy without entropy=  -0.460709209061E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.01379  -625.98290  -622.69584     0.09333     1.24025    -1.35425
  Hartree     2.40741     5.59658     8.24884    -0.33507     0.04370    -0.76695
  E(xc)    -439.50354  -439.53386  -439.53328    -0.00126     0.00791     0.01266
  Local      28.25279    20.66458    15.01206     1.03358    -0.36551     2.35912
  n-local   377.09380   377.09380   377.09380     0.00000     0.00000     0.00000
  augment    17.15288    17.15288    17.15288     0.00000     0.00000     0.00000
  Kinetic   621.33478   621.29183   621.67410     0.15846    -0.67256     0.38111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.81284     8.37141     9.04106     0.94904     0.25378     0.63168
  in kB       2.76723     2.62862     2.83889     0.29800     0.07969     0.19835
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.83 kB
  Total+kin.     4.795       5.000       4.682       0.396       0.195       0.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96037980 eV

  energy  without entropy=     -460.70920906  energy(sigma->0) =     -460.83479443
 
 d Force = 0.6579030E-02[-0.119E-01, 0.251E-01]  d Energy = 0.6579961E-02-0.930E-06
 d Force =-0.1423794E-01[-0.539E-01, 0.254E-01]  d Ewald  =-0.1424009E-01 0.215E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.960380  see above
  kinetic energy EKIN   =         9.876587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.86 K)
  nose potential ES     =       -10.301800
  nose kinetic   EPS    =         0.030840
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354753 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3812: real time    0.6030
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.34 KBytes
  max/ min on nodes  :        804.26        797.23

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.9131: real time    6.3096


--------------------------------------- Iteration   3368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1230
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5681: real time    1.5686
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7456: real time    1.7886

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3823369E-02  (-0.7110028E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617706 magnetization 

  free energy =  -0.460964203151E+03  energy without entropy=  -0.460712680727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0647: real time    1.0652
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2545: real time    1.2753

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9919626E-05  (-0.9913458E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330

  free energy =  -0.460964213071E+03  energy without entropy=  -0.460712692998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1134
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9672: real time    0.9679
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0866: real time    1.1100

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.8610186E-07  (-0.1785511E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617747 magnetization 

  free energy =  -0.460964213157E+03  energy without entropy=  -0.460712689669E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1259: real time    0.1259
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.99573  -626.05254  -622.62055     0.01690     1.10053    -1.34377
  Hartree     2.41849     5.55905     8.30874    -0.32969     0.07403    -0.75079
  E(xc)    -439.50338  -439.53483  -439.53534    -0.00149     0.00679     0.01446
  Local      28.26983    20.67725    14.89242     1.01568    -0.43646     2.36370
  n-local   377.12670   377.12670   377.12670     0.00000     0.00000     0.00000
  augment    17.15387    17.15387    17.15387     0.00000     0.00000     0.00000
  Kinetic   621.34395   621.30518   621.67144     0.17447    -0.63455     0.34544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.90223     8.32319     9.08579     0.87587     0.11034     0.62903
  in kB       2.79529     2.61348     2.85293     0.27502     0.03465     0.19751
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.81 kB
  Total+kin.     4.802       4.954       4.674       0.375       0.151       0.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96421316 eV

  energy  without entropy=     -460.71268967  energy(sigma->0) =     -460.83845141
 
 d Force = 0.3819563E-02[-0.144E-01, 0.220E-01]  d Energy = 0.3833355E-02-0.138E-04
 d Force =-0.2371354E-01[-0.629E-01, 0.154E-01]  d Ewald  =-0.2371494E-01 0.140E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1443: real time    0.2134


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.964213  see above
  kinetic energy EKIN   =         9.755187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.09 K)
  nose potential ES     =       -10.177871
  nose kinetic   EPS    =         0.032878
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354020 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6064
    FEWALD:  cpu time    0.0242: real time    0.0246

 real space projection operators:
  total allocation   :       6404.02 KBytes
  max/ min on nodes  :        803.75        796.84

    ORTHCH:  cpu time    0.1029: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0835: real time    6.5166


--------------------------------------- Iteration   3369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1233
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5711: real time    1.5716
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7471: real time    1.7901

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1737354E-02  (-0.7196318E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619024 magnetization 

  free energy =  -0.460965950425E+03  energy without entropy=  -0.460714029834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.0738: real time    1.0743
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2883

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8875230E-05  (-0.8885954E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757

  free energy =  -0.460965959300E+03  energy without entropy=  -0.460714035922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9769: real time    0.9774
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1014: real time    1.1248

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8932921E-07  (-0.1455026E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619116 magnetization 

  free energy =  -0.460965959389E+03  energy without entropy=  -0.460714038321E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2942: real time    0.2943
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.96517  -626.13031  -622.54132    -0.06122     0.95584    -1.32950
  Hartree     2.43365     5.52123     8.37079    -0.32369     0.10489    -0.73449
  E(xc)    -439.50380  -439.53581  -439.53938    -0.00164     0.00571     0.01617
  Local      28.27393    20.69512    14.76356     0.99851    -0.50641     2.36579
  n-local   377.16175   377.16175   377.16175     0.00000     0.00000     0.00000
  augment    17.15500    17.15500    17.15500     0.00000     0.00000     0.00000
  Kinetic   621.35186   621.31957   621.67743     0.18956    -0.59381     0.30961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.99573     8.27506     9.13633     0.80152    -0.03378     0.62758
  in kB       2.82465     2.59836     2.86880     0.25168    -0.01061     0.19706
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.79 kB
  Total+kin.     4.809       4.905       4.668       0.354       0.106       0.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96595939 eV

  energy  without entropy=     -460.71403832  energy(sigma->0) =     -460.83999886
 
 d Force = 0.1721445E-02[-0.162E-01, 0.197E-01]  d Energy = 0.1746232E-02-0.248E-04
 d Force =-0.3202601E-01[-0.706E-01, 0.656E-02]  d Ewald  =-0.3202661E-01 0.603E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.965959  see above
  kinetic energy EKIN   =         9.630819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.22 K)
  nose potential ES     =       -10.051489
  nose kinetic   EPS    =         0.033357
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353273 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3747: real time    0.5512
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        803.32        796.33

    ORTHCH:  cpu time    0.1032: real time    0.1032
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0892: real time    6.4709


--------------------------------------- Iteration   3370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1313
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5515: real time    1.5519
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7290: real time    1.7779

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3108934E-03  (-0.7268597E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620504 magnetization 

  free energy =  -0.460966270193E+03  energy without entropy=  -0.460713895238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0633: real time    1.0638
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2734

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7316630E-05  (-0.7298989E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  0.6141

  free energy =  -0.460966277510E+03  energy without entropy=  -0.460713905415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1445
    SETDIJ:  cpu time    0.0261: real time    0.0291
     EDDAV:  cpu time    0.8969: real time    0.8974
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0255: real time    1.0727

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4380036E-07  (-0.1393346E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620622 magnetization 

  free energy =  -0.460966277554E+03  energy without entropy=  -0.460713902506E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2134: real time    0.2134
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.92290  -626.21626  -622.45855    -0.14021     0.80724    -1.31092
  Hartree     2.45516     5.48132     8.43452    -0.31724     0.13617    -0.71787
  E(xc)    -439.50505  -439.53752  -439.54500    -0.00174     0.00470     0.01776
  Local      28.26265    20.72081    14.62690     0.98233    -0.57502     2.36454
  n-local   377.19709   377.19709   377.19709     0.00000     0.00000     0.00000
  augment    17.15624    17.15624    17.15624     0.00000     0.00000     0.00000
  Kinetic   621.35827   621.33553   621.69024     0.20341    -0.55071     0.27373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08998     8.22573     9.18995     0.72656    -0.17763     0.62724
  in kB       2.85425     2.58287     2.88564     0.22814    -0.05578     0.19695
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.78 kB
  Total+kin.     4.817       4.855       4.663       0.332       0.061       0.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96627755 eV

  energy  without entropy=     -460.71390251  energy(sigma->0) =     -460.84009003
 
 d Force = 0.3090447E-03[-0.173E-01, 0.179E-01]  d Energy = 0.3181645E-03-0.912E-05
 d Force =-0.3909088E-01[-0.771E-01,-0.108E-02]  d Ewald  =-0.3909112E-01 0.246E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.966278  see above
  kinetic energy EKIN   =         9.507262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.39 K)
  nose potential ES     =        -9.925723
  nose kinetic   EPS    =         0.032229
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352510 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5844
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        802.58        797.27

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9874: real time    6.4332


--------------------------------------- Iteration   3371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.6214: real time    1.6233
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7968: real time    1.8421

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4697570E-03  (-0.8017516E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622077 magnetization 

  free energy =  -0.460965807753E+03  energy without entropy=  -0.460712919916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1146
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0643: real time    1.0645
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2434: real time    1.2747

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1249309E-04  (-0.1251341E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7483
  0.7483

  free energy =  -0.460965820246E+03  energy without entropy=  -0.460712929993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1194
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0547: real time    1.0549
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1840: real time    1.2021

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1396443E-06  (-0.1938368E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622222 magnetization 

  free energy =  -0.460965820386E+03  energy without entropy=  -0.460712932548E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1253: real time    0.1253
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.86978  -626.31034  -622.37272    -0.21933     0.65578    -1.28759
  Hartree     2.48060     5.44056     8.50013    -0.31034     0.16759    -0.70100
  E(xc)    -439.50740  -439.54056  -439.55161    -0.00174     0.00372     0.01919
  Local      28.23842    20.75389    14.48305     0.96703    -0.64188     2.35950
  n-local   377.24328   377.24328   377.24328     0.00000     0.00000     0.00000
  augment    17.15755    17.15755    17.15755     0.00000     0.00000     0.00000
  Kinetic   621.36356   621.35239   621.70879     0.21613    -0.50553     0.23799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19475     8.18529     9.25698     0.65174    -0.32033     0.62808
  in kB       2.88715     2.57018     2.90669     0.20465    -0.10058     0.19722
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.77 kB
  Total+kin.     4.829       4.807       4.663       0.310       0.015       0.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96582039 eV

  energy  without entropy=     -460.71293255  energy(sigma->0) =     -460.83937647
 
 d Force =-0.4835848E-03[-0.179E-01, 0.169E-01]  d Energy =-0.4571680E-03-0.264E-04
 d Force =-0.4486611E-01[-0.823E-01,-0.743E-02]  d Ewald  =-0.4486545E-01-0.659E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2042


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.965820  see above
  kinetic energy EKIN   =         9.388050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.68 K)
  nose potential ES     =        -9.803622
  nose kinetic   EPS    =         0.029608
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351784 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5693
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.97 KBytes
  max/ min on nodes  :        802.46        797.23

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.2250: real time    6.6100


--------------------------------------- Iteration   3372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1239
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6210: real time    1.6212
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7974: real time    1.8411

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.7116979E-03  (-0.7566047E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623831 magnetization 

  free energy =  -0.460965108548E+03  energy without entropy=  -0.460711637154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1127
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0755: real time    1.0758
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9913847E-05  (-0.9883726E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5831
  0.5831

  free energy =  -0.460965118462E+03  energy without entropy=  -0.460711652379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1076
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9461: real time    0.9463
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0693: real time    1.0835

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6241544E-07  (-0.1650683E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0623981 magnetization 

  free energy =  -0.460965118524E+03  energy without entropy=  -0.460711649134E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0593
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1255: real time    0.1255
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -629.80666  -626.41247  -622.28438    -0.29790     0.50250    -1.25917
  Hartree     2.51182     5.39742     8.56692    -0.30307     0.19898    -0.68374
  E(xc)    -439.51097  -439.54508  -439.55855    -0.00161     0.00275     0.02048
  Local      28.19945    20.79644    14.33376     0.95263    -0.70660     2.34992
  n-local   377.28060   377.28060   377.28060     0.00000     0.00000     0.00000
  augment    17.15898    17.15898    17.15898     0.00000     0.00000     0.00000
  Kinetic   621.36732   621.37096   621.73141     0.22729    -0.45860     0.20263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28905     8.13536     9.31726     0.57735    -0.46098     0.63012
  in kB       2.91676     2.55450     2.92562     0.18129    -0.14475     0.19786
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.75 kB
  Total+kin.     4.839       4.757       4.663       0.288      -0.032       0.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96511852 eV

  energy  without entropy=     -460.71164913  energy(sigma->0) =     -460.83838383
 
 d Force =-0.7092060E-03[-0.179E-01, 0.164E-01]  d Energy =-0.7018613E-03-0.734E-05
 d Force =-0.4933612E-01[-0.862E-01,-0.125E-01]  d Ewald  =-0.4933444E-01-0.168E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.965119  see above
  kinetic energy EKIN   =         9.276405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.21 K)
  nose potential ES     =        -9.688128
  nose kinetic   EPS    =         0.025759
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351083 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3811: real time    0.5819
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        803.67        796.60

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1228: real time    6.5154


--------------------------------------- Iteration   3373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1216
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5929: real time    1.5931
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.7684: real time    1.8144

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2985789E-03  (-0.6894579E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625706 magnetization 

  free energy =  -0.460964819883E+03  energy without entropy=  -0.460710699991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1084
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0852: real time    1.0856
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2729: real time    1.2841

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9637639E-05  (-0.9638788E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.460964829521E+03  energy without entropy=  -0.460710705757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1099
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9547: real time    0.9549
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0819: real time    1.0942

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9267296E-07  (-0.1564632E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0625803 magnetization 

  free energy =  -0.460964829613E+03  energy without entropy=  -0.460710708178E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.73438  -626.52247  -622.19411    -0.37533     0.34837    -1.22544
  Hartree     2.54639     5.35300     8.63512    -0.29541     0.23013    -0.66619
  E(xc)    -439.51581  -439.55070  -439.56530    -0.00136     0.00179     0.02168
  Local      28.14827    20.84786    14.17970     0.93898    -0.76880     2.33553
  n-local   377.32512   377.32512   377.32512     0.00000     0.00000     0.00000
  augment    17.16044    17.16044    17.16044     0.00000     0.00000     0.00000
  Kinetic   621.36975   621.39074   621.75686     0.23703    -0.41022     0.16781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.38829     8.09249     9.38633     0.50392    -0.59872     0.63339
  in kB       2.94792     2.54104     2.94730     0.15823    -0.18800     0.19888
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.74 kB
  Total+kin.     4.853       4.710       4.668       0.265      -0.077       0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96482961 eV

  energy  without entropy=     -460.71070818  energy(sigma->0) =     -460.83776890
 
 d Force =-0.3026522E-03[-0.172E-01, 0.166E-01]  d Energy =-0.2889110E-03-0.137E-04
 d Force =-0.5255040E-01[-0.889E-01,-0.162E-01]  d Ewald  =-0.5254764E-01-0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2068


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.964830  see above
  kinetic energy EKIN   =         9.175315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.07 K)
  nose potential ES     =        -9.581996
  nose kinetic   EPS    =         0.021060
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350451 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5701
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        802.97        796.56

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.1187: real time    6.4833


--------------------------------------- Iteration   3374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5700: real time    1.5706
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7457: real time    1.7854

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6736558E-03  (-0.6938127E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0627485 magnetization 

  free energy =  -0.460965503177E+03  energy without entropy=  -0.460710655113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1213
    SETDIJ:  cpu time    0.0281: real time    0.0283
     EDDAV:  cpu time    1.0707: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2669: real time    1.2871

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1272807E-04  (-0.1272511E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0627576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351

  free energy =  -0.460965515905E+03  energy without entropy=  -0.460710669488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1130
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0979: real time    1.0981
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2234: real time    1.2399

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1329759E-06  (-0.2246234E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0627576 magnetization 

  free energy =  -0.460965516038E+03  energy without entropy=  -0.460710667236E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.65374  -626.64009  -622.10254    -0.45110     0.19436    -1.18624
  Hartree     2.58630     5.30563     8.70421    -0.28740     0.26095    -0.64814
  E(xc)    -439.52174  -439.55678  -439.57151    -0.00103     0.00088     0.02281
  Local      28.08297    20.91014    14.02248     0.92605    -0.82813     2.31563
  n-local   377.36851   377.36851   377.36851     0.00000     0.00000     0.00000
  augment    17.16184    17.16184    17.16184     0.00000     0.00000     0.00000
  Kinetic   621.37063   621.41218   621.78331     0.24506    -0.36071     0.13383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48327     8.04993     9.45481     0.43158    -0.73265     0.63789
  in kB       2.97774     2.52767     2.96880     0.13552    -0.23005     0.20030
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.74 kB
  Total+kin.     4.868       4.665       4.676       0.242      -0.122       0.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96551604 eV

  energy  without entropy=     -460.71066724  energy(sigma->0) =     -460.83809164
 
 d Force = 0.6788458E-03[-0.160E-01, 0.173E-01]  d Energy = 0.6864242E-03-0.758E-05
 d Force =-0.5458840E-01[-0.905E-01,-0.187E-01]  d Ewald  =-0.5458476E-01-0.364E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.965516  see above
  kinetic energy EKIN   =         9.087375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.34 K)
  nose potential ES     =        -9.487720
  nose kinetic   EPS    =         0.015969
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349892 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5731
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        802.62        796.52

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.2252: real time    6.6094


--------------------------------------- Iteration   3375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1200
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5614: real time    1.5616
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7375: real time    1.7772

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2141663E-02  (-0.6258023E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0629154 magnetization 

  free energy =  -0.460967657567E+03  energy without entropy=  -0.460712007803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0852: real time    1.0856
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2771: real time    1.2961

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7932942E-05  (-0.7942773E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0629242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  0.7524

  free energy =  -0.460967665500E+03  energy without entropy=  -0.460712012363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9642: real time    0.9645
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0765: real time    1.1093

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6971823E-07  (-0.1376984E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0629242 magnetization 

  free energy =  -0.460967665570E+03  energy without entropy=  -0.460712014745E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.56551  -626.76505  -622.01027    -0.52478     0.04139    -1.14154
  Hartree     2.62885     5.25658     8.77425    -0.27924     0.29122    -0.62963
  E(xc)    -439.52838  -439.56275  -439.57706    -0.00070     0.00005     0.02390
  Local      28.00639    20.98232    13.86302     0.91386    -0.88434     2.29001
  n-local   377.40406   377.40406   377.40406     0.00000     0.00000     0.00000
  augment    17.16313    17.16313    17.16313     0.00000     0.00000     0.00000
  Kinetic   621.37041   621.43464   621.80968     0.25159    -0.31030     0.10075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56747     8.00144     9.51532     0.36072    -0.86198     0.64348
  in kB       3.00418     2.51245     2.98781     0.11327    -0.27066     0.20205
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.73 kB
  Total+kin.     4.883       4.621       4.684       0.220      -0.166       0.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96766557 eV

  energy  without entropy=     -460.71201474  energy(sigma->0) =     -460.83984016
 
 d Force = 0.2126271E-02[-0.143E-01, 0.186E-01]  d Energy = 0.2149532E-02-0.233E-04
 d Force =-0.5555748E-01[-0.910E-01,-0.201E-01]  d Ewald  =-0.5555273E-01-0.475E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.967666  see above
  kinetic energy EKIN   =         9.014722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.08 K)
  nose potential ES     =        -9.407472
  nose kinetic   EPS    =         0.010973
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349443 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5695
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        802.81        795.90

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0794: real time    6.5842


--------------------------------------- Iteration   3376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5100: real time    1.5105
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0055: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.6869: real time    1.7288

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3950482E-02  (-0.5892251E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630730 magnetization 

  free energy =  -0.460971615982E+03  energy without entropy=  -0.460715086076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0279
     EDDAV:  cpu time    1.0729: real time    1.0733
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5841521E-05  (-0.5804137E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  0.6049

  free energy =  -0.460971621823E+03  energy without entropy=  -0.460715094310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8803: real time    0.8807
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9993: real time    1.0219

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.8455572E-08  (-0.1239455E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0630801 magnetization 

  free energy =  -0.460971621832E+03  energy without entropy=  -0.460715092023E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.47040  -626.89695  -621.91791    -0.59600    -0.10965    -1.09140
  Hartree     2.67649     5.20405     8.84473    -0.27100     0.32082    -0.61053
  E(xc)    -439.53523  -439.56839  -439.58196    -0.00043    -0.00068     0.02493
  Local      27.91608    21.06630    13.70292     0.90235    -0.93712     2.25823
  n-local   377.44419   377.44419   377.44419     0.00000     0.00000     0.00000
  augment    17.16433    17.16433    17.16433     0.00000     0.00000     0.00000
  Kinetic   621.36915   621.45878   621.83424     0.25630    -0.25923     0.06887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65311     7.96081     9.57906     0.29121    -0.98587     0.65010
  in kB       3.03107     2.49969     3.00782     0.09144    -0.30956     0.20413
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.73 kB
  Total+kin.     4.903       4.583       4.697       0.198      -0.209       0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97162183 eV

  energy  without entropy=     -460.71509202  energy(sigma->0) =     -460.84335693
 
 d Force = 0.3945427E-02[-0.124E-01, 0.203E-01]  d Energy = 0.3956262E-02-0.108E-04
 d Force =-0.5557635E-01[-0.907E-01,-0.205E-01]  d Ewald  =-0.5557115E-01-0.519E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.3072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.971622  see above
  kinetic energy EKIN   =         8.959042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.35 K)
  nose potential ES     =        -9.343045
  nose kinetic   EPS    =         0.006536
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349089 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5663
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.24        796.05

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9284: real time    6.4220


--------------------------------------- Iteration   3377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1286
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5445: real time    1.5448
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7202: real time    1.7682

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5997789E-02  (-0.6572816E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632174 magnetization 

  free energy =  -0.460977619613E+03  energy without entropy=  -0.460720142735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1117
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0637: real time    1.0641
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2429: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7387076E-05  (-0.7387699E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  0.7715

  free energy =  -0.460977627000E+03  energy without entropy=  -0.460720147721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1153
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9031: real time    0.9032
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0475

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.6353912E-07  (-0.1133774E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0632273 magnetization 

  free energy =  -0.460977627063E+03  energy without entropy=  -0.460720149318E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1235: real time    0.1236
    FORCOR:  cpu time    0.2947: real time    0.2954
    FORHAR:  cpu time    0.2276: real time    0.2301
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.36910  -627.03536  -621.82602    -0.66443    -0.25794    -1.03598
  Hartree     2.72631     5.14994     8.91560    -0.26266     0.34947    -0.59097
  E(xc)    -439.54184  -439.57380  -439.58634    -0.00023    -0.00130     0.02588
  Local      27.81499    21.16028    13.54322     0.89126    -0.98607     2.22039
  n-local   377.48239   377.48239   377.48239     0.00000     0.00000     0.00000
  augment    17.16545    17.16545    17.16545     0.00000     0.00000     0.00000
  Kinetic   621.36777   621.48429   621.85584     0.25937    -0.20769     0.03834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73449     7.92169     9.63866     0.22331    -1.10353     0.65766
  in kB       3.05662     2.48741     3.02653     0.07012    -0.34651     0.20651
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.73 kB
  Total+kin.     4.925       4.549       4.711       0.176      -0.251       0.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97762706 eV

  energy  without entropy=     -460.72014932  energy(sigma->0) =     -460.84888819
 
 d Force = 0.5972740E-02[-0.103E-01, 0.223E-01]  d Energy = 0.6005231E-02-0.325E-04
 d Force =-0.5478222E-01[-0.896E-01,-0.200E-01]  d Ewald  =-0.5477630E-01-0.592E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2402


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.977627  see above
  kinetic energy EKIN   =         8.921512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.19 K)
  nose potential ES     =        -9.295813
  nose kinetic   EPS    =         0.003055
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348873 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.6154
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        803.59        796.09

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9752: real time    6.4591


--------------------------------------- Iteration   3378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1226
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5721: real time    1.5726
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7479: real time    1.7921

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.8147522E-02  (-0.6245159E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633654 magnetization 

  free energy =  -0.460985774522E+03  energy without entropy=  -0.460727282700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0288
     EDDAV:  cpu time    1.0739: real time    1.0742
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6020438E-05  (-0.5985740E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6090
  0.6090

  free energy =  -0.460985780542E+03  energy without entropy=  -0.460727289828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9640: real time    0.9643
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0817: real time    1.1109

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1255012E-07  (-0.1124250E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633728 magnetization 

  free energy =  -0.460985780555E+03  energy without entropy=  -0.460727287893E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3363: real time    0.3365
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.26225  -627.17977  -621.73512    -0.72982    -0.40267    -0.97557
  Hartree     2.78068     5.09211     8.98678    -0.25439     0.37706    -0.57085
  E(xc)    -439.54785  -439.57931  -439.59041    -0.00007    -0.00180     0.02672
  Local      27.70076    21.26653    13.38488     0.88066    -1.03101     2.17631
  n-local   377.51660   377.51660   377.51660     0.00000     0.00000     0.00000
  augment    17.16658    17.16658    17.16658     0.00000     0.00000     0.00000
  Kinetic   621.36656   621.51133   621.87341     0.26052    -0.15590     0.00945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.80959     7.88258     9.69123     0.15689    -1.21431     0.66606
  in kB       3.08021     2.47513     3.04304     0.04926    -0.38129     0.20914
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.73 kB
  Total+kin.     4.949       4.518       4.728       0.154      -0.290       0.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98578055 eV

  energy  without entropy=     -460.72728789  energy(sigma->0) =     -460.85653422
 
 d Force = 0.8149139E-02[-0.805E-02, 0.244E-01]  d Energy = 0.8153492E-02-0.435E-05
 d Force =-0.5332583E-01[-0.879E-01,-0.187E-01]  d Ewald  =-0.5331922E-01-0.661E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2297


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.985781  see above
  kinetic energy EKIN   =         8.902911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.61 K)
  nose potential ES     =        -9.266703
  nose kinetic   EPS    =         0.000824
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348750 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.6889
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        804.02        796.45

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0690: real time    6.6392


--------------------------------------- Iteration   3379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4599: real time    1.4603
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6367: real time    1.6800

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1042312E-01  (-0.6100048E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635111 magnetization 

  free energy =  -0.460996203664E+03  energy without entropy=  -0.460736640867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1080: real time    1.1082
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2959: real time    1.3147

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.4808242E-05  (-0.4812299E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.460996208472E+03  energy without entropy=  -0.460736644100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1109
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9095: real time    0.9097
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0344: real time    1.0498

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3864352E-07  (-0.9173624E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635117 magnetization 

  free energy =  -0.460996208511E+03  energy without entropy=  -0.460736644514E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.15049  -627.32964  -621.64569    -0.79196    -0.54308    -0.91053
  Hartree     2.83681     5.03259     9.05777    -0.24621     0.40339    -0.55033
  E(xc)    -439.55313  -439.58513  -439.59435     0.00007    -0.00219     0.02741
  Local      27.57646    21.38291    13.22913     0.87030    -1.07167     2.12621
  n-local   377.55719   377.55719   377.55719     0.00000     0.00000     0.00000
  augment    17.16766    17.16766    17.16766     0.00000     0.00000     0.00000
  Kinetic   621.36588   621.53949   621.88635     0.25991    -0.10402    -0.01768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.88890     7.85358     9.74656     0.09211    -1.31757     0.67507
  in kB       3.10511     2.46602     3.06042     0.02892    -0.41372     0.21197
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.74 kB
  Total+kin.     4.979       4.495       4.749       0.132      -0.328       0.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99620851 eV

  energy  without entropy=     -460.73664451  energy(sigma->0) =     -460.86642651
 
 d Force = 0.1042757E-01[-0.579E-02, 0.266E-01]  d Energy = 0.1042796E-01-0.388E-06
 d Force =-0.5134883E-01[-0.858E-01,-0.169E-01]  d Ewald  =-0.5134128E-01-0.755E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1933


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.996209  see above
  kinetic energy EKIN   =         8.903632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.63 K)
  nose potential ES     =        -9.256174
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348748 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5371
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        803.20        796.76

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9518: real time    6.2837


--------------------------------------- Iteration   3380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5497: real time    1.5500
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7251: real time    1.7625

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1264415E-01  (-0.6919116E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0636445 magnetization 

  free energy =  -0.461008852621E+03  energy without entropy=  -0.460748170749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0699: real time    1.0701
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8531165E-05  (-0.8530387E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0636444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.461008861152E+03  energy without entropy=  -0.460748179804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1213
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9028: real time    0.9031
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0208: real time    1.0532

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.6003575E-07  (-0.1395322E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0636444 magnetization 

  free energy =  -0.461008861212E+03  energy without entropy=  -0.460748178544E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1258: real time    0.1258
    FORCOR:  cpu time    0.2948: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.03441  -627.48430  -621.55812    -0.85069    -0.67843    -0.84136
  Hartree     2.89723     4.96906     9.12884    -0.23826     0.42834    -0.52924
  E(xc)    -439.55775  -439.59130  -439.59825     0.00024    -0.00251     0.02793
  Local      27.43970    21.51161    13.07627     0.86020    -1.10778     2.07005
  n-local   377.59016   377.59016   377.59016     0.00000     0.00000     0.00000
  augment    17.16872    17.16872    17.16872     0.00000     0.00000     0.00000
  Kinetic   621.36610   621.56889   621.89376     0.25729    -0.05236    -0.04278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95826     7.82135     9.78989     0.02877    -1.41274     0.68460
  in kB       3.12689     2.45590     3.07402     0.00903    -0.44360     0.21496
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.75 kB
  Total+kin.     5.010       4.475       4.769       0.111      -0.364       0.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00886121 eV

  energy  without entropy=     -460.74817854  energy(sigma->0) =     -460.87851988
 
 d Force = 0.1264589E-01[-0.362E-02, 0.289E-01]  d Energy = 0.1265270E-01-0.681E-05
 d Force =-0.4899623E-01[-0.834E-01,-0.146E-01]  d Ewald  =-0.4898867E-01-0.756E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2540


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0154

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.008861  see above
  kinetic energy EKIN   =         8.923582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.25 K)
  nose potential ES     =        -9.264207
  nose kinetic   EPS    =         0.000611
  ---------------------------------------------------
  total energy   ETOTAL =      -461.348875 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5623
    FEWALD:  cpu time    0.0234: real time    0.0333

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        803.75        795.74

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    5.9957: real time    6.5141


--------------------------------------- Iteration   3381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1543
    SETDIJ:  cpu time    0.0261: real time    0.0400
     EDDAV:  cpu time    1.5771: real time    1.5892
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7525: real time    1.8534

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1483732E-01  (-0.7616523E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637652 magnetization 

  free energy =  -0.461023698476E+03  energy without entropy=  -0.460761864173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0667: real time    1.0669
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0057: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2754

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1137843E-04  (-0.1135880E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373

  free energy =  -0.461023709855E+03  energy without entropy=  -0.460761875760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1109
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9791: real time    0.9794
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1022: real time    1.1188

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1058675E-06  (-0.1837741E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637662 magnetization 

  free energy =  -0.461023709961E+03  energy without entropy=  -0.460761875971E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0685
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.91460  -627.64309  -621.47274    -0.90586    -0.80805    -0.76862
  Hartree     2.95851     4.90437     9.19912    -0.23064     0.45172    -0.50778
  E(xc)    -439.56195  -439.59760  -439.60212     0.00049    -0.00281     0.02821
  Local      27.29446    21.64937    12.92751     0.85025    -1.13912     2.00822
  n-local   377.61906   377.61906   377.61906     0.00000     0.00000     0.00000
  augment    17.16971    17.16971    17.16971     0.00000     0.00000     0.00000
  Kinetic   621.36729   621.59925   621.89565     0.25278    -0.00105    -0.06564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02098     7.78958     9.82469    -0.03298    -1.49931     0.69439
  in kB       3.14658     2.44592     3.08495    -0.01035    -0.47078     0.21804
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.76 kB
  Total+kin.     5.043       4.460       4.791       0.090      -0.397       0.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02370996 eV

  energy  without entropy=     -460.76187597  energy(sigma->0) =     -460.89279297
 
 d Force = 0.1483268E-01[-0.141E-02, 0.311E-01]  d Energy = 0.1484875E-01-0.161E-04
 d Force =-0.4640082E-01[-0.808E-01,-0.120E-01]  d Ewald  =-0.4639307E-01-0.776E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023710  see above
  kinetic energy EKIN   =         8.962368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.46 K)
  nose potential ES     =        -9.290312
  nose kinetic   EPS    =         0.002519
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349135 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5405
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        803.75        795.86

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.1107: real time    6.7825


--------------------------------------- Iteration   3382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1214
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.5888: real time    1.5890
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7641: real time    1.8057

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1688079E-01  (-0.7835187E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0638820 magnetization 

  free energy =  -0.461040590642E+03  energy without entropy=  -0.460777584951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1063
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0643: real time    1.0645
       DOS:  cpu time    0.0024: real time    0.0042
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2656

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8967235E-05  (-0.8954400E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0638748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494

  free energy =  -0.461040599610E+03  energy without entropy=  -0.460777594555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0113: real time    1.0115
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1360: real time    1.1550

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8332017E-07  (-0.1536144E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0638748 magnetization 

  free energy =  -0.461040599693E+03  energy without entropy=  -0.460777593876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.79166  -627.80526  -621.38981    -0.95736    -0.93130    -0.69299
  Hartree     3.02388     4.83543     9.26930    -0.22350     0.47338    -0.48594
  E(xc)    -439.56600  -439.60366  -439.60590     0.00086    -0.00311     0.02822
  Local      27.13777    21.79896    12.78246     0.84053    -1.16540     1.94092
  n-local   377.64662   377.64662   377.64662     0.00000     0.00000     0.00000
  augment    17.17060    17.17060    17.17060     0.00000     0.00000     0.00000
  Kinetic   621.36967   621.63078   621.89129     0.24604     0.04961    -0.08592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07940     7.76198     9.85307    -0.09343    -1.57682     0.70429
  in kB       3.16493     2.43726     3.09386    -0.02934    -0.49512     0.22115
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.78 kB
  Total+kin.     5.079       4.450       4.814       0.070      -0.428       0.302


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04059969 eV

  energy  without entropy=     -460.77759388  energy(sigma->0) =     -460.90909678
 
 d Force = 0.1689835E-01[ 0.531E-03, 0.333E-01]  d Energy = 0.1688973E-01 0.861E-05
 d Force =-0.4371017E-01[-0.782E-01,-0.923E-02]  d Ewald  =-0.4370221E-01-0.796E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1941


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.040600  see above
  kinetic energy EKIN   =         9.019175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.22 K)
  nose potential ES     =        -9.333529
  nose kinetic   EPS    =         0.005470
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349483 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3806: real time    0.5365
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        803.67        795.62

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1427: real time    6.4711


--------------------------------------- Iteration   3383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1175
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5161: real time    1.5163
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6921: real time    1.7295

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1870964E-01  (-0.7113297E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0639771 magnetization 

  free energy =  -0.461059309245E+03  energy without entropy=  -0.460795128328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1111
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0765: real time    1.0767
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6635235E-05  (-0.6635109E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0639689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  0.7487

  free energy =  -0.461059315881E+03  energy without entropy=  -0.460795134284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1149
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time    0.8696: real time    0.8698
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9956: real time    1.0143

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.6593609E-07  (-0.1105228E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0639689 magnetization 

  free energy =  -0.461059315947E+03  energy without entropy=  -0.460795134550E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2280: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.66614  -627.97008  -621.30949    -1.00510    -1.04756    -0.61524
  Hartree     3.08962     4.76557     9.33838    -0.21686     0.49308    -0.46398
  E(xc)    -439.57004  -439.60899  -439.60950     0.00136    -0.00343     0.02798
  Local      26.97398    21.95644    12.64227     0.83089    -1.18640     1.86877
  n-local   377.67482   377.67482   377.67482     0.00000     0.00000     0.00000
  augment    17.17137    17.17137    17.17137     0.00000     0.00000     0.00000
  Kinetic   621.37351   621.66320   621.88091     0.23721     0.09945    -0.10345
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.13563     7.74084     9.87727    -0.15250    -1.64487     0.71409
  in kB       3.18258     2.43062     3.10146    -0.04789    -0.51649     0.22422
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.80 kB
  Total+kin.     5.118       4.445       4.839       0.049      -0.457       0.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05931595 eV

  energy  without entropy=     -460.79513455  energy(sigma->0) =     -460.92722525
 
 d Force = 0.1867939E-01[ 0.216E-02, 0.352E-01]  d Energy = 0.1871625E-01-0.369E-04
 d Force =-0.4102545E-01[-0.756E-01,-0.641E-02]  d Ewald  =-0.4101760E-01-0.784E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.059316  see above
  kinetic energy EKIN   =         9.092689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.51 K)
  nose potential ES     =        -9.392457
  nose kinetic   EPS    =         0.009101
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349982 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3773: real time    0.5503
    FEWALD:  cpu time    0.0255: real time    0.0256

 real space projection operators:
  total allocation   :       6403.48 KBytes
  max/ min on nodes  :        803.28        795.39

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9483: real time    6.2977


--------------------------------------- Iteration   3384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1179
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5758: real time    1.5764
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7514: real time    1.7905

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2013998E-01  (-0.8484825E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640674 magnetization 

  free energy =  -0.461079455863E+03  energy without entropy=  -0.460814110900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0635: real time    1.0637
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2536: real time    1.2721

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1201994E-04  (-0.1200787E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.461079467883E+03  energy without entropy=  -0.460814121889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9900: real time    0.9901
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1142: real time    1.1317

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1160629E-06  (-0.1814012E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640614 magnetization 

  free energy =  -0.461079467999E+03  energy without entropy=  -0.460814121873E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3361: real time    0.3363
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.53863  -628.13672  -621.23192    -1.04900    -1.15626    -0.53623
  Hartree     3.15949     4.69151     9.40736    -0.21099     0.51074    -0.44182
  E(xc)    -439.57400  -439.61317  -439.61284     0.00194    -0.00374     0.02754
  Local      26.79965    22.12466    12.50601     0.82167    -1.20197     1.79204
  n-local   377.69984   377.69984   377.69984     0.00000     0.00000     0.00000
  augment    17.17214    17.17214    17.17214     0.00000     0.00000     0.00000
  Kinetic   621.37926   621.69659   621.86453     0.22590     0.14818    -0.11790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18623     7.72334     9.89363    -0.21048    -1.70306     0.72364
  in kB       3.19847     2.42513     3.10659    -0.06609    -0.53476     0.22722
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.82 kB
  Total+kin.     5.159       4.446       4.864       0.029      -0.483       0.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07946800 eV

  energy  without entropy=     -460.81412187  energy(sigma->0) =     -460.94679494
 
 d Force = 0.2014890E-01[ 0.348E-02, 0.368E-01]  d Energy = 0.2015205E-01-0.315E-05
 d Force =-0.3844221E-01[-0.732E-01,-0.364E-02]  d Ewald  =-0.3843425E-01-0.796E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.079468  see above
  kinetic energy EKIN   =         9.181224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.26 K)
  nose potential ES     =        -9.465281
  nose kinetic   EPS    =         0.012984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350542 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5518
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.57 KBytes
  max/ min on nodes  :        803.40        796.17

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.1157: real time    6.4700


--------------------------------------- Iteration   3385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5419: real time    1.5424
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7193: real time    1.7541

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2136968E-01  (-0.7954147E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0641576 magnetization 

  free energy =  -0.461100837565E+03  energy without entropy=  -0.460834354626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1096
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0645: real time    1.0649
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5967689E-05  (-0.5944845E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0641431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.461100843533E+03  energy without entropy=  -0.460834360200E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8864: real time    0.8866
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0109: real time    1.0338

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.9913038E-08  (-0.1045368E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0641431 magnetization 

  free energy =  -0.461100843543E+03  energy without entropy=  -0.460834359878E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2260: real time    0.2261
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.40974  -628.30439  -621.15711    -1.08900    -1.25690    -0.45688
  Hartree     3.22879     4.61711     9.47474    -0.20583     0.52615    -0.41976
  E(xc)    -439.57773  -439.61591  -439.61586     0.00252    -0.00401     0.02695
  Local      26.62037    22.29902    12.37509     0.81284    -1.21194     1.71147
  n-local   377.72138   377.72138   377.72138     0.00000     0.00000     0.00000
  augment    17.17280    17.17280    17.17280     0.00000     0.00000     0.00000
  Kinetic   621.38633   621.73059   621.84269     0.21200     0.19563    -0.12894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.23071     7.70911     9.90225    -0.26747    -1.75106     0.73285
  in kB       3.21244     2.42066     3.10930    -0.08399    -0.54983     0.23011
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.85 kB
  Total+kin.     5.201       4.451       4.889       0.009      -0.506       0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10084354 eV

  energy  without entropy=     -460.83435988  energy(sigma->0) =     -460.96760171
 
 d Force = 0.2137544E-01[ 0.463E-02, 0.381E-01]  d Energy = 0.2137554E-01-0.102E-06
 d Force =-0.3604892E-01[-0.711E-01,-0.102E-02]  d Ewald  =-0.3604129E-01-0.764E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.100844  see above
  kinetic energy EKIN   =         9.282815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.41 K)
  nose potential ES     =        -9.549817
  nose kinetic   EPS    =         0.016667
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351178 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3753: real time    0.5604
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6405.62 KBytes
  max/ min on nodes  :        803.09        796.91

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.9631: real time    6.3288


--------------------------------------- Iteration   3386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1178
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.4959: real time    1.4964
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6712: real time    1.7098

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.2235270E-01  (-0.7873608E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0642215 magnetization 

  free energy =  -0.461123196232E+03  energy without entropy=  -0.460855617768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0725: real time    1.0727
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2799

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5000337E-05  (-0.5021527E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.6951

  free energy =  -0.461123201233E+03  energy without entropy=  -0.460855622188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1144
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    0.8383: real time    0.8387
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9641: real time    0.9824

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4288313E-07  (-0.9133555E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641971 magnetization 

  free energy =  -0.461123201276E+03  energy without entropy=  -0.460855622286E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0694: real time    0.0694
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.28006  -628.47221  -621.08504    -1.12505    -1.34898    -0.37818
  Hartree     3.30182     4.53856     9.54176    -0.20153     0.53921    -0.39788
  E(xc)    -439.58115  -439.61718  -439.61842     0.00302    -0.00420     0.02627
  Local      26.43228    22.48283    12.24804     0.80467    -1.21615     1.62773
  n-local   377.74173   377.74173   377.74173     0.00000     0.00000     0.00000
  augment    17.17322    17.17322    17.17322     0.00000     0.00000     0.00000
  Kinetic   621.39510   621.76514   621.81512     0.19522     0.24135    -0.13634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.27144     7.70060     9.90491    -0.32367    -1.78876     0.74159
  in kB       3.22523     2.41798     3.11014    -0.10163    -0.56167     0.23286
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.87 kB
  Total+kin.     5.245       4.460       4.914      -0.011      -0.526       0.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.12320128 eV

  energy  without entropy=     -460.85562229  energy(sigma->0) =     -460.98941178
 
 d Force = 0.2232997E-01[ 0.542E-02, 0.392E-01]  d Energy = 0.2235773E-01-0.278E-04
 d Force =-0.3392744E-01[-0.692E-01, 0.136E-02]  d Ewald  =-0.3392000E-01-0.743E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.123201  see above
  kinetic energy EKIN   =         9.395130
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.90 K)
  nose potential ES     =        -9.643556
  nose kinetic   EPS    =         0.019722
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351906 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3753: real time    0.6168
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6404.53 KBytes
  max/ min on nodes  :        803.32        796.95

    ORTHCH:  cpu time    0.1006: real time    0.1006
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.8641: real time    6.2928


--------------------------------------- Iteration   3387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1230
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6065: real time    1.6070
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0612: real time    0.0616
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7837: real time    1.8326

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2285411E-01  (-0.9780446E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0642421 magnetization 

  free energy =  -0.461146055345E+03  energy without entropy=  -0.460877439366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1167
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.2755

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1304661E-04  (-0.1302449E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0642318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.461146068392E+03  energy without entropy=  -0.460877453284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9531: real time    0.9534
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0796: real time    1.0952

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1176818E-06  (-0.1973386E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0642318 magnetization 

  free energy =  -0.461146068509E+03  energy without entropy=  -0.460877452324E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3376: real time    0.3379
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.15024  -628.63934  -621.01563    -1.15713    -1.43211    -0.30119
  Hartree     3.37397     4.46020     9.60708    -0.19818     0.54969    -0.37632
  E(xc)    -439.58429  -439.61718  -439.62041     0.00342    -0.00435     0.02546
  Local      26.24095    22.67098    12.12580     0.79738    -1.21444     1.54160
  n-local   377.75476   377.75476   377.75476     0.00000     0.00000     0.00000
  augment    17.17348    17.17348    17.17348     0.00000     0.00000     0.00000
  Kinetic   621.40510   621.80012   621.78316     0.17547     0.28521    -0.13991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30224     7.69153     9.89676    -0.37904    -1.81600     0.74964
  in kB       3.23490     2.41514     3.10758    -0.11902    -0.57022     0.23539
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.90 kB
  Total+kin.     5.288       4.472       4.938      -0.031      -0.544       0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14606851 eV

  energy  without entropy=     -460.87745232  energy(sigma->0) =     -461.01176042
 
 d Force = 0.2287945E-01[ 0.575E-02, 0.400E-01]  d Energy = 0.2286723E-01 0.122E-04
 d Force =-0.3210837E-01[-0.677E-01, 0.347E-02]  d Ewald  =-0.3210141E-01-0.697E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.146069  see above
  kinetic energy EKIN   =         9.515368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.64 K)
  nose potential ES     =        -9.743727
  nose kinetic   EPS    =         0.021789
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352638 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3745: real time    0.5404
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        803.28        796.25

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.1190: real time    6.4581


--------------------------------------- Iteration   3388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5846: real time    1.5850
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.7994

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2296108E-01  (-0.9320059E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0642698 magnetization 

  free energy =  -0.461169029474E+03  energy without entropy=  -0.460899448628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1255
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2809

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7924918E-05  (-0.7916640E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0642535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  0.6774

  free energy =  -0.461169037399E+03  energy without entropy=  -0.460899455296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9194: real time    0.9196
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0437: real time    1.0601

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5493393E-07  (-0.1273311E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0642535 magnetization 

  free energy =  -0.461169037454E+03  energy without entropy=  -0.460899456443E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0695: real time    0.0695
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2964: real time    0.2966
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.02093  -628.80495  -620.94874    -1.18523    -1.50592    -0.22697
  Hartree     3.44958     4.37796     9.67192    -0.19592     0.55759    -0.35534
  E(xc)    -439.58740  -439.61643  -439.62172     0.00379    -0.00445     0.02449
  Local      26.04265    22.86703    12.00681     0.79135    -1.20690     1.45401
  n-local   377.77021   377.77021   377.77021     0.00000     0.00000     0.00000
  augment    17.17364    17.17364    17.17364     0.00000     0.00000     0.00000
  Kinetic   621.41678   621.83549   621.74697     0.15242     0.32679    -0.13937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33304     7.69145     9.88760    -0.43358    -1.83289     0.75681
  in kB       3.24457     2.41511     3.10470    -0.13615    -0.57553     0.23764
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.93 kB
  Total+kin.     5.332       4.487       4.962      -0.050      -0.559       0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16903745 eV

  energy  without entropy=     -460.89945644  energy(sigma->0) =     -461.03424695
 
 d Force = 0.2296810E-01[ 0.560E-02, 0.403E-01]  d Energy = 0.2296894E-01-0.841E-06
 d Force =-0.3061346E-01[-0.665E-01, 0.527E-02]  d Ewald  =-0.3060635E-01-0.711E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.169037  see above
  kinetic energy EKIN   =         9.640366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.52 K)
  nose potential ES     =        -9.847363
  nose kinetic   EPS    =         0.022623
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353411 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5344
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.79        796.13

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0342: real time    6.3933


--------------------------------------- Iteration   3389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5512: real time    1.5522
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7265: real time    1.7653

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2257732E-01  (-0.1015073E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0642867 magnetization 

  free energy =  -0.461191614722E+03  energy without entropy=  -0.460921152147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1131
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0717: real time    1.0721
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7109751E-05  (-0.7071318E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0642717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6169
  0.6169

  free energy =  -0.461191621831E+03  energy without entropy=  -0.460921159566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1085
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9499: real time    0.9508
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0715: real time    1.0885

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4540789E-07  (-0.1466593E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0642717 magnetization 

  free energy =  -0.461191621877E+03  energy without entropy=  -0.460921158951E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2146: real time    0.2146
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1255: real time    0.1255
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.89279  -628.96818  -620.88419    -1.20934    -1.57013    -0.15662
  Hartree     3.52382     4.29641     9.73457    -0.19478     0.56267    -0.33514
  E(xc)    -439.59055  -439.61552  -439.62231     0.00424    -0.00452     0.02334
  Local      25.84335    23.06560    11.89228     0.78681    -1.19342     1.36590
  n-local   377.78086   377.78086   377.78086     0.00000     0.00000     0.00000
  augment    17.17376    17.17376    17.17376     0.00000     0.00000     0.00000
  Kinetic   621.42938   621.87119   621.70807     0.12601     0.36595    -0.13450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.35634     7.69263     9.87155    -0.48705    -1.83944     0.76298
  in kB       3.25188     2.41548     3.09966    -0.15293    -0.57758     0.23957
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.95 kB
  Total+kin.     5.375       4.504       4.984      -0.070      -0.570       0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19162188 eV

  energy  without entropy=     -460.92115895  energy(sigma->0) =     -461.05639041
 
 d Force = 0.2258091E-01[ 0.500E-02, 0.402E-01]  d Energy = 0.2258442E-01-0.351E-05
 d Force =-0.2945699E-01[-0.656E-01, 0.674E-02]  d Ewald  =-0.2945041E-01-0.658E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.191622  see above
  kinetic energy EKIN   =         9.766695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.45 K)
  nose potential ES     =        -9.951379
  nose kinetic   EPS    =         0.022116
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354190 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.5639
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        803.59        796.17

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0521: real time    6.4127


--------------------------------------- Iteration   3390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5822: real time    1.5826
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7583: real time    1.7947

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2180901E-01  (-0.1343490E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0643096 magnetization 

  free energy =  -0.461213430841E+03  energy without entropy=  -0.460942181197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0636: real time    1.0638
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2732

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1293163E-04  (-0.1295517E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0642853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  0.7640

  free energy =  -0.461213443772E+03  energy without entropy=  -0.460942192570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9653: real time    0.9655
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0918: real time    1.1070

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1305798E-06  (-0.1927956E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0642853 magnetization 

  free energy =  -0.461213443903E+03  energy without entropy=  -0.460942194258E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.76652  -629.12826  -620.82177    -1.22951    -1.62453    -0.09122
  Hartree     3.60135     4.21136     9.79670    -0.19494     0.56509    -0.31588
  E(xc)    -439.59365  -439.61500  -439.62216     0.00489    -0.00455     0.02203
  Local      25.63895    23.27043    11.78007     0.78434    -1.17430     1.27823
  n-local   377.78726   377.78726   377.78726     0.00000     0.00000     0.00000
  augment    17.17385    17.17385    17.17385     0.00000     0.00000     0.00000
  Kinetic   621.44361   621.90693   621.66674     0.09567     0.40224    -0.12508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.37336     7.69509     9.84919    -0.53954    -1.83604     0.76809
  in kB       3.25723     2.41625     3.09264    -0.16942    -0.57652     0.24118
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.98 kB
  Total+kin.     5.416       4.522       5.004      -0.090      -0.580       0.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21344390 eV

  energy  without entropy=     -460.94219426  energy(sigma->0) =     -461.07781908
 
 d Force = 0.2180053E-01[ 0.405E-02, 0.396E-01]  d Energy = 0.2182203E-01-0.215E-04
 d Force =-0.2861715E-01[-0.651E-01, 0.787E-02]  d Ewald  =-0.2861068E-01-0.648E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1939


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.213444  see above
  kinetic energy EKIN   =         9.890814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.30 K)
  nose potential ES     =       -10.052659
  nose kinetic   EPS    =         0.020319
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354970 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5474
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.59        796.33

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0885: real time    6.4274


--------------------------------------- Iteration   3391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5750: real time    1.5752
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7510: real time    1.7891

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2067089E-01  (-0.1244933E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0643155 magnetization 

  free energy =  -0.461234114661E+03  energy without entropy=  -0.460962178222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2705

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8824165E-05  (-0.8800938E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0642958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.6640

  free energy =  -0.461234123485E+03  energy without entropy=  -0.460962189971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1128
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9172: real time    0.9174
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0438: real time    1.0599

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6083383E-07  (-0.1429030E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0642958 magnetization 

  free energy =  -0.461234123546E+03  energy without entropy=  -0.460962188264E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.64280  -629.28443  -620.76127    -1.24579    -1.66898    -0.03183
  Hartree     3.67678     4.12793     9.85617    -0.19629     0.56462    -0.29779
  E(xc)    -439.59630  -439.61517  -439.62130     0.00575    -0.00458     0.02063
  Local      25.43602    23.47570    11.67174     0.78411    -1.14958     1.19205
  n-local   377.79151   377.79151   377.79151     0.00000     0.00000     0.00000
  augment    17.17394    17.17394    17.17394     0.00000     0.00000     0.00000
  Kinetic   621.45840   621.94227   621.62469     0.06145     0.43561    -0.11089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.38605     7.70025     9.82398    -0.59077    -1.82292     0.77217
  in kB       3.26122     2.41787     3.08472    -0.18550    -0.57240     0.24246
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.01 kB
  Total+kin.     5.455       4.540       5.022      -0.110      -0.586       0.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23412355 eV

  energy  without entropy=     -460.96218826  energy(sigma->0) =     -461.09815591
 
 d Force = 0.2067846E-01[ 0.275E-02, 0.386E-01]  d Energy = 0.2067964E-01-0.118E-05
 d Force =-0.2805406E-01[-0.648E-01, 0.872E-02]  d Ewald  =-0.2804768E-01-0.638E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.234124  see above
  kinetic energy EKIN   =        10.009138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.98 K)
  nose potential ES     =       -10.148139
  nose kinetic   EPS    =         0.017434
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355692 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5534
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6402.50 KBytes
  max/ min on nodes  :        804.06        796.02

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0291: real time    6.3893


--------------------------------------- Iteration   3392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1186
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5742: real time    1.5744
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7501: real time    1.7899

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1922690E-01  (-0.1159710E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0643240 magnetization 

  free energy =  -0.461253350382E+03  energy without entropy=  -0.460980837493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0602: real time    1.0605
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2658

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8395065E-05  (-0.8387028E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0643017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.461253358777E+03  energy without entropy=  -0.460980844098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9240: real time    0.9242
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0474: real time    1.0658

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7224389E-07  (-0.1398965E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0643017 magnetization 

  free energy =  -0.461253358849E+03  energy without entropy=  -0.460980846195E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.52233  -629.43600  -620.70249    -1.25827    -1.70345     0.02054
  Hartree     3.75489     4.04116     9.91498    -0.19898     0.56124    -0.28106
  E(xc)    -439.59820  -439.61616  -439.61980     0.00678    -0.00461     0.01912
  Local      25.23032    23.68599    11.56492     0.78664    -1.11939     1.10837
  n-local   377.80222   377.80222   377.80222     0.00000     0.00000     0.00000
  augment    17.17402    17.17402    17.17402     0.00000     0.00000     0.00000
  Kinetic   621.47442   621.97687   621.58193     0.02304     0.46568    -0.09178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40386     7.71660     9.80429    -0.64078    -1.80053     0.77519
  in kB       3.26681     2.42301     3.07854    -0.20121    -0.56537     0.24341
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.03 kB
  Total+kin.     5.493       4.560       5.040      -0.129      -0.590       0.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25335885 eV

  energy  without entropy=     -460.98084619  energy(sigma->0) =     -461.11710252
 
 d Force = 0.1922101E-01[ 0.113E-02, 0.373E-01]  d Energy = 0.1923530E-01-0.143E-04
 d Force =-0.2769728E-01[-0.647E-01, 0.932E-02]  d Ewald  =-0.2769109E-01-0.618E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.253359  see above
  kinetic energy EKIN   =        10.118095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.36 K)
  nose potential ES     =       -10.234902
  nose kinetic   EPS    =         0.013798
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356368 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5476
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.48        796.02

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0396: real time    6.3841


--------------------------------------- Iteration   3393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5867: real time    1.5869
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7624: real time    1.8016

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1743396E-01  (-0.1342317E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0643262 magnetization 

  free energy =  -0.461270792738E+03  energy without entropy=  -0.460997811414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0507: real time    1.0511
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2344: real time    1.2558

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1503897E-04  (-0.1505005E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0643112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7119
  0.7119

  free energy =  -0.461270807777E+03  energy without entropy=  -0.460997829213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9755: real time    0.9757
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1016: real time    1.1154

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1631274E-06  (-0.2138773E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0643112 magnetization 

  free energy =  -0.461270807940E+03  energy without entropy=  -0.460997827384E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.40573  -629.58235  -620.64526    -1.26708    -1.72799     0.06501
  Hartree     3.83085     3.95633     9.97067    -0.20308     0.55490    -0.26589
  E(xc)    -439.59931  -439.61781  -439.61779     0.00787    -0.00465     0.01746
  Local      25.02789    23.89531    11.46164     0.79239    -1.08402     1.02817
  n-local   377.80538   377.80538   377.80538     0.00000     0.00000     0.00000
  augment    17.17413    17.17413    17.17413     0.00000     0.00000     0.00000
  Kinetic   621.49082   622.01037   621.54019    -0.01954     0.49254    -0.06759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41253     7.72987     9.77747    -0.68944    -1.76922     0.77717
  in kB       3.26953     2.42717     3.07012    -0.21649    -0.55553     0.24403
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.05 kB
  Total+kin.     5.526       4.576       5.054      -0.149      -0.591       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27080794 eV

  energy  without entropy=     -460.99782738  energy(sigma->0) =     -461.13431766
 
 d Force = 0.1744587E-01[-0.807E-03, 0.357E-01]  d Energy = 0.1744909E-01-0.322E-05
 d Force =-0.2747604E-01[-0.647E-01, 0.975E-02]  d Ewald  =-0.2747005E-01-0.599E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2384


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.270808  see above
  kinetic energy EKIN   =        10.214269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.35 K)
  nose potential ES     =       -10.310260
  nose kinetic   EPS    =         0.009845
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356953 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3763: real time    0.5352
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        802.89        795.86

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.0834: real time    6.4702


--------------------------------------- Iteration   3394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1245
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5905: real time    1.5908
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7663: real time    1.8114

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1548680E-01  (-0.1276384E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0643403 magnetization 

  free energy =  -0.461286294581E+03  energy without entropy=  -0.461012959111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0681: real time    1.0683
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2564: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1170335E-04  (-0.1167631E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0643182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5941
  0.5941

  free energy =  -0.461286306285E+03  energy without entropy=  -0.461012967003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0270: real time    1.0272
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1507: real time    1.1678

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7369226E-07  (-0.1953658E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0643182 magnetization 

  free energy =  -0.461286306358E+03  energy without entropy=  -0.461012970535E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.29364  -629.72298  -620.58943    -1.27240    -1.74276     0.10077
  Hartree     3.90919     3.86860    10.02516    -0.20854     0.54572    -0.25250
  E(xc)    -439.60005  -439.61989  -439.61538     0.00897    -0.00464     0.01559
  Local      24.82466    24.10823    11.35970     0.80171    -1.04390     0.95246
  n-local   377.80366   377.80366   377.80366     0.00000     0.00000     0.00000
  augment    17.17422    17.17422    17.17422     0.00000     0.00000     0.00000
  Kinetic   621.50842   622.04233   621.49925    -0.06641     0.51587    -0.03818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41497     7.74269     9.74570    -0.73667    -1.72971     0.77814
  in kB       3.27030     2.43120     3.06014    -0.23131    -0.54313     0.24433
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.07 kB
  Total+kin.     5.554       4.590       5.062      -0.169      -0.589       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28630636 eV

  energy  without entropy=     -461.01297054  energy(sigma->0) =     -461.14963845
 
 d Force = 0.1547702E-01[-0.283E-02, 0.338E-01]  d Energy = 0.1549842E-01-0.214E-04
 d Force =-0.2729382E-01[-0.647E-01, 0.101E-01]  d Ewald  =-0.2728790E-01-0.592E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.286306  see above
  kinetic energy EKIN   =        10.294629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.85 K)
  nose potential ES     =       -10.371839
  nose kinetic   EPS    =         0.006057
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357459 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3744: real time    0.5368
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        803.48        795.23

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1516: real time    6.5012


--------------------------------------- Iteration   3395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5690: real time    1.5693
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7451: real time    1.7824

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1335893E-01  (-0.1318302E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0643344 magnetization 

  free energy =  -0.461299665219E+03  energy without entropy=  -0.461026082497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0688: real time    1.0690
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2569: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1055011E-04  (-0.1052914E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0643212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.461299675769E+03  energy without entropy=  -0.461026095649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1092
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0041: real time    1.0044
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1273: real time    1.1429

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.9696168E-07  (-0.1852035E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0643212 magnetization 

  free energy =  -0.461299675866E+03  energy without entropy=  -0.461026093590E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.18661  -629.85747  -620.53494    -1.27443    -1.74802     0.12716
  Hartree     3.98541     3.78268    10.07627    -0.21544     0.53367    -0.24100
  E(xc)    -439.60089  -439.62203  -439.61262     0.01007    -0.00458     0.01351
  Local      24.62642    24.31945    11.26095     0.81499    -0.99939     0.88208
  n-local   377.80704   377.80704   377.80704     0.00000     0.00000     0.00000
  augment    17.17428    17.17428    17.17428     0.00000     0.00000     0.00000
  Kinetic   621.52590   622.07225   621.46085    -0.11737     0.53584    -0.00361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42006     7.76469     9.72032    -0.78218    -1.68247     0.77814
  in kB       3.27190     2.43811     3.05218    -0.24560    -0.52830     0.24433
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.08 kB
  Total+kin.     5.579       4.604       5.070      -0.188      -0.585       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29967587 eV

  energy  without entropy=     -461.02609359  energy(sigma->0) =     -461.16288473
 
 d Force = 0.1337285E-01[-0.504E-02, 0.318E-01]  d Energy = 0.1336951E-01 0.335E-05
 d Force =-0.2704040E-01[-0.645E-01, 0.104E-01]  d Ewald  =-0.2703395E-01-0.645E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.299676  see above
  kinetic energy EKIN   =        10.356603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.77 K)
  nose potential ES     =       -10.417659
  nose kinetic   EPS    =         0.002903
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357829 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3740: real time    0.5631
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        804.41        796.21

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1076: real time    6.4724


--------------------------------------- Iteration   3396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5690: real time    1.5696
       DOS:  cpu time    0.0023: real time    0.0038
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7445: real time    1.7842

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1116566E-01  (-0.1333058E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0643264 magnetization 

  free energy =  -0.461310841431E+03  energy without entropy=  -0.461037121551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0679: real time    1.0684
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2526: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1746251E-04  (-0.1746801E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0643163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  0.7180

  free energy =  -0.461310858894E+03  energy without entropy=  -0.461037136773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1016: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0314: real time    1.0318
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1611: real time    1.1733

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1800836E-06  (-0.2700654E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0643163 magnetization 

  free energy =  -0.461310859074E+03  energy without entropy=  -0.461037139955E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3334: real time    0.3335
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.08513  -629.98551  -620.48179    -1.27343    -1.74412     0.14371
  Hartree     4.06325     3.69484    10.12540    -0.22368     0.51891    -0.23164
  E(xc)    -439.60223  -439.62391  -439.60959     0.01125    -0.00441     0.01126
  Local      24.42986    24.53253    11.16394     0.83240    -0.95101     0.81806
  n-local   377.81730   377.81730   377.81730     0.00000     0.00000     0.00000
  augment    17.17425    17.17425    17.17425     0.00000     0.00000     0.00000
  Kinetic   621.54410   622.09940   621.42461    -0.17244     0.55220     0.03590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42992     7.79740     9.70263    -0.82590    -1.62844     0.77729
  in kB       3.27499     2.44838     3.04662    -0.25933    -0.51133     0.24407
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.10 kB
  Total+kin.     5.601       4.616       5.076      -0.208      -0.578       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31085907 eV

  energy  without entropy=     -461.03713995  energy(sigma->0) =     -461.17399951
 
 d Force = 0.1114614E-01[-0.732E-02, 0.296E-01]  d Energy = 0.1118321E-01-0.371E-04
 d Force =-0.2660136E-01[-0.641E-01, 0.109E-01]  d Ewald  =-0.2659469E-01-0.667E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.310859  see above
  kinetic energy EKIN   =        10.398147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.06 K)
  nose potential ES     =       -10.446190
  nose kinetic   EPS    =         0.000789
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358114 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3757: real time    0.5596
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        806.09        796.17

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1491: real time    6.5239


--------------------------------------- Iteration   3397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5858: real time    1.5861
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7615: real time    1.8008

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8946366E-02  (-0.1244359E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643099 magnetization 

  free energy =  -0.461319805260E+03  energy without entropy=  -0.461046045709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0560: real time    1.0563
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2481: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1299549E-04  (-0.1299388E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6917
  0.6917

  free energy =  -0.461319818255E+03  energy without entropy=  -0.461046063162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0933: real time    1.0940
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.2199: real time    1.2381

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1386516E-06  (-0.2123122E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0643048 magnetization 

  free energy =  -0.461319818394E+03  energy without entropy=  -0.461046059672E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2940: real time    0.2941
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.98961  -630.10689  -620.43009    -1.26969    -1.73152     0.15007
  Hartree     4.13858     3.60941    10.17025    -0.23314     0.50144    -0.22456
  E(xc)    -439.60400  -439.62531  -439.60647     0.01255    -0.00412     0.00894
  Local      24.24010    24.74272    11.07101     0.85396    -0.89921     0.76110
  n-local   377.82436   377.82436   377.82436     0.00000     0.00000     0.00000
  augment    17.17416    17.17416    17.17416     0.00000     0.00000     0.00000
  Kinetic   621.56190   622.12325   621.39193    -0.23100     0.56519     0.08022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.43401     7.83021     9.68366    -0.86733    -1.56822     0.77578
  in kB       3.27627     2.45868     3.04067    -0.27234    -0.49242     0.24359
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.11 kB
  Total+kin.     5.616       4.625       5.078      -0.227      -0.569       0.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31981839 eV

  energy  without entropy=     -461.04605967  energy(sigma->0) =     -461.18293903
 
 d Force = 0.8942370E-02[-0.950E-02, 0.274E-01]  d Energy = 0.8959320E-02-0.170E-04
 d Force =-0.2584721E-01[-0.633E-01, 0.116E-01]  d Ewald  =-0.2584075E-01-0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.319818  see above
  kinetic energy EKIN   =        10.417978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.68 K)
  nose potential ES     =       -10.456409
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358248 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3735: real time    0.5858
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6399.77 KBytes
  max/ min on nodes  :        805.70        795.86

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.2267: real time    6.6176


--------------------------------------- Iteration   3398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5585: real time    1.5588
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7339: real time    1.7750

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6791587E-02  (-0.1153150E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642920 magnetization 

  free energy =  -0.461326609842E+03  energy without entropy=  -0.461052906051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0488: real time    1.0491
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2396: real time    1.2606

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8452263E-05  (-0.8404757E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757

  free energy =  -0.461326618295E+03  energy without entropy=  -0.461052907603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1074
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9560: real time    0.9563
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0786: real time    1.0925

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.2868774E-07  (-0.1791070E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642842 magnetization 

  free energy =  -0.461326618323E+03  energy without entropy=  -0.461052913030E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.90037  -630.22152  -620.38005    -1.26353    -1.71076     0.14612
  Hartree     4.21512     3.52203    10.21276    -0.24368     0.48142    -0.21973
  E(xc)    -439.60598  -439.62623  -439.60350     0.01400    -0.00373     0.00662
  Local      24.05346    24.95450    10.98062     0.87955    -0.84447     0.71170
  n-local   377.81755   377.81755   377.81755     0.00000     0.00000     0.00000
  augment    17.17401    17.17401    17.17401     0.00000     0.00000     0.00000
  Kinetic   621.58061   622.14302   621.36187    -0.29256     0.57459     0.12891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42290     7.85188     9.65178    -0.90622    -1.50295     0.77363
  in kB       3.27279     2.46548     3.03065    -0.28455    -0.47193     0.24292
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.11 kB
  Total+kin.     5.621       4.626       5.071      -0.246      -0.558       0.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32661832 eV

  energy  without entropy=     -461.05291303  energy(sigma->0) =     -461.18976568
 
 d Force = 0.6789821E-02[-0.117E-01, 0.253E-01]  d Energy = 0.6799929E-02-0.101E-04
 d Force =-0.2465837E-01[-0.620E-01, 0.127E-01]  d Ewald  =-0.2465191E-01-0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.326618  see above
  kinetic energy EKIN   =        10.415527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.60 K)
  nose potential ES     =       -10.447826
  nose kinetic   EPS    =         0.000677
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358240 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5664
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        805.74        796.13

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0466: real time    6.4164


--------------------------------------- Iteration   3399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5864: real time    1.5867
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7624: real time    1.8012

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4668739E-02  (-0.1219867E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0642608 magnetization 

  free energy =  -0.461331287033E+03  energy without entropy=  -0.461057715208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1253803E-04  (-0.1252662E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0642617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  0.7200

  free energy =  -0.461331299571E+03  energy without entropy=  -0.461057732580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9339: real time    0.9345
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0562: real time    1.0836

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.1137114E-06  (-0.2058659E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0642617 magnetization 

  free energy =  -0.461331299685E+03  energy without entropy=  -0.461057729626E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3336: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.81762  -630.32942  -620.33198    -1.25530    -1.68245     0.13191
  Hartree     4.28963     3.43642    10.25021    -0.25541     0.45884    -0.21713
  E(xc)    -439.60781  -439.62673  -439.60099     0.01555    -0.00334     0.00438
  Local      23.87366    25.16396    10.89588     0.90928    -0.78715     0.67019
  n-local   377.81809   377.81809   377.81809     0.00000     0.00000     0.00000
  augment    17.17386    17.17386    17.17386     0.00000     0.00000     0.00000
  Kinetic   621.59989   622.15775   621.33567    -0.35636     0.58080     0.18162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41819     7.88243     9.62924    -0.94224    -1.43330     0.77097
  in kB       3.27131     2.47508     3.02358    -0.29586    -0.45005     0.24208
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.10 kB
  Total+kin.     5.622       4.624       5.063      -0.264      -0.545       0.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33129969 eV

  energy  without entropy=     -461.05772963  energy(sigma->0) =     -461.19451466
 
 d Force = 0.4694305E-02[-0.137E-01, 0.231E-01]  d Energy = 0.4681362E-02 0.129E-04
 d Force =-0.2291683E-01[-0.601E-01, 0.143E-01]  d Ewald  =-0.2291019E-01-0.664E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.331300  see above
  kinetic energy EKIN   =        10.390944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.84 K)
  nose potential ES     =       -10.420501
  nose kinetic   EPS    =         0.002782
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358074 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.5495
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.59 KBytes
  max/ min on nodes  :        805.86        796.29

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0682: real time    6.4294


--------------------------------------- Iteration   3400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5710: real time    1.5715
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7466: real time    1.7839

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2767183E-02  (-0.1108520E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642390 magnetization 

  free energy =  -0.461334066755E+03  energy without entropy=  -0.461060706946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0380: real time    1.0384
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2272: real time    1.2474

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6857420E-05  (-0.6818128E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399

  free energy =  -0.461334073612E+03  energy without entropy=  -0.461060706602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9407: real time    0.9409
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0682: real time    1.0859

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1646185E-09  (-0.1294923E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642368 magnetization 

  free energy =  -0.461334073612E+03  energy without entropy=  -0.461060712028E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.74146  -630.43072  -620.28631    -1.24538    -1.64732     0.10766
  Hartree     4.36453     3.34992    10.28424    -0.26809     0.43420    -0.21685
  E(xc)    -439.60948  -439.62702  -439.59911     0.01712    -0.00302     0.00224
  Local      23.69810    25.37395    10.81589     0.94273    -0.72813     0.63699
  n-local   377.81578   377.81578   377.81578     0.00000     0.00000     0.00000
  augment    17.17368    17.17368    17.17368     0.00000     0.00000     0.00000
  Kinetic   621.62093   622.16685   621.31218    -0.42168     0.58388     0.23771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.41059     7.91094     9.60485    -0.97530    -1.36039     0.76776
  in kB       3.26892     2.48403     3.01592    -0.30624    -0.42716     0.24108
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.10 kB
  Total+kin.     5.618       4.618       5.050      -0.281      -0.531       0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33407361 eV

  energy  without entropy=     -461.06071203  energy(sigma->0) =     -461.19739282
 
 d Force = 0.2742079E-02[-0.156E-01, 0.211E-01]  d Energy = 0.2773927E-02-0.318E-04
 d Force =-0.2053654E-01[-0.575E-01, 0.164E-01]  d Ewald  =-0.2052988E-01-0.666E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.334074  see above
  kinetic energy EKIN   =        10.345173
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.42 K)
  nose potential ES     =       -10.375041
  nose kinetic   EPS    =         0.006117
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357825 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.5630
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        806.60        797.19

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0225: real time    6.3942


--------------------------------------- Iteration   3401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4836: real time    1.4838
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6596: real time    1.6979

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1115545E-02  (-0.1023612E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642058 magnetization 

  free energy =  -0.461335189157E+03  energy without entropy=  -0.461062095428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1129
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5337448E-05  (-0.5300986E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685

  free energy =  -0.461335194495E+03  energy without entropy=  -0.461062106215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8624: real time    0.8626
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9746: real time    1.0025

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.7685230E-09  (-0.1154537E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0642087 magnetization 

  free energy =  -0.461335194496E+03  energy without entropy=  -0.461062102330E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.67191  -630.52564  -620.24353    -1.23414    -1.60611     0.07378
  Hartree     4.43794     3.26472    10.31263    -0.28159     0.40749    -0.21880
  E(xc)    -439.61100  -439.62719  -439.59783     0.01862    -0.00283     0.00021
  Local      23.52897    25.58239    10.74347     0.97958    -0.66775     0.61218
  n-local   377.81827   377.81827   377.81827     0.00000     0.00000     0.00000
  augment    17.17347    17.17347    17.17347     0.00000     0.00000     0.00000
  Kinetic   621.64333   622.16900   621.29237    -0.48760     0.58417     0.29665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.40758     7.94352     9.58736    -1.00513    -1.28503     0.76401
  in kB       3.26798     2.49426     3.01043    -0.31561    -0.40350     0.23990
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.08 kB
  Total+kin.     5.610       4.609       5.035      -0.298      -0.514       0.311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33519450 eV

  energy  without entropy=     -461.06210233  energy(sigma->0) =     -461.19864841
 
 d Force = 0.1089936E-02[-0.171E-01, 0.193E-01]  d Energy = 0.1120884E-02-0.309E-04
 d Force =-0.1742828E-01[-0.541E-01, 0.192E-01]  d Ewald  =-0.1742125E-01-0.703E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.335194  see above
  kinetic energy EKIN   =        10.279971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.39 K)
  nose potential ES     =       -10.312575
  nose kinetic   EPS    =         0.010340
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357458 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5494
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6405.43 KBytes
  max/ min on nodes  :        806.60        796.68

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.8707: real time    6.2220


--------------------------------------- Iteration   3402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5873: real time    1.5879
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7636: real time    1.8025

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1817036E-03  (-0.1147888E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641713 magnetization 

  free energy =  -0.461335012791E+03  energy without entropy=  -0.461062242680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0618: real time    1.0624
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8673258E-05  (-0.8657177E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.461335021464E+03  energy without entropy=  -0.461062247916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1091
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8847: real time    0.8850
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0075: real time    1.0229

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5582979E-07  (-0.1398634E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641737 magnetization 

  free energy =  -0.461335021520E+03  energy without entropy=  -0.461062251995E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3362: real time    0.3363
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.60883  -630.61448  -620.20425    -1.22198    -1.55962     0.03082
  Hartree     4.51120     3.17916    10.33656    -0.29569     0.37903    -0.22299
  E(xc)    -439.61248  -439.62727  -439.59687     0.02010    -0.00279    -0.00174
  Local      23.36466    25.79118    10.67838     1.01924    -0.60663     0.59587
  n-local   377.81497   377.81497   377.81497     0.00000     0.00000     0.00000
  augment    17.17320    17.17320    17.17320     0.00000     0.00000     0.00000
  Kinetic   621.66802   622.16340   621.27521    -0.55320     0.58191     0.35769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39925     7.96867     9.56570    -1.03153    -1.20811     0.75966
  in kB       3.26536     2.50216     3.00363    -0.32390    -0.37934     0.23853
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.07 kB
  Total+kin.     5.596       4.594       5.016      -0.313      -0.496       0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33502152 eV

  energy  without entropy=     -461.06225199  energy(sigma->0) =     -461.19863676
 
 d Force =-0.2001783E-03[-0.183E-01, 0.179E-01]  d Energy =-0.1729753E-03-0.272E-04
 d Force =-0.1353187E-01[-0.499E-01, 0.228E-01]  d Ewald  =-0.1352498E-01-0.689E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.335022  see above
  kinetic energy EKIN   =        10.197735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.84 K)
  nose potential ES     =       -10.234710
  nose kinetic   EPS    =         0.015013
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356983 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3790: real time    0.5388
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.62 KBytes
  max/ min on nodes  :        806.37        795.90

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0016: real time    6.3478


--------------------------------------- Iteration   3403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5348: real time    1.5351
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7113: real time    1.7481

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1114486E-02  (-0.1187441E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641256 magnetization 

  free energy =  -0.461333906978E+03  energy without entropy=  -0.461061498174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0711: real time    1.0712
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6613420E-05  (-0.6589161E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  0.7114

  free energy =  -0.461333913592E+03  energy without entropy=  -0.461061510596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9844: real time    0.9846
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1098: real time    1.1266

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2734350E-07  (-0.1249837E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0641326 magnetization 

  free energy =  -0.461333913619E+03  energy without entropy=  -0.461061506532E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.55205  -630.69758  -620.16911    -1.20928    -1.50870    -0.02051
  Hartree     4.58301     3.09471    10.35402    -0.31019     0.34886    -0.22917
  E(xc)    -439.61369  -439.62715  -439.59592     0.02160    -0.00286    -0.00362
  Local      23.20640    25.99905    10.62346     1.06104    -0.54511     0.58770
  n-local   377.80540   377.80540   377.80540     0.00000     0.00000     0.00000
  augment    17.17288    17.17288    17.17288     0.00000     0.00000     0.00000
  Kinetic   621.69480   622.14899   621.26122    -0.61748     0.57744     0.42018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.38526     7.98482     9.54045    -1.05430    -1.13037     0.75458
  in kB       3.26097     2.50723     2.99570    -0.33105    -0.35494     0.23694
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.05 kB
  Total+kin.     5.577       4.573       4.993      -0.328      -0.477       0.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33391362 eV

  energy  without entropy=     -461.06150653  energy(sigma->0) =     -461.19771008
 
 d Force =-0.1126809E-02[-0.190E-01, 0.168E-01]  d Energy =-0.1107901E-02-0.189E-04
 d Force =-0.8810556E-02[-0.448E-01, 0.271E-01]  d Ewald  =-0.8803962E-02-0.659E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.333914  see above
  kinetic energy EKIN   =        10.101327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.84 K)
  nose potential ES     =       -10.143476
  nose kinetic   EPS    =         0.019648
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356414 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.5323
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6406.09 KBytes
  max/ min on nodes  :        806.64        795.20

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0628: real time    6.4039


--------------------------------------- Iteration   3404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1160
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5177: real time    1.5181
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6944: real time    1.7303

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1624661E-02  (-0.1272770E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0640771 magnetization 

  free energy =  -0.461332288930E+03  energy without entropy=  -0.461060279113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0713: real time    1.0716
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7003415E-05  (-0.6940507E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0640832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  0.6126

  free energy =  -0.461332295934E+03  energy without entropy=  -0.461060280247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1132
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8768: real time    0.8771
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0044: real time    1.0184

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1178569E-07  (-0.1453874E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0640832 magnetization 

  free energy =  -0.461332295945E+03  energy without entropy=  -0.461060285589E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3332: real time    0.3339
    STRESS:  cpu time    0.1245: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.50126  -630.77540  -620.13883    -1.19638    -1.45423    -0.07940
  Hartree     4.65444     3.01017    10.36619    -0.32498     0.31738    -0.23722
  E(xc)    -439.61417  -439.62661  -439.59470     0.02317    -0.00304    -0.00545
  Local      23.05258    26.20742    10.57861     1.10432    -0.48378     0.58741
  n-local   377.79346   377.79346   377.79346     0.00000     0.00000     0.00000
  augment    17.17251    17.17251    17.17251     0.00000     0.00000     0.00000
  Kinetic   621.72445   622.12516   621.24941    -0.67952     0.57099     0.48326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.37051     7.99521     9.51516    -1.07339    -1.05268     0.74861
  in kB       3.25634     2.51049     2.98775    -0.33704    -0.33054     0.23506
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.02 kB
  Total+kin.     5.554       4.548       4.967      -0.341      -0.457       0.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33229595 eV

  energy  without entropy=     -461.06028559  energy(sigma->0) =     -461.19629077
 
 d Force =-0.1619447E-02[-0.194E-01, 0.161E-01]  d Energy =-0.1617674E-02-0.177E-05
 d Force =-0.3250812E-02[-0.388E-01, 0.323E-01]  d Ewald  =-0.3244017E-02-0.680E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2004


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.332296  see above
  kinetic energy EKIN   =         9.994014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.51 K)
  nose potential ES     =       -10.041249
  nose kinetic   EPS    =         0.023769
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355762 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5603
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6405.94 KBytes
  max/ min on nodes  :        805.59        796.09

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9550: real time    6.3007


--------------------------------------- Iteration   3405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5857: real time    1.5859
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7617: real time    1.7996

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1680926E-02  (-0.1357639E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0640169 magnetization 

  free energy =  -0.461330615007E+03  energy without entropy=  -0.461059025734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1115
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2760

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9148108E-05  (-0.9141684E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0640215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  0.7982

  free energy =  -0.461330624156E+03  energy without entropy=  -0.461059037444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8896: real time    0.8898
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0150: real time    1.0336

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.8063580E-07  (-0.1461545E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0640215 magnetization 

  free energy =  -0.461330624236E+03  energy without entropy=  -0.461059035283E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.45609  -630.84838  -620.11416    -1.18363    -1.39707    -0.14493
  Hartree     4.72489     2.92637    10.37085    -0.33976     0.28465    -0.24699
  E(xc)    -439.61328  -439.62539  -439.59308     0.02476    -0.00329    -0.00729
  Local      22.90349    26.41561    10.54711     1.14820    -0.42291     0.59455
  n-local   377.77735   377.77735   377.77735     0.00000     0.00000     0.00000
  augment    17.17203    17.17203    17.17203     0.00000     0.00000     0.00000
  Kinetic   621.75655   622.09108   621.24017    -0.73839     0.56284     0.54611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.35345     7.99718     9.48878    -1.08882    -0.97578     0.74146
  in kB       3.25098     2.51111     2.97947    -0.34189    -0.30639     0.23282
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.00 kB
  Total+kin.     5.528       4.518       4.940      -0.353      -0.436       0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33062424 eV

  energy  without entropy=     -461.05903528  energy(sigma->0) =     -461.19482976
 
 d Force =-0.1685575E-02[-0.192E-01, 0.159E-01]  d Energy =-0.1671709E-02-0.139E-04
 d Force = 0.3128398E-02[-0.320E-01, 0.383E-01]  d Ewald  = 0.3135066E-02-0.667E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.330624  see above
  kinetic energy EKIN   =         9.879265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.94 K)
  nose potential ES     =        -9.930678
  nose kinetic   EPS    =         0.026962
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355075 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3760: real time    0.5527
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6404.61 KBytes
  max/ min on nodes  :        805.78        796.33

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0254: real time    6.3783


--------------------------------------- Iteration   3406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    1.5204: real time    1.5210
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6967: real time    1.7376

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1364445E-02  (-0.1333448E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0639405 magnetization 

  free energy =  -0.461329259711E+03  energy without entropy=  -0.461058114686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1149
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0464: real time    1.0466
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2321: real time    1.2553

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5416549E-05  (-0.5375960E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0639506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.461329265127E+03  energy without entropy=  -0.461058114262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9282: real time    0.9285
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0558: real time    1.0743

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1120952E-08  (-0.1020642E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0639506 magnetization 

  free energy =  -0.461329265128E+03  energy without entropy=  -0.461058118787E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.41608  -630.91698  -620.09585    -1.17131    -1.33810    -0.21612
  Hartree     4.79461     2.84293    10.36967    -0.35444     0.25116    -0.25826
  E(xc)    -439.61054  -439.62313  -439.59102     0.02633    -0.00357    -0.00914
  Local      22.75833    26.62407    10.52842     1.19198    -0.36318     0.60858
  n-local   377.75554   377.75554   377.75554     0.00000     0.00000     0.00000
  augment    17.17150    17.17150    17.17150     0.00000     0.00000     0.00000
  Kinetic   621.79170   622.04685   621.23247    -0.79327     0.55323     0.60790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33357     7.98928     9.45923    -1.10070    -0.90046     0.73296
  in kB       3.24474     2.50863     2.97019    -0.34562    -0.28274     0.23015
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.96 kB
  Total+kin.     5.500       4.484       4.910      -0.363      -0.415       0.282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32926513 eV

  energy  without entropy=     -461.05811879  energy(sigma->0) =     -461.19369196
 
 d Force =-0.1360970E-02[-0.187E-01, 0.160E-01]  d Energy =-0.1359108E-02-0.186E-05
 d Force = 0.1028495E-01[-0.244E-01, 0.450E-01]  d Ewald  = 0.1029146E-01-0.651E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.329265  see above
  kinetic energy EKIN   =         9.760588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.26 K)
  nose potential ES     =        -9.814592
  nose kinetic   EPS    =         0.028919
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354350 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5704
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6406.45 KBytes
  max/ min on nodes  :        806.41        796.84

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9773: real time    6.3537


--------------------------------------- Iteration   3407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5291: real time    1.5294
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7052: real time    1.7456

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.6000186E-03  (-0.1301244E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0638597 magnetization 

  free energy =  -0.461328665108E+03  energy without entropy=  -0.461057975577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0627: real time    1.0629
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2741

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6263625E-05  (-0.6237255E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0638687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.6694

  free energy =  -0.461328671372E+03  energy without entropy=  -0.461057986721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8848: real time    0.8852
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0108: real time    1.0262

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3531841E-07  (-0.1236929E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0638687 magnetization 

  free energy =  -0.461328671407E+03  energy without entropy=  -0.461057983861E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.38073  -630.98168  -620.08467    -1.15969    -1.27818    -0.29192
  Hartree     4.86366     2.76010    10.36025    -0.36880     0.21702    -0.27084
  E(xc)    -439.60588  -439.61953  -439.58864     0.02780    -0.00384    -0.01098
  Local      22.61671    26.83251    10.52599     1.23490    -0.30482     0.62881
  n-local   377.73815   377.73815   377.73815     0.00000     0.00000     0.00000
  augment    17.17090    17.17090    17.17090     0.00000     0.00000     0.00000
  Kinetic   621.82917   621.99210   621.22661    -0.84345     0.54243     0.66795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.32049     7.98106     9.43709    -1.10924    -0.82739     0.72302
  in kB       3.24063     2.50605     2.96324    -0.34830    -0.25980     0.22703
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.93 kB
  Total+kin.     5.473       4.450       4.882      -0.372      -0.394       0.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32867141 eV

  energy  without entropy=     -461.05798386  energy(sigma->0) =     -461.19332763
 
 d Force =-0.6303083E-03[-0.178E-01, 0.165E-01]  d Energy =-0.5937208E-03-0.366E-04
 d Force = 0.1815998E-01[-0.162E-01, 0.525E-01]  d Ewald  = 0.1816637E-01-0.639E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.328671  see above
  kinetic energy EKIN   =         9.641469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.56 K)
  nose potential ES     =        -9.695921
  nose kinetic   EPS    =         0.029467
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353656 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6082
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6408.28 KBytes
  max/ min on nodes  :        805.86        796.84

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9584: real time    6.3720


--------------------------------------- Iteration   3408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5784: real time    1.5787
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7536: real time    1.7958

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5311224E-03  (-0.1316104E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637657 magnetization 

  free energy =  -0.461329202494E+03  energy without entropy=  -0.461058986724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0617: real time    1.0619
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2722

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9477360E-05  (-0.9451249E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767

  free energy =  -0.461329211972E+03  energy without entropy=  -0.461058993551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9360: real time    0.9362
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0630: real time    1.0791

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.6301207E-07  (-0.1687926E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0637742 magnetization 

  free energy =  -0.461329212035E+03  energy without entropy=  -0.461058996657E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.34950  -631.04290  -620.08135    -1.14899    -1.21815    -0.37127
  Hartree     4.93212     2.67776    10.34427    -0.38263     0.18251    -0.28450
  E(xc)    -439.59972  -439.61446  -439.58609     0.02908    -0.00406    -0.01267
  Local      22.47815    27.04084    10.53932     1.27609    -0.24812     0.65450
  n-local   377.71689   377.71689   377.71689     0.00000     0.00000     0.00000
  augment    17.17020    17.17020    17.17020     0.00000     0.00000     0.00000
  Kinetic   621.86914   621.92743   621.22138    -0.88834     0.53062     0.72552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30577     7.96426     9.41311    -1.11479    -0.75721     0.71157
  in kB       3.23601     2.50077     2.95571    -0.35004    -0.23776     0.22343
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.90 kB
  Total+kin.     5.445       4.413       4.855      -0.379      -0.372       0.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32921203 eV

  energy  without entropy=     -461.05899666  energy(sigma->0) =     -461.19410435
 
 d Force = 0.5346875E-03[-0.164E-01, 0.175E-01]  d Energy = 0.5406275E-03-0.594E-05
 d Force = 0.2667636E-01[-0.727E-02, 0.606E-01]  d Ewald  = 0.2668285E-01-0.649E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.329212  see above
  kinetic energy EKIN   =         9.525287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.95 K)
  nose potential ES     =        -9.577602
  nose kinetic   EPS    =         0.028581
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352946 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.6079
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6408.20 KBytes
  max/ min on nodes  :        805.86        796.29

    ORTHCH:  cpu time    0.1033: real time    0.1033
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0513: real time    6.4690


--------------------------------------- Iteration   3409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1329
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.5908: real time    1.5911
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7671: real time    1.8201

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2098578E-02  (-0.1275233E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0636465 magnetization 

  free energy =  -0.461331310549E+03  energy without entropy=  -0.461061577483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1205
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0501: real time    1.0505
       DOS:  cpu time    0.0025: real time    0.0063
    CHARGE:  cpu time    0.0595: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2431: real time    1.2732

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8286509E-05  (-0.8245920E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0636552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.461331318836E+03  energy without entropy=  -0.461061590282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1158
    SETDIJ:  cpu time    0.0262: real time    0.0276
     EDDAV:  cpu time    0.9413: real time    0.9420
       DOS:  cpu time    0.0023: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    1.0501: real time    1.1001

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3835748E-07  (-0.1497531E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0636552 magnetization 

  free energy =  -0.461331318874E+03  energy without entropy=  -0.461061587792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3382
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2973
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.32185  -631.10106  -620.08657    -1.13938    -1.15882    -0.45311
  Hartree     4.99980     2.59637    10.31950    -0.39566     0.14761    -0.29899
  E(xc)    -439.59284  -439.60795  -439.58364     0.03014    -0.00423    -0.01415
  Local      22.34261    27.24842    10.57155     1.31473    -0.19307     0.68472
  n-local   377.68728   377.68728   377.68728     0.00000     0.00000     0.00000
  augment    17.16928    17.16928    17.16928     0.00000     0.00000     0.00000
  Kinetic   621.91061   621.85273   621.21695    -0.92752     0.51804     0.78012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28339     7.93358     9.38286    -1.11770    -0.69047     0.69859
  in kB       3.22898     2.49114     2.94621    -0.35096    -0.21681     0.21936
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.87 kB
  Total+kin.     5.416       4.373       4.826      -0.385      -0.351       0.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33131887 eV

  energy  without entropy=     -461.06158779  energy(sigma->0) =     -461.19645333
 
 d Force = 0.2070929E-02[-0.147E-01, 0.189E-01]  d Energy = 0.2106839E-02-0.359E-04
 d Force = 0.3571786E-01[ 0.212E-02, 0.693E-01]  d Ewald  = 0.3572433E-01-0.647E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.3073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0173

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.331319  see above
  kinetic energy EKIN   =         9.415142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.52 K)
  nose potential ES     =        -9.462504
  nose kinetic   EPS    =         0.026379
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352302 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5857
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6406.29 KBytes
  max/ min on nodes  :        805.08        796.33

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0415: real time    6.7221


--------------------------------------- Iteration   3410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5953: real time    1.5955
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7710: real time    1.8092

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3894812E-02  (-0.1248782E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0635034 magnetization 

  free energy =  -0.461335213648E+03  energy without entropy=  -0.461065984116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8782711E-05  (-0.8744725E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0635130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.461335222431E+03  energy without entropy=  -0.461065990554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1140
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9229: real time    0.9231
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0501: real time    1.0669

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5893207E-07  (-0.1570984E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0635130 magnetization 

  free energy =  -0.461335222490E+03  energy without entropy=  -0.461065993511E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3356: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.29720  -631.15647  -620.10096    -1.13099    -1.10095    -0.53637
  Hartree     5.06737     2.51529    10.28768    -0.40793     0.11280    -0.31404
  E(xc)    -439.58612  -439.60028  -439.58150     0.03098    -0.00437    -0.01542
  Local      22.20894    27.45561    10.62188     1.35031    -0.14012     0.71870
  n-local   377.64950   377.64950   377.64950     0.00000     0.00000     0.00000
  augment    17.16815    17.16815    17.16815     0.00000     0.00000     0.00000
  Kinetic   621.95368   621.76885   621.21253    -0.96072     0.50481     0.83103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25284     7.88916     9.34580    -1.11834    -0.62782     0.68390
  in kB       3.21939     2.47719     2.93458    -0.35116    -0.19714     0.21475
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.84 kB
  Total+kin.     5.387       4.330       4.796      -0.390      -0.331       0.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.33522249 eV

  energy  without entropy=     -461.06599351  energy(sigma->0) =     -461.20060800
 
 d Force = 0.3885739E-02[-0.128E-01, 0.205E-01]  d Energy = 0.3903615E-02-0.179E-04
 d Force = 0.4514999E-01[ 0.118E-01, 0.785E-01]  d Ewald  = 0.4515662E-01-0.663E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.335222  see above
  kinetic energy EKIN   =         9.313773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.37 K)
  nose potential ES     =        -9.353344
  nose kinetic   EPS    =         0.023102
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351692 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5451
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        805.08        796.17

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0624: real time    6.4235


--------------------------------------- Iteration   3411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6088: real time    1.6090
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7845: real time    1.8250

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.5938325E-02  (-0.1171931E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0633398 magnetization 

  free energy =  -0.461341160756E+03  energy without entropy=  -0.461072451901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0725: real time    1.0730
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9547162E-05  (-0.9521753E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0633450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158

  free energy =  -0.461341170303E+03  energy without entropy=  -0.461072464526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8862: real time    0.8863
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0083: real time    1.0290

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.7280323E-07  (-0.1618556E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0633450 magnetization 

  free energy =  -0.461341170376E+03  energy without entropy=  -0.461072462916E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3334: real time    0.3337
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.27499  -631.20943  -620.12507    -1.12390    -1.04526    -0.62004
  Hartree     5.13400     2.43561    10.24653    -0.41918     0.07812    -0.32940
  E(xc)    -439.58017  -439.59179  -439.57989     0.03161    -0.00452    -0.01652
  Local      22.07774    27.66094    10.69338     1.38218    -0.08922     0.75548
  n-local   377.60754   377.60754   377.60754     0.00000     0.00000     0.00000
  augment    17.16677    17.16677    17.16677     0.00000     0.00000     0.00000
  Kinetic   621.99740   621.67620   621.20819    -0.98779     0.49110     0.87790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.21681     7.83436     9.30596    -1.11709    -0.56978     0.66742
  in kB       3.20807     2.45999     2.92207    -0.35077    -0.17891     0.20957
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.80 kB
  Total+kin.     5.357       4.286       4.768      -0.393      -0.311       0.236


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34117038 eV

  energy  without entropy=     -461.07246292  energy(sigma->0) =     -461.20681665
 
 d Force = 0.5935335E-02[-0.106E-01, 0.224E-01]  d Energy = 0.5947886E-02-0.126E-04
 d Force = 0.5483254E-01[ 0.218E-01, 0.879E-01]  d Ewald  = 0.5483910E-01-0.656E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.341170  see above
  kinetic energy EKIN   =         9.223564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.57 K)
  nose potential ES     =        -9.252624
  nose kinetic   EPS    =         0.019085
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351145 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5825
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6405.70 KBytes
  max/ min on nodes  :        805.35        796.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0489: real time    6.4327


--------------------------------------- Iteration   3412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5976: real time    1.5979
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7741: real time    1.8135

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.8062202E-02  (-0.1112583E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631488 magnetization 

  free energy =  -0.461349232505E+03  energy without entropy=  -0.461081072817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0727: real time    1.0731
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2548: real time    1.2845

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8551249E-05  (-0.8505223E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406

  free energy =  -0.461349241056E+03  energy without entropy=  -0.461081079192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9229: real time    0.9256
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0472: real time    1.0673

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5383345E-07  (-0.1554063E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631552 magnetization 

  free energy =  -0.461349241110E+03  energy without entropy=  -0.461081081213E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.25466  -631.26010  -620.15933    -1.11818    -0.99242    -0.70311
  Hartree     5.20048     2.35675    10.19832    -0.42928     0.04401    -0.34498
  E(xc)    -439.57530  -439.58282  -439.57875     0.03203    -0.00478    -0.01750
  Local      21.94771    27.86465    10.78445     1.40976    -0.04081     0.79441
  n-local   377.57047   377.57047   377.57047     0.00000     0.00000     0.00000
  augment    17.16521    17.16521    17.16521     0.00000     0.00000     0.00000
  Kinetic   622.04244   621.57558   621.20301    -1.00873     0.47699     0.92022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18484     7.77825     9.27188    -1.11440    -0.51701     0.64903
  in kB       3.19804     2.44237     2.91137    -0.34992    -0.16234     0.20380
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.77 kB
  Total+kin.     5.332       4.245       4.744      -0.396      -0.292       0.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34924111 eV

  energy  without entropy=     -461.08108121  energy(sigma->0) =     -461.21516116
 
 d Force = 0.8059573E-02[-0.843E-02, 0.246E-01]  d Energy = 0.8070734E-02-0.112E-04
 d Force = 0.6459812E-01[ 0.317E-01, 0.975E-01]  d Ewald  = 0.6460474E-01-0.661E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.349241  see above
  kinetic energy EKIN   =         9.146417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.17 K)
  nose potential ES     =        -9.162569
  nose kinetic   EPS    =         0.014717
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350676 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5568
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.20 KBytes
  max/ min on nodes  :        805.27        795.43

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0654: real time    6.4416


--------------------------------------- Iteration   3413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5746: real time    1.5748
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7495: real time    1.7872

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1022416E-01  (-0.1054272E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0629449 magnetization 

  free energy =  -0.461359465214E+03  energy without entropy=  -0.461091881826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0592: real time    1.0595
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2467: real time    1.2640

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7847454E-05  (-0.7817591E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0629504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

  free energy =  -0.461359473061E+03  energy without entropy=  -0.461091892560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1101
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9003: real time    0.9004
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0164: real time    1.0388

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5370157E-07  (-0.1367429E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0629504 magnetization 

  free energy =  -0.461359473115E+03  energy without entropy=  -0.461091891588E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.23571  -631.30856  -620.20411    -1.11381    -0.94303    -0.78468
  Hartree     5.26636     2.27945    10.14047    -0.43797     0.01041    -0.36044
  E(xc)    -439.57138  -439.57356  -439.57781     0.03224    -0.00517    -0.01837
  Local      21.81903    28.06543    10.89830     1.43253     0.00536     0.83443
  n-local   377.52517   377.52517   377.52517     0.00000     0.00000     0.00000
  augment    17.16351    17.16351    17.16351     0.00000     0.00000     0.00000
  Kinetic   622.08807   621.46759   621.19710    -1.02370     0.46258     0.95785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.14356     7.70754     9.23114    -1.11070    -0.46985     0.62878
  in kB       3.18507     2.42017     2.89857    -0.34876    -0.14753     0.19744
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.74 kB
  Total+kin.     5.306       4.202       4.721      -0.397      -0.275       0.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35947312 eV

  energy  without entropy=     -461.09189159  energy(sigma->0) =     -461.22568235
 
 d Force = 0.1022071E-01[-0.614E-02, 0.266E-01]  d Energy = 0.1023201E-01-0.113E-04
 d Force = 0.7428976E-01[ 0.415E-01, 0.107E+00]  d Ewald  = 0.7429628E-01-0.652E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2120


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.359473  see above
  kinetic energy EKIN   =         9.083858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.23 K)
  nose potential ES     =        -9.085085
  nose kinetic   EPS    =         0.010402
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350298 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5571
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        804.61        795.47

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0013: real time    6.3740


--------------------------------------- Iteration   3414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5808: real time    1.5811
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0684
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7560: real time    1.8025

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1237097E-01  (-0.1063027E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627292 magnetization 

  free energy =  -0.461371844028E+03  energy without entropy=  -0.461104877450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1112
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0494: real time    1.0495
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2385: real time    1.2555

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7958825E-05  (-0.7920347E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  0.6575

  free energy =  -0.461371851987E+03  energy without entropy=  -0.461104884832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1141
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9538: real time    0.9540
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0684: real time    1.0964

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5467973E-07  (-0.1488925E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0627308 magnetization 

  free energy =  -0.461371852042E+03  energy without entropy=  -0.461104885994E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.21765  -631.35479  -620.25970    -1.11078    -0.89762    -0.86387
  Hartree     5.33210     2.20349    10.07542    -0.44536    -0.02230    -0.37556
  E(xc)    -439.56808  -439.56405  -439.57657     0.03228    -0.00568    -0.01911
  Local      21.69083    28.26285    11.03297     1.45032     0.04896     0.87477
  n-local   377.47521   377.47521   377.47521     0.00000     0.00000     0.00000
  augment    17.16171    17.16171    17.16171     0.00000     0.00000     0.00000
  Kinetic   622.13478   621.35336   621.18955    -1.03284     0.44798     0.99043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09741     7.62630     9.18709    -1.10639    -0.42865     0.60667
  in kB       3.17058     2.39465     2.88474    -0.34741    -0.13460     0.19049
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.71 kB
  Total+kin.     5.283       4.159       4.699      -0.398      -0.259       0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37185204 eV

  energy  without entropy=     -461.10488599  energy(sigma->0) =     -461.23836902
 
 d Force = 0.1238800E-01[-0.398E-02, 0.288E-01]  d Energy = 0.1237893E-01 0.907E-05
 d Force = 0.8375627E-01[ 0.510E-01, 0.116E+00]  d Ewald  = 0.8376290E-01-0.663E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.371852  see above
  kinetic energy EKIN   =         9.037053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.78 K)
  nose potential ES     =        -9.021715
  nose kinetic   EPS    =         0.006514
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350000 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5458
    FEWALD:  cpu time    0.0236: real time    0.0250

 real space projection operators:
  total allocation   :       6403.32 KBytes
  max/ min on nodes  :        804.02        796.72

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0489: real time    6.4105


--------------------------------------- Iteration   3415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5849: real time    1.5852
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7600: real time    1.7980

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1442295E-01  (-0.1080297E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0625013 magnetization 

  free energy =  -0.461386274933E+03  energy without entropy=  -0.461119965156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1074563E-04  (-0.1070885E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0624994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6404
  0.6404

  free energy =  -0.461386285679E+03  energy without entropy=  -0.461119976175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1098
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9522: real time    0.9525
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0758: real time    1.0914

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8416646E-07  (-0.1801538E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0624994 magnetization 

  free energy =  -0.461386285763E+03  energy without entropy=  -0.461119976445E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.20006  -631.39866  -620.32625    -1.10902    -0.85665    -0.93985
  Hartree     5.39725     2.12964    10.00081    -0.45120    -0.05417    -0.39017
  E(xc)    -439.56492  -439.55417  -439.57443     0.03219    -0.00622    -0.01970
  Local      21.56334    28.45543    11.19114     1.46269     0.09014     0.91464
  n-local   377.42208   377.42208   377.42208     0.00000     0.00000     0.00000
  augment    17.15981    17.15981    17.15981     0.00000     0.00000     0.00000
  Kinetic   622.18200   621.23365   621.18045    -1.03644     0.43329     1.01790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04801     7.53629     9.14212    -1.10178    -0.39360     0.58281
  in kB       3.15507     2.36639     2.87062    -0.34596    -0.12359     0.18300
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.69 kB
  Total+kin.     5.262       4.116       4.680      -0.398      -0.245       0.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38628576 eV

  energy  without entropy=     -461.11997644  energy(sigma->0) =     -461.25313110
 
 d Force = 0.1441670E-01[-0.195E-02, 0.308E-01]  d Energy = 0.1443372E-01-0.170E-04
 d Force = 0.9281528E-01[ 0.600E-01, 0.126E+00]  d Ewald  = 0.9282235E-01-0.708E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.386286  see above
  kinetic energy EKIN   =         9.006697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.83 K)
  nose potential ES     =        -8.973615
  nose kinetic   EPS    =         0.003370
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349833 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.5498
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        803.95        796.76

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0739: real time    6.4170


--------------------------------------- Iteration   3416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5955: real time    1.5958
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7714: real time    1.8077

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1629276E-01  (-0.1067072E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0622581 magnetization 

  free energy =  -0.461402578436E+03  energy without entropy=  -0.461136970625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0606: real time    1.0609
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2696

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9272352E-05  (-0.9242531E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0622565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843

  free energy =  -0.461402587709E+03  energy without entropy=  -0.461136980454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9402: real time    0.9404
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0649: real time    1.0838

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8105644E-07  (-0.1600441E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0622565 magnetization 

  free energy =  -0.461402587790E+03  energy without entropy=  -0.461136980875E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.18251  -631.43996  -620.40380    -1.10845    -0.82051    -1.01189
  Hartree     5.46227     2.05761     9.91929    -0.45554    -0.08484    -0.40406
  E(xc)    -439.56140  -439.54377  -439.57081     0.03205    -0.00674    -0.02015
  Local      21.43571    28.64273    11.37025     1.46959     0.12853     0.95332
  n-local   377.36401   377.36401   377.36401     0.00000     0.00000     0.00000
  augment    17.15782    17.15782    17.15782     0.00000     0.00000     0.00000
  Kinetic   622.23019   621.10958   621.16920    -1.03482     0.41865     1.04007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.99458     7.43652     9.09447    -1.09718    -0.36491     0.55729
  in kB       3.13829     2.33506     2.85566    -0.34451    -0.11458     0.17499
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.66 kB
  Total+kin.     5.243       4.074       4.664      -0.397      -0.232       0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40258779 eV

  energy  without entropy=     -461.13698087  energy(sigma->0) =     -461.26978433
 
 d Force = 0.1630052E-01[-0.598E-04, 0.327E-01]  d Energy = 0.1630203E-01-0.151E-05
 d Force = 0.1012995E+00[ 0.684E-01, 0.134E+00]  d Ewald  = 0.1013064E+00-0.694E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2745


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0305

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.402588  see above
  kinetic energy EKIN   =         8.993164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.41 K)
  nose potential ES     =        -8.941534
  nose kinetic   EPS    =         0.001198
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349760 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.6138
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        803.91        796.91

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0732: real time    6.5894


--------------------------------------- Iteration   3417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5715: real time    1.5718
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0598: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7480: real time    1.7868

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1793120E-01  (-0.1041628E-03)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0620064 magnetization 

  free energy =  -0.461420518910E+03  energy without entropy=  -0.461155662064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1092
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0729: real time    1.0733
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2782

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8063054E-05  (-0.8022161E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0620027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961

  free energy =  -0.461420526973E+03  energy without entropy=  -0.461155670263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9048: real time    0.9050
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0290: real time    1.0461

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6258233E-07  (-0.1474000E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0620027 magnetization 

  free energy =  -0.461420527036E+03  energy without entropy=  -0.461155671042E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.16468  -631.47835  -620.49229    -1.10896    -0.78953    -1.07931
  Hartree     5.52648     1.98833     9.82847    -0.45839    -0.11434    -0.41711
  E(xc)    -439.55703  -439.53273  -439.56530     0.03188    -0.00722    -0.02047
  Local      21.30844    28.82296    11.57275     1.47103     0.16423     0.99012
  n-local   377.30382   377.30382   377.30382     0.00000     0.00000     0.00000
  augment    17.15573    17.15573    17.15573     0.00000     0.00000     0.00000
  Kinetic   622.27901   620.98198   621.15584    -1.02839     0.40414     1.05711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94027     7.33024     9.04752    -1.09284    -0.34272     0.53034
  in kB       3.12124     2.30169     2.84092    -0.34315    -0.10762     0.16653
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.64 kB
  Total+kin.     5.227       4.034       4.651      -0.396      -0.221       0.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42052704 eV

  energy  without entropy=     -461.15567104  energy(sigma->0) =     -461.28809904
 
 d Force = 0.1792323E-01[ 0.147E-02, 0.344E-01]  d Energy = 0.1793925E-01-0.160E-04
 d Force = 0.1090417E+00[ 0.760E-01, 0.142E+00]  d Ewald  = 0.1090491E+00-0.745E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.420527  see above
  kinetic energy EKIN   =         8.996403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.51 K)
  nose potential ES     =        -8.925805
  nose kinetic   EPS    =         0.000121
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349808 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3789: real time    0.5525
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.47 KBytes
  max/ min on nodes  :        803.20        796.68

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0287: real time    6.3744


--------------------------------------- Iteration   3418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1182
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5704: real time    1.5706
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7458: real time    1.7836

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1916112E-01  (-0.1003533E-03)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0617480 magnetization 

  free energy =  -0.461439688095E+03  energy without entropy=  -0.461175629025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0961: real time    1.0967
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2812: real time    1.3059

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.5963660E-05  (-0.5927800E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0617426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  0.7289

  free energy =  -0.461439694059E+03  energy without entropy=  -0.461175635146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1087
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0425: real time    1.0427
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1641: real time    1.1827

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3159221E-07  (-0.1262748E-06)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0617426 magnetization 

  free energy =  -0.461439694091E+03  energy without entropy=  -0.461175634682E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -626.14628  -631.51341  -620.59154    -1.11042    -0.76396    -1.14152
  Hartree     5.59056     1.92177     9.73114    -0.45957    -0.14225    -0.42909
  E(xc)    -439.55148  -439.52112  -439.55765     0.03167    -0.00772    -0.02064
  Local      21.18050    28.99529    11.79574     1.46673     0.19683     1.02443
  n-local   377.24717   377.24717   377.24717     0.00000     0.00000     0.00000
  augment    17.15359    17.15359    17.15359     0.00000     0.00000     0.00000
  Kinetic   622.32947   620.85201   621.13966    -1.01750     0.38981     1.06893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.89204     7.22380     9.00660    -1.08909    -0.32729     0.50211
  in kB       3.10609     2.26827     2.82807    -0.34197    -0.10277     0.15766
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.62 kB
  Total+kin.     5.218       3.997       4.644      -0.395      -0.211       0.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43969409 eV

  energy  without entropy=     -461.17563468  energy(sigma->0) =     -461.30766439
 
 d Force = 0.1915463E-01[ 0.258E-02, 0.357E-01]  d Energy = 0.1916705E-01-0.124E-04
 d Force = 0.1158883E+00[ 0.826E-01, 0.149E+00]  d Ewald  = 0.1158958E+00-0.748E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2218


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.439694  see above
  kinetic energy EKIN   =         9.015936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.12 K)
  nose potential ES     =        -8.926350
  nose kinetic   EPS    =         0.000149
  ---------------------------------------------------
  total energy   ETOTAL =      -461.349959 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.6148
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        803.01        796.25

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1869: real time    6.6241


--------------------------------------- Iteration   3419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5922: real time    1.5928
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7681: real time    1.8126

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1994845E-01  (-0.1020276E-03)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0614881 magnetization 

  free energy =  -0.461459642507E+03  energy without entropy=  -0.461196424491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0711: real time    1.0712
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6352504E-05  (-0.6328827E-05)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0614810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327

  free energy =  -0.461459648860E+03  energy without entropy=  -0.461196429300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9312: real time    0.9314
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0592: real time    1.0738

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3892092E-07  (-0.1052498E-06)
 number of electron     250.0000024 magnetization 
 augmentation part        2.0614810 magnetization 

  free energy =  -0.461459648899E+03  energy without entropy=  -0.461196431193E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2160: real time    0.2161
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.12710  -631.54459  -620.70124    -1.11272    -0.74395    -1.19801
  Hartree     5.65383     1.85850     9.62495    -0.45900    -0.16870    -0.43984
  E(xc)    -439.54461  -439.50912  -439.54792     0.03139    -0.00825    -0.02070
  Local      21.05243    29.15828    12.04128     1.45680     0.22655     1.05556
  n-local   377.17989   377.17989   377.17989     0.00000     0.00000     0.00000
  augment    17.15143    17.15143    17.15143     0.00000     0.00000     0.00000
  Kinetic   622.38160   620.72021   621.12093    -1.00268     0.37560     1.07581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.83598     7.10310     8.95781    -1.08622    -0.31876     0.47283
  in kB       3.08849     2.23037     2.81275    -0.34107    -0.10009     0.14847
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.60 kB
  Total+kin.     5.208       3.960       4.637      -0.394      -0.204       0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45964890 eV

  energy  without entropy=     -461.19643119  energy(sigma->0) =     -461.32804005
 
 d Force = 0.1992358E-01[ 0.319E-02, 0.367E-01]  d Energy = 0.1995481E-01-0.312E-04
 d Force = 0.1216927E+00[ 0.880E-01, 0.155E+00]  d Ewald  = 0.1217005E+00-0.784E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2061


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.459649  see above
  kinetic energy EKIN   =         9.050919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.21 K)
  nose potential ES     =        -8.942685
  nose kinetic   EPS    =         0.001188
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350227 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.5521
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6396.56 KBytes
  max/ min on nodes  :        802.89        795.70

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0859: real time    6.4607


--------------------------------------- Iteration   3420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1217
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5292: real time    1.5295
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7057: real time    1.7463

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2024405E-01  (-0.1007440E-03)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0612277 magnetization 

  free energy =  -0.461479892910E+03  energy without entropy=  -0.461217553819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2781

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5907875E-05  (-0.5882102E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0612166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.7070

  free energy =  -0.461479898818E+03  energy without entropy=  -0.461217563420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8940: real time    0.8942
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0178: real time    1.0358

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3534069E-07  (-0.1044043E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0612166 magnetization 

  free energy =  -0.461479898853E+03  energy without entropy=  -0.461217561620E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0051: real time    0.0051
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.10699  -631.57128  -620.82099    -1.11572    -0.72962    -1.24832
  Hartree     5.71676     1.79868     9.51300    -0.45677    -0.19332    -0.44933
  E(xc)    -439.53668  -439.49708  -439.53637     0.03096    -0.00884    -0.02065
  Local      20.92353    29.31084    12.30580     1.44145     0.25297     1.08317
  n-local   377.11852   377.11852   377.11852     0.00000     0.00000     0.00000
  augment    17.14925    17.14925    17.14925     0.00000     0.00000     0.00000
  Kinetic   622.43624   620.58796   621.09896    -0.98430     0.36169     1.07792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78913     6.98541     8.91668    -1.08438    -0.31712     0.44280
  in kB       3.07378     2.19342     2.79983    -0.34050    -0.09957     0.13904
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.59 kB
  Total+kin.     5.205       3.926       4.635      -0.392      -0.198       0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.47989885 eV

  energy  without entropy=     -461.21756162  energy(sigma->0) =     -461.34873024
 
 d Force = 0.2024847E-01[ 0.342E-02, 0.371E-01]  d Energy = 0.2024995E-01-0.148E-05
 d Force = 0.1263308E+00[ 0.923E-01, 0.160E+00]  d Ewald  = 0.1263385E+00-0.768E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2500


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.479899  see above
  kinetic energy EKIN   =         9.100241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.74 K)
  nose potential ES     =        -8.973947
  nose kinetic   EPS    =         0.003047
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350558 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5855
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        803.12        796.17

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9757: real time    6.4200


--------------------------------------- Iteration   3421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1240
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5898: real time    1.5901
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7656: real time    1.8101

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1996869E-01  (-0.9740693E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0609649 magnetization 

  free energy =  -0.461499867509E+03  energy without entropy=  -0.461238443748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0725: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2576: real time    1.2810

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7795184E-05  (-0.7776894E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0609523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7204
  0.7204

  free energy =  -0.461499875304E+03  energy without entropy=  -0.461238449870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9509: real time    0.9511
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0750: real time    1.0904

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8872212E-07  (-0.1396105E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0609523 magnetization 

  free energy =  -0.461499875393E+03  energy without entropy=  -0.461238452339E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.08588  -631.59279  -620.95027    -1.11928    -0.72095    -1.29209
  Hartree     5.77867     1.74296     9.39316    -0.45283    -0.21617    -0.45737
  E(xc)    -439.52824  -439.48528  -439.52349     0.03034    -0.00946    -0.02052
  Local      20.79445    29.45137    12.59096     1.42088     0.27615     1.10668
  n-local   377.06270   377.06270   377.06270     0.00000     0.00000     0.00000
  augment    17.14704    17.14704    17.14704     0.00000     0.00000     0.00000
  Kinetic   622.49349   620.45622   621.07384    -0.96289     0.34809     1.07565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75073     6.87073     8.88245    -1.08378    -0.32234     0.41235
  in kB       3.06172     2.15741     2.78908    -0.34031    -0.10121     0.12948
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.58 kB
  Total+kin.     5.208       3.897       4.638      -0.391      -0.194       0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49987539 eV

  energy  without entropy=     -461.23845234  energy(sigma->0) =     -461.36916387
 
 d Force = 0.1998422E-01[ 0.286E-02, 0.371E-01]  d Energy = 0.1997654E-01 0.768E-05
 d Force = 0.1296700E+00[ 0.952E-01, 0.164E+00]  d Ewald  = 0.1296780E+00-0.794E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.499875  see above
  kinetic energy EKIN   =         9.162367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.67 K)
  nose potential ES     =        -9.018920
  nose kinetic   EPS    =         0.005468
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350959 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5566
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        803.32        795.94

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0890: real time    6.4485


--------------------------------------- Iteration   3422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6138: real time    1.6140
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7896: real time    1.8291

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1904743E-01  (-0.9627219E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0607064 magnetization 

  free energy =  -0.461518922736E+03  energy without entropy=  -0.461258436608E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0828: real time    1.0831
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2715: real time    1.2888

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7869578E-05  (-0.7841716E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364

  free energy =  -0.461518930606E+03  energy without entropy=  -0.461258446991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1142
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9388: real time    0.9389
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0530: real time    1.0834

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7240124E-07  (-0.1442843E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606936 magnetization 

  free energy =  -0.461518930678E+03  energy without entropy=  -0.461258445115E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.06375  -631.60837  -621.08847    -1.12327    -0.71789    -1.32902
  Hartree     5.84010     1.69140     9.26843    -0.44732    -0.23694    -0.46392
  E(xc)    -439.52008  -439.47390  -439.50989     0.02952    -0.01008    -0.02034
  Local      20.66447    29.57885    12.89307     1.39542     0.29571     1.12577
  n-local   377.00329   377.00329   377.00329     0.00000     0.00000     0.00000
  augment    17.14489    17.14489    17.14489     0.00000     0.00000     0.00000
  Kinetic   622.55427   620.32624   621.04510    -0.93879     0.33487     1.06935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.71169     6.75091     8.84493    -1.08444    -0.33432     0.38184
  in kB       3.04947     2.11978     2.77730    -0.34051    -0.10498     0.11990
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.57 kB
  Total+kin.     5.212       3.869       4.643      -0.390      -0.192       0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51893068 eV

  energy  without entropy=     -461.25844512  energy(sigma->0) =     -461.38868790
 
 d Force = 0.1905406E-01[ 0.174E-02, 0.364E-01]  d Energy = 0.1905529E-01-0.122E-05
 d Force = 0.1316373E+00[ 0.967E-01, 0.167E+00]  d Ewald  = 0.1316453E+00-0.795E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2164


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.518931  see above
  kinetic energy EKIN   =         9.235412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.94 K)
  nose potential ES     =        -9.076068
  nose kinetic   EPS    =         0.008150
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351437 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.6460
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6395.31 KBytes
  max/ min on nodes  :        802.50        795.66

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1049: real time    6.5930


--------------------------------------- Iteration   3423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1264
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5864: real time    1.5866
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7623: real time    1.8082

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1754368E-01  (-0.9603674E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0604529 magnetization 

  free energy =  -0.461536474284E+03  energy without entropy=  -0.461276943467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0719: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2905

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8300131E-05  (-0.8268972E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0604398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5839
  0.5839

  free energy =  -0.461536482584E+03  energy without entropy=  -0.461276948248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1091
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9238: real time    0.9240
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0459: real time    1.0614

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7525614E-07  (-0.1492534E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0604398 magnetization 

  free energy =  -0.461536482660E+03  energy without entropy=  -0.461276951627E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.04067  -631.61724  -621.23485    -1.12757    -0.72026    -1.35890
  Hartree     5.90021     1.64475     9.13686    -0.44020    -0.25572    -0.46885
  E(xc)    -439.51290  -439.46294  -439.49634     0.02856    -0.01067    -0.02012
  Local      20.53453    29.69157    13.21328     1.36531     0.31177     1.13999
  n-local   376.93928   376.93928   376.93928     0.00000     0.00000     0.00000
  augment    17.14279    17.14279    17.14279     0.00000     0.00000     0.00000
  Kinetic   622.61861   620.19904   621.01290    -0.91256     0.32209     1.05952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67034     6.62575     8.80242    -1.08646    -0.35280     0.35165
  in kB       3.03648     2.08048     2.76396    -0.34115    -0.11078     0.11042
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.57 kB
  Total+kin.     5.218       3.842       4.648      -0.389      -0.192       0.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53648266 eV

  energy  without entropy=     -461.27695163  energy(sigma->0) =     -461.40671714
 
 d Force = 0.1751417E-01[-0.458E-04, 0.351E-01]  d Energy = 0.1755198E-01-0.378E-04
 d Force = 0.1321643E+00[ 0.967E-01, 0.168E+00]  d Ewald  = 0.1321720E+00-0.766E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.536483  see above
  kinetic energy EKIN   =         9.317286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.48 K)
  nose potential ES     =        -9.143591
  nose kinetic   EPS    =         0.010784
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352003 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5750
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.90 KBytes
  max/ min on nodes  :        802.93        795.70

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0621: real time    6.4545


--------------------------------------- Iteration   3424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5973: real time    1.5975
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7736: real time    1.8111

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1533339E-01  (-0.9391201E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0602122 magnetization 

  free energy =  -0.461551815973E+03  energy without entropy=  -0.461293240390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0705: real time    1.0708
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1002536E-04  (-0.9995755E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0601995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.6336

  free energy =  -0.461551825999E+03  energy without entropy=  -0.461293254897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.9514: real time    0.9516
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0752: real time    1.0909

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1025955E-06  (-0.1746687E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0601995 magnetization 

  free energy =  -0.461551826101E+03  energy without entropy=  -0.461293252112E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.01677  -631.61859  -621.38861    -1.13209    -0.72785    -1.38160
  Hartree     5.95943     1.60312     9.00134    -0.43155    -0.27227    -0.47210
  E(xc)    -439.50712  -439.45224  -439.48356     0.02753    -0.01121    -0.01983
  Local      20.40412    29.78855    13.54768     1.33083     0.32399     1.14911
  n-local   376.88521   376.88521   376.88521     0.00000     0.00000     0.00000
  augment    17.14081    17.14081    17.14081     0.00000     0.00000     0.00000
  Kinetic   622.68723   620.07592   620.97707    -0.88450     0.30989     1.04654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64143     6.51130     8.76844    -1.08978    -0.37744     0.32211
  in kB       3.02740     2.04455     2.75329    -0.34219    -0.11852     0.10114
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.57 kB
  Total+kin.     5.228       3.821       4.657      -0.388      -0.193       0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55182610 eV

  energy  without entropy=     -461.29325211  energy(sigma->0) =     -461.42253911
 
 d Force = 0.1533861E-01[-0.245E-02, 0.331E-01]  d Energy = 0.1534344E-01-0.483E-05
 d Force = 0.1312099E+00[ 0.952E-01, 0.167E+00]  d Ewald  = 0.1312175E+00-0.766E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.551826  see above
  kinetic energy EKIN   =         9.405638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.23 K)
  nose potential ES     =        -9.219466
  nose kinetic   EPS    =         0.013081
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352574 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5354
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6395.51 KBytes
  max/ min on nodes  :        802.81        794.92

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0834: real time    6.4199


--------------------------------------- Iteration   3425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5916: real time    1.5919
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7672: real time    1.8067

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1254928E-01  (-0.9424836E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0599860 magnetization 

  free energy =  -0.461564375280E+03  energy without entropy=  -0.461306753321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0745: real time    1.0748
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1231251E-04  (-0.1229644E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0599734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908

  free energy =  -0.461564387593E+03  energy without entropy=  -0.461306762311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1172
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9974: real time    0.9976
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1237: real time    1.1428

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1438807E-06  (-0.2033514E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0599734 magnetization 

  free energy =  -0.461564387737E+03  energy without entropy=  -0.461306766238E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.99229  -631.61161  -621.54887    -1.13674    -0.74032    -1.39708
  Hartree     6.01696     1.56719     8.86044    -0.42131    -0.28663    -0.47359
  E(xc)    -439.50266  -439.44162  -439.47211     0.02651    -0.01167    -0.01948
  Local      20.27410    29.86838    13.89661     1.29223     0.33246     1.15282
  n-local   376.83123   376.83123   376.83123     0.00000     0.00000     0.00000
  augment    17.13897    17.13897    17.13897     0.00000     0.00000     0.00000
  Kinetic   622.76031   619.95765   620.93798    -0.85513     0.29828     1.03097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61514     6.39870     8.73275    -1.09443    -0.40788     0.29365
  in kB       3.01915     2.00919     2.74208    -0.34365    -0.12808     0.09221
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.57 kB
  Total+kin.     5.240       3.801       4.667      -0.387      -0.195       0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56438774 eV

  energy  without entropy=     -461.30676624  energy(sigma->0) =     -461.43557699
 
 d Force = 0.1255182E-01[-0.548E-02, 0.306E-01]  d Energy = 0.1256164E-01-0.981E-05
 d Force = 0.1287690E+00[ 0.922E-01, 0.165E+00]  d Ewald  = 0.1287769E+00-0.797E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.564388  see above
  kinetic energy EKIN   =         9.497932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.10 K)
  nose potential ES     =        -9.301514
  nose kinetic   EPS    =         0.014804
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353166 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5460
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6395.66 KBytes
  max/ min on nodes  :        803.32        795.66

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1464: real time    6.4896


--------------------------------------- Iteration   3426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    1.5216: real time    1.5218
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6973: real time    1.7362

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.9181097E-02  (-0.8075040E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0597814 magnetization 

  free energy =  -0.461573568689E+03  energy without entropy=  -0.461316878953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0605: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6565406E-05  (-0.6523961E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0597666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.461573575255E+03  energy without entropy=  -0.461316890452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1115
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9969: real time    0.9974
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1189: real time    1.1375

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5076754E-07  (-0.1419109E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0597666 magnetization 

  free energy =  -0.461573575306E+03  energy without entropy=  -0.461316886938E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.96747  -631.59553  -621.71464    -1.14146    -0.75731    -1.40536
  Hartree     6.07323     1.53691     8.71726    -0.40961    -0.29853    -0.47333
  E(xc)    -439.49906  -439.43107  -439.46230     0.02554    -0.01205    -0.01906
  Local      20.14390    29.93056    14.25562     1.24983     0.33682     1.15114
  n-local   376.78167   376.78167   376.78167     0.00000     0.00000     0.00000
  augment    17.13731    17.13731    17.13731     0.00000     0.00000     0.00000
  Kinetic   622.83838   619.84542   620.89560    -0.82471     0.28729     1.01317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.59647     6.29378     8.69902    -1.10041    -0.44379     0.26655
  in kB       3.01329     1.97624     2.73149    -0.34553    -0.13935     0.08370
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.57 kB
  Total+kin.     5.254       3.785       4.679      -0.387      -0.199       0.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57357531 eV

  energy  without entropy=     -461.31688694  energy(sigma->0) =     -461.44523112
 
 d Force = 0.9173876E-02[-0.911E-02, 0.275E-01]  d Energy = 0.9187569E-02-0.137E-04
 d Force = 0.1248774E+00[ 0.877E-01, 0.162E+00]  d Ewald  = 0.1248846E+00-0.723E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.573575  see above
  kinetic energy EKIN   =         9.591479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.00 K)
  nose potential ES     =        -9.387457
  nose kinetic   EPS    =         0.015787
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353765 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3789: real time    0.5581
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6395.51 KBytes
  max/ min on nodes  :        802.42        795.08

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0489: real time    6.4196


--------------------------------------- Iteration   3427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5727: real time    1.5730
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7482: real time    1.7836

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5297705E-02  (-0.8050028E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0595977 magnetization 

  free energy =  -0.461578872960E+03  energy without entropy=  -0.461323092109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6787695E-05  (-0.6771847E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0595846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  0.7688

  free energy =  -0.461578879748E+03  energy without entropy=  -0.461323094517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1110
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8806: real time    0.8808
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0044: real time    1.0214

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.5517404E-07  (-0.1180716E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0595846 magnetization 

  free energy =  -0.461578879803E+03  energy without entropy=  -0.461323098510E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.94268  -631.56966  -621.88491    -1.14621    -0.77836    -1.40657
  Hartree     6.12749     1.51285     8.57009    -0.39644    -0.30811    -0.47139
  E(xc)    -439.49567  -439.42073  -439.45412     0.02459    -0.01239    -0.01863
  Local      20.01425    29.97426    14.62511     1.20397     0.33725     1.14403
  n-local   376.73570   376.73570   376.73570     0.00000     0.00000     0.00000
  augment    17.13587    17.13587    17.13587     0.00000     0.00000     0.00000
  Kinetic   622.92177   619.73968   620.85029    -0.79373     0.27692     0.99381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58525     6.19648     8.66653    -1.10783    -0.48469     0.24125
  in kB       3.00976     1.94569     2.72129    -0.34786    -0.15219     0.07575
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.58 kB
  Total+kin.     5.270       3.772       4.690      -0.388      -0.204       0.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57887980 eV

  energy  without entropy=     -461.32309851  energy(sigma->0) =     -461.45098916
 
 d Force = 0.5292523E-02[-0.132E-01, 0.238E-01]  d Energy = 0.5304497E-02-0.120E-04
 d Force = 0.1195929E+00[ 0.819E-01, 0.157E+00]  d Ewald  = 0.1195997E+00-0.673E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.578880  see above
  kinetic energy EKIN   =         9.683567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.86 K)
  nose potential ES     =        -9.474986
  nose kinetic   EPS    =         0.015954
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354345 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5699
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        803.12        795.39

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0081: real time    6.3651


--------------------------------------- Iteration   3428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4924: real time    1.4935
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6672: real time    1.7106

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1023075E-02  (-0.7377419E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0594427 magnetization 

  free energy =  -0.461579902823E+03  energy without entropy=  -0.461324985195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0490: real time    1.0494
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2398: real time    1.2607

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4398538E-05  (-0.4380468E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0594276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  0.7479

  free energy =  -0.461579907221E+03  energy without entropy=  -0.461324996926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8326: real time    0.8330
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.9572: real time    0.9802

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1158696E-08  (-0.9448675E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0594276 magnetization 

  free energy =  -0.461579907220E+03  energy without entropy=  -0.461324991340E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0668
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.91829  -631.53341  -622.05859    -1.15100    -0.80294    -1.40090
  Hartree     6.18026     1.49493     8.42220    -0.38194    -0.31514    -0.46763
  E(xc)    -439.49199  -439.41088  -439.44734     0.02362    -0.01272    -0.01819
  Local      19.88460    29.99941    15.00011     1.15504     0.33351     1.13132
  n-local   376.70169   376.70169   376.70169     0.00000     0.00000     0.00000
  augment    17.13465    17.13465    17.13465     0.00000     0.00000     0.00000
  Kinetic   623.01072   619.64143   620.80211    -0.76247     0.26716     0.97337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.59014     6.11632     8.64333    -1.11674    -0.53013     0.21797
  in kB       3.01130     1.92052     2.71400    -0.35066    -0.16646     0.06844
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.59 kB
  Total+kin.     5.289       3.764       4.704      -0.389      -0.210       0.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57990722 eV

  energy  without entropy=     -461.32499134  energy(sigma->0) =     -461.45244928
 
 d Force = 0.1008814E-02[-0.176E-01, 0.197E-01]  d Energy = 0.1027417E-02-0.186E-04
 d Force = 0.1130238E+00[ 0.748E-01, 0.151E+00]  d Ewald  = 0.1130303E+00-0.644E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.579907  see above
  kinetic energy EKIN   =         9.771525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.60 K)
  nose potential ES     =        -9.561830
  nose kinetic   EPS    =         0.015314
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354899 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5522
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        803.05        795.70

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.8517: real time    6.2152


--------------------------------------- Iteration   3429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1310
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5695: real time    1.5699
       DOS:  cpu time    0.0025: real time    0.0038
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7450: real time    1.7973

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3581548E-02  (-0.7775525E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0593084 magnetization 

  free energy =  -0.461576325674E+03  energy without entropy=  -0.461322226637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8466277E-05  (-0.8453895E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0592975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7424
  0.7424

  free energy =  -0.461576334140E+03  energy without entropy=  -0.461322232145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1053: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9758: real time    0.9760
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1095: real time    1.1268

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9431142E-07  (-0.1562774E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0592975 magnetization 

  free energy =  -0.461576334234E+03  energy without entropy=  -0.461322236592E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.89477  -631.48627  -622.23455    -1.15584    -0.83048    -1.38863
  Hartree     6.23035     1.48365     8.27166    -0.36612    -0.31982    -0.46216
  E(xc)    -439.48795  -439.40188  -439.44167     0.02261    -0.01309    -0.01777
  Local      19.75634    30.00558    15.38094     1.10336     0.32589     1.11323
  n-local   376.66357   376.66357   376.66357     0.00000     0.00000     0.00000
  augment    17.13365    17.13365    17.13365     0.00000     0.00000     0.00000
  Kinetic   623.10514   619.55104   620.75171    -0.73148     0.25787     0.95217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.59484     6.03784     8.61383    -1.12747    -0.57963     0.19684
  in kB       3.01278     1.89588     2.70474    -0.35402    -0.18200     0.06181
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.59 kB
  Total+kin.     5.307       3.757       4.716      -0.390      -0.217       0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57633423 eV

  energy  without entropy=     -461.32223659  energy(sigma->0) =     -461.44928541
 
 d Force =-0.3594410E-02[-0.224E-01, 0.152E-01]  d Energy =-0.3572986E-02-0.214E-04
 d Force = 0.1052973E+00[ 0.667E-01, 0.144E+00]  d Ewald  = 0.1053029E+00-0.559E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.576334  see above
  kinetic energy EKIN   =         9.852785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.12 K)
  nose potential ES     =        -9.645819
  nose kinetic   EPS    =         0.013963
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355404 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3784: real time    0.5440
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        803.32        796.25

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1126: real time    6.4857


--------------------------------------- Iteration   3430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1232
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.6086: real time    1.6093
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7839: real time    1.8277

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.8384056E-02  (-0.8747861E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0592075 magnetization 

  free energy =  -0.461567950084E+03  energy without entropy=  -0.461314606035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1116
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2507: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1336893E-04  (-0.1338510E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0591943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.461567963452E+03  energy without entropy=  -0.461314625385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1127
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9953: real time    0.9955
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1101: real time    1.1378

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1481903E-06  (-0.2164712E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0591943 magnetization 

  free energy =  -0.461567963601E+03  energy without entropy=  -0.461314620912E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3347: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2968: real time    0.2970
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.87259  -631.42794  -622.41165    -1.16077    -0.86037    -1.37011
  Hartree     6.27841     1.47895     8.12247    -0.34905    -0.32194    -0.45496
  E(xc)    -439.48403  -439.39418  -439.43684     0.02154    -0.01353    -0.01737
  Local      19.62893    29.99301    15.76173     1.04916     0.31420     1.08982
  n-local   376.63403   376.63403   376.63403     0.00000     0.00000     0.00000
  augment    17.13286    17.13286    17.13286     0.00000     0.00000     0.00000
  Kinetic   623.20496   619.46929   620.69933    -0.70100     0.24902     0.93068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61110     5.97454     8.59045    -1.14013    -0.63262     0.17806
  in kB       3.01788     1.87600     2.69740    -0.35800    -0.19864     0.05591
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.60 kB
  Total+kin.     5.325       3.753       4.727      -0.393      -0.224       0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56796360 eV

  energy  without entropy=     -461.31462091  energy(sigma->0) =     -461.44129226
 
 d Force =-0.8388815E-02[-0.273E-01, 0.105E-01]  d Energy =-0.8370633E-02-0.182E-04
 d Force = 0.9658327E-01[ 0.575E-01, 0.136E+00]  d Ewald  = 0.9658815E-01-0.488E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.567964  see above
  kinetic energy EKIN   =         9.925003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.36 K)
  nose potential ES     =        -9.724946
  nose kinetic   EPS    =         0.012064
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355842 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3750: real time    0.5339
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        803.32        795.55

    ORTHCH:  cpu time    0.1005: real time    0.1006
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1324: real time    6.4858


--------------------------------------- Iteration   3431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6089: real time    1.6092
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7846: real time    1.8237

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1330819E-01  (-0.8731161E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0591314 magnetization 

  free energy =  -0.461554655265E+03  energy without entropy=  -0.461302004131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0706: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1183129E-04  (-0.1180998E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0591236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7048
  0.7048

  free energy =  -0.461554667097E+03  energy without entropy=  -0.461302010824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1129
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.1182: real time    1.1184
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2435: real time    1.2592

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1287817E-06  (-0.2068029E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0591236 magnetization 

  free energy =  -0.461554667225E+03  energy without entropy=  -0.461302016142E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.85229  -631.35823  -622.58873    -1.16584    -0.89196    -1.34576
  Hartree     6.32309     1.48123     7.97239    -0.33076    -0.32174    -0.44611
  E(xc)    -439.48109  -439.38807  -439.43276     0.02042    -0.01401    -0.01700
  Local      19.50419    29.96172    16.14299     0.99279     0.29887     1.06134
  n-local   376.61392   376.61392   376.61392     0.00000     0.00000     0.00000
  augment    17.13234    17.13234    17.13234     0.00000     0.00000     0.00000
  Kinetic   623.30977   619.39637   620.64575    -0.67157     0.24045     0.90917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63844     5.92780     8.57441    -1.15496    -0.68839     0.16164
  in kB       3.02647     1.86133     2.69236    -0.36266    -0.21615     0.05076
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.61 kB
  Total+kin.     5.344       3.753       4.740      -0.396      -0.232       0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55466723 eV

  energy  without entropy=     -461.30201614  energy(sigma->0) =     -461.42834168
 
 d Force =-0.1332881E-01[-0.324E-01, 0.573E-02]  d Energy =-0.1329638E-01-0.324E-04
 d Force = 0.8707212E-01[ 0.477E-01, 0.126E+00]  d Ewald  = 0.8707655E-01-0.442E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.554667  see above
  kinetic energy EKIN   =         9.986056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.26 K)
  nose potential ES     =        -9.797431
  nose kinetic   EPS    =         0.009826
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356217 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5352
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        802.81        795.70

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.2750: real time    6.6056


--------------------------------------- Iteration   3432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1174
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.5561: real time    1.5564
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7322: real time    1.7694

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1822380E-01  (-0.8138520E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0590957 magnetization 

  free energy =  -0.461536443300E+03  energy without entropy=  -0.461284406296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0802: real time    1.0804
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2664: real time    1.2855

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7426489E-05  (-0.7391801E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0590901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595

  free energy =  -0.461536450726E+03  energy without entropy=  -0.461284420475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1155
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9038: real time    0.9043
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0272: real time    1.0480

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5399306E-07  (-0.1481819E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0590901 magnetization 

  free energy =  -0.461536450780E+03  energy without entropy=  -0.461284415542E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2125: real time    0.2125
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83442  -631.27718  -622.76466    -1.17114    -0.92456    -1.31606
  Hartree     6.36553     1.48975     7.82524    -0.31141    -0.31902    -0.43566
  E(xc)    -439.48013  -439.38374  -439.42949     0.01930    -0.01448    -0.01668
  Local      19.38126    29.91299    16.51906     0.93454     0.27980     1.02803
  n-local   376.59106   376.59106   376.59106     0.00000     0.00000     0.00000
  augment    17.13212    17.13212    17.13212     0.00000     0.00000     0.00000
  Kinetic   623.41917   619.33295   620.59135    -0.64335     0.23204     0.88793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.66311     5.88646     8.55319    -1.17206    -0.74623     0.14756
  in kB       3.03421     1.84834     2.68570    -0.36803    -0.23432     0.04633
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.62 kB
  Total+kin.     5.359       3.753       4.748      -0.400      -0.241       0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.53645078 eV

  energy  without entropy=     -461.28441554  energy(sigma->0) =     -461.41043316
 
 d Force =-0.1823441E-01[-0.373E-01, 0.833E-03]  d Energy =-0.1821644E-01-0.180E-04
 d Force = 0.7699958E-01[ 0.373E-01, 0.117E+00]  d Ewald  = 0.7700357E-01-0.399E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1941


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.536451  see above
  kinetic energy EKIN   =        10.034252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.76 K)
  nose potential ES     =        -9.861768
  nose kinetic   EPS    =         0.007475
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356491 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5407
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        803.28        796.68

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0192: real time    6.3451


--------------------------------------- Iteration   3433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5545: real time    1.5548
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7300: real time    1.7679

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2295821E-01  (-0.8022450E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0590997 magnetization 

  free energy =  -0.461513492517E+03  energy without entropy=  -0.461261999329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1130
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0483: real time    1.0487
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2363: real time    1.2567

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6836779E-05  (-0.6839478E-05)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0590950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  0.8008

  free energy =  -0.461513499354E+03  energy without entropy=  -0.461262000528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8845: real time    0.8850
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0106: real time    1.0280

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4859885E-07  (-0.1274029E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0590950 magnetization 

  free energy =  -0.461513499402E+03  energy without entropy=  -0.461262005716E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0696: real time    0.0697
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.81953  -631.18499  -622.93833    -1.17675    -0.95752    -1.28158
  Hartree     6.40415     1.50524     7.67906    -0.29110    -0.31416    -0.42370
  E(xc)    -439.48182  -439.38123  -439.42723     0.01821    -0.01488    -0.01642
  Local      19.26237    29.84668    16.89024     0.87473     0.25756     0.99030
  n-local   376.58665   376.58665   376.58665     0.00000     0.00000     0.00000
  augment    17.13218    17.13218    17.13218     0.00000     0.00000     0.00000
  Kinetic   623.53229   619.27922   620.53681    -0.61678     0.22357     0.86701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70480     5.87226     8.54788    -1.19169    -0.80543     0.13561
  in kB       3.04730     1.84389     2.68403    -0.37419    -0.25290     0.04258
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.63 kB
  Total+kin.     5.375       3.759       4.759      -0.405      -0.250       0.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51349940 eV

  energy  without entropy=     -461.26200572  energy(sigma->0) =     -461.38775256
 
 d Force =-0.2294696E-01[-0.420E-01,-0.385E-02]  d Energy =-0.2295138E-01 0.442E-05
 d Force = 0.6658083E-01[ 0.267E-01, 0.106E+00]  d Ewald  = 0.6658416E-01-0.334E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.513499  see above
  kinetic energy EKIN   =        10.068388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.82 K)
  nose potential ES     =        -9.916768
  nose kinetic   EPS    =         0.005231
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356649 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.6023
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        802.62        797.03

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    5.9757: real time    6.3854


--------------------------------------- Iteration   3434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1351
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5855: real time    1.5857
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7609: real time    1.8170

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2734669E-01  (-0.8896698E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0591383 magnetization 

  free energy =  -0.461486152664E+03  energy without entropy=  -0.461235115028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1149951E-04  (-0.1148679E-04)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0591332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  0.6858

  free energy =  -0.461486164164E+03  energy without entropy=  -0.461235132470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9798: real time    0.9800
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1047: real time    1.1210

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.8855341E-07  (-0.1874193E-06)
 number of electron     249.9999977 magnetization 
 augmentation part        2.0591332 magnetization 

  free energy =  -0.461486164252E+03  energy without entropy=  -0.461235127348E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80817  -631.08208  -623.10866    -1.18273    -0.99015    -1.24289
  Hartree     6.43995     1.52672     7.53760    -0.26983    -0.30706    -0.41033
  E(xc)    -439.48632  -439.38055  -439.42620     0.01715    -0.01517    -0.01625
  Local      19.14695    29.76467    17.25090     0.81345     0.23234     0.94856
  n-local   376.57708   376.57708   376.57708     0.00000     0.00000     0.00000
  augment    17.13252    17.13252    17.13252     0.00000     0.00000     0.00000
  Kinetic   623.64806   619.23519   620.48305    -0.59200     0.21492     0.84649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73857     5.86206     8.53479    -1.21396    -0.86513     0.12558
  in kB       3.05791     1.84068     2.67992    -0.38118    -0.27165     0.03943
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.64 kB
  Total+kin.     5.384       3.763       4.765      -0.412      -0.259       0.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48616425 eV

  energy  without entropy=     -461.23512735  energy(sigma->0) =     -461.36064580
 
 d Force =-0.2733410E-01[-0.464E-01,-0.830E-02]  d Energy =-0.2733515E-01 0.105E-05
 d Force = 0.5606330E-01[ 0.161E-01, 0.961E-01]  d Ewald  = 0.5606588E-01-0.258E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1924


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.486164  see above
  kinetic energy EKIN   =        10.087763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.42 K)
  nose potential ES     =        -9.961588
  nose kinetic   EPS    =         0.003275
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356714 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.5687
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        803.52        797.15

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1106: real time    6.4827


--------------------------------------- Iteration   3435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.4731: real time    1.4734
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6487: real time    1.6874

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3123904E-01  (-0.7890597E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0592050 magnetization 

  free energy =  -0.461454925120E+03  energy without entropy=  -0.461204268707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2695

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4068938E-05  (-0.4067726E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0592016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  0.8139

  free energy =  -0.461454929189E+03  energy without entropy=  -0.461204267739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1092
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8279: real time    0.8281
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9466: real time    0.9656

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3892183E-08  (-0.7747031E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0592016 magnetization 

  free energy =  -0.461454929193E+03  energy without entropy=  -0.461204272282E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2945
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80088  -630.96905  -623.27466    -1.18918    -1.02184    -1.20063
  Hartree     6.47124     1.55469     7.39889    -0.24781    -0.29811    -0.39567
  E(xc)    -439.49319  -439.38167  -439.42646     0.01613    -0.01537    -0.01613
  Local      19.03728    29.66750    17.60155     0.75117     0.20486     0.90333
  n-local   376.57776   376.57776   376.57776     0.00000     0.00000     0.00000
  augment    17.13308    17.13308    17.13308     0.00000     0.00000     0.00000
  Kinetic   623.76537   619.20056   620.43068    -0.56940     0.20590     0.82624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77918     5.87139     8.52936    -1.23908    -0.92455     0.11713
  in kB       3.07066     1.84361     2.67821    -0.38907    -0.29031     0.03678
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.64 kB
  Total+kin.     5.392       3.772       4.770      -0.419      -0.268       0.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45492919 eV

  energy  without entropy=     -461.20427228  energy(sigma->0) =     -461.32960074
 
 d Force =-0.3123542E-01[-0.502E-01,-0.123E-01]  d Energy =-0.3123506E-01-0.361E-06
 d Force = 0.4567303E-01[ 0.563E-02, 0.857E-01]  d Ewald  = 0.4567552E-01-0.249E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.454929  see above
  kinetic energy EKIN   =        10.092256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.56 K)
  nose potential ES     =        -9.995751
  nose kinetic   EPS    =         0.001739
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356684 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5579
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        803.48        796.41

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.8247: real time    6.1820


--------------------------------------- Iteration   3436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5651: real time    1.5654
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7407: real time    1.7800

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3452619E-01  (-0.8654286E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0592937 magnetization 

  free energy =  -0.461420402997E+03  energy without entropy=  -0.461170045413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0615: real time    1.0617
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2432: real time    1.2658

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7952380E-05  (-0.7946609E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0592927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  0.6575

  free energy =  -0.461420410949E+03  energy without entropy=  -0.461170060023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1170
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8976: real time    0.8985
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0257: real time    1.0442

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5072980E-07  (-0.1311333E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0592927 magnetization 

  free energy =  -0.461420411000E+03  energy without entropy=  -0.461170055350E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.79816  -630.84668  -623.43540    -1.19613    -1.05198    -1.15545
  Hartree     6.49936     1.58827     7.26602    -0.22504    -0.28719    -0.37980
  E(xc)    -439.50160  -439.38455  -439.42790     0.01515    -0.01553    -0.01606
  Local      18.93243    29.55715    17.93754     0.68788     0.17538     0.85503
  n-local   376.58638   376.58638   376.58638     0.00000     0.00000     0.00000
  augment    17.13384    17.13384    17.13384     0.00000     0.00000     0.00000
  Kinetic   623.88317   619.17510   620.38032    -0.54890     0.19640     0.80611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82394     5.89803     8.52931    -1.26705    -0.98291     0.10983
  in kB       3.08471     1.85198     2.67820    -0.39785    -0.30863     0.03449
  external pressure =        2.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.65 kB
  Total+kin.     5.398       3.783       4.774      -0.428      -0.277       0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.42041100 eV

  energy  without entropy=     -461.17005535  energy(sigma->0) =     -461.29523317
 
 d Force =-0.3452535E-01[-0.533E-01,-0.157E-01]  d Energy =-0.3451819E-01-0.716E-05
 d Force = 0.3564151E-01[-0.437E-02, 0.757E-01]  d Ewald  = 0.3564401E-01-0.251E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.420411  see above
  kinetic energy EKIN   =        10.082295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.25 K)
  nose potential ES     =       -10.019145
  nose kinetic   EPS    =         0.000690
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356571 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5447
    FEWALD:  cpu time    0.0234: real time    0.0240

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        803.44        796.02

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9920: real time    6.3385


--------------------------------------- Iteration   3437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    1.4842: real time    1.4846
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6600: real time    1.7013

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3709018E-01  (-0.8452954E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0593972 magnetization 

  free energy =  -0.461383320767E+03  energy without entropy=  -0.461133197358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4271805E-05  (-0.4270983E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0594003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  0.7516

  free energy =  -0.461383325039E+03  energy without entropy=  -0.461133196513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1112
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8848: real time    0.8850
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0088: real time    1.0237

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.9595169E-08  (-0.8140441E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0594003 magnetization 

  free energy =  -0.461383325048E+03  energy without entropy=  -0.461133200751E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80048  -630.71589  -623.59004    -1.20362    -1.08005    -1.10802
  Hartree     6.52257     1.62752     7.13767    -0.20170    -0.27465    -0.36283
  E(xc)    -439.51069  -439.38907  -439.43027     0.01424    -0.01568    -0.01600
  Local      18.83490    29.43490    18.25871     0.62391     0.14464     0.80415
  n-local   376.59601   376.59601   376.59601     0.00000     0.00000     0.00000
  augment    17.13475    17.13475    17.13475     0.00000     0.00000     0.00000
  Kinetic   624.00018   619.15811   620.33280    -0.53075     0.18624     0.78579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86575     5.93485     8.52813    -1.29791    -1.03950     0.10309
  in kB       3.09784     1.86354     2.67783    -0.40754    -0.32640     0.03237
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.66 kB
  Total+kin.     5.399       3.794       4.775      -0.437      -0.285       0.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38332505 eV

  energy  without entropy=     -461.13320075  energy(sigma->0) =     -461.25826290
 
 d Force =-0.3709593E-01[-0.557E-01,-0.185E-01]  d Energy =-0.3708595E-01-0.998E-05
 d Force = 0.2617466E-01[-0.137E-01, 0.661E-01]  d Ewald  = 0.2617687E-01-0.221E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.383325  see above
  kinetic energy EKIN   =        10.058835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.52 K)
  nose potential ES     =       -10.032018
  nose kinetic   EPS    =         0.000131
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356376 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5390
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        803.75        796.02

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9055: real time    6.2607


--------------------------------------- Iteration   3438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1338
    SETDIJ:  cpu time    0.0260: real time    0.0500
     EDDAV:  cpu time    1.4781: real time    1.4921
       DOS:  cpu time    0.0024: real time    0.0125
    CHARGE:  cpu time    0.0587: real time    0.0765
    MIXING:  cpu time    0.0042: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time    1.6524: real time    1.7925

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3898567E-01  (-0.8439704E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0595245 magnetization 

  free energy =  -0.461344339372E+03  energy without entropy=  -0.461094378223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.2213
    SETDIJ:  cpu time    0.0259: real time    0.0292
     EDDAV:  cpu time    1.0582: real time    1.0628
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2316: real time    1.3697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3967604E-05  (-0.3964075E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0595297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039

  free energy =  -0.461344343340E+03  energy without entropy=  -0.461094387272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8112: real time    0.8118
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9328: real time    0.9542

 eigenvalue-minimisations  :   364
 total energy-change (2. order) :-0.5064976E-08  (-0.7625710E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0595297 magnetization 

  free energy =  -0.461344343345E+03  energy without entropy=  -0.461094383418E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.80827  -630.57772  -623.73785    -1.21162    -1.10559    -1.05900
  Hartree     6.54192     1.67185     7.01630    -0.17788    -0.26062    -0.34493
  E(xc)    -439.51986  -439.39504  -439.43329     0.01344    -0.01580    -0.01598
  Local      18.74416    29.30258    18.56128     0.55948     0.11313     0.75117
  n-local   376.61660   376.61660   376.61660     0.00000     0.00000     0.00000
  augment    17.13583    17.13583    17.13583     0.00000     0.00000     0.00000
  Kinetic   624.11500   619.14928   620.28908    -0.51485     0.17545     0.76517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91389     5.99188     8.53646    -1.33142    -1.09343     0.09643
  in kB       3.11296     1.88145     2.68044    -0.41807    -0.34334     0.03028
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.66 kB
  Total+kin.     5.399       3.810       4.777      -0.448      -0.293       0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.34434334 eV

  energy  without entropy=     -461.09438342  energy(sigma->0) =     -461.21936338
 
 d Force =-0.3899905E-01[-0.575E-01,-0.205E-01]  d Energy =-0.3898170E-01-0.173E-04
 d Force = 0.1743727E-01[-0.223E-01, 0.572E-01]  d Ewald  = 0.1743965E-01-0.238E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.344343  see above
  kinetic energy EKIN   =        10.023170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.41 K)
  nose potential ES     =       -10.034946
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356115 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.5516
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6405.04 KBytes
  max/ min on nodes  :        805.00        796.25

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.7969: real time    6.4301


--------------------------------------- Iteration   3439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1214
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4716: real time    1.4719
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6475: real time    1.6889

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.4020386E-01  (-0.8532784E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0596791 magnetization 

  free energy =  -0.461304139480E+03  energy without entropy=  -0.461054292020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1177
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2709

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3766422E-05  (-0.3748917E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0596889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612

  free energy =  -0.461304143247E+03  energy without entropy=  -0.461054290323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8290: real time    0.8293
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9433: real time    0.9737

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1733497E-08  (-0.7221234E-07)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0596889 magnetization 

  free energy =  -0.461304143248E+03  energy without entropy=  -0.461054293947E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2268: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.82193  -630.43331  -623.87818    -1.22006    -1.12821    -1.00904
  Hartree     6.55603     1.72095     6.90069    -0.15370    -0.24540    -0.32622
  E(xc)    -439.52894  -439.40220  -439.43673     0.01278    -0.01583    -0.01597
  Local      18.66246    29.16183    18.84547     0.49479     0.08156     0.69665
  n-local   376.64708   376.64708   376.64708     0.00000     0.00000     0.00000
  augment    17.13712    17.13712    17.13712     0.00000     0.00000     0.00000
  Kinetic   624.22656   619.14766   620.24994    -0.50126     0.16395     0.74373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96690     6.06764     8.55390    -1.36745    -1.14393     0.08914
  in kB       3.12960     1.90524     2.68592    -0.42938    -0.35919     0.02799
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.67 kB
  Total+kin.     5.397       3.829       4.779      -0.459      -0.301       0.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.30414325 eV

  energy  without entropy=     -461.05429395  energy(sigma->0) =     -461.17921860
 
 d Force =-0.4018761E-01[-0.585E-01,-0.219E-01]  d Energy =-0.4020010E-01 0.125E-04
 d Force = 0.9575273E-02[-0.300E-01, 0.491E-01]  d Ewald  = 0.9577880E-02-0.261E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2861


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.304143  see above
  kinetic energy EKIN   =         9.976980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.98 K)
  nose potential ES     =       -10.028811
  nose kinetic   EPS    =         0.000214
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355760 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.6167
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6406.41 KBytes
  max/ min on nodes  :        806.05        796.88

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.8150: real time    6.3438


--------------------------------------- Iteration   3440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1249
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3944: real time    1.3946
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5703: real time    1.6148

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.4053719E-01  (-0.8529301E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0598615 magnetization 

  free energy =  -0.461263606055E+03  energy without entropy=  -0.461013821292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0609: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2704

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3639296E-05  (-0.3660487E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0598632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7235
  0.7235

  free energy =  -0.461263609694E+03  energy without entropy=  -0.461013827098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1159
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8534: real time    0.8536
       DOS:  cpu time    0.0022: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.9776: real time    1.0022

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.9729774E-08  (-0.7118975E-07)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0598632 magnetization 

  free energy =  -0.461263609704E+03  energy without entropy=  -0.461013824570E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.84179  -630.28383  -624.01051    -1.22881    -1.14760    -0.95877
  Hartree     6.56576     1.77443     6.79264    -0.12931    -0.22919    -0.30683
  E(xc)    -439.53819  -439.41028  -439.44057     0.01223    -0.01570    -0.01595
  Local      18.58964    29.01419    19.10850     0.43013     0.05046     0.64101
  n-local   376.67643   376.67643   376.67643     0.00000     0.00000     0.00000
  augment    17.13853    17.13853    17.13853     0.00000     0.00000     0.00000
  Kinetic   624.33325   619.15265   620.21600    -0.48984     0.15185     0.72130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.01213     6.15062     8.56952    -1.40561    -1.19018     0.08075
  in kB       3.14380     1.93129     2.69082    -0.44136    -0.37372     0.02536
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.67 kB
  Total+kin.     5.391       3.848       4.779      -0.471      -0.307       0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.26360970 eV

  energy  without entropy=     -461.01382457  energy(sigma->0) =     -461.13871714
 
 d Force =-0.4054450E-01[-0.586E-01,-0.224E-01]  d Energy =-0.4053354E-01-0.110E-04
 d Force = 0.2702461E-02[-0.366E-01, 0.420E-01]  d Ewald  = 0.2705735E-02-0.327E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2439


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.263610  see above
  kinetic energy EKIN   =         9.922349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.28 K)
  nose potential ES     =       -10.014751
  nose kinetic   EPS    =         0.000632
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355380 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5947
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        805.12        796.56

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.7813: real time    6.2403


--------------------------------------- Iteration   3441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1151
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.4499: real time    1.4503
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6257: real time    1.6606

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.4018601E-01  (-0.8340809E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0600449 magnetization 

  free energy =  -0.461223423689E+03  energy without entropy=  -0.460973672583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0734: real time    1.0742
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2850

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3980892E-05  (-0.3943125E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0600526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.6087

  free energy =  -0.461223427670E+03  energy without entropy=  -0.460973667952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8398: real time    0.8402
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9627: real time    0.9824

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.5422407E-08  (-0.8519748E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0600526 magnetization 

  free energy =  -0.461223427665E+03  energy without entropy=  -0.460973672469E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86816  -630.13048  -624.13439    -1.23770    -1.16355    -0.90880
  Hartree     6.57007     1.83174     6.69124    -0.10485    -0.21234    -0.28691
  E(xc)    -439.54806  -439.41893  -439.44490     0.01173    -0.01541    -0.01585
  Local      18.52764    28.86141    19.35060     0.36581     0.02059     0.58476
  n-local   376.70292   376.70292   376.70292     0.00000     0.00000     0.00000
  augment    17.14005    17.14005    17.14005     0.00000     0.00000     0.00000
  Kinetic   624.43380   619.16342   620.18780    -0.48059     0.13914     0.69742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.04676     6.23863     8.58184    -1.44561    -1.23157     0.07062
  in kB       3.15468     1.95893     2.69469    -0.45392    -0.38671     0.02217
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.67 kB
  Total+kin.     5.380       3.867       4.777      -0.483      -0.313       0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22342766 eV

  energy  without entropy=     -460.97367247  energy(sigma->0) =     -461.09855007
 
 d Force =-0.4016671E-01[-0.581E-01,-0.222E-01]  d Energy =-0.4018204E-01 0.153E-04
 d Force =-0.3112921E-02[-0.422E-01, 0.359E-01]  d Ewald  =-0.3109131E-02-0.379E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.223428  see above
  kinetic energy EKIN   =         9.861473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.39 K)
  nose potential ES     =        -9.994115
  nose kinetic   EPS    =         0.001127
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354942 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5414
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        804.30        797.03

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8267: real time    6.2298


--------------------------------------- Iteration   3442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4742: real time    1.4748
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6501: real time    1.6861

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3906658E-01  (-0.8173447E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0602436 magnetization 

  free energy =  -0.461184361090E+03  energy without entropy=  -0.460934612041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4702981E-05  (-0.4710593E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0602476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892

  free energy =  -0.461184365793E+03  energy without entropy=  -0.460934616270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8867: real time    0.8868
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0078: real time    1.0325

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.2344268E-07  (-0.8955861E-07)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0602476 magnetization 

  free energy =  -0.461184365817E+03  energy without entropy=  -0.460934615023E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.90130  -629.97443  -624.24946    -1.24647    -1.17595    -0.85969
  Hartree     6.56985     1.89243     6.59791    -0.08046    -0.19497    -0.26658
  E(xc)    -439.55901  -439.42786  -439.45000     0.01125    -0.01496    -0.01563
  Local      18.47626    28.70501    19.56975     0.30213    -0.00758     0.52836
  n-local   376.72820   376.72820   376.72820     0.00000     0.00000     0.00000
  augment    17.14163    17.14163    17.14163     0.00000     0.00000     0.00000
  Kinetic   624.52684   619.17923   620.16591    -0.47333     0.12596     0.67190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.07098     6.33271     8.59245    -1.48688    -1.26749     0.05835
  in kB       3.16228     1.98847     2.69803    -0.46688    -0.39799     0.01832
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.67 kB
  Total+kin.     5.365       3.887       4.773      -0.496      -0.318       0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18436582 eV

  energy  without entropy=     -460.93461502  energy(sigma->0) =     -461.05949042
 
 d Force =-0.3909560E-01[-0.569E-01,-0.213E-01]  d Energy =-0.3906185E-01-0.337E-04
 d Force =-0.7848419E-02[-0.466E-01, 0.309E-01]  d Ewald  =-0.7844066E-02-0.435E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2619


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.184366  see above
  kinetic energy EKIN   =         9.796654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.38 K)
  nose potential ES     =        -9.968403
  nose kinetic   EPS    =         0.001582
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354534 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5397
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        804.96        796.52

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9062: real time    6.3192


--------------------------------------- Iteration   3443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5424: real time    1.5425
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7182: real time    1.7542

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3736881E-01  (-0.8358246E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0604443 magnetization 

  free energy =  -0.461146996983E+03  energy without entropy=  -0.460897238320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1153
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0632: real time    1.0634
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2751

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6157346E-05  (-0.6143147E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0604520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.461147003141E+03  energy without entropy=  -0.460897238270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1122
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8652: real time    0.8653
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9874: real time    1.0063

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.3337937E-07  (-0.1039646E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0604520 magnetization 

  free energy =  -0.461147003174E+03  energy without entropy=  -0.460897241236E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.94140  -629.81681  -624.35547    -1.25481    -1.18476    -0.81197
  Hartree     6.56390     1.95606     6.51165    -0.05625    -0.17743    -0.24598
  E(xc)    -439.57123  -439.43684  -439.45609     0.01081    -0.01442    -0.01530
  Local      18.43751    28.54641    19.76671     0.23943    -0.03330     0.47229
  n-local   376.76078   376.76078   376.76078     0.00000     0.00000     0.00000
  augment    17.14326    17.14326    17.14326     0.00000     0.00000     0.00000
  Kinetic   624.61156   619.19926   620.15051    -0.46808     0.11246     0.64435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.09289     6.44062     8.60985    -1.52890    -1.29745     0.04338
  in kB       3.16916     2.02235     2.70349    -0.48007    -0.40740     0.01362
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.68 kB
  Total+kin.     5.349       3.910       4.771      -0.509      -0.321       0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14700317 eV

  energy  without entropy=     -460.89724124  energy(sigma->0) =     -461.02212221
 
 d Force =-0.3735411E-01[-0.550E-01,-0.197E-01]  d Energy =-0.3736264E-01 0.853E-05
 d Force =-0.1151661E-01[-0.500E-01, 0.269E-01]  d Ewald  =-0.1151154E-01-0.507E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2187


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147003  see above
  kinetic energy EKIN   =         9.730238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.31 K)
  nose potential ES     =        -9.939216
  nose kinetic   EPS    =         0.001902
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354079 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5681
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        804.14        796.33

    ORTHCH:  cpu time    0.1022: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9472: real time    6.3233


--------------------------------------- Iteration   3444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5778: real time    1.5781
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7538: real time    1.7908

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3506693E-01  (-0.8443337E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0606554 magnetization 

  free energy =  -0.461111936208E+03  energy without entropy=  -0.460862155772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2524: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6278139E-05  (-0.6288310E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0606615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854

  free energy =  -0.461111942486E+03  energy without entropy=  -0.460862161252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9130: real time    0.9148
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0393: real time    1.0558

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4563753E-07  (-0.1061862E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0606615 magnetization 

  free energy =  -0.461111942532E+03  energy without entropy=  -0.460862160148E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.98863  -629.65863  -624.45227    -1.26237    -1.19007    -0.76609
  Hartree     6.55325     2.02221     6.43376    -0.03240    -0.15994    -0.22532
  E(xc)    -439.58451  -439.44583  -439.46334     0.01045    -0.01386    -0.01486
  Local      18.41101    28.38688    19.93989     0.17807    -0.05605     0.41706
  n-local   376.79117   376.79117   376.79117     0.00000     0.00000     0.00000
  augment    17.14491    17.14491    17.14491     0.00000     0.00000     0.00000
  Kinetic   624.68692   619.22287   620.14200    -0.46462     0.09889     0.61475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10263     6.55208     8.62463    -1.57087    -1.32103     0.02554
  in kB       3.17222     2.05735     2.70813    -0.49325    -0.41480     0.00802
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.68 kB
  Total+kin.     5.329       3.934       4.768      -0.522      -0.324       0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11194253 eV

  energy  without entropy=     -460.86216015  energy(sigma->0) =     -460.98705134
 
 d Force =-0.3504981E-01[-0.525E-01,-0.176E-01]  d Energy =-0.3506064E-01 0.108E-04
 d Force =-0.1415442E-01[-0.523E-01, 0.240E-01]  d Ewald  =-0.1414883E-01-0.559E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1939


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.111943  see above
  kinetic energy EKIN   =         9.664469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.27 K)
  nose potential ES     =        -9.908192
  nose kinetic   EPS    =         0.002034
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353631 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3819: real time    0.8245
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        804.18        796.33

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0405: real time    6.6616


--------------------------------------- Iteration   3445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5768: real time    1.5770
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7530: real time    1.7948

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3223764E-01  (-0.8784565E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608623 magnetization 

  free energy =  -0.461079704849E+03  energy without entropy=  -0.460829901350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0615: real time    1.0618
       DOS:  cpu time    0.0024: real time    0.0097
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2775

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6019990E-05  (-0.6014144E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.461079710869E+03  energy without entropy=  -0.460829902518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1166
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8512: real time    0.8514
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9719: real time    0.9993

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.2956040E-07  (-0.1094329E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0608700 magnetization 

  free energy =  -0.461079710898E+03  energy without entropy=  -0.460829904441E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3363: real time    0.3364
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2970
    FORHAR:  cpu time    0.2275: real time    0.2286
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.04312  -629.50080  -624.53980    -1.26875    -1.19199    -0.72247
  Hartree     6.53674     2.09054     6.36302    -0.00908    -0.14281    -0.20470
  E(xc)    -439.59826  -439.45486  -439.47156     0.01020    -0.01334    -0.01429
  Local      18.39857    28.22749    20.09064     0.11858    -0.07521     0.36309
  n-local   376.83810   376.83810   376.83810     0.00000     0.00000     0.00000
  augment    17.14656    17.14656    17.14656     0.00000     0.00000     0.00000
  Kinetic   624.75256   619.24920   620.14006    -0.46301     0.08541     0.58278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.11965     6.68474     8.65553    -1.61206    -1.33793     0.00442
  in kB       3.17757     2.09900     2.71783    -0.50619    -0.42011     0.00139
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.68 kB
  Total+kin.     5.312       3.964       4.770      -0.534      -0.325       0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07971090 eV

  energy  without entropy=     -460.82990444  energy(sigma->0) =     -460.95480767
 
 d Force =-0.3223512E-01[-0.496E-01,-0.149E-01]  d Energy =-0.3223163E-01-0.348E-05
 d Force =-0.1580947E-01[-0.537E-01, 0.221E-01]  d Ewald  =-0.1580355E-01-0.592E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2147


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.079711  see above
  kinetic energy EKIN   =         9.601481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.31 K)
  nose potential ES     =        -9.876953
  nose kinetic   EPS    =         0.001961
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353222 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3827: real time    0.8714
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        804.34        796.17

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9608: real time    6.6638


--------------------------------------- Iteration   3446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4929: real time    1.4931
       DOS:  cpu time    0.0025: real time    0.0042
    CHARGE:  cpu time    0.0592: real time    0.0615
    MIXING:  cpu time    0.0043: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time    1.6683: real time    1.7415

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.2902587E-01  (-0.9278759E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0610696 magnetization 

  free energy =  -0.461050684999E+03  energy without entropy=  -0.460800856478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0383: real time    1.0386
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2136: real time    1.2251

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3837195E-05  (-0.3835920E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0610763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.461050688837E+03  energy without entropy=  -0.460800857443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    0.8418: real time    0.8497
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9678: real time    0.9960

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3102286E-08  (-0.6499512E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0610763 magnetization 

  free energy =  -0.461050688840E+03  energy without entropy=  -0.460800858214E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2280
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.10497  -629.34410  -624.61808    -1.27352    -1.19075    -0.68147
  Hartree     6.51536     2.16081     6.30016     0.01352    -0.12614    -0.18427
  E(xc)    -439.61165  -439.46408  -439.48032     0.01008    -0.01280    -0.01359
  Local      18.39963    28.06908    20.21833     0.06141    -0.09048     0.31073
  n-local   376.88241   376.88241   376.88241     0.00000     0.00000     0.00000
  augment    17.14819    17.14819    17.14819     0.00000     0.00000     0.00000
  Kinetic   624.80786   619.27753   620.14492    -0.46311     0.07234     0.54860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12534     6.81835     8.68412    -1.65161    -1.34782    -0.02000
  in kB       3.17935     2.14096     2.72681    -0.51861    -0.42321    -0.00628
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.69 kB
  Total+kin.     5.292       3.996       4.773      -0.546      -0.325       0.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05068884 eV

  energy  without entropy=     -460.80085821  energy(sigma->0) =     -460.92577353
 
 d Force =-0.2902976E-01[-0.463E-01,-0.117E-01]  d Energy =-0.2902206E-01-0.770E-05
 d Force =-0.1657303E-01[-0.543E-01, 0.211E-01]  d Ewald  =-0.1656646E-01-0.657E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.050689  see above
  kinetic energy EKIN   =         9.543187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.50 K)
  nose potential ES     =        -9.847054
  nose kinetic   EPS    =         0.001706
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352851 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.6844
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        805.04        796.68

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8360: real time    6.3671


--------------------------------------- Iteration   3447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5615: real time    1.5617
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7374: real time    1.7729

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2554520E-01  (-0.8686547E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0612738 magnetization 

  free energy =  -0.461025143633E+03  energy without entropy=  -0.460775294176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0634: real time    1.0638
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2744

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3991085E-05  (-0.3970484E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0612818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029

  free energy =  -0.461025147624E+03  energy without entropy=  -0.460775294222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1148
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8520: real time    0.8521
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9817: real time    0.9958

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.1602348E-07  (-0.7804815E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0612818 magnetization 

  free energy =  -0.461025147608E+03  energy without entropy=  -0.460775295942E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.17423  -629.18915  -624.68723    -1.27621    -1.18661    -0.64337
  Hartree     6.48829     2.23260     6.24432     0.03539    -0.11018    -0.16425
  E(xc)    -439.62394  -439.47363  -439.48898     0.01008    -0.01220    -0.01279
  Local      18.41542    27.91253    20.32428     0.00696    -0.10147     0.26052
  n-local   376.92301   376.92301   376.92301     0.00000     0.00000     0.00000
  augment    17.14982    17.14982    17.14982     0.00000     0.00000     0.00000
  Kinetic   624.85333   619.30713   620.15576    -0.46518     0.05990     0.51201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.12021     6.95082     8.70949    -1.68895    -1.35055    -0.04789
  in kB       3.17774     2.18255     2.73478    -0.53033    -0.42407    -0.01504
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.69 kB
  Total+kin.     5.271       4.027       4.775      -0.557      -0.324       0.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02514761 eV

  energy  without entropy=     -460.77529594  energy(sigma->0) =     -460.90022178
 
 d Force =-0.2552102E-01[-0.427E-01,-0.832E-02]  d Energy =-0.2554123E-01 0.202E-04
 d Force =-0.1654319E-01[-0.540E-01, 0.209E-01]  d Ewald  =-0.1653634E-01-0.685E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2383


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.025148  see above
  kinetic energy EKIN   =         9.491264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.89 K)
  nose potential ES     =        -9.819934
  nose kinetic   EPS    =         0.001321
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352497 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5900
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.61 KBytes
  max/ min on nodes  :        804.26        796.09

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9531: real time    6.3707


--------------------------------------- Iteration   3448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8336: real time    0.8341
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.0098: real time    1.0445

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2181172E-01  (-0.8371373E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614777 magnetization 

  free energy =  -0.461003335901E+03  energy without entropy=  -0.460753465167E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1757: real time    1.1760
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3620: real time    1.3876

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1624876E-05  (-0.1620375E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945

  free energy =  -0.461003337526E+03  energy without entropy=  -0.460753463844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8188: real time    0.8193
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9383: real time    0.9597

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2392244E-07  (-0.3958440E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614790 magnetization 

  free energy =  -0.461003337502E+03  energy without entropy=  -0.460753464965E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2277: real time    0.2283
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.25093  -629.03639  -624.74745    -1.27637    -1.17989    -0.60842
  Hartree     6.45651     2.30572     6.19590     0.05630    -0.09509    -0.14480
  E(xc)    -439.63463  -439.48364  -439.49700     0.01018    -0.01149    -0.01195
  Local      18.44533    27.75819    20.40847    -0.04416    -0.10785     0.21274
  n-local   376.96321   376.96321   376.96321     0.00000     0.00000     0.00000
  augment    17.15138    17.15138    17.15138     0.00000     0.00000     0.00000
  Kinetic   624.88875   619.33761   620.17221    -0.46927     0.04838     0.47331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10812     7.08459     8.73523    -1.72331    -1.34593    -0.07911
  in kB       3.17394     2.22456     2.74286    -0.54112    -0.42262    -0.02484
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.70 kB
  Total+kin.     5.250       4.060       4.779      -0.567      -0.321       0.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00333750 eV

  energy  without entropy=     -460.75346497  energy(sigma->0) =     -460.87840123
 
 d Force =-0.2182842E-01[-0.390E-01,-0.462E-02]  d Energy =-0.2181011E-01-0.183E-04
 d Force =-0.1583750E-01[-0.531E-01, 0.215E-01]  d Ewald  =-0.1583017E-01-0.733E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.003338  see above
  kinetic energy EKIN   =         9.447095
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.52 K)
  nose potential ES     =        -9.796873
  nose kinetic   EPS    =         0.000881
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352235 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3813: real time    0.6882
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.27 KBytes
  max/ min on nodes  :        803.71        795.66

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.2976: real time    5.7844


--------------------------------------- Iteration   3449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.2476: real time    1.2480
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4234: real time    1.4670

 eigenvalue-minimisations  :   668
 total energy-change (2. order) : 0.1805234E-01  (-0.8033798E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616662 magnetization 

  free energy =  -0.460985285190E+03  energy without entropy=  -0.460735389580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0616: real time    1.0618
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2532: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2395342E-05  (-0.2373587E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6377
  0.6377

  free energy =  -0.460985287585E+03  energy without entropy=  -0.460735391777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8314: real time    0.8318
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9596: real time    0.9752

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2413435E-07  (-0.5805321E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0616692 magnetization 

  free energy =  -0.460985287561E+03  energy without entropy=  -0.460735391827E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2961: real time    0.2964
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.33508  -628.88609  -624.79902    -1.27353    -1.17091    -0.57677
  Hartree     6.41899     2.37996     6.15403     0.07610    -0.08115    -0.12608
  E(xc)    -439.64354  -439.49407  -439.50397     0.01038    -0.01068    -0.01110
  Local      18.49083    27.60628    20.47248    -0.09139    -0.10928     0.16780
  n-local   376.99588   376.99588   376.99588     0.00000     0.00000     0.00000
  augment    17.15289    17.15289    17.15289     0.00000     0.00000     0.00000
  Kinetic   624.91473   619.36862   620.19336    -0.47550     0.03789     0.43244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08320     7.21197     8.75414    -1.75394    -1.33413    -0.11371
  in kB       3.16612     2.26455     2.74880    -0.55074    -0.41892    -0.03571
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.70 kB
  Total+kin.     5.227       4.093       4.783      -0.576      -0.317       0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98528756 eV

  energy  without entropy=     -460.73539183  energy(sigma->0) =     -460.86033969
 
 d Force =-0.1807604E-01[-0.353E-01,-0.876E-03]  d Energy =-0.1804994E-01-0.261E-04
 d Force =-0.1457814E-01[-0.517E-01, 0.226E-01]  d Ewald  =-0.1457072E-01-0.742E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2146


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.985288  see above
  kinetic energy EKIN   =         9.411742
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.42 K)
  nose potential ES     =        -9.778961
  nose kinetic   EPS    =         0.000466
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352041 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3809: real time    0.7610
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        802.81        795.86

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.6774: real time    6.2446


--------------------------------------- Iteration   3450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0308
     EDDAV:  cpu time    1.4099: real time    1.4109
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5853: real time    1.6317

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.1431721E-01  (-0.7811495E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618506 magnetization 

  free energy =  -0.460970970378E+03  energy without entropy=  -0.460721044322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    1.0498: real time    1.0502
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2410: real time    1.2636

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3159931E-05  (-0.3173810E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7276
  0.7276

  free energy =  -0.460970973538E+03  energy without entropy=  -0.460721046565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.7896: real time    0.7898
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9192: real time    0.9380

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.4380581E-08  (-0.6075941E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0618519 magnetization 

  free energy =  -0.460970973542E+03  energy without entropy=  -0.460721047203E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.42663  -628.73836  -624.84233    -1.26725    -1.16005    -0.54857
  Hartree     6.37689     2.45526     6.11868     0.09466    -0.06845    -0.10820
  E(xc)    -439.65079  -439.50469  -439.50988     0.01067    -0.00980    -0.01028
  Local      18.55098    27.45653    20.51717    -0.13427    -0.10566     0.12591
  n-local   377.02968   377.02968   377.02968     0.00000     0.00000     0.00000
  augment    17.15433    17.15433    17.15433     0.00000     0.00000     0.00000
  Kinetic   624.93154   619.40018   620.21836    -0.48399     0.02870     0.38982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05452     7.34143     8.77452    -1.78018    -1.31526    -0.15132
  in kB       3.15711     2.30521     2.75520    -0.55898    -0.41299    -0.04752
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.71 kB
  Total+kin.     5.205       4.127       4.789      -0.583      -0.312       0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97097354 eV

  energy  without entropy=     -460.72104720  energy(sigma->0) =     -460.84601037
 
 d Force =-0.1432730E-01[-0.316E-01, 0.290E-02]  d Energy =-0.1431402E-01-0.133E-04
 d Force =-0.1288639E-01[-0.500E-01, 0.242E-01]  d Ewald  =-0.1287905E-01-0.733E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.970974  see above
  kinetic energy EKIN   =         9.385992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.62 K)
  nose potential ES     =        -9.767071
  nose kinetic   EPS    =         0.000154
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351899 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.6476
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        802.89        795.51

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.7328: real time    6.1886


--------------------------------------- Iteration   3451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5040: real time    1.5045
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.6800: real time    1.7164

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1069273E-01  (-0.7802962E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620242 magnetization 

  free energy =  -0.460960280809E+03  energy without entropy=  -0.460710309588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0630: real time    1.0638
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2523: real time    1.2742

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4746303E-05  (-0.4718393E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  0.6265

  free energy =  -0.460960285555E+03  energy without entropy=  -0.460710314078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8766: real time    0.8769
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9987: real time    1.0192

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.4203685E-08  (-0.9180129E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0620242 magnetization 

  free energy =  -0.460960285559E+03  energy without entropy=  -0.460710314218E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2972: real time    0.2974
    FORHAR:  cpu time    0.2280: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.52549  -628.59314  -624.87781    -1.25710    -1.14764    -0.52386
  Hartree     6.32910     2.53145     6.08906     0.11181    -0.05706    -0.09135
  E(xc)    -439.65669  -439.51508  -439.51502     0.01107    -0.00890    -0.00946
  Local      18.62709    27.30864    20.54441    -0.17229    -0.09696     0.08740
  n-local   377.06399   377.06399   377.06399     0.00000     0.00000     0.00000
  augment    17.15568    17.15568    17.15568     0.00000     0.00000     0.00000
  Kinetic   624.94013   619.43232   620.24585    -0.49487     0.02089     0.34548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.02232     7.47237     8.79468    -1.80138    -1.28968    -0.19178
  in kB       3.14700     2.34632     2.76153    -0.56563    -0.40496    -0.06022
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.72 kB
  Total+kin.     5.185       4.164       4.797      -0.588      -0.306       0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96028556 eV

  energy  without entropy=     -460.71031422  energy(sigma->0) =     -460.83529989
 
 d Force =-0.1070410E-01[-0.280E-01, 0.660E-02]  d Energy =-0.1068798E-01-0.161E-04
 d Force =-0.1088234E-01[-0.479E-01, 0.261E-01]  d Ewald  =-0.1087530E-01-0.704E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2211


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.960286  see above
  kinetic energy EKIN   =         9.370293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.13 K)
  nose potential ES     =        -9.761839
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351825 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5521
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        803.48        795.86

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9211: real time    6.3074


--------------------------------------- Iteration   3452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5551: real time    1.5553
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7310: real time    1.7700

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7325330E-02  (-0.8297213E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0621890 magnetization 

  free energy =  -0.460952960225E+03  energy without entropy=  -0.460702923387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1125
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0501: real time    1.0503
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2357: real time    1.2565

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8437797E-05  (-0.8434250E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0621877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278

  free energy =  -0.460952968663E+03  energy without entropy=  -0.460702928337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8805: real time    0.8807
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0051: real time    1.0219

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.6907976E-07  (-0.1308052E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0621877 magnetization 

  free energy =  -0.460952968732E+03  energy without entropy=  -0.460702930197E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.63155  -628.45023  -624.90599    -1.24272    -1.13405    -0.50265
  Hartree     6.27724     2.60838     6.06513     0.12756    -0.04709    -0.07562
  E(xc)    -439.66158  -439.52476  -439.51996     0.01156    -0.00800    -0.00855
  Local      18.71753    27.16215    20.55539    -0.20511    -0.08319     0.05238
  n-local   377.10082   377.10082   377.10082     0.00000     0.00000     0.00000
  augment    17.15695    17.15695    17.15695     0.00000     0.00000     0.00000
  Kinetic   624.94112   619.46535   620.27470    -0.50831     0.01465     0.29992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.98904     7.60717     8.81555    -1.81702    -1.25768    -0.23453
  in kB       3.13655     2.38865     2.76808    -0.57054    -0.39491    -0.07364
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.73 kB
  Total+kin.     5.167       4.204       4.807      -0.592      -0.298       0.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95296873 eV

  energy  without entropy=     -460.70293020  energy(sigma->0) =     -460.82794946
 
 d Force =-0.7329471E-02[-0.248E-01, 0.101E-01]  d Energy =-0.7316827E-02-0.126E-04
 d Force =-0.8665525E-02[-0.457E-01, 0.283E-01]  d Ewald  =-0.8658651E-02-0.687E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.952969  see above
  kinetic energy EKIN   =         9.364744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.96 K)
  nose potential ES     =        -9.763651
  nose kinetic   EPS    =         0.000061
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351814 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5470
    FEWALD:  cpu time    0.0237: real time    0.0247

 real space projection operators:
  total allocation   :       6402.89 KBytes
  max/ min on nodes  :        803.24        796.33

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9530: real time    6.3356


--------------------------------------- Iteration   3453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1334
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4934: real time    1.4947
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6692: real time    1.7237

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.4257230E-02  (-0.7642309E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0623445 magnetization 

  free energy =  -0.460948711433E+03  energy without entropy=  -0.460698575381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0613: real time    1.0615
       DOS:  cpu time    0.0024: real time    0.0422
    CHARGE:  cpu time    0.0591: real time    0.0643
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.3096

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5598406E-05  (-0.5579629E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0623437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775

  free energy =  -0.460948717031E+03  energy without entropy=  -0.460698578054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1183
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8458: real time    0.8460
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9715: real time    0.9926

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2545994E-07  (-0.1078335E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0623437 magnetization 

  free energy =  -0.460948717057E+03  energy without entropy=  -0.460698579204E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.74464  -628.30931  -624.92749    -1.22380    -1.11958    -0.48492
  Hartree     6.21987     2.68619     6.04592     0.14161    -0.03863    -0.06114
  E(xc)    -439.66570  -439.53322  -439.52530     0.01215    -0.00713    -0.00749
  Local      18.82374    27.01615    20.55240    -0.23215    -0.06441     0.02106
  n-local   377.13831   377.13831   377.13831     0.00000     0.00000     0.00000
  augment    17.15818    17.15818    17.15818     0.00000     0.00000     0.00000
  Kinetic   624.93587   619.49948   620.30335    -0.52434     0.01002     0.25325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.95414     7.74430     8.83388    -1.82653    -1.21974    -0.27924
  in kB       3.12560     2.43171     2.77383    -0.57353    -0.38300    -0.08768
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.74 kB
  Total+kin.     5.151       4.246       4.818      -0.594      -0.290       0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94871706 eV

  energy  without entropy=     -460.69857920  energy(sigma->0) =     -460.82364813
 
 d Force =-0.4259906E-02[-0.218E-01, 0.133E-01]  d Energy =-0.4251675E-02-0.823E-05
 d Force =-0.6345692E-02[-0.434E-01, 0.307E-01]  d Ewald  =-0.6339184E-02-0.651E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.948717  see above
  kinetic energy EKIN   =         9.369169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.10 K)
  nose potential ES     =        -9.772645
  nose kinetic   EPS    =         0.000329
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351864 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.5625
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.87 KBytes
  max/ min on nodes  :        803.20        796.80

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8711: real time    6.2876


--------------------------------------- Iteration   3454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0290
     EDDAV:  cpu time    1.5040: real time    1.5046
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6802: real time    1.7233

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1503478E-02  (-0.1043247E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0624937 magnetization 

  free energy =  -0.460947213553E+03  energy without entropy=  -0.460696937278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0385: real time    1.0387
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2300: real time    1.2495

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5390826E-05  (-0.5376824E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0624868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  0.6217

  free energy =  -0.460947218944E+03  energy without entropy=  -0.460696939517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8612: real time    0.8614
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9855: real time    1.0024

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1878016E-07  (-0.1005552E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0624868 magnetization 

  free energy =  -0.460947218963E+03  energy without entropy=  -0.460696941174E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0610
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.86452  -628.16991  -624.94299    -1.20008    -1.10452    -0.47058
  Hartree     6.15909     2.76459     6.03137     0.15399    -0.03166    -0.04807
  E(xc)    -439.66915  -439.54017  -439.53147     0.01288    -0.00627    -0.00625
  Local      18.94342    26.87007    20.53675    -0.25325    -0.04092    -0.00638
  n-local   377.17239   377.17239   377.17239     0.00000     0.00000     0.00000
  augment    17.15931    17.15931    17.15931     0.00000     0.00000     0.00000
  Kinetic   624.92505   619.53517   620.33073    -0.54305     0.00720     0.20600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.91409     7.87994     8.84459    -1.82952    -1.17617    -0.32529
  in kB       3.11302     2.47430     2.77720    -0.57447    -0.36932    -0.10214
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.75 kB
  Total+kin.     5.136       4.290       4.829      -0.594      -0.280       0.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94721896 eV

  energy  without entropy=     -460.69694117  energy(sigma->0) =     -460.82208007
 
 d Force =-0.1558942E-02[-0.193E-01, 0.161E-01]  d Energy =-0.1498094E-02-0.608E-04
 d Force =-0.4013498E-02[-0.411E-01, 0.331E-01]  d Ewald  =-0.4007884E-02-0.561E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.947219  see above
  kinetic energy EKIN   =         9.383111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.53 K)
  nose potential ES     =        -9.788712
  nose kinetic   EPS    =         0.000792
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352027 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5784
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        802.62        796.60

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8802: real time    6.2583


--------------------------------------- Iteration   3455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9884: real time    0.9886
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.1640: real time    1.2027

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7607669E-03  (-0.7573053E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626306 magnetization 

  free energy =  -0.460947979711E+03  energy without entropy=  -0.460697510953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.1291: real time    1.1296
       DOS:  cpu time    0.0024: real time    0.0275
    CHARGE:  cpu time    0.0574: real time    0.0738
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.3144: real time    1.3771

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2186486E-05  (-0.2153686E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6630
  0.6630

  free energy =  -0.460947981898E+03  energy without entropy=  -0.460697513743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1075
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8067: real time    0.8071
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9228: real time    0.9411

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.3646664E-07  (-0.5659174E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0626267 magnetization 

  free energy =  -0.460947981861E+03  energy without entropy=  -0.460697513943E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.99093  -628.03151  -624.95325    -1.17141    -1.08909    -0.45950
  Hartree     6.09307     2.84396     6.02054     0.16453    -0.02622    -0.03661
  E(xc)    -439.67187  -439.54552  -439.53853     0.01377    -0.00540    -0.00488
  Local      19.07829    26.72268    20.51068    -0.26813    -0.01297    -0.02971
  n-local   377.19351   377.19351   377.19351     0.00000     0.00000     0.00000
  augment    17.16042    17.16042    17.16042     0.00000     0.00000     0.00000
  Kinetic   624.90991   619.57267   620.35574    -0.56433     0.00622     0.15836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86090     8.00471     8.83762    -1.82558    -1.12747    -0.37233
  in kB       3.09632     2.51348     2.77501    -0.57323    -0.35402    -0.11691
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.76 kB
  Total+kin.     5.119       4.332       4.835      -0.592      -0.270       0.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94798186 eV

  energy  without entropy=     -460.69751394  energy(sigma->0) =     -460.82274790
 
 d Force = 0.7485287E-03[-0.171E-01, 0.186E-01]  d Energy = 0.7628981E-03-0.144E-04
 d Force =-0.1733858E-02[-0.389E-01, 0.354E-01]  d Ewald  =-0.1728799E-02-0.506E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.947982  see above
  kinetic energy EKIN   =         9.405884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.24 K)
  nose potential ES     =        -9.811507
  nose kinetic   EPS    =         0.001405
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352200 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5482
    FEWALD:  cpu time    0.0235: real time    0.0242

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        803.12        796.91

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.3822: real time    5.7633


--------------------------------------- Iteration   3456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1174
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.9143: real time    0.9145
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.0898: real time    1.1283

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.2700767E-02  (-0.7049240E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627652 magnetization 

  free energy =  -0.460950682665E+03  energy without entropy=  -0.460699961606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1283: real time    1.1287
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3165: real time    1.3338

 eigenvalue-minimisations  :   592
 total energy-change (2. order) :-0.2151713E-05  (-0.2139949E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6448
  0.6448

  free energy =  -0.460950684817E+03  energy without entropy=  -0.460699963226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1128
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8461: real time    0.8463
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9707: real time    0.9870

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.1693297E-07  (-0.5300438E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0627540 magnetization 

  free energy =  -0.460950684800E+03  energy without entropy=  -0.460699964122E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.12353  -627.89348  -624.95914    -1.13769    -1.07347    -0.45152
  Hartree     6.02389     2.92387     6.01306     0.17316    -0.02228    -0.02671
  E(xc)    -439.67374  -439.54945  -439.54623     0.01480    -0.00454    -0.00341
  Local      19.22589    26.57354    20.47583    -0.27664     0.01905    -0.04902
  n-local   377.22431   377.22431   377.22431     0.00000     0.00000     0.00000
  augment    17.16144    17.16144    17.16144     0.00000     0.00000     0.00000
  Kinetic   624.89092   619.61230   620.37755    -0.58816     0.00718     0.11084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.81769     8.14104     8.83533    -1.81454    -1.07406    -0.41984
  in kB       3.08275     2.55628     2.77429    -0.56976    -0.33726    -0.13183
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.78 kB
  Total+kin.     5.107       4.380       4.844      -0.589      -0.260       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95068480 eV

  energy  without entropy=     -460.69996412  energy(sigma->0) =     -460.82532446
 
 d Force = 0.2704147E-02[-0.152E-01, 0.206E-01]  d Energy = 0.2702939E-02 0.121E-05
 d Force = 0.4456565E-03[-0.368E-01, 0.377E-01]  d Ewald  = 0.4498157E-03-0.416E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.950685  see above
  kinetic energy EKIN   =         9.436642
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.19 K)
  nose potential ES     =        -9.840468
  nose kinetic   EPS    =         0.002104
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352408 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5522
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        803.20        796.64

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.4663: real time    5.8146


--------------------------------------- Iteration   3457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1169
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4843: real time    1.4848
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0045: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.6605: real time    1.7011

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.4231881E-02  (-0.6664846E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0628714 magnetization 

  free energy =  -0.460954916697E+03  energy without entropy=  -0.460703873470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0633: real time    1.0635
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2661

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3780418E-05  (-0.3754966E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0628615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.460954920478E+03  energy without entropy=  -0.460703877388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8411: real time    0.8415
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9660: real time    0.9823

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.5989932E-08  (-0.7846390E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0628615 magnetization 

  free energy =  -0.460954920484E+03  energy without entropy=  -0.460703878019E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1236
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.26191  -627.75514  -624.96156    -1.09893    -1.05773    -0.44646
  Hartree     5.95000     3.00478     6.00816     0.17982    -0.01974    -0.01854
  E(xc)    -439.67470  -439.55230  -439.55405     0.01593    -0.00373    -0.00193
  Local      19.38753    26.42143    20.43412    -0.27873     0.05463    -0.06410
  n-local   377.24985   377.24985   377.24985     0.00000     0.00000     0.00000
  augment    17.16230    17.16230    17.16230     0.00000     0.00000     0.00000
  Kinetic   624.86904   619.65391   620.39554    -0.61436     0.01002     0.06362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.77062     8.27333     8.82288    -1.79626    -1.01654    -0.46741
  in kB       3.06797     2.59782     2.77038    -0.56403    -0.31919    -0.14677
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.79 kB
  Total+kin.     5.096       4.428       4.851      -0.583      -0.249      -0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95492048 eV

  energy  without entropy=     -460.70387802  energy(sigma->0) =     -460.82939925
 
 d Force = 0.4215022E-02[-0.139E-01, 0.223E-01]  d Energy = 0.4235684E-02-0.207E-04
 d Force = 0.2476713E-02[-0.349E-01, 0.399E-01]  d Ewald  = 0.2479659E-02-0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2199


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.954920  see above
  kinetic energy EKIN   =         9.474268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.36 K)
  nose potential ES     =        -9.874837
  nose kinetic   EPS    =         0.002812
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352678 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5542
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        802.70        796.45

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8590: real time    6.2211


--------------------------------------- Iteration   3458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5255: real time    1.5258
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7020: real time    1.7413

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5181112E-02  (-0.6349581E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0629651 magnetization 

  free energy =  -0.460960101590E+03  energy without entropy=  -0.460708658019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3933636E-05  (-0.3914513E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0629619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.460960105524E+03  energy without entropy=  -0.460708663860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8636: real time    0.8639
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9891: real time    1.0069

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.9097676E-08  (-0.8259516E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0629619 magnetization 

  free energy =  -0.460960105533E+03  energy without entropy=  -0.460708663674E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.40564  -627.61583  -624.96152    -1.05520    -1.04191    -0.44409
  Hartree     5.87359     3.08629     6.00549     0.18445    -0.01857    -0.01213
  E(xc)    -439.67482  -439.55458  -439.56145     0.01713    -0.00301    -0.00051
  Local      19.56061    26.26586    20.38709    -0.27439     0.09330    -0.07503
  n-local   377.26948   377.26948   377.26948     0.00000     0.00000     0.00000
  augment    17.16313    17.16313    17.16313     0.00000     0.00000     0.00000
  Kinetic   624.84449   619.69823   620.40970    -0.64282     0.01491     0.01724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.71934     8.40110     8.80043    -1.77083    -0.95527    -0.51451
  in kB       3.05187     2.63794     2.76333    -0.55604    -0.29996    -0.16156
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.81 kB
  Total+kin.     5.086       4.477       4.856      -0.575      -0.237      -0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96010553 eV

  energy  without entropy=     -460.70866367  energy(sigma->0) =     -460.83438460
 
 d Force = 0.5205957E-02[-0.131E-01, 0.235E-01]  d Energy = 0.5185049E-02 0.209E-04
 d Force = 0.4361820E-02[-0.332E-01, 0.419E-01]  d Ewald  = 0.4364096E-02-0.228E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2106


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.960106  see above
  kinetic energy EKIN   =         9.517399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.70 K)
  nose potential ES     =        -9.913685
  nose kinetic   EPS    =         0.003451
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352941 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6041
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        802.46        796.21

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9446: real time    6.3465


--------------------------------------- Iteration   3459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1203
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.3309: real time    1.3312
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5074: real time    1.5483

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.5717007E-02  (-0.5998402E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630636 magnetization 

  free energy =  -0.460965822531E+03  energy without entropy=  -0.460713898464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0970: real time    1.0974
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2878: real time    1.3069

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2896436E-05  (-0.2866422E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5839
  0.5839

  free energy =  -0.460965825427E+03  energy without entropy=  -0.460713901614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.7962: real time    0.7964
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9211: real time    0.9380

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.6865776E-08  (-0.6384599E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0630552 magnetization 

  free energy =  -0.460965825420E+03  energy without entropy=  -0.460713903000E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3353
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.55416  -627.47484  -624.96008    -1.00669    -1.02592    -0.44416
  Hartree     5.79286     3.16885     6.00407     0.18702    -0.01868    -0.00759
  E(xc)    -439.67445  -439.55689  -439.56798     0.01840    -0.00240     0.00081
  Local      19.74660    26.10567    20.33687    -0.26379     0.13439    -0.08176
  n-local   377.29087   377.29087   377.29087     0.00000     0.00000     0.00000
  augment    17.16389    17.16389    17.16389     0.00000     0.00000     0.00000
  Kinetic   624.81775   619.74514   620.41997    -0.67315     0.02180    -0.02809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.67186     8.53120     8.77611    -1.73821    -0.89080    -0.56079
  in kB       3.03696     2.67879     2.75569    -0.54580    -0.27971    -0.17609
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.82 kB
  Total+kin.     5.078       4.527       4.861      -0.565      -0.225      -0.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96582542 eV

  energy  without entropy=     -460.71390300  energy(sigma->0) =     -460.83986421
 
 d Force = 0.5716912E-02[-0.128E-01, 0.242E-01]  d Energy = 0.5719887E-02-0.298E-05
 d Force = 0.6096670E-02[-0.316E-01, 0.438E-01]  d Ewald  = 0.6097725E-02-0.106E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1935


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.965825  see above
  kinetic energy EKIN   =         9.564573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.17 K)
  nose potential ES     =        -9.955947
  nose kinetic   EPS    =         0.003950
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353250 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5664
    FEWALD:  cpu time    0.0244: real time    0.0247

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        802.19        797.11

    ORTHCH:  cpu time    0.1013: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.6935: real time    6.0641


--------------------------------------- Iteration   3460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1620: real time    1.1622
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3383: real time    1.3769

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.5738857E-02  (-0.6124635E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631564 magnetization 

  free energy =  -0.460971564284E+03  energy without entropy=  -0.460719076982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.1051: real time    1.1053
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2958: real time    1.3138

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2678342E-05  (-0.2644998E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5665
  0.5665

  free energy =  -0.460971566962E+03  energy without entropy=  -0.460719079743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8343: real time    0.8345
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9577: real time    0.9728

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2672459E-07  (-0.7110899E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0631468 magnetization 

  free energy =  -0.460971566935E+03  energy without entropy=  -0.460719080138E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2957: real time    0.2958
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.70690  -627.33153  -624.95836    -0.95366    -1.00964    -0.44643
  Hartree     5.71003     3.25202     6.00355     0.18753    -0.01996    -0.00493
  E(xc)    -439.67406  -439.55977  -439.57333     0.01976    -0.00189     0.00202
  Local      19.94287    25.94053    20.28489    -0.24719     0.17723    -0.08444
  n-local   377.31605   377.31605   377.31605     0.00000     0.00000     0.00000
  augment    17.16465    17.16465    17.16465     0.00000     0.00000     0.00000
  Kinetic   624.78853   619.79510   620.42674    -0.70507     0.03078    -0.07189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62968     8.66556     8.75271    -1.69863    -0.82347    -0.60567
  in kB       3.02372     2.72098     2.74835    -0.53337    -0.25857    -0.19018
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.84 kB
  Total+kin.     5.072       4.580       4.866      -0.553      -0.214      -0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97156694 eV

  energy  without entropy=     -460.71908014  energy(sigma->0) =     -460.84532354
 
 d Force = 0.5753716E-02[-0.129E-01, 0.244E-01]  d Energy = 0.5741515E-02 0.122E-04
 d Force = 0.7702599E-02[-0.301E-01, 0.455E-01]  d Ewald  = 0.7702339E-02 0.260E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.971567  see above
  kinetic energy EKIN   =         9.614216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.71 K)
  nose potential ES     =       -10.000460
  nose kinetic   EPS    =         0.004254
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353557 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5503
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.42        797.46

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.5782: real time    5.9140


--------------------------------------- Iteration   3461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5399: real time    1.5402
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7158: real time    1.7531

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5368389E-02  (-0.6690626E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632437 magnetization 

  free energy =  -0.460976935351E+03  energy without entropy=  -0.460723807960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1308
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0612: real time    1.0613
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2447: real time    1.2852

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5976568E-05  (-0.5958698E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756

  free energy =  -0.460976941327E+03  energy without entropy=  -0.460723811315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1082
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8963: real time    0.8965
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0178: real time    1.0332

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4280173E-07  (-0.1088526E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0632360 magnetization 

  free energy =  -0.460976941370E+03  energy without entropy=  -0.460723814008E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2282: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.86322  -627.18529  -624.95749    -0.89647    -0.99284    -0.45059
  Hartree     5.62379     3.33623     6.00286     0.18610    -0.02217    -0.00423
  E(xc)    -439.67419  -439.56358  -439.57734     0.02121    -0.00145     0.00316
  Local      20.15028    25.76945    20.23335    -0.22511     0.22096    -0.08307
  n-local   377.34134   377.34134   377.34134     0.00000     0.00000     0.00000
  augment    17.16539    17.16539    17.16539     0.00000     0.00000     0.00000
  Kinetic   624.75718   619.84784   620.43040    -0.73811     0.04180    -0.11395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58909     8.79989     8.72702    -1.65237    -0.75369    -0.64867
  in kB       3.01097     2.76316     2.74028    -0.51884    -0.23666    -0.20368
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.86 kB
  Total+kin.     5.068       4.633       4.869      -0.540      -0.202      -0.073


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97694137 eV

  energy  without entropy=     -460.72381401  energy(sigma->0) =     -460.85037769
 
 d Force = 0.5371201E-02[-0.134E-01, 0.242E-01]  d Energy = 0.5374435E-02-0.323E-05
 d Force = 0.9218709E-02[-0.287E-01, 0.471E-01]  d Ewald  = 0.9217021E-02 0.169E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.976941  see above
  kinetic energy EKIN   =         9.664728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.28 K)
  nose potential ES     =       -10.045999
  nose kinetic   EPS    =         0.004331
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353881 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5725
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.53 KBytes
  max/ min on nodes  :        803.05        797.30

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9722: real time    6.3666


--------------------------------------- Iteration   3462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1184
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5268: real time    1.5271
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7031: real time    1.7418

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4684735E-02  (-0.6847035E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633289 magnetization 

  free energy =  -0.460981626062E+03  energy without entropy=  -0.460727786656E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1165
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0619: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5188067E-05  (-0.5152377E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5498
  0.5498

  free energy =  -0.460981631250E+03  energy without entropy=  -0.460727794277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8867: real time    0.8869
       DOS:  cpu time    0.0023: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.0133: real time    1.0351

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1166836E-07  (-0.1043432E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0633199 magnetization 

  free energy =  -0.460981631262E+03  energy without entropy=  -0.460727793600E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3338: real time    0.3379
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2962: real time    0.2964
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -628.02244  -627.03559  -624.95867    -0.83554    -0.97526    -0.45639
  Hartree     5.53643     3.42084     6.00209     0.18268    -0.02503    -0.00547
  E(xc)    -439.67526  -439.56852  -439.58005     0.02272    -0.00104     0.00425
  Local      20.36607    25.59246    20.18317    -0.19787     0.26463    -0.07784
  n-local   377.36660   377.36660   377.36660     0.00000     0.00000     0.00000
  augment    17.16608    17.16608    17.16608     0.00000     0.00000     0.00000
  Kinetic   624.72288   619.90372   620.43168    -0.77186     0.05488    -0.15388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54887     8.93410     8.69940    -1.59986    -0.68182    -0.68933
  in kB       2.99834     2.80530     2.73161    -0.50236    -0.21409    -0.21645
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.87 kB
  Total+kin.     5.065       4.687       4.872      -0.525      -0.190      -0.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98163126 eV

  energy  without entropy=     -460.72779360  energy(sigma->0) =     -460.85471243
 
 d Force = 0.4659114E-02[-0.143E-01, 0.236E-01]  d Energy = 0.4689892E-02-0.308E-04
 d Force = 0.1071221E-01[-0.273E-01, 0.487E-01]  d Ewald  = 0.1070920E-01 0.301E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.981631  see above
  kinetic energy EKIN   =         9.714548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.83 K)
  nose potential ES     =       -10.091317
  nose kinetic   EPS    =         0.004174
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354226 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.5822
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        802.70        796.88

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9498: real time    6.3386


--------------------------------------- Iteration   3463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4248: real time    1.4252
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6006: real time    1.6388

 eigenvalue-minimisations  :   796
 total energy-change (2. order) :-0.3669954E-02  (-0.6904074E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634121 magnetization 

  free energy =  -0.460985301204E+03  energy without entropy=  -0.460730700595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1201
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2664: real time    1.2875

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3945387E-05  (-0.3915831E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  0.5756

  free energy =  -0.460985305149E+03  energy without entropy=  -0.460730703182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1123
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8451: real time    0.8453
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9694: real time    0.9853

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.3708010E-08  (-0.8565810E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0634040 magnetization 

  free energy =  -0.460985305145E+03  energy without entropy=  -0.460730705759E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.18387  -626.88202  -624.96307    -0.77138    -0.95655    -0.46355
  Hartree     5.44610     3.50645     5.99994     0.17739    -0.02850    -0.00869
  E(xc)    -439.67730  -439.57453  -439.58165     0.02422    -0.00064     0.00526
  Local      20.59154    25.40863    20.13671    -0.16612     0.30753    -0.06884
  n-local   377.38500   377.38500   377.38500     0.00000     0.00000     0.00000
  augment    17.16673    17.16673    17.16673     0.00000     0.00000     0.00000
  Kinetic   624.68583   619.96225   620.43132    -0.80570     0.06993    -0.19158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50253     9.06104     8.66349    -1.54159    -0.60823    -0.72739
  in kB       2.98379     2.84516     2.72033    -0.48406    -0.19098    -0.22840
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.89 kB
  Total+kin.     5.059       4.739       4.870      -0.508      -0.177      -0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98530515 eV

  energy  without entropy=     -460.73070576  energy(sigma->0) =     -460.85800545
 
 d Force = 0.3657585E-02[-0.154E-01, 0.227E-01]  d Energy = 0.3673884E-02-0.163E-04
 d Force = 0.1225972E-01[-0.258E-01, 0.504E-01]  d Ewald  = 0.1225569E-01 0.403E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.985305  see above
  kinetic energy EKIN   =         9.762150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.30 K)
  nose potential ES     =       -10.135184
  nose kinetic   EPS    =         0.003801
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354539 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.6035
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        802.77        797.54

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.8185: real time    6.2189


--------------------------------------- Iteration   3464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5182: real time    1.5185
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6946: real time    1.7323

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.2451683E-02  (-0.7289513E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634929 magnetization 

  free energy =  -0.460987756832E+03  energy without entropy=  -0.460732363568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2486: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6229209E-05  (-0.6196180E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5563
  0.5563

  free energy =  -0.460987763061E+03  energy without entropy=  -0.460732371027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1097
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8680: real time    0.8683
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9926: real time    1.0078

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2660454E-07  (-0.1209518E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0634865 magnetization 

  free energy =  -0.460987763088E+03  energy without entropy=  -0.460732370214E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.34677  -626.72426  -624.97187    -0.70455    -0.93636    -0.47180
  Hartree     5.35504     3.59243     5.99623     0.17027    -0.03235    -0.01384
  E(xc)    -439.68002  -439.58134  -439.58253     0.02567    -0.00026     0.00621
  Local      20.82373    25.21837    20.09517    -0.13047     0.34881    -0.05625
  n-local   377.40631   377.40631   377.40631     0.00000     0.00000     0.00000
  augment    17.16736    17.16736    17.16736     0.00000     0.00000     0.00000
  Kinetic   624.64542   620.02318   620.43034    -0.83915     0.08681    -0.22678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45956     9.19054     8.62951    -1.47824    -0.53335    -0.76246
  in kB       2.97030     2.88583     2.70966    -0.46417    -0.16747    -0.23941
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.90 kB
  Total+kin.     5.054       4.792       4.868      -0.490      -0.165      -0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98776309 eV

  energy  without entropy=     -460.73237021  energy(sigma->0) =     -460.86006665
 
 d Force = 0.2471028E-02[-0.166E-01, 0.216E-01]  d Energy = 0.2457942E-02 0.131E-04
 d Force = 0.1394440E-01[-0.242E-01, 0.521E-01]  d Ewald  = 0.1393872E-01 0.568E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.987763  see above
  kinetic energy EKIN   =         9.806139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.67 K)
  nose potential ES     =       -10.176428
  nose kinetic   EPS    =         0.003257
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354795 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5708
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        803.09        797.50

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9271: real time    6.2900


--------------------------------------- Iteration   3465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1181
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5458: real time    1.5460
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7223: real time    1.7597

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1133599E-02  (-0.7523563E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635713 magnetization 

  free energy =  -0.460988896661E+03  energy without entropy=  -0.460732707349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0602: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6077858E-05  (-0.6050184E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  0.5924

  free energy =  -0.460988902738E+03  energy without entropy=  -0.460732711286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1051: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9301: real time    0.9306
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0635: real time    1.0843

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3126979E-07  (-0.1153868E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0635659 magnetization 

  free energy =  -0.460988902770E+03  energy without entropy=  -0.460732713688E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.51042  -626.56218  -624.98617    -0.63565    -0.91429    -0.48092
  Hartree     5.26178     3.67907     5.99024     0.16148    -0.03625    -0.02101
  E(xc)    -439.68284  -439.58845  -439.58320     0.02703     0.00002     0.00709
  Local      21.06339    25.02142    20.06014    -0.09175     0.38746    -0.04013
  n-local   377.42784   377.42784   377.42784     0.00000     0.00000     0.00000
  augment    17.16797    17.16797    17.16797     0.00000     0.00000     0.00000
  Kinetic   624.60188   620.08544   620.42973    -0.87152     0.10522    -0.25947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41810     9.31962     8.59506    -1.41042    -0.45783    -0.79442
  in kB       2.95728     2.92636     2.69884    -0.44287    -0.14376    -0.24945
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.92 kB
  Total+kin.     5.049       4.844       4.864      -0.471      -0.153      -0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98890277 eV

  energy  without entropy=     -460.73271369  energy(sigma->0) =     -460.86080823
 
 d Force = 0.1130100E-02[-0.180E-01, 0.203E-01]  d Energy = 0.1139682E-02-0.958E-05
 d Force = 0.1586623E-01[-0.223E-01, 0.540E-01]  d Ewald  = 0.1585924E-01 0.700E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2798


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.988903  see above
  kinetic energy EKIN   =         9.845224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.89 K)
  nose potential ES     =       -10.213961
  nose kinetic   EPS    =         0.002600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355040 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3810: real time    0.6047
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6395.78 KBytes
  max/ min on nodes  :        803.36        797.54

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0248: real time    6.5172


--------------------------------------- Iteration   3466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1229
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5085: real time    1.5088
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6847: real time    1.7264

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.2777884E-03  (-0.7742076E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636513 magnetization 

  free energy =  -0.460988624950E+03  energy without entropy=  -0.460731665552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5504922E-05  (-0.5484594E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5794
  0.5794

  free energy =  -0.460988630455E+03  energy without entropy=  -0.460731670908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1073: real time    0.1310
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8831: real time    0.8833
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0186: real time    1.0429

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3054083E-07  (-0.1095528E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636463 magnetization 

  free energy =  -0.460988630485E+03  energy without entropy=  -0.460731670190E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0693: real time    0.0693
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.67410  -626.39575  -625.00702    -0.56533    -0.88993    -0.49067
  Hartree     5.16843     3.76573     5.98155     0.15108    -0.04016    -0.03003
  E(xc)    -439.68513  -439.59525  -439.58419     0.02830     0.00016     0.00795
  Local      21.30763    24.81860    20.03290    -0.05065     0.42286    -0.02079
  n-local   377.44668   377.44668   377.44668     0.00000     0.00000     0.00000
  augment    17.16864    17.16864    17.16864     0.00000     0.00000     0.00000
  Kinetic   624.55478   620.14861   620.43049    -0.90222     0.12493    -0.28952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.37544     9.44576     8.55755    -1.33883    -0.38214    -0.82306
  in kB       2.94388     2.96596     2.68707    -0.42039    -0.11999    -0.25844
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.93 kB
  Total+kin.     5.042       4.895       4.856      -0.452      -0.141      -0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98863049 eV

  energy  without entropy=     -460.73167019  energy(sigma->0) =     -460.86015034
 
 d Force =-0.2613757E-03[-0.194E-01, 0.189E-01]  d Energy =-0.2722842E-03 0.109E-04
 d Force = 0.1811793E-01[-0.200E-01, 0.563E-01]  d Ewald  = 0.1810968E-01 0.825E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2493


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.988630  see above
  kinetic energy EKIN   =         9.878324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.91 K)
  nose potential ES     =       -10.246821
  nose kinetic   EPS    =         0.001904
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355223 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3811: real time    0.6361
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        803.83        796.64

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9405: real time    6.4485


--------------------------------------- Iteration   3467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1258
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5488: real time    1.5494
       DOS:  cpu time    0.0026: real time    0.0043
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7254: real time    1.7743

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1522775E-02  (-0.8565402E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0637242 magnetization 

  free energy =  -0.460987107680E+03  energy without entropy=  -0.460729435354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1176
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0591: real time    1.0594
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2523: real time    1.2696

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8214024E-05  (-0.8191649E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0637175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5762
  0.5762

  free energy =  -0.460987115894E+03  energy without entropy=  -0.460729439196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9518: real time    0.9525
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0778: real time    1.0993

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6971231E-07  (-0.1563709E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0637175 magnetization 

  free energy =  -0.460987115964E+03  energy without entropy=  -0.460729442439E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3335: real time    0.3336
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.83712  -626.22515  -625.03537    -0.49425    -0.86291    -0.50085
  Hartree     5.07356     3.85265     5.96957     0.13933    -0.04362    -0.04093
  E(xc)    -439.68647  -439.60111  -439.58595     0.02945     0.00017     0.00879
  Local      21.55717    24.61014    20.01472    -0.00819     0.45395     0.00170
  n-local   377.46625   377.46625   377.46625     0.00000     0.00000     0.00000
  augment    17.16925    17.16925    17.16925     0.00000     0.00000     0.00000
  Kinetic   624.50418   620.21119   620.43360    -0.93051     0.14546    -0.31715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.33533     9.57172     8.52057    -1.26417    -0.30695    -0.84845
  in kB       2.93129     3.00552     2.67545    -0.39695    -0.09638    -0.26641
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.94 kB
  Total+kin.     5.036       4.946       4.846      -0.431      -0.129      -0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98711596 eV

  energy  without entropy=     -460.72944244  energy(sigma->0) =     -460.85827920
 
 d Force =-0.1528447E-02[-0.206E-01, 0.176E-01]  d Energy =-0.1514521E-02-0.139E-04
 d Force = 0.2079587E-01[-0.173E-01, 0.589E-01]  d Ewald  = 0.2078630E-01 0.957E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2262


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.987116  see above
  kinetic energy EKIN   =         9.904678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.73 K)
  nose potential ES     =       -10.274190
  nose kinetic   EPS    =         0.001239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355388 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5985
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.29 KBytes
  max/ min on nodes  :        803.95        796.56

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0828: real time    6.5262


--------------------------------------- Iteration   3468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1223
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5664: real time    1.5669
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7419: real time    1.7846

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2683521E-02  (-0.9384296E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0637845 magnetization 

  free energy =  -0.460984432373E+03  energy without entropy=  -0.460726130745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1118: real time    0.1316
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0707: real time    1.0712
       DOS:  cpu time    0.0024: real time    0.0110
    CHARGE:  cpu time    0.0586: real time    0.0720
    MIXING:  cpu time    0.0047: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    1.2746: real time    1.3556

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8235036E-05  (-0.8230901E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0637830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.460984440608E+03  energy without entropy=  -0.460726139172E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.2881
    SETDIJ:  cpu time    0.0263: real time    0.0358
     EDDAV:  cpu time    0.9522: real time    0.9585
       DOS:  cpu time    0.0024: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time    1.0612: real time    1.2824

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7828976E-07  (-0.1482786E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0637830 magnetization 

  free energy =  -0.460984440686E+03  energy without entropy=  -0.460726138765E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3354: real time    0.3400
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2956: real time    0.2961
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.99886  -626.05070  -625.07207    -0.42307    -0.83288    -0.51132
  Hartree     4.97959     3.93896     5.95422     0.12641    -0.04649    -0.05361
  E(xc)    -439.68670  -439.60559  -439.58869     0.03044     0.00010     0.00961
  Local      21.80885    24.39751    20.00621     0.03481     0.48003     0.02714
  n-local   377.49229   377.49229   377.49229     0.00000     0.00000     0.00000
  augment    17.16984    17.16984    17.16984     0.00000     0.00000     0.00000
  Kinetic   624.44964   620.27275   620.44006    -0.95594     0.16650    -0.34248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.30315     9.70357     8.49036    -1.18735    -0.23273    -0.87065
  in kB       2.92118     3.04691     2.66597    -0.37283    -0.07308    -0.27339
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.95 kB
  Total+kin.     5.031       4.997       4.837      -0.410      -0.117      -0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98444069 eV

  energy  without entropy=     -460.72613876  energy(sigma->0) =     -460.85528973
 
 d Force =-0.2686747E-02[-0.218E-01, 0.164E-01]  d Energy =-0.2675278E-02-0.115E-04
 d Force = 0.2398704E-01[-0.140E-01, 0.620E-01]  d Ewald  = 0.2397665E-01 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2140


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.984441  see above
  kinetic energy EKIN   =         9.923683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.32 K)
  nose potential ES     =       -10.295418
  nose kinetic   EPS    =         0.000674
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355501 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5813
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        803.71        796.33

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0603: real time    6.7795


--------------------------------------- Iteration   3469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1182
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    1.5376: real time    1.5386
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7137: real time    1.7537

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3616629E-02  (-0.1008425E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638486 magnetization 

  free energy =  -0.460980823979E+03  energy without entropy=  -0.460722008613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1123
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.0727: real time    1.0735
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0612
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6706262E-05  (-0.6672315E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  0.5698

  free energy =  -0.460980830685E+03  energy without entropy=  -0.460722011834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1134
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    0.8963: real time    0.8968
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0097: real time    1.0374

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3730884E-07  (-0.1322996E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0638476 magnetization 

  free energy =  -0.460980830723E+03  energy without entropy=  -0.460722014621E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.15873  -625.87290  -625.11779    -0.35245    -0.79955    -0.52192
  Hartree     4.88458     4.02505     5.93464     0.11248    -0.04858    -0.06800
  E(xc)    -439.68609  -439.60847  -439.59231     0.03122     0.00003     0.01037
  Local      22.06401    24.18116    20.00867     0.07759     0.50047     0.05548
  n-local   377.51657   377.51657   377.51657     0.00000     0.00000     0.00000
  augment    17.17041    17.17041    17.17041     0.00000     0.00000     0.00000
  Kinetic   624.39140   620.33186   620.45071    -0.97799     0.18748    -0.36578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.27064     9.83218     8.45939    -1.10915    -0.16015    -0.88987
  in kB       2.91098     3.08730     2.65625    -0.34827    -0.05029    -0.27942
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.96 kB
  Total+kin.     5.024       5.046       4.824      -0.388      -0.105      -0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98083072 eV

  energy  without entropy=     -460.72201462  energy(sigma->0) =     -460.85142267
 
 d Force =-0.3622124E-02[-0.226E-01, 0.154E-01]  d Energy =-0.3609964E-02-0.122E-04
 d Force = 0.2779900E-01[-0.100E-01, 0.656E-01]  d Ewald  = 0.2778765E-01 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0151

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.980831  see above
  kinetic energy EKIN   =         9.935039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.68 K)
  nose potential ES     =       -10.310036
  nose kinetic   EPS    =         0.000262
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355566 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5644
    FEWALD:  cpu time    0.0235: real time    0.0245

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        803.52        796.45

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9760: real time    6.3828


--------------------------------------- Iteration   3470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5288: real time    1.5293
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7040: real time    1.7430

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.4278530E-02  (-0.1067113E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639159 magnetization 

  free energy =  -0.460976552155E+03  energy without entropy=  -0.460717352388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2621: real time    1.2832

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5338621E-05  (-0.5319266E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5865
  0.5865

  free energy =  -0.460976557494E+03  energy without entropy=  -0.460717359695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.8615: real time    0.8616
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9866: real time    1.0118

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.5346919E-08  (-0.1103525E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639126 magnetization 

  free energy =  -0.460976557499E+03  energy without entropy=  -0.460717358546E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2281
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.31618  -625.69244  -625.17307    -0.28302    -0.76268    -0.53259
  Hartree     4.79099     4.10997     5.91089     0.09756    -0.04968    -0.08410
  E(xc)    -439.68521  -439.60986  -439.59647     0.03177    -0.00002     0.01103
  Local      22.31959    23.96301    20.02224     0.11960     0.51459     0.08666
  n-local   377.53751   377.53751   377.53751     0.00000     0.00000     0.00000
  augment    17.17097    17.17097    17.17097     0.00000     0.00000     0.00000
  Kinetic   624.32898   620.38785   620.46640    -0.99630     0.20801    -0.38719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23515     9.95552     8.42698    -1.03039    -0.08980    -0.90619
  in kB       2.89983     3.12603     2.64607    -0.32354    -0.02820    -0.28454
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.97 kB
  Total+kin.     5.016       5.093       4.808      -0.366      -0.093      -0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97655750 eV

  energy  without entropy=     -460.71735855  energy(sigma->0) =     -460.84695802
 
 d Force =-0.4257019E-02[-0.232E-01, 0.147E-01]  d Energy =-0.4273224E-02 0.162E-04
 d Force = 0.3228301E-01[-0.536E-02, 0.699E-01]  d Ewald  = 0.3227065E-01 0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2207


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.976557  see above
  kinetic energy EKIN   =         9.938731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.79 K)
  nose potential ES     =       -10.317764
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355554 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5629
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6397.85 KBytes
  max/ min on nodes  :        803.67        797.27

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9308: real time    6.3376


--------------------------------------- Iteration   3471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1228
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.5713: real time    1.5722
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7910

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4504376E-02  (-0.1111506E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639691 magnetization 

  free energy =  -0.460972053117E+03  energy without entropy=  -0.460712619969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2254: real time    0.4112
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0735: real time    1.0739
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3910: real time    1.5796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7825257E-05  (-0.7830142E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6910
  0.6910

  free energy =  -0.460972060943E+03  energy without entropy=  -0.460712626070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9420: real time    0.9422
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0707: real time    1.0877

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6201162E-07  (-0.1419555E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0639694 magnetization 

  free energy =  -0.460972061005E+03  energy without entropy=  -0.460712627918E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2956: real time    0.2964
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.47074  -625.51018  -625.23825    -0.21536    -0.72215    -0.54325
  Hartree     4.69702     4.19390     5.88236     0.08196    -0.04968    -0.10165
  E(xc)    -439.68463  -439.61004  -439.60059     0.03212    -0.00010     0.01160
  Local      22.57686    23.74408    20.04764     0.15986     0.52198     0.12042
  n-local   377.56015   377.56015   377.56015     0.00000     0.00000     0.00000
  augment    17.17145    17.17145    17.17145     0.00000     0.00000     0.00000
  Kinetic   624.26264   620.43945   620.48750    -1.01046     0.22745    -0.40703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20125    10.07731     8.39877    -0.95187    -0.02249    -0.91991
  in kB       2.88919     3.16427     2.63721    -0.29889    -0.00706    -0.28885
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.98 kB
  Total+kin.     5.006       5.137       4.792      -0.345      -0.082      -0.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97206100 eV

  energy  without entropy=     -460.71262792  energy(sigma->0) =     -460.84234446
 
 d Force =-0.4516189E-02[-0.233E-01, 0.142E-01]  d Energy =-0.4496494E-02-0.197E-04
 d Force = 0.3748972E-01[ 0.496E-04, 0.749E-01]  d Ewald  = 0.3747669E-01 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.972061  see above
  kinetic energy EKIN   =         9.935027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.68 K)
  nose potential ES     =       -10.318512
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355531 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3752: real time    0.5760
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        804.10        797.03

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1927: real time    6.7683


--------------------------------------- Iteration   3472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5812: real time    1.5818
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7569: real time    1.7994

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4362308E-02  (-0.1132202E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640156 magnetization 

  free energy =  -0.460967698635E+03  energy without entropy=  -0.460708181635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1157
    SETDIJ:  cpu time    0.0258: real time    0.0266
     EDDAV:  cpu time    1.0575: real time    1.0582
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2671

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1012293E-04  (-0.1008310E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.460967708758E+03  energy without entropy=  -0.460708194372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1577: real time    0.1798
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9830: real time    0.9833
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1690: real time    1.1922

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.7787457E-07  (-0.1863961E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640188 magnetization 

  free energy =  -0.460967708836E+03  energy without entropy=  -0.460708192886E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3333: real time    0.3339
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.62196  -625.32716  -625.31348    -0.15001    -0.67792    -0.55390
  Hartree     4.60545     4.27556     5.84938     0.06593    -0.04830    -0.12068
  E(xc)    -439.68461  -439.60944  -439.60409     0.03230    -0.00026     0.01208
  Local      22.83228    23.52699    20.08459     0.19763     0.52205     0.15677
  n-local   377.58162   377.58162   377.58162     0.00000     0.00000     0.00000
  augment    17.17188    17.17188    17.17188     0.00000     0.00000     0.00000
  Kinetic   624.19220   620.48589   620.51436    -1.02029     0.24550    -0.42555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.16536    10.19386     8.37278    -0.87444     0.04107    -0.93128
  in kB       2.87792     3.20087     2.62905    -0.27457     0.01290    -0.29242
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.98 kB
  Total+kin.     4.995       5.179       4.774      -0.323      -0.071      -0.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96770884 eV

  energy  without entropy=     -460.70819289  energy(sigma->0) =     -460.83795086
 
 d Force =-0.4335719E-02[-0.230E-01, 0.143E-01]  d Energy =-0.4352169E-02 0.164E-04
 d Force = 0.4344560E-01[ 0.623E-02, 0.807E-01]  d Ewald  = 0.4343218E-01 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.967709  see above
  kinetic energy EKIN   =         9.924462
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.35 K)
  nose potential ES     =       -10.312370
  nose kinetic   EPS    =         0.000188
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355430 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3747: real time    0.5280
    FEWALD:  cpu time    0.0230: real time    0.0237

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        803.20        797.62

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1529: real time    6.4970


--------------------------------------- Iteration   3473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5822: real time    1.5827
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7581: real time    1.7993

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3777412E-02  (-0.1151479E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640596 magnetization 

  free energy =  -0.460963931346E+03  energy without entropy=  -0.460704483064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1137
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0581: real time    1.0586
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2444: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1063224E-04  (-0.1061671E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6577
  0.6577

  free energy =  -0.460963941978E+03  energy without entropy=  -0.460704495238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9596: real time    0.9601
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0813: real time    1.1023

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.8764209E-07  (-0.1777644E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640628 magnetization 

  free energy =  -0.460963942066E+03  energy without entropy=  -0.460704495876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3334: real time    0.3339
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2944: real time    0.2953
    FORHAR:  cpu time    0.2279: real time    0.2296
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.76945  -625.14456  -625.39874    -0.08743    -0.63007    -0.56457
  Hartree     4.51388     4.35560     5.81103     0.04976    -0.04539    -0.14109
  E(xc)    -439.68482  -439.60853  -439.60645     0.03231    -0.00053     0.01248
  Local      23.08759    23.31247    20.13414     0.23224     0.51450     0.19558
  n-local   377.59706   377.59706   377.59706     0.00000     0.00000     0.00000
  augment    17.17225    17.17225    17.17225     0.00000     0.00000     0.00000
  Kinetic   624.11826   620.52627   620.54664    -1.02578     0.26156    -0.44312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.12328    10.29908     8.34445    -0.79891     0.10007    -0.94072
  in kB       2.86471     3.23391     2.62015    -0.25086     0.03142    -0.29538
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.98 kB
  Total+kin.     4.981       5.216       4.753      -0.302      -0.060      -0.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96394207 eV

  energy  without entropy=     -460.70449588  energy(sigma->0) =     -460.83421897
 
 d Force =-0.3767990E-02[-0.223E-01, 0.148E-01]  d Energy =-0.3766770E-02-0.122E-05
 d Force = 0.5015815E-01[ 0.132E-01, 0.871E-01]  d Ewald  = 0.5014432E-01 0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0121

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.963942  see above
  kinetic energy EKIN   =         9.907703
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.83 K)
  nose potential ES     =       -10.299600
  nose kinetic   EPS    =         0.000529
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355309 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5776
    FEWALD:  cpu time    0.0240: real time    0.0249

 real space projection operators:
  total allocation   :       6396.45 KBytes
  max/ min on nodes  :        803.75        797.19

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0690: real time    6.4712


--------------------------------------- Iteration   3474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1177
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5497: real time    1.5504
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7247: real time    1.7639

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2664409E-02  (-0.1069248E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640929 magnetization 

  free energy =  -0.460961277569E+03  energy without entropy=  -0.460702036215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1126
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0488: real time    1.0493
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2285: real time    1.2550

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5846966E-05  (-0.5848221E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  0.7280

  free energy =  -0.460961283416E+03  energy without entropy=  -0.460702045448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1180
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    0.9398: real time    0.9405
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0705: real time    1.0880

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3358809E-07  (-0.1087051E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0640929 magnetization 

  free energy =  -0.460961283450E+03  energy without entropy=  -0.460702044561E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2950
    FORHAR:  cpu time    0.2277: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.91284  -624.96369  -625.49380    -0.02803    -0.57876    -0.57530
  Hartree     4.42504     4.43264     5.76803     0.03357    -0.04103    -0.16278
  E(xc)    -439.68439  -439.60773  -439.60746     0.03211    -0.00089     0.01278
  Local      23.33924    23.10330    20.19556     0.26326     0.49919     0.23684
  n-local   377.61310   377.61310   377.61310     0.00000     0.00000     0.00000
  augment    17.17253    17.17253    17.17253     0.00000     0.00000     0.00000
  Kinetic   624.04071   620.56019   620.58418    -1.02690     0.27549    -0.46000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08191    10.39885     8.32064    -0.72598     0.15401    -0.94846
  in kB       2.85172     3.26523     2.61268    -0.22796     0.04836    -0.29782
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.98 kB
  Total+kin.     4.966       5.250       4.732      -0.281      -0.050      -0.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96128345 eV

  energy  without entropy=     -460.70204456  energy(sigma->0) =     -460.83166401
 
 d Force =-0.2667539E-02[-0.209E-01, 0.156E-01]  d Energy =-0.2658616E-02-0.892E-05
 d Force = 0.5760349E-01[ 0.209E-01, 0.943E-01]  d Ewald  = 0.5758945E-01 0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.961283  see above
  kinetic energy EKIN   =         9.885730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.14 K)
  nose potential ES     =       -10.280613
  nose kinetic   EPS    =         0.001000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355167 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5633
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6396.99 KBytes
  max/ min on nodes  :        803.87        796.64

    ORTHCH:  cpu time    0.1017: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0138: real time    6.4020


--------------------------------------- Iteration   3475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1205
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5767: real time    1.5773
       DOS:  cpu time    0.0024: real time    0.0050
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7514: real time    1.7958

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1106950E-02  (-0.1093548E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0641080 magnetization 

  free energy =  -0.460960176466E+03  energy without entropy=  -0.460701265432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1239
    SETDIJ:  cpu time    0.0260: real time    0.0285
     EDDAV:  cpu time    1.0715: real time    1.0725
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2572: real time    1.2933

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7545666E-05  (-0.7521966E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0641100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704

  free energy =  -0.460960184012E+03  energy without entropy=  -0.460701274937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    0.9310: real time    0.9316
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0495: real time    1.0777

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3446848E-07  (-0.1456491E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0641100 magnetization 

  free energy =  -0.460960184046E+03  energy without entropy=  -0.460701275131E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3341
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.05178  -624.78600  -625.59826     0.02788    -0.52427    -0.58618
  Hartree     4.33682     4.50708     5.71969     0.01753    -0.03515    -0.18554
  E(xc)    -439.68245  -439.60716  -439.60705     0.03170    -0.00128     0.01295
  Local      23.58846    22.90059    20.26964     0.29041     0.47609     0.28035
  n-local   377.62983   377.62983   377.62983     0.00000     0.00000     0.00000
  augment    17.17270    17.17270    17.17270     0.00000     0.00000     0.00000
  Kinetic   623.96081   620.58674   620.62608    -1.02396     0.28684    -0.47643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04292    10.49229     8.30114    -0.65644     0.20223    -0.95485
  in kB       2.83947     3.29457     2.60655    -0.20612     0.06350    -0.29982
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.98 kB
  Total+kin.     4.952       5.281       4.712      -0.261      -0.041      -0.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96018405 eV

  energy  without entropy=     -460.70127513  energy(sigma->0) =     -460.83072959
 
 d Force =-0.1065140E-02[-0.192E-01, 0.171E-01]  d Energy =-0.1099404E-02 0.343E-04
 d Force = 0.6572537E-01[ 0.293E-01, 0.102E+00]  d Ewald  = 0.6571143E-01 0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2311


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.960184  see above
  kinetic energy EKIN   =         9.859629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.33 K)
  nose potential ES     =       -10.255954
  nose kinetic   EPS    =         0.001550
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354958 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5624
    FEWALD:  cpu time    0.0239: real time    0.0245

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        804.73        796.76

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.2234: real time    6.6596


--------------------------------------- Iteration   3476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1279
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5506: real time    1.5524
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7264: real time    1.7783

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.9381392E-03  (-0.1077301E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641088 magnetization 

  free energy =  -0.460961122151E+03  energy without entropy=  -0.460702637064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1548: real time    0.1733
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0710: real time    1.0716
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3181: real time    1.3386

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6540980E-05  (-0.6521573E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.460961128692E+03  energy without entropy=  -0.460702646540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    0.8775: real time    0.8778
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9984: real time    1.0200

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1920898E-07  (-0.1251191E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641099 magnetization 

  free energy =  -0.460961128711E+03  energy without entropy=  -0.460702645524E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -630.18595  -624.61301  -625.71151     0.08006    -0.46700    -0.59731
  Hartree     4.25209     4.57760     5.66673     0.00173    -0.02762    -0.20926
  E(xc)    -439.67847  -439.60666  -439.60531     0.03107    -0.00168     0.01304
  Local      23.83156    22.70710    20.35557     0.31341     0.44504     0.32604
  n-local   377.64239   377.64239   377.64239     0.00000     0.00000     0.00000
  augment    17.17273    17.17273    17.17273     0.00000     0.00000     0.00000
  Kinetic   623.87845   620.60581   620.67196    -1.01711     0.29557    -0.49251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.00130    10.57446     8.28106    -0.59084     0.24431    -0.96001
  in kB       2.82640     3.32037     2.60025    -0.18552     0.07671    -0.30144
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.98 kB
  Total+kin.     4.936       5.307       4.690      -0.242      -0.032      -0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96112871 eV

  energy  without entropy=     -460.70264552  energy(sigma->0) =     -460.83188712
 
 d Force = 0.9298629E-03[-0.171E-01, 0.189E-01]  d Energy = 0.9446649E-03-0.148E-04
 d Force = 0.7444251E-01[ 0.382E-01, 0.111E+00]  d Ewald  = 0.7442899E-01 0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2160


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.961129  see above
  kinetic energy EKIN   =         9.830481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.43 K)
  nose potential ES     =       -10.226265
  nose kinetic   EPS    =         0.002129
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354784 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3785: real time    0.6140
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6396.17 KBytes
  max/ min on nodes  :        805.78        796.17

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0310: real time    6.4895


--------------------------------------- Iteration   3477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1199
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5073: real time    1.5075
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6828: real time    1.7227

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3348340E-02  (-0.1067429E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640970 magnetization 

  free energy =  -0.460964477032E+03  energy without entropy=  -0.460706483360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0714: real time    1.0715
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5361462E-05  (-0.5335362E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662

  free energy =  -0.460964482393E+03  energy without entropy=  -0.460706492845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.8962: real time    0.8964
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0212: real time    1.0397

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4366939E-08  (-0.1063777E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640973 magnetization 

  free energy =  -0.460964482397E+03  energy without entropy=  -0.460706492162E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2957: real time    0.2958
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.31500  -624.44630  -625.83281     0.12829    -0.40740    -0.60882
  Hartree     4.16853     4.64470     5.60825    -0.01339    -0.01852    -0.23385
  E(xc)    -439.67273  -439.60588  -439.60231     0.03029    -0.00208     0.01313
  Local      24.07021    22.52365    20.45423     0.33181     0.40639     0.37386
  n-local   377.65183   377.65183   377.65183     0.00000     0.00000     0.00000
  augment    17.17263    17.17263    17.17263     0.00000     0.00000     0.00000
  Kinetic   623.79465   620.61698   620.72053    -1.00689     0.30124    -0.50826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95863    10.64613     8.26086    -0.52988     0.27963    -0.96394
  in kB       2.81300     3.34288     2.59391    -0.16638     0.08780    -0.30268
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.97 kB
  Total+kin.     4.921       5.328       4.668      -0.223      -0.024      -0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96448240 eV

  energy  without entropy=     -460.70649216  energy(sigma->0) =     -460.83548728
 
 d Force = 0.3341069E-02[-0.145E-01, 0.212E-01]  d Energy = 0.3353687E-02-0.126E-04
 d Force = 0.8365453E-01[ 0.477E-01, 0.120E+00]  d Ewald  = 0.8364124E-01 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.964482  see above
  kinetic energy EKIN   =         9.799462
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.46 K)
  nose potential ES     =       -10.192266
  nose kinetic   EPS    =         0.002686
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354600 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3809: real time    0.6092
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        805.94        797.03

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9544: real time    6.3692


--------------------------------------- Iteration   3478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1214
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4617: real time    1.4620
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6368: real time    1.6792

 eigenvalue-minimisations  :   820
 total energy-change (2. order) :-0.6095087E-02  (-0.1056434E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0640689 magnetization 

  free energy =  -0.460970577480E+03  energy without entropy=  -0.460713108091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0692: real time    1.0693
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4354017E-05  (-0.4322446E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0640701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.460970581834E+03  energy without entropy=  -0.460713115714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    0.8854: real time    0.8878
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0038: real time    1.0368

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.6783466E-08  (-0.9477046E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0640701 magnetization 

  free energy =  -0.460970581827E+03  energy without entropy=  -0.460713115421E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.43857  -624.28749  -625.96128     0.17249    -0.34601    -0.62083
  Hartree     4.08862     4.70704     5.54537    -0.02780    -0.00793    -0.25912
  E(xc)    -439.66609  -439.60436  -439.59822     0.02938    -0.00250     0.01329
  Local      24.30146    22.35287    20.56410     0.34559     0.36045     0.42364
  n-local   377.66188   377.66188   377.66188     0.00000     0.00000     0.00000
  augment    17.17242    17.17242    17.17242     0.00000     0.00000     0.00000
  Kinetic   623.70928   620.62049   620.77142    -0.99347     0.30395    -0.52358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.91750    10.71136     8.24420    -0.47381     0.30796    -0.96660
  in kB       2.80009     3.36336     2.58868    -0.14878     0.09670    -0.30351
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.97 kB
  Total+kin.     4.906       5.347       4.646      -0.206      -0.017      -0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97058183 eV

  energy  without entropy=     -460.71311542  energy(sigma->0) =     -460.84184862
 
 d Force = 0.6112877E-02[-0.116E-01, 0.238E-01]  d Energy = 0.6099430E-02 0.134E-04
 d Force = 0.9323613E-01[ 0.574E-01, 0.129E+00]  d Ewald  = 0.9322326E-01 0.129E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.970582  see above
  kinetic energy EKIN   =         9.767733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.48 K)
  nose potential ES     =       -10.154721
  nose kinetic   EPS    =         0.003180
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354390 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.6280
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        805.47        797.03

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.8819: real time    6.3396


--------------------------------------- Iteration   3479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5604: real time    1.5606
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7351: real time    1.7716

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.9128397E-02  (-0.1108110E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640245 magnetization 

  free energy =  -0.460979710231E+03  energy without entropy=  -0.460722762088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7654296E-05  (-0.7625872E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.460979717885E+03  energy without entropy=  -0.460722774392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1039: real time    0.1150
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9183: real time    0.9188
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0506: real time    1.0630

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2842899E-07  (-0.1428613E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0640278 magnetization 

  free energy =  -0.460979717913E+03  energy without entropy=  -0.460722773103E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -630.55627  -624.13817  -626.09592     0.21259    -0.28344    -0.63350
  Hartree     4.01053     4.76506     5.47741    -0.04139     0.00414    -0.28484
  E(xc)    -439.65947  -439.60172  -439.59325     0.02840    -0.00291     0.01354
  Local      24.52665    22.19543    20.68558     0.35479     0.30765     0.47519
  n-local   377.66582   377.66582   377.66582     0.00000     0.00000     0.00000
  augment    17.17208    17.17208    17.17208     0.00000     0.00000     0.00000
  Kinetic   623.62297   620.61620   620.82361    -0.97746     0.30343    -0.53826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87082    10.76320     8.22383    -0.42308     0.32887    -0.96788
  in kB       2.78543     3.37964     2.58228    -0.13285     0.10327    -0.30391
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.96 kB
  Total+kin.     4.889       5.361       4.624      -0.190      -0.010      -0.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97971791 eV

  energy  without entropy=     -460.72277310  energy(sigma->0) =     -460.85124551
 
 d Force = 0.9134046E-02[-0.846E-02, 0.267E-01]  d Energy = 0.9136086E-02-0.204E-05
 d Force = 0.1030433E+00[ 0.674E-01, 0.139E+00]  d Ewald  = 0.1030311E+00 0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.979718  see above
  kinetic energy EKIN   =         9.736351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.50 K)
  nose potential ES     =       -10.114415
  nose kinetic   EPS    =         0.003580
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354202 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.6199
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        805.55        796.60

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0334: real time    6.4584


--------------------------------------- Iteration   3480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5660: real time    1.5663
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7423: real time    1.7804

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.1238922E-01  (-0.1081939E-03)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0639671 magnetization 

  free energy =  -0.460992107102E+03  energy without entropy=  -0.460735641319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0489: real time    1.0492
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2405: real time    1.2608

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7463081E-05  (-0.7456127E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0639689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.460992114565E+03  energy without entropy=  -0.460735652116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1149
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9409: real time    0.9411
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0668: real time    1.0832

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5199536E-07  (-0.1271495E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0639689 magnetization 

  free energy =  -0.460992114617E+03  energy without entropy=  -0.460735651596E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.66768  -623.99993  -626.23567     0.24859    -0.22031    -0.64697
  Hartree     3.93648     4.81771     5.40560    -0.05408     0.01766    -0.31093
  E(xc)    -439.65320  -439.59772  -439.58770     0.02734    -0.00330     0.01384
  Local      24.74305    22.05343    20.81699     0.35946     0.24838     0.52845
  n-local   377.66711   377.66711   377.66711     0.00000     0.00000     0.00000
  augment    17.17161    17.17161    17.17161     0.00000     0.00000     0.00000
  Kinetic   623.53554   620.60457   620.87670    -0.95909     0.29986    -0.55219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82141    10.80528     8.20315    -0.37778     0.34230    -0.96779
  in kB       2.76992     3.39285     2.57579    -0.11862     0.10748    -0.30389
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.95 kB
  Total+kin.     4.873       5.371       4.602      -0.176      -0.005      -0.235


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99211462 eV

  energy  without entropy=     -460.73565160  energy(sigma->0) =     -460.86388311
 
 d Force = 0.1241650E-01[-0.501E-02, 0.298E-01]  d Energy = 0.1239670E-01 0.198E-04
 d Force = 0.1129192E+00[ 0.774E-01, 0.148E+00]  d Ewald  = 0.1129076E+00 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.992115  see above
  kinetic energy EKIN   =         9.706364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.57 K)
  nose potential ES     =       -10.072120
  nose kinetic   EPS    =         0.003866
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354005 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.6102
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        806.29        796.68

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0402: real time    6.4581


--------------------------------------- Iteration   3481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5376: real time    1.5378
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7141: real time    1.7539

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1584072E-01  (-0.1004293E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0638908 magnetization 

  free energy =  -0.461007955287E+03  energy without entropy=  -0.460751896703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5116384E-05  (-0.5089090E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0638897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.6474

  free energy =  -0.461007960404E+03  energy without entropy=  -0.460751907087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9100: real time    0.9102
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0343: real time    1.0514

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.3046353E-08  (-0.1014167E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0638897 magnetization 

  free energy =  -0.461007960401E+03  energy without entropy=  -0.460751905835E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2279
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -630.77232  -623.87425  -626.37940     0.28052    -0.15728    -0.66136
  Hartree     3.86459     4.86540     5.32931    -0.06574     0.03242    -0.33719
  E(xc)    -439.64682  -439.59229  -439.58181     0.02621    -0.00365     0.01414
  Local      24.95191    21.92735    20.95880     0.35978     0.18349     0.58325
  n-local   377.66257   377.66257   377.66257     0.00000     0.00000     0.00000
  augment    17.17097    17.17097    17.17097     0.00000     0.00000     0.00000
  Kinetic   623.44772   620.58588   620.92920    -0.93901     0.29304    -0.56504
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76713    10.83415     8.17815    -0.33823     0.34802    -0.96619
  in kB       2.75288     3.40192     2.56794    -0.10620     0.10928    -0.30338
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.94 kB
  Total+kin.     4.856       5.377       4.579      -0.162      -0.001      -0.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00796040 eV

  energy  without entropy=     -460.75190583  energy(sigma->0) =     -460.87993312
 
 d Force = 0.1587211E-01[-0.149E-02, 0.332E-01]  d Energy = 0.1584578E-01 0.263E-04
 d Force = 0.1226969E+00[ 0.873E-01, 0.158E+00]  d Ewald  = 0.1226861E+00 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.007960  see above
  kinetic energy EKIN   =         9.678686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.71 K)
  nose potential ES     =       -10.028578
  nose kinetic   EPS    =         0.004031
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353821 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5830
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6395.59 KBytes
  max/ min on nodes  :        806.45        796.60

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0043: real time    6.3851


--------------------------------------- Iteration   3482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5293: real time    1.5296
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7046: real time    1.7412

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1939091E-01  (-0.9732970E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0637882 magnetization 

  free energy =  -0.461027351312E+03  energy without entropy=  -0.460771598074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1140
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5706663E-05  (-0.5685955E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0637842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353

  free energy =  -0.461027357019E+03  energy without entropy=  -0.460771605382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9021: real time    0.9023
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0204: real time    1.0448

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.3415380E-07  (-0.1126774E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0637842 magnetization 

  free energy =  -0.461027357053E+03  energy without entropy=  -0.460771606381E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.86965  -623.76254  -626.52597     0.30847    -0.09502    -0.67678
  Hartree     3.79676     4.90733     5.24977    -0.07635     0.04827    -0.36348
  E(xc)    -439.63945  -439.58550  -439.57577     0.02502    -0.00396     0.01441
  Local      25.15078    21.81877    21.10933     0.35604     0.11359     0.63944
  n-local   377.65513   377.65513   377.65513     0.00000     0.00000     0.00000
  augment    17.17012    17.17012    17.17012     0.00000     0.00000     0.00000
  Kinetic   623.35913   620.56106   620.98060    -0.91736     0.28327    -0.57651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71132    10.85287     8.15170    -0.30419     0.34615    -0.96291
  in kB       2.73535     3.40780     2.55963    -0.09552     0.10869    -0.30235
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.93 kB
  Total+kin.     4.840       5.378       4.557      -0.150       0.003      -0.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02735705 eV

  energy  without entropy=     -460.77160638  energy(sigma->0) =     -460.89948172
 
 d Force = 0.1936993E-01[ 0.209E-02, 0.366E-01]  d Energy = 0.1939665E-01-0.267E-04
 d Force = 0.1322050E+00[ 0.969E-01, 0.168E+00]  d Ewald  = 0.1321951E+00 0.990E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.027357  see above
  kinetic energy EKIN   =         9.654035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.95 K)
  nose potential ES     =        -9.984470
  nose kinetic   EPS    =         0.004079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353713 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3749: real time    0.6013
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6398.01 KBytes
  max/ min on nodes  :        806.29        796.56

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9612: real time    6.3737


--------------------------------------- Iteration   3483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1170
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    1.5590: real time    1.5595
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7346: real time    1.7728

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2280381E-01  (-0.1013636E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636623 magnetization 

  free energy =  -0.461050160831E+03  energy without entropy=  -0.460794581259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0697: real time    1.0704
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2818

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1005367E-04  (-0.1002053E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6318
  0.6318

  free energy =  -0.461050170884E+03  energy without entropy=  -0.460794593182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9336: real time    0.9337
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0463: real time    1.0790

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.7802146E-07  (-0.1701588E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0636656 magnetization 

  free energy =  -0.461050170962E+03  energy without entropy=  -0.460794592234E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2945
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.95911  -623.66607  -626.67423     0.33250    -0.03420    -0.69333
  Hartree     3.73171     4.94390     5.16641    -0.08578     0.06500    -0.38962
  E(xc)    -439.63058  -439.57755  -439.56957     0.02380    -0.00421     0.01466
  Local      25.34039    21.72797    21.26878     0.34848     0.03963     0.69680
  n-local   377.65024   377.65024   377.65024     0.00000     0.00000     0.00000
  augment    17.16916    17.16916    17.16916     0.00000     0.00000     0.00000
  Kinetic   623.27031   620.53074   621.02993    -0.89465     0.27044    -0.58625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66062    10.86690     8.12922    -0.27565     0.33666    -0.95774
  in kB       2.71943     3.41220     2.55257    -0.08655     0.10571    -0.30073
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.91 kB
  Total+kin.     4.827       5.378       4.538      -0.139       0.005      -0.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05017096 eV

  energy  without entropy=     -460.79459223  energy(sigma->0) =     -460.92238160
 
 d Force = 0.2282668E-01[ 0.557E-02, 0.401E-01]  d Energy = 0.2281391E-01 0.128E-04
 d Force = 0.1412622E+00[ 0.106E+00, 0.177E+00]  d Ewald  = 0.1412532E+00 0.901E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.050171  see above
  kinetic energy EKIN   =         9.632961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.29 K)
  nose potential ES     =        -9.940405
  nose kinetic   EPS    =         0.004023
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353592 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3740: real time    0.6158
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        805.62        796.80

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0238: real time    6.4690


--------------------------------------- Iteration   3484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1231
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5442: real time    1.5445
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7195: real time    1.7619

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2620954E-01  (-0.9854405E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635309 magnetization 

  free energy =  -0.461076380420E+03  energy without entropy=  -0.460820820034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0580: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2407: real time    1.2713

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8927451E-05  (-0.8918185E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156

  free energy =  -0.461076389347E+03  energy without entropy=  -0.460820826607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9699: real time    0.9702
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0969: real time    1.1130

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6111031E-07  (-0.1513815E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635242 magnetization 

  free energy =  -0.461076389409E+03  energy without entropy=  -0.460820829508E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -631.04008  -623.58597  -626.82306     0.35272     0.02456    -0.71107
  Hartree     3.67092     4.97445     5.08067    -0.09399     0.08242    -0.41546
  E(xc)    -439.62045  -439.56872  -439.56309     0.02257    -0.00439     0.01489
  Local      25.51886    21.65612    21.43500     0.33738    -0.03756     0.75515
  n-local   377.63918   377.63918   377.63918     0.00000     0.00000     0.00000
  augment    17.16802    17.16802    17.16802     0.00000     0.00000     0.00000
  Kinetic   623.18073   620.49569   621.07698    -0.87083     0.25481    -0.59392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60569    10.86728     8.10222    -0.25216     0.31983    -0.95041
  in kB       2.70218     3.41232     2.54409    -0.07918     0.10043    -0.29843
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.90 kB
  Total+kin.     4.814       5.373       4.518      -0.130       0.006      -0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07638941 eV

  energy  without entropy=     -460.82082951  energy(sigma->0) =     -460.94860946
 
 d Force = 0.2620399E-01[ 0.903E-02, 0.434E-01]  d Energy = 0.2621845E-01-0.145E-04
 d Force = 0.1496941E+00[ 0.114E+00, 0.185E+00]  d Ewald  = 0.1496862E+00 0.790E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.076389  see above
  kinetic energy EKIN   =         9.615884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.76 K)
  nose potential ES     =        -9.896904
  nose kinetic   EPS    =         0.003882
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353527 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3748: real time    0.5976
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6396.84 KBytes
  max/ min on nodes  :        805.08        796.52

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0463: real time    6.4603


--------------------------------------- Iteration   3485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1213
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5234: real time    1.5237
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6988: real time    1.7399

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2938400E-01  (-0.9679276E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0633681 magnetization 

  free energy =  -0.461105773348E+03  energy without entropy=  -0.460850060520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0686: real time    1.0690
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2466: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8208025E-05  (-0.8192003E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0633598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6059
  0.6059

  free energy =  -0.461105781556E+03  energy without entropy=  -0.460850070016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8874: real time    0.8878
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0125: real time    1.0309

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.7366998E-07  (-0.1425997E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0633598 magnetization 

  free energy =  -0.461105781630E+03  energy without entropy=  -0.460850070242E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3338: real time    0.3339
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.11190  -623.52316  -626.97138     0.36923     0.08065    -0.73003
  Hartree     3.61320     4.99955     4.99209    -0.10105     0.10037    -0.44075
  E(xc)    -439.60990  -439.55928  -439.55614     0.02131    -0.00447     0.01513
  Local      25.68705    21.60287    21.60796     0.32329    -0.11699     0.81415
  n-local   377.61491   377.61491   377.61491     0.00000     0.00000     0.00000
  augment    17.16672    17.16672    17.16672     0.00000     0.00000     0.00000
  Kinetic   623.09080   620.45655   621.12098    -0.84632     0.23619    -0.59908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53939    10.84666     8.06364    -0.23354     0.29575    -0.94057
  in kB       2.68136     3.40585     2.53198    -0.07333     0.09287    -0.29534
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.89 kB
  Total+kin.     4.799       5.362       4.496      -0.121       0.006      -0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10578163 eV

  energy  without entropy=     -460.85007024  energy(sigma->0) =     -460.97792594
 
 d Force = 0.2938221E-01[ 0.121E-01, 0.466E-01]  d Energy = 0.2939222E-01-0.100E-04
 d Force = 0.1573349E+00[ 0.122E+00, 0.193E+00]  d Ewald  = 0.1573277E+00 0.720E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.105782  see above
  kinetic energy EKIN   =         9.603001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.36 K)
  nose potential ES     =        -9.854386
  nose kinetic   EPS    =         0.003678
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353489 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5624
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6395.35 KBytes
  max/ min on nodes  :        804.49        795.47

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9443: real time    6.3248


--------------------------------------- Iteration   3486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5876: real time    1.5878
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7638: real time    1.8033

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3219086E-01  (-0.1048618E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0631847 magnetization 

  free energy =  -0.461137972413E+03  energy without entropy=  -0.460881929405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1159
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2360: real time    1.2687

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1295224E-04  (-0.1294832E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0631783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714

  free energy =  -0.461137985365E+03  energy without entropy=  -0.460881941965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9604: real time    0.9606
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0865: real time    1.1053

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1427793E-06  (-0.2112390E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0631783 magnetization 

  free energy =  -0.461137985508E+03  energy without entropy=  -0.460881943770E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3337
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.17388  -623.47839  -627.11817     0.38212     0.13356    -0.75020
  Hartree     3.55991     5.01848     4.90208    -0.10701     0.11869    -0.46534
  E(xc)    -439.59963  -439.54946  -439.54865     0.01995    -0.00445     0.01539
  Local      25.84331    21.56908    21.78544     0.30663    -0.19781     0.87359
  n-local   377.58848   377.58848   377.58848     0.00000     0.00000     0.00000
  augment    17.16529    17.16529    17.16529     0.00000     0.00000     0.00000
  Kinetic   623.00018   620.41423   621.16209    -0.82097     0.21482    -0.60133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47216    10.81620     8.02506    -0.21928     0.26482    -0.92790
  in kB       2.66026     3.39628     2.51987    -0.06885     0.08315    -0.29136
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.87 kB
  Total+kin.     4.785       5.347       4.475      -0.114       0.005      -0.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13798551 eV

  energy  without entropy=     -460.88194377  energy(sigma->0) =     -461.00996464
 
 d Force = 0.3222281E-01[ 0.150E-01, 0.495E-01]  d Energy = 0.3220388E-01 0.189E-04
 d Force = 0.1640176E+00[ 0.128E+00, 0.200E+00]  d Ewald  = 0.1640116E+00 0.605E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.137986  see above
  kinetic energy EKIN   =         9.594272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.09 K)
  nose potential ES     =        -9.813171
  nose kinetic   EPS    =         0.003435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353451 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.5690
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.29 KBytes
  max/ min on nodes  :        804.49        795.51

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0719: real time    6.4594


--------------------------------------- Iteration   3487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1226
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5905: real time    1.5910
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7673: real time    1.8085

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3469835E-01  (-0.1081044E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0629886 magnetization 

  free energy =  -0.461172683714E+03  energy without entropy=  -0.460916128759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0602: real time    1.0605
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1293508E-04  (-0.1291506E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0629788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.461172696649E+03  energy without entropy=  -0.460916145861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0397: real time    1.0399
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1520: real time    1.1809

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1142348E-06  (-0.2095622E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0629788 magnetization 

  free energy =  -0.461172696763E+03  energy without entropy=  -0.460916143788E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.22539  -623.45217  -627.26249     0.39146     0.18280    -0.77154
  Hartree     3.50972     5.03197     4.81028    -0.11202     0.13709    -0.48906
  E(xc)    -439.58965  -439.53950  -439.54078     0.01846    -0.00433     0.01565
  Local      25.98865    21.55396    21.96719     0.28807    -0.27881     0.93319
  n-local   377.56416   377.56416   377.56416     0.00000     0.00000     0.00000
  augment    17.16371    17.16371    17.16371     0.00000     0.00000     0.00000
  Kinetic   622.90936   620.36916   621.19985    -0.79511     0.19052    -0.60032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40908    10.77980     7.99043    -0.20912     0.22726    -0.91208
  in kB       2.64045     3.38485     2.50899    -0.06566     0.07136    -0.28639
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.85 kB
  Total+kin.     4.774       5.329       4.457      -0.107       0.002      -0.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17269676 eV

  energy  without entropy=     -460.91614379  energy(sigma->0) =     -461.04442028
 
 d Force = 0.3474703E-01[ 0.175E-01, 0.520E-01]  d Energy = 0.3471125E-01 0.358E-04
 d Force = 0.1695924E+00[ 0.134E+00, 0.205E+00]  d Ewald  = 0.1695873E+00 0.503E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.172697  see above
  kinetic energy EKIN   =         9.589574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.94 K)
  nose potential ES     =        -9.773474
  nose kinetic   EPS    =         0.003172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353425 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3791: real time    0.5743
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6397.19 KBytes
  max/ min on nodes  :        804.57        794.80

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1715: real time    6.5444


--------------------------------------- Iteration   3488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5853: real time    1.5855
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7612: real time    1.7996

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3681011E-01  (-0.9893832E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627678 magnetization 

  free energy =  -0.461209506756E+03  energy without entropy=  -0.460952267217E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1158469E-04  (-0.1157960E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  0.6447

  free energy =  -0.461209518340E+03  energy without entropy=  -0.460952277654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9847: real time    0.9852
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1130: real time    1.1303

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1324770E-06  (-0.1910512E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0627581 magnetization 

  free energy =  -0.461209518473E+03  energy without entropy=  -0.460952279149E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -631.26575  -623.44475  -627.40346     0.39732     0.22798    -0.79396
  Hartree     3.46403     5.03970     4.71845    -0.11591     0.15552    -0.51174
  E(xc)    -439.57918  -439.52954  -439.53285     0.01684    -0.00414     0.01587
  Local      26.12138    21.55758    22.15064     0.26769    -0.35929     0.99263
  n-local   377.53615   377.53615   377.53615     0.00000     0.00000     0.00000
  augment    17.16195    17.16195    17.16195     0.00000     0.00000     0.00000
  Kinetic   622.81789   620.32224   621.23472    -0.76843     0.16354    -0.59561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34498    10.73184     7.95411    -0.20249     0.18361    -0.89282
  in kB       2.62032     3.36979     2.49759    -0.06358     0.05765    -0.28035
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.84 kB
  Total+kin.     4.765       5.308       4.439      -0.102      -0.001      -0.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20951847 eV

  energy  without entropy=     -460.95227915  energy(sigma->0) =     -461.08089881
 
 d Force = 0.3681662E-01[ 0.194E-01, 0.542E-01]  d Energy = 0.3682171E-01-0.509E-05
 d Force = 0.1739242E+00[ 0.138E+00, 0.210E+00]  d Ewald  = 0.1739202E+00 0.402E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.209518  see above
  kinetic energy EKIN   =         9.588555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.91 K)
  nose potential ES     =        -9.735411
  nose kinetic   EPS    =         0.002909
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353465 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5808
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        805.39        795.12

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1359: real time    6.5158


--------------------------------------- Iteration   3489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5975: real time    1.5979
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7736: real time    1.8106

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3842445E-01  (-0.9754844E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625306 magnetization 

  free energy =  -0.461247942791E+03  energy without entropy=  -0.460989856004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1122
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1265257E-04  (-0.1262388E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

  free energy =  -0.461247955444E+03  energy without entropy=  -0.460989868702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9429: real time    0.9432
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0696: real time    1.0872

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1280901E-06  (-0.2113476E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0625252 magnetization 

  free energy =  -0.461247955572E+03  energy without entropy=  -0.460989868770E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -631.29436  -623.45617  -627.54033     0.39971     0.26882    -0.81735
  Hartree     3.42160     5.04242     4.62602    -0.11889     0.17369    -0.53305
  E(xc)    -439.56724  -439.51947  -439.52506     0.01517    -0.00386     0.01601
  Local      26.24238    21.57879    22.33578     0.24610    -0.43806     1.05139
  n-local   377.50459   377.50459   377.50459     0.00000     0.00000     0.00000
  augment    17.16007    17.16007    17.16007     0.00000     0.00000     0.00000
  Kinetic   622.72625   620.27422   621.26637    -0.74113     0.13367    -0.58690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.28180    10.67296     7.91594    -0.19904     0.13427    -0.86991
  in kB       2.60048     3.35130     2.48560    -0.06250     0.04216    -0.27315
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.82 kB
  Total+kin.     4.757       5.282       4.422      -0.097      -0.006      -0.236


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.24795557 eV

  energy  without entropy=     -460.98986877  energy(sigma->0) =     -461.11891217
 
 d Force = 0.3845361E-01[ 0.211E-01, 0.558E-01]  d Energy = 0.3843710E-01 0.165E-04
 d Force = 0.1768992E+00[ 0.141E+00, 0.213E+00]  d Ewald  = 0.1768965E+00 0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.247956  see above
  kinetic energy EKIN   =         9.590797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.98 K)
  nose potential ES     =        -9.699006
  nose kinetic   EPS    =         0.002660
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353505 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3812: real time    0.5583
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        805.78        795.62

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0991: real time    6.4487


--------------------------------------- Iteration   3490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5510: real time    1.5512
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7268: real time    1.7684

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.3960856E-01  (-0.8813645E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622901 magnetization 

  free energy =  -0.461287564006E+03  energy without entropy=  -0.461028494369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1171
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0610: real time    1.0611
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2722

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9330614E-05  (-0.9309953E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6242
  0.6242

  free energy =  -0.461287573337E+03  energy without entropy=  -0.461028499812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9459: real time    0.9461
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0741: real time    1.0920

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7896870E-07  (-0.1739816E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0622771 magnetization 

  free energy =  -0.461287573416E+03  energy without entropy=  -0.461028502736E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -631.31070  -623.48616  -627.67242     0.39867     0.30510    -0.84154
  Hartree     3.38348     5.04002     4.53463    -0.12111     0.19131    -0.55316
  E(xc)    -439.55325  -439.50903  -439.51757     0.01349    -0.00351     0.01603
  Local      26.35047    21.61712    22.52007     0.22373    -0.51411     1.10939
  n-local   377.47264   377.47264   377.47264     0.00000     0.00000     0.00000
  augment    17.15805    17.15805    17.15805     0.00000     0.00000     0.00000
  Kinetic   622.63383   620.22594   621.29540    -0.71278     0.10122    -0.57380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22303    10.60710     7.87931    -0.19800     0.07999    -0.84308
  in kB       2.58203     3.33062     2.47410    -0.06217     0.02512    -0.26473
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.80 kB
  Total+kin.     4.752       5.254       4.407      -0.092      -0.011      -0.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28757342 eV

  energy  without entropy=     -461.02850274  energy(sigma->0) =     -461.15803808
 
 d Force = 0.3962042E-01[ 0.221E-01, 0.571E-01]  d Energy = 0.3961784E-01 0.258E-05
 d Force = 0.1784236E+00[ 0.142E+00, 0.215E+00]  d Ewald  = 0.1784217E+00 0.186E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.287573  see above
  kinetic energy EKIN   =         9.595765
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.14 K)
  nose potential ES     =        -9.664205
  nose kinetic   EPS    =         0.002435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353578 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3772: real time    0.5683
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        805.78        796.41

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0296: real time    6.4856


--------------------------------------- Iteration   3491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5650: real time    1.5653
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7407: real time    1.7782

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4021394E-01  (-0.8626425E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620310 magnetization 

  free energy =  -0.461327787277E+03  energy without entropy=  -0.461067625428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1129
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0586: real time    1.0588
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2392: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9711968E-05  (-0.9686808E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7330
  0.7330

  free energy =  -0.461327796989E+03  energy without entropy=  -0.461067633277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9723: real time    0.9725
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0998: real time    1.1188

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9342511E-07  (-0.1762785E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620196 magnetization 

  free energy =  -0.461327797082E+03  energy without entropy=  -0.461067634232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2265: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.31430  -623.53423  -627.79915     0.39419     0.33670    -0.86635
  Hartree     3.34891     5.03305     4.44381    -0.12247     0.20832    -0.57178
  E(xc)    -439.53731  -439.49781  -439.51015     0.01186    -0.00310     0.01594
  Local      26.44637    21.67131    22.70319     0.20087    -0.58654     1.16607
  n-local   377.43528   377.43528   377.43528     0.00000     0.00000     0.00000
  augment    17.15597    17.15597    17.15597     0.00000     0.00000     0.00000
  Kinetic   622.54083   620.17824   621.32183    -0.68348     0.06586    -0.55607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16425    10.53032     7.83928    -0.19904     0.02123    -0.81219
  in kB       2.56357     3.30651     2.46153    -0.06250     0.00667    -0.25503
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.79 kB
  Total+kin.     4.749       5.223       4.391      -0.089      -0.018      -0.226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32779708 eV

  energy  without entropy=     -461.06763423  energy(sigma->0) =     -461.19771566
 
 d Force = 0.4021656E-01[ 0.227E-01, 0.577E-01]  d Energy = 0.4022367E-01-0.711E-05
 d Force = 0.1784139E+00[ 0.142E+00, 0.215E+00]  d Ewald  = 0.1784131E+00 0.788E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.327797  see above
  kinetic energy EKIN   =         9.602768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.35 K)
  nose potential ES     =        -9.630884
  nose kinetic   EPS    =         0.002239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353673 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3747: real time    0.5565
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        806.09        796.41

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0588: real time    6.4359


--------------------------------------- Iteration   3492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1178
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.5153: real time    1.5160
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6909: real time    1.7283

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.4027955E-01  (-0.8267859E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617689 magnetization 

  free energy =  -0.461368076543E+03  energy without entropy=  -0.461106750553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0270
     EDDAV:  cpu time    1.0795: real time    1.0806
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2685: real time    1.2867

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6839488E-05  (-0.6826533E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  0.6968

  free energy =  -0.461368083382E+03  energy without entropy=  -0.461106753131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8377: real time    0.8380
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9623: real time    0.9744

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4689764E-07  (-0.1262939E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0617533 magnetization 

  free energy =  -0.461368083429E+03  energy without entropy=  -0.461106755941E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3333: real time    0.3340
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.30486  -623.59963  -627.92004     0.38625     0.36361    -0.89153
  Hartree     3.31851     5.02155     4.35561    -0.12318     0.22454    -0.58869
  E(xc)    -439.52020  -439.48554  -439.50249     0.01027    -0.00263     0.01577
  Local      26.52964    21.74029    22.88200     0.17795    -0.65447     1.22082
  n-local   377.39255   377.39255   377.39255     0.00000     0.00000     0.00000
  augment    17.15381    17.15381    17.15381     0.00000     0.00000     0.00000
  Kinetic   622.44669   620.13180   621.34684    -0.65288     0.02778    -0.53343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10465    10.44334     7.79679    -0.20159    -0.04118    -0.77705
  in kB       2.54486     3.27920     2.44819    -0.06330    -0.01293    -0.24399
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.77 kB
  Total+kin.     4.746       5.187       4.375      -0.085      -0.025      -0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36808343 eV

  energy  without entropy=     -461.10675594  energy(sigma->0) =     -461.23741969
 
 d Force = 0.4028931E-01[ 0.227E-01, 0.579E-01]  d Energy = 0.4028635E-01 0.297E-05
 d Force = 0.1768331E+00[ 0.140E+00, 0.214E+00]  d Ewald  = 0.1768335E+00-0.354E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2157


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.368083  see above
  kinetic energy EKIN   =         9.611111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.61 K)
  nose potential ES     =        -9.598872
  nose kinetic   EPS    =         0.002077
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353767 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3754: real time    0.5752
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        806.48        796.95

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.8921: real time    6.2761


--------------------------------------- Iteration   3493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5483: real time    1.5488
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7247: real time    1.7632

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3971982E-01  (-0.8458031E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614963 magnetization 

  free energy =  -0.461407803206E+03  energy without entropy=  -0.461145277489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    1.0735: real time    1.0739
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7957927E-05  (-0.7922796E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863

  free energy =  -0.461407811164E+03  energy without entropy=  -0.461145285121E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1095
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    0.9092: real time    0.9094
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.0310: real time    1.0486

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5228685E-07  (-0.1464581E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0614869 magnetization 

  free energy =  -0.461407811216E+03  energy without entropy=  -0.461145285214E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.28218  -623.68135  -628.03465     0.37484     0.38589    -0.91684
  Hartree     3.29166     5.00625     4.26921    -0.12332     0.23984    -0.60367
  E(xc)    -439.50307  -439.47223  -439.49419     0.00874    -0.00211     0.01553
  Local      26.60103    21.82229    23.05659     0.15546    -0.71694     1.27313
  n-local   377.35644   377.35644   377.35644     0.00000     0.00000     0.00000
  augment    17.15166    17.15166    17.15166     0.00000     0.00000     0.00000
  Kinetic   622.35173   620.08725   621.37076    -0.62116    -0.01329    -0.50582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05579    10.35883     7.76433    -0.20543    -0.10661    -0.73767
  in kB       2.52951     3.25267     2.43800    -0.06451    -0.03348    -0.23163
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.75 kB
  Total+kin.     4.747       5.151       4.363      -0.082      -0.034      -0.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40781122 eV

  energy  without entropy=     -461.14528521  energy(sigma->0) =     -461.27654821
 
 d Force = 0.3974885E-01[ 0.220E-01, 0.575E-01]  d Energy = 0.3972779E-01 0.211E-04
 d Force = 0.1736576E+00[ 0.136E+00, 0.211E+00]  d Ewald  = 0.1736585E+00-0.890E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2101


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.407811  see above
  kinetic energy EKIN   =         9.619979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.89 K)
  nose potential ES     =        -9.567961
  nose kinetic   EPS    =         0.001948
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353845 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3813: real time    0.6349
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        806.37        796.56

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0107: real time    6.4546


--------------------------------------- Iteration   3494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1209
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5706: real time    1.5709
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7456: real time    1.7874

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3858828E-01  (-0.8477222E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0612344 magnetization 

  free energy =  -0.461446399444E+03  energy without entropy=  -0.461182682427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1152
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0728: real time    1.0731
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2832

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7148791E-05  (-0.7132155E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0612244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.461446406593E+03  energy without entropy=  -0.461182686761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1146
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9320: real time    0.9323
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0569: real time    1.0735

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4605499E-07  (-0.1329792E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0612244 magnetization 

  free energy =  -0.461446406639E+03  energy without entropy=  -0.461182688009E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -631.24622  -623.77819  -628.14266     0.35994     0.40371    -0.94197
  Hartree     3.26866     4.98747     4.18652    -0.12300     0.25403    -0.61678
  E(xc)    -439.48692  -439.45824  -439.48508     0.00728    -0.00151     0.01520
  Local      26.66062    21.91581    23.22400     0.13366    -0.77322     1.32258
  n-local   377.31243   377.31243   377.31243     0.00000     0.00000     0.00000
  augment    17.14956    17.14956    17.14956     0.00000     0.00000     0.00000
  Kinetic   622.25528   620.04524   621.39477    -0.58800    -0.05701    -0.47306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.00192    10.26259     7.72805    -0.21012    -0.17402    -0.69403
  in kB       2.51260     3.22245     2.42660    -0.06598    -0.05464    -0.21792
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.74 kB
  Total+kin.     4.748       5.111       4.350      -0.079      -0.043      -0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44640664 eV

  energy  without entropy=     -461.18268801  energy(sigma->0) =     -461.31454732
 
 d Force = 0.3860223E-01[ 0.207E-01, 0.565E-01]  d Energy = 0.3859542E-01 0.680E-05
 d Force = 0.1688865E+00[ 0.131E+00, 0.206E+00]  d Ewald  = 0.1688884E+00-0.185E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1921


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.446407  see above
  kinetic energy EKIN   =         9.628557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.15 K)
  nose potential ES     =        -9.537935
  nose kinetic   EPS    =         0.001850
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353934 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.6047
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        805.94        795.94

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0412: real time    6.4529


--------------------------------------- Iteration   3495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5000: real time    1.5002
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6766: real time    1.7105

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.3687050E-01  (-0.8453865E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0609870 magnetization 

  free energy =  -0.461483277097E+03  energy without entropy=  -0.461218414580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0845: real time    1.0849
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2742: real time    1.2952

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6189935E-05  (-0.6139864E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0609778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.461483283287E+03  energy without entropy=  -0.461218418984E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8955: real time    0.8957
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0356

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2615616E-07  (-0.1341647E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0609778 magnetization 

  free energy =  -0.461483283313E+03  energy without entropy=  -0.461218419764E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.19710  -623.88871  -628.24381     0.34154     0.41732    -0.96662
  Hartree     3.24908     4.96594     4.10700    -0.12231     0.26699    -0.62773
  E(xc)    -439.47239  -439.44402  -439.47519     0.00589    -0.00079     0.01477
  Local      26.70900    22.01890    23.38408     0.11295    -0.82258     1.36850
  n-local   377.25980   377.25980   377.25980     0.00000     0.00000     0.00000
  augment    17.14760    17.14760    17.14760     0.00000     0.00000     0.00000
  Kinetic   622.15798   620.00622   621.41938    -0.55380    -0.10364    -0.43525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94247    10.15424     7.68736    -0.21573    -0.24270    -0.64633
  in kB       2.49393     3.18843     2.41383    -0.06774    -0.07621    -0.20295
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.72 kB
  Total+kin.     4.747       5.067       4.335      -0.077      -0.052      -0.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48328331 eV

  energy  without entropy=     -461.21841976  energy(sigma->0) =     -461.35085154
 
 d Force = 0.3690270E-01[ 0.189E-01, 0.549E-01]  d Energy = 0.3687667E-01 0.260E-04
 d Force = 0.1625518E+00[ 0.125E+00, 0.200E+00]  d Ewald  = 0.1625543E+00-0.245E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.483283  see above
  kinetic energy EKIN   =         9.636088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.39 K)
  nose potential ES     =        -9.508579
  nose kinetic   EPS    =         0.001779
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353996 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5507
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        805.70        796.29

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9510: real time    6.2932


--------------------------------------- Iteration   3496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1206
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6019: real time    1.6022
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7776: real time    1.8173

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3479888E-01  (-0.9080393E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0607493 magnetization 

  free energy =  -0.461518082169E+03  energy without entropy=  -0.461252159943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1113
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    1.0824: real time    1.0826
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2728: real time    1.2869

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1051197E-04  (-0.1047693E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0607334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6063

  free energy =  -0.461518092681E+03  energy without entropy=  -0.461252168006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1096
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0494: real time    1.0498
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1668: real time    1.1884

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8251936E-07  (-0.2033126E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0607334 magnetization 

  free energy =  -0.461518092764E+03  energy without entropy=  -0.461252168807E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3340: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -631.13513  -624.01131  -628.33789     0.31963     0.42706    -0.99043
  Hartree     3.23316     4.94194     4.03240    -0.12138     0.27862    -0.63644
  E(xc)    -439.45972  -439.43002  -439.46479     0.00454     0.00010     0.01422
  Local      26.74614    22.13003    23.53424     0.09366    -0.86454     1.41037
  n-local   377.21507   377.21507   377.21507     0.00000     0.00000     0.00000
  augment    17.14567    17.14567    17.14567     0.00000     0.00000     0.00000
  Kinetic   622.05963   619.97020   621.44546    -0.51850    -0.15278    -0.39248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89333    10.05008     7.65867    -0.22206    -0.31154    -0.59477
  in kB       2.47850     3.15572     2.40482    -0.06973    -0.09782    -0.18676
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.70 kB
  Total+kin.     4.750       5.023       4.323      -0.075      -0.062      -0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51809276 eV

  energy  without entropy=     -461.25216881  energy(sigma->0) =     -461.38513079
 
 d Force = 0.3477342E-01[ 0.168E-01, 0.527E-01]  d Energy = 0.3480945E-01-0.360E-04
 d Force = 0.1547089E+00[ 0.117E+00, 0.193E+00]  d Ewald  = 0.1547121E+00-0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.518093  see above
  kinetic energy EKIN   =         9.641968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.57 K)
  nose potential ES     =        -9.479710
  nose kinetic   EPS    =         0.001728
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354107 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5520
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6399.49 KBytes
  max/ min on nodes  :        806.17        795.74

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1986: real time    6.5610


--------------------------------------- Iteration   3497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5912: real time    1.5914
       DOS:  cpu time    0.0023: real time    0.0134
    CHARGE:  cpu time    0.0593: real time    0.0664
    MIXING:  cpu time    0.0044: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8239

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3228096E-01  (-0.8937366E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0605025 magnetization 

  free energy =  -0.461550373644E+03  energy without entropy=  -0.461283509555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0285
     EDDAV:  cpu time    1.0837: real time    1.0861
       DOS:  cpu time    0.0025: real time    0.0101
    CHARGE:  cpu time    0.0592: real time    0.0702
    MIXING:  cpu time    0.0048: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.3387

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8887330E-05  (-0.8847391E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.461550382531E+03  energy without entropy=  -0.461283517239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1633
    SETDIJ:  cpu time    0.0259: real time    0.0410
     EDDAV:  cpu time    0.9750: real time    0.9811
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.1804

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6776327E-07  (-0.1575634E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604943 magnetization 

  free energy =  -0.461550382599E+03  energy without entropy=  -0.461283517876E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.06080  -624.14424  -628.42471     0.29425     0.43332    -1.01305
  Hartree     3.22042     4.91621     3.96241    -0.12034     0.28866    -0.64284
  E(xc)    -439.44883  -439.41655  -439.45427     0.00324     0.00120     0.01356
  Local      26.77275    22.24705    23.67428     0.07620    -0.89837     1.44760
  n-local   377.17257   377.17257   377.17257     0.00000     0.00000     0.00000
  augment    17.14379    17.14379    17.14379     0.00000     0.00000     0.00000
  Kinetic   621.96106   619.93737   621.47329    -0.48254    -0.20437    -0.34494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.84946     9.94472     7.63587    -0.22918    -0.37956    -0.53966
  in kB       2.46473     3.12264     2.39766    -0.07196    -0.11918    -0.16945
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.68 kB
  Total+kin.     4.754       4.977       4.313      -0.073      -0.072      -0.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55038260 eV

  energy  without entropy=     -461.28351788  energy(sigma->0) =     -461.41695024
 
 d Force = 0.3230164E-01[ 0.143E-01, 0.503E-01]  d Energy = 0.3228984E-01 0.118E-04
 d Force = 0.1454335E+00[ 0.107E+00, 0.184E+00]  d Ewald  = 0.1454370E+00-0.357E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.550383  see above
  kinetic energy EKIN   =         9.645719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.69 K)
  nose potential ES     =        -9.451182
  nose kinetic   EPS    =         0.001693
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354152 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.5685
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        806.09        795.90

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0907: real time    6.6391


--------------------------------------- Iteration   3498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5522: real time    1.5524
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7276: real time    1.7652

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2938663E-01  (-0.1021039E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0602761 magnetization 

  free energy =  -0.461579769158E+03  energy without entropy=  -0.461312109749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0699: real time    1.0703
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2596: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8136108E-05  (-0.8110903E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0602634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183

  free energy =  -0.461579777294E+03  energy without entropy=  -0.461312117784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8882: real time    0.8884
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0148: real time    1.0343

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.7591507E-07  (-0.1497800E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0602634 magnetization 

  free energy =  -0.461579777370E+03  energy without entropy=  -0.461312117541E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2958
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.97481  -624.28562  -628.50417     0.26546     0.43656    -1.03406
  Hartree     3.21088     4.88925     3.89834    -0.11913     0.29713    -0.64672
  E(xc)    -439.43941  -439.40382  -439.44413     0.00201     0.00252     0.01284
  Local      26.78908    22.36805    23.80230     0.06070    -0.92390     1.47953
  n-local   377.13189   377.13189   377.13189     0.00000     0.00000     0.00000
  augment    17.14196    17.14196    17.14196     0.00000     0.00000     0.00000
  Kinetic   621.86260   619.90768   621.50367    -0.44608    -0.25798    -0.29302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.81069     9.83790     7.61836    -0.23705    -0.44567    -0.48142
  in kB       2.45255     3.08910     2.39216    -0.07443    -0.13994    -0.15117
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.66 kB
  Total+kin.     4.760       4.931       4.304      -0.071      -0.082      -0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57977737 eV

  energy  without entropy=     -461.31211754  energy(sigma->0) =     -461.44594746
 
 d Force = 0.2939708E-01[ 0.113E-01, 0.475E-01]  d Energy = 0.2939477E-01 0.231E-05
 d Force = 0.1348274E+00[ 0.961E-01, 0.174E+00]  d Ewald  = 0.1348315E+00-0.407E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.579777  see above
  kinetic energy EKIN   =         9.646826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.72 K)
  nose potential ES     =        -9.422901
  nose kinetic   EPS    =         0.001665
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354188 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5717
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        806.41        795.78

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0054: real time    6.3778


--------------------------------------- Iteration   3499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1239
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5864: real time    1.5866
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7629: real time    1.8073

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2611201E-01  (-0.9369960E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0600552 magnetization 

  free energy =  -0.461605889308E+03  energy without entropy=  -0.461337601189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0832: real time    1.0836
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2659: real time    1.2932

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1189789E-04  (-0.1185768E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0600476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.6537

  free energy =  -0.461605901206E+03  energy without entropy=  -0.461337612274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9564: real time    0.9566
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0832: real time    1.1032

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.9931136E-07  (-0.2131170E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0600476 magnetization 

  free energy =  -0.461605901305E+03  energy without entropy=  -0.461337612767E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.87800  -624.43347  -628.57614     0.23335     0.43731    -1.05306
  Hartree     3.20420     4.86155     3.83982    -0.11792     0.30393    -0.64799
  E(xc)    -439.43099  -439.39202  -439.43488     0.00090     0.00403     0.01208
  Local      26.79575    22.49106    23.91828     0.04758    -0.94076     1.50559
  n-local   377.08662   377.08662   377.08662     0.00000     0.00000     0.00000
  augment    17.14024    17.14024    17.14024     0.00000     0.00000     0.00000
  Kinetic   621.76526   619.88114   621.53674    -0.40979    -0.31341    -0.23711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.77160     9.72363     7.59919    -0.24588    -0.50891    -0.42050
  in kB       2.44028     3.05322     2.38614    -0.07721    -0.15980    -0.13204
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.65 kB
  Total+kin.     4.765       4.882       4.293      -0.070      -0.092      -0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60590131 eV

  energy  without entropy=     -461.33761277  energy(sigma->0) =     -461.47175704
 
 d Force = 0.2612035E-01[ 0.798E-02, 0.443E-01]  d Energy = 0.2612394E-01-0.358E-05
 d Force = 0.1230141E+00[ 0.841E-01, 0.162E+00]  d Ewald  = 0.1230181E+00-0.402E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.605901  see above
  kinetic energy EKIN   =         9.644900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.66 K)
  nose potential ES     =        -9.394842
  nose kinetic   EPS    =         0.001637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354207 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3790: real time    0.5686
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        806.13        795.43

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0955: real time    6.4867


--------------------------------------- Iteration   3500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5855: real time    1.5857
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7619: real time    1.8040

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2253555E-01  (-0.7553759E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0598604 magnetization 

  free energy =  -0.461628436761E+03  energy without entropy=  -0.461359695469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1092
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0830: real time    1.0832
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2732: real time    1.2825

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1020234E-04  (-0.1017759E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0598534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7018
  0.7018

  free energy =  -0.461628446963E+03  energy without entropy=  -0.461359704443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9854: real time    0.9857
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1125: real time    1.1254

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8446204E-07  (-0.1885478E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0598534 magnetization 

  free energy =  -0.461628447047E+03  energy without entropy=  -0.461359704940E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.77141  -624.58580  -628.64052     0.19807     0.43609    -1.06962
  Hartree     3.20019     4.83371     3.78806    -0.11675     0.30897    -0.64659
  E(xc)    -439.42293  -439.38132  -439.42709    -0.00008     0.00568     0.01128
  Local      26.79334    22.61401    24.02060     0.03704    -0.94892     1.52526
  n-local   377.04616   377.04616   377.04616     0.00000     0.00000     0.00000
  augment    17.13870    17.13870    17.13870     0.00000     0.00000     0.00000
  Kinetic   621.66972   619.85767   621.57295    -0.37396    -0.36996    -0.17784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.74227     9.61164     7.58736    -0.25568    -0.56814    -0.35750
  in kB       2.43107     3.01805     2.38243    -0.08028    -0.17840    -0.11226
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.63 kB
  Total+kin.     4.773       4.833       4.284      -0.070      -0.101      -0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62844705 eV

  energy  without entropy=     -461.35970494  energy(sigma->0) =     -461.49407599
 
 d Force = 0.2257848E-01[ 0.441E-02, 0.408E-01]  d Energy = 0.2254574E-01 0.327E-04
 d Force = 0.1101120E+00[ 0.710E-01, 0.149E+00]  d Ewald  = 0.1101163E+00-0.426E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.628447  see above
  kinetic energy EKIN   =         9.639735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.50 K)
  nose potential ES     =        -9.367052
  nose kinetic   EPS    =         0.001598
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354165 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3810: real time    0.5581
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6394.14 KBytes
  max/ min on nodes  :        805.00        795.98

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1387: real time    6.5071


--------------------------------------- Iteration   3501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5855: real time    1.5857
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7616: real time    1.8016

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1885104E-01  (-0.7238388E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596786 magnetization 

  free energy =  -0.461647297998E+03  energy without entropy=  -0.461378281911E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1138
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0708: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2560: real time    1.2776

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1158284E-04  (-0.1154596E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.461647309581E+03  energy without entropy=  -0.461378291604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1087
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9851: real time    0.9853
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1098: real time    1.1229

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1001035E-06  (-0.2234306E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596732 magnetization 

  free energy =  -0.461647309681E+03  energy without entropy=  -0.461378293481E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2958: real time    0.2964
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.65621  -624.74057  -628.69723     0.15981     0.43349    -1.08329
  Hartree     3.19870     4.80621     3.74272    -0.11571     0.31232    -0.64243
  E(xc)    -439.41470  -439.37190  -439.42117    -0.00089     0.00743     0.01043
  Local      26.78233    22.73494    24.10929     0.02950    -0.94840     1.53791
  n-local   377.00203   377.00203   377.00203     0.00000     0.00000     0.00000
  augment    17.13728    17.13728    17.13728     0.00000     0.00000     0.00000
  Kinetic   621.57693   619.83721   621.61229    -0.33936    -0.42731    -0.11566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71486     9.49370     7.57372    -0.26665    -0.62247    -0.29303
  in kB       2.42246     2.98102     2.37814    -0.08373    -0.19546    -0.09201
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.61 kB
  Total+kin.     4.781       4.782       4.273      -0.070      -0.110      -0.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64730968 eV

  energy  without entropy=     -461.37829348  energy(sigma->0) =     -461.51280158
 
 d Force = 0.1885866E-01[ 0.719E-03, 0.370E-01]  d Energy = 0.1886263E-01-0.397E-05
 d Force = 0.9627910E-01[ 0.570E-01, 0.136E+00]  d Ewald  = 0.9628316E-01-0.406E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.647310  see above
  kinetic energy EKIN   =         9.631290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.24 K)
  nose potential ES     =        -9.339657
  nose kinetic   EPS    =         0.001540
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354136 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5648
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6394.34 KBytes
  max/ min on nodes  :        804.53        796.52

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1080: real time    6.4827


--------------------------------------- Iteration   3502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6092: real time    1.6097
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7850: real time    1.8200

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1501793E-01  (-0.7469557E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0595152 magnetization 

  free energy =  -0.461662327512E+03  energy without entropy=  -0.461393206124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0834: real time    1.0836
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2717: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1309944E-04  (-0.1307320E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0595073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.461662340612E+03  energy without entropy=  -0.461393220511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9564: real time    0.9568
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0814: real time    1.0996

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.1203957E-06  (-0.2286061E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0595073 magnetization 

  free energy =  -0.461662340732E+03  energy without entropy=  -0.461393220027E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.53373  -624.89579  -628.74616     0.11880     0.43008    -1.09361
  Hartree     3.19960     4.77979     3.70483    -0.11472     0.31393    -0.63536
  E(xc)    -439.40597  -439.36379  -439.41738    -0.00157     0.00926     0.00950
  Local      26.76328    22.85164    24.18311     0.02494    -0.93939     1.54289
  n-local   376.97024   376.97024   376.97024     0.00000     0.00000     0.00000
  augment    17.13597    17.13597    17.13597     0.00000     0.00000     0.00000
  Kinetic   621.48786   619.81941   621.65471    -0.30626    -0.48473    -0.05119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.70577     9.38599     7.57383    -0.27881    -0.67085    -0.22777
  in kB       2.41961     2.94720     2.37818    -0.08755    -0.21065    -0.07152
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.60 kB
  Total+kin.     4.793       4.733       4.266      -0.071      -0.117      -0.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66234073 eV

  energy  without entropy=     -461.39322003  energy(sigma->0) =     -461.52778038
 
 d Force = 0.1502727E-01[-0.311E-02, 0.332E-01]  d Energy = 0.1503105E-01-0.379E-05
 d Force = 0.8166460E-01[ 0.422E-01, 0.121E+00]  d Ewald  = 0.8166864E-01-0.404E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.662341  see above
  kinetic energy EKIN   =         9.619667
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.88 K)
  nose potential ES     =        -9.312866
  nose kinetic   EPS    =         0.001457
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354083 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5987
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6392.03 KBytes
  max/ min on nodes  :        803.59        796.84

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1274: real time    6.5233


--------------------------------------- Iteration   3503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5838: real time    1.5841
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7595: real time    1.7990

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1107342E-01  (-0.7331207E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0593624 magnetization 

  free energy =  -0.461673414028E+03  energy without entropy=  -0.461404342744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0829: real time    1.0831
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2749: real time    1.2945

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9925844E-05  (-0.9870724E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0593620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.461673423953E+03  energy without entropy=  -0.461404352366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9847: real time    0.9849
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1163: real time    1.1308

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5972515E-07  (-0.1860066E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0593620 magnetization 

  free energy =  -0.461673424013E+03  energy without entropy=  -0.461404352870E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.40537  -625.04951  -628.78723     0.07534     0.42645    -1.10014
  Hartree     3.20247     4.75456     3.67420    -0.11385     0.31373    -0.62535
  E(xc)    -439.39685  -439.35682  -439.41567    -0.00212     0.01117     0.00848
  Local      26.73726    22.96262    24.24204     0.02360    -0.92189     1.53974
  n-local   376.93575   376.93575   376.93575     0.00000     0.00000     0.00000
  augment    17.13482    17.13482    17.13482     0.00000     0.00000     0.00000
  Kinetic   621.40378   619.80433   621.69995    -0.27538    -0.54189     0.01498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.70037     9.27426     7.57238    -0.29241    -0.71243    -0.16230
  in kB       2.41791     2.91211     2.37772    -0.09182    -0.22370    -0.05096
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.58 kB
  Total+kin.     4.806       4.683       4.258      -0.073      -0.123      -0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67342401 eV

  energy  without entropy=     -461.40435287  energy(sigma->0) =     -461.53888844
 
 d Force = 0.1110106E-01[-0.702E-02, 0.292E-01]  d Energy = 0.1108328E-01 0.178E-04
 d Force = 0.6642346E-01[ 0.269E-01, 0.106E+00]  d Ewald  = 0.6642735E-01-0.388E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1944


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.673424  see above
  kinetic energy EKIN   =         9.605063
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.42 K)
  nose potential ES     =        -9.286967
  nose kinetic   EPS    =         0.001340
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353987 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.5507
    FEWALD:  cpu time    0.0236: real time    0.0245

 real space projection operators:
  total allocation   :       6391.84 KBytes
  max/ min on nodes  :        804.34        796.13

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1403: real time    6.4862


--------------------------------------- Iteration   3504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5772: real time    1.5774
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7535: real time    1.7896

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.7039751E-02  (-0.8516384E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0592476 magnetization 

  free energy =  -0.461680463705E+03  energy without entropy=  -0.461411572040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1146
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0732: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2824

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1242421E-04  (-0.1239378E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0592461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.461680476129E+03  energy without entropy=  -0.461411586959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9638: real time    0.9640
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0906: real time    1.1081

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1106077E-06  (-0.2196663E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0592461 magnetization 

  free energy =  -0.461680476239E+03  energy without entropy=  -0.461411585182E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.27263  -625.19986  -628.82032     0.02973     0.42317    -1.10240
  Hartree     3.20695     4.73159     3.65136    -0.11325     0.31170    -0.61241
  E(xc)    -439.38795  -439.35068  -439.41574    -0.00255     0.01315     0.00735
  Local      26.70537    23.06533    24.28537     0.02578    -0.89630     1.52804
  n-local   376.91070   376.91070   376.91070     0.00000     0.00000     0.00000
  augment    17.13387    17.13387    17.13387     0.00000     0.00000     0.00000
  Kinetic   621.32550   619.79202   621.74769    -0.24701    -0.59794     0.08205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.71033     9.17148     7.58145    -0.30730    -0.74622    -0.09737
  in kB       2.42104     2.87984     2.38057    -0.09649    -0.23431    -0.03057
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.57 kB
  Total+kin.     4.822       4.637       4.252      -0.075      -0.127      -0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68047624 eV

  energy  without entropy=     -461.41158518  energy(sigma->0) =     -461.54603071
 
 d Force = 0.7087860E-02[-0.110E-01, 0.252E-01]  d Energy = 0.7052226E-02 0.356E-04
 d Force = 0.5070305E-01[ 0.111E-01, 0.903E-01]  d Ewald  = 0.5070681E-01-0.376E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1942


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.680476  see above
  kinetic energy EKIN   =         9.587752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.89 K)
  nose potential ES     =        -9.262319
  nose kinetic   EPS    =         0.001190
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353853 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5413
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6390.94 KBytes
  max/ min on nodes  :        803.91        795.08

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.1020: real time    6.4295


--------------------------------------- Iteration   3505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1167
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5724: real time    1.5726
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7482: real time    1.7856

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3036066E-02  (-0.1036533E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0591576 magnetization 

  free energy =  -0.461683512195E+03  energy without entropy=  -0.461414905971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0825: real time    1.0826
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2900

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1394802E-04  (-0.1392949E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0591571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.461683526143E+03  energy without entropy=  -0.461414920511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9497: real time    0.9499
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0638: real time    1.0915

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1309227E-06  (-0.2278997E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0591571 magnetization 

  free energy =  -0.461683526274E+03  energy without entropy=  -0.461414920678E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2278: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -630.13708  -625.34507  -628.84532    -0.01764     0.42078    -1.09991
  Hartree     3.21307     4.71059     3.63598    -0.11292     0.30787    -0.59652
  E(xc)    -439.38022  -439.34504  -439.41705    -0.00287     0.01521     0.00611
  Local      26.66839    23.15884    24.31324     0.03155    -0.86286     1.50735
  n-local   376.88789   376.88789   376.88789     0.00000     0.00000     0.00000
  augment    17.13313    17.13313    17.13313     0.00000     0.00000     0.00000
  Kinetic   621.25402   619.78234   621.79764    -0.22157    -0.65255     0.14935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72771     9.07118     7.59402    -0.32345    -0.77155    -0.03362
  in kB       2.42650     2.84835     2.38452    -0.10156    -0.24227    -0.01056
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.56 kB
  Total+kin.     4.840       4.591       4.246      -0.079      -0.130      -0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68352627 eV

  energy  without entropy=     -461.41492068  energy(sigma->0) =     -461.54922348
 
 d Force = 0.3058973E-02[-0.150E-01, 0.211E-01]  d Energy = 0.3050034E-02 0.894E-05
 d Force = 0.3464438E-01[-0.499E-02, 0.743E-01]  d Ewald  = 0.3464791E-01-0.353E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.683526  see above
  kinetic energy EKIN   =         9.568141
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.28 K)
  nose potential ES     =        -9.239349
  nose kinetic   EPS    =         0.001005
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353729 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3818: real time    0.5625
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6391.33 KBytes
  max/ min on nodes  :        804.38        795.90

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0700: real time    6.4487


--------------------------------------- Iteration   3506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4896: real time    1.4901
       DOS:  cpu time    0.0026: real time    0.0043
    CHARGE:  cpu time    0.0598: real time    0.0615
    MIXING:  cpu time    0.0043: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6653: real time    1.7083

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.8794300E-03  (-0.8829518E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590926 magnetization 

  free energy =  -0.461682646713E+03  energy without entropy=  -0.461414397816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1082
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0479: real time    1.0484
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2287: real time    1.2527

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6175346E-05  (-0.6141405E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  0.7016

  free energy =  -0.461682652888E+03  energy without entropy=  -0.461414406182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9835: real time    0.9836
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1107: real time    1.1281

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.2933029E-07  (-0.1370026E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0590894 magnetization 

  free energy =  -0.461682652918E+03  energy without entropy=  -0.461414404672E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.00025  -625.48350  -628.86210    -0.06637     0.41981    -1.09223
  Hartree     3.22007     4.69258     3.62862    -0.11287     0.30229    -0.57755
  E(xc)    -439.37468  -439.33983  -439.41893    -0.00308     0.01731     0.00479
  Local      26.62792    23.24094    24.32488     0.04083    -0.82213     1.47721
  n-local   376.87331   376.87331   376.87331     0.00000     0.00000     0.00000
  augment    17.13255    17.13255    17.13255     0.00000     0.00000     0.00000
  Kinetic   621.18994   619.77491   621.84942    -0.19914    -0.70508     0.21614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.75737     8.97948     7.61625    -0.34062    -0.78781     0.02835
  in kB       2.43581     2.81955     2.39150    -0.10695    -0.24737     0.00890
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.55 kB
  Total+kin.     4.860       4.549       4.243      -0.083      -0.131      -0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68265292 eV

  energy  without entropy=     -461.41440467  energy(sigma->0) =     -461.54852879
 
 d Force =-0.8832939E-03[-0.189E-01, 0.171E-01]  d Energy =-0.8733562E-03-0.994E-05
 d Force = 0.1838415E-01[-0.213E-01, 0.580E-01]  d Ewald  = 0.1838727E-01-0.312E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.682653  see above
  kinetic energy EKIN   =         9.546791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.61 K)
  nose potential ES     =        -9.218542
  nose kinetic   EPS    =         0.000795
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353609 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5512
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6393.16 KBytes
  max/ min on nodes  :        805.00        795.62

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9991: real time    6.3656


--------------------------------------- Iteration   3507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5418: real time    1.5422
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7178: real time    1.7565

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.4721907E-02  (-0.8532497E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0590414 magnetization 

  free energy =  -0.461677930981E+03  energy without entropy=  -0.461410081975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2576: real time    1.2777

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7480024E-05  (-0.7451437E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0590414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687

  free energy =  -0.461677938461E+03  energy without entropy=  -0.461410089180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9165: real time    0.9170
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0348: real time    1.0589

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5261109E-07  (-0.1394435E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0590414 magnetization 

  free energy =  -0.461677938513E+03  energy without entropy=  -0.461410090227E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.86372  -625.61364  -628.87055    -0.11604     0.42075    -1.07892
  Hartree     3.22835     4.67723     3.62877    -0.11304     0.29497    -0.55561
  E(xc)    -439.37196  -439.33536  -439.42071    -0.00316     0.01946     0.00338
  Local      26.58435    23.31102    24.32071     0.05362    -0.77456     1.43738
  n-local   376.86732   376.86732   376.86732     0.00000     0.00000     0.00000
  augment    17.13215    17.13215    17.13215     0.00000     0.00000     0.00000
  Kinetic   621.13429   619.76958   621.90263    -0.18001    -0.75528     0.28188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79928     8.89680     7.64882    -0.35863    -0.79467     0.08811
  in kB       2.44897     2.79359     2.40172    -0.11261    -0.24953     0.02767
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.55 kB
  Total+kin.     4.883       4.510       4.242      -0.088      -0.129       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67793851 eV

  energy  without entropy=     -461.41009023  energy(sigma->0) =     -461.54401437
 
 d Force =-0.4708907E-02[-0.226E-01, 0.132E-01]  d Energy =-0.4714404E-02 0.550E-05
 d Force = 0.2064525E-02[-0.375E-01, 0.417E-01]  d Ewald  = 0.2067513E-02-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.677939  see above
  kinetic energy EKIN   =         9.524327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.92 K)
  nose potential ES     =        -9.200425
  nose kinetic   EPS    =         0.000571
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353465 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5469
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6393.12 KBytes
  max/ min on nodes  :        805.47        795.23

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9930: real time    6.3503


--------------------------------------- Iteration   3508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5618: real time    1.5620
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7381: real time    1.7771

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.8478202E-02  (-0.8186068E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590093 magnetization 

  free energy =  -0.461669460259E+03  energy without entropy=  -0.461402023674E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1131
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0579: real time    1.0581
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2460: real time    1.2636

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6697751E-05  (-0.6679763E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  0.7763

  free energy =  -0.461669466957E+03  energy without entropy=  -0.461402032080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8945: real time    0.8947
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0121: real time    1.0372

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3366404E-07  (-0.1179830E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590134 magnetization 

  free energy =  -0.461669466990E+03  energy without entropy=  -0.461402031241E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.72900  -625.73418  -628.87055    -0.16618     0.42405    -1.05955
  Hartree     3.23711     4.66585     3.63685    -0.11338     0.28608    -0.53067
  E(xc)    -439.37218  -439.33233  -439.42205    -0.00313     0.02160     0.00192
  Local      26.53923    23.36696    24.30017     0.06970    -0.72083     1.38750
  n-local   376.86119   376.86119   376.86119     0.00000     0.00000     0.00000
  augment    17.13191    17.13191    17.13191     0.00000     0.00000     0.00000
  Kinetic   621.08775   619.76606   621.95684    -0.16404    -0.80270     0.34593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.84452     8.81397     7.68287    -0.37704    -0.79179     0.14512
  in kB       2.46317     2.76758     2.41242    -0.11839    -0.24862     0.04557
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.54 kB
  Total+kin.     4.906       4.472       4.242      -0.094      -0.126       0.023


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.66946699 eV

  energy  without entropy=     -461.40203124  energy(sigma->0) =     -461.53574912
 
 d Force =-0.8459056E-02[-0.264E-01, 0.946E-02]  d Energy =-0.8471523E-02 0.125E-04
 d Force =-0.1418744E-01[-0.537E-01, 0.254E-01]  d Ewald  =-0.1418478E-01-0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.669467  see above
  kinetic energy EKIN   =         9.501355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.20 K)
  nose potential ES     =        -9.185550
  nose kinetic   EPS    =         0.000353
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353309 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.5523
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6394.06 KBytes
  max/ min on nodes  :        805.66        795.86

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9882: real time    6.3505


--------------------------------------- Iteration   3509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5290: real time    1.5293
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7051: real time    1.7452

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.1214292E-01  (-0.8102769E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590036 magnetization 

  free energy =  -0.461657324034E+03  energy without entropy=  -0.461390287905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0577: real time    1.0579
       DOS:  cpu time    0.0024: real time    0.0046
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2729

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5906164E-05  (-0.5867579E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635

  free energy =  -0.461657329940E+03  energy without entropy=  -0.461390292192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1221
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8705: real time    0.8708
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9959: real time    1.0208

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1642729E-07  (-0.1129001E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590095 magnetization 

  free energy =  -0.461657329957E+03  energy without entropy=  -0.461390293531E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0693: real time    0.0693
    FORLOC:  cpu time    0.2155: real time    0.2155
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.59751  -625.84395  -628.86201    -0.21634     0.43014    -1.03375
  Hartree     3.24677     4.65757     3.65233    -0.11397     0.27567    -0.50275
  E(xc)    -439.37491  -439.33155  -439.42305    -0.00297     0.02372     0.00043
  Local      26.49277    23.40910    24.26388     0.08907    -0.66138     1.32727
  n-local   376.86246   376.86246   376.86246     0.00000     0.00000     0.00000
  augment    17.13187    17.13187    17.13187     0.00000     0.00000     0.00000
  Kinetic   621.05109   619.76403   622.01186    -0.15117    -0.84725     0.40797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.90105     8.73804     7.72586    -0.39539    -0.77911     0.19916
  in kB       2.48093     2.74374     2.42592    -0.12415    -0.24464     0.06254
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.54 kB
  Total+kin.     4.931       4.437       4.245      -0.101      -0.120       0.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.65732996 eV

  energy  without entropy=     -461.39029353  energy(sigma->0) =     -461.52381174
 
 d Force =-0.1216341E-01[-0.301E-01, 0.574E-02]  d Energy =-0.1213703E-01-0.264E-04
 d Force =-0.3025825E-01[-0.697E-01, 0.922E-02]  d Ewald  =-0.3025585E-01-0.240E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2243


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.657330  see above
  kinetic energy EKIN   =         9.478461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.49 K)
  nose potential ES     =        -9.174487
  nose kinetic   EPS    =         0.000165
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353191 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3768: real time    0.6086
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6393.87 KBytes
  max/ min on nodes  :        804.38        796.37

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9333: real time    6.3917


--------------------------------------- Iteration   3510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1319
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.4639: real time    1.4641
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6404: real time    1.6931

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.1572591E-01  (-0.7797646E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590315 magnetization 

  free energy =  -0.461641604031E+03  energy without entropy=  -0.461374927539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0834: real time    1.0837
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2916

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4632323E-05  (-0.4628493E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  0.7775

  free energy =  -0.461641608664E+03  energy without entropy=  -0.461374933125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1045
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8958: real time    0.8960
       DOS:  cpu time    0.0024: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.0154: real time    1.0287

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2830848E-07  (-0.8555670E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0590332 magnetization 

  free energy =  -0.461641608692E+03  energy without entropy=  -0.461374932661E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0671
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.47063  -625.94198  -628.84483    -0.26606     0.43936    -1.00118
  Hartree     3.25633     4.65369     3.67540    -0.11479     0.26382    -0.47196
  E(xc)    -439.37940  -439.33357  -439.42429    -0.00267     0.02575    -0.00104
  Local      26.44668    23.43564    24.21175     0.11149    -0.59693     1.25668
  n-local   376.86622   376.86622   376.86622     0.00000     0.00000     0.00000
  augment    17.13205    17.13205    17.13205     0.00000     0.00000     0.00000
  Kinetic   621.02495   619.76301   622.06729    -0.14113    -0.88858     0.46732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.96471     8.66357     7.77209    -0.41315    -0.75657     0.24981
  in kB       2.50091     2.72036     2.44043    -0.12973    -0.23756     0.07844
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.54 kB
  Total+kin.     4.957       4.404       4.248      -0.108      -0.111       0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64160869 eV

  energy  without entropy=     -461.37493266  energy(sigma->0) =     -461.50827068
 
 d Force =-0.1573848E-01[-0.336E-01, 0.209E-02]  d Energy =-0.1572126E-01-0.172E-04
 d Force =-0.4604208E-01[-0.854E-01,-0.666E-02]  d Ewald  =-0.4603968E-01-0.239E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.2950


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.641609  see above
  kinetic energy EKIN   =         9.456304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.80 K)
  nose potential ES     =        -9.167799
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353066 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.6229
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6394.06 KBytes
  max/ min on nodes  :        803.98        796.05

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9145: real time    6.4696


--------------------------------------- Iteration   3511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1446
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4970: real time    1.4973
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6731: real time    1.7371

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1910784E-01  (-0.7816905E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0590803 magnetization 

  free energy =  -0.461622500826E+03  energy without entropy=  -0.461356129883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0595: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2670

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5627819E-05  (-0.5606620E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0590763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6170

  free energy =  -0.461622506453E+03  energy without entropy=  -0.461356134991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1081
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9035: real time    0.9037
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0286: real time    1.0406

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3062223E-07  (-0.1175208E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0590763 magnetization 

  free energy =  -0.461622506484E+03  energy without entropy=  -0.461356136008E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3351
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.34957  -626.02745  -628.81897    -0.31488     0.45206    -0.96154
  Hartree     3.26660     4.65314     3.70529    -0.11578     0.25065    -0.43837
  E(xc)    -439.38486  -439.33829  -439.42669    -0.00223     0.02768    -0.00244
  Local      26.40063    23.44734    24.14475     0.13670    -0.52808     1.17558
  n-local   376.87512   376.87512   376.87512     0.00000     0.00000     0.00000
  augment    17.13237    17.13237    17.13237     0.00000     0.00000     0.00000
  Kinetic   621.00990   619.76241   622.12280    -0.13378    -0.92677     0.52384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03870     8.59315     7.82317    -0.42996    -0.72446     0.29707
  in kB       2.52415     2.69825     2.45647    -0.13501    -0.22748     0.09328
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.54 kB
  Total+kin.     4.985       4.374       4.254      -0.115      -0.100       0.073


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62250648 eV

  energy  without entropy=     -461.35613601  energy(sigma->0) =     -461.48932125
 
 d Force =-0.1912710E-01[-0.369E-01,-0.137E-02]  d Energy =-0.1910221E-01-0.249E-04
 d Force =-0.6144098E-01[-0.101E+00,-0.222E-01]  d Ewald  =-0.6143904E-01-0.195E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.622506  see above
  kinetic energy EKIN   =         9.435579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.16 K)
  nose potential ES     =        -9.166033
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352958 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5356
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6393.52 KBytes
  max/ min on nodes  :        804.10        796.41

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9311: real time    6.2937


--------------------------------------- Iteration   3512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5562: real time    1.5565
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7315: real time    1.7683

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2241531E-01  (-0.8480217E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591432 magnetization 

  free energy =  -0.461600091148E+03  energy without entropy=  -0.461333956583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0593: real time    1.0595
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1118275E-04  (-0.1117112E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712

  free energy =  -0.461600102331E+03  energy without entropy=  -0.461333968701E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3512(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0065: real time    1.0068
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1321: real time    1.1478

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1226636E-06  (-0.1839644E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0591414 magnetization 

  free energy =  -0.461600102454E+03  energy without entropy=  -0.461333968027E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2277: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.23544  -626.09975  -628.78443    -0.36237     0.46851    -0.91459
  Hartree     3.27622     4.65731     3.74239    -0.11692     0.23631    -0.40203
  E(xc)    -439.39063  -439.34494  -439.43111    -0.00164     0.02949    -0.00379
  Local      26.35666    23.44253    24.06272     0.16442    -0.45559     1.08396
  n-local   376.88691   376.88691   376.88691     0.00000     0.00000     0.00000
  augment    17.13286    17.13286    17.13286     0.00000     0.00000     0.00000
  Kinetic   621.00604   619.76213   622.17811    -0.12870    -0.96171     0.57714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12114     8.52556     7.87597    -0.44522    -0.68300     0.34068
  in kB       2.55003     2.67702     2.47305    -0.13980    -0.21446     0.10697
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.54 kB
  Total+kin.     5.015       4.347       4.261      -0.123      -0.087       0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60010245 eV

  energy  without entropy=     -461.33396803  energy(sigma->0) =     -461.46703524
 
 d Force =-0.2240515E-01[-0.402E-01,-0.463E-02]  d Energy =-0.2240403E-01-0.112E-05
 d Force =-0.7637324E-01[-0.116E+00,-0.372E-01]  d Ewald  =-0.7637159E-01-0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2114


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.600102  see above
  kinetic energy EKIN   =         9.416873
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.58 K)
  nose potential ES     =        -9.169701
  nose kinetic   EPS    =         0.000092
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352838 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6022
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6395.62 KBytes
  max/ min on nodes  :        804.65        796.05

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1067: real time    6.5096


--------------------------------------- Iteration   3513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6017: real time    1.6019
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7785: real time    1.8181

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2561755E-01  (-0.8682346E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0592284 magnetization 

  free energy =  -0.461574484784E+03  energy without entropy=  -0.461308510490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1149
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0717: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1050039E-04  (-0.1048407E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0592342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638

  free energy =  -0.461574495284E+03  energy without entropy=  -0.461308520987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9289: real time    0.9291
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0549: real time    1.0732

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8379220E-07  (-0.1634040E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0592342 magnetization 

  free energy =  -0.461574495368E+03  energy without entropy=  -0.461308521325E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.12917  -626.15844  -628.74127    -0.40813     0.48893    -0.86018
  Hartree     3.28659     4.66488     3.78558    -0.11823     0.22094    -0.36316
  E(xc)    -439.39641  -439.35237  -439.43814    -0.00091     0.03118    -0.00517
  Local      26.31397    23.42237    23.96703     0.19450    -0.38008     0.98198
  n-local   376.90946   376.90946   376.90946     0.00000     0.00000     0.00000
  augment    17.13359    17.13359    17.13359     0.00000     0.00000     0.00000
  Kinetic   621.01353   619.76165   622.23340    -0.12568    -0.99363     0.62728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22007     8.46965     7.93817    -0.45846    -0.63265     0.38075
  in kB       2.58110     2.65947     2.49258    -0.14396    -0.19865     0.11955
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.55 kB
  Total+kin.     5.048       4.325       4.271      -0.131      -0.072       0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.57449537 eV

  energy  without entropy=     -461.30852133  energy(sigma->0) =     -461.44150835
 
 d Force =-0.2561363E-01[-0.434E-01,-0.785E-02]  d Energy =-0.2560709E-01-0.654E-05
 d Force =-0.9075237E-01[-0.130E+00,-0.517E-01]  d Ewald  =-0.9075090E-01-0.146E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2108


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.574495  see above
  kinetic energy EKIN   =         9.400682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.07 K)
  nose potential ES     =        -9.179264
  nose kinetic   EPS    =         0.000339
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352738 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3775: real time    0.5902
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6396.21 KBytes
  max/ min on nodes  :        804.45        796.41

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0914: real time    6.4899


--------------------------------------- Iteration   3514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5251: real time    1.5255
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7012: real time    1.7422

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2866592E-01  (-0.8039170E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0593547 magnetization 

  free energy =  -0.461545829365E+03  energy without entropy=  -0.461279933096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1243
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0698: real time    1.0700
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2874

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6482520E-05  (-0.6475164E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0593558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578

  free energy =  -0.461545835848E+03  energy without entropy=  -0.461279941401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9007: real time    0.9009
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0151: real time    1.0417

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4861340E-07  (-0.1180820E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0593558 magnetization 

  free energy =  -0.461545835896E+03  energy without entropy=  -0.461279940430E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2263: real time    0.2265
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.03157  -626.20321  -628.68959    -0.45179     0.51354    -0.79820
  Hartree     3.29582     4.67731     3.83538    -0.11968     0.20466    -0.32193
  E(xc)    -439.40236  -439.35964  -439.44778    -0.00004     0.03275    -0.00666
  Local      26.27530    23.38527    23.85735     0.22662    -0.30226     0.87003
  n-local   376.93242   376.93242   376.93242     0.00000     0.00000     0.00000
  augment    17.13456    17.13456    17.13456     0.00000     0.00000     0.00000
  Kinetic   621.03181   619.76107   622.28855    -0.12434    -1.02243     0.67382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32448     8.41628     7.99940    -0.46923    -0.57374     0.41706
  in kB       2.61388     2.64271     2.51181    -0.14734    -0.18015     0.13096
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.56 kB
  Total+kin.     5.082       4.306       4.282      -0.139      -0.054       0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54583590 eV

  energy  without entropy=     -461.27994043  energy(sigma->0) =     -461.41288816
 
 d Force =-0.2865287E-01[-0.463E-01,-0.110E-01]  d Energy =-0.2865947E-01 0.660E-05
 d Force =-0.1044958E+00[-0.143E+00,-0.656E-01]  d Ewald  =-0.1044949E+00-0.849E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1414: real time    0.1953


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.545836  see above
  kinetic energy EKIN   =         9.387545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.67 K)
  nose potential ES     =        -9.195121
  nose kinetic   EPS    =         0.000771
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352641 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3744: real time    0.5433
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6394.18 KBytes
  max/ min on nodes  :        803.40        795.62

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9596: real time    6.3041


--------------------------------------- Iteration   3515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1280
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6065: real time    1.6068
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7824: real time    1.8294

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3149670E-01  (-0.8889172E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0594937 magnetization 

  free energy =  -0.461514339146E+03  energy without entropy=  -0.461248442376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1205638E-04  (-0.1205856E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0594938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716

  free energy =  -0.461514351202E+03  energy without entropy=  -0.461248453898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9659: real time    0.9667
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0913: real time    1.1086

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.1134949E-06  (-0.1947777E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0594938 magnetization 

  free energy =  -0.461514351316E+03  energy without entropy=  -0.461248454878E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0639
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2963
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.94327  -626.23397  -628.62960    -0.49299     0.54247    -0.72864
  Hartree     3.30604     4.69305     3.89006    -0.12123     0.18766    -0.27845
  E(xc)    -439.40897  -439.36630  -439.45951     0.00096     0.03423    -0.00835
  Local      26.23896    23.33315    23.73556     0.26051    -0.22282     0.74838
  n-local   376.95190   376.95190   376.95190     0.00000     0.00000     0.00000
  augment    17.13568    17.13568    17.13568     0.00000     0.00000     0.00000
  Kinetic   621.06071   619.75957   622.34380    -0.12444    -1.04842     0.71688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.42955     8.36158     8.05640    -0.47720    -0.50689     0.44981
  in kB       2.64687     2.62553     2.52970    -0.14984    -0.15916     0.14124
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.57 kB
  Total+kin.     5.116       4.289       4.292      -0.146      -0.034       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51435132 eV

  energy  without entropy=     -461.24845488  energy(sigma->0) =     -461.38140310
 
 d Force =-0.3148908E-01[-0.492E-01,-0.138E-01]  d Energy =-0.3148458E-01-0.450E-05
 d Force =-0.1175301E+00[-0.156E+00,-0.788E-01]  d Ewald  =-0.1175297E+00-0.419E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.514351  see above
  kinetic energy EKIN   =         9.377963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.37 K)
  nose potential ES     =        -9.217598
  nose kinetic   EPS    =         0.001408
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352579 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.5773
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6394.26 KBytes
  max/ min on nodes  :        803.12        795.70

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1203: real time    6.5083


--------------------------------------- Iteration   3516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1212
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5155: real time    1.5160
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6917: real time    1.7324

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.3422089E-01  (-0.8011129E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0596515 magnetization 

  free energy =  -0.461480130314E+03  energy without entropy=  -0.461214156791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2785

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5681068E-05  (-0.5682596E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0596516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  0.7453

  free energy =  -0.461480135995E+03  energy without entropy=  -0.461214163752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9617: real time    0.9619
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0878: real time    1.1037

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3177547E-07  (-0.1012705E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0596516 magnetization 

  free energy =  -0.461480136027E+03  energy without entropy=  -0.461214162953E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.86471  -626.25077  -628.56159    -0.53145     0.57583    -0.65156
  Hartree     3.31474     4.71350     3.95083    -0.12278     0.17002    -0.23310
  E(xc)    -439.41683  -439.37251  -439.47238     0.00205     0.03561    -0.01023
  Local      26.20825    23.26488    23.60047     0.29572    -0.14248     0.61780
  n-local   376.98035   376.98035   376.98035     0.00000     0.00000     0.00000
  augment    17.13693    17.13693    17.13693     0.00000     0.00000     0.00000
  Kinetic   621.09918   619.75725   622.39945    -0.12571    -1.07154     0.75631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54643     8.31814     8.12257    -0.48217    -0.43255     0.47922
  in kB       2.68357     2.61189     2.55048    -0.15140    -0.13582     0.15048
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.58 kB
  Total+kin.     5.151       4.277       4.307      -0.154      -0.012       0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48013603 eV

  energy  without entropy=     -461.21416295  energy(sigma->0) =     -461.34714949
 
 d Force =-0.3421521E-01[-0.519E-01,-0.165E-01]  d Energy =-0.3421529E-01 0.840E-07
 d Force =-0.1297879E+00[-0.168E+00,-0.912E-01]  d Ewald  =-0.1297877E+00-0.227E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.480136  see above
  kinetic energy EKIN   =         9.372271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.19 K)
  nose potential ES     =        -9.246930
  nose kinetic   EPS    =         0.002261
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352534 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.6016
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6394.38 KBytes
  max/ min on nodes  :        803.71        795.39

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0316: real time    6.4331


--------------------------------------- Iteration   3517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5610: real time    1.5612
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7368: real time    1.7749

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3682013E-01  (-0.7964038E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598286 magnetization 

  free energy =  -0.461443315864E+03  energy without entropy=  -0.461177197693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1239
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    1.2801

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6966922E-05  (-0.6943986E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5995
  0.5995

  free energy =  -0.461443322831E+03  energy without entropy=  -0.461177205121E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8879: real time    0.8880
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0032: real time    1.0303

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4142612E-07  (-0.1295211E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0598288 magnetization 

  free energy =  -0.461443322873E+03  energy without entropy=  -0.461177205525E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3337: real time    0.3338
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.79615  -626.25378  -628.48592    -0.56689     0.61372    -0.56713
  Hartree     3.32468     4.73699     4.01524    -0.12428     0.15197    -0.18606
  E(xc)    -439.42645  -439.37886  -439.48548     0.00321     0.03691    -0.01222
  Local      26.18074    23.18293    23.45464     0.33194    -0.06198     0.47886
  n-local   377.01167   377.01167   377.01167     0.00000     0.00000     0.00000
  augment    17.13833    17.13833    17.13833     0.00000     0.00000     0.00000
  Kinetic   621.14675   619.75311   622.45629    -0.12796    -1.09205     0.79229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66808     8.27890     8.19328    -0.48398    -0.35144     0.50574
  in kB       2.72177     2.59957     2.57269    -0.15197    -0.11035     0.15880
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.59 kB
  Total+kin.     5.188       4.269       4.324      -0.161       0.012       0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.44332287 eV

  energy  without entropy=     -461.17720553  energy(sigma->0) =     -461.31026420
 
 d Force =-0.3681945E-01[-0.545E-01,-0.191E-01]  d Energy =-0.3681315E-01-0.630E-05
 d Force =-0.1412009E+00[-0.180E+00,-0.103E+00]  d Ewald  =-0.1412016E+00 0.625E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.443323  see above
  kinetic energy EKIN   =         9.370731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.14 K)
  nose potential ES     =        -9.283259
  nose kinetic   EPS    =         0.003331
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352519 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3814: real time    0.5543
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6394.49 KBytes
  max/ min on nodes  :        803.28        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9880: real time    6.3455


--------------------------------------- Iteration   3518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5861: real time    1.5865
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7618: real time    1.8025

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3925704E-01  (-0.8060851E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0600284 magnetization 

  free energy =  -0.461404065787E+03  energy without entropy=  -0.461137745395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1137
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2613: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9778562E-05  (-0.9782657E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0600250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6952
  0.6952

  free energy =  -0.461404075565E+03  energy without entropy=  -0.461137755468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9194: real time    0.9197
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0462: real time    1.0655

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.8310826E-07  (-0.1553034E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0600250 magnetization 

  free energy =  -0.461404075648E+03  energy without entropy=  -0.461137755042E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.73771  -626.24335  -628.40310    -0.59913     0.65617    -0.47559
  Hartree     3.33302     4.76471     4.08464    -0.12568     0.13355    -0.13773
  E(xc)    -439.43804  -439.38606  -439.49812     0.00440     0.03810    -0.01421
  Local      26.15977    23.08679    23.29687     0.36880     0.01807     0.33259
  n-local   377.04519   377.04519   377.04519     0.00000     0.00000     0.00000
  augment    17.13985    17.13985    17.13985     0.00000     0.00000     0.00000
  Kinetic   621.20205   619.74723   622.51467    -0.13098    -1.10991     0.82463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79264     8.24287     8.26852    -0.48258    -0.26401     0.52969
  in kB       2.76089     2.58826     2.59631    -0.15153    -0.08290     0.16632
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.61 kB
  Total+kin.     5.224       4.265       4.345      -0.168       0.037       0.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40407565 eV

  energy  without entropy=     -461.13775504  energy(sigma->0) =     -461.27091535
 
 d Force =-0.3927664E-01[-0.570E-01,-0.216E-01]  d Energy =-0.3924722E-01-0.294E-04
 d Force =-0.1516992E+00[-0.190E+00,-0.113E+00]  d Ewald  =-0.1517004E+00 0.126E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1977


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.404076  see above
  kinetic energy EKIN   =         9.373540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.23 K)
  nose potential ES     =        -9.326621
  nose kinetic   EPS    =         0.004604
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352552 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5472
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.29 KBytes
  max/ min on nodes  :        802.97        796.13

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0617: real time    6.4027


--------------------------------------- Iteration   3519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5662: real time    1.5665
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7432: real time    1.7830

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4148750E-01  (-0.7321496E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0602398 magnetization 

  free energy =  -0.461362588061E+03  energy without entropy=  -0.461096019317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1130
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6283145E-05  (-0.6265596E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0602373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5940
  0.5940

  free energy =  -0.461362594344E+03  energy without entropy=  -0.461096025528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9170: real time    0.9172
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0445: real time    1.0588

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2517481E-07  (-0.1161406E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0602373 magnetization 

  free energy =  -0.461362594369E+03  energy without entropy=  -0.461096025844E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0694: real time    0.0694
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.68931  -626.21991  -628.31373    -0.62801     0.70321    -0.37727
  Hartree     3.34272     4.79524     4.15660    -0.12712     0.11500    -0.08833
  E(xc)    -439.45144  -439.39456  -439.51001     0.00560     0.03919    -0.01616
  Local      26.14233    22.97883    23.13001     0.40615     0.09695     0.17988
  n-local   377.08467   377.08467   377.08467     0.00000     0.00000     0.00000
  augment    17.14150    17.14150    17.14150     0.00000     0.00000     0.00000
  Kinetic   621.26466   619.73883   622.57507    -0.13452    -1.12529     0.85350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.92364     8.21312     8.35262    -0.47790    -0.17094     0.55161
  in kB       2.80202     2.57891     2.62272    -0.15006    -0.05368     0.17321
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.63 kB
  Total+kin.     5.261       4.265       4.369      -0.175       0.065       0.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.36259437 eV

  energy  without entropy=     -461.09602584  energy(sigma->0) =     -461.22931011
 
 d Force =-0.4147878E-01[-0.591E-01,-0.239E-01]  d Energy =-0.4148128E-01 0.250E-05
 d Force =-0.1612160E+00[-0.199E+00,-0.123E+00]  d Ewald  =-0.1612181E+00 0.205E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1909


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.362594  see above
  kinetic energy EKIN   =         9.380909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.46 K)
  nose potential ES     =        -9.376948
  nose kinetic   EPS    =         0.006054
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352579 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3811: real time    0.5297
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        803.55        796.76

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.0382: real time    6.3452


--------------------------------------- Iteration   3520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5185: real time    1.5187
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6942: real time    1.7306

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4335056E-01  (-0.6958161E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0604545 magnetization 

  free energy =  -0.461319243781E+03  energy without entropy=  -0.461052393814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2776

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6044781E-05  (-0.6047016E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0604488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6136

  free energy =  -0.461319249826E+03  energy without entropy=  -0.461052400839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8715: real time    0.8717
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9866: real time    1.0137

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3570267E-07  (-0.1169122E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0604488 magnetization 

  free energy =  -0.461319249862E+03  energy without entropy=  -0.461052400461E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.65073  -626.18403  -628.21851    -0.65343     0.75481    -0.27262
  Hartree     3.35105     4.82955     4.23229    -0.12845     0.09649    -0.03830
  E(xc)    -439.46617  -439.40445  -439.52123     0.00678     0.04016    -0.01806
  Local      26.13137    22.85888    22.95329     0.44344     0.17396     0.02212
  n-local   377.12535   377.12535   377.12535     0.00000     0.00000     0.00000
  augment    17.14316    17.14316    17.14316     0.00000     0.00000     0.00000
  Kinetic   621.33292   619.72797   622.63759    -0.13844    -1.13818     0.87865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05546     8.18494     8.44046    -0.47011    -0.07276     0.57179
  in kB       2.84341     2.57007     2.65030    -0.14761    -0.02285     0.17954
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.65 kB
  Total+kin.     5.297       4.267       4.397      -0.182       0.093       0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.31924986 eV

  energy  without entropy=     -461.05240046  energy(sigma->0) =     -461.18582516
 
 d Force =-0.4335629E-01[-0.609E-01,-0.258E-01]  d Energy =-0.4334451E-01-0.118E-04
 d Force =-0.1696825E+00[-0.208E+00,-0.132E+00]  d Ewald  =-0.1696852E+00 0.270E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1970


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.319250  see above
  kinetic energy EKIN   =         9.393019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.84 K)
  nose potential ES     =        -9.434057
  nose kinetic   EPS    =         0.007641
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352647 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5612
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6398.83 KBytes
  max/ min on nodes  :        803.87        796.72

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9333: real time    6.2904


--------------------------------------- Iteration   3521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5809: real time    1.5810
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.7949

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4506104E-01  (-0.7507807E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606653 magnetization 

  free energy =  -0.461274188784E+03  energy without entropy=  -0.461007041612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0582: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2713

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1084027E-04  (-0.1083292E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672

  free energy =  -0.461274199624E+03  energy without entropy=  -0.461007050467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9505: real time    0.9507
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0743: real time    1.0905

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9459973E-07  (-0.1785817E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0606700 magnetization 

  free energy =  -0.461274199719E+03  energy without entropy=  -0.461007052250E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.62159  -626.13637  -628.11826    -0.67537     0.81093    -0.16215
  Hartree     3.36107     4.86616     4.30919    -0.12959     0.07816     0.01201
  E(xc)    -439.48143  -439.41554  -439.53198     0.00791     0.04100    -0.01993
  Local      26.12341    22.72957    22.76994     0.48020     0.24848    -0.13937
  n-local   377.16422   377.16422   377.16422     0.00000     0.00000     0.00000
  augment    17.14491    17.14491    17.14491     0.00000     0.00000     0.00000
  Kinetic   621.40642   619.71413   622.70257    -0.14251    -1.14859     0.90014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.18550     8.15558     8.52911    -0.45936     0.02998     0.59069
  in kB       2.88424     2.56085     2.67814    -0.14424     0.00941     0.18548
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.68 kB
  Total+kin.     5.331       4.272       4.426      -0.188       0.124       0.215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.27419972 eV

  energy  without entropy=     -461.00705225  energy(sigma->0) =     -461.14062598
 
 d Force =-0.4507041E-01[-0.627E-01,-0.274E-01]  d Energy =-0.4505014E-01-0.203E-04
 d Force =-0.1770531E+00[-0.215E+00,-0.139E+00]  d Ewald  =-0.1770566E+00 0.353E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1929


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.274200  see above
  kinetic energy EKIN   =         9.409788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.36 K)
  nose potential ES     =        -9.497651
  nose kinetic   EPS    =         0.009314
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352749 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6024
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        803.28        796.88

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0733: real time    6.4777


--------------------------------------- Iteration   3522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5486: real time    1.5491
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7237: real time    1.7640

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4652635E-01  (-0.6867378E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609067 magnetization 

  free energy =  -0.461227673275E+03  energy without entropy=  -0.460960224598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1201
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0730: real time    1.0735
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2679: real time    1.2867

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6828981E-05  (-0.6811072E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6783
  0.6783

  free energy =  -0.461227680104E+03  energy without entropy=  -0.460960231817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9531: real time    0.9533
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0806: real time    1.0980

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3472405E-07  (-0.1176249E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609122 magnetization 

  free energy =  -0.461227680138E+03  energy without entropy=  -0.460960231790E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0688
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3352
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.60136  -626.07770  -628.01389    -0.69383     0.87153    -0.04648
  Hartree     3.36966     4.90594     4.38892    -0.13046     0.06022     0.06215
  E(xc)    -439.49646  -439.42769  -439.54255     0.00902     0.04167    -0.02176
  Local      26.12145    22.59098    22.57898     0.51596     0.31981    -0.30292
  n-local   377.20058   377.20058   377.20058     0.00000     0.00000     0.00000
  augment    17.14684    17.14684    17.14684     0.00000     0.00000     0.00000
  Kinetic   621.48399   619.69772   622.77010    -0.14674    -1.15642     0.91775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.31322     8.12518     8.61749    -0.44605     0.13680     0.60873
  in kB       2.92434     2.55130     2.70589    -0.14006     0.04295     0.19114
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.70 kB
  Total+kin.     5.364       4.278       4.457      -0.194       0.155       0.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22768014 eV

  energy  without entropy=     -460.96023179  energy(sigma->0) =     -461.09395596
 
 d Force =-0.4650348E-01[-0.641E-01,-0.290E-01]  d Energy =-0.4651958E-01 0.161E-04
 d Force =-0.1832613E+00[-0.221E+00,-0.146E+00]  d Ewald  =-0.1832654E+00 0.417E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1921


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.227680  see above
  kinetic energy EKIN   =         9.431149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.02 K)
  nose potential ES     =        -9.567315
  nose kinetic   EPS    =         0.011008
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352838 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5851
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.65 KBytes
  max/ min on nodes  :        803.36        796.48

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0659: real time    6.4412


--------------------------------------- Iteration   3523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5284: real time    1.5286
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7039: real time    1.7490

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.4756540E-01  (-0.6533959E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0611683 magnetization 

  free energy =  -0.461180114704E+03  energy without entropy=  -0.460912376664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6056408E-05  (-0.6036969E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0611649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

  free energy =  -0.461180120760E+03  energy without entropy=  -0.460912383020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1121
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9110: real time    0.9113
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0377: real time    1.0527

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.2897741E-07  (-0.1281486E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0611649 magnetization 

  free energy =  -0.461180120789E+03  energy without entropy=  -0.460912383979E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.58939  -626.00889  -627.90642    -0.70890     0.93652     0.07366
  Hartree     3.38042     4.94731     4.46841    -0.13102     0.04278     0.11166
  E(xc)    -439.51065  -439.44082  -439.55320     0.01009     0.04214    -0.02349
  Local      26.12125    22.44595    22.38431     0.55027     0.38734    -0.46691
  n-local   377.24181   377.24181   377.24181     0.00000     0.00000     0.00000
  augment    17.14887    17.14887    17.14887     0.00000     0.00000     0.00000
  Kinetic   621.56513   619.67803   622.84014    -0.15095    -1.16164     0.93146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44595     8.10077     8.71242    -0.43051     0.24714     0.62637
  in kB       2.96602     2.54364     2.73570    -0.13518     0.07760     0.19668
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.73 kB
  Total+kin.     5.397       4.289       4.492      -0.199       0.188       0.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18012079 eV

  energy  without entropy=     -460.91238398  energy(sigma->0) =     -461.04625238
 
 d Force =-0.4756129E-01[-0.651E-01,-0.300E-01]  d Energy =-0.4755935E-01-0.194E-05
 d Force =-0.1882459E+00[-0.226E+00,-0.151E+00]  d Ewald  =-0.1882507E+00 0.482E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1885


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.180121  see above
  kinetic energy EKIN   =         9.457021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.82 K)
  nose potential ES     =        -9.642522
  nose kinetic   EPS    =         0.012654
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352968 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3775: real time    0.5254
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.97        797.11

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    5.9930: real time    6.3040


--------------------------------------- Iteration   3524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5859: real time    1.5863
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7623: real time    1.8005

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4829600E-01  (-0.7467223E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0614301 magnetization 

  free energy =  -0.461131824763E+03  energy without entropy=  -0.460863822487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1131
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0741: real time    1.0744
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2633: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1141146E-04  (-0.1141297E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0614316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728

  free energy =  -0.461131836175E+03  energy without entropy=  -0.460863836669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1164
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9743: real time    0.9745
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1009: real time    1.1203

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1076874E-06  (-0.1802122E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0614316 magnetization 

  free energy =  -0.461131836282E+03  energy without entropy=  -0.460863835752E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.58489  -625.93087  -627.79698    -0.72069     1.00577     0.19748
  Hartree     3.38999     4.99141     4.54940    -0.13125     0.02592     0.16009
  E(xc)    -439.52360  -439.45493  -439.56409     0.01114     0.04242    -0.02506
  Local      26.12590    22.29442    22.18500     0.58275     0.45061    -0.62940
  n-local   377.27883   377.27883   377.27883     0.00000     0.00000     0.00000
  augment    17.15102    17.15102    17.15102     0.00000     0.00000     0.00000
  Kinetic   621.64842   619.65555   622.91266    -0.15512    -1.16423     0.94085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.57418     8.07395     8.80435    -0.41317     0.36050     0.64395
  in kB       3.00629     2.53522     2.76456    -0.12974     0.11320     0.20220
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.75 kB
  Total+kin.     5.428       4.301       4.528      -0.205       0.222       0.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13183628 eV

  energy  without entropy=     -460.86383575  energy(sigma->0) =     -460.99783602
 
 d Force =-0.4830609E-01[-0.659E-01,-0.307E-01]  d Energy =-0.4828451E-01-0.216E-04
 d Force =-0.1919551E+00[-0.229E+00,-0.155E+00]  d Ewald  =-0.1919606E+00 0.543E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.131836  see above
  kinetic energy EKIN   =         9.487155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.76 K)
  nose potential ES     =        -9.722633
  nose kinetic   EPS    =         0.014175
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353140 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5667
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6401.02 KBytes
  max/ min on nodes  :        803.55        798.12

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.1199: real time    6.4859


--------------------------------------- Iteration   3525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1904
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5960: real time    1.5962
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7721: real time    1.8832

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4852398E-01  (-0.6685157E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0617106 magnetization 

  free energy =  -0.461083312190E+03  energy without entropy=  -0.460815086179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1181
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0632: real time    1.0637
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2749

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7908628E-05  (-0.7908362E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0617054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834

  free energy =  -0.461083320099E+03  energy without entropy=  -0.460815093812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1229
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9990: real time    0.9992
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1187: real time    1.1514

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.5194033E-07  (-0.1413727E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0617054 magnetization 

  free energy =  -0.461083320151E+03  energy without entropy=  -0.460815094657E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3365: real time    0.3366
    STRESS:  cpu time    0.1245: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.58700  -625.84466  -627.68675    -0.72938     1.07915     0.32409
  Hartree     3.40252     5.03610     4.62855    -0.13120     0.00983     0.20693
  E(xc)    -439.53535  -439.47003  -439.57537     0.01215     0.04252    -0.02647
  Local      26.13038    22.13989    21.98545     0.61309     0.50899    -0.78852
  n-local   377.31900   377.31900   377.31900     0.00000     0.00000     0.00000
  augment    17.15323    17.15323    17.15323     0.00000     0.00000     0.00000
  Kinetic   621.73350   619.62949   622.98740    -0.15900    -1.16405     0.94596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70479     8.05154     8.90003    -0.39435     0.47644     0.66199
  in kB       3.04730     2.52818     2.79461    -0.12383     0.14960     0.20786
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.78 kB
  Total+kin.     5.458       4.316       4.566      -0.210       0.258       0.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08332015 eV

  energy  without entropy=     -460.81509466  energy(sigma->0) =     -460.94920740
 
 d Force =-0.4852395E-01[-0.659E-01,-0.311E-01]  d Energy =-0.4851613E-01-0.781E-05
 d Force =-0.1943477E+00[-0.231E+00,-0.157E+00]  d Ewald  =-0.1943533E+00 0.563E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0091

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.083320  see above
  kinetic energy EKIN   =         9.521412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.83 K)
  nose potential ES     =        -9.806905
  nose kinetic   EPS    =         0.015494
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353319 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3778: real time    0.5360
    FEWALD:  cpu time    0.0232: real time    0.0245

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        803.91        797.34

    ORTHCH:  cpu time    0.1008: real time    0.1008
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.1315: real time    6.5958


--------------------------------------- Iteration   3526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1491
    SETDIJ:  cpu time    0.0260: real time    0.0299
     EDDAV:  cpu time    1.5246: real time    1.5308
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.6997: real time    1.7805

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.4820769E-01  (-0.6338057E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0619792 magnetization 

  free energy =  -0.461035112406E+03  energy without entropy=  -0.460766709160E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1284
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0687: real time    1.0691
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2574: real time    1.2911

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6644362E-05  (-0.6629339E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0619727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6059
  0.6059

  free energy =  -0.461035119050E+03  energy without entropy=  -0.460766718637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1863: real time    0.3272
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8946: real time    0.8950
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1095: real time    1.2512

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2882507E-07  (-0.1375397E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0619727 magnetization 

  free energy =  -0.461035119079E+03  energy without entropy=  -0.460766717555E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.59471  -625.75134  -627.57695    -0.73521     1.15648     0.45252
  Hartree     3.41393     5.08301     4.70806    -0.13081    -0.00525     0.25180
  E(xc)    -439.54617  -439.48600  -439.58717     0.01316     0.04252    -0.02773
  Local      26.13839    21.98183    21.78436     0.64081     0.56185    -0.94226
  n-local   377.35118   377.35118   377.35118     0.00000     0.00000     0.00000
  augment    17.15539    17.15539    17.15539     0.00000     0.00000     0.00000
  Kinetic   621.81872   619.60034   623.06404    -0.16266    -1.16117     0.94625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82524     8.02292     8.98741    -0.37471     0.59444     0.68058
  in kB       3.08512     2.51919     2.82204    -0.11766     0.18665     0.21370
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.81 kB
  Total+kin.     5.484       4.332       4.604      -0.215       0.293       0.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03511908 eV

  energy  without entropy=     -460.76671755  energy(sigma->0) =     -460.90091832
 
 d Force =-0.4818710E-01[-0.656E-01,-0.308E-01]  d Energy =-0.4820107E-01 0.140E-04
 d Force =-0.1953963E+00[-0.232E+00,-0.159E+00]  d Ewald  =-0.1954023E+00 0.608E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.035119  see above
  kinetic energy EKIN   =         9.559577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.01 K)
  nose potential ES     =        -9.894493
  nose kinetic   EPS    =         0.016538
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353498 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5501
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        803.75        797.27

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.1316: real time    6.6921


--------------------------------------- Iteration   3527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6141: real time    1.6143
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7897: real time    1.8229

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4744434E-01  (-0.7834548E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622341 magnetization 

  free energy =  -0.460987674712E+03  energy without entropy=  -0.460719155204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1330737E-04  (-0.1329707E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271

  free energy =  -0.460987688020E+03  energy without entropy=  -0.460719166009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1115
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0405: real time    1.0407
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1568: real time    1.1810

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1043677E-06  (-0.2055671E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622342 magnetization 

  free energy =  -0.460987688124E+03  energy without entropy=  -0.460719168408E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.60698  -625.65204  -627.46887    -0.73846     1.23755     0.58171
  Hartree     3.42878     5.12974     4.78445    -0.12993    -0.01919     0.29416
  E(xc)    -439.55651  -439.50240  -439.59969     0.01420     0.04244    -0.02889
  Local      26.14437    21.82408    21.58633     0.66541     0.60870    -1.08855
  n-local   377.38545   377.38545   377.38545     0.00000     0.00000     0.00000
  augment    17.15750    17.15750    17.15750     0.00000     0.00000     0.00000
  Kinetic   621.90380   619.56752   623.14231    -0.16612    -1.15524     0.94158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94493     7.99836     9.07599    -0.35489     0.71425     0.70002
  in kB       3.12270     2.51148     2.84986    -0.11144     0.22427     0.21980
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.83 kB
  Total+kin.     5.509       4.350       4.644      -0.220       0.330       0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98768812 eV

  energy  without entropy=     -460.71916841  energy(sigma->0) =     -460.85342827
 
 d Force =-0.4743626E-01[-0.648E-01,-0.301E-01]  d Energy =-0.4743095E-01-0.531E-05
 d Force =-0.1950986E+00[-0.232E+00,-0.159E+00]  d Ewald  =-0.1951050E+00 0.633E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1904


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.987688  see above
  kinetic energy EKIN   =         9.601191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.30 K)
  nose potential ES     =        -9.984455
  nose kinetic   EPS    =         0.017239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353713 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5570
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        803.75        798.01

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.1985: real time    6.5399


--------------------------------------- Iteration   3528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5794: real time    1.5796
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7548: real time    1.7960

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4622739E-01  (-0.7441467E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624934 magnetization 

  free energy =  -0.460941460625E+03  energy without entropy=  -0.460672885952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1468
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0813: real time    1.0814
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.3182

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8667729E-05  (-0.8645227E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6539
  0.6539

  free energy =  -0.460941469293E+03  energy without entropy=  -0.460672896603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9724: real time    0.9725
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0958: real time    1.1120

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3684090E-07  (-0.1465828E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0624970 magnetization 

  free energy =  -0.460941469330E+03  energy without entropy=  -0.460672895123E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.62269  -625.54794  -627.36380    -0.73942     1.32209     0.71057
  Hartree     3.44278     5.17790     4.86015    -0.12856    -0.03193     0.33353
  E(xc)    -439.56677  -439.51855  -439.61308     0.01523     0.04230    -0.02995
  Local      26.15219    21.66604    21.38991     0.68651     0.64924    -1.22524
  n-local   377.41852   377.41852   377.41852     0.00000     0.00000     0.00000
  augment    17.15963    17.15963    17.15963     0.00000     0.00000     0.00000
  Kinetic   621.98734   619.53186   623.22205    -0.16930    -1.14630     0.93155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05950     7.97597     9.16189    -0.33554     0.83540     0.72046
  in kB       3.15868     2.50445     2.87683    -0.10536     0.26232     0.22622
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.86 kB
  Total+kin.     5.532       4.370       4.684      -0.225       0.368       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94146933 eV

  energy  without entropy=     -460.67289512  energy(sigma->0) =     -460.80718223
 
 d Force =-0.4621359E-01[-0.635E-01,-0.289E-01]  d Energy =-0.4621879E-01 0.520E-05
 d Force =-0.1934560E+00[-0.230E+00,-0.157E+00]  d Ewald  =-0.1934622E+00 0.622E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.941469  see above
  kinetic energy EKIN   =         9.645755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.69 K)
  nose potential ES     =       -10.075763
  nose kinetic   EPS    =         0.017544
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353933 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5501
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        803.98        797.23

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.1028: real time    6.4785


--------------------------------------- Iteration   3529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5491: real time    1.5494
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7250: real time    1.7604

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.4448680E-01  (-0.7075108E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0627615 magnetization 

  free energy =  -0.460896982490E+03  energy without entropy=  -0.460628420052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1461
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0715: real time    1.0717
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.3110

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7945500E-05  (-0.7923496E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0627572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.460896990435E+03  energy without entropy=  -0.460628427946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1109
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9231: real time    0.9233
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0382: real time    1.0636

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3949390E-07  (-0.1536017E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0627572 magnetization 

  free energy =  -0.460896990475E+03  energy without entropy=  -0.460628429241E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.64065  -625.44025  -627.26301    -0.73845     1.40981     0.83791
  Hartree     3.46090     5.22489     4.93150    -0.12672    -0.04330     0.36952
  E(xc)    -439.57729  -439.53359  -439.62744     0.01616     0.04203    -0.03088
  Local      26.15561    21.51164    21.20009     0.70378     0.68303    -1.35050
  n-local   377.44014   377.44014   377.44014     0.00000     0.00000     0.00000
  augment    17.16172    17.16172    17.16172     0.00000     0.00000     0.00000
  Kinetic   622.06925   619.49268   623.30275    -0.17212    -1.13410     0.91610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.15819     7.94573     9.23426    -0.31735     0.95747     0.74215
  in kB       3.18967     2.49496     2.89955    -0.09965     0.30064     0.23303
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.89 kB
  Total+kin.     5.549       4.390       4.721      -0.230       0.406       0.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89699047 eV

  energy  without entropy=     -460.62842924  energy(sigma->0) =     -460.76270986
 
 d Force =-0.4447714E-01[-0.617E-01,-0.272E-01]  d Energy =-0.4447885E-01 0.172E-05
 d Force =-0.1905032E+00[-0.227E+00,-0.154E+00]  d Ewald  =-0.1905091E+00 0.590E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1880


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.896990  see above
  kinetic energy EKIN   =         9.692721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.15 K)
  nose potential ES     =       -10.167319
  nose kinetic   EPS    =         0.017418
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354170 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5580
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        804.45        797.66

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0110: real time    6.3904


--------------------------------------- Iteration   3530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1147
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5737: real time    1.5739
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7495: real time    1.7845

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4216120E-01  (-0.8037478E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0630076 magnetization 

  free energy =  -0.460854829233E+03  energy without entropy=  -0.460586341719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1103
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2456: real time    1.2629

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1227698E-04  (-0.1229253E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0630011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  0.7160

  free energy =  -0.460854841510E+03  energy without entropy=  -0.460586358564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1095
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0073: real time    1.0075
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1319: real time    1.1470

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1078479E-06  (-0.1863823E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0630011 magnetization 

  free energy =  -0.460854841618E+03  energy without entropy=  -0.460586356382E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2958: real time    0.2960
    FORHAR:  cpu time    0.2283: real time    0.2288
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.65966  -625.33022  -627.16775    -0.73590     1.50033     0.96252
  Hartree     3.47850     5.27300     5.00075    -0.12448    -0.05325     0.40162
  E(xc)    -439.58814  -439.54678  -439.64260     0.01690     0.04157    -0.03156
  Local      26.15865    21.35954    21.01576     0.71700     0.70992    -1.46231
  n-local   377.46568   377.46568   377.46568     0.00000     0.00000     0.00000
  augment    17.16368    17.16368    17.16368     0.00000     0.00000     0.00000
  Kinetic   622.14811   619.45064   623.38358    -0.17442    -1.11878     0.89480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.25533     7.92405     9.30761    -0.30091     1.07979     0.76506
  in kB       3.22017     2.48815     2.92258    -0.09448     0.33905     0.24023
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.91 kB
  Total+kin.     5.564       4.413       4.759      -0.235       0.444       0.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85484162 eV

  energy  without entropy=     -460.58635638  energy(sigma->0) =     -460.72059900
 
 d Force =-0.4216936E-01[-0.593E-01,-0.250E-01]  d Energy =-0.4214886E-01-0.205E-04
 d Force =-0.1862921E+00[-0.222E+00,-0.150E+00]  d Ewald  =-0.1862970E+00 0.489E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.854842  see above
  kinetic energy EKIN   =         9.741520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.66 K)
  nose potential ES     =       -10.257964
  nose kinetic   EPS    =         0.016845
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354440 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6308
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        804.80        797.81

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.1224: real time    6.5454


--------------------------------------- Iteration   3531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6131: real time    1.6133
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7892: real time    1.8258

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.3936534E-01  (-0.7338623E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0632311 magnetization 

  free energy =  -0.460815476171E+03  energy without entropy=  -0.460547125772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1075
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0605: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2465: real time    1.2627

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9938241E-05  (-0.9905069E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0632260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6557
  0.6557

  free energy =  -0.460815486109E+03  energy without entropy=  -0.460547135275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.1837
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0081: real time    1.0083
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1807: real time    1.2213

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5271204E-07  (-0.1690084E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0632260 magnetization 

  free energy =  -0.460815486162E+03  energy without entropy=  -0.460547137552E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.67849  -625.21907  -627.07916    -0.73215     1.59326     1.08314
  Hartree     3.50078     5.31886     5.06460    -0.12188    -0.06159     0.42948
  E(xc)    -439.59919  -439.55758  -439.65807     0.01744     0.04081    -0.03192
  Local      26.15471    21.21454    20.84149     0.72592     0.72950    -1.55904
  n-local   377.49001   377.49001   377.49001     0.00000     0.00000     0.00000
  augment    17.16549    17.16549    17.16549     0.00000     0.00000     0.00000
  Kinetic   622.22442   619.40500   623.46384    -0.17605    -1.10000     0.86781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.34623     7.90576     9.37672    -0.28672     1.20199     0.78947
  in kB       3.24871     2.48241     2.94429    -0.09003     0.37742     0.24789
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.94 kB
  Total+kin.     5.577       4.437       4.797      -0.240       0.483       0.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81548616 eV

  energy  without entropy=     -460.54713755  energy(sigma->0) =     -460.68131186
 
 d Force =-0.3935718E-01[-0.565E-01,-0.222E-01]  d Energy =-0.3935546E-01-0.173E-05
 d Force =-0.1808986E+00[-0.217E+00,-0.145E+00]  d Ewald  =-0.1809032E+00 0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1907


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.815486  see above
  kinetic energy EKIN   =         9.791447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.22 K)
  nose potential ES     =       -10.346493
  nose kinetic   EPS    =         0.015835
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354697 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3805: real time    0.5697
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        805.12        797.30

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.2117: real time    6.5868


--------------------------------------- Iteration   3532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5521: real time    1.5527
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7278: real time    1.7666

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3612194E-01  (-0.7261879E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634386 magnetization 

  free energy =  -0.460779364165E+03  energy without entropy=  -0.460511197473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2567: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9171415E-05  (-0.9146656E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  0.6639

  free energy =  -0.460779373337E+03  energy without entropy=  -0.460511213185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9616: real time    0.9618
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0871: real time    1.1020

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5872243E-07  (-0.1721945E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0634341 magnetization 

  free energy =  -0.460779373395E+03  energy without entropy=  -0.460511210231E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.69592  -625.10807  -626.99832    -0.72759     1.68816     1.19852
  Hartree     3.52303     5.36496     5.12520    -0.11879    -0.06818     0.45274
  E(xc)    -439.61017  -439.56594  -439.67303     0.01782     0.03977    -0.03187
  Local      26.14768    21.07510    20.67614     0.73006     0.74156    -1.63900
  n-local   377.50618   377.50618   377.50618     0.00000     0.00000     0.00000
  augment    17.16716    17.16716    17.16716     0.00000     0.00000     0.00000
  Kinetic   622.29741   619.35641   623.54264    -0.17691    -1.07776     0.83470
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.42389     7.88432     9.43448    -0.27540     1.32355     0.81509
  in kB       3.27310     2.47567     2.96242    -0.08648     0.41560     0.25594
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.96 kB
  Total+kin.     5.585       4.461       4.833      -0.246       0.521       0.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77937340 eV

  energy  without entropy=     -460.51121023  energy(sigma->0) =     -460.64529181
 
 d Force =-0.3610274E-01[-0.532E-01,-0.190E-01]  d Energy =-0.3611277E-01 0.100E-04
 d Force =-0.1743965E+00[-0.210E+00,-0.138E+00]  d Ewald  =-0.1743998E+00 0.329E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1941


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.779373  see above
  kinetic energy EKIN   =         9.841679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.78 K)
  nose potential ES     =       -10.431675
  nose kinetic   EPS    =         0.014422
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354946 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5304
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        805.43        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0604: real time    6.3841


--------------------------------------- Iteration   3533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5869: real time    1.5873
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7624: real time    1.7971

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3241712E-01  (-0.8680735E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0636240 magnetization 

  free energy =  -0.460746956214E+03  energy without entropy=  -0.460479016872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0693: real time    1.0696
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1307516E-04  (-0.1306516E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0636179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  0.7135

  free energy =  -0.460746969289E+03  energy without entropy=  -0.460479027053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0841: real time    1.0844
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2111: real time    1.2308

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9584028E-07  (-0.1992418E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0636179 magnetization 

  free energy =  -0.460746969385E+03  energy without entropy=  -0.460479030793E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3359: real time    0.3362
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2936: real time    0.2938
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.71074  -624.99847  -626.92620    -0.72259     1.78449     1.30737
  Hartree     3.55053     5.40819     5.17961    -0.11521    -0.07299     0.47114
  E(xc)    -439.62080  -439.57211  -439.68651     0.01814     0.03849    -0.03140
  Local      26.13083    20.94568    20.52380     0.72921     0.74595    -1.70089
  n-local   377.52067   377.52067   377.52067     0.00000     0.00000     0.00000
  augment    17.16864    17.16864    17.16864     0.00000     0.00000     0.00000
  Kinetic   622.36777   619.30413   623.61934    -0.17694    -1.05178     0.79562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.49541     7.86525     9.48787    -0.26738     1.44415     0.84183
  in kB       3.29555     2.46968     2.97919    -0.08396     0.45346     0.26433
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.98 kB
  Total+kin.     5.590       4.486       4.867      -0.251       0.560       0.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74696938 eV

  energy  without entropy=     -460.47903079  energy(sigma->0) =     -460.61300009
 
 d Force =-0.3240241E-01[-0.495E-01,-0.153E-01]  d Energy =-0.3240401E-01 0.161E-05
 d Force =-0.1668959E+00[-0.203E+00,-0.131E+00]  d Ewald  =-0.1668981E+00 0.214E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.1876


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.746969  see above
  kinetic energy EKIN   =         9.891365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.32 K)
  nose potential ES     =       -10.512270
  nose kinetic   EPS    =         0.012670
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355203 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3737: real time    0.5241
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        804.84        797.19

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.2164: real time    6.5265


--------------------------------------- Iteration   3534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5755: real time    1.5758
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7512: real time    1.7930

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2835205E-01  (-0.7859693E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0637796 magnetization 

  free energy =  -0.460718617234E+03  energy without entropy=  -0.460450924419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0929: real time    1.0931
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2795: real time    1.2994

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.9752302E-05  (-0.9732918E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0637748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  0.6416

  free energy =  -0.460718626986E+03  energy without entropy=  -0.460450938982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0952: real time    1.0954
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2160: real time    1.2326

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6124310E-07  (-0.1711183E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0637748 magnetization 

  free energy =  -0.460718627048E+03  energy without entropy=  -0.460450935685E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0651
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2961: real time    0.2963
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.72179  -624.89150  -626.86360    -0.71751     1.88172     1.40845
  Hartree     3.57809     5.45113     5.23021    -0.11129    -0.07604     0.48436
  E(xc)    -439.63072  -439.57665  -439.69763     0.01843     0.03702    -0.03053
  Local      26.10866    20.82449    20.38288     0.72325     0.74264    -1.74349
  n-local   377.52580   377.52580   377.52580     0.00000     0.00000     0.00000
  augment    17.16990    17.16990    17.16990     0.00000     0.00000     0.00000
  Kinetic   622.43476   619.24871   623.69329    -0.17578    -1.02223     0.75056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.55322     7.84040     9.52937    -0.26289     1.56311     0.86935
  in kB       3.31371     2.46188     2.99222    -0.08255     0.49082     0.27298
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.00 kB
  Total+kin.     5.591       4.509       4.898      -0.257       0.598       0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71862705 eV

  energy  without entropy=     -460.45093568  energy(sigma->0) =     -460.58478137
 
 d Force =-0.2833816E-01[-0.454E-01,-0.113E-01]  d Energy =-0.2834234E-01 0.418E-05
 d Force =-0.1585198E+00[-0.194E+00,-0.123E+00]  d Ewald  =-0.1585204E+00 0.571E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1892


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.718627  see above
  kinetic energy EKIN   =         9.939560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.82 K)
  nose potential ES     =       -10.587052
  nose kinetic   EPS    =         0.010667
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355452 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5337
    FEWALD:  cpu time    0.0244: real time    0.0245

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        805.08        797.30

    ORTHCH:  cpu time    0.1015: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.2333: real time    6.5592


--------------------------------------- Iteration   3535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5884: real time    1.5886
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7644: real time    1.8002

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2402119E-01  (-0.7659788E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0639061 magnetization 

  free energy =  -0.460694605793E+03  energy without entropy=  -0.460427168198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1150
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0940: real time    1.0942
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2831: real time    1.3037

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1044443E-04  (-0.1041730E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0639029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.460694616238E+03  energy without entropy=  -0.460427176260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.1095
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0006: real time    1.0008
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1187: real time    1.1379

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.6727760E-07  (-0.1792812E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0639029 magnetization 

  free energy =  -0.460694616305E+03  energy without entropy=  -0.460427179362E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.72791  -624.78839  -626.81119    -0.71270     1.97922     1.50054
  Hartree     3.61135     5.49052     5.27403    -0.10706    -0.07724     0.49220
  E(xc)    -439.63967  -439.58012  -439.70576     0.01865     0.03541    -0.02925
  Local      26.07415    20.71597    20.25748     0.71216     0.73150    -1.76594
  n-local   377.52963   377.52963   377.52963     0.00000     0.00000     0.00000
  augment    17.17094    17.17094    17.17094     0.00000     0.00000     0.00000
  Kinetic   622.49902   619.18952   623.76373    -0.17334    -0.98896     0.69989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.60602     7.81657     9.56736    -0.26228     1.67993     0.89744
  in kB       3.33028     2.45440     3.00415    -0.08236     0.52750     0.28180
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.02 kB
  Total+kin.     5.589       4.531       4.928      -0.263       0.636       0.445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69461630 eV

  energy  without entropy=     -460.42717936  energy(sigma->0) =     -460.56089783
 
 d Force =-0.2403942E-01[-0.412E-01,-0.692E-02]  d Energy =-0.2401074E-01-0.287E-04
 d Force =-0.1494039E+00[-0.185E+00,-0.113E+00]  d Ewald  =-0.1494027E+00-0.127E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1926


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.694616  see above
  kinetic energy EKIN   =         9.985203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.23 K)
  nose potential ES     =       -10.654834
  nose kinetic   EPS    =         0.008524
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355723 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5269
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        805.12        797.54

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1639: real time    6.4732


--------------------------------------- Iteration   3536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5609: real time    1.5611
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7364: real time    1.7737

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1954184E-01  (-0.7931007E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0640104 magnetization 

  free energy =  -0.460675074393E+03  energy without entropy=  -0.460407875406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1103
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0850: real time    1.0854
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2721: real time    1.2898

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1363136E-04  (-0.1363104E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0640062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6971
  0.6971

  free energy =  -0.460675088025E+03  energy without entropy=  -0.460407895898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1087
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0184: real time    1.0186
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1411: real time    1.1577

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1222024E-06  (-0.2062285E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0640062 magnetization 

  free energy =  -0.460675088147E+03  energy without entropy=  -0.460407891671E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.72808  -624.69033  -626.76940    -0.70849     2.07635     1.58248
  Hartree     3.64513     5.52909     5.31299    -0.10258    -0.07644     0.49462
  E(xc)    -439.64749  -439.58305  -439.71072     0.01870     0.03372    -0.02760
  Local      26.03194    20.61786    20.14640     0.69597     0.71243    -1.76770
  n-local   377.52562   377.52562   377.52562     0.00000     0.00000     0.00000
  augment    17.17175    17.17175    17.17175     0.00000     0.00000     0.00000
  Kinetic   622.55978   619.12770   623.82971    -0.16941    -0.95223     0.64379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.64715     7.78715     9.59485    -0.26582     1.79383     0.92558
  in kB       3.34320     2.44516     3.01278    -0.08347     0.56326     0.29063
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.03 kB
  Total+kin.     5.584       4.550       4.954      -0.269       0.673       0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67508815 eV

  energy  without entropy=     -460.40789167  energy(sigma->0) =     -460.54148991
 
 d Force =-0.1954286E-01[-0.366E-01,-0.244E-02]  d Energy =-0.1952816E-01-0.147E-04
 d Force =-0.1396921E+00[-0.176E+00,-0.104E+00]  d Ewald  =-0.1396892E+00-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1887


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.675088  see above
  kinetic energy EKIN   =        10.027244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.54 K)
  nose potential ES     =       -10.714488
  nose kinetic   EPS    =         0.006368
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355964 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3781: real time    0.5165
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.90 KBytes
  max/ min on nodes  :        805.16        797.54

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1386: real time    6.4330


--------------------------------------- Iteration   3537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6050: real time    1.6052
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7811: real time    1.8170

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1492608E-01  (-0.7542513E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0640898 magnetization 

  free energy =  -0.460660161943E+03  energy without entropy=  -0.460393177903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0710: real time    1.0712
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1191932E-04  (-0.1186627E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0640807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6180
  0.6180

  free energy =  -0.460660173863E+03  energy without entropy=  -0.460393186435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1092
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1075: real time    1.1077
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2219: real time    1.2463

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.7145445E-07  (-0.2049450E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0640807 magnetization 

  free energy =  -0.460660173934E+03  energy without entropy=  -0.460393190308E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.72130  -624.59845  -626.73852    -0.70520     2.17241     1.65319
  Hartree     3.68494     5.56331     5.34477    -0.09795    -0.07364     0.49150
  E(xc)    -439.65422  -439.58573  -439.71272     0.01850     0.03199    -0.02563
  Local      25.97533    20.53445    20.05291     0.67493     0.68548    -1.74856
  n-local   377.52117   377.52117   377.52117     0.00000     0.00000     0.00000
  augment    17.17232    17.17232    17.17232     0.00000     0.00000     0.00000
  Kinetic   622.61759   619.06360   623.89014    -0.16402    -0.91186     0.58289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.68434     7.75917     9.61857    -0.27374     1.90438     0.95339
  in kB       3.35488     2.43637     3.02023    -0.08595     0.59798     0.29936
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.04 kB
  Total+kin.     5.577       4.568       4.979      -0.274       0.709       0.475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66017393 eV

  energy  without entropy=     -460.39319031  energy(sigma->0) =     -460.52668212
 
 d Force =-0.1493132E-01[-0.321E-01, 0.227E-02]  d Energy =-0.1491421E-01-0.171E-04
 d Force =-0.1295362E+00[-0.166E+00,-0.935E-01]  d Ewald  =-0.1295316E+00-0.457E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2549


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.660174  see above
  kinetic energy EKIN   =        10.064629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.70 K)
  nose potential ES     =       -10.764977
  nose kinetic   EPS    =         0.004337
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356185 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5352
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6401.05 KBytes
  max/ min on nodes  :        804.92        797.15

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.2553: real time    6.6429


--------------------------------------- Iteration   3538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5975: real time    1.5978
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7734: real time    1.8083

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1035482E-01  (-0.7764942E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641420 magnetization 

  free energy =  -0.460649819042E+03  energy without entropy=  -0.460382999320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2592: real time    1.2783

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1269034E-04  (-0.1266085E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.6609

  free energy =  -0.460649831732E+03  energy without entropy=  -0.460383017932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1093
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0074: real time    1.0078
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.1300: real time    1.1461

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1011358E-06  (-0.2083484E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641344 magnetization 

  free energy =  -0.460649831834E+03  energy without entropy=  -0.460383013715E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.70674  -624.51383  -626.71861    -0.70307     2.26669     1.71171
  Hartree     3.72572     5.59603     5.37150    -0.09316    -0.06888     0.48290
  E(xc)    -439.65981  -439.58823  -439.71233     0.01801     0.03025    -0.02339
  Local      25.90909    20.46293    19.97541     0.64906     0.65084    -1.70857
  n-local   377.51085   377.51085   377.51085     0.00000     0.00000     0.00000
  augment    17.17272    17.17272    17.17272     0.00000     0.00000     0.00000
  Kinetic   622.67169   618.99854   623.94447    -0.15697    -0.86799     0.51757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.71202     7.72753     9.63252    -0.28613     2.01090     0.98022
  in kB       3.36357     2.42644     3.02461    -0.08984     0.63142     0.30779
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.05 kB
  Total+kin.     5.568       4.583       4.999      -0.280       0.744       0.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64983183 eV

  energy  without entropy=     -460.38301372  energy(sigma->0) =     -460.51642277
 
 d Force =-0.1033256E-01[-0.276E-01, 0.694E-02]  d Energy =-0.1034210E-01 0.954E-05
 d Force =-0.1190985E+00[-0.155E+00,-0.830E-01]  d Ewald  =-0.1190920E+00-0.650E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1913


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.649832  see above
  kinetic energy EKIN   =        10.096291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.69 K)
  nose potential ES     =       -10.805380
  nose kinetic   EPS    =         0.002568
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356352 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3806: real time    0.5383
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6395.90 KBytes
  max/ min on nodes  :        803.67        796.41

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1514: real time    6.4708


--------------------------------------- Iteration   3539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5356: real time    1.5358
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7116: real time    1.7456

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.5767676E-02  (-0.8674411E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641702 magnetization 

  free energy =  -0.460644064056E+03  energy without entropy=  -0.460377356507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0615: real time    1.0616
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1430635E-04  (-0.1429711E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6962
  0.6962

  free energy =  -0.460644078363E+03  energy without entropy=  -0.460377364591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0292: real time    1.0294
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1524: real time    1.1834

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1161879E-06  (-0.2162070E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641621 magnetization 

  free energy =  -0.460644078479E+03  energy without entropy=  -0.460377369970E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.68365  -624.43749  -626.70950    -0.70238     2.35846     1.75714
  Hartree     3.77281     5.62405     5.39109    -0.08834    -0.06220     0.46901
  E(xc)    -439.66407  -439.59037  -439.71019     0.01725     0.02844    -0.02090
  Local      25.82686    20.40683    19.91681     0.61888     0.60878    -1.64846
  n-local   377.48328   377.48328   377.48328     0.00000     0.00000     0.00000
  augment    17.17290    17.17290    17.17290     0.00000     0.00000     0.00000
  Kinetic   622.72246   618.93327   623.99156    -0.14832    -0.82064     0.44883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.71911     7.68099     9.62446    -0.30291     2.11285     1.00561
  in kB       3.36580     2.41183     3.02208    -0.09511     0.66343     0.31576
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.05 kB
  Total+kin.     5.551       4.590       5.011      -0.285       0.778       0.499


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64407848 eV

  energy  without entropy=     -460.37736997  energy(sigma->0) =     -460.51072422
 
 d Force =-0.5744529E-02[-0.231E-01, 0.116E-01]  d Energy =-0.5753355E-02 0.883E-05
 d Force =-0.1085400E+00[-0.145E+00,-0.723E-01]  d Ewald  =-0.1085319E+00-0.813E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1918


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.644078  see above
  kinetic energy EKIN   =        10.121318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.46 K)
  nose potential ES     =       -10.834915
  nose kinetic   EPS    =         0.001189
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356487 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5382
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6395.90 KBytes
  max/ min on nodes  :        803.44        796.52

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0965: real time    6.4411


--------------------------------------- Iteration   3540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6185: real time    1.6188
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7933: real time    1.8313

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1202279E-02  (-0.7310765E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0641625 magnetization 

  free energy =  -0.460642876084E+03  energy without entropy=  -0.460376206203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0707: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2600: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9375086E-05  (-0.9362144E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0641563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  0.7487

  free energy =  -0.460642885459E+03  energy without entropy=  -0.460376219011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1125
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1073: real time    1.1075
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.2334: real time    1.2494

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.8042070E-07  (-0.1664873E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0641563 magnetization 

  free energy =  -0.460642885539E+03  energy without entropy=  -0.460376215707E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.65144  -624.37037  -626.71084    -0.70331     2.44698     1.78874
  Hartree     3.82054     5.65032     5.40589    -0.08375    -0.05372     0.44994
  E(xc)    -439.66661  -439.59196  -439.70696     0.01622     0.02656    -0.01817
  Local      25.73429    20.36295    19.87503     0.58490     0.55968    -1.56895
  n-local   377.46353   377.46353   377.46353     0.00000     0.00000     0.00000
  augment    17.17282    17.17282    17.17282     0.00000     0.00000     0.00000
  Kinetic   622.76860   618.86979   624.03055    -0.13783    -0.77011     0.37741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.73024     7.64558     9.61853    -0.32377     2.20939     1.02898
  in kB       3.36929     2.40071     3.02021    -0.10166     0.69375     0.32310
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.05 kB
  Total+kin.     5.536       4.598       5.022      -0.291       0.810       0.508


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64288554 eV

  energy  without entropy=     -460.37621571  energy(sigma->0) =     -460.50955062
 
 d Force =-0.1214268E-02[-0.186E-01, 0.162E-01]  d Energy =-0.1192940E-02-0.213E-04
 d Force =-0.9799604E-01[-0.134E+00,-0.616E-01]  d Ewald  =-0.9798578E-01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.642886  see above
  kinetic energy EKIN   =        10.138930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.01 K)
  nose potential ES     =       -10.852965
  nose kinetic   EPS    =         0.000307
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356614 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3797: real time    0.5657
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.23 KBytes
  max/ min on nodes  :        803.52        797.07

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.2827: real time    6.6468


--------------------------------------- Iteration   3541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6076: real time    1.6079
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7839: real time    1.8215

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3109603E-02  (-0.7378842E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641211 magnetization 

  free energy =  -0.460645995061E+03  energy without entropy=  -0.460379288462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0748: real time    1.0751
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2665: real time    1.2874

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1107211E-04  (-0.1099911E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  0.6279

  free energy =  -0.460646006133E+03  energy without entropy=  -0.460379294099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0630: real time    1.0632
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1900: real time    1.2068

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4658023E-07  (-0.2044518E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0641210 magnetization 

  free energy =  -0.460646006180E+03  energy without entropy=  -0.460379299419E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.60965  -624.31335  -626.72206    -0.70603     2.53149     1.80592
  Hartree     3.87493     5.67131     5.41370    -0.07941    -0.04339     0.42582
  E(xc)    -439.66715  -439.59271  -439.70314     0.01500     0.02459    -0.01517
  Local      25.62461    20.33483    19.85287     0.54775     0.50381    -1.47112
  n-local   377.44320   377.44320   377.44320     0.00000     0.00000     0.00000
  augment    17.17252    17.17252    17.17252     0.00000     0.00000     0.00000
  Kinetic   622.81027   618.80941   624.06016    -0.12570    -0.71653     0.30425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.73725     7.61373     9.60577    -0.34840     2.29997     1.04970
  in kB       3.37149     2.39071     3.01621    -0.10940     0.72219     0.32960
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.05 kB
  Total+kin.     5.520       4.604       5.029      -0.295       0.839       0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64600618 eV

  energy  without entropy=     -460.37929942  energy(sigma->0) =     -460.51265280
 
 d Force = 0.3098856E-02[-0.144E-01, 0.206E-01]  d Energy = 0.3120641E-02-0.218E-04
 d Force =-0.8762163E-01[-0.124E+00,-0.511E-01]  d Ewald  =-0.8760966E-01-0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.646006  see above
  kinetic energy EKIN   =        10.148402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.31 K)
  nose potential ES     =       -10.859096
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356700 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3791: real time    0.5700
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        803.95        798.01

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.2286: real time    6.6035


--------------------------------------- Iteration   3542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1196
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    1.6056: real time    1.6058
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0610
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7818: real time    1.8217

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.7111665E-02  (-0.7041779E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0640692 magnetization 

  free energy =  -0.460653117799E+03  energy without entropy=  -0.460386289278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1126
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0933: real time    1.0936
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.3002

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1089953E-04  (-0.1088095E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0640650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  0.7500

  free energy =  -0.460653128698E+03  energy without entropy=  -0.460386306032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9571: real time    0.9573
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0831: real time    1.0989

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.9840642E-07  (-0.1717837E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0640650 magnetization 

  free energy =  -0.460653128797E+03  energy without entropy=  -0.460386302167E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.55795  -624.26717  -626.74240    -0.71069     2.61128     1.80822
  Hartree     3.93020     5.69008     5.41678    -0.07557    -0.03118     0.39718
  E(xc)    -439.66580  -439.59246  -439.69917     0.01373     0.02254    -0.01192
  Local      25.50396    20.31879    19.84798     0.50815     0.44147    -1.35668
  n-local   377.41699   377.41699   377.41699     0.00000     0.00000     0.00000
  augment    17.17207    17.17207    17.17207     0.00000     0.00000     0.00000
  Kinetic   622.84578   618.75484   624.07992    -0.11189    -0.66029     0.23015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.73377     7.58163     9.58068    -0.37627     2.38381     1.06694
  in kB       3.37040     2.38063     3.00833    -0.11815     0.74852     0.33502
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.05 kB
  Total+kin.     5.501       4.606       5.030      -0.299       0.867       0.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65312880 eV

  energy  without entropy=     -460.38630217  energy(sigma->0) =     -460.51971548
 
 d Force = 0.7077238E-02[-0.106E-01, 0.247E-01]  d Energy = 0.7122617E-02-0.454E-04
 d Force =-0.7754329E-01[-0.114E+00,-0.409E-01]  d Ewald  =-0.7752983E-01-0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2056


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.653129  see above
  kinetic energy EKIN   =        10.149129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.33 K)
  nose potential ES     =       -10.853074
  nose kinetic   EPS    =         0.000308
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356766 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.6142
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6393.63 KBytes
  max/ min on nodes  :        803.05        796.84

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1368: real time    6.5577


--------------------------------------- Iteration   3543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1227
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6063: real time    1.6066
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7826: real time    1.8247

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1068883E-01  (-0.6535685E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0639984 magnetization 

  free energy =  -0.460663817530E+03  energy without entropy=  -0.460396792353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0856: real time    1.0861
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2773: real time    1.3002

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1001930E-04  (-0.9946845E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0639951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055

  free energy =  -0.460663827549E+03  energy without entropy=  -0.460396798541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9638: real time    0.9640
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0908: real time    1.1062

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.4624417E-07  (-0.1888499E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0639951 magnetization 

  free energy =  -0.460663827595E+03  energy without entropy=  -0.460396803150E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.49616  -624.23253  -626.77096    -0.71737     2.68564     1.79535
  Hartree     3.99202     5.70349     5.41335    -0.07235    -0.01724     0.36438
  E(xc)    -439.66322  -439.59106  -439.69530     0.01248     0.02038    -0.00849
  Local      25.36640    20.31772    19.86216     0.46695     0.37317    -1.22742
  n-local   377.37409   377.37409   377.37409     0.00000     0.00000     0.00000
  augment    17.17154    17.17154    17.17154     0.00000     0.00000     0.00000
  Kinetic   622.87491   618.70794   624.08896    -0.09667    -0.60159     0.15614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.70808     7.53970     9.53234    -0.40696     2.46037     1.07997
  in kB       3.36233     2.36746     2.99315    -0.12778     0.77255     0.33911
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.03 kB
  Total+kin.     5.475       4.601       5.022      -0.303       0.892       0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66382760 eV

  energy  without entropy=     -460.39680315  energy(sigma->0) =     -460.53031537
 
 d Force = 0.1068674E-01[-0.711E-02, 0.285E-01]  d Energy = 0.1069880E-01-0.121E-04
 d Force =-0.6788663E-01[-0.105E+00,-0.311E-01]  d Ewald  =-0.6787190E-01-0.147E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.663828  see above
  kinetic energy EKIN   =        10.140734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.07 K)
  nose potential ES     =       -10.834881
  nose kinetic   EPS    =         0.001227
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356747 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3799: real time    0.6018
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6394.77 KBytes
  max/ min on nodes  :        804.10        795.82

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1567: real time    6.6319


--------------------------------------- Iteration   3544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6071: real time    1.6073
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7830: real time    1.8249

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1389104E-01  (-0.6408857E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639184 magnetization 

  free energy =  -0.460677718586E+03  energy without entropy=  -0.460410414954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1210
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0596: real time    1.0598
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2744

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1028513E-04  (-0.1025463E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878

  free energy =  -0.460677728871E+03  energy without entropy=  -0.460410430471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9739: real time    0.9741
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0967: real time    1.1194

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8898951E-07  (-0.1745563E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639147 magnetization 

  free energy =  -0.460677728960E+03  energy without entropy=  -0.460410427291E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2169: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3359
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.42427  -624.20998  -626.80669    -0.72613     2.75392     1.76719
  Hartree     4.05498     5.71420     5.40573    -0.06994    -0.00172     0.32777
  E(xc)    -439.66036  -439.58836  -439.69162     0.01125     0.01810    -0.00499
  Local      25.21795    20.32806    19.89277     0.42487     0.29957    -1.08512
  n-local   377.34107   377.34107   377.34107     0.00000     0.00000     0.00000
  augment    17.17096    17.17096    17.17096     0.00000     0.00000     0.00000
  Kinetic   622.89597   618.67170   624.08664    -0.08010    -0.54078     0.08317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.68481     7.51616     9.48737    -0.44005     2.52909     1.08802
  in kB       3.35503     2.36007     2.97903    -0.13817     0.79413     0.34164
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.02 kB
  Total+kin.     5.450       4.599       5.012      -0.306       0.915       0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67772896 eV

  energy  without entropy=     -460.41042729  energy(sigma->0) =     -460.54407813
 
 d Force = 0.1388810E-01[-0.406E-02, 0.318E-01]  d Energy = 0.1390137E-01-0.133E-04
 d Force =-0.5873128E-01[-0.957E-01,-0.218E-01]  d Ewald  =-0.5871534E-01-0.159E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2142


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.677729  see above
  kinetic energy EKIN   =        10.123062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.52 K)
  nose potential ES     =       -10.804724
  nose kinetic   EPS    =         0.002710
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356681 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5774
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        804.06        796.29

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1273: real time    6.5330


--------------------------------------- Iteration   3545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6074: real time    1.6077
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7831: real time    1.8229

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1668213E-01  (-0.6421748E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0638297 magnetization 

  free energy =  -0.460694411001E+03  energy without entropy=  -0.460426765462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1128
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9309961E-05  (-0.9266085E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0638253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  0.6928

  free energy =  -0.460694420311E+03  energy without entropy=  -0.460426770010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9519: real time    0.9521
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0769: real time    1.0943

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5258971E-07  (-0.1712351E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0638253 magnetization 

  free energy =  -0.460694420364E+03  energy without entropy=  -0.460426774796E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.34238  -624.19998  -626.84842    -0.73703     2.81548     1.72378
  Hartree     4.12409     5.71942     5.39259    -0.06844     0.01522     0.28789
  E(xc)    -439.65782  -439.58433  -439.68806     0.00996     0.01569    -0.00153
  Local      25.05360    20.35212    19.94097     0.38297     0.22135    -0.93199
  n-local   377.30331   377.30331   377.30331     0.00000     0.00000     0.00000
  augment    17.17030    17.17030    17.17030     0.00000     0.00000     0.00000
  Kinetic   622.90860   618.64810   624.07185    -0.06262    -0.47816     0.01217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.64820     7.49744     9.43103    -0.47516     2.58958     1.09032
  in kB       3.34353     2.35419     2.96134    -0.14920     0.81313     0.34236
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.00 kB
  Total+kin.     5.422       4.594       4.997      -0.308       0.935       0.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69442036 eV

  energy  without entropy=     -460.42677480  energy(sigma->0) =     -460.56059758
 
 d Force = 0.1669827E-01[-0.131E-02, 0.347E-01]  d Energy = 0.1669140E-01 0.687E-05
 d Force =-0.5016808E-01[-0.873E-01,-0.131E-01]  d Ewald  =-0.5015146E-01-0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.694420  see above
  kinetic energy EKIN   =        10.096255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.69 K)
  nose potential ES     =       -10.763038
  nose kinetic   EPS    =         0.004662
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356542 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5945
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6395.08 KBytes
  max/ min on nodes  :        804.06        796.21

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.1885: real time    6.6240


--------------------------------------- Iteration   3546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6122: real time    1.6124
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7884: real time    1.8276

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1914365E-01  (-0.7104651E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0637268 magnetization 

  free energy =  -0.460713563964E+03  energy without entropy=  -0.460445513732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1147
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0844: real time    1.0846
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2665: real time    1.2930

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1077853E-04  (-0.1075291E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0637216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  0.7537

  free energy =  -0.460713574742E+03  energy without entropy=  -0.460445529566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1142
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9868: real time    0.9871
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1009: real time    1.1313

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9773476E-07  (-0.1731515E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0637216 magnetization 

  free energy =  -0.460713574840E+03  energy without entropy=  -0.460445526153E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.25078  -624.20286  -626.89494    -0.75007     2.86976     1.66531
  Hartree     4.19402     5.72181     5.37609    -0.06804     0.03350     0.24532
  E(xc)    -439.65536  -439.57918  -439.68457     0.00855     0.01317     0.00190
  Local      24.87939    20.38633    20.00397     0.34224     0.13910    -0.77034
  n-local   377.26283   377.26283   377.26283     0.00000     0.00000     0.00000
  augment    17.16950    17.16950    17.16950     0.00000     0.00000     0.00000
  Kinetic   622.91111   618.64004   624.04409    -0.04449    -0.41423    -0.05610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.59923     7.48698     9.36548    -0.51181     2.64130     1.08608
  in kB       3.32815     2.35091     2.94076    -0.16071     0.82937     0.34103
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.98 kB
  Total+kin.     5.391       4.587       4.975      -0.310       0.952       0.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71357484 eV

  energy  without entropy=     -460.44552615  energy(sigma->0) =     -460.57955050
 
 d Force = 0.1913864E-01[ 0.102E-02, 0.373E-01]  d Energy = 0.1915448E-01-0.158E-04
 d Force =-0.4224190E-01[-0.795E-01,-0.500E-02]  d Ewald  =-0.4222403E-01-0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2203


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.713575  see above
  kinetic energy EKIN   =        10.060730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.58 K)
  nose potential ES     =       -10.710487
  nose kinetic   EPS    =         0.006954
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356377 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5907
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.11 KBytes
  max/ min on nodes  :        804.02        796.41

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.1509: real time    6.5810


--------------------------------------- Iteration   3547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1360
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.6076: real time    1.6083
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7845: real time    1.8402

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2115300E-01  (-0.7730119E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0636083 magnetization 

  free energy =  -0.460734727741E+03  energy without entropy=  -0.460466233511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0869: real time    1.0871
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.2962

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1105807E-04  (-0.1099872E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0636056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6845
  0.6845

  free energy =  -0.460734738799E+03  energy without entropy=  -0.460466241538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1112
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9517: real time    0.9521
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0778: real time    1.0929

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5394804E-07  (-0.1867597E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0636056 magnetization 

  free energy =  -0.460734738853E+03  energy without entropy=  -0.460466245175E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0739: real time    0.0739
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.14982  -624.21882  -626.94497    -0.76525     2.91624     1.59212
  Hartree     4.27034     5.71825     5.35469    -0.06890     0.05304     0.20045
  E(xc)    -439.65220  -439.57341  -439.68115     0.00706     0.01062     0.00525
  Local      24.68970    20.43332    20.08293     0.30383     0.05343    -0.60241
  n-local   377.22421   377.22421   377.22421     0.00000     0.00000     0.00000
  augment    17.16860    17.16860    17.16860     0.00000     0.00000     0.00000
  Kinetic   622.90330   618.64952   624.00219    -0.02637    -0.34932    -0.12077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.54264     7.49019     9.29502    -0.54963     2.68401     1.07464
  in kB       3.31038     2.35192     2.91863    -0.17258     0.84278     0.33744
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.96 kB
  Total+kin.     5.358       4.582       4.950      -0.311       0.965       0.507


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73473885 eV

  energy  without entropy=     -460.46624517  energy(sigma->0) =     -460.60049201
 
 d Force = 0.2116065E-01[ 0.296E-02, 0.394E-01]  d Energy = 0.2116401E-01-0.336E-05
 d Force =-0.3499334E-01[-0.724E-01, 0.237E-02]  d Ewald  =-0.3497552E-01-0.178E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2067


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.734739  see above
  kinetic energy EKIN   =        10.017104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.23 K)
  nose potential ES     =       -10.647944
  nose kinetic   EPS    =         0.009425
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356154 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3810: real time    0.8675
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6395.74 KBytes
  max/ min on nodes  :        803.91        796.17

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1316: real time    6.8866


--------------------------------------- Iteration   3548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1203
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.6082: real time    1.6088
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7847: real time    1.8248

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2275164E-01  (-0.7407321E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634780 magnetization 

  free energy =  -0.460757490440E+03  energy without entropy=  -0.460488523832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1163: real time    1.1165
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    1.3075: real time    1.3294

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.7040528E-05  (-0.7001085E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  0.7019

  free energy =  -0.460757497480E+03  energy without entropy=  -0.460488534721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1116
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0438: real time    1.0440
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1677: real time    1.1837

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5471611E-07  (-0.1371463E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0634779 magnetization 

  free energy =  -0.460757497535E+03  energy without entropy=  -0.460488531919E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2959
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.04001  -624.24793  -626.99723    -0.78254     2.95449     1.50470
  Hartree     4.34714     5.71181     5.33098    -0.07120     0.07367     0.15394
  E(xc)    -439.64753  -439.56752  -439.67782     0.00558     0.00812     0.00848
  Local      24.49125    20.48926    20.17442     0.26878    -0.03503    -0.43061
  n-local   377.17552   377.17552   377.17552     0.00000     0.00000     0.00000
  augment    17.16756    17.16756    17.16756     0.00000     0.00000     0.00000
  Kinetic   622.88391   618.67873   623.94602    -0.00869    -0.28374    -0.18108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.46636     7.49595     9.20796    -0.58807     2.71751     1.05544
  in kB       3.28643     2.35372     2.89130    -0.18465     0.85330     0.33141
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.94 kB
  Total+kin.     5.320       4.573       4.917      -0.311       0.976       0.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75749753 eV

  energy  without entropy=     -460.48853192  energy(sigma->0) =     -460.62301473
 
 d Force = 0.2275103E-01[ 0.446E-02, 0.410E-01]  d Energy = 0.2275868E-01-0.765E-05
 d Force =-0.2845792E-01[-0.659E-01, 0.901E-02]  d Ewald  =-0.2843997E-01-0.180E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2088


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.757498  see above
  kinetic energy EKIN   =         9.966192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.64 K)
  nose potential ES     =       -10.576488
  nose kinetic   EPS    =         0.011900
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355893 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3804: real time    0.5614
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6395.51 KBytes
  max/ min on nodes  :        803.16        796.72

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    6.2576: real time    6.6247


--------------------------------------- Iteration   3549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5867: real time    1.5869
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7623: real time    1.7999

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2386605E-01  (-0.7341400E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0633434 magnetization 

  free energy =  -0.460781363533E+03  energy without entropy=  -0.460511924989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1223
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0829: real time    1.0831
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2980

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7901384E-05  (-0.7833669E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0633432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6227
  0.6227

  free energy =  -0.460781371434E+03  energy without entropy=  -0.460511928771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1138
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9539: real time    0.9541
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0830: real time    1.0972

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2086745E-07  (-0.1553547E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0633432 magnetization 

  free energy =  -0.460781371455E+03  energy without entropy=  -0.460511932758E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.92196  -624.29015  -627.05044    -0.80192     2.98412     1.40366
  Hartree     4.42972     5.69958     5.30344    -0.07500     0.09524     0.10641
  E(xc)    -439.64114  -439.56180  -439.67438     0.00416     0.00570     0.01154
  Local      24.27887    20.55652    20.27936     0.23806    -0.12549    -0.25731
  n-local   377.12921   377.12921   377.12921     0.00000     0.00000     0.00000
  augment    17.16646    17.16646    17.16646     0.00000     0.00000     0.00000
  Kinetic   622.85339   618.72918   623.87458     0.00791    -0.21787    -0.23647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.38306     7.51751     9.11674    -0.62679     2.74170     1.02783
  in kB       3.26028     2.36050     2.86265    -0.19681     0.86089     0.32274
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.91 kB
  Total+kin.     5.281       4.566       4.881      -0.311       0.983       0.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78137145 eV

  energy  without entropy=     -460.51193276  energy(sigma->0) =     -460.64665211
 
 d Force = 0.2385606E-01[ 0.545E-02, 0.423E-01]  d Energy = 0.2387392E-01-0.179E-04
 d Force =-0.2263816E-01[-0.602E-01, 0.149E-01]  d Ewald  =-0.2262061E-01-0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.781371  see above
  kinetic energy EKIN   =         9.908943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.87 K)
  nose potential ES     =       -10.497373
  nose kinetic   EPS    =         0.014198
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355603 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3787: real time    0.5967
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.12 KBytes
  max/ min on nodes  :        803.91        796.21

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0952: real time    6.5199


--------------------------------------- Iteration   3550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5961: real time    1.5965
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7723: real time    1.8112

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2447429E-01  (-0.7805449E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632050 magnetization 

  free energy =  -0.460805845721E+03  energy without entropy=  -0.460535950237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0832: real time    1.0834
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2719: real time    1.2901

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9676315E-05  (-0.9640111E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965

  free energy =  -0.460805855398E+03  energy without entropy=  -0.460535963153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1164
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9446: real time    0.9448
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0709: real time    1.0899

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.6321352E-07  (-0.1580500E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0632118 magnetization 

  free energy =  -0.460805855461E+03  energy without entropy=  -0.460535961154E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0697: real time    0.0697
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.79636  -624.34529  -627.10339    -0.82333     3.00483     1.28972
  Hartree     4.51260     5.68424     5.27455    -0.08041     0.11752     0.05827
  E(xc)    -439.63348  -439.55630  -439.67044     0.00282     0.00337     0.01441
  Local      24.05912    20.63158    20.39420     0.21264    -0.21713    -0.08453
  n-local   377.08177   377.08177   377.08177     0.00000     0.00000     0.00000
  augment    17.16540    17.16540    17.16540     0.00000     0.00000     0.00000
  Kinetic   622.81062   618.80272   623.78815     0.02280    -0.15217    -0.28641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.28819     7.55263     9.01875    -0.66549     2.75642     0.99146
  in kB       3.23049     2.37152     2.83188    -0.20896     0.86551     0.31132
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.88 kB
  Total+kin.     5.239       4.560       4.841      -0.310       0.987       0.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80585546 eV

  energy  without entropy=     -460.53596115  energy(sigma->0) =     -460.67090831
 
 d Force = 0.2446629E-01[ 0.596E-02, 0.430E-01]  d Energy = 0.2448401E-01-0.177E-04
 d Force =-0.1751666E-01[-0.551E-01, 0.201E-01]  d Ewald  =-0.1749961E-01-0.171E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.805855  see above
  kinetic energy EKIN   =         9.846437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.92 K)
  nose potential ES     =       -10.412011
  nose kinetic   EPS    =         0.016150
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355280 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3792: real time    0.5722
    FEWALD:  cpu time    0.0235: real time    0.0240

 real space projection operators:
  total allocation   :       6395.23 KBytes
  max/ min on nodes  :        803.40        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.1131: real time    6.4813


--------------------------------------- Iteration   3551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1204
    SETDIJ:  cpu time    0.0262: real time    0.0363
     EDDAV:  cpu time    1.6082: real time    1.6085
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7845: real time    1.8350

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2471483E-01  (-0.7843742E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0630767 magnetization 

  free energy =  -0.460830570226E+03  energy without entropy=  -0.460560264098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1009: real time    0.1214
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0741: real time    1.0743
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0050: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2680: real time    1.2883

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9300719E-05  (-0.9232875E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0630832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  0.6841

  free energy =  -0.460830579527E+03  energy without entropy=  -0.460560269234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1113
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9340: real time    0.9342
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0528: real time    1.0757

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.3432160E-07  (-0.1701693E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0630832 magnetization 

  free energy =  -0.460830579561E+03  energy without entropy=  -0.460560273008E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2179: real time    0.2179
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.66401  -624.41305  -627.15492    -0.84673     3.01636     1.16368
  Hartree     4.60086     5.66321     5.24291    -0.08762     0.14043     0.01008
  E(xc)    -439.62529  -439.55086  -439.66552     0.00153     0.00110     0.01711
  Local      23.82735    20.71648    20.51953     0.19368    -0.30923     0.08560
  n-local   377.03562   377.03562   377.03562     0.00000     0.00000     0.00000
  augment    17.16437    17.16437    17.16437     0.00000     0.00000     0.00000
  Kinetic   622.75628   618.89990   623.68632     0.03525    -0.08706    -0.33061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.18369     7.60417     8.91682    -0.70389     2.76161     0.94586
  in kB       3.19767     2.38771     2.79988    -0.22102     0.86714     0.29700
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.85 kB
  Total+kin.     5.196       4.557       4.798      -0.309       0.988       0.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83057956 eV

  energy  without entropy=     -460.56027301  energy(sigma->0) =     -460.69542628
 
 d Force = 0.2471244E-01[ 0.622E-02, 0.432E-01]  d Energy = 0.2472410E-01-0.117E-04
 d Force =-0.1306929E-01[-0.507E-01, 0.246E-01]  d Ewald  =-0.1305275E-01-0.165E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1424: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.830580  see above
  kinetic energy EKIN   =         9.779991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.86 K)
  nose potential ES     =       -10.321946
  nose kinetic   EPS    =         0.017611
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354924 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3748: real time    0.5662
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        802.85        796.09

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.0919: real time    6.4799


--------------------------------------- Iteration   3552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1216
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6029: real time    1.6031
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7795: real time    1.8222

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2466885E-01  (-0.8781592E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629499 magnetization 

  free energy =  -0.460855248382E+03  energy without entropy=  -0.460584595411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0687: real time    1.0689
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2768

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1026495E-04  (-0.1023393E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  0.7495

  free energy =  -0.460855258647E+03  energy without entropy=  -0.460584609277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9679: real time    0.9681
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0922: real time    1.1109

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.7478820E-07  (-0.1651016E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629506 magnetization 

  free energy =  -0.460855258721E+03  energy without entropy=  -0.460584606896E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3349: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.52577  -624.49299  -627.20397    -0.87204     3.01854     1.02645
  Hartree     4.68868     5.63914     5.21095    -0.09664     0.16376    -0.03765
  E(xc)    -439.61703  -439.54538  -439.65932     0.00033    -0.00115     0.01965
  Local      23.59058    20.80787    20.65171     0.18195    -0.40094     0.25112
  n-local   376.99123   376.99123   376.99123     0.00000     0.00000     0.00000
  augment    17.16328    17.16328    17.16328     0.00000     0.00000     0.00000
  Kinetic   622.68965   619.02098   623.56973     0.04469    -0.02299    -0.36860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.06912     7.67263     8.81211    -0.74171     2.75722     0.89098
  in kB       3.16170     2.40920     2.76700    -0.23290     0.86576     0.27977
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.82 kB
  Total+kin.     5.152       4.557       4.752      -0.308       0.986       0.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85525872 eV

  energy  without entropy=     -460.58460690  energy(sigma->0) =     -460.71993281
 
 d Force = 0.2468723E-01[ 0.619E-02, 0.432E-01]  d Energy = 0.2467916E-01 0.807E-05
 d Force =-0.9259965E-02[-0.469E-01, 0.284E-01]  d Ewald  =-0.9244194E-02-0.158E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.2539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.855259  see above
  kinetic energy EKIN   =         9.711074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.72 K)
  nose potential ES     =       -10.228817
  nose kinetic   EPS    =         0.018471
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354531 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3743: real time    0.6861
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        803.40        796.72

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    6.1106: real time    6.6732


--------------------------------------- Iteration   3553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1250
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4816: real time    1.4819
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6575: real time    1.7023

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.2435372E-01  (-0.9537836E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0628042 magnetization 

  free energy =  -0.460879612370E+03  energy without entropy=  -0.460608707064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0476: real time    1.0478
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2604

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4940223E-05  (-0.4866757E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0628037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663

  free energy =  -0.460879617310E+03  energy without entropy=  -0.460608710531E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1113
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8883: real time    0.8885
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0147: real time    1.0281

 eigenvalue-minimisations  :   420
 total energy-change (2. order) : 0.3644664E-07  (-0.1175032E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0628037 magnetization 

  free energy =  -0.460879617274E+03  energy without entropy=  -0.460608712517E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3363: real time    0.3365
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2261: real time    0.2334
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0087
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38255  -624.58457  -627.24959    -0.89917     3.01126     0.87898
  Hartree     4.78114     5.60960     5.17726    -0.10752     0.18734    -0.08440
  E(xc)    -439.60891  -439.53995  -439.65176    -0.00073    -0.00337     0.02193
  Local      23.34414    20.90783    20.79128     0.17824    -0.49148     0.41021
  n-local   376.94798   376.94798   376.94798     0.00000     0.00000     0.00000
  augment    17.16209    17.16209    17.16209     0.00000     0.00000     0.00000
  Kinetic   622.61183   619.16538   623.43837     0.05051     0.03967    -0.40032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94423     7.75687     8.70414    -0.77868     2.74342     0.82641
  in kB       3.12248     2.43565     2.73310    -0.24450     0.86143     0.25949
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.79 kB
  Total+kin.     5.105       4.561       4.705      -0.306       0.980       0.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87961727 eV

  energy  without entropy=     -460.60871252  energy(sigma->0) =     -460.74416490
 
 d Force = 0.2434029E-01[ 0.580E-02, 0.429E-01]  d Energy = 0.2435855E-01-0.183E-04
 d Force =-0.6046125E-02[-0.437E-01, 0.316E-01]  d Ewald  =-0.6031342E-02-0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.6534


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0476

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.879617  see above
  kinetic energy EKIN   =         9.641119
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.54 K)
  nose potential ES     =       -10.134322
  nose kinetic   EPS    =         0.018667
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354154 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3757: real time    0.6920
    FEWALD:  cpu time    0.0240: real time    0.0284

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        802.27        796.72

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.9096: real time    6.9490


--------------------------------------- Iteration   3554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1299
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.6058: real time    1.6065
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7823: real time    1.8333

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2364433E-01  (-0.9853218E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0626501 magnetization 

  free energy =  -0.460903261641E+03  energy without entropy=  -0.460632213990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0616: real time    1.0618
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2550: real time    1.2751

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7380220E-05  (-0.7350712E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0626512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7459
  0.7459

  free energy =  -0.460903269021E+03  energy without entropy=  -0.460632225966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1099: real time    0.1307
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9515: real time    0.9520
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0900: real time    1.1108

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4130470E-07  (-0.1307534E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0626512 magnetization 

  free energy =  -0.460903269063E+03  energy without entropy=  -0.460632223235E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2174: real time    0.2175
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.23531  -624.68711  -627.29092    -0.92804     2.99448     0.72228
  Hartree     4.87292     5.57686     5.14441    -0.12027     0.21103    -0.12976
  E(xc)    -439.60086  -439.53499  -439.64303    -0.00163    -0.00550     0.02389
  Local      23.09448    21.01359    20.93442     0.18316    -0.58018     0.56140
  n-local   376.90338   376.90338   376.90338     0.00000     0.00000     0.00000
  augment    17.16085    17.16085    17.16085     0.00000     0.00000     0.00000
  Kinetic   622.52281   619.33245   623.29370     0.05225     0.10052    -0.42564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.80677     7.85354     8.59132    -0.81453     2.72035     0.75218
  in kB       3.07932     2.46601     2.69767    -0.25576     0.85419     0.23618
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.76 kB
  Total+kin.     5.057       4.567       4.655      -0.305       0.971       0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90326906 eV

  energy  without entropy=     -460.63222324  energy(sigma->0) =     -460.76774615
 
 d Force = 0.2363095E-01[ 0.504E-02, 0.422E-01]  d Energy = 0.2365179E-01-0.208E-04
 d Force =-0.3379287E-02[-0.411E-01, 0.343E-01]  d Ewald  =-0.3366153E-02-0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.903269  see above
  kinetic energy EKIN   =         9.571497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.38 K)
  nose potential ES     =       -10.040190
  nose kinetic   EPS    =         0.018186
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353776 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3807: real time    0.5729
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6394.80 KBytes
  max/ min on nodes  :        801.72        796.88

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.1207: real time    6.5666


--------------------------------------- Iteration   3555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1203
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5880: real time    1.5883
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7647: real time    1.8037

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2259434E-01  (-0.1087091E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0624940 magnetization 

  free energy =  -0.460925863357E+03  energy without entropy=  -0.460654808821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.0633: real time    1.0637
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2549: real time    1.2791

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6595844E-05  (-0.6545778E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0624989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800

  free energy =  -0.460925869953E+03  energy without entropy=  -0.460654812769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1071
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9324: real time    0.9328
       DOS:  cpu time    0.0024: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0699

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9949872E-08  (-0.1235878E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0624989 magnetization 

  free energy =  -0.460925869963E+03  energy without entropy=  -0.460654815017E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2179: real time    0.2179
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2959
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.08506  -624.79984  -627.32726    -0.95853     2.96823     0.55738
  Hartree     4.96863     5.53910     5.11052    -0.13500     0.23467    -0.17325
  E(xc)    -439.59299  -439.53110  -439.63346    -0.00235    -0.00747     0.02549
  Local      22.83742    21.12671    21.08221     0.19736    -0.66638     0.70324
  n-local   376.85687   376.85687   376.85687     0.00000     0.00000     0.00000
  augment    17.15962    17.15962    17.15962     0.00000     0.00000     0.00000
  Kinetic   622.42470   619.52040   623.13627     0.04964     0.15917    -0.44471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65769     7.96027     8.47329    -0.84889     2.68822     0.66815
  in kB       3.03251     2.49952     2.66061    -0.26655     0.84410     0.20980
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.73 kB
  Total+kin.     5.006       4.575       4.603      -0.303       0.959       0.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92586996 eV

  energy  without entropy=     -460.65481502  energy(sigma->0) =     -460.79034249
 
 d Force = 0.2258690E-01[ 0.396E-02, 0.412E-01]  d Energy = 0.2260090E-01-0.140E-04
 d Force =-0.1194615E-02[-0.388E-01, 0.365E-01]  d Ewald  =-0.1182949E-02-0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.925870  see above
  kinetic energy EKIN   =         9.503547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.27 K)
  nose potential ES     =        -9.948137
  nose kinetic   EPS    =         0.017062
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353399 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3785: real time    0.5727
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6393.48 KBytes
  max/ min on nodes  :        801.33        796.41

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0491: real time    6.4433


--------------------------------------- Iteration   3556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4476: real time    1.4479
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6234: real time    1.6647

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.2128061E-01  (-0.1134501E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623500 magnetization 

  free energy =  -0.460947150561E+03  energy without entropy=  -0.460676231456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0333: real time    1.0336
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2273: real time    1.2454

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3682357E-05  (-0.3668771E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  0.7372

  free energy =  -0.460947154243E+03  energy without entropy=  -0.460676238960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8273: real time    0.8275
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9510: real time    0.9676

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.4185040E-08  (-0.7099061E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0623489 magnetization 

  free energy =  -0.460947154248E+03  energy without entropy=  -0.460676237120E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3356: real time    0.3360
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.93286  -624.92187  -627.35799    -0.99051     2.93259     0.38533
  Hartree     5.06268     5.49846     5.07829    -0.15158     0.25813    -0.21450
  E(xc)    -439.58545  -439.52883  -439.62344    -0.00287    -0.00923     0.02674
  Local      22.57978    21.24468    21.23067     0.22107    -0.74950     0.83459
  n-local   376.81295   376.81295   376.81295     0.00000     0.00000     0.00000
  augment    17.15839    17.15839    17.15839     0.00000     0.00000     0.00000
  Kinetic   622.31776   619.72717   622.96818     0.04239     0.21523    -0.45753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.50176     8.07944     8.35555    -0.88150     2.64722     0.57462
  in kB       2.98355     2.53694     2.62364    -0.27679     0.83123     0.18043
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.70 kB
  Total+kin.     4.956       4.587       4.551      -0.302       0.944       0.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94715425 eV

  energy  without entropy=     -460.67623712  energy(sigma->0) =     -460.81169568
 
 d Force = 0.2124600E-01[ 0.260E-02, 0.399E-01]  d Energy = 0.2128428E-01-0.383E-04
 d Force = 0.5580561E-03[-0.371E-01, 0.382E-01]  d Ewald  = 0.5680863E-03-0.100E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.947154  see above
  kinetic energy EKIN   =         9.438558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.25 K)
  nose potential ES     =        -9.859841
  nose kinetic   EPS    =         0.015379
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353058 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3798: real time    0.5768
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6394.96 KBytes
  max/ min on nodes  :        802.11        796.37

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.7890: real time    6.1579


--------------------------------------- Iteration   3557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1159
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    1.5816: real time    1.5818
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7576: real time    1.7955

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1971723E-01  (-0.1240485E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0622023 magnetization 

  free energy =  -0.460966871476E+03  energy without entropy=  -0.460696248030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0632: real time    1.0643
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time    1.2421: real time    1.2871

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5510458E-05  (-0.5475155E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0622011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6633
  0.6633

  free energy =  -0.460966876987E+03  energy without entropy=  -0.460696253382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1205
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8861: real time    0.8863
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9953: real time    1.0300

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5084530E-08  (-0.1032828E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0622011 magnetization 

  free energy =  -0.460966876992E+03  energy without entropy=  -0.460696255021E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2942: real time    0.3100
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.77979  -625.05225  -627.38263    -1.02385     2.88771     0.20718
  Hartree     5.15953     5.45327     5.04618    -0.17006     0.28132    -0.25331
  E(xc)    -439.57839  -439.52837  -439.61328    -0.00307    -0.01082     0.02766
  Local      22.31767    21.36902    21.38043     0.25465    -0.82910     0.95470
  n-local   376.77755   376.77755   376.77755     0.00000     0.00000     0.00000
  augment    17.15718    17.15718    17.15718     0.00000     0.00000     0.00000
  Kinetic   622.20389   619.95013   622.79081     0.03047     0.26846    -0.46444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34616     8.21503     8.24475    -0.91186     2.59758     0.47179
  in kB       2.93469     2.57952     2.58885    -0.28632     0.81564     0.14814
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.67 kB
  Total+kin.     4.907       4.604       4.502      -0.300       0.926       0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96687699 eV

  energy  without entropy=     -460.69625502  energy(sigma->0) =     -460.83156601
 
 d Force = 0.1968628E-01[ 0.106E-02, 0.383E-01]  d Energy = 0.1972274E-01-0.365E-04
 d Force = 0.1947306E-02[-0.356E-01, 0.395E-01]  d Ewald  = 0.1955541E-02-0.824E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.966877  see above
  kinetic energy EKIN   =         9.377785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.36 K)
  nose potential ES     =        -9.776905
  nose kinetic   EPS    =         0.013261
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352735 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3802: real time    0.5559
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6394.49 KBytes
  max/ min on nodes  :        802.81        796.45

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9882: real time    6.3996


--------------------------------------- Iteration   3558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4120: real time    1.4122
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.5877: real time    1.6287

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1800119E-01  (-0.1275336E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0620559 magnetization 

  free energy =  -0.460984878179E+03  energy without entropy=  -0.460714710259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0726: real time    1.0729
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2827

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3557728E-05  (-0.3515472E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0620553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  0.6643

  free energy =  -0.460984881736E+03  energy without entropy=  -0.460714718329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8420: real time    0.8421
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9642: real time    0.9857

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.2809429E-07  (-0.7725253E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0620553 magnetization 

  free energy =  -0.460984881708E+03  energy without entropy=  -0.460714715705E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.62696  -625.18995  -627.40080    -1.05836     2.83384     0.02400
  Hartree     5.25441     5.40546     5.01616    -0.19027     0.30404    -0.28939
  E(xc)    -439.57174  -439.52947  -439.60319    -0.00292    -0.01227     0.02824
  Local      22.05703    21.49745    21.52841     0.29807    -0.90462     1.06284
  n-local   376.73957   376.73957   376.73957     0.00000     0.00000     0.00000
  augment    17.15600    17.15600    17.15600     0.00000     0.00000     0.00000
  Kinetic   622.08392   620.18652   622.60624     0.01384     0.31861    -0.46561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.18074     8.35409     8.13091    -0.93964     2.53960     0.36008
  in kB       2.88275     2.62318     2.55310    -0.29505     0.79743     0.11307
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.64 kB
  Total+kin.     4.858       4.623       4.451      -0.298       0.905       0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98488171 eV

  energy  without entropy=     -460.71471570  energy(sigma->0) =     -460.84979871
 
 d Force = 0.1797405E-01[-0.640E-03, 0.366E-01]  d Energy = 0.1800472E-01-0.307E-04
 d Force = 0.3032252E-02[-0.345E-01, 0.405E-01]  d Ewald  = 0.3038592E-02-0.634E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.984882  see above
  kinetic energy EKIN   =         9.322410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.64 K)
  nose potential ES     =        -9.700829
  nose kinetic   EPS    =         0.010864
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352437 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3806: real time    0.5606
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6395.47 KBytes
  max/ min on nodes  :        802.19        797.19

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.7863: real time    6.1616


--------------------------------------- Iteration   3559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1230
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.2755: real time    1.2762
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.4515: real time    1.4952

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.1613133E-01  (-0.1316814E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0619113 magnetization 

  free energy =  -0.461001013064E+03  energy without entropy=  -0.460731463836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1115
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0952: real time    1.0954
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2838: real time    1.3006

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2781739E-05  (-0.2732202E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0619107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

  free energy =  -0.461001015846E+03  energy without entropy=  -0.460731467504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1075
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    0.8307: real time    0.8309
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9668

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.3795094E-07  (-0.7054738E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0619107 magnetization 

  free energy =  -0.461001015808E+03  energy without entropy=  -0.460731468686E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.47548  -625.33385  -627.41223    -1.09385     2.77124    -0.16315
  Hartree     5.35047     5.35397     4.98713    -0.21213     0.32623    -0.32253
  E(xc)    -439.56535  -439.53158  -439.59324    -0.00250    -0.01360     0.02849
  Local      21.79532    21.63082    21.67483     0.35123    -0.97586     1.15854
  n-local   376.70741   376.70741   376.70741     0.00000     0.00000     0.00000
  augment    17.15484    17.15484    17.15484     0.00000     0.00000     0.00000
  Kinetic   621.95992   620.43300   622.41636    -0.00725     0.36552    -0.46151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.01564     8.50312     8.02360    -0.96449     2.47353     0.23983
  in kB       2.83091     2.66997     2.51941    -0.30285     0.77669     0.07531
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.62 kB
  Total+kin.     4.810       4.647       4.404      -0.297       0.881       0.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00101581 eV

  energy  without entropy=     -460.73146869  energy(sigma->0) =     -460.86624225
 
 d Force = 0.1612978E-01[-0.246E-02, 0.347E-01]  d Energy = 0.1613410E-01-0.432E-05
 d Force = 0.3865976E-02[-0.336E-01, 0.413E-01]  d Ewald  = 0.3870208E-02-0.423E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.001016  see above
  kinetic energy EKIN   =         9.273487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.12 K)
  nose potential ES     =        -9.632979
  nose kinetic   EPS    =         0.008361
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352147 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3797: real time    0.5565
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6394.18 KBytes
  max/ min on nodes  :        802.07        796.95

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.6745: real time    6.0265


--------------------------------------- Iteration   3560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.2467: real time    1.2469
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4225: real time    1.4587

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.1415845E-01  (-0.1337909E-03)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0617685 magnetization 

  free energy =  -0.461015174299E+03  energy without entropy=  -0.460746401092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0375: real time    1.0377
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2288: real time    1.2466

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3069169E-05  (-0.3039552E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0617687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.461015177368E+03  energy without entropy=  -0.460746408264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1080
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8294: real time    0.8295
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9534: real time    0.9660

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1362150E-07  (-0.6809950E-07)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0617687 magnetization 

  free energy =  -0.461015177354E+03  energy without entropy=  -0.460746406436E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2958
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.32648  -625.48283  -627.41675    -1.13010     2.70026    -0.35322
  Hartree     5.44383     5.30015     4.96066    -0.23549     0.34772    -0.35252
  E(xc)    -439.55914  -439.53391  -439.58339    -0.00184    -0.01483     0.02841
  Local      21.53752    21.76743    21.81710     0.41390    -1.04244     1.24144
  n-local   376.67234   376.67234   376.67234     0.00000     0.00000     0.00000
  augment    17.15369    17.15369    17.15369     0.00000     0.00000     0.00000
  Kinetic   621.83297   620.68623   622.22347    -0.03254     0.40906    -0.45247
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.84324     8.65160     7.91562    -0.98607     2.39978     0.11164
  in kB       2.77677     2.71660     2.48550    -0.30963     0.75353     0.03505
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.60 kB
  Total+kin.     4.763       4.671       4.357      -0.294       0.855       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01517735 eV

  energy  without entropy=     -460.74640644  energy(sigma->0) =     -460.88079190
 
 d Force = 0.1416292E-01[-0.444E-02, 0.328E-01]  d Energy = 0.1416155E-01 0.138E-05
 d Force = 0.4498805E-02[-0.329E-01, 0.419E-01]  d Ewald  = 0.4501137E-02-0.233E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1994


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.015177  see above
  kinetic energy EKIN   =         9.231914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.83 K)
  nose potential ES     =        -9.574564
  nose kinetic   EPS    =         0.005933
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351894 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3787: real time    0.5726
    FEWALD:  cpu time    0.0242: real time    0.0250

 real space projection operators:
  total allocation   :       6394.96 KBytes
  max/ min on nodes  :        801.76        797.07

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.5901: real time    5.9489


--------------------------------------- Iteration   3561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5876: real time    1.5878
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7641: real time    1.8029

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1211384E-01  (-0.1402570E-03)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0616260 magnetization 

  free energy =  -0.461027291206E+03  energy without entropy=  -0.460759446123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1135
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0602: real time    1.0607
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2678

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8024190E-05  (-0.8013425E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0616289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673

  free energy =  -0.461027299230E+03  energy without entropy=  -0.460759453155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9062: real time    0.9064
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0334: real time    1.0491

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5219408E-07  (-0.1379980E-06)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0616289 magnetization 

  free energy =  -0.461027299282E+03  energy without entropy=  -0.460759455113E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2951
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18111  -625.63567  -627.41425    -1.16682     2.62130    -0.54519
  Hartree     5.53722     5.24346     4.93568    -0.26023     0.36849    -0.37914
  E(xc)    -439.55328  -439.53566  -439.57347    -0.00094    -0.01593     0.02807
  Local      21.28164    21.90752    21.95550     0.48563    -1.10439     1.31138
  n-local   376.64441   376.64441   376.64441     0.00000     0.00000     0.00000
  augment    17.15256    17.15256    17.15256     0.00000     0.00000     0.00000
  Kinetic   621.70508   620.94264   622.02971    -0.06157     0.44920    -0.43910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67503     8.80776     7.81864    -1.00392     2.31867    -0.02397
  in kB       2.72396     2.76563     2.45505    -0.31523     0.72806    -0.00753
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.58 kB
  Total+kin.     4.718       4.700       4.315      -0.292       0.827       0.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02729928 eV

  energy  without entropy=     -460.75945511  energy(sigma->0) =     -460.89337720
 
 d Force = 0.1212239E-01[-0.642E-02, 0.307E-01]  d Energy = 0.1212193E-01 0.464E-06
 d Force = 0.4982343E-02[-0.324E-01, 0.423E-01]  d Ewald  = 0.4982566E-02-0.223E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.027299  see above
  kinetic energy EKIN   =         9.198462
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.79 K)
  nose potential ES     =        -9.526608
  nose kinetic   EPS    =         0.003755
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351690 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3786: real time    0.5831
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6396.45 KBytes
  max/ min on nodes  :        801.60        797.27

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0364: real time    6.4200


--------------------------------------- Iteration   3562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5731: real time    1.5739
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7497: real time    1.7887

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1004357E-01  (-0.1356067E-03)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0614948 magnetization 

  free energy =  -0.461037342805E+03  energy without entropy=  -0.460770559733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0378: real time    1.0381
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2262: real time    1.2428

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5900555E-05  (-0.5891198E-05)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0614936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999

  free energy =  -0.461037348705E+03  energy without entropy=  -0.460770568306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1102
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9763: real time    0.9766
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1014: real time    1.1163

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3174500E-07  (-0.9423342E-07)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0614936 magnetization 

  free energy =  -0.461037348737E+03  energy without entropy=  -0.460770566859E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2262: real time    0.2263
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.04053  -625.79115  -627.40471    -1.20371     2.53481    -0.73802
  Hartree     5.62637     5.18505     4.91398    -0.28612     0.38849    -0.40233
  E(xc)    -439.54805  -439.53626  -439.56327     0.00024    -0.01690     0.02759
  Local      21.03323    22.04952    22.08722     0.56589    -1.16166     1.36842
  n-local   376.62081   376.62081   376.62081     0.00000     0.00000     0.00000
  augment    17.15147    17.15147    17.15147     0.00000     0.00000     0.00000
  Kinetic   621.57719   621.19873   621.83762    -0.09400     0.48587    -0.42179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50900     8.96667     7.73163    -1.01770     2.23060    -0.16612
  in kB       2.67182     2.81553     2.42773    -0.31956     0.70041    -0.05216
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.56 kB
  Total+kin.     4.676       4.731       4.278      -0.290       0.796       0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03734874 eV

  energy  without entropy=     -460.77056686  energy(sigma->0) =     -460.90395780
 
 d Force = 0.1004304E-01[-0.850E-02, 0.286E-01]  d Energy = 0.1004945E-01-0.641E-05
 d Force = 0.5345610E-02[-0.319E-01, 0.426E-01]  d Ewald  = 0.5344143E-02 0.147E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2207


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.037349  see above
  kinetic energy EKIN   =         9.173762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.02 K)
  nose potential ES     =        -9.489938
  nose kinetic   EPS    =         0.001980
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351545 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.5668
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6396.13 KBytes
  max/ min on nodes  :        801.64        796.45

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0687: real time    6.4492


--------------------------------------- Iteration   3563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1179
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5304: real time    1.5306
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7090: real time    1.7441

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.7954198E-02  (-0.1282792E-03)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0613640 magnetization 

  free energy =  -0.461045302904E+03  energy without entropy=  -0.460779702454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1148
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0735: real time    1.0737
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2567: real time    1.2831

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5793991E-05  (-0.5772903E-05)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0613623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.461045308698E+03  energy without entropy=  -0.460779707839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1120
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8559: real time    0.8561
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9801: real time    0.9959

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3361447E-07  (-0.1090779E-06)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0613623 magnetization 

  free energy =  -0.461045308731E+03  energy without entropy=  -0.460779709232E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.90587  -625.94797  -627.38816    -1.24045     2.44129    -0.93072
  Hartree     5.71459     5.12454     4.89404    -0.31294     0.40763    -0.42207
  E(xc)    -439.54372  -439.53565  -439.55263     0.00168    -0.01772     0.02705
  Local      20.78973    22.19355    22.21306     0.65391    -1.21426     1.41285
  n-local   376.59586   376.59586   376.59586     0.00000     0.00000     0.00000
  augment    17.15043    17.15043    17.15043     0.00000     0.00000     0.00000
  Kinetic   621.45126   621.45090   621.64952    -0.12920     0.51919    -0.40118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34078     9.12016     7.65061    -1.02700     2.13614    -0.31407
  in kB       2.61900     2.86373     2.40229    -0.32248     0.67075    -0.09862
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.55 kB
  Total+kin.     4.636       4.763       4.244      -0.287       0.763      -0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04530873 eV

  energy  without entropy=     -460.77970923  energy(sigma->0) =     -460.91250898
 
 d Force = 0.7964474E-02[-0.105E-01, 0.264E-01]  d Energy = 0.7959994E-02 0.448E-05
 d Force = 0.5622318E-02[-0.316E-01, 0.429E-01]  d Ewald  = 0.5619138E-02 0.318E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2176


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.045309  see above
  kinetic energy EKIN   =         9.158298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.54 K)
  nose potential ES     =        -9.465163
  nose kinetic   EPS    =         0.000728
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351445 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.6178
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        801.84        797.30

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9296: real time    6.3537


--------------------------------------- Iteration   3564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5487: real time    1.5491
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7250: real time    1.7653

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.5918116E-02  (-0.1272684E-03)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0612401 magnetization 

  free energy =  -0.461051226813E+03  energy without entropy=  -0.460786906518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1099
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9346347E-05  (-0.9342895E-05)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0612334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.461051236159E+03  energy without entropy=  -0.460786918565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1103
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9330: real time    0.9332
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0567: real time    1.0734

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.8331472E-07  (-0.1508366E-06)
 number of electron     250.0000029 magnetization 
 augmentation part        2.0612334 magnetization 

  free energy =  -0.461051236243E+03  energy without entropy=  -0.460786917162E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.77828  -626.10490  -627.36467    -1.27664     2.34131    -1.12230
  Hartree     5.79768     5.06320     4.87751    -0.34046     0.42584    -0.43841
  E(xc)    -439.54003  -439.53423  -439.54162     0.00331    -0.01839     0.02644
  Local      20.55648    22.33790    22.33056     0.74899    -1.26221     1.44505
  n-local   376.58060   376.58060   376.58060     0.00000     0.00000     0.00000
  augment    17.14940    17.14940    17.14940     0.00000     0.00000     0.00000
  Kinetic   621.32806   621.69602   621.46760    -0.16679     0.54913    -0.37762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18242     9.27649     7.58789    -1.03159     2.03568    -0.46684
  in kB       2.56928     2.91281     2.38259    -0.32392     0.63920    -0.14659
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.54 kB
  Total+kin.     4.600       4.799       4.217      -0.283       0.729      -0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05123624 eV

  energy  without entropy=     -460.78691716  energy(sigma->0) =     -460.91907670
 
 d Force = 0.5893052E-02[-0.126E-01, 0.244E-01]  d Energy = 0.5927512E-02-0.345E-04
 d Force = 0.5844018E-02[-0.314E-01, 0.431E-01]  d Ewald  = 0.5838803E-02 0.521E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.051236  see above
  kinetic energy EKIN   =         9.152378
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.36 K)
  nose potential ES     =        -9.452665
  nose kinetic   EPS    =         0.000083
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351440 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.6493
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6396.56 KBytes
  max/ min on nodes  :        801.84        796.64

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0293: real time    6.4839


--------------------------------------- Iteration   3565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5941: real time    1.5943
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7705: real time    1.8065

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3888762E-02  (-0.1194914E-03)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0611152 magnetization 

  free energy =  -0.461055124921E+03  energy without entropy=  -0.460792161194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0613: real time    1.0614
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2705

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7680615E-05  (-0.7655999E-05)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0611091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560

  free energy =  -0.461055132602E+03  energy without entropy=  -0.460792168308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0538: real time    1.0541
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1809: real time    1.1964

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3967216E-07  (-0.1342696E-06)
 number of electron     250.0000028 magnetization 
 augmentation part        2.0611091 magnetization 

  free energy =  -0.461055132641E+03  energy without entropy=  -0.460792169611E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3351
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2280: real time    0.2284
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.65888  -626.26067  -627.33433    -1.31185     2.23549    -1.31178
  Hartree     5.87864     5.00090     4.86303    -0.36847     0.44310    -0.45126
  E(xc)    -439.53621  -439.53265  -439.53049     0.00513    -0.01893     0.02571
  Local      20.33112    22.48244    22.44048     0.85022    -1.30571     1.46534
  n-local   376.55701   376.55701   376.55701     0.00000     0.00000     0.00000
  augment    17.14841    17.14841    17.14841     0.00000     0.00000     0.00000
  Kinetic   621.20948   621.93057   621.29415    -0.20601     0.57582    -0.35162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01808     9.41453     7.52678    -1.03098     1.92978    -0.62361
  in kB       2.51767     2.95616     2.36340    -0.32373     0.60595    -0.19581
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.53 kB
  Total+kin.     4.564       4.831       4.192      -0.279       0.693      -0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05513264 eV

  energy  without entropy=     -460.79216961  energy(sigma->0) =     -460.92365113
 
 d Force = 0.3874429E-02[-0.145E-01, 0.223E-01]  d Energy = 0.3896398E-02-0.220E-04
 d Force = 0.6033722E-02[-0.312E-01, 0.433E-01]  d Ewald  = 0.6026555E-02 0.717E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.055133  see above
  kinetic energy EKIN   =         9.156161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.48 K)
  nose potential ES     =        -9.452590
  nose kinetic   EPS    =         0.000078
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351483 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3799: real time    0.5667
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        802.11        797.77

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1989: real time    6.5592


--------------------------------------- Iteration   3566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1267
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5523: real time    1.5526
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7280: real time    1.7740

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1909276E-02  (-0.1100438E-03)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0609975 magnetization 

  free energy =  -0.461057041878E+03  energy without entropy=  -0.460795480594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1179
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0751: real time    1.0755
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2673: real time    1.2870

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7086178E-05  (-0.7051788E-05)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0609926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5906
  0.5906

  free energy =  -0.461057048964E+03  energy without entropy=  -0.460795490680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1098
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9013: real time    0.9017
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0256: real time    1.0416

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4595722E-07  (-0.1353125E-06)
 number of electron     250.0000026 magnetization 
 augmentation part        2.0609926 magnetization 

  free energy =  -0.461057049010E+03  energy without entropy=  -0.460795489013E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.54875  -626.41402  -627.29730    -1.34560     2.12452    -1.49820
  Hartree     5.95333     4.93859     4.85231    -0.39664     0.45938    -0.46069
  E(xc)    -439.53129  -439.53153  -439.51963     0.00716    -0.01933     0.02481
  Local      20.11885    22.62566    22.54051     0.95651    -1.34492     1.47426
  n-local   376.54457   376.54457   376.54457     0.00000     0.00000     0.00000
  augment    17.14747    17.14747    17.14747     0.00000     0.00000     0.00000
  Kinetic   621.09647   622.15189   621.13099    -0.24634     0.59913    -0.32346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86915     9.55113     7.48742    -1.02492     1.81878    -0.78328
  in kB       2.47091     2.99905     2.35105    -0.32182     0.57110    -0.24595
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.53 kB
  Total+kin.     4.534       4.866       4.176      -0.274       0.655      -0.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05704901 eV

  energy  without entropy=     -460.79548901  energy(sigma->0) =     -460.92626901
 
 d Force = 0.1907607E-02[-0.165E-01, 0.204E-01]  d Energy = 0.1916369E-02-0.876E-05
 d Force = 0.6200162E-02[-0.310E-01, 0.434E-01]  d Ewald  = 0.6191556E-02 0.861E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.057049  see above
  kinetic energy EKIN   =         9.169622
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.90 K)
  nose potential ES     =        -9.464844
  nose kinetic   EPS    =         0.000699
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351572 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3800: real time    0.5961
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        801.68        798.12

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0117: real time    6.4165


--------------------------------------- Iteration   3567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1211
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5960: real time    1.5962
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7713: real time    1.8117

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.5595351E-05  (-0.1062196E-03)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0608888 magnetization 

  free energy =  -0.461057043369E+03  energy without entropy=  -0.460796904405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1018: real time    0.1201
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0726: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2667: real time    1.2866

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9139734E-05  (-0.9136167E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0608834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.461057052508E+03  energy without entropy=  -0.460796913292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9507: real time    0.9509
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0753: real time    1.0956

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9192172E-07  (-0.1590955E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0608834 magnetization 

  free energy =  -0.461057052600E+03  energy without entropy=  -0.460796914138E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.44898  -626.56373  -627.25370    -1.37738     2.00914    -1.68063
  Hartree     6.02396     4.87644     4.84401    -0.42467     0.47456    -0.46675
  E(xc)    -439.52467  -439.53125  -439.50946     0.00935    -0.01958     0.02376
  Local      19.91811    22.76698    22.63150     1.06659    -1.37995     1.47234
  n-local   376.53001   376.53001   376.53001     0.00000     0.00000     0.00000
  augment    17.14658    17.14658    17.14658     0.00000     0.00000     0.00000
  Kinetic   620.99056   622.35690   620.97993    -0.28699     0.61914    -0.29353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72408     9.67044     7.45738    -1.01310     1.70331    -0.94481
  in kB       2.42536     3.03651     2.34161    -0.31811     0.53484    -0.29667
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.52 kB
  Total+kin.     4.507       4.899       4.164      -0.268       0.616      -0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05705260 eV

  energy  without entropy=     -460.79691414  energy(sigma->0) =     -460.92698337
 
 d Force =-0.1795886E-04[-0.184E-01, 0.184E-01]  d Energy = 0.3590347E-05-0.215E-04
 d Force = 0.6353704E-02[-0.309E-01, 0.436E-01]  d Ewald  = 0.6343592E-02 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.057053  see above
  kinetic energy EKIN   =         9.192533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.61 K)
  nose potential ES     =        -9.489096
  nose kinetic   EPS    =         0.001884
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351731 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3795: real time    0.6254
    FEWALD:  cpu time    0.0242: real time    0.0245

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        801.45        798.48

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.1079: real time    6.5324


--------------------------------------- Iteration   3568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1193
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5880: real time    1.5883
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7636: real time    1.8015

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1843175E-02  (-0.1035742E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0607892 magnetization 

  free energy =  -0.461055209333E+03  energy without entropy=  -0.460796481380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1145
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0615: real time    1.0617
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9948978E-05  (-0.9935951E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0607819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5828
  0.5828

  free energy =  -0.461055219282E+03  energy without entropy=  -0.460796493902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1105
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9958: real time    0.9961
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1210: real time    1.1357

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.8611642E-07  (-0.1749694E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0607819 magnetization 

  free energy =  -0.461055219368E+03  energy without entropy=  -0.460796492688E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0679
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.36059  -626.70861  -627.20369    -1.40663     1.89014    -1.85815
  Hartree     6.08758     4.81497     4.83944    -0.45218     0.48880    -0.46952
  E(xc)    -439.51645  -439.53181  -439.50026     0.01162    -0.01966     0.02261
  Local      19.73298    22.90506    22.71171     1.17921    -1.41125     1.46014
  n-local   376.52052   376.52052   376.52052     0.00000     0.00000     0.00000
  augment    17.14576    17.14576    17.14576     0.00000     0.00000     0.00000
  Kinetic   620.89254   622.54389   620.84214    -0.32757     0.63570    -0.26202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59086     9.77828     7.44413    -0.99555     1.58374    -1.10694
  in kB       2.38353     3.07038     2.33745    -0.31260     0.49729    -0.34758
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.53 kB
  Total+kin.     4.485       4.931       4.160      -0.262       0.577      -0.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05521937 eV

  energy  without entropy=     -460.79649269  energy(sigma->0) =     -460.92585603
 
 d Force =-0.1852785E-02[-0.203E-01, 0.166E-01]  d Energy =-0.1833232E-02-0.196E-04
 d Force = 0.6486540E-02[-0.308E-01, 0.438E-01]  d Ewald  = 0.6475108E-02 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.055219  see above
  kinetic energy EKIN   =         9.224528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.60 K)
  nose potential ES     =        -9.524779
  nose kinetic   EPS    =         0.003527
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351944 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3799: real time    0.6091
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6395.82 KBytes
  max/ min on nodes  :        801.09        798.12

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1205: real time    6.5332


--------------------------------------- Iteration   3569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5806: real time    1.5808
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7558: real time    1.7944

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3666965E-02  (-0.9953513E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606992 magnetization 

  free energy =  -0.461051552317E+03  energy without entropy=  -0.460794199482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1127
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0734: real time    1.0736
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8127324E-05  (-0.8094203E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  0.6171

  free energy =  -0.461051560445E+03  energy without entropy=  -0.460794207832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0315: real time    1.0317
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1572: real time    1.1753

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.5654738E-07  (-0.1513324E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606954 magnetization 

  free energy =  -0.461051560501E+03  energy without entropy=  -0.460794208123E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.28455  -626.84752  -627.14739    -1.43275     1.76840    -2.02988
  Hartree     6.14605     4.75488     4.83729    -0.47889     0.50215    -0.46907
  E(xc)    -439.50735  -439.53285  -439.49221     0.01390    -0.01959     0.02138
  Local      19.56251    23.03837    22.78201     1.29300    -1.43914     1.43818
  n-local   376.50816   376.50816   376.50816     0.00000     0.00000     0.00000
  augment    17.14508    17.14508    17.14508     0.00000     0.00000     0.00000
  Kinetic   620.80358   622.71092   620.71917    -0.36731     0.64899    -0.22921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.46200     9.86556     7.44062    -0.97205     1.46081    -1.26861
  in kB       2.34306     3.09778     2.33635    -0.30522     0.45869    -0.39834
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.53 kB
  Total+kin.     4.465       4.959       4.160      -0.254       0.536      -0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05156050 eV

  energy  without entropy=     -460.79420812  energy(sigma->0) =     -460.92288431
 
 d Force =-0.3678010E-02[-0.222E-01, 0.148E-01]  d Energy =-0.3658867E-02-0.191E-04
 d Force = 0.6589751E-02[-0.308E-01, 0.440E-01]  d Ewald  = 0.6577232E-02 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.051561  see above
  kinetic energy EKIN   =         9.264968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.86 K)
  nose potential ES     =        -9.571105
  nose kinetic   EPS    =         0.005488
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352210 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3798: real time    0.6042
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6394.57 KBytes
  max/ min on nodes  :        801.33        797.23

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1556: real time    6.5714


--------------------------------------- Iteration   3570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1262
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5295: real time    1.5300
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7048: real time    1.7516

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.5440590E-02  (-0.9544854E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0606359 magnetization 

  free energy =  -0.461046119855E+03  energy without entropy=  -0.460790077913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6696437E-05  (-0.6659664E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0606332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  0.6247

  free energy =  -0.461046126551E+03  energy without entropy=  -0.460790086839E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    0.9118: real time    0.9121
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0232: real time    1.0528

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3937566E-07  (-0.1351433E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0606332 magnetization 

  free energy =  -0.461046126590E+03  energy without entropy=  -0.460790085400E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.22180  -626.97936  -627.08491    -1.45512     1.64482    -2.19496
  Hartree     6.19627     4.69671     4.83905    -0.50455     0.51448    -0.46558
  E(xc)    -439.49837  -439.53388  -439.48541     0.01621    -0.01938     0.02010
  Local      19.41114    23.16526    22.84049     1.40673    -1.46383     1.40717
  n-local   376.50028   376.50028   376.50028     0.00000     0.00000     0.00000
  augment    17.14459    17.14459    17.14459     0.00000     0.00000     0.00000
  Kinetic   620.72384   622.85754   620.61177    -0.40581     0.65896    -0.19532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34445     9.93965     7.45438    -0.94255     1.33504    -1.42858
  in kB       2.30615     3.12105     2.34067    -0.29596     0.41920    -0.44857
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.53 kB
  Total+kin.     4.450       4.986       4.168      -0.246       0.495      -0.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04612659 eV

  energy  without entropy=     -460.79008540  energy(sigma->0) =     -460.91810600
 
 d Force =-0.5430980E-02[-0.239E-01, 0.130E-01]  d Energy =-0.5433911E-02 0.293E-05
 d Force = 0.6629656E-02[-0.308E-01, 0.441E-01]  d Ewald  = 0.6616522E-02 0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.046127  see above
  kinetic energy EKIN   =         9.313101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.35 K)
  nose potential ES     =        -9.627075
  nose kinetic   EPS    =         0.007602
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352499 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3758: real time    0.5761
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6393.79 KBytes
  max/ min on nodes  :        800.86        796.91

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9800: real time    6.3919


--------------------------------------- Iteration   3571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1233
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5571: real time    1.5576
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7323: real time    1.7760

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7038020E-02  (-0.9966310E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605960 magnetization 

  free energy =  -0.461039088531E+03  energy without entropy=  -0.460784273362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0681: real time    1.0683
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2777

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7382537E-05  (-0.7358470E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249

  free energy =  -0.461039095913E+03  energy without entropy=  -0.460784280170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9447: real time    0.9449
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0725: real time    1.0882

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.2920115E-07  (-0.1413106E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0605865 magnetization 

  free energy =  -0.461039095943E+03  energy without entropy=  -0.460784280011E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.17319  -627.10314  -627.01633    -1.47311     1.52035    -2.35258
  Hartree     6.23999     4.64106     4.84351    -0.52875     0.52578    -0.45918
  E(xc)    -439.49051  -439.53450  -439.47991     0.01853    -0.01905     0.01879
  Local      19.27794    23.28428    22.88801     1.51880    -1.48561     1.36772
  n-local   376.49648   376.49648   376.49648     0.00000     0.00000     0.00000
  augment    17.14422    17.14422    17.14422     0.00000     0.00000     0.00000
  Kinetic   620.65402   622.98254   620.52075    -0.44235     0.66575    -0.16056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.23745     9.99943     7.48522    -0.90687     1.20722    -1.58581
  in kB       2.27256     3.13982     2.35036    -0.28476     0.37907    -0.49794
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.54 kB
  Total+kin.     4.437       5.011       4.182      -0.237       0.454      -0.404


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03909594 eV

  energy  without entropy=     -460.78428001  energy(sigma->0) =     -460.91168798
 
 d Force =-0.7022895E-02[-0.254E-01, 0.114E-01]  d Energy =-0.7030648E-02 0.775E-05
 d Force = 0.6595517E-02[-0.310E-01, 0.442E-01]  d Ewald  = 0.6581958E-02 0.136E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.039096  see above
  kinetic energy EKIN   =         9.368079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.06 K)
  nose potential ES     =        -9.691501
  nose kinetic   EPS    =         0.009694
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352824 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3792: real time    0.5916
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6394.45 KBytes
  max/ min on nodes  :        800.35        797.54

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0580: real time    6.4474


--------------------------------------- Iteration   3572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5831: real time    1.5834
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7581: real time    1.7973

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.8560588E-02  (-0.1037239E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0605641 magnetization 

  free energy =  -0.461030535325E+03  energy without entropy=  -0.460776841607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1124
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7872854E-05  (-0.7851294E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0605554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  0.7214

  free energy =  -0.461030543198E+03  energy without entropy=  -0.460776850144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1405: real time    0.1599
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8718: real time    0.8720
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0405: real time    1.0598

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5534275E-07  (-0.1355574E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0605554 magnetization 

  free energy =  -0.461030543253E+03  energy without entropy=  -0.460776849213E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.13949  -627.21789  -626.94173    -1.48608     1.39599    -2.50199
  Hartree     6.27474     4.58842     4.85171    -0.55116     0.53608    -0.45000
  E(xc)    -439.48448  -439.53457  -439.47570     0.02086    -0.01861     0.01746
  Local      19.16647    23.39378    22.92322     1.62778    -1.50485     1.32048
  n-local   376.49946   376.49946   376.49946     0.00000     0.00000     0.00000
  augment    17.14395    17.14395    17.14395     0.00000     0.00000     0.00000
  Kinetic   620.59433   623.08591   620.44631    -0.47646     0.66938    -0.12516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.14351    10.04757     7.53573    -0.86505     1.07799    -1.73921
  in kB       2.24306     3.15493     2.36622    -0.27163     0.33849    -0.54611
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.56 kB
  Total+kin.     4.429       5.036       4.203      -0.227       0.412      -0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.03054325 eV

  energy  without entropy=     -460.77684921  energy(sigma->0) =     -460.90369623
 
 d Force =-0.8552274E-02[-0.270E-01, 0.990E-02]  d Energy =-0.8552689E-02 0.415E-06
 d Force = 0.6455425E-02[-0.313E-01, 0.442E-01]  d Ewald  = 0.6441736E-02 0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1939


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.030543  see above
  kinetic energy EKIN   =         9.428789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.95 K)
  nose potential ES     =        -9.763027
  nose kinetic   EPS    =         0.011591
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353191 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3805: real time    0.6186
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.00 KBytes
  max/ min on nodes  :        800.78        797.73

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0498: real time    6.4688


--------------------------------------- Iteration   3573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5677: real time    1.5680
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7425: real time    1.7824

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.9993521E-02  (-0.1049021E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605481 magnetization 

  free energy =  -0.461020549677E+03  energy without entropy=  -0.460767860532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2512: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8734474E-05  (-0.8693925E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.6085

  free energy =  -0.461020558411E+03  energy without entropy=  -0.460767868036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9741: real time    0.9745
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0936: real time    1.1214

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3899959E-07  (-0.1520305E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605382 magnetization 

  free energy =  -0.461020558450E+03  energy without entropy=  -0.460767868092E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2956: real time    0.2959
    FORHAR:  cpu time    0.2267: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.12136  -627.32278  -626.86112    -1.49337     1.27274    -2.64248
  Hartree     6.30232     4.53938     4.86259    -0.57140     0.54537    -0.43816
  E(xc)    -439.48056  -439.53421  -439.47273     0.02314    -0.01810     0.01605
  Local      19.07553    23.49233    22.94692     1.73205    -1.52180     1.26602
  n-local   376.50522   376.50522   376.50522     0.00000     0.00000     0.00000
  augment    17.14380    17.14380    17.14380     0.00000     0.00000     0.00000
  Kinetic   620.54554   623.16736   620.38853    -0.50750     0.67005    -0.08928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.05900    10.07961     7.60173    -0.81708     0.94826    -1.88785
  in kB       2.21652     3.16499     2.38694    -0.25656     0.29775    -0.59278
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.57 kB
  Total+kin.     4.424       5.058       4.231      -0.215       0.371      -0.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02055845 eV

  energy  without entropy=     -460.76786809  energy(sigma->0) =     -460.89421327
 
 d Force =-0.9972049E-02[-0.284E-01, 0.844E-02]  d Energy =-0.9984803E-02 0.128E-04
 d Force = 0.6174748E-02[-0.317E-01, 0.441E-01]  d Ewald  = 0.6160729E-02 0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.020558  see above
  kinetic energy EKIN   =         9.494004
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.97 K)
  nose potential ES     =        -9.840154
  nose kinetic   EPS    =         0.013136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353573 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3808: real time    0.6167
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.11 KBytes
  max/ min on nodes  :        800.59        798.52

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0783: real time    6.5162


--------------------------------------- Iteration   3574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5816: real time    1.5818
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7564: real time    1.7980

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1131846E-01  (-0.9948586E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605381 magnetization 

  free energy =  -0.461009239954E+03  energy without entropy=  -0.460757427460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1109
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0718: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2747

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7916135E-05  (-0.7902524E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.461009247870E+03  energy without entropy=  -0.460757433510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1221
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0286: real time    1.0288
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1575: real time    1.1801

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7864310E-07  (-0.1488333E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605287 magnetization 

  free energy =  -0.461009247949E+03  energy without entropy=  -0.460757434204E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.11937  -627.41708  -626.77451    -1.49437     1.15167    -2.77342
  Hartree     6.32009     4.49423     4.87729    -0.58922     0.55372    -0.42390
  E(xc)    -439.47863  -439.53382  -439.47086     0.02532    -0.01756     0.01455
  Local      19.00856    23.57865    22.95770     1.83031    -1.53681     1.20502
  n-local   376.51817   376.51817   376.51817     0.00000     0.00000     0.00000
  augment    17.14372    17.14372    17.14372     0.00000     0.00000     0.00000
  Kinetic   620.50769   623.22751   620.34699    -0.53522     0.66771    -0.05307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.98873    10.09989     7.68700    -0.76318     0.81873    -2.03081
  in kB       2.19446     3.17136     2.41371    -0.23964     0.25708    -0.63767
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.59 kB
  Total+kin.     4.422       5.078       4.266      -0.203       0.330      -0.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00924795 eV

  energy  without entropy=     -460.75743420  energy(sigma->0) =     -460.88334108
 
 d Force =-0.1131183E-01[-0.298E-01, 0.716E-02]  d Energy =-0.1131050E-01-0.133E-05
 d Force = 0.5711790E-02[-0.324E-01, 0.438E-01]  d Ewald  = 0.5698194E-02 0.136E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.009248  see above
  kinetic energy EKIN   =         9.562331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.10 K)
  nose potential ES     =        -9.921273
  nose kinetic   EPS    =         0.014204
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353986 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5889
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6395.74 KBytes
  max/ min on nodes  :        800.55        798.36

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1798: real time    6.5825


--------------------------------------- Iteration   3575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1244
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5650: real time    1.5655
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7397: real time    1.7832

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1268628E-01  (-0.1018509E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605427 magnetization 

  free energy =  -0.460996561595E+03  energy without entropy=  -0.460745495414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7086968E-05  (-0.7058913E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7094
  0.7094

  free energy =  -0.460996568682E+03  energy without entropy=  -0.460745499195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1099
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8805: real time    0.8807
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0078: real time    1.0199

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.2751131E-07  (-0.1273110E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605358 magnetization 

  free energy =  -0.460996568709E+03  energy without entropy=  -0.460745499756E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.13395  -627.50017  -626.68186    -1.48848     1.03382    -2.89425
  Hartree     6.32982     4.45367     4.89471    -0.60418     0.56115    -0.40728
  E(xc)    -439.47839  -439.53392  -439.46989     0.02737    -0.01698     0.01298
  Local      18.96418    23.65125    22.95645     1.92090    -1.55016     1.13797
  n-local   376.52582   376.52582   376.52582     0.00000     0.00000     0.00000
  augment    17.14376    17.14376    17.14376     0.00000     0.00000     0.00000
  Kinetic   620.48131   623.26683   620.32162    -0.55897     0.66252    -0.01661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.92106    10.09575     7.77911    -0.70335     0.69034    -2.16720
  in kB       2.17321     3.17006     2.44264    -0.22085     0.21677    -0.68050
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.61 kB
  Total+kin.     4.419       5.093       4.304      -0.189       0.289      -0.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99656871 eV

  energy  without entropy=     -460.74549976  energy(sigma->0) =     -460.87103423
 
 d Force =-0.1268416E-01[-0.312E-01, 0.585E-02]  d Energy =-0.1267924E-01-0.492E-05
 d Force = 0.5038416E-02[-0.332E-01, 0.433E-01]  d Ewald  = 0.5025253E-02 0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.996569  see above
  kinetic energy EKIN   =         9.632147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.27 K)
  nose potential ES     =       -10.004698
  nose kinetic   EPS    =         0.014708
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354412 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3793: real time    0.5824
    FEWALD:  cpu time    0.0242: real time    0.0244

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        800.47        798.59

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0017: real time    6.3815


--------------------------------------- Iteration   3576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5053: real time    1.5055
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6801: real time    1.7218

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1402268E-01  (-0.1029601E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0605672 magnetization 

  free energy =  -0.460982545997E+03  energy without entropy=  -0.460732094853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1110
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2647

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5577042E-05  (-0.5553499E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0605571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7040
  0.7040

  free energy =  -0.460982551574E+03  energy without entropy=  -0.460732096873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1124
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.8770: real time    0.8773
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9972: real time    1.0196

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.2992465E-07  (-0.1048217E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0605571 magnetization 

  free energy =  -0.460982551604E+03  energy without entropy=  -0.460732097500E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2274: real time    0.2288
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.16538  -627.57158  -626.58311    -1.47512     0.92024    -3.00449
  Hartree     6.32923     4.41786     4.91603    -0.61604     0.56760    -0.38852
  E(xc)    -439.47957  -439.53512  -439.46949     0.02923    -0.01639     0.01140
  Local      18.94522    23.70908    22.94180     2.00259    -1.56199     1.06550
  n-local   376.54252   376.54252   376.54252     0.00000     0.00000     0.00000
  augment    17.14393    17.14393    17.14393     0.00000     0.00000     0.00000
  Kinetic   620.46625   623.28689   620.31151    -0.57869     0.65451     0.01988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.87071    10.08210     7.89170    -0.63803     0.56397    -2.29624
  in kB       2.15740     3.16578     2.47799    -0.20034     0.17709    -0.72102
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.62 kB
  Total+kin.     4.420       5.107       4.348      -0.174       0.250      -0.622


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98255160 eV

  energy  without entropy=     -460.73209750  energy(sigma->0) =     -460.85732455
 
 d Force =-0.1403650E-01[-0.326E-01, 0.450E-02]  d Energy =-0.1401710E-01-0.194E-04
 d Force = 0.4111139E-02[-0.344E-01, 0.426E-01]  d Ewald  = 0.4098729E-02 0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2127


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.982552  see above
  kinetic energy EKIN   =         9.701796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.43 K)
  nose potential ES     =       -10.088706
  nose kinetic   EPS    =         0.014612
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354849 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5867
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        801.17        798.63

    ORTHCH:  cpu time    0.1024: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9222: real time    6.3216


--------------------------------------- Iteration   3577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5489: real time    1.5493
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7238: real time    1.7639

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1547012E-01  (-0.1076903E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0606051 magnetization 

  free energy =  -0.460967081458E+03  energy without entropy=  -0.460717121602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.0607: real time    1.0613
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2520: real time    1.2782

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6317936E-05  (-0.6299179E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7123
  0.7123

  free energy =  -0.460967087776E+03  energy without entropy=  -0.460717127265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1052: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9858: real time    0.9861
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1192: real time    1.1341

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5778338E-07  (-0.1133993E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0605991 magnetization 

  free energy =  -0.460967087834E+03  energy without entropy=  -0.460717126995E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0664
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.21383  -627.63097  -626.47816    -1.45380     0.81197    -3.10378
  Hartree     6.32037     4.38763     4.93968    -0.62451     0.57296    -0.36783
  E(xc)    -439.48220  -439.53783  -439.46941     0.03082    -0.01581     0.00984
  Local      18.94982    23.75064    22.91527     2.07396    -1.57238     0.98820
  n-local   376.56533   376.56533   376.56533     0.00000     0.00000     0.00000
  augment    17.14429    17.14429    17.14429     0.00000     0.00000     0.00000
  Kinetic   620.46261   623.28891   620.31603    -0.59378     0.64387     0.05640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.83489    10.05650     8.02154    -0.56731     0.44061    -2.41716
  in kB       2.14615     3.15774     2.51876    -0.17814     0.13835    -0.75899
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.65 kB
  Total+kin.     4.424       5.118       4.399      -0.159       0.211      -0.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96708783 eV

  energy  without entropy=     -460.71712700  energy(sigma->0) =     -460.84210741
 
 d Force =-0.1545660E-01[-0.341E-01, 0.322E-02]  d Energy =-0.1546377E-01 0.717E-05
 d Force = 0.2893989E-02[-0.358E-01, 0.416E-01]  d Ewald  = 0.2882881E-02 0.111E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.967088  see above
  kinetic energy EKIN   =         9.769487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.53 K)
  nose potential ES     =       -10.171578
  nose kinetic   EPS    =         0.013932
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355248 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3804: real time    0.5930
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        801.13        798.28

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0937: real time    6.4998


--------------------------------------- Iteration   3578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0266: real time    0.0271
     EDDAV:  cpu time    1.5412: real time    1.5419
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7164: real time    1.7543

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1695513E-01  (-0.1072180E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0606762 magnetization 

  free energy =  -0.460950132647E+03  energy without entropy=  -0.460700555911E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0597: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2454: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7195921E-05  (-0.7182529E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0606625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578

  free energy =  -0.460950139843E+03  energy without entropy=  -0.460700560577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1437
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9116: real time    0.9120
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0262: real time    1.0846

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.5090442E-07  (-0.1310371E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0606625 magnetization 

  free energy =  -0.460950139894E+03  energy without entropy=  -0.460700561220E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.27931  -627.67813  -626.36689    -1.42409     0.71000    -3.19181
  Hartree     6.30122     4.36257     4.96723    -0.62933     0.57734    -0.34548
  E(xc)    -439.48651  -439.54218  -439.46953     0.03213    -0.01524     0.00829
  Local      18.98031    23.77555    22.87518     2.13389    -1.58156     0.90676
  n-local   376.58645   376.58645   376.58645     0.00000     0.00000     0.00000
  augment    17.14480    17.14480    17.14480     0.00000     0.00000     0.00000
  Kinetic   620.47011   623.27518   620.33380    -0.60431     0.63065     0.09280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.80559    10.01275     8.15955    -0.49171     0.32118    -2.52945
  in kB       2.13695     3.14400     2.56209    -0.15440     0.10085    -0.79425
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.67 kB
  Total+kin.     4.426       5.124       4.451      -0.142       0.174      -0.693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95013989 eV

  energy  without entropy=     -460.70056122  energy(sigma->0) =     -460.82535056
 
 d Force =-0.1696455E-01[-0.356E-01, 0.172E-02]  d Energy =-0.1694794E-01-0.166E-04
 d Force = 0.1371676E-02[-0.376E-01, 0.403E-01]  d Ewald  = 0.1361702E-02 0.997E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.950140  see above
  kinetic energy EKIN   =         9.833408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.52 K)
  nose potential ES     =       -10.251645
  nose kinetic   EPS    =         0.012731
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355646 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.5749
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6398.20 KBytes
  max/ min on nodes  :        802.15        798.44

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9829: real time    6.4114


--------------------------------------- Iteration   3579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5401: real time    1.5403
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7146: real time    1.7533

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1854173E-01  (-0.1058349E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0607574 magnetization 

  free energy =  -0.460931598113E+03  energy without entropy=  -0.460682308824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1094
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0596: real time    1.0599
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2462: real time    1.2636

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7745720E-05  (-0.7718289E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0607438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5949
  0.5949

  free energy =  -0.460931605859E+03  energy without entropy=  -0.460682313278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1152
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8944: real time    0.8946
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0146: real time    1.0376

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5874517E-07  (-0.1341941E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0607438 magnetization 

  free energy =  -0.460931605918E+03  energy without entropy=  -0.460682313827E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2183: real time    0.2183
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.36167  -627.71302  -626.24917    -1.38561     0.61529    -3.26843
  Hartree     6.27371     4.34350     4.99701    -0.63031     0.58063    -0.32159
  E(xc)    -439.49282  -439.54791  -439.47004     0.03317    -0.01471     0.00669
  Local      19.03472    23.78244    22.82320     2.18117    -1.58954     0.82164
  n-local   376.61328   376.61328   376.61328     0.00000     0.00000     0.00000
  augment    17.14544    17.14544    17.14544     0.00000     0.00000     0.00000
  Kinetic   620.48829   623.24761   620.36396    -0.60987     0.61509     0.12911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.78947     9.95986     8.31220    -0.41145     0.20677    -2.63257
  in kB       2.13189     3.12739     2.61003    -0.12919     0.06492    -0.82663
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.69 kB
  Total+kin.     4.430       5.128       4.509      -0.124       0.139      -0.725


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93160592 eV

  energy  without entropy=     -460.68231383  energy(sigma->0) =     -460.80695987
 
 d Force =-0.1853510E-01[-0.373E-01, 0.249E-03]  d Energy =-0.1853398E-01-0.113E-05
 d Force =-0.4651936E-03[-0.396E-01, 0.387E-01]  d Ewald  =-0.4737319E-03 0.854E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.931606  see above
  kinetic energy EKIN   =         9.891822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.33 K)
  nose potential ES     =       -10.327330
  nose kinetic   EPS    =         0.011118
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355996 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5764
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        802.19        798.16

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9731: real time    6.3590


--------------------------------------- Iteration   3580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1210
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5479: real time    1.5481
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7230: real time    1.7651

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2025024E-01  (-0.9992891E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0608530 magnetization 

  free energy =  -0.460911355614E+03  energy without entropy=  -0.460662274151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0836: real time    1.0838
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2723: real time    1.2939

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6277841E-05  (-0.6244388E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0608443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6872
  0.6872

  free energy =  -0.460911361892E+03  energy without entropy=  -0.460662278632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9750: real time    0.9752
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1031: real time    1.1221

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4010280E-07  (-0.1102461E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0608443 magnetization 

  free energy =  -0.460911361932E+03  energy without entropy=  -0.460662278756E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.46059  -627.73576  -626.12487    -1.33811     0.52873    -3.33356
  Hartree     6.23642     4.32997     5.03048    -0.62726     0.58284    -0.29632
  E(xc)    -439.50124  -439.55449  -439.47130     0.03401    -0.01422     0.00506
  Local      19.11449    23.77121    22.75792     2.21489    -1.59639     0.73347
  n-local   376.64637   376.64637   376.64637     0.00000     0.00000     0.00000
  augment    17.14622    17.14622    17.14622     0.00000     0.00000     0.00000
  Kinetic   620.51631   623.20901   620.40526    -0.61061     0.59735     0.16518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.78648     9.90103     8.47858    -0.32708     0.09830    -2.72618
  in kB       2.13095     3.10892     2.66227    -0.10270     0.03087    -0.85602
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.71 kB
  Total+kin.     4.434       5.131       4.569      -0.106       0.105      -0.754


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91136193 eV

  energy  without entropy=     -460.66227876  energy(sigma->0) =     -460.78682034
 
 d Force =-0.2024441E-01[-0.391E-01,-0.140E-02]  d Energy =-0.2024399E-01-0.421E-06
 d Force =-0.2614449E-02[-0.420E-01, 0.368E-01]  d Ewald  =-0.2621771E-02 0.732E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.911362  see above
  kinetic energy EKIN   =         9.943019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.92 K)
  nose potential ES     =       -10.397190
  nose kinetic   EPS    =         0.009233
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356300 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3809: real time    0.5842
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        803.16        799.06

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0892: real time    6.4839


--------------------------------------- Iteration   3581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1225
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.5168: real time    1.5171
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6927: real time    1.7342

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2205546E-01  (-0.9338248E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609778 magnetization 

  free energy =  -0.460889306436E+03  energy without entropy=  -0.460640372785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1166
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.0729: real time    1.0732
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2643: real time    1.2845

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6472147E-05  (-0.6449436E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262

  free energy =  -0.460889312908E+03  energy without entropy=  -0.460640377693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9185: real time    0.9190
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0442: real time    1.0587

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4029653E-07  (-0.1247975E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0609623 magnetization 

  free energy =  -0.460889312949E+03  energy without entropy=  -0.460640377726E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2956
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.57563  -627.74666  -625.99387    -1.28143     0.45114    -3.38724
  Hartree     6.19106     4.32261     5.06598    -0.62010     0.58396    -0.26994
  E(xc)    -439.51154  -439.56138  -439.47383     0.03466    -0.01380     0.00342
  Local      19.21744    23.74096    22.68123     2.23427    -1.60219     0.64284
  n-local   376.68841   376.68841   376.68841     0.00000     0.00000     0.00000
  augment    17.14714    17.14714    17.14714     0.00000     0.00000     0.00000
  Kinetic   620.55332   623.16172   620.45648    -0.60640     0.57763     0.20101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.79869     9.84130     8.66004    -0.23900    -0.00325    -2.80991
  in kB       2.13479     3.09016     2.71925    -0.07505    -0.00102    -0.88231
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.74 kB
  Total+kin.     4.440       5.132       4.634      -0.086       0.073      -0.780


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88931295 eV

  energy  without entropy=     -460.64037773  energy(sigma->0) =     -460.76484534
 
 d Force =-0.2208279E-01[-0.410E-01,-0.315E-02]  d Energy =-0.2204898E-01-0.338E-04
 d Force =-0.5062355E-02[-0.447E-01, 0.345E-01]  d Ewald  =-0.5067761E-02 0.541E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.889313  see above
  kinetic energy EKIN   =         9.985457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.24 K)
  nose potential ES     =       -10.459964
  nose kinetic   EPS    =         0.007236
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356584 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3801: real time    0.6414
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.09        798.75

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9884: real time    6.4420


--------------------------------------- Iteration   3582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1218
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5512: real time    1.5514
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7261: real time    1.7677

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2414148E-01  (-0.9852382E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0611135 magnetization 

  free energy =  -0.460865171432E+03  energy without entropy=  -0.460616343641E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0724: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2604: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8685440E-05  (-0.8655016E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0611098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.7346

  free energy =  -0.460865180117E+03  energy without entropy=  -0.460616351375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1117
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8948: real time    0.8950
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0198: real time    1.0358

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.8359439E-07  (-0.1464415E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0611098 magnetization 

  free energy =  -0.460865180201E+03  energy without entropy=  -0.460616351866E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.70618  -627.74614  -625.85607    -1.21555     0.38324    -3.42964
  Hartree     6.13651     4.32070     5.10464    -0.60870     0.58388    -0.24269
  E(xc)    -439.52302  -439.56813  -439.47804     0.03514    -0.01344     0.00180
  Local      19.34433    23.69241    22.59216     2.23867    -1.60681     0.55043
  n-local   376.72863   376.72863   376.72863     0.00000     0.00000     0.00000
  augment    17.14832    17.14832    17.14832     0.00000     0.00000     0.00000
  Kinetic   620.59839   623.10871   620.51641    -0.59758     0.55621     0.23653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.81549     9.77300     8.84454    -0.14802    -0.09692    -2.88357
  in kB       2.14006     3.06872     2.77718    -0.04648    -0.03043    -0.90544
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.76 kB
  Total+kin.     4.442       5.130       4.699      -0.066       0.044      -0.803


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86518020 eV

  energy  without entropy=     -460.61635187  energy(sigma->0) =     -460.74076603
 
 d Force =-0.2413442E-01[-0.432E-01,-0.506E-02]  d Energy =-0.2413275E-01-0.167E-05
 d Force =-0.7756186E-02[-0.475E-01, 0.320E-01]  d Ewald  =-0.7760282E-02 0.410E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2140


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.865180  see above
  kinetic energy EKIN   =        10.017724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.25 K)
  nose potential ES     =       -10.514605
  nose kinetic   EPS    =         0.005286
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356775 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3807: real time    0.6431
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6402.27 KBytes
  max/ min on nodes  :        803.71        798.59

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0005: real time    6.4644


--------------------------------------- Iteration   3583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.6061: real time    1.6065
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7812: real time    1.8208

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2633236E-01  (-0.1012408E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0612918 magnetization 

  free energy =  -0.460838847760E+03  energy without entropy=  -0.460590101428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0888: real time    0.1094
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0497: real time    1.0501
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2306: real time    1.2530

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9396889E-05  (-0.9389474E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0612861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7120
  0.7120

  free energy =  -0.460838857156E+03  energy without entropy=  -0.460590109980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1197
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9755: real time    0.9758
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1015: real time    1.1248

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8571396E-07  (-0.1578691E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0612861 magnetization 

  free energy =  -0.460838857242E+03  energy without entropy=  -0.460590110288E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.85150  -627.73482  -625.71140    -1.14055     0.32565    -3.46101
  Hartree     6.07482     4.32490     5.14482    -0.59302     0.58255    -0.21476
  E(xc)    -439.53478  -439.57448  -439.48426     0.03542    -0.01311     0.00017
  Local      19.49227    23.62516    22.49251     2.22754    -1.61029     0.45682
  n-local   376.77427   376.77427   376.77427     0.00000     0.00000     0.00000
  augment    17.14971    17.14971    17.14971     0.00000     0.00000     0.00000
  Kinetic   620.65048   623.05222   620.58410    -0.58421     0.53338     0.27175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.84379     9.70547     9.03825    -0.05481    -0.18182    -2.94703
  in kB       2.14895     3.04751     2.83801    -0.01721    -0.05709    -0.92536
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.78 kB
  Total+kin.     4.444       5.128       4.765      -0.045       0.017      -0.824


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83885724 eV

  energy  without entropy=     -460.59011029  energy(sigma->0) =     -460.71448377
 
 d Force =-0.2633917E-01[-0.454E-01,-0.726E-02]  d Energy =-0.2632296E-01-0.162E-04
 d Force =-0.1067787E-01[-0.506E-01, 0.293E-01]  d Ewald  =-0.1068021E-01 0.234E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.838857  see above
  kinetic energy EKIN   =        10.038734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.90 K)
  nose potential ES     =       -10.560316
  nose kinetic   EPS    =         0.003527
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356912 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3803: real time    0.5983
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        803.63        798.09

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0904: real time    6.5137


--------------------------------------- Iteration   3584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1192
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5267: real time    1.5270
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7022: real time    1.7405

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2872346E-01  (-0.9395671E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614982 magnetization 

  free energy =  -0.460810133693E+03  energy without entropy=  -0.460561453727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2609: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6544197E-05  (-0.6500491E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6511
  0.6511

  free energy =  -0.460810140238E+03  energy without entropy=  -0.460561461990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1124
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9730: real time    0.9733
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.0983: real time    1.1169

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4387539E-07  (-0.1193004E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0614943 magnetization 

  free energy =  -0.460810140281E+03  energy without entropy=  -0.460561461641E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.01070  -627.71342  -625.55985    -1.05666     0.27891    -3.48174
  Hartree     6.00497     4.33396     5.18798    -0.57309     0.57992    -0.18640
  E(xc)    -439.54599  -439.58040  -439.49250     0.03546    -0.01283    -0.00143
  Local      19.66142    23.54108    22.38102     2.20076    -1.61253     0.36274
  n-local   376.82412   376.82412   376.82412     0.00000     0.00000     0.00000
  augment    17.15138    17.15138    17.15138     0.00000     0.00000     0.00000
  Kinetic   620.70858   622.99489   620.65838    -0.56696     0.50948     0.30660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.88228     9.64011     9.23904     0.03951    -0.25706    -3.00023
  in kB       2.16103     3.02699     2.90105     0.01241    -0.08072    -0.94207
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.80 kB
  Total+kin.     4.445       5.124       4.832      -0.023      -0.007      -0.842


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81014028 eV

  energy  without entropy=     -460.56146164  energy(sigma->0) =     -460.68580096
 
 d Force =-0.2869558E-01[-0.479E-01,-0.948E-02]  d Energy =-0.2871696E-01 0.214E-04
 d Force =-0.1374129E-01[-0.538E-01, 0.263E-01]  d Ewald  =-0.1374230E-01 0.102E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2090


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.810140  see above
  kinetic energy EKIN   =        10.047709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.18 K)
  nose potential ES     =       -10.596579
  nose kinetic   EPS    =         0.002074
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356935 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3806: real time    0.5753
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        803.55        797.93

    ORTHCH:  cpu time    0.1013: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0593: real time    6.4367


--------------------------------------- Iteration   3585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1172
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5083: real time    1.5087
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6834: real time    1.7205

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3123244E-01  (-0.9124710E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0617362 magnetization 

  free energy =  -0.460778907793E+03  energy without entropy=  -0.460530291654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1126
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0616: real time    1.0619
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2426: real time    1.2677

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6089638E-05  (-0.6073206E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0617308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738

  free energy =  -0.460778913883E+03  energy without entropy=  -0.460530299081E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9008: real time    0.9016
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0279: real time    1.0443

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5684615E-07  (-0.1173418E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0617308 magnetization 

  free energy =  -0.460778913939E+03  energy without entropy=  -0.460530299062E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1246: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18278  -627.68285  -625.40150    -0.96423     0.24338    -3.49228
  Hartree     5.92927     4.34825     5.23211    -0.54902     0.57604    -0.15781
  E(xc)    -439.55620  -439.58603  -439.50262     0.03519    -0.01259    -0.00300
  Local      19.84832    23.44062    22.26001     2.15826    -1.61360     0.26875
  n-local   376.87920   376.87920   376.87920     0.00000     0.00000     0.00000
  augment    17.15331    17.15331    17.15331     0.00000     0.00000     0.00000
  Kinetic   620.77134   622.93856   620.73858    -0.54605     0.48482     0.34121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.93097     9.57958     9.44760     0.13416    -0.32195    -3.04312
  in kB       2.17632     3.00798     2.96654     0.04213    -0.10109    -0.95554
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.82 kB
  Total+kin.     4.445       5.120       4.900      -0.001      -0.029      -0.857


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77891394 eV

  energy  without entropy=     -460.53029906  energy(sigma->0) =     -460.65460650
 
 d Force =-0.3123062E-01[-0.505E-01,-0.120E-01]  d Energy =-0.3122634E-01-0.428E-05
 d Force =-0.1684933E-01[-0.570E-01, 0.233E-01]  d Ewald  =-0.1684890E-01-0.430E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1979


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.778914  see above
  kinetic energy EKIN   =        10.044180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.07 K)
  nose potential ES     =       -10.623172
  nose kinetic   EPS    =         0.000998
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356908 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3807: real time    0.5547
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.38 KBytes
  max/ min on nodes  :        803.36        798.24

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9460: real time    6.2980


--------------------------------------- Iteration   3586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1188
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.6072: real time    1.6075
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7827: real time    1.8218

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3384998E-01  (-0.1019109E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0619964 magnetization 

  free energy =  -0.460745063903E+03  energy without entropy=  -0.460496511915E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2837

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1231988E-04  (-0.1225359E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0619951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6138
  0.6138

  free energy =  -0.460745076223E+03  energy without entropy=  -0.460496527024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1148
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9997: real time    0.9999
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1266: real time    1.1438

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.7538392E-07  (-0.2229410E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0619951 magnetization 

  free energy =  -0.460745076298E+03  energy without entropy=  -0.460496525721E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -626.36661  -627.64410  -625.23653    -0.86376     0.21936    -3.49316
  Hartree     5.84678     4.36677     5.27838    -0.52089     0.57078    -0.12912
  E(xc)    -439.56545  -439.59171  -439.51434     0.03463    -0.01237    -0.00453
  Local      20.05298    23.32581    22.12858     2.10026    -1.61328     0.17543
  n-local   376.93766   376.93766   376.93766     0.00000     0.00000     0.00000
  augment    17.15549    17.15549    17.15549     0.00000     0.00000     0.00000
  Kinetic   620.83720   622.88548   620.82386    -0.52222     0.45988     0.37550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.98655     9.52391     9.66161     0.22804    -0.37564    -3.07590
  in kB       2.19377     2.99050     3.03374     0.07160    -0.11795    -0.96583
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.84 kB
  Total+kin.     4.442       5.116       4.967       0.021      -0.048      -0.869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74507630 eV

  energy  without entropy=     -460.49652572  energy(sigma->0) =     -460.62080101
 
 d Force =-0.3380217E-01[-0.531E-01,-0.145E-01]  d Energy =-0.3383764E-01 0.355E-04
 d Force =-0.1989480E-01[-0.601E-01, 0.203E-01]  d Ewald  =-0.1989309E-01-0.171E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.745076  see above
  kinetic energy EKIN   =        10.028174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.57 K)
  nose potential ES     =       -10.640184
  nose kinetic   EPS    =         0.000324
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356763 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3795: real time    0.6302
    FEWALD:  cpu time    0.0236: real time    0.0239

 real space projection operators:
  total allocation   :       6402.07 KBytes
  max/ min on nodes  :        803.09        798.28

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1740: real time    6.5989


--------------------------------------- Iteration   3587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6125: real time    1.6155
       DOS:  cpu time    0.0024: real time    0.0096
    CHARGE:  cpu time    0.0578: real time    0.0639
    MIXING:  cpu time    0.0041: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    1.7873: real time    1.8893

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.3641907E-01  (-0.1003076E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622758 magnetization 

  free energy =  -0.460708657148E+03  energy without entropy=  -0.460460171349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1687
    SETDIJ:  cpu time    0.0263: real time    0.0307
     EDDAV:  cpu time    1.0607: real time    1.0646
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2333: real time    1.2880

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1095560E-04  (-0.1094882E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7215
  0.7215

  free energy =  -0.460708668104E+03  energy without entropy=  -0.460460181835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1109
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0067: real time    1.0070
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1230: real time    1.1466

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.9665064E-07  (-0.1737739E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0622747 magnetization 

  free energy =  -0.460708668200E+03  energy without entropy=  -0.460460182622E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.56100  -627.59829  -625.06518    -0.75588     0.20699    -3.48500
  Hartree     5.75987     4.38940     5.32494    -0.48907     0.56403    -0.10064
  E(xc)    -439.57420  -439.59780  -439.52741     0.03381    -0.01216    -0.00607
  Local      20.27179    23.19802    21.98896     2.02728    -1.61140     0.08346
  n-local   377.00085   377.00085   377.00085     0.00000     0.00000     0.00000
  augment    17.15779    17.15779    17.15779     0.00000     0.00000     0.00000
  Kinetic   620.90478   622.83687   620.91367    -0.49593     0.43498     0.40956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.04839     9.47535     9.88212     0.32022    -0.41757    -3.09869
  in kB       2.21319     2.97525     3.10298     0.10055    -0.13112    -0.97299
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.86 kB
  Total+kin.     4.438       5.112       5.036       0.043      -0.063      -0.878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70866820 eV

  energy  without entropy=     -460.46018262  energy(sigma->0) =     -460.58442541
 
 d Force =-0.3641588E-01[-0.557E-01,-0.171E-01]  d Energy =-0.3640810E-01-0.779E-05
 d Force =-0.2275808E-01[-0.629E-01, 0.174E-01]  d Ewald  =-0.2275552E-01-0.256E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.708668  see above
  kinetic energy EKIN   =        10.000065
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.70 K)
  nose potential ES     =       -10.648008
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356585 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3756: real time    0.5763
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        802.81        798.40

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1388: real time    6.7003


--------------------------------------- Iteration   3588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1255
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6049: real time    1.6051
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7793: real time    1.8245

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3905953E-01  (-0.1027712E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0625654 magnetization 

  free energy =  -0.460669608575E+03  energy without entropy=  -0.460421187950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1136
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0567: real time    1.0570
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2431: real time    1.2642

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1266193E-04  (-0.1259505E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0625766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092

  free energy =  -0.460669621237E+03  energy without entropy=  -0.460421201409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1121
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0074: real time    1.0076
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1312: real time    1.1481

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.7685776E-07  (-0.2173075E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0625766 magnetization 

  free energy =  -0.460669621314E+03  energy without entropy=  -0.460421200879E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.76468  -627.54664  -624.88786    -0.64136     0.20630    -3.46844
  Hartree     5.66775     4.41511     5.37282    -0.45379     0.55580    -0.07260
  E(xc)    -439.58295  -439.60463  -439.54160     0.03277    -0.01199    -0.00760
  Local      20.50439    23.05971    21.84055     1.94002    -1.60786    -0.00641
  n-local   377.06754   377.06754   377.06754     0.00000     0.00000     0.00000
  augment    17.16025    17.16025    17.16025     0.00000     0.00000     0.00000
  Kinetic   620.97287   622.79426   621.00749    -0.46791     0.41060     0.44328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.11368     9.43411    10.10770     0.40973    -0.44715    -3.11177
  in kB       2.23369     2.96231     3.17381     0.12865    -0.14041    -0.97710
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.88 kB
  Total+kin.     4.430       5.107       5.104       0.065      -0.075      -0.885


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66962131 eV

  energy  without entropy=     -460.42120088  energy(sigma->0) =     -460.54541110
 
 d Force =-0.3905130E-01[-0.584E-01,-0.197E-01]  d Energy =-0.3904689E-01-0.441E-05
 d Force =-0.2530309E-01[-0.654E-01, 0.148E-01]  d Ewald  =-0.2529958E-01-0.351E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2169


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.669621  see above
  kinetic energy EKIN   =         9.960588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.47 K)
  nose potential ES     =       -10.647338
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356330 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3760: real time    0.5683
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.86 KBytes
  max/ min on nodes  :        803.24        798.28

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1326: real time    6.5332


--------------------------------------- Iteration   3589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5744: real time    1.5747
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7497: real time    1.7904

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4157452E-01  (-0.9478827E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0628956 magnetization 

  free energy =  -0.460628046716E+03  energy without entropy=  -0.460379687161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1118
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0615: real time    1.0617
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1107427E-04  (-0.1108388E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0628980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7375
  0.7375

  free energy =  -0.460628057790E+03  energy without entropy=  -0.460379697739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0114: real time    1.0117
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1368: real time    1.1526

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1164713E-06  (-0.1960857E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0628980 magnetization 

  free energy =  -0.460628057906E+03  energy without entropy=  -0.460379699097E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0644: real time    0.0644
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2957: real time    0.2961
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.97632  -627.49039  -624.70508    -0.52108     0.21720    -3.44418
  Hartree     5.57299     4.44384     5.41998    -0.41526     0.54600    -0.04522
  E(xc)    -439.59210  -439.61249  -439.55678     0.03149    -0.01187    -0.00914
  Local      20.74682    22.91262    21.68601     1.83906    -1.60247    -0.09366
  n-local   377.13755   377.13755   377.13755     0.00000     0.00000     0.00000
  augment    17.16284    17.16284    17.16284     0.00000     0.00000     0.00000
  Kinetic   621.04010   622.75837   621.10486    -0.43859     0.38706     0.47681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.18039     9.40084    10.33788     0.49564    -0.46407    -3.11539
  in kB       2.25464     2.95186     3.24609     0.15563    -0.14572    -0.97823
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.90 kB
  Total+kin.     4.421       5.103       5.173       0.087      -0.084      -0.889


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62805791 eV

  energy  without entropy=     -460.37969910  energy(sigma->0) =     -460.50387850
 
 d Force =-0.4157821E-01[-0.609E-01,-0.223E-01]  d Energy =-0.4156341E-01-0.148E-04
 d Force =-0.2739041E-01[-0.674E-01, 0.126E-01]  d Ewald  =-0.2738649E-01-0.392E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.628058  see above
  kinetic energy EKIN   =         9.910915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.93 K)
  nose potential ES     =       -10.639149
  nose kinetic   EPS    =         0.000270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356022 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5695
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        803.55        797.62

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.1135: real time    6.5121


--------------------------------------- Iteration   3590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1248
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6150: real time    1.6153
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7896: real time    1.8341

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4390524E-01  (-0.9476855E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632292 magnetization 

  free energy =  -0.460584152549E+03  energy without entropy=  -0.460335840511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1122
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0608: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2368: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9421541E-05  (-0.9394074E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247

  free energy =  -0.460584161971E+03  energy without entropy=  -0.460335853880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0746: real time    1.0748
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2021: real time    1.2181

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6955725E-07  (-0.1712722E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0632322 magnetization 

  free energy =  -0.460584162040E+03  energy without entropy=  -0.460335852280E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.19454  -627.43091  -624.51747    -0.39603     0.23948    -3.41292
  Hartree     5.47452     4.47386     5.46789    -0.37382     0.53474    -0.01851
  E(xc)    -439.60180  -439.62153  -439.57288     0.03005    -0.01188    -0.01066
  Local      20.99877    22.76040    21.52443     1.72552    -1.59514    -0.17788
  n-local   377.20411   377.20411   377.20411     0.00000     0.00000     0.00000
  augment    17.16554    17.16554    17.16554     0.00000     0.00000     0.00000
  Kinetic   621.10584   622.72968   621.20498    -0.40885     0.36480     0.51002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.24094     9.36965    10.56510     0.57687    -0.46801    -3.10996
  in kB       2.27365     2.94207     3.31744     0.18114    -0.14695    -0.97653
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.91 kB
  Total+kin.     4.406       5.097       5.239       0.108      -0.089      -0.891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58416204 eV

  energy  without entropy=     -460.33585228  energy(sigma->0) =     -460.46000716
 
 d Force =-0.4390835E-01[-0.631E-01,-0.247E-01]  d Energy =-0.4389587E-01-0.125E-04
 d Force =-0.2888383E-01[-0.687E-01, 0.109E-01]  d Ewald  =-0.2887942E-01-0.441E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.584162  see above
  kinetic energy EKIN   =         9.852571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.11 K)
  nose potential ES     =       -10.624664
  nose kinetic   EPS    =         0.000600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355655 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3804: real time    0.5969
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6393.79 KBytes
  max/ min on nodes  :        802.93        797.27

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.2146: real time    6.6416


--------------------------------------- Iteration   3591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1250
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.3812: real time    1.3814
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.5564: real time    1.6004

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.4592917E-01  (-0.8766763E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635706 magnetization 

  free energy =  -0.460538232797E+03  energy without entropy=  -0.460289952368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1272
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0847: real time    1.0851
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2791: real time    1.3060

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3708390E-05  (-0.3689342E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7373
  0.7373

  free energy =  -0.460538236506E+03  energy without entropy=  -0.460289957160E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8313: real time    0.8315
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9463: real time    0.9736

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1805802E-08  (-0.7611672E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635726 magnetization 

  free energy =  -0.460538236504E+03  energy without entropy=  -0.460289957934E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.41796  -627.36953  -624.32579    -0.26731     0.27280    -3.37536
  Hartree     5.37511     4.50548     5.51402    -0.32999     0.52195     0.00725
  E(xc)    -439.61197  -439.63185  -439.58983     0.02846    -0.01204    -0.01215
  Local      21.25587    22.60460    21.35924     1.60054    -1.58559    -0.25852
  n-local   377.27353   377.27353   377.27353     0.00000     0.00000     0.00000
  augment    17.16831    17.16831    17.16831     0.00000     0.00000     0.00000
  Kinetic   621.16917   622.70825   621.30731    -0.37899     0.34398     0.54304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.30057     9.34729    10.79530     0.65270    -0.45890    -3.09573
  in kB       2.29237     2.93505     3.38972     0.20495    -0.14409    -0.97206
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.93 kB
  Total+kin.     4.390       5.092       5.306       0.129      -0.090      -0.890


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53823650 eV

  energy  without entropy=     -460.28995793  energy(sigma->0) =     -460.41409722
 
 d Force =-0.4594740E-01[-0.651E-01,-0.268E-01]  d Energy =-0.4592554E-01-0.219E-04
 d Force =-0.2963356E-01[-0.692E-01, 0.995E-02]  d Ewald  =-0.2962926E-01-0.430E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2191


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.538237  see above
  kinetic energy EKIN   =         9.787387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.09 K)
  nose potential ES     =       -10.605324
  nose kinetic   EPS    =         0.000922
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355251 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3766: real time    0.5428
    FEWALD:  cpu time    0.0231: real time    0.0235

 real space projection operators:
  total allocation   :       6393.67 KBytes
  max/ min on nodes  :        802.42        796.37

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.7605: real time    6.1448


--------------------------------------- Iteration   3592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1375
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5759: real time    1.5764
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7508: real time    1.8114

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4762740E-01  (-0.9213355E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0639138 magnetization 

  free energy =  -0.460490609104E+03  energy without entropy=  -0.460242334031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0581: real time    1.0583
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    1.2325: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8230894E-05  (-0.8183066E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0639193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558

  free energy =  -0.460490617335E+03  energy without entropy=  -0.460242344281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1089
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9407: real time    0.9409
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0500: real time    1.0765

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.6227310E-08  (-0.1510924E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0639193 magnetization 

  free energy =  -0.460490617341E+03  energy without entropy=  -0.460242342448E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.64517  -627.30764  -624.13098    -0.13607     0.31676    -3.33219
  Hartree     5.27388     4.53709     5.55968    -0.28421     0.50765     0.03190
  E(xc)    -439.62253  -439.64345  -439.60748     0.02676    -0.01236    -0.01356
  Local      21.51770    22.44884    21.18998     1.46552    -1.57367    -0.33502
  n-local   377.35304   377.35304   377.35304     0.00000     0.00000     0.00000
  augment    17.17114    17.17114    17.17114     0.00000     0.00000     0.00000
  Kinetic   621.22957   622.69391   621.41128    -0.34972     0.32500     0.57562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36614     9.34144    11.03516     0.72228    -0.43662    -3.07325
  in kB       2.31296     2.93321     3.46504     0.22680    -0.13710    -0.96500
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.95 kB
  Total+kin.     4.374       5.090       5.375       0.149      -0.088      -0.888


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49061734 eV

  energy  without entropy=     -460.24234245  energy(sigma->0) =     -460.36647989
 
 d Force =-0.4760354E-01[-0.666E-01,-0.286E-01]  d Energy =-0.4761916E-01 0.156E-04
 d Force =-0.2950354E-01[-0.688E-01, 0.983E-02]  d Ewald  =-0.2949918E-01-0.435E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2222


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.490617  see above
  kinetic energy EKIN   =         9.717433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.92 K)
  nose potential ES     =       -10.582737
  nose kinetic   EPS    =         0.001144
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354777 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3794: real time    0.5843
    FEWALD:  cpu time    0.0239: real time    0.0246

 real space projection operators:
  total allocation   :       6395.35 KBytes
  max/ min on nodes  :        802.89        796.41

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0268: real time    6.4861


--------------------------------------- Iteration   3593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1221
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5948: real time    1.5950
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7700: real time    1.8133

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4884388E-01  (-0.8091859E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642623 magnetization 

  free energy =  -0.460441773459E+03  energy without entropy=  -0.460193471229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0746: real time    1.0748
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2814

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7445628E-05  (-0.7441473E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.460441780905E+03  energy without entropy=  -0.460193475065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1187
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.9975: real time    0.9977
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1252: real time    1.1455

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.3636114E-07  (-0.1307298E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0642678 magnetization 

  free energy =  -0.460441780941E+03  energy without entropy=  -0.460193477445E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.87480  -627.24657  -623.93405    -0.00355     0.37081    -3.28407
  Hartree     5.17309     4.56877     5.60293    -0.23691     0.49170     0.05535
  E(xc)    -439.63348  -439.65623  -439.62568     0.02498    -0.01280    -0.01492
  Local      21.78060    22.29499    21.01956     1.32172    -1.55895    -0.40710
  n-local   377.43687   377.43687   377.43687     0.00000     0.00000     0.00000
  augment    17.17397    17.17397    17.17397     0.00000     0.00000     0.00000
  Kinetic   621.28639   622.68644   621.51612    -0.32121     0.30804     0.60771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43116     9.34675    11.27822     0.78504    -0.40118    -3.04303
  in kB       2.33338     2.93487     3.54135     0.24650    -0.12597    -0.95551
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.96 kB
  Total+kin.     4.357       5.091       5.445       0.168      -0.082      -0.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44178094 eV

  energy  without entropy=     -460.19347744  energy(sigma->0) =     -460.31762919
 
 d Force =-0.4884071E-01[-0.677E-01,-0.299E-01]  d Energy =-0.4883640E-01-0.431E-05
 d Force =-0.2837787E-01[-0.674E-01, 0.107E-01]  d Ewald  =-0.2837383E-01-0.405E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.441781  see above
  kinetic energy EKIN   =         9.644899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.66 K)
  nose potential ES     =       -10.558629
  nose kinetic   EPS    =         0.001206
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354305 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3802: real time    0.5682
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6395.16 KBytes
  max/ min on nodes  :        803.16        796.13

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1475: real time    6.5240


--------------------------------------- Iteration   3594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1211
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.4995: real time    1.4997
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6743: real time    1.7152

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.4956487E-01  (-0.7103132E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0646088 magnetization 

  free energy =  -0.460392216037E+03  energy without entropy=  -0.460143840729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0633: real time    1.0635
       DOS:  cpu time    0.0026: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2529: real time    1.2718

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5161402E-05  (-0.5139212E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0646198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.460392221198E+03  energy without entropy=  -0.460143848986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8693: real time    0.8695
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9924: real time    1.0113

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.1035914E-08  (-0.1090695E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0646198 magnetization 

  free energy =  -0.460392221197E+03  energy without entropy=  -0.460143847340E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.10546  -627.18763  -623.73616     0.12900     0.43433    -3.23160
  Hartree     5.07205     4.59916     5.64458    -0.18864     0.47416     0.07748
  E(xc)    -439.64486  -439.66986  -439.64421     0.02315    -0.01330    -0.01624
  Local      22.04396    22.14641    20.84816     1.17083    -1.54131    -0.47438
  n-local   377.51752   377.51752   377.51752     0.00000     0.00000     0.00000
  augment    17.17682    17.17682    17.17682     0.00000     0.00000     0.00000
  Kinetic   621.33938   622.68551   621.62102    -0.29403     0.29341     0.63905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48792     9.35643    11.51625     0.84031    -0.35271    -3.00568
  in kB       2.35120     2.93791     3.61610     0.26386    -0.11075    -0.94378
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.98 kB
  Total+kin.     4.337       5.091       5.514       0.186      -0.073      -0.876


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39222120 eV

  energy  without entropy=     -460.14384734  energy(sigma->0) =     -460.26803427
 
 d Force =-0.4957833E-01[-0.683E-01,-0.308E-01]  d Energy =-0.4955974E-01-0.186E-04
 d Force =-0.2616961E-01[-0.649E-01, 0.126E-01]  d Ewald  =-0.2616596E-01-0.365E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2099


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.392221  see above
  kinetic energy EKIN   =         9.572078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.40 K)
  nose potential ES     =       -10.534790
  nose kinetic   EPS    =         0.001092
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353841 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3800: real time    0.5641
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6394.18 KBytes
  max/ min on nodes  :        803.20        795.66

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9151: real time    6.2932


--------------------------------------- Iteration   3595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1204
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5690: real time    1.5693
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7442: real time    1.7842

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.4961601E-01  (-0.6848962E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0649636 magnetization 

  free energy =  -0.460342605190E+03  energy without entropy=  -0.460094111825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2619: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5966490E-05  (-0.5963607E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0649683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485

  free energy =  -0.460342611156E+03  energy without entropy=  -0.460094116414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9031: real time    0.9033
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0283: real time    1.0444

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.2037677E-07  (-0.1148915E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0649683 magnetization 

  free energy =  -0.460342611177E+03  energy without entropy=  -0.460094118505E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.33584  -627.13210  -623.53854     0.26026     0.50660    -3.17535
  Hartree     4.97284     4.62811     5.68292    -0.13983     0.45506     0.09813
  E(xc)    -439.65664  -439.68390  -439.66282     0.02122    -0.01385    -0.01751
  Local      22.30440    22.00517    20.67869     1.01429    -1.52048    -0.53649
  n-local   377.59555   377.59555   377.59555     0.00000     0.00000     0.00000
  augment    17.17962    17.17962    17.17962     0.00000     0.00000     0.00000
  Kinetic   621.38793   622.69026   621.72515    -0.26825     0.28107     0.66953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53637     9.37121    11.74908     0.88770    -0.29160    -2.96169
  in kB       2.36642     2.94255     3.68921     0.27874    -0.09156    -0.92997
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      5.00 kB
  Total+kin.     4.316       5.092       5.582       0.202      -0.060      -0.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.34261118 eV

  energy  without entropy=     -460.09411851  energy(sigma->0) =     -460.21836484
 
 d Force =-0.4966112E-01[-0.682E-01,-0.311E-01]  d Energy =-0.4961002E-01-0.511E-04
 d Force =-0.2278398E-01[-0.612E-01, 0.156E-01]  d Ewald  =-0.2278078E-01-0.320E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2116


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.342611  see above
  kinetic energy EKIN   =         9.501378
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.20 K)
  nose potential ES     =       -10.513015
  nose kinetic   EPS    =         0.000828
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353420 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3788: real time    0.5642
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6394.38 KBytes
  max/ min on nodes  :        803.48        795.27

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.0141: real time    6.3974


--------------------------------------- Iteration   3596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5757: real time    1.5760
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7505: real time    1.7915

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4900487E-01  (-0.6741615E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0653024 magnetization 

  free energy =  -0.460293606286E+03  energy without entropy=  -0.460044934736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1146
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0729: real time    1.0731
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6817514E-05  (-0.6789408E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0653118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538

  free energy =  -0.460293613104E+03  energy without entropy=  -0.460044944721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1028: real time    0.1184
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9122: real time    0.9124
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0437: real time    1.0601

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3374453E-07  (-0.1260407E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0653118 magnetization 

  free energy =  -0.460293613137E+03  energy without entropy=  -0.460044942766E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -628.56459  -627.08118  -623.34253     0.38892     0.58682    -3.11581
  Hartree     4.87468     4.65410     5.71896    -0.09105     0.43443     0.11739
  E(xc)    -439.66864  -439.69797  -439.68126     0.01923    -0.01444    -0.01871
  Local      22.56160    21.87460    20.51131     0.85394    -1.49624    -0.59341
  n-local   377.67462   377.67462   377.67462     0.00000     0.00000     0.00000
  augment    17.18238    17.18238    17.18238     0.00000     0.00000     0.00000
  Kinetic   621.43174   622.70028   621.82763    -0.24423     0.27127     0.69886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58030     9.39535    11.97963     0.92681    -0.21816    -2.91168
  in kB       2.38021     2.95014     3.76160     0.29102    -0.06850    -0.91427
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.01 kB
  Total+kin.     4.295       5.096       5.650       0.218      -0.043      -0.857


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.29361314 eV

  energy  without entropy=     -460.04494277  energy(sigma->0) =     -460.16927795
 
 d Force =-0.4903354E-01[-0.674E-01,-0.307E-01]  d Energy =-0.4899804E-01-0.355E-04
 d Force =-0.1817839E-01[-0.563E-01, 0.199E-01]  d Ewald  =-0.1817591E-01-0.248E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2187


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.293613  see above
  kinetic energy EKIN   =         9.435166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.15 K)
  nose potential ES     =       -10.495051
  nose kinetic   EPS    =         0.000487
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353010 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3785: real time    0.5757
    FEWALD:  cpu time    0.0239: real time    0.0245

 real space projection operators:
  total allocation   :       6392.58 KBytes
  max/ min on nodes  :        803.16        795.90

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0965: real time    6.5899


--------------------------------------- Iteration   3597(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5476: real time    1.5478
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7224: real time    1.7617

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4765784E-01  (-0.6465703E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656388 magnetization 

  free energy =  -0.460245955262E+03  energy without entropy=  -0.459997043562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0947: real time    1.0949
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2815: real time    1.3032

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.5787125E-05  (-0.5777594E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.460245961049E+03  energy without entropy=  -0.459997047323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1111
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9282: real time    0.9284
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0528: real time    1.0690

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1526496E-07  (-0.1090334E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656475 magnetization 

  free energy =  -0.460245961064E+03  energy without entropy=  -0.459997049528E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.79046  -627.03598  -623.14953     0.51365     0.67411    -3.05343
  Hartree     4.77955     4.67755     5.75081    -0.04282     0.41230     0.13513
  E(xc)    -439.68052  -439.71191  -439.69934     0.01721    -0.01507    -0.01981
  Local      22.81254    21.75583    20.34920     0.69143    -1.46827    -0.64492
  n-local   377.74621   377.74621   377.74621     0.00000     0.00000     0.00000
  augment    17.18507    17.18507    17.18507     0.00000     0.00000     0.00000
  Kinetic   621.47018   622.71529   621.92725    -0.22189     0.26382     0.72689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61107     9.42057    12.19817     0.95758    -0.13311    -2.85614
  in kB       2.38987     2.95805     3.83022     0.30068    -0.04180    -0.89683
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      5.03 kB
  Total+kin.     4.271       5.100       5.716       0.233      -0.023      -0.846


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.24596106 eV

  energy  without entropy=     -459.99704953  energy(sigma->0) =     -460.12150530
 
 d Force =-0.4766477E-01[-0.658E-01,-0.296E-01]  d Energy =-0.4765207E-01-0.127E-04
 d Force =-0.1232793E-01[-0.501E-01, 0.254E-01]  d Ewald  =-0.1232638E-01-0.154E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.245961  see above
  kinetic energy EKIN   =         9.375701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.30 K)
  nose potential ES     =       -10.482530
  nose kinetic   EPS    =         0.000172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352618 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.5720
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6390.82 KBytes
  max/ min on nodes  :        803.01        795.86

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0415: real time    6.4267


--------------------------------------- Iteration   3598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5497: real time    1.5500
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7250: real time    1.7679

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.4555486E-01  (-0.6300018E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0659637 magnetization 

  free energy =  -0.460200406186E+03  energy without entropy=  -0.459951180954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0739: real time    1.0741
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5594701E-05  (-0.5585534E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0659706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6145

  free energy =  -0.460200411780E+03  energy without entropy=  -0.459951188728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1156
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8790: real time    0.8792
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0062: real time    1.0244

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1105491E-07  (-0.1088342E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0659706 magnetization 

  free energy =  -0.460200411791E+03  energy without entropy=  -0.459951187285E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.01219  -626.99749  -622.96104     0.63313     0.76748    -2.98857
  Hartree     4.68668     4.69700     5.77937     0.00434     0.38872     0.15129
  E(xc)    -439.69187  -439.72581  -439.71694     0.01522    -0.01573    -0.02078
  Local      23.05699    21.65189    20.19269     0.52861    -1.43634    -0.69087
  n-local   377.81482   377.81482   377.81482     0.00000     0.00000     0.00000
  augment    17.18765    17.18765    17.18765     0.00000     0.00000     0.00000
  Kinetic   621.50297   622.73458   622.02298    -0.20145     0.25876     0.75320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.63356     9.45115    12.40804     0.97985    -0.03712    -2.79573
  in kB       2.39693     2.96765     3.89612     0.30767    -0.01165    -0.87786
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.04 kB
  Total+kin.     4.248       5.106       5.780       0.246       0.000      -0.832


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.20041179 eV

  energy  without entropy=     -459.95118729  energy(sigma->0) =     -460.07579954
 
 d Force =-0.4555455E-01[-0.635E-01,-0.276E-01]  d Energy =-0.4554927E-01-0.528E-05
 d Force =-0.5239313E-02[-0.427E-01, 0.322E-01]  d Ewald  =-0.5238318E-02-0.995E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.200412  see above
  kinetic energy EKIN   =         9.325056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.72 K)
  nose potential ES     =       -10.476921
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352272 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3783: real time    0.5534
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6391.45 KBytes
  max/ min on nodes  :        803.20        794.80

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9811: real time    6.3338


--------------------------------------- Iteration   3599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5117: real time    1.5119
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.6860: real time    1.7233

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.4261618E-01  (-0.6180959E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0662690 magnetization 

  free energy =  -0.460157795602E+03  energy without entropy=  -0.459908183867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0742: real time    1.0745
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2641: real time    1.2848

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5332426E-05  (-0.5350121E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0662659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  0.6689

  free energy =  -0.460157800934E+03  energy without entropy=  -0.459908187243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1171
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8726: real time    0.8730
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0000: real time    1.0186

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2430943E-07  (-0.9712148E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0662659 magnetization 

  free energy =  -0.460157800959E+03  energy without entropy=  -0.459908189319E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0663
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.22862  -626.96664  -622.77851     0.74607     0.86589    -2.92153
  Hartree     4.59772     4.71265     5.80324     0.04994     0.36377     0.16585
  E(xc)    -439.70232  -439.73991  -439.73396     0.01327    -0.01642    -0.02162
  Local      23.29243    21.56380    20.04449     0.36720    -1.40017    -0.73124
  n-local   377.88465   377.88465   377.88465     0.00000     0.00000     0.00000
  augment    17.19001    17.19001    17.19001     0.00000     0.00000     0.00000
  Kinetic   621.52939   622.75787   622.11342    -0.18265     0.25574     0.77751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65176     9.49094    12.61186     0.99383     0.06880    -2.73102
  in kB       2.40265     2.98015     3.96012     0.31206     0.02160    -0.85754
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.06 kB
  Total+kin.     4.226       5.116       5.846       0.258       0.027      -0.818


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.15780096 eV

  energy  without entropy=     -459.90818932  energy(sigma->0) =     -460.03299514
 
 d Force =-0.4265892E-01[-0.603E-01,-0.250E-01]  d Energy =-0.4261083E-01-0.481E-04
 d Force = 0.3053461E-02[-0.341E-01, 0.402E-01]  d Ewald  = 0.3053805E-02-0.344E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2180


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.157801  see above
  kinetic energy EKIN   =         9.285131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.48 K)
  nose potential ES     =       -10.479473
  nose kinetic   EPS    =         0.000106
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352037 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5578
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6391.84 KBytes
  max/ min on nodes  :        803.40        794.41

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9453: real time    6.3147


--------------------------------------- Iteration   3600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5526: real time    1.5529
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7278: real time    1.7698

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3903669E-01  (-0.6461635E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665259 magnetization 

  free energy =  -0.460118764242E+03  energy without entropy=  -0.459868684092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0607: real time    1.0610
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2668

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7448431E-05  (-0.7426915E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6065
  0.6065

  free energy =  -0.460118771691E+03  energy without entropy=  -0.459868694747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9065: real time    0.9067
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0314: real time    1.0460

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4047342E-07  (-0.1326595E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0665360 magnetization 

  free energy =  -0.460118771731E+03  energy without entropy=  -0.459868693027E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0691: real time    0.0691
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.43860  -626.94419  -622.60347     0.85121     0.96819    -2.85254
  Hartree     4.51188     4.72341     5.82323     0.09340     0.33747     0.17884
  E(xc)    -439.71163  -439.75430  -439.75015     0.01136    -0.01712    -0.02232
  Local      23.51888    21.49386    19.90501     0.20918    -1.35948    -0.76605
  n-local   377.94890   377.94890   377.94890     0.00000     0.00000     0.00000
  augment    17.19218    17.19218    17.19218     0.00000     0.00000     0.00000
  Kinetic   621.54930   622.78480   622.19750    -0.16551     0.25473     0.79940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65943     9.53317    12.80172     0.99965     0.18380    -2.66267
  in kB       2.40506     2.99341     4.01973     0.31389     0.05771    -0.83608
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.08 kB
  Total+kin.     4.205       5.127       5.909       0.268       0.056      -0.803


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.11877173 eV

  energy  without entropy=     -459.86869303  energy(sigma->0) =     -459.99373238
 
 d Force =-0.3902480E-01[-0.566E-01,-0.215E-01]  d Energy =-0.3902923E-01 0.443E-05
 d Force = 0.1247686E-01[-0.244E-01, 0.494E-01]  d Ewald  = 0.1247696E-01-0.984E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2201


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.118772  see above
  kinetic energy EKIN   =         9.257539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.63 K)
  nose potential ES     =       -10.491172
  nose kinetic   EPS    =         0.000579
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351826 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3813: real time    0.6343
    FEWALD:  cpu time    0.0233: real time    0.0237

 real space projection operators:
  total allocation   :       6394.10 KBytes
  max/ min on nodes  :        803.20        795.12

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9970: real time    6.4567


--------------------------------------- Iteration   3601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6107: real time    1.6111
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7861: real time    1.8283

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3466829E-01  (-0.6643025E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0667681 magnetization 

  free energy =  -0.460084103399E+03  energy without entropy=  -0.459833475906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1119
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2488: real time    1.2674

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7604604E-05  (-0.7611859E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0667744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444

  free energy =  -0.460084111004E+03  energy without entropy=  -0.459833480760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9168: real time    0.9170
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0290: real time    1.0594

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4624326E-07  (-0.1318602E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0667744 magnetization 

  free energy =  -0.460084111050E+03  energy without entropy=  -0.459833482712E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.64103  -626.93080  -622.43736     0.94736     1.07317    -2.78181
  Hartree     4.43093     4.72955     5.83771     0.13430     0.30982     0.19028
  E(xc)    -439.71979  -439.76890  -439.76513     0.00948    -0.01780    -0.02289
  Local      23.73397    21.44265    19.77708     0.05629    -1.31386    -0.79542
  n-local   378.01265   378.01265   378.01265     0.00000     0.00000     0.00000
  augment    17.19410    17.19410    17.19410     0.00000     0.00000     0.00000
  Kinetic   621.56206   622.81512   622.27393    -0.14974     0.25533     0.81856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.66139     9.58287    12.98147     0.99769     0.30667    -2.59128
  in kB       2.40567     3.00902     4.07618     0.31327     0.09629    -0.81366
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.10 kB
  Total+kin.     4.187       5.143       5.972       0.278       0.088      -0.786


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.08411105 eV

  energy  without entropy=     -459.83348271  energy(sigma->0) =     -459.95879688
 
 d Force =-0.3466875E-01[-0.520E-01,-0.173E-01]  d Energy =-0.3466068E-01-0.807E-05
 d Force = 0.2292949E-01[-0.137E-01, 0.596E-01]  d Ewald  = 0.2292897E-01 0.514E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.084111  see above
  kinetic energy EKIN   =         9.243609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.19 K)
  nose potential ES     =       -10.512697
  nose kinetic   EPS    =         0.001485
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351714 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.6228
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6392.89 KBytes
  max/ min on nodes  :        802.66        794.38

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0648: real time    6.4964


--------------------------------------- Iteration   3602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5797: real time    1.5801
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7549: real time    1.7931

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2962088E-01  (-0.6780130E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0669731 magnetization 

  free energy =  -0.460054490128E+03  energy without entropy=  -0.459803226270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1155
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0508: real time    1.0513
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2420: real time    1.2606

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7672811E-05  (-0.7676476E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0669782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686

  free energy =  -0.460054497801E+03  energy without entropy=  -0.459803234231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1205
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9214: real time    0.9215
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0535: real time    1.0711

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5669744E-07  (-0.1332777E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0669782 magnetization 

  free energy =  -0.460054497857E+03  energy without entropy=  -0.459803233133E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2943: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.83487  -626.92695  -622.28166     1.03334     1.17953    -2.70945
  Hartree     4.35358     4.73023     5.84795     0.17207     0.28104     0.20012
  E(xc)    -439.72692  -439.78318  -439.77835     0.00757    -0.01845    -0.02333
  Local      23.93860    21.41175    19.66044    -0.08945    -1.26333    -0.81933
  n-local   378.06124   378.06124   378.06124     0.00000     0.00000     0.00000
  augment    17.19573    17.19573    17.19573     0.00000     0.00000     0.00000
  Kinetic   621.56729   622.84843   622.34179    -0.13536     0.25741     0.83457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.64317     9.62577    13.13565     0.98817     0.43621    -2.51741
  in kB       2.39995     3.02249     4.12459     0.31028     0.13697    -0.79047
  external pressure =        3.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.12 kB
  Total+kin.     4.166       5.157       6.030       0.286       0.122      -0.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.05449786 eV

  energy  without entropy=     -459.80323313  energy(sigma->0) =     -459.92886549
 
 d Force =-0.2962172E-01[-0.468E-01,-0.124E-01]  d Energy =-0.2961319E-01-0.853E-05
 d Force = 0.3428358E-01[-0.222E-02, 0.708E-01]  d Ewald  = 0.3428256E-01 0.102E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2047


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.054498  see above
  kinetic energy EKIN   =         9.244360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.22 K)
  nose potential ES     =       -10.544395
  nose kinetic   EPS    =         0.002837
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351696 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5629
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6393.59 KBytes
  max/ min on nodes  :        802.85        794.92

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0423: real time    6.4074


--------------------------------------- Iteration   3603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5707: real time    1.5710
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7451: real time    1.7842

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2396831E-01  (-0.6948682E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0671429 magnetization 

  free energy =  -0.460030529486E+03  energy without entropy=  -0.459778541718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1117
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0722: real time    1.0724
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0577: real time    0.0664
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2856

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8617100E-05  (-0.8617948E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0671468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  0.6415

  free energy =  -0.460030538103E+03  energy without entropy=  -0.459778548014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0191: real time    1.0193
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1462: real time    1.1627

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.5849597E-07  (-0.1569983E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0671468 magnetization 

  free energy =  -0.460030538162E+03  energy without entropy=  -0.459778549515E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.01910  -626.93301  -622.13775     1.10809     1.28591    -2.63555
  Hartree     4.28162     4.72565     5.85243     0.20627     0.25120     0.20831
  E(xc)    -439.73314  -439.79618  -439.78920     0.00565    -0.01907    -0.02365
  Local      24.13054    21.40145    19.55768    -0.22631    -1.20758    -0.83789
  n-local   378.10793   378.10793   378.10793     0.00000     0.00000     0.00000
  augment    17.19709    17.19709    17.19709     0.00000     0.00000     0.00000
  Kinetic   621.56454   622.88442   622.40022    -0.12202     0.26026     0.84715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61797     9.67586    13.27689     0.97167     0.57071    -2.44164
  in kB       2.39204     3.03822     4.16894     0.30511     0.17920    -0.76667
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.14 kB
  Total+kin.     4.148       5.176       6.086       0.293       0.157      -0.751


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.03053816 eV

  energy  without entropy=     -459.77854952  energy(sigma->0) =     -459.90454384
 
 d Force =-0.2398694E-01[-0.411E-01,-0.691E-02]  d Energy =-0.2395970E-01-0.272E-04
 d Force = 0.4638059E-01[ 0.997E-02, 0.828E-01]  d Ewald  = 0.4637955E-01 0.104E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.030538  see above
  kinetic energy EKIN   =         9.260410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.72 K)
  nose potential ES     =       -10.586245
  nose kinetic   EPS    =         0.004580
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351792 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5496
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6394.84 KBytes
  max/ min on nodes  :        802.77        795.16

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.1457: real time    6.5034


--------------------------------------- Iteration   3604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0281
     EDDAV:  cpu time    1.6075: real time    1.6085
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7824: real time    1.8216

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1780349E-01  (-0.6939581E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0672825 magnetization 

  free energy =  -0.460012734616E+03  energy without entropy=  -0.459759931110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0611: real time    1.0613
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8928856E-05  (-0.8944101E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0672867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.460012743545E+03  energy without entropy=  -0.459759941139E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9121: real time    0.9123
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0321: real time    1.0610

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.7599738E-07  (-0.1449524E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0672867 magnetization 

  free energy =  -0.460012743621E+03  energy without entropy=  -0.459759940266E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.19276  -626.94919  -622.00697     1.17061     1.39085    -2.56018
  Hartree     4.21363     4.71557     5.85241     0.23646     0.22045     0.21508
  E(xc)    -439.73848  -439.80680  -439.79720     0.00379    -0.01965    -0.02386
  Local      24.31100    21.41218    19.46848    -0.35246    -1.14664    -0.85152
  n-local   378.14826   378.14826   378.14826     0.00000     0.00000     0.00000
  augment    17.19820    17.19820    17.19820     0.00000     0.00000     0.00000
  Kinetic   621.55364   622.92309   622.44832    -0.10977     0.26383     0.85593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58201     9.72982    13.40002     0.94863     0.70883    -2.36455
  in kB       2.38075     3.05516     4.20760     0.29787     0.22257    -0.74247
  external pressure =        3.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.16 kB
  Total+kin.     4.131       5.198       6.141       0.299       0.194      -0.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.01274362 eV

  energy  without entropy=     -459.75994027  energy(sigma->0) =     -459.88634194
 
 d Force =-0.1779084E-01[-0.348E-01,-0.800E-03]  d Energy =-0.1779454E-01 0.370E-05
 d Force = 0.5905382E-01[ 0.227E-01, 0.954E-01]  d Ewald  = 0.5905240E-01 0.142E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.012744  see above
  kinetic energy EKIN   =         9.292037
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.70 K)
  nose potential ES     =       -10.637851
  nose kinetic   EPS    =         0.006601
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351957 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5492
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6394.80 KBytes
  max/ min on nodes  :        803.01        795.04

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0650: real time    6.4114


--------------------------------------- Iteration   3605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.6176: real time    1.6180
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7924: real time    1.8270

 eigenvalue-minimisations  :   932
 total energy-change (2. order) : 0.1113835E-01  (-0.6547643E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0673997 magnetization 

  free energy =  -0.460001605194E+03  energy without entropy=  -0.459747896633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1136
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2594: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7261230E-05  (-0.7249917E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0673953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.460001612455E+03  energy without entropy=  -0.459747903882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1158
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9035: real time    0.9037
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0314: real time    1.0483

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4479944E-07  (-0.1286329E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0673953 magnetization 

  free energy =  -0.460001612500E+03  energy without entropy=  -0.459747904197E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.35491  -626.97554  -621.89056     1.21999     1.49286    -2.48341
  Hartree     4.15136     4.69997     5.84660     0.26219     0.18887     0.22034
  E(xc)    -439.74288  -439.81412  -439.80217     0.00210    -0.02012    -0.02397
  Local      24.47787    21.44400    19.39510    -0.46621    -1.08037    -0.86028
  n-local   378.17782   378.17782   378.17782     0.00000     0.00000     0.00000
  augment    17.19905    17.19905    17.19905     0.00000     0.00000     0.00000
  Kinetic   621.53443   622.96412   622.48531    -0.09817     0.26738     0.86065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53124     9.78381    13.49966     0.91989     0.84862    -2.28668
  in kB       2.36480     3.07211     4.23889     0.28884     0.26647    -0.71802
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      5.18 kB
  Total+kin.     4.114       5.222       6.191       0.304       0.232      -0.714


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.00161250 eV

  energy  without entropy=     -459.74790420  energy(sigma->0) =     -459.87475835
 
 d Force =-0.1114264E-01[-0.281E-01, 0.578E-02]  d Energy =-0.1113112E-01-0.115E-04
 d Force = 0.7210076E-01[ 0.357E-01, 0.109E+00]  d Ewald  = 0.7209972E-01 0.105E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.001613  see above
  kinetic energy EKIN   =         9.339086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.16 K)
  nose potential ES     =       -10.698434
  nose kinetic   EPS    =         0.008725
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352235 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5682
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        803.28        796.25

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0704: real time    6.4372


--------------------------------------- Iteration   3606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1192
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5963: real time    1.5966
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7723: real time    1.8115

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4132496E-02  (-0.6533237E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0674807 magnetization 

  free energy =  -0.459997479959E+03  energy without entropy=  -0.459742773861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1128
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0838: real time    1.0841
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8550769E-05  (-0.8548513E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0674718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.459997488510E+03  energy without entropy=  -0.459742783882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1150
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9245: real time    0.9246
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0514: real time    1.0686

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.8266534E-07  (-0.1469210E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0674718 magnetization 

  free energy =  -0.459997488592E+03  energy without entropy=  -0.459742783141E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3332: real time    0.3336
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.50466  -627.01199  -621.78967     1.25546     1.59037    -2.40530
  Hartree     4.09336     4.67906     5.83617     0.28303     0.15662     0.22415
  E(xc)    -439.74621  -439.81757  -439.80431     0.00061    -0.02039    -0.02399
  Local      24.63240    21.49656    19.33724    -0.56583    -1.00892    -0.86442
  n-local   378.20594   378.20594   378.20594     0.00000     0.00000     0.00000
  augment    17.19963    17.19963    17.19963     0.00000     0.00000     0.00000
  Kinetic   621.50705   623.00684   622.51063    -0.08728     0.27079     0.86090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47603     9.84697    13.58414     0.88599     0.98847    -2.20866
  in kB       2.34747     3.09194     4.26541     0.27820     0.31038    -0.69352
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.20 kB
  Total+kin.     4.101       5.250       6.239       0.308       0.270      -0.695


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.99748859 eV

  energy  without entropy=     -459.74278314  energy(sigma->0) =     -459.87013587
 
 d Force =-0.4129980E-02[-0.210E-01, 0.128E-01]  d Energy =-0.4123908E-02-0.607E-05
 d Force = 0.8529972E-01[ 0.488E-01, 0.122E+00]  d Ewald  = 0.8529884E-01 0.882E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2150


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -459.997489  see above
  kinetic energy EKIN   =         9.400979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.08 K)
  nose potential ES     =       -10.766831
  nose kinetic   EPS    =         0.010738
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352603 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5841
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        803.16        797.03

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.006
     LOOP+:  cpu time    6.0927: real time    6.4886


--------------------------------------- Iteration   3607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5595: real time    1.5597
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7344: real time    1.7749

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3132698E-02  (-0.6413662E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0675285 magnetization 

  free energy =  -0.460000621208E+03  energy without entropy=  -0.459744828461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0724: real time    1.0728
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8816779E-05  (-0.8814220E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0675131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  0.6590

  free energy =  -0.460000630025E+03  energy without entropy=  -0.459744838229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0924: real time    0.1157
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9954: real time    0.9956
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1163: real time    1.1395

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.6472055E-07  (-0.1548115E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0675131 magnetization 

  free energy =  -0.460000630089E+03  energy without entropy=  -0.459744838130E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -630.64116  -627.05828  -621.70531     1.27633     1.68180    -2.32593
  Hartree     4.04112     4.65255     5.82020     0.29865     0.12386     0.22652
  E(xc)    -439.74837  -439.81713  -439.80419    -0.00069    -0.02042    -0.02394
  Local      24.77277    21.56989    19.29662    -0.64976    -0.93230    -0.86410
  n-local   378.22290   378.22290   378.22290     0.00000     0.00000     0.00000
  augment    17.19991    17.19991    17.19991     0.00000     0.00000     0.00000
  Kinetic   621.47181   623.05080   622.52349    -0.07688     0.27337     0.85646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40749     9.90915    13.64213     0.84764     1.12632    -2.13098
  in kB       2.32595     3.11147     4.28362     0.26616     0.35366    -0.66913
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.22 kB
  Total+kin.     4.089       5.279       6.282       0.312       0.307      -0.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.00063009 eV

  energy  without entropy=     -459.74483813  energy(sigma->0) =     -459.87273411
 
 d Force = 0.3144422E-02[-0.138E-01, 0.200E-01]  d Energy = 0.3141497E-02 0.292E-05
 d Force = 0.9841374E-01[ 0.617E-01, 0.135E+00]  d Ewald  = 0.9841363E-01 0.101E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.000630  see above
  kinetic energy EKIN   =         9.476689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.44 K)
  nose potential ES     =       -10.841517
  nose kinetic   EPS    =         0.012406
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353052 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5461
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6395.78 KBytes
  max/ min on nodes  :        803.28        797.03

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.1142: real time    6.4600


--------------------------------------- Iteration   3608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1234
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5283: real time    1.5288
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7041: real time    1.7470

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1056851E-01  (-0.6037555E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0675280 magnetization 

  free energy =  -0.460011198536E+03  energy without entropy=  -0.459754233650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1058
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2717

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8828426E-05  (-0.8826688E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0675079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6199
  0.6199

  free energy =  -0.460011207365E+03  energy without entropy=  -0.459754243429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.1190
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9001: real time    0.9003
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0345: real time    1.0485

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.7921653E-07  (-0.1547543E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0675079 magnetization 

  free energy =  -0.460011207444E+03  energy without entropy=  -0.459754243496E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.76359  -627.11401  -621.63834     1.28210     1.76553    -2.24543
  Hartree     3.99327     4.62135     5.79975     0.30878     0.09077     0.22748
  E(xc)    -439.74933  -439.81315  -439.80263    -0.00185    -0.02022    -0.02379
  Local      24.90010    21.66253    19.27283    -0.71659    -0.85084    -0.85945
  n-local   378.21849   378.21849   378.21849     0.00000     0.00000     0.00000
  augment    17.19982    17.19982    17.19982     0.00000     0.00000     0.00000
  Kinetic   621.42919   623.09535   622.52341    -0.06700     0.27505     0.84700
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31646     9.95889    13.66184     0.80544     1.26029    -2.05419
  in kB       2.29737     3.12709     4.28981     0.25291     0.39573    -0.64502
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      5.23 kB
  Total+kin.     4.074       5.306       6.315       0.314       0.344      -0.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.01120744 eV

  energy  without entropy=     -459.75424350  energy(sigma->0) =     -459.88272547
 
 d Force = 0.1056108E-01[-0.638E-02, 0.275E-01]  d Energy = 0.1057735E-01-0.163E-04
 d Force = 0.1111905E+00[ 0.742E-01, 0.148E+00]  d Ewald  = 0.1111904E+00 0.103E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.011207  see above
  kinetic energy EKIN   =         9.564721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.17 K)
  nose potential ES     =       -10.920621
  nose kinetic   EPS    =         0.013507
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353601 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5625
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        803.32        797.15

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    5.9811: real time    6.3409


--------------------------------------- Iteration   3609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1217
    SETDIJ:  cpu time    0.0265: real time    0.0281
     EDDAV:  cpu time    1.5392: real time    1.5394
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7161: real time    1.7584

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1792477E-01  (-0.5881144E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0674777 magnetization 

  free energy =  -0.460029132140E+03  energy without entropy=  -0.459770915685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2832

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8246627E-05  (-0.8231835E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0674575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.460029140386E+03  energy without entropy=  -0.459770926578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1085
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9387: real time    0.9389
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0620: real time    1.0765

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7522067E-07  (-0.1617407E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0674575 magnetization 

  free energy =  -0.460029140461E+03  energy without entropy=  -0.459770925724E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2958: real time    0.2961
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.87121  -627.17865  -621.58945     1.27238     1.83994    -2.16398
  Hartree     3.95117     4.58501     5.77411     0.31308     0.05749     0.22712
  E(xc)    -439.74907  -439.80630  -439.80052    -0.00289    -0.01986    -0.02354
  Local      25.01262    21.77434    19.26709    -0.76496    -0.76474    -0.85072
  n-local   378.21783   378.21783   378.21783     0.00000     0.00000     0.00000
  augment    17.19936    17.19936    17.19936     0.00000     0.00000     0.00000
  Kinetic   621.38025   623.13936   622.51009    -0.05743     0.27516     0.83228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.22945    10.01947    13.66702     0.76018     1.38798    -1.97883
  in kB       2.27004     3.14611     4.29144     0.23870     0.43583    -0.62135
  external pressure =        3.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.25 kB
  Total+kin.     4.065       5.337       6.345       0.316       0.379      -0.637


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.02914046 eV

  energy  without entropy=     -459.77092572  energy(sigma->0) =     -459.90003309
 
 d Force = 0.1792663E-01[ 0.845E-03, 0.350E-01]  d Energy = 0.1793302E-01-0.639E-05
 d Force = 0.1233726E+00[ 0.861E-01, 0.161E+00]  d Ewald  = 0.1233734E+00-0.765E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.029140  see above
  kinetic energy EKIN   =         9.663046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.23 K)
  nose potential ES     =       -11.001972
  nose kinetic   EPS    =         0.013859
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354208 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.6184
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6398.09 KBytes
  max/ min on nodes  :        803.36        797.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.0325: real time    6.4660


--------------------------------------- Iteration   3610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5537: real time    1.5541
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7297: real time    1.7702

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2502503E-01  (-0.6780212E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0673855 magnetization 

  free energy =  -0.460054165421E+03  energy without entropy=  -0.459794629607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1233
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1031: real time    1.1036
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2994: real time    1.3213

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1157280E-04  (-0.1156090E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0673672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.460054176993E+03  energy without entropy=  -0.459794642308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.1494: real time    1.1499
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2774: real time    1.2957

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.1466792E-06  (-0.2276028E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0673672 magnetization 

  free energy =  -0.460054177140E+03  energy without entropy=  -0.459794641964E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -630.96332  -627.25154  -621.55916     1.24699     1.90347    -2.08180
  Hartree     3.91318     4.54501     5.74447     0.31136     0.02425     0.22553
  E(xc)    -439.74745  -439.79733  -439.79851    -0.00378    -0.01940    -0.02315
  Local      25.11175    21.90307    19.27845    -0.79380    -0.67449    -0.83805
  n-local   378.20571   378.20571   378.20571     0.00000     0.00000     0.00000
  augment    17.19860    17.19860    17.19860     0.00000     0.00000     0.00000
  Kinetic   621.32613   623.18184   622.48392    -0.04826     0.27365     0.81206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.13310    10.07386    13.64199     0.71251     1.50747    -1.90541
  in kB       2.23979     3.16319     4.28358     0.22373     0.47335    -0.59830
  external pressure =        3.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      5.26 kB
  Total+kin.     4.056       5.367       6.367       0.317       0.413      -0.618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.05417714 eV

  energy  without entropy=     -459.79464196  energy(sigma->0) =     -459.92440955
 
 d Force = 0.2503335E-01[ 0.776E-02, 0.423E-01]  d Energy = 0.2503668E-01-0.333E-05
 d Force = 0.1347001E+00[ 0.970E-01, 0.172E+00]  d Ewald  = 0.1347020E+00-0.188E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.054177  see above
  kinetic energy EKIN   =         9.769097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.52 K)
  nose potential ES     =       -11.083144
  nose kinetic   EPS    =         0.013358
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354867 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3751: real time    0.5404
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        803.36        797.19

    ORTHCH:  cpu time    0.1005: real time    0.1005
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.005
     LOOP+:  cpu time    6.2917: real time    6.6443


--------------------------------------- Iteration   3611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1198
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5948: real time    1.5954
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7705: real time    1.8104

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.3186293E-01  (-0.8859749E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0672557 magnetization 

  free energy =  -0.460086039926E+03  energy without entropy=  -0.459825126870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1142
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1275218E-04  (-0.1272594E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0672347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350

  free energy =  -0.460086052679E+03  energy without entropy=  -0.459825143145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1112
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9730: real time    0.9732
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0991: real time    1.1134

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9404357E-07  (-0.2086853E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0672347 magnetization 

  free energy =  -0.460086052773E+03  energy without entropy=  -0.459825141375E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.03933  -627.33187  -621.54774     1.20593     1.95461    -1.99922
  Hartree     3.88100     4.50063     5.71019     0.30349    -0.00874     0.22260
  E(xc)    -439.74416  -439.78694  -439.79676    -0.00448    -0.01882    -0.02259
  Local      25.19531    22.04864    19.30765    -0.80228    -0.58042    -0.82144
  n-local   378.17616   378.17616   378.17616     0.00000     0.00000     0.00000
  augment    17.19748    17.19748    17.19748     0.00000     0.00000     0.00000
  Kinetic   621.26855   623.22075   622.44519    -0.03941     0.26981     0.78642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.02352    10.11335    13.58067     0.66325     1.61643    -1.83422
  in kB       2.20538     3.17559     4.26432     0.20826     0.50756    -0.57594
  external pressure =        3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      5.27 kB
  Total+kin.     4.047       5.392       6.379       0.318       0.443      -0.599


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.08605277 eV

  energy  without entropy=     -459.82514137  energy(sigma->0) =     -459.95559707
 
 d Force = 0.3188129E-01[ 0.145E-01, 0.492E-01]  d Energy = 0.3187563E-01 0.565E-05
 d Force = 0.1449271E+00[ 0.107E+00, 0.183E+00]  d Ewald  = 0.1449298E+00-0.273E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.086053  see above
  kinetic energy EKIN   =         9.880018
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.97 K)
  nose potential ES     =       -11.161520
  nose kinetic   EPS    =         0.012001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355554 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5684
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6393.98 KBytes
  max/ min on nodes  :        803.55        797.15

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1112: real time    6.4822


--------------------------------------- Iteration   3612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1176
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5271: real time    1.5273
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7027: real time    1.7405

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.3832010E-01  (-0.7815876E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0670771 magnetization 

  free energy =  -0.460124372783E+03  energy without entropy=  -0.459862047503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0590: real time    1.0592
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2661

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7052703E-05  (-0.7041159E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0670554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7177
  0.7177

  free energy =  -0.460124379836E+03  energy without entropy=  -0.459862054639E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9001: real time    0.9003
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0297: real time    1.0440

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.5913989E-07  (-0.1360157E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0670554 magnetization 

  free energy =  -0.460124379895E+03  energy without entropy=  -0.459862055147E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2183: real time    0.2184
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.09870  -627.41877  -621.55530     1.14939     1.99196    -1.91662
  Hartree     3.85268     4.45415     5.67267     0.28943    -0.04119     0.21838
  E(xc)    -439.73868  -439.77570  -439.79470    -0.00499    -0.01809    -0.02180
  Local      25.26520    22.20778    19.35297    -0.78968    -0.48320    -0.80101
  n-local   378.14371   378.14371   378.14371     0.00000     0.00000     0.00000
  augment    17.19600    17.19600    17.19600     0.00000     0.00000     0.00000
  Kinetic   621.20902   623.25447   622.39503    -0.03105     0.26363     0.75535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.91775    10.15016    13.49889     0.61310     1.71311    -1.76570
  in kB       2.17217     3.18714     4.23864     0.19251     0.53792    -0.55443
  external pressure =        3.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.28 kB
  Total+kin.     4.042       5.415       6.385       0.318       0.471      -0.580


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.12437990 eV

  energy  without entropy=     -459.86205515  energy(sigma->0) =     -459.99321752
 
 d Force = 0.3835814E-01[ 0.208E-01, 0.559E-01]  d Energy = 0.3832712E-01 0.310E-04
 d Force = 0.1538251E+00[ 0.115E+00, 0.192E+00]  d Ewald  = 0.1538288E+00-0.371E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.124380  see above
  kinetic energy EKIN   =         9.992603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.46 K)
  nose potential ES     =       -11.234364
  nose kinetic   EPS    =         0.009906
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356235 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5661
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6393.44 KBytes
  max/ min on nodes  :        802.97        797.27

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    5.9708: real time    6.3355


--------------------------------------- Iteration   3613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5589: real time    1.5590
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7340: real time    1.7697

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4424244E-01  (-0.8164316E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0668521 magnetization 

  free energy =  -0.460168622279E+03  energy without entropy=  -0.459904868909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1089
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0594: real time    1.0595
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2619

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8905023E-05  (-0.8879309E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0668336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6642
  0.6642

  free energy =  -0.460168631184E+03  energy without entropy=  -0.459904879272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9862: real time    0.9864
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1146: real time    1.1311

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.5366155E-07  (-0.1708074E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0668336 magnetization 

  free energy =  -0.460168631238E+03  energy without entropy=  -0.459904877725E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -631.14103  -627.51124  -621.58168     1.07779     2.01427    -1.83447
  Hartree     3.82967     4.40434     5.63150     0.26912    -0.07302     0.21297
  E(xc)    -439.73052  -439.76409  -439.79120    -0.00536    -0.01715    -0.02079
  Local      25.31965    22.38085    19.41430    -0.75565    -0.38325    -0.77703
  n-local   378.10468   378.10468   378.10468     0.00000     0.00000     0.00000
  augment    17.19419    17.19419    17.19419     0.00000     0.00000     0.00000
  Kinetic   621.14959   623.28057   622.33424    -0.02318     0.25451     0.71915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.81473    10.17781    13.39453     0.56272     1.79536    -1.70017
  in kB       2.13982     3.19583     4.20588     0.17669     0.56374    -0.53385
  external pressure =        3.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.29 kB
  Total+kin.     4.039       5.434       6.382       0.317       0.494      -0.563


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.16863124 eV

  energy  without entropy=     -459.90487772  energy(sigma->0) =     -460.03675448
 
 d Force = 0.4424322E-01[ 0.264E-01, 0.620E-01]  d Energy = 0.4425134E-01-0.813E-05
 d Force = 0.1611930E+00[ 0.122E+00, 0.200E+00]  d Ewald  = 0.1611978E+00-0.489E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1949


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.168631  see above
  kinetic energy EKIN   =        10.103262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.90 K)
  nose potential ES     =       -11.298898
  nose kinetic   EPS    =         0.007313
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356954 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5496
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.05 KBytes
  max/ min on nodes  :        802.81        797.66

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0821: real time    6.4240


--------------------------------------- Iteration   3614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.2169: real time    1.2171
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.3927: real time    1.4315

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.4945681E-01  (-0.7344745E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0665988 magnetization 

  free energy =  -0.460218087993E+03  energy without entropy=  -0.459952917097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1147
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0833: real time    1.0836
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2713: real time    1.2922

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3281933E-05  (-0.3240791E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0665833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7059
  0.7059

  free energy =  -0.460218091275E+03  energy without entropy=  -0.459952920884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8622: real time    0.8623
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9900: real time    1.0079

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1976150E-07  (-0.8144154E-07)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0665833 magnetization 

  free energy =  -0.460218091256E+03  energy without entropy=  -0.459952921355E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3332: real time    0.3338
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -631.16606  -627.60822  -621.62653     0.99176     2.02047    -1.75330
  Hartree     3.80993     4.35390     5.58804     0.24267    -0.10403     0.20640
  E(xc)    -439.71941  -439.75246  -439.78491    -0.00563    -0.01600    -0.01961
  Local      25.36086    22.56391    19.48951    -0.70011    -0.28134    -0.74969
  n-local   378.06633   378.06633   378.06633     0.00000     0.00000     0.00000
  augment    17.19216    17.19216    17.19216     0.00000     0.00000     0.00000
  Kinetic   621.09190   623.29703   622.26496    -0.01594     0.24266     0.67817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.72422    10.20116    13.27807     0.51276     1.86176    -1.63802
  in kB       2.11140     3.20316     4.16931     0.16101     0.58459    -0.51434
  external pressure =        3.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.29 kB
  Total+kin.     4.042       5.450       6.374       0.316       0.514      -0.545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.21809126 eV

  energy  without entropy=     -459.95292136  energy(sigma->0) =     -460.08550631
 
 d Force = 0.4947488E-01[ 0.315E-01, 0.675E-01]  d Energy = 0.4946002E-01 0.149E-04
 d Force = 0.1668554E+00[ 0.127E+00, 0.207E+00]  d Ewald  = 0.1668617E+00-0.632E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.218091  see above
  kinetic energy EKIN   =        10.208281
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.17 K)
  nose potential ES     =       -11.352392
  nose kinetic   EPS    =         0.004576
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357626 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5836
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6396.41 KBytes
  max/ min on nodes  :        803.12        797.46

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.6436: real time    6.0352


--------------------------------------- Iteration   3615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4763: real time    1.4766
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6520: real time    1.6885

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.5402985E-01  (-0.7708922E-04)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0663265 magnetization 

  free energy =  -0.460272121130E+03  energy without entropy=  -0.460005576296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0597: real time    1.0600
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2467: real time    1.2699

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4086142E-05  (-0.4048060E-05)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0663030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.460272125216E+03  energy without entropy=  -0.460005584088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8400: real time    0.8402
       DOS:  cpu time    0.0023: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.9556: real time    0.9956

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1401577E-07  (-0.9107611E-07)
 number of electron     250.0000023 magnetization 
 augmentation part        2.0663030 magnetization 

  free energy =  -0.460272125202E+03  energy without entropy=  -0.460005582263E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3333: real time    0.3397
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2960
    FORHAR:  cpu time    0.2270: real time    0.2291
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0071
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.17369  -627.70859  -621.68923     0.89216     2.00971    -1.67371
  Hartree     3.79489     4.30193     5.54187     0.21017    -0.13393     0.19868
  E(xc)    -439.70560  -439.74105  -439.77473    -0.00580    -0.01464    -0.01831
  Local      25.38735    22.75656    19.57815    -0.62329    -0.17834    -0.71908
  n-local   378.01622   378.01622   378.01622     0.00000     0.00000     0.00000
  augment    17.18989    17.18989    17.18989     0.00000     0.00000     0.00000
  Kinetic   621.03801   623.30136   622.18897    -0.00935     0.22755     0.63297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.63559    10.20484    13.13965     0.46389     1.91035    -1.57945
  in kB       2.08357     3.20431     4.12584     0.14566     0.59985    -0.49595
  external pressure =        3.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.29 kB
  Total+kin.     4.046       5.456       6.357       0.314       0.529      -0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.27212520 eV

  energy  without entropy=     -460.00558226  energy(sigma->0) =     -460.13885373
 
 d Force = 0.5402820E-01[ 0.358E-01, 0.722E-01]  d Energy = 0.5403395E-01-0.574E-05
 d Force = 0.1706885E+00[ 0.130E+00, 0.211E+00]  d Ewald  = 0.1706958E+00-0.739E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.4095


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0112

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.272125  see above
  kinetic energy EKIN   =        10.303975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.14 K)
  nose potential ES     =       -11.392256
  nose kinetic   EPS    =         0.002133
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358273 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3796: real time    0.5585
    FEWALD:  cpu time    0.0232: real time    0.0236

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        803.71        796.88

    ORTHCH:  cpu time    0.1027: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.8335: real time    6.6550


--------------------------------------- Iteration   3616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5211: real time    1.5213
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6974: real time    1.7336

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5780625E-01  (-0.8018019E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0660135 magnetization 

  free energy =  -0.460329931467E+03  energy without entropy=  -0.460062094085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1145
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0835: real time    1.0837
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2747: real time    1.2930

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4972464E-05  (-0.4923667E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0659916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.460329936440E+03  energy without entropy=  -0.460062099363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1121
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8536: real time    0.8538
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9762: real time    0.9934

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.4285539E-08  (-0.9911014E-07)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0659916 magnetization 

  free energy =  -0.460329936435E+03  energy without entropy=  -0.460062099935E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.16396  -627.81121  -621.76895     0.78006     1.98138    -1.59634
  Hartree     3.78278     4.25091     5.49448     0.17193    -0.16256     0.18988
  E(xc)    -439.68975  -439.72981  -439.76015    -0.00586    -0.01314    -0.01695
  Local      25.40131    22.95470    19.67770    -0.52592    -0.07507    -0.68542
  n-local   377.96518   377.96518   377.96518     0.00000     0.00000     0.00000
  augment    17.18738    17.18738    17.18738     0.00000     0.00000     0.00000
  Kinetic   620.98928   623.29167   622.10837    -0.00343     0.20947     0.58419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.56072    10.19733    12.99252     0.41677     1.94008    -1.52463
  in kB       2.06006     3.20196     4.07964     0.13087     0.60918    -0.47873
  external pressure =        3.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.28 kB
  Total+kin.     4.054       5.456       6.334       0.311       0.538      -0.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.32993644 eV

  energy  without entropy=     -460.06209994  energy(sigma->0) =     -460.19601819
 
 d Force = 0.5782653E-01[ 0.394E-01, 0.763E-01]  d Energy = 0.5781123E-01 0.153E-04
 d Force = 0.1726146E+00[ 0.132E+00, 0.213E+00]  d Ewald  = 0.1726234E+00-0.878E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1446: real time    0.2239


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.329936  see above
  kinetic energy EKIN   =        10.386772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.71 K)
  nose potential ES     =       -11.416130
  nose kinetic   EPS    =         0.000464
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358830 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5738
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        803.36        797.30

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9419: real time    6.3225


--------------------------------------- Iteration   3617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4807: real time    1.4809
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6565: real time    1.6950

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.6076498E-01  (-0.8297003E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0656707 magnetization 

  free energy =  -0.460390701417E+03  energy without entropy=  -0.460121685556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0828: real time    1.0830
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2741: real time    1.2908

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3793136E-05  (-0.3766545E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0656522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.460390705210E+03  energy without entropy=  -0.460121692424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8390: real time    0.8395
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9628: real time    0.9821

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.7859398E-08  (-0.7729482E-07)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0656522 magnetization 

  free energy =  -0.460390705218E+03  energy without entropy=  -0.460121691079E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.13715  -627.91492  -621.86468     0.65673     1.93518    -1.52185
  Hartree     3.77457     4.20025     5.44559     0.12828    -0.18966     0.18003
  E(xc)    -439.67279  -439.71839  -439.74157    -0.00575    -0.01156    -0.01555
  Local      25.40198    23.15722    19.78761    -0.40895     0.02754    -0.64901
  n-local   377.90249   377.90249   377.90249     0.00000     0.00000     0.00000
  augment    17.18466    17.18466    17.18466     0.00000     0.00000     0.00000
  Kinetic   620.94779   623.26614   622.02478     0.00175     0.18812     0.53279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.49004    10.16596    12.82738     0.37207     1.94961    -1.47359
  in kB       2.03787     3.19211     4.02779     0.11683     0.61218    -0.46271
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.27 kB
  Total+kin.     4.061       5.445       6.301       0.307       0.543      -0.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39070522 eV

  energy  without entropy=     -460.12169108  energy(sigma->0) =     -460.25619815
 
 d Force = 0.6076269E-01[ 0.421E-01, 0.795E-01]  d Energy = 0.6076878E-01-0.609E-05
 d Force = 0.1726173E+00[ 0.131E+00, 0.214E+00]  d Ewald  = 0.1726273E+00-0.999E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.390705  see above
  kinetic energy EKIN   =        10.453323
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.78 K)
  nose potential ES     =       -11.421971
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359320 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3752: real time    0.5641
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        803.16        797.23

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8786: real time    6.2316


--------------------------------------- Iteration   3618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1210
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.4679: real time    1.4684
       DOS:  cpu time    0.0024: real time    0.0357
    CHARGE:  cpu time    0.0587: real time    0.0704
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6433: real time    1.7280

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.6286686E-01  (-0.9061112E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0653056 magnetization 

  free energy =  -0.460453572065E+03  energy without entropy=  -0.460183533223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1368: real time    0.1559
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0584: real time    1.0588
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2886: real time    1.3106

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4411939E-05  (-0.4368315E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0652893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6026
  0.6026

  free energy =  -0.460453576477E+03  energy without entropy=  -0.460183537788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1086
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8502: real time    0.8504
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9640: real time    0.9869

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.7408289E-08  (-0.9876399E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0652893 magnetization 

  free energy =  -0.460453576470E+03  energy without entropy=  -0.460183538305E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3335: real time    0.3338
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2949: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -631.09370  -628.01858  -621.97521     0.52364     1.87109    -1.45092
  Hartree     3.76838     4.15234     5.39678     0.07969    -0.21511     0.16916
  E(xc)    -439.65553  -439.70614  -439.72033    -0.00546    -0.00997    -0.01410
  Local      25.39181    23.35986    19.90538    -0.27369     0.12862    -0.61012
  n-local   377.83505   377.83505   377.83505     0.00000     0.00000     0.00000
  augment    17.18175    17.18175    17.18175     0.00000     0.00000     0.00000
  Kinetic   620.91467   623.22338   621.94015     0.00619     0.16401     0.47982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.43095    10.11617    12.65208     0.33038     1.93862    -1.42616
  in kB       2.01932     3.17647     3.97275     0.10374     0.60873    -0.44781
  external pressure =        3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.25 kB
  Total+kin.     4.070       5.424       6.260       0.303       0.542      -0.484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45357647 eV

  energy  without entropy=     -460.18353831  energy(sigma->0) =     -460.31855739
 
 d Force = 0.6288563E-01[ 0.440E-01, 0.817E-01]  d Energy = 0.6287125E-01 0.144E-04
 d Force = 0.1707269E+00[ 0.129E+00, 0.212E+00]  d Ewald  = 0.1707380E+00-0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.453576  see above
  kinetic energy EKIN   =        10.500798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.25 K)
  nose potential ES     =       -11.408139
  nose kinetic   EPS    =         0.001236
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359682 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.6145
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        803.12        797.15

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.8767: real time    6.3612


--------------------------------------- Iteration   3619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1227
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5302: real time    1.5306
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7060: real time    1.7501

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.6416088E-01  (-0.9816096E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0649197 magnetization 

  free energy =  -0.460517737362E+03  energy without entropy=  -0.460246861840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0833: real time    1.0839
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5874867E-05  (-0.5858939E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0649043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  0.7269

  free energy =  -0.460517743236E+03  energy without entropy=  -0.460246868587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1080
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8831: real time    0.8832
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0051: real time    1.0199

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3943751E-07  (-0.1087412E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0649043 magnetization 

  free energy =  -0.460517743276E+03  energy without entropy=  -0.460246868194E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3334: real time    0.3336
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -631.03425  -628.12109  -622.09919     0.38241     1.78938    -1.38418
  Hartree     3.76526     4.10633     5.34745     0.02660    -0.23873     0.15727
  E(xc)    -439.63843  -439.69231  -439.69830    -0.00495    -0.00836    -0.01259
  Local      25.37016    23.56160    20.03087    -0.12168     0.22720    -0.56907
  n-local   377.77320   377.77320   377.77320     0.00000     0.00000     0.00000
  augment    17.17868    17.17868    17.17868     0.00000     0.00000     0.00000
  Kinetic   620.89166   623.16199   621.85601     0.00992     0.13719     0.42663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.39479    10.05691    12.47723     0.29230     1.90668    -1.38194
  in kB       2.00796     3.15786     3.91784     0.09178     0.59870    -0.43393
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.23 kB
  Total+kin.     4.084       5.395       6.214       0.299       0.535      -0.471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51774328 eV

  energy  without entropy=     -460.24686819  energy(sigma->0) =     -460.38230573
 
 d Force = 0.6414232E-01[ 0.450E-01, 0.833E-01]  d Energy = 0.6416681E-01-0.245E-04
 d Force = 0.1670304E+00[ 0.125E+00, 0.209E+00]  d Ewald  = 0.1670423E+00-0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.517743  see above
  kinetic energy EKIN   =        10.526911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.07 K)
  nose potential ES     =       -11.373463
  nose kinetic   EPS    =         0.004334
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359960 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6073
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6397.46 KBytes
  max/ min on nodes  :        802.81        797.54

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.9682: real time    6.3850


--------------------------------------- Iteration   3620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1213
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5613: real time    1.5618
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7373: real time    1.7793

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.6453864E-01  (-0.1091074E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0645226 magnetization 

  free energy =  -0.460582281871E+03  energy without entropy=  -0.460310786441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1241
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.0739: real time    1.0747
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2642: real time    1.2928

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4621433E-05  (-0.4570504E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0645151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.460582286493E+03  energy without entropy=  -0.460310790393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8749: real time    0.8753
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9995: real time    1.0221

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1746685E-08  (-0.9491175E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0645151 magnetization 

  free energy =  -0.460582286495E+03  energy without entropy=  -0.460310791164E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3336: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -630.95967  -628.22142  -622.23513     0.23478     1.69067    -1.32225
  Hartree     3.76306     4.06498     5.29959    -0.03041    -0.26040     0.14441
  E(xc)    -439.62154  -439.67625  -439.67720    -0.00421    -0.00668    -0.01100
  Local      25.33990    23.75770    20.16127     0.04518     0.32237    -0.52613
  n-local   377.70065   377.70065   377.70065     0.00000     0.00000     0.00000
  augment    17.17561    17.17561    17.17561     0.00000     0.00000     0.00000
  Kinetic   620.87945   623.08187   621.77421     0.01295     0.10839     0.37443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.36597     9.97165    12.28750     0.25827     1.85434    -1.34053
  in kB       1.99891     3.13109     3.85827     0.08110     0.58226    -0.42093
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      5.20 kB
  Total+kin.     4.097       5.352       6.158       0.294       0.523      -0.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58228649 eV

  energy  without entropy=     -460.31079116  energy(sigma->0) =     -460.44653883
 
 d Force = 0.6452878E-01[ 0.453E-01, 0.838E-01]  d Energy = 0.6454322E-01-0.144E-04
 d Force = 0.1616643E+00[ 0.119E+00, 0.204E+00]  d Ewald  = 0.1616773E+00-0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.582286  see above
  kinetic energy EKIN   =        10.530075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.16 K)
  nose potential ES     =       -11.317298
  nose kinetic   EPS    =         0.009417
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360093 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5575
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6399.14 KBytes
  max/ min on nodes  :        804.14        797.30

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9837: real time    6.3555


--------------------------------------- Iteration   3621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1169
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5210: real time    1.5221
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6971: real time    1.7354

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.6425198E-01  (-0.1230205E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641330 magnetization 

  free energy =  -0.460646538475E+03  energy without entropy=  -0.460374659100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1157
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2806

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4892185E-05  (-0.4857923E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092

  free energy =  -0.460646543368E+03  energy without entropy=  -0.460374664433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1094
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8467: real time    0.8469
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9705: real time    0.9846

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2434035E-07  (-0.9050482E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0641248 magnetization 

  free energy =  -0.460646543392E+03  energy without entropy=  -0.460374664107E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3333: real time    0.3336
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.87103  -628.31858  -622.38143     0.08258     1.57584    -1.26563
  Hartree     3.76301     4.02692     5.25226    -0.09074    -0.28004     0.13061
  E(xc)    -439.60486  -439.65769  -439.65805    -0.00329    -0.00490    -0.00939
  Local      25.30042    23.94774    20.29663     0.22473     0.41332    -0.48162
  n-local   377.63401   377.63401   377.63401     0.00000     0.00000     0.00000
  augment    17.17251    17.17251    17.17251     0.00000     0.00000     0.00000
  Kinetic   620.87921   622.98259   621.69579     0.01531     0.07775     0.32475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.36179     9.87601    12.10023     0.22860     1.78198    -1.30127
  in kB       1.99760     3.10106     3.79947     0.07178     0.55954    -0.40860
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.17 kB
  Total+kin.     4.113       5.302       6.096       0.288       0.505      -0.447


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64654339 eV

  energy  without entropy=     -460.37466411  energy(sigma->0) =     -460.51060375
 
 d Force = 0.6425203E-01[ 0.449E-01, 0.836E-01]  d Energy = 0.6425690E-01-0.487E-05
 d Force = 0.1548180E+00[ 0.112E+00, 0.197E+00]  d Ewald  = 0.1548311E+00-0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.646543  see above
  kinetic energy EKIN   =        10.509669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.53 K)
  nose potential ES     =       -11.239567
  nose kinetic   EPS    =         0.016367
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360074 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5612
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.92 KBytes
  max/ min on nodes  :        803.83        797.58

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9213: real time    6.2702


--------------------------------------- Iteration   3622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4711: real time    1.4714
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6464: real time    1.6885

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.6337243E-01  (-0.1193295E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0637417 magnetization 

  free energy =  -0.460709915802E+03  energy without entropy=  -0.460437901428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0828: real time    1.0834
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2735: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4496608E-05  (-0.4448502E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0637333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.5886

  free energy =  -0.460709920299E+03  energy without entropy=  -0.460437904899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8546: real time    0.8548
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9777: real time    0.9933

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.4253252E-08  (-0.9880256E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0637333 magnetization 

  free energy =  -0.460709920294E+03  energy without entropy=  -0.460437905386E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3336: real time    0.3338
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.76959  -628.41172  -622.53648    -0.07227     1.44605    -1.21473
  Hartree     3.76290     3.99489     5.20743    -0.15363    -0.29754     0.11594
  E(xc)    -439.58842  -439.63683  -439.64085    -0.00220    -0.00303    -0.00785
  Local      25.25506    24.12717    20.43395     0.41450     0.49920    -0.43576
  n-local   377.56449   377.56449   377.56449     0.00000     0.00000     0.00000
  augment    17.16941    17.16941    17.16941     0.00000     0.00000     0.00000
  Kinetic   620.89036   622.86506   621.62215     0.01711     0.04610     0.27873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.37270     9.76098    11.90861     0.20351     1.69078    -1.26367
  in kB       2.00103     3.06494     3.73930     0.06390     0.53091    -0.39679
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      5.13 kB
  Total+kin.     4.130       5.242       6.027       0.283       0.483      -0.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70992029 eV

  energy  without entropy=     -460.43790539  energy(sigma->0) =     -460.57391284
 
 d Force = 0.6336485E-01[ 0.440E-01, 0.828E-01]  d Energy = 0.6337690E-01-0.120E-04
 d Force = 0.1467283E+00[ 0.104E+00, 0.189E+00]  d Ewald  = 0.1467421E+00-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2062


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.709920  see above
  kinetic energy EKIN   =        10.465909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.17 K)
  nose potential ES     =       -11.140772
  nose kinetic   EPS    =         0.024863
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359920 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5545
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        804.18        797.73

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.992
     LOOP+:  cpu time    5.8842: real time    6.2350


--------------------------------------- Iteration   3623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1210
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4702: real time    1.4705
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6461: real time    1.6877

 eigenvalue-minimisations  :   828
 total energy-change (2. order) :-0.6192327E-01  (-0.1212033E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0633521 magnetization 

  free energy =  -0.460771843570E+03  energy without entropy=  -0.460499943203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4773077E-05  (-0.4741762E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0633519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  0.7351

  free energy =  -0.460771848343E+03  energy without entropy=  -0.460499947569E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1086
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8556: real time    0.8558
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9784: real time    0.9932

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2571960E-07  (-0.8840183E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0633519 magnetization 

  free energy =  -0.460771848369E+03  energy without entropy=  -0.460499947787E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -630.65678  -628.50006  -622.69862    -0.22788     1.30269    -1.16984
  Hartree     3.76379     3.96761     5.16405    -0.21845    -0.31285     0.10046
  E(xc)    -439.57252  -439.61420  -439.62490    -0.00100    -0.00113    -0.00652
  Local      25.20372    24.29569    20.57336     0.61204     0.57933    -0.38889
  n-local   377.49635   377.49635   377.49635     0.00000     0.00000     0.00000
  augment    17.16638    17.16638    17.16638     0.00000     0.00000     0.00000
  Kinetic   620.91310   622.73010   621.55406     0.01844     0.01368     0.23767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.40254     9.63038    11.71918     0.18315     1.58172    -1.22711
  in kB       2.01040     3.02393     3.67982     0.05751     0.49666    -0.38531
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.09 kB
  Total+kin.     4.148       5.172       5.953       0.276       0.456      -0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77184837 eV

  energy  without entropy=     -460.49994779  energy(sigma->0) =     -460.63589808
 
 d Force = 0.6194062E-01[ 0.425E-01, 0.813E-01]  d Energy = 0.6192807E-01 0.125E-04
 d Force = 0.1376479E+00[ 0.951E-01, 0.180E+00]  d Ewald  = 0.1376619E+00-0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.771848  see above
  kinetic energy EKIN   =        10.399844
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.12 K)
  nose potential ES     =       -11.021993
  nose kinetic   EPS    =         0.034394
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359603 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5625
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        804.77        797.73

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time    5.8695: real time    6.2257


--------------------------------------- Iteration   3624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1216
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5645: real time    1.5649
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7406: real time    1.7816

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.6016884E-01  (-0.1367921E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629737 magnetization 

  free energy =  -0.460832017185E+03  energy without entropy=  -0.460560473776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1087
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2387: real time    1.2627

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6804962E-05  (-0.6757173E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.460832023990E+03  energy without entropy=  -0.460560480641E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1141
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9449: real time    0.9451
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0700: real time    1.0884

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.2398838E-07  (-0.1434246E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0629742 magnetization 

  free energy =  -0.460832024014E+03  energy without entropy=  -0.460560481109E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1242: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.53415  -628.58293  -622.86624    -0.38240     1.14736    -1.13110
  Hartree     3.76351     3.94753     5.12398    -0.28441    -0.32599     0.08422
  E(xc)    -439.55761  -439.59064  -439.60941     0.00030     0.00070    -0.00543
  Local      25.15009    24.44915    20.71195     0.81469     0.65307    -0.34117
  n-local   377.42555   377.42555   377.42555     0.00000     0.00000     0.00000
  augment    17.16335    17.16335    17.16335     0.00000     0.00000     0.00000
  Kinetic   620.94574   622.57969   621.49246     0.01952    -0.01870     0.20235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.44500     9.48022    11.53015     0.16771     1.45644    -1.19113
  in kB       2.02373     2.97678     3.62046     0.05266     0.45732    -0.37402
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.04 kB
  Total+kin.     4.166       5.092       5.873       0.270       0.424      -0.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83202401 eV

  energy  without entropy=     -460.56048111  energy(sigma->0) =     -460.69625256
 
 d Force = 0.6015006E-01[ 0.408E-01, 0.795E-01]  d Energy = 0.6017564E-01-0.256E-04
 d Force = 0.1278457E+00[ 0.854E-01, 0.170E+00]  d Ewald  = 0.1278595E+00-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.832024  see above
  kinetic energy EKIN   =        10.313375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.43 K)
  nose potential ES     =       -10.884860
  nose kinetic   EPS    =         0.044312
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359197 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5593
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        804.65        797.50

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time    6.0428: real time    6.4145


--------------------------------------- Iteration   3625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5475: real time    1.5478
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7238: real time    1.7636

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.5807161E-01  (-0.1517177E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0626043 magnetization 

  free energy =  -0.460890095602E+03  energy without entropy=  -0.460619135987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1250
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2891

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7082917E-05  (-0.7061210E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0626092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  0.7224

  free energy =  -0.460890102685E+03  energy without entropy=  -0.460619143423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.9869: real time    0.9871
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1101: real time    1.1320

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6429673E-07  (-0.1147905E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0626092 magnetization 

  free energy =  -0.460890102749E+03  energy without entropy=  -0.460619143932E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2964
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.40340  -628.65979  -623.03773    -0.53400     0.98179    -1.09850
  Hartree     3.76322     3.93289     5.08580    -0.35088    -0.33699     0.06726
  E(xc)    -439.54417  -439.56706  -439.59394     0.00165     0.00240    -0.00461
  Local      25.09419    24.58806    20.85033     1.01997     0.71998    -0.29290
  n-local   377.35602   377.35602   377.35602     0.00000     0.00000     0.00000
  augment    17.16041    17.16041    17.16041     0.00000     0.00000     0.00000
  Kinetic   620.98740   622.41562   621.43767     0.02050    -0.05081     0.17373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.50218     9.31466    11.34706     0.15724     1.31638    -1.15502
  in kB       2.04168     2.92480     3.56297     0.04937     0.41334    -0.36268
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.99 kB
  Total+kin.     4.184       5.004       5.790       0.264       0.388      -0.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89010275 eV

  energy  without entropy=     -460.61914393  energy(sigma->0) =     -460.75462334
 
 d Force = 0.5805076E-01[ 0.387E-01, 0.774E-01]  d Energy = 0.5807874E-01-0.280E-04
 d Force = 0.1175856E+00[ 0.754E-01, 0.160E+00]  d Ewald  = 0.1175998E+00-0.142E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1974


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.890103  see above
  kinetic energy EKIN   =        10.209044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.19 K)
  nose potential ES     =       -10.731503
  nose kinetic   EPS    =         0.053887
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358675 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5624
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        804.96        796.80

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.0854: real time    6.4788


--------------------------------------- Iteration   3626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1194
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5411: real time    1.5413
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7161: real time    1.7557

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5576101E-01  (-0.1610877E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622544 magnetization 

  free energy =  -0.460945863690E+03  energy without entropy=  -0.460675693048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0613: real time    1.0615
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.2522: real time    1.2730

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7330084E-05  (-0.7287164E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6198
  0.6198

  free energy =  -0.460945871021E+03  energy without entropy=  -0.460675700456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1161
    SETDIJ:  cpu time    0.0270: real time    0.0273
     EDDAV:  cpu time    0.9132: real time    0.9137
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0406: real time    1.0600

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3456489E-07  (-0.1383109E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0622627 magnetization 

  free energy =  -0.460945871055E+03  energy without entropy=  -0.460675700974E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.26626  -628.73020  -623.21161    -0.68101     0.80784    -1.07187
  Hartree     3.76076     3.92626     5.05166    -0.41706    -0.34583     0.04968
  E(xc)    -439.53245  -439.54427  -439.57864     0.00305     0.00396    -0.00399
  Local      25.03972    24.70825    20.98570     1.22518     0.77946    -0.24424
  n-local   377.28524   377.28524   377.28524     0.00000     0.00000     0.00000
  augment    17.15762    17.15762    17.15762     0.00000     0.00000     0.00000
  Kinetic   621.03627   622.24115   621.38968     0.02153    -0.08174     0.15211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.56940     9.13255    11.16815     0.15169     1.16369    -1.11830
  in kB       2.06279     2.86762     3.50679     0.04763     0.36540    -0.35115
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.94 kB
  Total+kin.     4.202       4.909       5.705       0.257       0.350      -0.391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94587106 eV

  energy  without entropy=     -460.67570097  energy(sigma->0) =     -460.81078601
 
 d Force = 0.5575298E-01[ 0.366E-01, 0.750E-01]  d Energy = 0.5576831E-01-0.153E-04
 d Force = 0.1071384E+00[ 0.652E-01, 0.149E+00]  d Ewald  = 0.1071523E+00-0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2124


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.945871  see above
  kinetic energy EKIN   =        10.089942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.49 K)
  nose potential ES     =       -10.564497
  nose kinetic   EPS    =         0.062384
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358042 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5748
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        804.65        796.29

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    6.0052: real time    6.3948


--------------------------------------- Iteration   3627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1212
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5424: real time    1.5429
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7177: real time    1.7602

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.5344856E-01  (-0.1584889E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0619261 magnetization 

  free energy =  -0.460999319580E+03  energy without entropy=  -0.460730116097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0613: real time    1.0617
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2390: real time    1.2713

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7408176E-05  (-0.7385958E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0619329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6814
  0.6814

  free energy =  -0.460999326988E+03  energy without entropy=  -0.460730121522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8688: real time    0.8690
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9964: real time    1.0131

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.4550884E-07  (-0.1294969E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0619329 magnetization 

  free energy =  -0.460999327033E+03  energy without entropy=  -0.460730123068E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.12455  -628.79381  -623.38647    -0.82184     0.62741    -1.05092
  Hartree     3.75732     3.92547     5.01977    -0.48235    -0.35266     0.03158
  E(xc)    -439.52243  -439.52279  -439.56391     0.00444     0.00537    -0.00354
  Local      24.98668    24.81086    21.11944     1.42797     0.83138    -0.19544
  n-local   377.21958   377.21958   377.21958     0.00000     0.00000     0.00000
  augment    17.15495    17.15495    17.15495     0.00000     0.00000     0.00000
  Kinetic   621.09129   622.05852   621.34767     0.02268    -0.11131     0.13797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.65134     8.94128    10.99954     0.15090     1.00019    -1.08035
  in kB       2.08852     2.80756     3.45385     0.04738     0.31406    -0.33923
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.88 kB
  Total+kin.     4.221       4.810       5.619       0.251       0.308      -0.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99932703 eV

  energy  without entropy=     -460.73012307  energy(sigma->0) =     -460.86472505
 
 d Force = 0.5343701E-01[ 0.344E-01, 0.725E-01]  d Energy = 0.5345598E-01-0.190E-04
 d Force = 0.9674663E-01[ 0.552E-01, 0.138E+00]  d Ewald  = 0.9675990E-01-0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.999327  see above
  kinetic energy EKIN   =         9.959638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.44 K)
  nose potential ES     =       -10.386780
  nose kinetic   EPS    =         0.069137
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357332 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5723
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        804.92        796.56

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    5.9443: real time    6.3289


--------------------------------------- Iteration   3628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5317: real time    1.5319
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7075: real time    1.7452

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.5121332E-01  (-0.1471955E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0616073 magnetization 

  free energy =  -0.461050540311E+03  energy without entropy=  -0.460782450178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1128
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0628: real time    1.0630
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2523: real time    1.2703

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9879457E-05  (-0.9849885E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0616161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.461050550191E+03  energy without entropy=  -0.460782458977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1142
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9418: real time    0.9420
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0549: real time    1.0849

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7551307E-07  (-0.1611475E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0616161 magnetization 

  free energy =  -0.461050550266E+03  energy without entropy=  -0.460782460015E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.98013  -628.85034  -623.56100    -0.95507     0.44240    -1.03523
  Hartree     3.75085     3.93291     4.99218    -0.54611    -0.35744     0.01293
  E(xc)    -439.51373  -439.50296  -439.54992     0.00579     0.00666    -0.00325
  Local      24.93861    24.89220    21.24906     1.62600     0.87526    -0.14647
  n-local   377.15807   377.15807   377.15807     0.00000     0.00000     0.00000
  augment    17.15240    17.15240    17.15240     0.00000     0.00000     0.00000
  Kinetic   621.15059   621.87110   621.31090     0.02410    -0.13873     0.13113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.74517     8.74189    10.84019     0.15471     0.82815    -1.04089
  in kB       2.11798     2.74495     3.40382     0.04858     0.26004    -0.32684
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.83 kB
  Total+kin.     4.241       4.707       5.533       0.245       0.264      -0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05055027 eV

  energy  without entropy=     -460.78246001  energy(sigma->0) =     -460.91650514
 
 d Force = 0.5120613E-01[ 0.324E-01, 0.701E-01]  d Energy = 0.5122323E-01-0.171E-04
 d Force = 0.8662760E-01[ 0.455E-01, 0.128E+00]  d Ewald  = 0.8664054E-01-0.129E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1971


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.050550  see above
  kinetic energy EKIN   =         9.821942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.16 K)
  nose potential ES     =       -10.201566
  nose kinetic   EPS    =         0.073614
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356560 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5985
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        804.22        796.45

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    6.0033: real time    6.4098


--------------------------------------- Iteration   3629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5626: real time    1.5631
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7381: real time    1.7796

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4914277E-01  (-0.1252623E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0613069 magnetization 

  free energy =  -0.461099692957E+03  energy without entropy=  -0.460832829615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1161
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0734: real time    1.0737
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8496898E-05  (-0.8476933E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0613171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637

  free energy =  -0.461099701454E+03  energy without entropy=  -0.460832836588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9632: real time    0.9635
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0905: real time    1.1096

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7257586E-07  (-0.1467014E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0613171 magnetization 

  free energy =  -0.461099701526E+03  energy without entropy=  -0.460832837914E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3326: real time    0.3351
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2995
    FORHAR:  cpu time    0.2267: real time    0.2373
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.83481  -628.89958  -623.73406    -1.07945     0.25470    -1.02423
  Hartree     3.74265     3.94617     4.96698    -0.60768    -0.36041    -0.00616
  E(xc)    -439.50587  -439.48493  -439.53634     0.00706     0.00787    -0.00314
  Local      24.89548    24.95400    21.37607     1.81710     0.91124    -0.09755
  n-local   377.09767   377.09767   377.09767     0.00000     0.00000     0.00000
  augment    17.15001    17.15001    17.15001     0.00000     0.00000     0.00000
  Kinetic   621.21276   621.68119   621.27873     0.02578    -0.16400     0.13151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.84640     8.53304    10.68756     0.16281     0.64940    -0.99956
  in kB       2.14977     2.67937     3.35589     0.05112     0.20391    -0.31386
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.77 kB
  Total+kin.     4.261       4.602       5.448       0.240       0.218      -0.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09970153 eV

  energy  without entropy=     -460.83283791  energy(sigma->0) =     -460.96626972
 
 d Force = 0.4915365E-01[ 0.305E-01, 0.678E-01]  d Energy = 0.4915126E-01 0.239E-05
 d Force = 0.7696661E-01[ 0.363E-01, 0.118E+00]  d Ewald  = 0.7697922E-01-0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2403


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0213

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.099702  see above
  kinetic energy EKIN   =         9.680754
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.78 K)
  nose potential ES     =       -10.012252
  nose kinetic   EPS    =         0.075466
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355734 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5580
    FEWALD:  cpu time    0.0239: real time    0.0260

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        804.30        796.84

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time    6.0653: real time    6.5802


--------------------------------------- Iteration   3630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5621: real time    1.5625
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7380: real time    1.7752

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4744942E-01  (-0.1064227E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610171 magnetization 

  free energy =  -0.461147150869E+03  energy without entropy=  -0.460881593916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1116
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0714: real time    1.0718
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7475506E-05  (-0.7451987E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.6509

  free energy =  -0.461147158345E+03  energy without entropy=  -0.460881598020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1083
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9198: real time    0.9200
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0430: real time    1.0572

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4003778E-07  (-0.1389334E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0610242 magnetization 

  free energy =  -0.461147158385E+03  energy without entropy=  -0.460881599733E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.69039  -628.94137  -623.90460    -1.19387     0.06614    -1.01731
  Hartree     3.73070     3.96767     4.94626    -0.66656    -0.36159    -0.02554
  E(xc)    -439.49840  -439.46883  -439.52258     0.00823     0.00899    -0.00319
  Local      24.86073    24.99302    21.49790     1.99945     0.93909    -0.04878
  n-local   377.03924   377.03924   377.03924     0.00000     0.00000     0.00000
  augment    17.14766    17.14766    17.14766     0.00000     0.00000     0.00000
  Kinetic   621.27584   621.49190   621.25028     0.02765    -0.18652     0.13845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.95390     8.31780    10.54267     0.17490     0.46611    -0.95638
  in kB       2.18352     2.61179     3.31039     0.05492     0.14636    -0.30030
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.71 kB
  Total+kin.     4.282       4.496       5.365       0.235       0.171      -0.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.14715838 eV

  energy  without entropy=     -460.88159973  energy(sigma->0) =     -461.01437906
 
 d Force = 0.4741836E-01[ 0.291E-01, 0.658E-01]  d Energy = 0.4745686E-01-0.385E-04
 d Force = 0.6789373E-01[ 0.277E-01, 0.108E+00]  d Ewald  = 0.6790589E-01-0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.147158  see above
  kinetic energy EKIN   =         9.539980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.40 K)
  nose potential ES     =        -9.822321
  nose kinetic   EPS    =         0.074563
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354936 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5707
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        803.95        797.70

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    6.0255: real time    6.4334


--------------------------------------- Iteration   3631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1209
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5623: real time    1.5626
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7381: real time    1.7781

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4605711E-01  (-0.9194768E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0607271 magnetization 

  free energy =  -0.461193215455E+03  energy without entropy=  -0.460929010041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0597: real time    1.0599
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2392: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6930404E-05  (-0.6917382E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0607383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6923
  0.6923

  free energy =  -0.461193222386E+03  energy without entropy=  -0.460929014114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1109
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8961: real time    0.8963
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0218: real time    1.0360

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5313268E-07  (-0.1251374E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0607383 magnetization 

  free energy =  -0.461193222439E+03  energy without entropy=  -0.460929015945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.54860  -628.97556  -624.07170    -1.29743    -0.12155    -1.01376
  Hartree     3.71632     3.99497     4.92810    -0.72232    -0.36115    -0.04512
  E(xc)    -439.49100  -439.45472  -439.50820     0.00928     0.01002    -0.00339
  Local      24.83407    25.01142    21.61616     2.17148     0.95905    -0.00031
  n-local   376.97997   376.97997   376.97997     0.00000     0.00000     0.00000
  augment    17.14535    17.14535    17.14535     0.00000     0.00000     0.00000
  Kinetic   621.33868   621.30499   621.22469     0.02962    -0.20640     0.15152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.06329     8.09493    10.40287     0.19063     0.27997    -0.91105
  in kB       2.21787     2.54180     3.26650     0.05986     0.08791    -0.28607
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.66 kB
  Total+kin.     4.303       4.390       5.283       0.230       0.123      -0.330


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19322244 eV

  energy  without entropy=     -460.92901594  energy(sigma->0) =     -461.06111919
 
 d Force = 0.4604718E-01[ 0.280E-01, 0.641E-01]  d Energy = 0.4606405E-01-0.169E-04
 d Force = 0.5949366E-01[ 0.198E-01, 0.992E-01]  d Ewald  = 0.5950523E-01-0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2223


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.193222  see above
  kinetic energy EKIN   =         9.403345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.16 K)
  nose potential ES     =        -9.635248
  nose kinetic   EPS    =         0.070999
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354127 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5939
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        804.65        797.07

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.990
     LOOP+:  cpu time    5.9892: real time    6.4140


--------------------------------------- Iteration   3632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5855: real time    1.5857
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7616: real time    1.7977

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.4503434E-01  (-0.8633770E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0604476 magnetization 

  free energy =  -0.461238256728E+03  energy without entropy=  -0.460975416462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0916: real time    0.1070
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0606: real time    1.0607
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.2623

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8179098E-05  (-0.8140697E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0604546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.461238264907E+03  energy without entropy=  -0.460975424567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1465
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9425: real time    0.9427
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0596: real time    1.1184

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4336243E-07  (-0.1460624E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0604546 magnetization 

  free energy =  -0.461238264951E+03  energy without entropy=  -0.460975425165E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.41112  -629.00204  -624.23455    -1.38935    -0.30676    -1.01281
  Hartree     3.69791     4.02992     4.91419    -0.77454    -0.35913    -0.06483
  E(xc)    -439.48350  -439.44253  -439.49325     0.01021     0.01091    -0.00367
  Local      24.81836    25.00686    21.72882     2.33170     0.97113     0.04779
  n-local   376.91782   376.91782   376.91782     0.00000     0.00000     0.00000
  augment    17.14304    17.14304    17.14304     0.00000     0.00000     0.00000
  Kinetic   621.39974   621.12315   621.20084     0.03158    -0.22341     0.16990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.17077     7.86474    10.26541     0.20961     0.09274    -0.86362
  in kB       2.25162     2.46952     3.22333     0.06582     0.02912    -0.27118
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.60 kB
  Total+kin.     4.323       4.284       5.204       0.226       0.076      -0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.23826495 eV

  energy  without entropy=     -460.97542516  energy(sigma->0) =     -461.10684506
 
 d Force = 0.4503068E-01[ 0.272E-01, 0.629E-01]  d Energy = 0.4504251E-01-0.118E-04
 d Force = 0.5182470E-01[ 0.126E-01, 0.910E-01]  d Ewald  = 0.5183590E-01-0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.238265  see above
  kinetic energy EKIN   =         9.274248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.15 K)
  nose potential ES     =        -9.454405
  nose kinetic   EPS    =         0.065079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353343 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5723
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        804.77        798.01

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.991
     LOOP+:  cpu time    6.0553: real time    6.4756


--------------------------------------- Iteration   3633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1215
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5699: real time    1.5703
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7460: real time    1.7873

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4434277E-01  (-0.8836387E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0601627 magnetization 

  free energy =  -0.461282607678E+03  energy without entropy=  -0.461021120353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0622: real time    1.0624
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8601926E-05  (-0.8573406E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0601717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709

  free energy =  -0.461282616280E+03  energy without entropy=  -0.461021128884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1445
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9172: real time    0.9174
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0266: real time    1.0912

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5253787E-07  (-0.1454508E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0601717 magnetization 

  free energy =  -0.461282616333E+03  energy without entropy=  -0.461021129859E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2171: real time    0.2172
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.27950  -629.02065  -624.39244    -1.46903    -0.48798    -1.01371
  Hartree     3.67625     4.07030     4.90284    -0.82290    -0.35579    -0.08462
  E(xc)    -439.47583  -439.43193  -439.47834     0.01105     0.01165    -0.00400
  Local      24.81374    24.98153    21.83729     2.47896     0.97576     0.09534
  n-local   376.86732   376.86732   376.86732     0.00000     0.00000     0.00000
  augment    17.14075    17.14075    17.14075     0.00000     0.00000     0.00000
  Kinetic   621.45779   620.94759   621.17830     0.03346    -0.23773     0.19299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.28905     7.64343    10.14424     0.23152    -0.09408    -0.81400
  in kB       2.28876     2.40003     3.18529     0.07270    -0.02954    -0.25560
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.55 kB
  Total+kin.     4.347       4.184       5.131       0.222       0.028      -0.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.28261633 eV

  energy  without entropy=     -461.02112986  energy(sigma->0) =     -461.15187310
 
 d Force = 0.4434288E-01[ 0.267E-01, 0.620E-01]  d Energy = 0.4435138E-01-0.851E-05
 d Force = 0.4488748E-01[ 0.616E-02, 0.836E-01]  d Ewald  = 0.4489801E-01-0.105E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2118


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.282616  see above
  kinetic energy EKIN   =         9.155706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.46 K)
  nose potential ES     =        -9.282977
  nose kinetic   EPS    =         0.057279
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352608 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5734
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        804.80        797.62

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
     LOOP+:  cpu time    6.0150: real time    6.5903


--------------------------------------- Iteration   3634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1194
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5815: real time    1.5817
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.7968

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4390451E-01  (-0.7730918E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0598779 magnetization 

  free energy =  -0.461326520787E+03  energy without entropy=  -0.461066347914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1156
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0724: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2819

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7739394E-05  (-0.7721272E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0598941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237

  free energy =  -0.461326528526E+03  energy without entropy=  -0.461066355979E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9302: real time    0.9304
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0551: real time    1.0701

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6616938E-07  (-0.1274149E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0598941 magnetization 

  free energy =  -0.461326528592E+03  energy without entropy=  -0.461066356334E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.15524  -629.03127  -624.54477    -1.53604    -0.66386    -1.01568
  Hartree     3.65038     4.11791     4.89562    -0.86702    -0.35118    -0.10434
  E(xc)    -439.46807  -439.42234  -439.46427     0.01179     0.01221    -0.00436
  Local      24.82206    24.93336    21.93976     2.61222     0.97313     0.14210
  n-local   376.81673   376.81673   376.81673     0.00000     0.00000     0.00000
  augment    17.13855    17.13855    17.13855     0.00000     0.00000     0.00000
  Kinetic   621.51210   620.78042   621.15624     0.03508    -0.24928     0.21987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40503     7.42187    10.02637     0.25602    -0.27899    -0.76241
  in kB       2.32517     2.33046     3.14827     0.08039    -0.08760    -0.23940
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.51 kB
  Total+kin.     4.372       4.088       5.061       0.219      -0.019      -0.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32652859 eV

  energy  without entropy=     -461.06635633  energy(sigma->0) =     -461.19644246
 
 d Force = 0.4392257E-01[ 0.264E-01, 0.614E-01]  d Energy = 0.4391226E-01 0.103E-04
 d Force = 0.3866721E-01[ 0.377E-03, 0.770E-01]  d Ewald  = 0.3867748E-01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2160


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.326529  see above
  kinetic energy EKIN   =         9.050288
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.19 K)
  nose potential ES     =        -9.123890
  nose kinetic   EPS    =         0.048206
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351924 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5891
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.42 KBytes
  max/ min on nodes  :        803.98        797.38

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
     LOOP+:  cpu time    6.0550: real time    6.5871


--------------------------------------- Iteration   3635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5619: real time    1.5622
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7378: real time    1.7758

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4373678E-01  (-0.7515754E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596164 magnetization 

  free energy =  -0.461370265303E+03  energy without entropy=  -0.461111345809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1229
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2679: real time    1.2888

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7442137E-05  (-0.7423742E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

  free energy =  -0.461370272745E+03  energy without entropy=  -0.461111353050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1161
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9079: real time    0.9082
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0337: real time    1.0520

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5471838E-07  (-0.1274256E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0596297 magnetization 

  free energy =  -0.461370272799E+03  energy without entropy=  -0.461111353945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.03971  -629.03369  -624.69099    -1.59007    -0.83315    -1.01796
  Hartree     3.62101     4.17045     4.89108    -0.90676    -0.34544    -0.12384
  E(xc)    -439.46038  -439.41297  -439.45172     0.01247     0.01258    -0.00478
  Local      24.84336    24.86488    22.03724     2.73080     0.96360     0.18776
  n-local   376.75934   376.75934   376.75934     0.00000     0.00000     0.00000
  augment    17.13645    17.13645    17.13645     0.00000     0.00000     0.00000
  Kinetic   621.56155   620.62241   621.13486     0.03629    -0.25841     0.24984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.51013     7.19537     9.90477     0.28274    -0.46082    -0.70898
  in kB       2.35818     2.25934     3.11009     0.08878    -0.14470    -0.22262
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.46 kB
  Total+kin.     4.395       3.995       4.993       0.217      -0.066      -0.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.37027280 eV

  energy  without entropy=     -461.11135394  energy(sigma->0) =     -461.24081337
 
 d Force = 0.4375190E-01[ 0.265E-01, 0.611E-01]  d Energy = 0.4374421E-01 0.769E-05
 d Force = 0.3309724E-01[-0.481E-02, 0.710E-01]  d Ewald  = 0.3310673E-01-0.949E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2179


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.370273  see above
  kinetic energy EKIN   =         8.960158
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.39 K)
  nose potential ES     =        -8.979746
  nose kinetic   EPS    =         0.038532
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351328 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.6334
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.30 KBytes
  max/ min on nodes  :        804.06        797.38

    ORTHCH:  cpu time    0.1028: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    6.0401: real time    6.4910


--------------------------------------- Iteration   3636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6094: real time    1.6098
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7859: real time    1.8272

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.4385300E-01  (-0.7990696E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0593726 magnetization 

  free energy =  -0.461414125744E+03  energy without entropy=  -0.461156378176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0614
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9223919E-05  (-0.9202527E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0593778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.6810

  free energy =  -0.461414134967E+03  energy without entropy=  -0.461156388532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1100
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9290: real time    0.9293
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0512: real time    1.0695

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6854134E-07  (-0.1531504E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0593778 magnetization 

  free energy =  -0.461414135036E+03  energy without entropy=  -0.461156387946E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -628.93420  -629.02770  -624.83059    -1.63094    -0.99478    -1.01985
  Hartree     3.58740     4.22942     4.89043    -0.94194    -0.33864    -0.14304
  E(xc)    -439.45297  -439.40314  -439.44080     0.01307     0.01279    -0.00529
  Local      24.87916    24.77462    22.12798     2.83426     0.94749     0.23208
  n-local   376.71142   376.71142   376.71142     0.00000     0.00000     0.00000
  augment    17.13443    17.13443    17.13443     0.00000     0.00000     0.00000
  Kinetic   621.60517   620.47487   621.11395     0.03691    -0.26526     0.28208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61893     6.98243     9.79533     0.31137    -0.63840    -0.65401
  in kB       2.39234     2.19248     3.07573     0.09777    -0.20046    -0.20536
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.42 kB
  Total+kin.     4.421       3.911       4.933       0.214      -0.111      -0.253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.41413504 eV

  energy  without entropy=     -461.15638795  energy(sigma->0) =     -461.28526149
 
 d Force = 0.4386691E-01[ 0.267E-01, 0.610E-01]  d Energy = 0.4386224E-01 0.468E-05
 d Force = 0.2809798E-01[-0.947E-02, 0.657E-01]  d Ewald  = 0.2810696E-01-0.897E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.414135  see above
  kinetic energy EKIN   =         8.887128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.12 K)
  nose potential ES     =        -8.852770
  nose kinetic   EPS    =         0.028942
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350836 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5787
    FEWALD:  cpu time    0.0242: real time    0.0247

 real space projection operators:
  total allocation   :       6396.48 KBytes
  max/ min on nodes  :        802.70        796.72

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0906: real time    6.4788


--------------------------------------- Iteration   3637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1245
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6066: real time    1.6068
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7826: real time    1.8278

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.4426929E-01  (-0.8553373E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0591303 magnetization 

  free energy =  -0.461458404257E+03  energy without entropy=  -0.461201729487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1158
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0606: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2690

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1053087E-04  (-0.1049323E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0591336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245

  free energy =  -0.461458414787E+03  energy without entropy=  -0.461201738716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1062
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9570: real time    0.9572
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0809: real time    1.0924

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.8178404E-07  (-0.1753982E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0591336 magnetization 

  free energy =  -0.461458414869E+03  energy without entropy=  -0.461201739474E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.83989  -629.01304  -624.96312    -1.65860    -1.14777    -1.02068
  Hartree     3.55009     4.29294     4.89264    -0.97252    -0.33101    -0.16186
  E(xc)    -439.44592  -439.39240  -439.43107     0.01357     0.01286    -0.00590
  Local      24.92959    24.66498    22.21216     2.92237     0.92537     0.27479
  n-local   376.66366   376.66366   376.66366     0.00000     0.00000     0.00000
  augment    17.13246    17.13246    17.13246     0.00000     0.00000     0.00000
  Kinetic   621.64166   620.33800   621.09444     0.03689    -0.27027     0.31597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72015     6.77511     9.68968     0.34170    -0.81082    -0.59769
  in kB       2.42412     2.12738     3.04255     0.10730    -0.25460    -0.18767
  external pressure =        2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.39 kB
  Total+kin.     4.448       3.833       4.877       0.213      -0.154      -0.236


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45841487 eV

  energy  without entropy=     -461.20173947  energy(sigma->0) =     -461.33007717
 
 d Force = 0.4425034E-01[ 0.273E-01, 0.612E-01]  d Energy = 0.4427983E-01-0.295E-04
 d Force = 0.2355275E-01[-0.138E-01, 0.609E-01]  d Ewald  = 0.2356126E-01-0.851E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2127


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.458415  see above
  kinetic energy EKIN   =         8.832619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.42 K)
  nose potential ES     =        -8.744766
  nose kinetic   EPS    =         0.020072
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350490 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6181
    FEWALD:  cpu time    0.0244: real time    0.0253

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        803.87        796.99

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.1013: real time    6.5336


--------------------------------------- Iteration   3638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5409: real time    1.5413
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7172: real time    1.7551

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.4482161E-01  (-0.8306413E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0588999 magnetization 

  free energy =  -0.461503236402E+03  energy without entropy=  -0.461247514675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0739: real time    1.0745
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2559: real time    1.2845

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7494018E-05  (-0.7485328E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0589030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.461503243896E+03  energy without entropy=  -0.461247523379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0928: real time    0.1091
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9252: real time    0.9254
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0464: real time    1.0637

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.7012841E-07  (-0.1279117E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0589030 magnetization 

  free energy =  -0.461503243966E+03  energy without entropy=  -0.461247522383E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3329: real time    0.3347
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.75787  -628.98941  -625.08813    -1.67310    -1.29128    -1.01984
  Hartree     3.50880     4.36238     4.89872    -0.99834    -0.32256    -0.18020
  E(xc)    -439.43920  -439.38079  -439.42182     0.01397     0.01277    -0.00665
  Local      24.99544    24.53500    22.28793     2.99494     0.89748     0.31557
  n-local   376.62388   376.62388   376.62388     0.00000     0.00000     0.00000
  augment    17.13061    17.13061    17.13061     0.00000     0.00000     0.00000
  Kinetic   621.67021   620.21264   621.07668     0.03590    -0.27357     0.35068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.82039     6.58283     9.59638     0.37337    -0.97716    -0.54043
  in kB       2.45560     2.06701     3.01326     0.11724    -0.30683    -0.16970
  external pressure =        2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.36 kB
  Total+kin.     4.476       3.766       4.829       0.211      -0.196      -0.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50324397 eV

  energy  without entropy=     -461.24752238  energy(sigma->0) =     -461.37538317
 
 d Force = 0.4484416E-01[ 0.280E-01, 0.617E-01]  d Energy = 0.4482910E-01 0.151E-04
 d Force = 0.1933806E-01[-0.178E-01, 0.565E-01]  d Ewald  = 0.1934673E-01-0.867E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.503244  see above
  kinetic energy EKIN   =         8.797638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.34 K)
  nose potential ES     =        -8.657077
  nose kinetic   EPS    =         0.012461
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350222 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.6360
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6401.37 KBytes
  max/ min on nodes  :        804.69        796.95

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0066: real time    6.4662


--------------------------------------- Iteration   3639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5720: real time    1.5724
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    1.7474: real time    1.7943

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4551189E-01  (-0.8314117E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0586886 magnetization 

  free energy =  -0.461548755782E+03  energy without entropy=  -0.461293858737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0959: real time    1.0962
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2793: real time    1.2991

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6102860E-05  (-0.6083701E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0586863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6200
  0.6200

  free energy =  -0.461548761885E+03  energy without entropy=  -0.461293863979E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1066
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9528: real time    0.9533
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0717: real time    1.0889

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2739853E-07  (-0.1129579E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0586863 magnetization 

  free energy =  -0.461548761912E+03  energy without entropy=  -0.461293865031E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2173: real time    0.2174
    FORNL :  cpu time    0.3353: real time    0.3359
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.68910  -628.95644  -625.20517    -1.67462    -1.42458    -1.01683
  Hartree     3.46394     4.43562     4.90773    -1.01934    -0.31345    -0.19782
  E(xc)    -439.43265  -439.36879  -439.41244     0.01427     0.01250    -0.00751
  Local      25.07665    24.38763    22.35515     3.05193     0.86438     0.35396
  n-local   376.58861   376.58861   376.58861     0.00000     0.00000     0.00000
  augment    17.12886    17.12886    17.12886     0.00000     0.00000     0.00000
  Kinetic   621.68988   620.09840   621.06203     0.03390    -0.27561     0.38555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91470     6.40239     9.51327     0.40614    -1.13676    -0.48265
  in kB       2.48521     2.01035     2.98716     0.12753    -0.35694    -0.15155
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.33 kB
  Total+kin.     4.506       3.707       4.789       0.210      -0.236      -0.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54876191 eV

  energy  without entropy=     -461.29386503  energy(sigma->0) =     -461.42131347
 
 d Force = 0.4552620E-01[ 0.287E-01, 0.623E-01]  d Energy = 0.4551795E-01 0.825E-05
 d Force = 0.1530232E-01[-0.217E-01, 0.523E-01]  d Ewald  = 0.1531019E-01-0.787E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2596


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.548762  see above
  kinetic energy EKIN   =         8.782728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.87 K)
  nose potential ES     =        -8.590568
  nose kinetic   EPS    =         0.006512
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350090 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.6115
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        804.61        796.99

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0861: real time    6.5810


--------------------------------------- Iteration   3640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1190
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.4196: real time    1.4199
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5955: real time    1.6344

 eigenvalue-minimisations  :   788
 total energy-change (2. order) :-0.4627104E-01  (-0.8149018E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0584818 magnetization 

  free energy =  -0.461595032928E+03  energy without entropy=  -0.461340819510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1168
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0725: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3635937E-05  (-0.3610967E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0584743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6730
  0.6730

  free energy =  -0.461595036564E+03  energy without entropy=  -0.461340827260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8580: real time    0.8581
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9809: real time    0.9994

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.8540610E-08  (-0.7868531E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0584743 magnetization 

  free energy =  -0.461595036556E+03  energy without entropy=  -0.461340825038E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3335: real time    0.3336
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.63444  -628.91375  -625.31381    -1.66342    -1.54705    -1.01118
  Hartree     3.41536     4.51407     4.92060    -1.03564    -0.30383    -0.21471
  E(xc)    -439.42607  -439.35722  -439.40262     0.01450     0.01203    -0.00843
  Local      25.17352    24.22200    22.41192     3.09367     0.82660     0.38968
  n-local   376.54873   376.54873   376.54873     0.00000     0.00000     0.00000
  augment    17.12715    17.12715    17.12715     0.00000     0.00000     0.00000
  Kinetic   621.70024   619.99555   621.05083     0.03071    -0.27659     0.41992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.99300     6.22505     9.43130     0.43982    -1.28884    -0.42472
  in kB       2.50980     1.95466     2.96142     0.13810    -0.40470    -0.13336
  external pressure =        2.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.31 kB
  Total+kin.     4.534       3.655       4.754       0.209      -0.274      -0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.59503656 eV

  energy  without entropy=     -461.34082504  energy(sigma->0) =     -461.46793080
 
 d Force = 0.4627065E-01[ 0.296E-01, 0.630E-01]  d Energy = 0.4627464E-01-0.399E-05
 d Force = 0.1128717E-01[-0.257E-01, 0.482E-01]  d Ewald  = 0.1129451E-01-0.734E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2552


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.595037  see above
  kinetic energy EKIN   =         8.788082
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.04 K)
  nose potential ES     =        -8.545607
  nose kinetic   EPS    =         0.002460
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350103 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3803: real time    0.5542
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.77        796.99

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8252: real time    6.2273


--------------------------------------- Iteration   3641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1181
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5336: real time    1.5339
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7096: real time    1.7485

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4700105E-01  (-0.8544163E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0582708 magnetization 

  free energy =  -0.461642037610E+03  energy without entropy=  -0.461388363741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0617: real time    1.0619
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2477: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6286947E-05  (-0.6267864E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0582634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878

  free energy =  -0.461642043897E+03  energy without entropy=  -0.461388372542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8986: real time    0.8989
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0141: real time    1.0396

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4316325E-07  (-0.1071868E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0582634 magnetization 

  free energy =  -0.461642043940E+03  energy without entropy=  -0.461388372618E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0673
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2957: real time    0.2958
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.59464  -628.86091  -625.41360    -1.63984    -1.65818    -1.00255
  Hartree     3.36337     4.59611     4.93687    -1.04718    -0.29374    -0.23074
  E(xc)    -439.41927  -439.34685  -439.39248     0.01464     0.01139    -0.00935
  Local      25.28576    24.04053    22.45756     3.12025     0.78455     0.42241
  n-local   376.51201   376.51201   376.51201     0.00000     0.00000     0.00000
  augment    17.12545    17.12545    17.12545     0.00000     0.00000     0.00000
  Kinetic   621.70064   619.90365   621.04449     0.02635    -0.27678     0.45316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06183     6.05849     9.35882     0.47422    -1.43277    -0.36707
  in kB       2.53141     1.90236     2.93866     0.14890    -0.44989    -0.11526
  external pressure =        2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.30 kB
  Total+kin.     4.562       3.611       4.726       0.208      -0.309      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64204394 eV

  energy  without entropy=     -461.38837262  energy(sigma->0) =     -461.51520828
 
 d Force = 0.4697795E-01[ 0.302E-01, 0.637E-01]  d Energy = 0.4700738E-01-0.294E-04
 d Force = 0.7142520E-02[-0.298E-01, 0.441E-01]  d Ewald  = 0.7149538E-02-0.702E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2735


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.642044  see above
  kinetic energy EKIN   =         8.813472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.83 K)
  nose potential ES     =        -8.522062
  nose kinetic   EPS    =         0.000363
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350271 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.5721
    FEWALD:  cpu time    0.0233: real time    0.0267

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        805.08        796.52

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9623: real time    6.4336


--------------------------------------- Iteration   3642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0279
     EDDAV:  cpu time    1.5136: real time    1.5138
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6891: real time    1.7323

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.4748039E-01  (-0.8147716E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0580671 magnetization 

  free energy =  -0.461689524290E+03  energy without entropy=  -0.461436236539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0623: real time    1.0625
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2463: real time    1.2685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5112041E-05  (-0.5084203E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0580615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579

  free energy =  -0.461689529402E+03  energy without entropy=  -0.461436247803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1138
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8633: real time    0.8645
       DOS:  cpu time    0.0023: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.9901: real time    1.0092

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1812350E-07  (-0.8790718E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0580615 magnetization 

  free energy =  -0.461689529420E+03  energy without entropy=  -0.461436245252E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.57033  -628.79749  -625.50405    -1.60432    -1.75757    -0.99066
  Hartree     3.30831     4.68285     4.95682    -1.05417    -0.28332    -0.24588
  E(xc)    -439.41223  -439.33823  -439.38241     0.01468     0.01066    -0.01017
  Local      25.41291    23.84265    22.49096     3.13224     0.73875     0.45189
  n-local   376.47013   376.47013   376.47013     0.00000     0.00000     0.00000
  augment    17.12383    17.12383    17.12383     0.00000     0.00000     0.00000
  Kinetic   621.69089   619.82330   621.04352     0.02067    -0.27644     0.48463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11201     5.89555     9.28731     0.50910    -1.56791    -0.31019
  in kB       2.54717     1.85120     2.91621     0.15986    -0.49232    -0.09740
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.29 kB
  Total+kin.     4.587       3.574       4.702       0.207      -0.342      -0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.68952942 eV

  energy  without entropy=     -461.43624525  energy(sigma->0) =     -461.56288734
 
 d Force = 0.4745914E-01[ 0.306E-01, 0.643E-01]  d Energy = 0.4748548E-01-0.263E-04
 d Force = 0.2713477E-02[-0.344E-01, 0.398E-01]  d Ewald  = 0.2719901E-02-0.642E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2554


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.689529  see above
  kinetic energy EKIN   =         8.858164
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.22 K)
  nose potential ES     =        -8.519305
  nose kinetic   EPS    =         0.000105
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350566 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3809: real time    0.5591
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        805.43        796.17

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9287: real time    6.3535


--------------------------------------- Iteration   3643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1190
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4047: real time    1.4049
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5803: real time    1.6201

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.4771073E-01  (-0.7931800E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0578855 magnetization 

  free energy =  -0.461737240134E+03  energy without entropy=  -0.461484185665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0489: real time    1.0493
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2254: real time    1.2569

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3407348E-05  (-0.3393406E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0578757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7145
  0.7145

  free energy =  -0.461737243542E+03  energy without entropy=  -0.461484191809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1175: real time    0.1850
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8072: real time    0.8074
       DOS:  cpu time    0.0022: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time    0.9530: real time    1.0375

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1982471E-07  (-0.6248030E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0578757 magnetization 

  free energy =  -0.461737243561E+03  energy without entropy=  -0.461484192337E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3327: real time    0.3362
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2996
    FORHAR:  cpu time    0.2272: real time    0.2356
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.56202  -628.72304  -625.58466    -1.55741    -1.84488    -0.97534
  Hartree     3.25020     4.77266     4.98052    -1.05666    -0.27263    -0.25996
  E(xc)    -439.40516  -439.33153  -439.37293     0.01465     0.00990    -0.01083
  Local      25.55477    23.63073    22.51076     3.13003     0.68968     0.47777
  n-local   376.43649   376.43649   376.43649     0.00000     0.00000     0.00000
  augment    17.12231    17.12231    17.12231     0.00000     0.00000     0.00000
  Kinetic   621.67062   619.75423   621.04937     0.01367    -0.27572     0.51376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15571     5.75036     9.23037     0.54429    -1.69366    -0.25461
  in kB       2.56089     1.80561     2.89833     0.17091    -0.53181    -0.07995
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.28 kB
  Total+kin.     4.612       3.547       4.688       0.206      -0.373      -0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73724356 eV

  energy  without entropy=     -461.48419234  energy(sigma->0) =     -461.61071795
 
 d Force = 0.4771680E-01[ 0.308E-01, 0.646E-01]  d Energy = 0.4771414E-01 0.266E-05
 d Force =-0.2157237E-02[-0.394E-01, 0.351E-01]  d Ewald  =-0.2150886E-02-0.635E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.3978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0135

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.737244  see above
  kinetic energy EKIN   =         8.921109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.17 K)
  nose potential ES     =        -8.536234
  nose kinetic   EPS    =         0.001417
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350952 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3793: real time    0.5703
    FEWALD:  cpu time    0.0233: real time    0.0281

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        805.00        796.52

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.7390: real time    6.5254


--------------------------------------- Iteration   3644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1319
    SETDIJ:  cpu time    0.0260: real time    0.0271
     EDDAV:  cpu time    1.5650: real time    1.5657
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7412: real time    1.7942

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4766089E-01  (-0.8737522E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0577099 magnetization 

  free energy =  -0.461784904432E+03  energy without entropy=  -0.461531925784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0591: real time    1.0593
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2562: real time    1.2729

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8840797E-05  (-0.8815208E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0576985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.461784913273E+03  energy without entropy=  -0.461531941595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9069: real time    0.9072
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0307: real time    1.0525

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5477068E-07  (-0.1397535E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0576985 magnetization 

  free energy =  -0.461784913328E+03  energy without entropy=  -0.461531938496E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0696: real time    0.0696
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2979
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.57007  -628.63714  -625.65490    -1.49971    -1.91991    -0.95649
  Hartree     3.18966     4.86657     5.00824    -1.05480    -0.26173    -0.27292
  E(xc)    -439.39841  -439.32660  -439.36423     0.01458     0.00915    -0.01133
  Local      25.71042    23.40416    22.51578     3.11426     0.63779     0.49984
  n-local   376.40503   376.40503   376.40503     0.00000     0.00000     0.00000
  augment    17.12086    17.12086    17.12086     0.00000     0.00000     0.00000
  Kinetic   621.63976   619.69704   621.06222     0.00515    -0.27486     0.53998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.18575     5.61842     9.18151     0.57948    -1.80955    -0.20092
  in kB       2.57032     1.76418     2.88299     0.18196    -0.56820    -0.06309
  external pressure =        2.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.28 kB
  Total+kin.     4.636       3.529       4.680       0.205      -0.400      -0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78491333 eV

  energy  without entropy=     -461.53193850  energy(sigma->0) =     -461.65842591
 
 d Force = 0.4767044E-01[ 0.306E-01, 0.647E-01]  d Energy = 0.4766977E-01 0.670E-06
 d Force =-0.7603439E-02[-0.451E-01, 0.299E-01]  d Ewald  =-0.7598005E-02-0.543E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2505


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.784913  see above
  kinetic energy EKIN   =         9.000854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.65 K)
  nose potential ES     =        -8.571294
  nose kinetic   EPS    =         0.003903
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351451 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3805: real time    0.5591
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        805.35        796.56

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0248: real time    6.4509


--------------------------------------- Iteration   3645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1177
    SETDIJ:  cpu time    0.0312: real time    0.0314
     EDDAV:  cpu time    1.5728: real time    1.5731
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7547: real time    1.7933

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4722346E-01  (-0.8428327E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0575465 magnetization 

  free energy =  -0.461832136731E+03  energy without entropy=  -0.461579082837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1128
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0834: real time    1.0836
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2700: real time    1.2899

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6843460E-05  (-0.6826045E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0575314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6437
  0.6437

  free energy =  -0.461832143574E+03  energy without entropy=  -0.461579089350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9646: real time    0.9648
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0890: real time    1.1068

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5184938E-07  (-0.1085384E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0575314 magnetization 

  free energy =  -0.461832143626E+03  energy without entropy=  -0.461579091010E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.59473  -628.53942  -625.71421    -1.43192    -1.98249    -0.93408
  Hartree     3.12677     4.96281     5.03994    -1.04868    -0.25074    -0.28471
  E(xc)    -439.39229  -439.32304  -439.35624     0.01450     0.00840    -0.01173
  Local      25.87948    23.16541    22.50477     3.08548     0.58372     0.51792
  n-local   376.37689   376.37689   376.37689     0.00000     0.00000     0.00000
  augment    17.11948    17.11948    17.11948     0.00000     0.00000     0.00000
  Kinetic   621.59770   619.65157   621.08352    -0.00484    -0.27399     0.56277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20181     5.50223     9.14267     0.61455    -1.91509    -0.14983
  in kB       2.57536     1.72770     2.87079     0.19297    -0.60134    -0.04705
  external pressure =        2.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.29 kB
  Total+kin.     4.657       3.520       4.679       0.204      -0.425      -0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83214363 eV

  energy  without entropy=     -461.57909101  energy(sigma->0) =     -461.70561732
 
 d Force = 0.4721717E-01[ 0.300E-01, 0.644E-01]  d Energy = 0.4723030E-01-0.131E-04
 d Force =-0.1375082E-01[-0.516E-01, 0.241E-01]  d Ewald  =-0.1374592E-01-0.490E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.2459


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.832144  see above
  kinetic energy EKIN   =         9.095512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.59 K)
  nose potential ES     =        -8.622518
  nose kinetic   EPS    =         0.007088
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352061 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3810: real time    0.5772
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        805.59        796.99

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1099: real time    6.5298


--------------------------------------- Iteration   3646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4968: real time    1.4970
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6743: real time    1.7087

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4627748E-01  (-0.8271568E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0573987 magnetization 

  free energy =  -0.461878421052E+03  energy without entropy=  -0.461625136196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0731: real time    1.0733
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2612: real time    1.2813

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4684321E-05  (-0.4665674E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0573807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  0.6520

  free energy =  -0.461878425737E+03  energy without entropy=  -0.461625146551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    0.8404: real time    0.8411
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9682: real time    0.9890

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2916568E-07  (-0.8702374E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0573807 magnetization 

  free energy =  -0.461878425766E+03  energy without entropy=  -0.461625143618E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2278: real time    0.2287
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.63609  -628.42956  -625.76203    -1.35482    -2.03257    -0.90816
  Hartree     3.06228     5.06272     5.07582    -1.03856    -0.23970    -0.29527
  E(xc)    -439.38706  -439.32041  -439.34883     0.01442     0.00763    -0.01211
  Local      26.06061    22.91357    22.47662     3.04460     0.52798     0.53185
  n-local   376.35658   376.35658   376.35658     0.00000     0.00000     0.00000
  augment    17.11826    17.11826    17.11826     0.00000     0.00000     0.00000
  Kinetic   621.54490   619.61872   621.11340    -0.01647    -0.27329     0.58159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20799     5.40838     9.11833     0.64918    -2.00995    -0.10210
  in kB       2.57730     1.69823     2.86315     0.20384    -0.63112    -0.03206
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.30 kB
  Total+kin.     4.677       3.522       4.686       0.203      -0.447      -0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.87842577 eV

  energy  without entropy=     -461.62514362  energy(sigma->0) =     -461.75178469
 
 d Force = 0.4627795E-01[ 0.289E-01, 0.637E-01]  d Energy = 0.4628214E-01-0.419E-05
 d Force =-0.2068712E-01[-0.589E-01, 0.175E-01]  d Ewald  =-0.2068283E-01-0.429E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2361


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.878426  see above
  kinetic energy EKIN   =         9.202784
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.93 K)
  nose potential ES     =        -8.687568
  nose kinetic   EPS    =         0.010466
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352744 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3800: real time    0.5588
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        805.94        797.38

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8915: real time    6.2790


--------------------------------------- Iteration   3647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5972: real time    1.5975
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7745: real time    1.8134

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.4477859E-01  (-0.9867543E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0572703 magnetization 

  free energy =  -0.461923204329E+03  energy without entropy=  -0.461669544438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1188
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0724
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9685392E-05  (-0.9657527E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0572542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5970
  0.5970

  free energy =  -0.461923214014E+03  energy without entropy=  -0.461669555966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9525: real time    0.9531
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0794: real time    1.0968

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8694815E-07  (-0.1498336E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0572542 magnetization 

  free energy =  -0.461923214101E+03  energy without entropy=  -0.461669557103E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.69406  -628.30736  -625.79777    -1.26925    -2.07018    -0.87888
  Hartree     2.99618     5.16457     5.11617    -1.02474    -0.22861    -0.30455
  E(xc)    -439.38294  -439.31843  -439.34224     0.01430     0.00685    -0.01249
  Local      26.25320    22.65102    22.42991     2.99246     0.47097     0.54152
  n-local   376.33941   376.33941   376.33941     0.00000     0.00000     0.00000
  augment    17.11721    17.11721    17.11721     0.00000     0.00000     0.00000
  Kinetic   621.48150   619.59848   621.15289    -0.02977    -0.27265     0.59613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.19901     5.33342     9.10410     0.68301    -2.09363    -0.05827
  in kB       2.57448     1.67469     2.85868     0.21446    -0.65740    -0.01830
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.31 kB
  Total+kin.     4.693       3.533       4.699       0.202      -0.467      -0.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.92321410 eV

  energy  without entropy=     -461.66955710  energy(sigma->0) =     -461.79638560
 
 d Force = 0.4476045E-01[ 0.271E-01, 0.624E-01]  d Energy = 0.4478834E-01-0.279E-04
 d Force =-0.2848315E-01[-0.670E-01, 0.101E-01]  d Ewald  =-0.2847945E-01-0.371E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.923214  see above
  kinetic energy EKIN   =         9.319947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.57 K)
  nose potential ES     =        -8.763797
  nose kinetic   EPS    =         0.013551
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353513 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3819: real time    0.7133
    FEWALD:  cpu time    0.0235: real time    0.0239

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        805.27        797.15

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    6.1190: real time    6.6377


--------------------------------------- Iteration   3648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5266: real time    1.5269
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7034: real time    1.7431

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4268915E-01  (-0.9247127E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0571755 magnetization 

  free energy =  -0.461965903165E+03  energy without entropy=  -0.461711727960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1227
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0608: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0611: real time    0.0617
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2431: real time    1.2799

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6283816E-05  (-0.6256148E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0571540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.461965909449E+03  energy without entropy=  -0.461711741256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1118
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9411: real time    0.9413
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0658: real time    1.0821

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2824800E-07  (-0.9727239E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0571540 magnetization 

  free energy =  -0.461965909478E+03  energy without entropy=  -0.461711738059E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0693: real time    0.0693
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.76842  -628.17274  -625.82089    -1.17613    -2.09543    -0.84641
  Hartree     2.92956     5.26938     5.16067    -1.00728    -0.21759    -0.31255
  E(xc)    -439.38010  -439.31704  -439.33714     0.01416     0.00607    -0.01286
  Local      26.45515    22.37726    22.36451     2.92977     0.41333     0.54693
  n-local   376.31981   376.31981   376.31981     0.00000     0.00000     0.00000
  augment    17.11638    17.11638    17.11638     0.00000     0.00000     0.00000
  Kinetic   621.40849   619.59158   621.20134    -0.04491    -0.27224     0.60594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16939     5.27314     9.09321     0.71561    -2.16586    -0.01895
  in kB       2.56518     1.65576     2.85526     0.22470    -0.68008    -0.00595
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.32 kB
  Total+kin.     4.703       3.551       4.716       0.200      -0.483      -0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.96590948 eV

  energy  without entropy=     -461.71173806  energy(sigma->0) =     -461.83882377
 
 d Force = 0.4266889E-01[ 0.248E-01, 0.605E-01]  d Energy = 0.4269538E-01-0.265E-04
 d Force =-0.3715684E-01[-0.761E-01, 0.180E-02]  d Ewald  =-0.3715366E-01-0.319E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.965909  see above
  kinetic energy EKIN   =         9.443972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.42 K)
  nose potential ES     =        -8.848313
  nose kinetic   EPS    =         0.015928
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354323 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3822: real time    0.9682
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        805.51        796.95

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0090: real time    6.7941


--------------------------------------- Iteration   3649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1143
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4025: real time    1.4027
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5798: real time    1.6136

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.3993587E-01  (-0.8745438E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0571070 magnetization 

  free energy =  -0.462005845320E+03  energy without entropy=  -0.461751030761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1095
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0949: real time    1.0951
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2826: real time    1.2986

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.4191717E-05  (-0.4183648E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0570861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.462005849511E+03  energy without entropy=  -0.461751036464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1087
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8286: real time    0.8288
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9557: real time    0.9661

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3234481E-07  (-0.7268617E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0570861 magnetization 

  free energy =  -0.462005849544E+03  energy without entropy=  -0.461751037765E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.85871  -628.02580  -625.83084    -1.07644    -2.10850    -0.81100
  Hartree     2.86237     5.37535     5.20983    -0.98650    -0.20675    -0.31917
  E(xc)    -439.37859  -439.31644  -439.33440     0.01403     0.00530    -0.01324
  Local      26.66544    22.09484    22.27920     2.85749     0.35560     0.54803
  n-local   376.31583   376.31583   376.31583     0.00000     0.00000     0.00000
  augment    17.11582    17.11582    17.11582     0.00000     0.00000     0.00000
  Kinetic   621.32678   619.59795   621.25902    -0.06188    -0.27176     0.61080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.13745     5.24606     9.10297     0.74669    -2.22611     0.01542
  in kB       2.55516     1.64726     2.85833     0.23446    -0.69900     0.00484
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.34 kB
  Total+kin.     4.712       3.581       4.740       0.198      -0.497       0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.00584954 eV

  energy  without entropy=     -461.75103776  energy(sigma->0) =     -461.87844365
 
 d Force = 0.3992476E-01[ 0.218E-01, 0.580E-01]  d Energy = 0.3994007E-01-0.153E-04
 d Force =-0.4671086E-01[-0.861E-01,-0.735E-02]  d Ewald  =-0.4670842E-01-0.244E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1966


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.005850  see above
  kinetic energy EKIN   =         9.571470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.38 K)
  nose potential ES     =        -8.938056
  nose kinetic   EPS    =         0.017295
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355141 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3809: real time    0.6528
    FEWALD:  cpu time    0.0244: real time    0.0246

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        806.25        797.77

    ORTHCH:  cpu time    0.1032: real time    0.1032
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.7997: real time    6.2330


--------------------------------------- Iteration   3650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5846: real time    1.5848
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7614: real time    1.8002

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.3659171E-01  (-0.1008853E-03)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0570720 magnetization 

  free energy =  -0.462042441221E+03  energy without entropy=  -0.461786870899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0919: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0609: real time    1.0611
       DOS:  cpu time    0.0024: real time    0.0046
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2467: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1192964E-04  (-0.1191592E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0570464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  0.6416

  free energy =  -0.462042453151E+03  energy without entropy=  -0.461786890000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0245: real time    1.0247
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1367: real time    1.1673

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.1026906E-06  (-0.1970091E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0570464 magnetization 

  free energy =  -0.462042453254E+03  energy without entropy=  -0.461786886688E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.96433  -627.86679  -625.82713    -0.97123    -2.10967    -0.77293
  Hartree     2.79563     5.48358     5.26330    -0.96271    -0.19596    -0.32450
  E(xc)    -439.37840  -439.31703  -439.33477     0.01395     0.00457    -0.01358
  Local      26.88169    21.80322    22.17418     2.77663     0.29816     0.54506
  n-local   376.31556   376.31556   376.31556     0.00000     0.00000     0.00000
  augment    17.11548    17.11548    17.11548     0.00000     0.00000     0.00000
  Kinetic   621.23802   619.61835   621.32447    -0.08084    -0.27125     0.61045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09215     5.24088     9.11960     0.77580    -2.27415     0.04450
  in kB       2.54093     1.64563     2.86355     0.24360    -0.71408     0.01397
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.37 kB
  Total+kin.     4.716       3.619       4.769       0.195      -0.507       0.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04245325 eV

  energy  without entropy=     -461.78688669  energy(sigma->0) =     -461.91466997
 
 d Force = 0.3659182E-01[ 0.183E-01, 0.549E-01]  d Energy = 0.3660371E-01-0.119E-04
 d Force =-0.5709076E-01[-0.968E-01,-0.173E-01]  d Ewald  =-0.5708932E-01-0.144E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1937


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.042453  see above
  kinetic energy EKIN   =         9.698888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.34 K)
  nose potential ES     =        -9.029879
  nose kinetic   EPS    =         0.017492
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355953 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3801: real time    0.7107
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6406.21 KBytes
  max/ min on nodes  :        806.05        797.93

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1288: real time    6.6500


--------------------------------------- Iteration   3651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5810: real time    1.5812
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7576: real time    1.7948

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3268758E-01  (-0.9535919E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0570498 magnetization 

  free energy =  -0.462075140733E+03  energy without entropy=  -0.461818722458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1166
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0733: real time    1.0737
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2649: real time    1.2859

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8716940E-05  (-0.8708516E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0570313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584

  free energy =  -0.462075149450E+03  energy without entropy=  -0.461818731183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0295: real time    1.0297
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1548: real time    1.1727

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.8620782E-07  (-0.1388862E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0570313 magnetization 

  free energy =  -0.462075149537E+03  energy without entropy=  -0.461818733390E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.08449  -627.69623  -625.80934    -0.86159    -2.09927    -0.73254
  Hartree     2.72932     5.59212     5.32158    -0.93613    -0.18536    -0.32855
  E(xc)    -439.37941  -439.31920  -439.33848     0.01395     0.00380    -0.01382
  Local      27.10259    21.50526    22.04871     2.68809     0.24162     0.53815
  n-local   376.32498   376.32498   376.32498     0.00000     0.00000     0.00000
  augment    17.11533    17.11533    17.11533     0.00000     0.00000     0.00000
  Kinetic   621.14340   619.65245   621.39747    -0.10166    -0.27034     0.60486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04023     5.26322     9.14877     0.80265    -2.30954     0.06810
  in kB       2.52463     1.65265     2.87271     0.25203    -0.72520     0.02138
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.39 kB
  Total+kin.     4.716       3.666       4.801       0.193      -0.515       0.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.07514954 eV

  energy  without entropy=     -461.81873339  energy(sigma->0) =     -461.94694146
 
 d Force = 0.3268923E-01[ 0.142E-01, 0.512E-01]  d Energy = 0.3269628E-01-0.705E-05
 d Force =-0.6818743E-01[-0.108E+00,-0.281E-01]  d Ewald  =-0.6818701E-01-0.422E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.075150  see above
  kinetic energy EKIN   =         9.822539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.18 K)
  nose potential ES     =        -9.120639
  nose kinetic   EPS    =         0.016516
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356734 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3811: real time    0.6864
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        805.39        797.11

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1744: real time    6.6503


--------------------------------------- Iteration   3652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5516: real time    1.5520
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.7282: real time    1.7678

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2820874E-01  (-0.8941202E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0570630 magnetization 

  free energy =  -0.462103358188E+03  energy without entropy=  -0.461846009778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2626: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7667826E-05  (-0.7622552E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0570456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.462103365856E+03  energy without entropy=  -0.461846024973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1130
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8955: real time    0.8956
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0174: real time    1.0376

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3343439E-07  (-0.1510260E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0570456 magnetization 

  free energy =  -0.462103365889E+03  energy without entropy=  -0.461846020884E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.21818  -627.51483  -625.77718    -0.74868    -2.07773    -0.69019
  Hartree     2.66469     5.70224     5.38389    -0.90701    -0.17492    -0.33135
  E(xc)    -439.38148  -439.32329  -439.34500     0.01405     0.00296    -0.01388
  Local      27.32520    21.20052    21.90387     2.59292     0.18647     0.52764
  n-local   376.33003   376.33003   376.33003     0.00000     0.00000     0.00000
  augment    17.11543    17.11543    17.11543     0.00000     0.00000     0.00000
  Kinetic   621.04524   619.70056   621.47620    -0.12458    -0.26901     0.59393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.96944     5.29918     9.17577     0.82669    -2.33223     0.08615
  in kB       2.50240     1.66394     2.88119     0.25958    -0.73232     0.02705
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.42 kB
  Total+kin.     4.707       3.716       4.833       0.189      -0.520       0.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10336589 eV

  energy  without entropy=     -461.84602088  energy(sigma->0) =     -461.97469339
 
 d Force = 0.2821269E-01[ 0.951E-02, 0.469E-01]  d Energy = 0.2821635E-01-0.366E-05
 d Force =-0.7986943E-01[-0.120E+00,-0.395E-01]  d Ewald  =-0.7986974E-01 0.312E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.103366  see above
  kinetic energy EKIN   =         9.938672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.79 K)
  nose potential ES     =        -9.207284
  nose kinetic   EPS    =         0.014517
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357461 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3804: real time    0.7344
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.83 KBytes
  max/ min on nodes  :        805.00        797.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9973: real time    6.5390


--------------------------------------- Iteration   3653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5886: real time    1.5889
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7651: real time    1.8044

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2322086E-01  (-0.9738519E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0571130 magnetization 

  free energy =  -0.462126586714E+03  energy without entropy=  -0.461868254268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1057351E-04  (-0.1056929E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0570931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657

  free energy =  -0.462126597288E+03  energy without entropy=  -0.461868262985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0525: real time    1.0527
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1683: real time    1.2006

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9466658E-07  (-0.1748405E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0570931 magnetization 

  free energy =  -0.462126597383E+03  energy without entropy=  -0.461868265131E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2265: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.36423  -627.32357  -625.73043    -0.63367    -2.04552    -0.64621
  Hartree     2.60162     5.81154     5.45082    -0.87573    -0.16475    -0.33298
  E(xc)    -439.38441  -439.32943  -439.35354     0.01424     0.00200    -0.01375
  Local      27.54815    20.89263    21.73910     2.49217     0.13323     0.51390
  n-local   376.34634   376.34634   376.34634     0.00000     0.00000     0.00000
  augment    17.11578    17.11578    17.11578     0.00000     0.00000     0.00000
  Kinetic   620.94526   619.76196   621.55993    -0.14956    -0.26677     0.57782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89702     5.36375     9.21651     0.84745    -2.34181     0.09878
  in kB       2.47966     1.68421     2.89398     0.26610    -0.73533     0.03102
  external pressure =        2.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.45 kB
  Total+kin.     4.695       3.774       4.868       0.185      -0.522       0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.12659738 eV

  energy  without entropy=     -461.86826513  energy(sigma->0) =     -461.99743126
 
 d Force = 0.2320687E-01[ 0.426E-02, 0.422E-01]  d Energy = 0.2323149E-01-0.246E-04
 d Force =-0.9194773E-01[-0.133E+00,-0.513E-01]  d Ewald  =-0.9194918E-01 0.145E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.126597  see above
  kinetic energy EKIN   =        10.043639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.05 K)
  nose potential ES     =        -9.286950
  nose kinetic   EPS    =         0.011774
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358135 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3798: real time    0.6771
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.27 KBytes
  max/ min on nodes  :        805.39        797.54

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1867: real time    6.6855


--------------------------------------- Iteration   3654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1283
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5492: real time    1.5494
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.7261: real time    1.7729

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1773849E-01  (-0.8441385E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0571934 magnetization 

  free energy =  -0.462144335776E+03  energy without entropy=  -0.461884972939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2828

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7541415E-05  (-0.7515459E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0571792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.462144343317E+03  energy without entropy=  -0.461884986726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1147
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9550: real time    0.9557
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0795: real time    1.0982

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5411221E-07  (-0.1381507E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0571792 magnetization 

  free energy =  -0.462144343371E+03  energy without entropy=  -0.461884983181E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2968
    FORHAR:  cpu time    0.2277: real time    0.2281
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.52126  -627.12371  -625.66908    -0.51775    -2.00321    -0.60099
  Hartree     2.54138     5.92130     5.52126    -0.84237    -0.15482    -0.33355
  E(xc)    -439.38798  -439.33756  -439.36346     0.01446     0.00099    -0.01344
  Local      27.76846    20.58126    21.55632     2.38675     0.08233     0.49747
  n-local   376.37418   376.37418   376.37418     0.00000     0.00000     0.00000
  augment    17.11645    17.11645    17.11645     0.00000     0.00000     0.00000
  Kinetic   620.84593   619.83689   621.64638    -0.17683    -0.26340     0.55658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.82567     5.45731     9.27055     0.86426    -2.33812     0.10607
  in kB       2.45726     1.71359     2.91095     0.27138    -0.73417     0.03331
  external pressure =        2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.47 kB
  Total+kin.     4.679       3.838       4.906       0.181      -0.521       0.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.14434337 eV

  energy  without entropy=     -461.88498318  energy(sigma->0) =     -462.01466328
 
 d Force = 0.1773866E-01[-0.134E-02, 0.368E-01]  d Energy = 0.1774599E-01-0.733E-05
 d Force =-0.1041784E+00[-0.145E+00,-0.633E-01]  d Ewald  =-0.1041806E+00 0.222E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.144343  see above
  kinetic energy EKIN   =        10.134038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.86 K)
  nose potential ES     =        -9.357047
  nose kinetic   EPS    =         0.008655
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358698 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3773: real time    0.6235
    FEWALD:  cpu time    0.0232: real time    0.0235

 real space projection operators:
  total allocation   :       6405.62 KBytes
  max/ min on nodes  :        805.12        798.09

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.0513: real time    6.4989


--------------------------------------- Iteration   3655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5685: real time    1.5688
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7453: real time    1.7884

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1194281E-01  (-0.9019849E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0573178 magnetization 

  free energy =  -0.462156286122E+03  energy without entropy=  -0.461895881178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1100
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0678: real time    1.0681
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2734

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8938815E-05  (-0.8930713E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0573040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.462156295061E+03  energy without entropy=  -0.461895888573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1111
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.9506: real time    0.9508
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0733: real time    1.0908

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7872541E-07  (-0.1689833E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0573040 magnetization 

  free energy =  -0.462156295140E+03  energy without entropy=  -0.461895891455E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2942: real time    0.2946
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.68773  -626.91676  -625.59325    -0.40213    -1.95141    -0.55485
  Hartree     2.48366     6.02911     5.59570    -0.80731    -0.14505    -0.33307
  E(xc)    -439.39207  -439.34746  -439.37475     0.01468    -0.00002    -0.01294
  Local      27.98482    20.27006    21.35583     2.27780     0.03394     0.47868
  n-local   376.40680   376.40680   376.40680     0.00000     0.00000     0.00000
  augment    17.11742    17.11742    17.11742     0.00000     0.00000     0.00000
  Kinetic   620.74919   619.92458   621.73402    -0.20628    -0.25828     0.53050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.75059     5.57226     9.33027     0.87676    -2.32082     0.10831
  in kB       2.43368     1.74969     2.92970     0.27530    -0.72874     0.03401
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.50 kB
  Total+kin.     4.657       3.905       4.943       0.176      -0.517       0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.15629514 eV

  energy  without entropy=     -461.89589145  energy(sigma->0) =     -462.02609330
 
 d Force = 0.1192879E-01[-0.731E-02, 0.312E-01]  d Energy = 0.1195177E-01-0.230E-04
 d Force =-0.1163042E+00[-0.157E+00,-0.754E-01]  d Ewald  =-0.1163071E+00 0.296E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2129


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.156295  see above
  kinetic energy EKIN   =        10.206906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.12 K)
  nose potential ES     =        -9.415345
  nose kinetic   EPS    =         0.005570
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359164 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.3747: real time    0.6656
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6405.08 KBytes
  max/ min on nodes  :        804.69        798.48

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0494: real time    6.5389


--------------------------------------- Iteration   3656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1207
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5832: real time    1.5835
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7603: real time    1.8007

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.5814763E-02  (-0.1120298E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0574785 magnetization 

  free energy =  -0.462162109824E+03  energy without entropy=  -0.461900665500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0600: real time    1.0603
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2477: real time    1.2666

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1353600E-04  (-0.1353173E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0574708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942

  free energy =  -0.462162123360E+03  energy without entropy=  -0.461900684226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1078
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.0092: real time    1.0096
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1316: real time    1.1464

 eigenvalue-minimisations  :   508
 total energy-change (2. order) :-0.1385383E-06  (-0.2288426E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0574708 magnetization 

  free energy =  -0.462162123499E+03  energy without entropy=  -0.461900681099E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0695: real time    0.0695
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.86197  -626.70448  -625.50327    -0.28799    -1.89079    -0.50810
  Hartree     2.42990     6.13640     5.67284    -0.77105    -0.13542    -0.33169
  E(xc)    -439.39668  -439.35891  -439.38783     0.01487    -0.00096    -0.01230
  Local      28.19395    19.95875    21.14035     2.16657    -0.01171     0.45818
  n-local   376.44505   376.44505   376.44505     0.00000     0.00000     0.00000
  augment    17.11876    17.11876    17.11876     0.00000     0.00000     0.00000
  Kinetic   620.65753   620.02498   621.82036    -0.23787    -0.25113     0.49975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.67505     5.70906     9.39478     0.88454    -2.29001     0.10584
  in kB       2.40996     1.79264     2.94996     0.27775    -0.71906     0.03323
  external pressure =        2.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.53 kB
  Total+kin.     4.631       3.976       4.979       0.170      -0.510       0.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.16212350 eV

  energy  without entropy=     -461.90068110  energy(sigma->0) =     -462.03140230
 
 d Force = 0.5817456E-02[-0.136E-01, 0.252E-01]  d Energy = 0.5828359E-02-0.109E-04
 d Force =-0.1280275E+00[-0.169E+00,-0.871E-01]  d Ewald  =-0.1280312E+00 0.368E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.162123  see above
  kinetic energy EKIN   =        10.259767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.77 K)
  nose potential ES     =        -9.460047
  nose kinetic   EPS    =         0.002915
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359488 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3753: real time    0.6558
    FEWALD:  cpu time    0.0229: real time    0.0231

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.96        798.20

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.1261: real time    6.5893


--------------------------------------- Iteration   3657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1243
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5480: real time    1.5486
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7246: real time    1.7692

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.3751744E-03  (-0.1082779E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0576840 magnetization 

  free energy =  -0.462161748186E+03  energy without entropy=  -0.461899295841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1063: real time    0.1330
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.1185: real time    1.1188
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3189: real time    1.3482

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.6952153E-05  (-0.6946792E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0576764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  0.7646

  free energy =  -0.462161755138E+03  energy without entropy=  -0.461899303862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1051: real time    0.1232
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0406: real time    1.0410
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1737: real time    1.1916

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.6265236E-07  (-0.1519819E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0576764 magnetization 

  free energy =  -0.462161755201E+03  energy without entropy=  -0.461899304946E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3331: real time    0.3336
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2962: real time    0.2964
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.04216  -626.48888  -625.39965    -0.17646    -1.82207    -0.46100
  Hartree     2.37924     6.24007     5.75344    -0.73377    -0.12594    -0.32943
  E(xc)    -439.40200  -439.37185  -439.40317     0.01503    -0.00182    -0.01165
  Local      28.39519    19.65200    20.91042     2.05388    -0.05443     0.43647
  n-local   376.48468   376.48468   376.48468     0.00000     0.00000     0.00000
  augment    17.12042    17.12042    17.12042     0.00000     0.00000     0.00000
  Kinetic   620.57274   620.13693   621.90341    -0.27133    -0.24136     0.46478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59662     5.86187     9.45805     0.88735    -2.24562     0.09916
  in kB       2.38533     1.84063     2.96982     0.27863    -0.70512     0.03114
  external pressure =        2.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.55 kB
  Total+kin.     4.598       4.046       5.011       0.164      -0.501       0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.16175520 eV

  energy  without entropy=     -461.89930495  energy(sigma->0) =     -462.03053007
 
 d Force =-0.3845279E-03[-0.197E-01, 0.190E-01]  d Energy =-0.3682982E-03-0.162E-04
 d Force =-0.1390215E+00[-0.180E+00,-0.982E-01]  d Ewald  =-0.1390258E+00 0.435E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.161755  see above
  kinetic energy EKIN   =        10.290911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.73 K)
  nose potential ES     =        -9.489849
  nose kinetic   EPS    =         0.001014
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359679 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3798: real time    0.5750
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        804.92        797.70

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.2150: real time    6.6087


--------------------------------------- Iteration   3658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1220
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5640: real time    1.5643
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7405: real time    1.7821

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.6517165E-02  (-0.1098748E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0579183 magnetization 

  free energy =  -0.462155237973E+03  energy without entropy=  -0.461891824023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1140
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0620: real time    1.0622
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2409: real time    1.2711

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8594090E-05  (-0.8585615E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0579137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.462155246567E+03  energy without entropy=  -0.461891839337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1223
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9492: real time    0.9494
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0760: real time    1.1004

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6053779E-07  (-0.1672782E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0579137 magnetization 

  free energy =  -0.462155246628E+03  energy without entropy=  -0.461891834934E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0695: real time    0.0695
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2278: real time    0.2281
    MIXING:  cpu time    0.0238: real time    0.0238
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.22640  -626.27216  -625.28316    -0.06866    -1.74597    -0.41377
  Hartree     2.33339     6.34215     5.83529    -0.69561    -0.11664    -0.32665
  E(xc)    -439.40836  -439.38647  -439.42074     0.01522    -0.00259    -0.01106
  Local      28.58514    19.34916    20.67014     1.94048    -0.09409     0.41448
  n-local   376.53891   376.53891   376.53891     0.00000     0.00000     0.00000
  augment    17.12235    17.12235    17.12235     0.00000     0.00000     0.00000
  Kinetic   620.49733   620.25985   621.98015    -0.30664    -0.22864     0.42581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.53087     6.04229     9.53146     0.88479    -2.18793     0.08882
  in kB       2.36469     1.89728     2.99287     0.27782    -0.68701     0.02789
  external pressure =        2.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.58 kB
  Total+kin.     4.564       4.119       5.043       0.157      -0.488       0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.15524663 eV

  energy  without entropy=     -461.89183493  energy(sigma->0) =     -462.02354078
 
 d Force =-0.6532729E-02[-0.259E-01, 0.129E-01]  d Energy =-0.6508573E-02-0.242E-04
 d Force =-0.1489670E+00[-0.190E+00,-0.108E+00]  d Ewald  =-0.1489721E+00 0.509E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.155247  see above
  kinetic energy EKIN   =        10.299415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.00 K)
  nose potential ES     =        -9.503983
  nose kinetic   EPS    =         0.000081
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359733 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3797: real time    0.6032
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6404.14 KBytes
  max/ min on nodes  :        803.87        797.58

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0774: real time    6.4970


--------------------------------------- Iteration   3659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1231
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.4775: real time    1.4777
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6544: real time    1.6966

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1249707E-01  (-0.1072541E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0581871 magnetization 

  free energy =  -0.462142749498E+03  energy without entropy=  -0.461878447798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1214
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0736: real time    1.0738
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0611: real time    0.0616
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.2912

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4266579E-05  (-0.4264251E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0581890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  0.8061

  free energy =  -0.462142753765E+03  energy without entropy=  -0.461878447705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1258: real time    0.1437
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9189: real time    0.9191
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0730: real time    1.0915

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.1712215E-07  (-0.9197064E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0581890 magnetization 

  free energy =  -0.462142753748E+03  energy without entropy=  -0.461878449729E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -630.41273  -626.05667  -625.15476     0.03441    -1.66328    -0.36656
  Hartree     2.29150     6.43913     5.91936    -0.65674    -0.10739    -0.32316
  E(xc)    -439.41599  -439.40303  -439.43987     0.01547    -0.00331    -0.01051
  Local      28.76332    19.05572    20.42008     1.82707    -0.13080     0.39245
  n-local   376.60121   376.60121   376.60121     0.00000     0.00000     0.00000
  augment    17.12458    17.12458    17.12458     0.00000     0.00000     0.00000
  Kinetic   620.43295   620.39187   622.04913    -0.34344    -0.21228     0.38343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.47333     6.24130     9.60823     0.87676    -2.11707     0.07565
  in kB       2.34662     1.95977     3.01698     0.27530    -0.66476     0.02375
  external pressure =        2.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.60 kB
  Total+kin.     4.528       4.193       5.072       0.150      -0.473       0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.14275375 eV

  energy  without entropy=     -461.87844973  energy(sigma->0) =     -462.01060174
 
 d Force =-0.1248488E-01[-0.318E-01, 0.682E-02]  d Energy =-0.1249288E-01 0.800E-05
 d Force =-0.1575547E+00[-0.198E+00,-0.117E+00]  d Ewald  =-0.1575604E+00 0.568E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.142754  see above
  kinetic energy EKIN   =        10.285193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.56 K)
  nose potential ES     =        -9.502239
  nose kinetic   EPS    =         0.000190
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359610 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3799: real time    0.5768
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        803.98        797.73

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9940: real time    6.3839


--------------------------------------- Iteration   3660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1198
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4961: real time    1.4965
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6727: real time    1.7121

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1796910E-01  (-0.1160159E-03)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0584901 magnetization 

  free energy =  -0.462124784669E+03  energy without entropy=  -0.461859674821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1144
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2684

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4204944E-05  (-0.4171048E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0584882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.5742

  free energy =  -0.462124788874E+03  energy without entropy=  -0.461859679646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1093
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8638: real time    0.8642
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9748: real time    1.0024

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.3345986E-07  (-0.1075081E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0584882 magnetization 

  free energy =  -0.462124788840E+03  energy without entropy=  -0.461859677273E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.59916  -625.84488  -625.01565     0.13179    -1.57476    -0.31950
  Hartree     2.25509     6.53282     6.00331    -0.61757    -0.09811    -0.31924
  E(xc)    -439.42476  -439.42182  -439.45949     0.01581    -0.00398    -0.00992
  Local      28.92677    18.77150    20.16463     1.71459    -0.16470     0.37115
  n-local   376.66581   376.66581   376.66581     0.00000     0.00000     0.00000
  augment    17.12697    17.12697    17.12697     0.00000     0.00000     0.00000
  Kinetic   620.38139   620.53169   622.10796    -0.38149    -0.19212     0.33794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.42061     6.45060     9.68205     0.86314    -2.03367     0.06044
  in kB       2.33007     2.02548     3.04016     0.27102    -0.63857     0.01898
  external pressure =        2.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.62 kB
  Total+kin.     4.489       4.265       5.096       0.142      -0.455       0.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.12478884 eV

  energy  without entropy=     -461.85967727  energy(sigma->0) =     -461.99223306
 
 d Force =-0.1797915E-01[-0.371E-01, 0.116E-02]  d Energy =-0.1796491E-01-0.142E-04
 d Force =-0.1644840E+00[-0.204E+00,-0.125E+00]  d Ewald  =-0.1644897E+00 0.579E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2012


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.124789  see above
  kinetic energy EKIN   =        10.249117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.43 K)
  nose potential ES     =        -9.484968
  nose kinetic   EPS    =         0.001270
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359370 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.3793: real time    0.5605
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.20 KBytes
  max/ min on nodes  :        804.92        798.40

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.8865: real time    6.2569


--------------------------------------- Iteration   3661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5644: real time    1.5647
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7409: real time    1.7814

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2293729E-01  (-0.1205666E-03)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0588027 magnetization 

  free energy =  -0.462101851580E+03  energy without entropy=  -0.461836040143E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2710

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5366980E-05  (-0.5343654E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0588093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  0.6723

  free energy =  -0.462101856947E+03  energy without entropy=  -0.461836038833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1128
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.8635: real time    0.8637
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9885: real time    1.0048

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.2352817E-07  (-0.1134195E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0588093 magnetization 

  free energy =  -0.462101856923E+03  energy without entropy=  -0.461836042239E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.78371  -625.63931  -624.86717     0.22264    -1.48121    -0.27263
  Hartree     2.22305     6.62033     6.08808    -0.57851    -0.08852    -0.31482
  E(xc)    -439.43419  -439.44280  -439.47860     0.01623    -0.00466    -0.00923
  Local      29.07560    18.50146    19.90476     1.60392    -0.19624     0.35094
  n-local   376.73754   376.73754   376.73754     0.00000     0.00000     0.00000
  augment    17.12955    17.12955    17.12955     0.00000     0.00000     0.00000
  Kinetic   620.34356   620.67702   622.15535    -0.42034    -0.16773     0.29005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.37991     6.67228     9.75802     0.84394    -1.93835     0.04431
  in kB       2.31729     2.09509     3.06401     0.26500    -0.60864     0.01391
  external pressure =        2.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.63 kB
  Total+kin.     4.450       4.335       5.117       0.133      -0.435       0.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10185692 eV

  energy  without entropy=     -461.83604224  energy(sigma->0) =     -461.96894958
 
 d Force =-0.2292961E-01[-0.419E-01,-0.392E-02]  d Energy =-0.2293192E-01 0.231E-05
 d Force =-0.1695021E+00[-0.209E+00,-0.130E+00]  d Ewald  =-0.1695081E+00 0.591E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.101857  see above
  kinetic energy EKIN   =        10.192815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.69 K)
  nose potential ES     =        -9.453060
  nose kinetic   EPS    =         0.003118
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358984 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3734: real time    0.5460
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        804.18        798.09

    ORTHCH:  cpu time    0.1016: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9596: real time    6.3074


--------------------------------------- Iteration   3662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4757: real time    1.4760
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0610
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6522: real time    1.6912

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.2723857E-01  (-0.1216168E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0591418 magnetization 

  free energy =  -0.462074618372E+03  energy without entropy=  -0.461808214588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0791: real time    1.0794
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2692: real time    1.2901

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4354118E-05  (-0.4362393E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0591517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193

  free energy =  -0.462074622726E+03  energy without entropy=  -0.461808217659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8966: real time    0.8971
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0241: real time    1.0424

 eigenvalue-minimisations  :   424
 total energy-change (2. order) : 0.1626358E-07  (-0.9740294E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0591517 magnetization 

  free energy =  -0.462074622710E+03  energy without entropy=  -0.461808215733E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2921: real time    0.2926
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.96442  -625.44250  -624.71086     0.30623    -1.38337    -0.22596
  Hartree     2.19675     6.70311     6.17089    -0.53943    -0.07896    -0.31022
  E(xc)    -439.44369  -439.46568  -439.49663     0.01672    -0.00542    -0.00845
  Local      29.20736    18.24571    19.64551     1.49518    -0.22519     0.33254
  n-local   376.80340   376.80340   376.80340     0.00000     0.00000     0.00000
  augment    17.13230    17.13230    17.13230     0.00000     0.00000     0.00000
  Kinetic   620.32071   620.82655   622.18944    -0.45958    -0.13890     0.24018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.34092     6.89141     9.82256     0.81912    -1.83184     0.02810
  in kB       2.30505     2.16390     3.08428     0.25720    -0.57520     0.00882
  external pressure =        2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.65 kB
  Total+kin.     4.407       4.398       5.131       0.124      -0.412       0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.07462271 eV

  energy  without entropy=     -461.80821573  energy(sigma->0) =     -461.94141922
 
 d Force =-0.2724856E-01[-0.460E-01,-0.845E-02]  d Energy =-0.2723421E-01-0.143E-04
 d Force =-0.1723912E+00[-0.211E+00,-0.134E+00]  d Ewald  =-0.1723978E+00 0.659E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1947


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.074623  see above
  kinetic energy EKIN   =        10.118590
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.38 K)
  nose potential ES     =        -9.407903
  nose kinetic   EPS    =         0.005433
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358503 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3803: real time    0.5994
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        805.16        798.05

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.9373: real time    6.3288


--------------------------------------- Iteration   3663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5309: real time    1.5312
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7079: real time    1.7467

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3072691E-01  (-0.1188031E-03)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0594969 magnetization 

  free energy =  -0.462043895815E+03  energy without entropy=  -0.461777020786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1120
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0620: real time    1.0622
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2508: real time    1.2696

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4625708E-05  (-0.4600213E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0595064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5884
  0.5884

  free energy =  -0.462043900440E+03  energy without entropy=  -0.461777019977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1138
    SETDIJ:  cpu time    0.0301: real time    0.0303
     EDDAV:  cpu time    0.8573: real time    0.8575
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9858: real time    1.0034

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.1741182E-07  (-0.1045125E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0595064 magnetization 

  free energy =  -0.462043900423E+03  energy without entropy=  -0.461777021391E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.13944  -625.25693  -624.54840     0.38191    -1.28202    -0.17948
  Hartree     2.17470     6.77863     6.25320    -0.50077    -0.06902    -0.30540
  E(xc)    -439.45294  -439.48974  -439.51360     0.01728    -0.00637    -0.00760
  Local      29.32290    18.00866    19.38739     1.38922    -0.25224     0.31622
  n-local   376.87946   376.87946   376.87946     0.00000     0.00000     0.00000
  augment    17.13515    17.13515    17.13515     0.00000     0.00000     0.00000
  Kinetic   620.31298   620.97806   622.20927    -0.49880    -0.10542     0.18916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32131     7.12179     9.89098     0.78884    -1.71507     0.01292
  in kB       2.29889     2.23624     3.10576     0.24769    -0.53853     0.00406
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.66 kB
  Total+kin.     4.368       4.461       5.143       0.114      -0.387       0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.04390042 eV

  energy  without entropy=     -461.77702139  energy(sigma->0) =     -461.91046091
 
 d Force =-0.3074008E-01[-0.492E-01,-0.123E-01]  d Energy =-0.3072229E-01-0.178E-04
 d Force =-0.1730090E+00[-0.211E+00,-0.135E+00]  d Ewald  =-0.1730157E+00 0.661E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1939


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.043900  see above
  kinetic energy EKIN   =        10.029438
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.61 K)
  nose potential ES     =        -9.351329
  nose kinetic   EPS    =         0.007860
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357932 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3796: real time    0.5442
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.85 KBytes
  max/ min on nodes  :        805.27        797.34

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9305: real time    6.2618


--------------------------------------- Iteration   3664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1461
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5626: real time    1.5637
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0613: real time    0.0616
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7401: real time    1.8077

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3333571E-01  (-0.1157188E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0598509 magnetization 

  free energy =  -0.462010564728E+03  energy without entropy=  -0.461743334658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1157
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0726: real time    1.0733
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2611: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6557368E-05  (-0.6552479E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0598616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823

  free energy =  -0.462010571285E+03  energy without entropy=  -0.461743344484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9353: real time    0.9357
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0594: real time    1.0797

 eigenvalue-minimisations  :   452
 total energy-change (2. order) : 0.1639637E-07  (-0.1447370E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0598616 magnetization 

  free energy =  -0.462010571269E+03  energy without entropy=  -0.461743340860E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1240
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.30702  -625.08494  -624.38154     0.44917    -1.17789    -0.13313
  Hartree     2.15859     6.84809     6.33204    -0.46257    -0.05873    -0.30044
  E(xc)    -439.46200  -439.51393  -439.52974     0.01790    -0.00751    -0.00668
  Local      29.41991    17.79054    19.13564     1.28624    -0.27760     0.30232
  n-local   376.95413   376.95413   376.95413     0.00000     0.00000     0.00000
  augment    17.13799    17.13799    17.13799     0.00000     0.00000     0.00000
  Kinetic   620.32062   621.13002   622.21349    -0.53760    -0.06737     0.13753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31074     7.35040     9.95051     0.75313    -1.58910    -0.00040
  in kB       2.29557     2.30802     3.12446     0.23648    -0.49898    -0.00013
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.67 kB
  Total+kin.     4.330       4.518       5.151       0.103      -0.359       0.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.01057127 eV

  energy  without entropy=     -461.74334086  energy(sigma->0) =     -461.87695606
 
 d Force =-0.3334460E-01[-0.516E-01,-0.151E-01]  d Energy =-0.3332915E-01-0.154E-04
 d Force =-0.1712541E+00[-0.208E+00,-0.134E+00]  d Ewald  =-0.1712605E+00 0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2184


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.010571  see above
  kinetic energy EKIN   =         9.928780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.48 K)
  nose potential ES     =        -9.285536
  nose kinetic   EPS    =         0.010042
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357285 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3746: real time    0.5617
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        804.61        797.54

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0400: real time    6.4641


--------------------------------------- Iteration   3665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1202
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5123: real time    1.5130
       DOS:  cpu time    0.0025: real time    0.0044
    CHARGE:  cpu time    0.0609: real time    0.0618
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6904: real time    1.7315

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3504736E-01  (-0.1044965E-03)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0601969 magnetization 

  free energy =  -0.461975523929E+03  energy without entropy=  -0.461708066596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0572: real time    1.0574
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2442: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5353989E-05  (-0.5310894E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0602127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.5904

  free energy =  -0.461975529283E+03  energy without entropy=  -0.461708066993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1120
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8649: real time    0.8653
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9878: real time    1.0056

 eigenvalue-minimisations  :   404
 total energy-change (2. order) : 0.1020226E-07  (-0.1135556E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0602127 magnetization 

  free energy =  -0.461975529273E+03  energy without entropy=  -0.461708068809E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2266
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -631.46552  -624.92874  -624.21214     0.50758    -1.07170    -0.08684
  Hartree     2.14676     6.90920     6.40850    -0.42497    -0.04794    -0.29529
  E(xc)    -439.47127  -439.53697  -439.54534     0.01854    -0.00875    -0.00574
  Local      29.50001    17.59508    18.89102     1.18659    -0.30181     0.29090
  n-local   377.02877   377.02877   377.02877     0.00000     0.00000     0.00000
  augment    17.14080    17.14080    17.14080     0.00000     0.00000     0.00000
  Kinetic   620.34279   621.28045   622.20191    -0.57558    -0.02469     0.08616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.31085     7.57709    10.00203     0.71216    -1.45489    -0.01082
  in kB       2.29560     2.37920     3.14063     0.22362    -0.45684    -0.00340
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.67 kB
  Total+kin.     4.294       4.572       5.154       0.092      -0.330       0.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.97552927 eV

  energy  without entropy=     -461.70806881  energy(sigma->0) =     -461.84179904
 
 d Force =-0.3504900E-01[-0.530E-01,-0.171E-01]  d Energy =-0.3504200E-01-0.700E-05
 d Force =-0.1670882E+00[-0.204E+00,-0.131E+00]  d Ewald  =-0.1670943E+00 0.602E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.975529  see above
  kinetic energy EKIN   =         9.820285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.11 K)
  nose potential ES     =        -9.213008
  nose kinetic   EPS    =         0.011669
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356583 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3735: real time    0.5850
    FEWALD:  cpu time    0.0241: real time    0.0248

 real space projection operators:
  total allocation   :       6402.54 KBytes
  max/ min on nodes  :        804.96        796.95

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8994: real time    6.3035


--------------------------------------- Iteration   3666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5135: real time    1.5138
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6905: real time    1.7318

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.3585470E-01  (-0.9384797E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0605403 magnetization 

  free energy =  -0.461939674585E+03  energy without entropy=  -0.461672104610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0723: real time    1.0724
       DOS:  cpu time    0.0024: real time    0.0042
    CHARGE:  cpu time    0.0608: real time    0.0615
    MIXING:  cpu time    0.0047: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.3175

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4830620E-05  (-0.4836556E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0605562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7246
  0.7246

  free energy =  -0.461939679416E+03  energy without entropy=  -0.461672108908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.2481
    SETDIJ:  cpu time    0.0263: real time    0.0294
     EDDAV:  cpu time    0.9290: real time    0.9385
       DOS:  cpu time    0.0023: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.0378: real time    1.2098

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4419235E-08  (-0.9547741E-07)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0605562 magnetization 

  free energy =  -0.461939679420E+03  energy without entropy=  -0.461672107641E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3398
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2965
    FORHAR:  cpu time    0.2279: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.61348  -624.79029  -624.04209     0.55684    -0.96411    -0.04054
  Hartree     2.14044     6.96322     6.47977    -0.38818    -0.03655    -0.29002
  E(xc)    -439.48136  -439.55771  -439.56049     0.01917    -0.01003    -0.00475
  Local      29.56189    17.42223    18.65827     1.09059    -0.32539     0.28208
  n-local   377.10323   377.10323   377.10323     0.00000     0.00000     0.00000
  augment    17.14353    17.14353    17.14353     0.00000     0.00000     0.00000
  Kinetic   620.37873   621.42775   622.17433    -0.61234     0.02235     0.03573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.32150     7.80047    10.04506     0.66608    -1.31374    -0.01750
  in kB       2.29895     2.44934     3.15414     0.20915    -0.41251    -0.00550
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.68 kB
  Total+kin.     4.262       4.622       5.153       0.080      -0.298       0.189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.93967942 eV

  energy  without entropy=     -461.67210764  energy(sigma->0) =     -461.80589353
 
 d Force =-0.3582621E-01[-0.535E-01,-0.182E-01]  d Energy =-0.3584985E-01 0.236E-04
 d Force =-0.1605352E+00[-0.196E+00,-0.125E+00]  d Ewald  =-0.1605409E+00 0.566E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.939679  see above
  kinetic energy EKIN   =         9.707758
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.61 K)
  nose potential ES     =        -9.136421
  nose kinetic   EPS    =         0.012518
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355824 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3798: real time    0.5687
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        804.18        796.88

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9685: real time    6.5514


--------------------------------------- Iteration   3667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1189
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5310: real time    1.5312
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7079: real time    1.7486

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3568820E-01  (-0.8439004E-04)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0608694 magnetization 

  free energy =  -0.461903991220E+03  energy without entropy=  -0.461636425003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1110
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0590: real time    1.0593
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2629

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4426964E-05  (-0.4413510E-05)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0608831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  0.6323

  free energy =  -0.461903995647E+03  energy without entropy=  -0.461636422519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8465: real time    0.8471
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9697: real time    0.9872

 eigenvalue-minimisations  :   388
 total energy-change (2. order) : 0.3088462E-07  (-0.1026879E-06)
 number of electron     250.0000020 magnetization 
 augmentation part        2.0608831 magnetization 

  free energy =  -0.461903995617E+03  energy without entropy=  -0.461636425584E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2175: real time    0.2176
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.74960  -624.67130  -623.87329     0.59674    -0.85578     0.00587
  Hartree     2.13796     7.00814     6.54753    -0.35238    -0.02452    -0.28461
  E(xc)    -439.49276  -439.57530  -439.57507     0.01977    -0.01128    -0.00370
  Local      29.60749    17.27526    18.43720     0.99848    -0.34874     0.27571
  n-local   377.16821   377.16821   377.16821     0.00000     0.00000     0.00000
  augment    17.14615    17.14615    17.14615     0.00000     0.00000     0.00000
  Kinetic   620.42718   621.56987   622.13119    -0.64743     0.07358    -0.01283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.33314     8.00953    10.07043     0.61517    -1.16674    -0.01956
  in kB       2.30260     2.51499     3.16211     0.19316    -0.36636    -0.00614
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.68 kB
  Total+kin.     4.231       4.665       5.147       0.068      -0.266       0.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.90399562 eV

  energy  without entropy=     -461.63642558  energy(sigma->0) =     -461.77021060
 
 d Force =-0.3566182E-01[-0.530E-01,-0.183E-01]  d Energy =-0.3568380E-01 0.220E-04
 d Force =-0.1516765E+00[-0.187E+00,-0.117E+00]  d Ewald  =-0.1516819E+00 0.533E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.903996  see above
  kinetic energy EKIN   =         9.594999
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.11 K)
  nose potential ES     =        -9.058551
  nose kinetic   EPS    =         0.012481
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355067 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5902
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6401.95 KBytes
  max/ min on nodes  :        804.30        797.23

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9161: real time    6.2987


--------------------------------------- Iteration   3668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5626: real time    1.5628
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7399: real time    1.7791

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3459614E-01  (-0.8543328E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0611747 magnetization 

  free energy =  -0.461869399509E+03  energy without entropy=  -0.461601936222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1077: real time    0.1277
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0707: real time    1.0711
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2717: real time    1.2930

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5617857E-05  (-0.5600157E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0611894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309

  free energy =  -0.461869405127E+03  energy without entropy=  -0.461601941993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1220
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8961: real time    0.8965
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0235: real time    1.0474

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5614311E-08  (-0.1098100E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0611894 magnetization 

  free energy =  -0.461869405133E+03  energy without entropy=  -0.461601939894E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -631.87272  -624.57321  -623.70762     0.62716    -0.74734     0.05246
  Hartree     2.14066     7.04540     6.60869    -0.31760    -0.01186    -0.27906
  E(xc)    -439.50562  -439.58937  -439.58868     0.02031    -0.01250    -0.00258
  Local      29.63563    17.15374    18.23241     0.91028    -0.37216     0.27162
  n-local   377.24401   377.24401   377.24401     0.00000     0.00000     0.00000
  augment    17.14862    17.14862    17.14862     0.00000     0.00000     0.00000
  Kinetic   620.48700   621.70527   622.07314    -0.68050     0.12849    -0.05881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.36608     8.22297    10.09908     0.55964    -1.01537    -0.01639
  in kB       2.31295     2.58201     3.17111     0.17573    -0.31882    -0.00515
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.69 kB
  Total+kin.     4.209       4.708       5.142       0.055      -0.232       0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86940513 eV

  energy  without entropy=     -461.60193989  energy(sigma->0) =     -461.73567251
 
 d Force =-0.3457223E-01[-0.516E-01,-0.175E-01]  d Energy =-0.3459048E-01 0.183E-04
 d Force =-0.1406450E+00[-0.175E+00,-0.106E+00]  d Ewald  =-0.1406495E+00 0.453E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.869405  see above
  kinetic energy EKIN   =         9.485676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.71 K)
  nose potential ES     =        -8.982181
  nose kinetic   EPS    =         0.011574
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354336 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3787: real time    0.5830
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        805.27        798.44

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0253: real time    6.4219


--------------------------------------- Iteration   3669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5510: real time    1.5513
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7281: real time    1.7674

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3259356E-01  (-0.8642444E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0614567 magnetization 

  free energy =  -0.461836811572E+03  energy without entropy=  -0.461569546757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0884: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0626: real time    1.0629
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0608: real time    0.0612
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2450: real time    1.2762

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6179234E-05  (-0.6157983E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0614699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269

  free energy =  -0.461836817751E+03  energy without entropy=  -0.461569550249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9198: real time    0.9200
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0448: real time    1.0622

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7589733E-09  (-0.1234869E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0614699 magnetization 

  free energy =  -0.461836817752E+03  energy without entropy=  -0.461569551923E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.98189  -624.49713  -623.54690     0.64806    -0.63936     0.09929
  Hartree     2.14679     7.07315     6.66516    -0.28401     0.00168    -0.27331
  E(xc)    -439.51956  -439.60002  -439.60084     0.02081    -0.01374    -0.00146
  Local      29.64846    17.06064    18.04306     0.82611    -0.39622     0.26942
  n-local   377.31342   377.31342   377.31342     0.00000     0.00000     0.00000
  augment    17.15090    17.15090    17.15090     0.00000     0.00000     0.00000
  Kinetic   620.55649   621.83172   622.00149    -0.71117     0.18657    -0.10121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40313     8.42118    10.11479     0.49980    -0.86107    -0.00726
  in kB       2.32458     2.64425     3.17604     0.15694    -0.27038    -0.00228
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.69 kB
  Total+kin.     4.191       4.747       5.134       0.041      -0.197       0.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.83681775 eV

  energy  without entropy=     -461.56955192  energy(sigma->0) =     -461.70318484
 
 d Force =-0.3258893E-01[-0.493E-01,-0.158E-01]  d Energy =-0.3258738E-01-0.155E-05
 d Force =-0.1276242E+00[-0.161E+00,-0.939E-01]  d Ewald  =-0.1276283E+00 0.409E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2098


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.836818  see above
  kinetic energy EKIN   =         9.383223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.53 K)
  nose potential ES     =        -8.910009
  nose kinetic   EPS    =         0.009933
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353670 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5920
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        804.80        798.44

    ORTHCH:  cpu time    0.1020: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0143: real time    6.4339


--------------------------------------- Iteration   3670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1206
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5168: real time    1.5172
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6932: real time    1.7367

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2977649E-01  (-0.8836698E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0617081 magnetization 

  free energy =  -0.461807041256E+03  energy without entropy=  -0.461540057799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0589: real time    1.0591
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4747588E-05  (-0.4718147E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0617236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6198
  0.6198

  free energy =  -0.461807046004E+03  energy without entropy=  -0.461540062990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1083
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    0.8360: real time    0.8364
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9511: real time    0.9738

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.5345555E-08  (-0.9085609E-07)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0617236 magnetization 

  free energy =  -0.461807045999E+03  energy without entropy=  -0.461540061304E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2277: real time    0.2282
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -632.07630  -624.44387  -623.39290     0.65954    -0.53242     0.14644
  Hartree     2.15734     7.09270     6.71415    -0.25164     0.01611    -0.26741
  E(xc)    -439.53369  -439.60779  -439.61110     0.02126    -0.01505    -0.00037
  Local      29.64529    16.99540    17.87303     0.74591    -0.42122     0.26885
  n-local   377.36916   377.36916   377.36916     0.00000     0.00000     0.00000
  augment    17.15295    17.15295    17.15295     0.00000     0.00000     0.00000
  Kinetic   620.63429   621.94776   621.91743    -0.73901     0.24717    -0.13937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.43755     8.59482    10.11123     0.43606    -0.70542     0.00814
  in kB       2.33539     2.69877     3.17492     0.13692    -0.22150     0.00256
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.69 kB
  Total+kin.     4.175       4.777       5.122       0.026      -0.162       0.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.80704600 eV

  energy  without entropy=     -461.54006130  energy(sigma->0) =     -461.67355365
 
 d Force =-0.2977475E-01[-0.463E-01,-0.133E-01]  d Energy =-0.2977175E-01-0.299E-05
 d Force =-0.1128429E+00[-0.146E+00,-0.797E-01]  d Ewald  =-0.1128466E+00 0.369E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2206


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.807046  see above
  kinetic energy EKIN   =         9.290746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.66 K)
  nose potential ES     =        -8.844562
  nose kinetic   EPS    =         0.007791
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353071 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.6519
    FEWALD:  cpu time    0.0239: real time    0.0250

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        804.77        797.97

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8750: real time    6.3556


--------------------------------------- Iteration   3671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0272
     EDDAV:  cpu time    1.5411: real time    1.5423
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7179: real time    1.7593

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2621685E-01  (-0.8943536E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0619365 magnetization 

  free energy =  -0.461780829155E+03  energy without entropy=  -0.461514202245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1238
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0738: real time    1.0740
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2930

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4761251E-05  (-0.4736682E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0619486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6405
  0.6405

  free energy =  -0.461780833916E+03  energy without entropy=  -0.461514203513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    0.8424: real time    0.8432
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.9657: real time    0.9865

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1299986E-07  (-0.9661357E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0619486 magnetization 

  free energy =  -0.461780833903E+03  energy without entropy=  -0.461514205716E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -632.15533  -624.41389  -623.24728     0.66170    -0.42708     0.19392
  Hartree     2.17085     7.10278     6.75737    -0.22071     0.03153    -0.26117
  E(xc)    -439.54684  -439.61345  -439.61919     0.02165    -0.01642     0.00061
  Local      29.62801    16.96009    17.72133     0.66988    -0.44755     0.26921
  n-local   377.42138   377.42138   377.42138     0.00000     0.00000     0.00000
  augment    17.15477    17.15477    17.15477     0.00000     0.00000     0.00000
  Kinetic   620.71880   622.05134   621.82267    -0.76370     0.30956    -0.17226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.48015     8.75153    10.09956     0.36882    -0.54995     0.03032
  in kB       2.34876     2.74798     3.17126     0.11581    -0.17268     0.00952
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.69 kB
  Total+kin.     4.165       4.804       5.109       0.012      -0.127       0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.78083390 eV

  energy  without entropy=     -461.51420572  energy(sigma->0) =     -461.64751981
 
 d Force =-0.2621293E-01[-0.424E-01,-0.998E-02]  d Energy =-0.2621210E-01-0.837E-06
 d Force =-0.9655744E-01[-0.129E+00,-0.638E-01]  d Ewald  =-0.9656045E-01 0.301E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2257


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.780834  see above
  kinetic energy EKIN   =         9.210961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.18 K)
  nose potential ES     =        -8.788123
  nose kinetic   EPS    =         0.005445
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352551 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6344
    FEWALD:  cpu time    0.0238: real time    0.0245

 real space projection operators:
  total allocation   :       6401.29 KBytes
  max/ min on nodes  :        804.18        798.59

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9270: real time    6.4074


--------------------------------------- Iteration   3672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1195
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5631: real time    1.5686
       DOS:  cpu time    0.0028: real time    0.0034
    CHARGE:  cpu time    0.0609: real time    0.0616
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7409: real time    1.7860

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2193589E-01  (-0.9248685E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0621247 magnetization 

  free energy =  -0.461758898025E+03  energy without entropy=  -0.461492692737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0608: real time    1.0615
       DOS:  cpu time    0.0025: real time    0.0045
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6242023E-05  (-0.6243023E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0621331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.461758904267E+03  energy without entropy=  -0.461492698187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1195
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    0.9189: real time    0.9194
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0447: real time    1.0687

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3548166E-07  (-0.1047016E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0621331 magnetization 

  free energy =  -0.461758904302E+03  energy without entropy=  -0.461492698306E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -632.21851  -624.40733  -623.11161     0.65479    -0.32385     0.24178
  Hartree     2.18826     7.10470     6.79237    -0.19120     0.04792    -0.25457
  E(xc)    -439.55780  -439.61774  -439.62500     0.02192    -0.01780     0.00145
  Local      29.59600    16.95370    17.59108     0.59785    -0.47539     0.26997
  n-local   377.46864   377.46864   377.46864     0.00000     0.00000     0.00000
  augment    17.15629    17.15629    17.15629     0.00000     0.00000     0.00000
  Kinetic   620.80853   622.14129   621.71866    -0.78496     0.37296    -0.19922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.52992     8.88805    10.07893     0.29841    -0.39617     0.05942
  in kB       2.36439     2.79084     3.16478     0.09370    -0.12440     0.01866
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.69 kB
  Total+kin.     4.163       4.826       5.096      -0.004      -0.093       0.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75890430 eV

  energy  without entropy=     -461.49269831  energy(sigma->0) =     -461.62580130
 
 d Force =-0.2192713E-01[-0.379E-01,-0.595E-02]  d Energy =-0.2192960E-01 0.247E-05
 d Force =-0.7904433E-01[-0.111E+00,-0.467E-01]  d Ewald  =-0.7904664E-01 0.231E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2109


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.758904  see above
  kinetic energy EKIN   =         9.146222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.17 K)
  nose potential ES     =        -8.742662
  nose kinetic   EPS    =         0.003219
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352125 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.5742
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        803.91        798.12

    ORTHCH:  cpu time    0.1018: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0334: real time    6.4455


--------------------------------------- Iteration   3673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1195
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5647: real time    1.5653
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7414: real time    1.7818

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1713826E-01  (-0.9229114E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0622682 magnetization 

  free energy =  -0.461741766008E+03  energy without entropy=  -0.461476042945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0921: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0591: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2445: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6603948E-05  (-0.6581859E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0622758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.6177

  free energy =  -0.461741772612E+03  energy without entropy=  -0.461476046061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1123
    SETDIJ:  cpu time    0.0266: real time    0.0274
     EDDAV:  cpu time    0.9069: real time    0.9077
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0293: real time    1.0485

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2458592E-07  (-0.1223424E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0622758 magnetization 

  free energy =  -0.461741772637E+03  energy without entropy=  -0.461476048444E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -632.26553  -624.42398  -622.98734     0.63909    -0.22326     0.29001
  Hartree     2.20800     7.09713     6.82137    -0.16319     0.06533    -0.24742
  E(xc)    -439.56570  -439.62112  -439.62848     0.02206    -0.01912     0.00210
  Local      29.55139    16.97779    17.48045     0.52984    -0.50506     0.27038
  n-local   377.51283   377.51283   377.51283     0.00000     0.00000     0.00000
  augment    17.15747    17.15747    17.15747     0.00000     0.00000     0.00000
  Kinetic   620.90179   622.21626   621.60724    -0.80251     0.43662    -0.21932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.58876     9.00488    10.05204     0.22529    -0.24549     0.09575
  in kB       2.38287     2.82753     3.15633     0.07074    -0.07708     0.03007
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.70 kB
  Total+kin.     4.168       4.843       5.084      -0.019      -0.059       0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.74177264 eV

  energy  without entropy=     -461.47604844  energy(sigma->0) =     -461.60891054
 
 d Force =-0.1713323E-01[-0.330E-01,-0.124E-02]  d Energy =-0.1713167E-01-0.157E-05
 d Force =-0.6060569E-01[-0.927E-01,-0.285E-01]  d Ewald  =-0.6060737E-01 0.168E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2063


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.741773  see above
  kinetic energy EKIN   =         9.098316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.68 K)
  nose potential ES     =        -8.709775
  nose kinetic   EPS    =         0.001419
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351813 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5763
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        803.59        798.28

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9997: real time    6.3933


--------------------------------------- Iteration   3674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1235
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5638: real time    1.5641
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7394: real time    1.7830

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1192420E-01  (-0.8712493E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0623713 magnetization 

  free energy =  -0.461729848410E+03  energy without entropy=  -0.461464655904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0692: real time    1.0701
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2795

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5297846E-05  (-0.5294845E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0623758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.461729853708E+03  energy without entropy=  -0.461464661376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9379: real time    0.9382
       DOS:  cpu time    0.0022: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.0626: real time    1.0849

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3840341E-07  (-0.9205174E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0623758 magnetization 

  free energy =  -0.461729853746E+03  energy without entropy=  -0.461464661119E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0681
    FORLOC:  cpu time    0.2145: real time    0.2145
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2957
    FORHAR:  cpu time    0.2284: real time    0.2288
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -632.29619  -624.46331  -622.87579     0.61496    -0.12581     0.33859
  Hartree     2.23109     7.08180     6.84171    -0.13671     0.08374    -0.23974
  E(xc)    -439.57019  -439.62370  -439.62970     0.02207    -0.02035     0.00256
  Local      29.49367    17.03029    17.39250     0.46578    -0.53669     0.26993
  n-local   377.55160   377.55160   377.55160     0.00000     0.00000     0.00000
  augment    17.15830    17.15830    17.15830     0.00000     0.00000     0.00000
  Kinetic   620.99701   622.27558   621.49015    -0.81610     0.49970    -0.23203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65381     9.09908    10.01730     0.15000    -0.09941     0.13930
  in kB       2.40329     2.85711     3.14543     0.04710    -0.03122     0.04374
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.70 kB
  Total+kin.     4.181       4.857       5.073      -0.035      -0.027       0.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72985375 eV

  energy  without entropy=     -461.46466112  energy(sigma->0) =     -461.59725743
 
 d Force =-0.1195501E-01[-0.277E-01, 0.376E-02]  d Energy =-0.1191889E-01-0.361E-04
 d Force =-0.4156968E-01[-0.735E-01,-0.967E-02]  d Ewald  =-0.4157090E-01 0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2206


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.729854  see above
  kinetic energy EKIN   =         9.068548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.75 K)
  nose potential ES     =        -8.690645
  nose kinetic   EPS    =         0.000296
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351656 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3785: real time    0.5770
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6405.27 KBytes
  max/ min on nodes  :        803.83        797.42

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0547: real time    6.4659


--------------------------------------- Iteration   3675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1192
    SETDIJ:  cpu time    0.0264: real time    0.0275
     EDDAV:  cpu time    1.5533: real time    1.5537
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7290: real time    1.7694

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6525687E-02  (-0.8166458E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624353 magnetization 

  free energy =  -0.461723328021E+03  energy without entropy=  -0.461458711260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    1.0734: real time    1.0737
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2594: real time    1.2820

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5345732E-05  (-0.5303874E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5703
  0.5703

  free energy =  -0.461723333367E+03  energy without entropy=  -0.461458715079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1053
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    0.8735: real time    0.8740
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9852: real time    1.0079

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2036995E-07  (-0.1097027E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624416 magnetization 

  free energy =  -0.461723333387E+03  energy without entropy=  -0.461458716727E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2266: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -632.31041  -624.52445  -622.77815     0.58283    -0.03201     0.38748
  Hartree     2.25602     7.05752     6.85582    -0.11192     0.10316    -0.23141
  E(xc)    -439.57155  -439.62523  -439.62875     0.02199    -0.02153     0.00282
  Local      29.42500    17.11192    17.32496     0.40581    -0.57036     0.26786
  n-local   377.58134   377.58134   377.58134     0.00000     0.00000     0.00000
  augment    17.15885    17.15885    17.15885     0.00000     0.00000     0.00000
  Kinetic   621.09286   622.31871   621.36921    -0.82570     0.56144    -0.23656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72062     9.16717     9.97180     0.07301     0.04069     0.19019
  in kB       2.42427     2.87849     3.13114     0.02292     0.01278     0.05972
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.71 kB
  Total+kin.     4.199       4.864       5.062      -0.051       0.004       0.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72333339 eV

  energy  without entropy=     -461.45871673  energy(sigma->0) =     -461.59102506
 
 d Force =-0.6513963E-02[-0.222E-01, 0.919E-02]  d Energy =-0.6520359E-02 0.640E-05
 d Force =-0.2227206E-01[-0.541E-01, 0.958E-02]  d Ewald  =-0.2227287E-01 0.813E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.723333  see above
  kinetic energy EKIN   =         9.057747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.42 K)
  nose potential ES     =        -8.686008
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351578 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5901
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.35 KBytes
  max/ min on nodes  :        803.79        797.34

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9695: real time    6.3740


--------------------------------------- Iteration   3676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1221
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    1.5656: real time    1.5667
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7411: real time    1.7846

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.9203513E-03  (-0.7740310E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0624695 magnetization 

  free energy =  -0.461722413016E+03  energy without entropy=  -0.461458409408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1092
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2587: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6087085E-05  (-0.6079314E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0624664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.461722419103E+03  energy without entropy=  -0.461458414556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1080
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8691: real time    0.8696
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9912: real time    1.0085

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.4891263E-07  (-0.1058227E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0624664 magnetization 

  free energy =  -0.461722419152E+03  energy without entropy=  -0.461458414972E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2283: real time    0.2287
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -632.30825  -624.60622  -622.69549     0.54317     0.05762     0.43663
  Hartree     2.28382     7.02601     6.86137    -0.08882     0.12356    -0.22234
  E(xc)    -439.57049  -439.62537  -439.62579     0.02182    -0.02271     0.00289
  Local      29.34503    17.22005    17.28019     0.34983    -0.60613     0.26355
  n-local   377.60096   377.60096   377.60096     0.00000     0.00000     0.00000
  augment    17.15905    17.15905    17.15905     0.00000     0.00000     0.00000
  Kinetic   621.18786   622.34546   621.24604    -0.83114     0.62107    -0.23258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.78649     9.20844     9.91484    -0.00513     0.17340     0.24816
  in kB       2.44495     2.89144     3.11325    -0.00161     0.05445     0.07792
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.71 kB
  Total+kin.     4.223       4.866       5.051      -0.067       0.033       0.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72241915 eV

  energy  without entropy=     -461.45841497  energy(sigma->0) =     -461.59041706
 
 d Force =-0.9448650E-03[-0.166E-01, 0.147E-01]  d Energy =-0.9142357E-03-0.306E-04
 d Force =-0.3034603E-02[-0.350E-01, 0.289E-01]  d Ewald  =-0.3034924E-02 0.321E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2084


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.722419  see above
  kinetic energy EKIN   =         9.066248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.68 K)
  nose potential ES     =        -8.696130
  nose kinetic   EPS    =         0.000635
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351666 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3788: real time    0.5850
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6402.73 KBytes
  max/ min on nodes  :        803.36        797.46

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9811: real time    6.3850


--------------------------------------- Iteration   3677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5689: real time    1.5693
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7445: real time    1.7847

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4657004E-02  (-0.7426931E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0624519 magnetization 

  free energy =  -0.461727076106E+03  energy without entropy=  -0.461463714526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1127
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0505: real time    1.0508
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2311: real time    1.2573

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6458100E-05  (-0.6422442E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0624475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6227
  0.6227

  free energy =  -0.461727082565E+03  energy without entropy=  -0.461463718713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1043
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8972: real time    0.8978
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0077: real time    1.0304

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.2111210E-07  (-0.1209827E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0624475 magnetization 

  free energy =  -0.461727082586E+03  energy without entropy=  -0.461463720792E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3346: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -632.28985  -624.70718  -622.62875     0.49656     0.14261     0.48597
  Hartree     2.31302     6.98655     6.86099    -0.06742     0.14479    -0.21248
  E(xc)    -439.56794  -439.62374  -439.62100     0.02154    -0.02391     0.00275
  Local      29.25590    17.35432    17.25538     0.29786    -0.64381     0.25638
  n-local   377.60747   377.60747   377.60747     0.00000     0.00000     0.00000
  augment    17.15892    17.15892    17.15892     0.00000     0.00000     0.00000
  Kinetic   621.28082   622.35579   621.12231    -0.83245     0.67787    -0.21955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.84684     9.22064     9.84382    -0.08391     0.29755     0.31307
  in kB       2.46390     2.89528     3.09096    -0.02635     0.09343     0.09830
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.72 kB
  Total+kin.     4.250       4.863       5.039      -0.083       0.059       0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72708259 eV

  energy  without entropy=     -461.46372079  energy(sigma->0) =     -461.59540169
 
 d Force = 0.4649591E-02[-0.110E-01, 0.203E-01]  d Energy = 0.4663434E-02-0.138E-04
 d Force = 0.1580573E-01[-0.163E-01, 0.479E-01]  d Ewald  = 0.1580580E-01-0.692E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2053


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.727083  see above
  kinetic energy EKIN   =         9.093927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.54 K)
  nose potential ES     =        -8.720800
  nose kinetic   EPS    =         0.002095
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351861 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5795
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        803.32        797.70

    ORTHCH:  cpu time    0.1019: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9718: real time    6.3777


--------------------------------------- Iteration   3678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5059: real time    1.5099
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6819: real time    1.7259

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.1007004E-01  (-0.7125116E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0623951 magnetization 

  free energy =  -0.461737152609E+03  energy without entropy=  -0.461474451909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1156
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0615: real time    1.0618
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2518: real time    1.2705

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5405787E-05  (-0.5386149E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0623870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095

  free energy =  -0.461737158014E+03  energy without entropy=  -0.461474456846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.8443: real time    0.8446
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9709: real time    0.9841

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.4310868E-07  (-0.9365214E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0623870 magnetization 

  free energy =  -0.461737158058E+03  energy without entropy=  -0.461474457570E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -632.25543  -624.82557  -622.57870     0.44363     0.22243     0.53541
  Hartree     2.34476     6.94078     6.85227    -0.04780     0.16677    -0.20180
  E(xc)    -439.56476  -439.62012  -439.61454     0.02114    -0.02507     0.00237
  Local      29.15707    17.51169    17.25274     0.24995    -0.68327     0.24580
  n-local   377.61120   377.61120   377.61120     0.00000     0.00000     0.00000
  augment    17.15847    17.15847    17.15847     0.00000     0.00000     0.00000
  Kinetic   621.37066   622.35008   620.99957    -0.82965     0.73110    -0.19737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.91047     9.21503     9.76952    -0.16273     0.41196     0.38440
  in kB       2.48388     2.89352     3.06762    -0.05110     0.12936     0.12070
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.72 kB
  Total+kin.     4.284       4.856       5.030      -0.098       0.082       0.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.73715806 eV

  energy  without entropy=     -461.47445757  energy(sigma->0) =     -461.60580781
 
 d Force = 0.1006199E-01[-0.570E-02, 0.258E-01]  d Energy = 0.1007547E-01-0.135E-04
 d Force = 0.3393106E-01[ 0.153E-02, 0.663E-01]  d Ewald  = 0.3393108E-01-0.228E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.737158  see above
  kinetic energy EKIN   =         9.140088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.98 K)
  nose potential ES     =        -8.759336
  nose kinetic   EPS    =         0.004228
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352178 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6238
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        804.02        797.97

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.8932: real time    6.3126


--------------------------------------- Iteration   3679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1203
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5267: real time    1.5270
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7023: real time    1.7434

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1514521E-01  (-0.6927760E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0622974 magnetization 

  free energy =  -0.461752303227E+03  energy without entropy=  -0.461490272011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1212: real time    0.1409
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0606: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2751: real time    1.2955

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7129363E-05  (-0.7108515E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0622901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  0.6821

  free energy =  -0.461752310356E+03  energy without entropy=  -0.461490281702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9182: real time    0.9184
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0419: real time    1.0626

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5859192E-07  (-0.1261763E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0622901 magnetization 

  free energy =  -0.461752310415E+03  energy without entropy=  -0.461490281554E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -632.20531  -624.95941  -622.54598     0.38506     0.29662     0.58486
  Hartree     2.37773     6.88808     6.83834    -0.02993     0.18944    -0.19020
  E(xc)    -439.56151  -439.61452  -439.60649     0.02061    -0.02614     0.00171
  Local      29.05038    17.69133    17.26867     0.20613    -0.72433     0.23122
  n-local   377.61245   377.61245   377.61245     0.00000     0.00000     0.00000
  augment    17.15772    17.15772    17.15772     0.00000     0.00000     0.00000
  Kinetic   621.45694   622.32881   620.87923    -0.82295     0.78012    -0.16578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.97690     9.19295     9.69245    -0.24107     0.51571     0.46181
  in kB       2.50474     2.88658     3.04342    -0.07570     0.16193     0.14501
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.73 kB
  Total+kin.     4.324       4.848       5.023      -0.113       0.102       0.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.75231041 eV

  energy  without entropy=     -461.49028155  energy(sigma->0) =     -461.62129598
 
 d Force = 0.1514909E-01[-0.736E-03, 0.310E-01]  d Energy = 0.1515236E-01-0.327E-05
 d Force = 0.5100634E-01[ 0.182E-01, 0.838E-01]  d Ewald  = 0.5100659E-01-0.247E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.752310  see above
  kinetic energy EKIN   =         9.203534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.95 K)
  nose potential ES     =        -8.810598
  nose kinetic   EPS    =         0.006777
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352598 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6382
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        805.00        797.50

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0046: real time    6.4650


--------------------------------------- Iteration   3680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5938: real time    1.5942
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7701: real time    1.8120

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1980562E-01  (-0.6455737E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0621712 magnetization 

  free energy =  -0.461772115974E+03  energy without entropy=  -0.461510752354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0473: real time    1.0476
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2354: real time    1.2528

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8293416E-05  (-0.8274191E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0621584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6118
  0.6118

  free energy =  -0.461772124268E+03  energy without entropy=  -0.461510763845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9055: real time    0.9057
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0292: real time    1.0462

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7446215E-07  (-0.1389838E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0621584 magnetization 

  free energy =  -0.461772124342E+03  energy without entropy=  -0.461510762667E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -632.13989  -625.10647  -622.53107     0.32162     0.36468     0.63421
  Hartree     2.41288     6.83027     6.81638    -0.01387     0.21266    -0.17755
  E(xc)    -439.55842  -439.60720  -439.59695     0.01999    -0.02709     0.00080
  Local      28.93543    17.88962    17.30553     0.16643    -0.76669     0.21220
  n-local   377.60856   377.60856   377.60856     0.00000     0.00000     0.00000
  augment    17.15667    17.15667    17.15667     0.00000     0.00000     0.00000
  Kinetic   621.53893   622.29262   620.76251    -0.81237     0.82435    -0.12508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04267     9.15258     9.61014    -0.31821     0.60792     0.54458
  in kB       2.52540     2.87391     3.01758    -0.09992     0.19089     0.17100
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.74 kB
  Total+kin.     4.368       4.837       5.017      -0.128       0.118       0.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.77212434 eV

  energy  without entropy=     -461.51076267  energy(sigma->0) =     -461.64144350
 
 d Force = 0.1978086E-01[ 0.371E-02, 0.359E-01]  d Energy = 0.1981393E-01-0.331E-04
 d Force = 0.6671781E-01[ 0.334E-01, 0.100E+00]  d Ewald  = 0.6671816E-01-0.355E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.772124  see above
  kinetic energy EKIN   =         9.282573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.40 K)
  nose potential ES     =        -8.873021
  nose kinetic   EPS    =         0.009424
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353148 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5831
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        804.22        797.54

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0323: real time    6.4059


--------------------------------------- Iteration   3681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1170
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5431: real time    1.5433
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7185: real time    1.7566

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2385206E-01  (-0.6126993E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0620148 magnetization 

  free energy =  -0.461795976331E+03  energy without entropy=  -0.461535264428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1140
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0607: real time    1.0610
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2503: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6133840E-05  (-0.6100790E-05)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0620015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682

  free energy =  -0.461795982465E+03  energy without entropy=  -0.461535271389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1091
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8860: real time    0.8863
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0104: real time    1.0256

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3733112E-07  (-0.1024565E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0620015 magnetization 

  free energy =  -0.461795982502E+03  energy without entropy=  -0.461535272308E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -632.05960  -625.26429  -622.53431     0.25411     0.42615     0.68335
  Hartree     2.44879     6.76656     6.79038     0.00035     0.23620    -0.16389
  E(xc)    -439.55537  -439.59848  -439.58604     0.01933    -0.02789    -0.00035
  Local      28.81409    18.10560    17.35861     0.13096    -0.80991     0.18843
  n-local   377.58979   377.58979   377.58979     0.00000     0.00000     0.00000
  augment    17.15542    17.15542    17.15542     0.00000     0.00000     0.00000
  Kinetic   621.61654   622.24244   620.65070    -0.79825     0.86331    -0.07523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09816     9.08554     9.51307    -0.39351     0.68786     0.63232
  in kB       2.54282     2.85286     2.98710    -0.12356     0.21599     0.19855
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.75 kB
  Total+kin.     4.414       4.820       5.008      -0.141       0.131       0.404


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79598250 eV

  energy  without entropy=     -461.53527231  energy(sigma->0) =     -461.66562741
 
 d Force = 0.2385715E-01[ 0.761E-02, 0.401E-01]  d Energy = 0.2385816E-01-0.101E-05
 d Force = 0.8077137E-01[ 0.469E-01, 0.115E+00]  d Ewald  = 0.8077157E-01-0.199E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.795983  see above
  kinetic energy EKIN   =         9.375051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.28 K)
  nose potential ES     =        -8.944653
  nose kinetic   EPS    =         0.011831
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353754 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6103
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        803.16        797.89

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9693: real time    6.3752


--------------------------------------- Iteration   3682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5102: real time    1.5105
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0060: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    1.6875: real time    1.7269

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2730075E-01  (-0.6447693E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0618418 magnetization 

  free energy =  -0.461823283215E+03  energy without entropy=  -0.461563192662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1145
    SETDIJ:  cpu time    0.0314: real time    0.0317
     EDDAV:  cpu time    1.0871: real time    1.0873
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0611
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2819: real time    1.3015

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5352701E-05  (-0.5345076E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0618189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6611
  0.6611

  free energy =  -0.461823288568E+03  energy without entropy=  -0.461563198996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8801: real time    0.8803
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0057: real time    1.0209

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.5207539E-07  (-0.9457888E-07)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0618189 magnetization 

  free energy =  -0.461823288620E+03  energy without entropy=  -0.461563199211E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -631.96500  -625.43024  -622.55585     0.18341     0.48059     0.73218
  Hartree     2.48663     6.69931     6.75734     0.01268     0.25993    -0.14918
  E(xc)    -439.55208  -439.58866  -439.57396     0.01863    -0.02853    -0.00168
  Local      28.68557    18.33472    17.43031     0.09984    -0.85361     0.15969
  n-local   377.57318   377.57318   377.57318     0.00000     0.00000     0.00000
  augment    17.15396    17.15396    17.15396     0.00000     0.00000     0.00000
  Kinetic   621.68938   622.17956   620.54464    -0.78069     0.89659    -0.01672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16015     9.01034     9.41813    -0.46613     0.75497     0.72429
  in kB       2.56228     2.82924     2.95729    -0.14637     0.23706     0.22743
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.76 kB
  Total+kin.     4.465       4.803       5.002      -0.154       0.141       0.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.82328862 eV

  energy  without entropy=     -461.56319921  energy(sigma->0) =     -461.69324392
 
 d Force = 0.2729067E-01[ 0.108E-01, 0.438E-01]  d Energy = 0.2730612E-01-0.154E-04
 d Force = 0.9289247E-01[ 0.583E-01, 0.127E+00]  d Ewald  = 0.9289236E-01 0.117E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.823289  see above
  kinetic energy EKIN   =         9.478377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.49 K)
  nose potential ES     =        -9.023213
  nose kinetic   EPS    =         0.013681
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354444 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6100
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        803.91        798.05

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9654: real time    6.3777


--------------------------------------- Iteration   3683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5885: real time    1.5888
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7646: real time    1.8022

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2990440E-01  (-0.8000059E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0616387 magnetization 

  free energy =  -0.461853192966E+03  energy without entropy=  -0.461593679601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1115
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0744: real time    1.0749
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2807

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1064433E-04  (-0.1060480E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0616221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331

  free energy =  -0.461853203611E+03  energy without entropy=  -0.461593690867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1100
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9355: real time    0.9358
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0605: real time    1.0753

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.8307825E-07  (-0.1724775E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0616221 magnetization 

  free energy =  -0.461853203694E+03  energy without entropy=  -0.461593692089E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.85668  -625.60155  -622.59571     0.11044     0.52757     0.78056
  Hartree     2.52518     6.62780     6.72160     0.02309     0.28363    -0.13344
  E(xc)    -439.54829  -439.57780  -439.56098     0.01792    -0.02899    -0.00320
  Local      28.55154    18.57554    17.51530     0.07323    -0.89727     0.12588
  n-local   377.54920   377.54920   377.54920     0.00000     0.00000     0.00000
  augment    17.15240    17.15240    17.15240     0.00000     0.00000     0.00000
  Kinetic   621.75778   622.10530   620.44537    -0.76014     0.92399     0.05011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.21963     8.91940     9.31569    -0.53547     0.80892     0.81990
  in kB       2.58096     2.80069     2.92512    -0.16814     0.25400     0.25745
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.77 kB
  Total+kin.     4.519       4.782       4.995      -0.165       0.146       0.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.85320369 eV

  energy  without entropy=     -461.59369209  energy(sigma->0) =     -461.72344789
 
 d Force = 0.2994010E-01[ 0.132E-01, 0.467E-01]  d Energy = 0.2991507E-01 0.250E-04
 d Force = 0.1028471E+00[ 0.676E-01, 0.138E+00]  d Ewald  = 0.1028465E+00 0.639E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.853204  see above
  kinetic energy EKIN   =         9.589489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.94 K)
  nose potential ES     =        -9.106151
  nose kinetic   EPS    =         0.014721
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355144 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5935
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        803.75        798.24

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0777: real time    6.4652


--------------------------------------- Iteration   3684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5648: real time    1.5652
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7405: real time    1.7811

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3173617E-01  (-0.8078915E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0614350 magnetization 

  free energy =  -0.461884939776E+03  energy without entropy=  -0.461625944495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0567: real time    1.0572
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2465: real time    1.2644

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8494935E-05  (-0.8483449E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0614130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  0.6862

  free energy =  -0.461884948271E+03  energy without entropy=  -0.461625954591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1130
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9601: real time    0.9603
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0838: real time    1.1017

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9292262E-07  (-0.1304693E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0614130 magnetization 

  free energy =  -0.461884948364E+03  energy without entropy=  -0.461625954712E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2141: real time    0.2142
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -631.73532  -625.77534  -622.65373     0.03617     0.56670     0.82836
  Hartree     2.56536     6.55445     6.67990     0.03164     0.30692    -0.11670
  E(xc)    -439.54390  -439.56589  -439.54755     0.01719    -0.02925    -0.00496
  Local      28.41148    18.82312    17.61607     0.05114    -0.94027     0.08706
  n-local   377.51946   377.51946   377.51946     0.00000     0.00000     0.00000
  augment    17.15072    17.15072    17.15072     0.00000     0.00000     0.00000
  Kinetic   621.82126   622.02138   620.35376    -0.73676     0.94539     0.12433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.27758     8.81641     9.20714    -0.60062     0.84949     0.91809
  in kB       2.59916     2.76835     2.89104    -0.18859     0.26674     0.28828
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.77 kB
  Total+kin.     4.574       4.759       4.986      -0.175       0.148       0.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.88494836 eV

  energy  without entropy=     -461.62595471  energy(sigma->0) =     -461.75545154
 
 d Force = 0.3175391E-01[ 0.148E-01, 0.488E-01]  d Energy = 0.3174467E-01 0.924E-05
 d Force = 0.1104414E+00[ 0.744E-01, 0.147E+00]  d Ewald  = 0.1104404E+00 0.104E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.884948  see above
  kinetic energy EKIN   =         9.704986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.53 K)
  nose potential ES     =        -9.190724
  nose kinetic   EPS    =         0.014797
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355889 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6034
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.55        798.05

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0638: real time    6.4642


--------------------------------------- Iteration   3685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5216: real time    1.5220
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6972: real time    1.7373

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3267779E-01  (-0.8261508E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0612169 magnetization 

  free energy =  -0.461917626061E+03  energy without entropy=  -0.461659074534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1152
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0602: real time    0.0609
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2697

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6867736E-05  (-0.6813522E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0611935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5510
  0.5510

  free energy =  -0.461917632929E+03  energy without entropy=  -0.461659082447E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1096
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.8735: real time    0.8737
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9974: real time    1.0134

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3314426E-07  (-0.1309878E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0611935 magnetization 

  free energy =  -0.461917632962E+03  energy without entropy=  -0.461659083395E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -631.60164  -625.94865  -622.72963    -0.03841     0.59765     0.87545
  Hartree     2.60646     6.47826     6.63678     0.03834     0.32967    -0.09901
  E(xc)    -439.53897  -439.55279  -439.53412     0.01642    -0.02930    -0.00699
  Local      28.26659    19.07612    17.72694     0.03373    -0.98214     0.04338
  n-local   377.48758   377.48758   377.48758     0.00000     0.00000     0.00000
  augment    17.14897    17.14897    17.14897     0.00000     0.00000     0.00000
  Kinetic   621.88025   621.92920   620.27070    -0.71098     0.96073     0.20527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.33774     8.70720     9.09573    -0.66090     0.87660     1.01809
  in kB       2.61805     2.73406     2.85605    -0.20752     0.27525     0.31968
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.78 kB
  Total+kin.     4.632       4.735       4.975      -0.184       0.145       0.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.91763296 eV

  energy  without entropy=     -461.65908340  energy(sigma->0) =     -461.78835818
 
 d Force = 0.3268875E-01[ 0.154E-01, 0.500E-01]  d Energy = 0.3268460E-01 0.415E-05
 d Force = 0.1155306E+00[ 0.787E-01, 0.152E+00]  d Ewald  = 0.1155284E+00 0.223E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2076


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.917633  see above
  kinetic energy EKIN   =         9.821191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.14 K)
  nose potential ES     =        -9.274083
  nose kinetic   EPS    =         0.013881
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356644 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5707
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        803.52        797.62

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.9683: real time    6.4151


--------------------------------------- Iteration   3686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5922: real time    1.5927
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7686: real time    1.8073

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3265705E-01  (-0.8967651E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609903 magnetization 

  free energy =  -0.461950289977E+03  energy without entropy=  -0.461692090672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1155
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1075: real time    1.1078
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2962: real time    1.3161

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1205012E-04  (-0.1204707E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.461950302027E+03  energy without entropy=  -0.461692107041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1664: real time    1.1670
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2886: real time    1.3074

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.1746566E-06  (-0.2284175E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0609708 magnetization 

  free energy =  -0.461950302202E+03  energy without entropy=  -0.461692105433E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.45648  -626.11850  -622.82293    -0.11230     0.62013     0.92168
  Hartree     2.64869     6.40216     6.58960     0.04322     0.35163    -0.08039
  E(xc)    -439.53365  -439.53845  -439.52105     0.01561    -0.02918    -0.00929
  Local      28.11719    19.32890    17.84948     0.02102    -1.02232    -0.00487
  n-local   377.45247   377.45247   377.45247     0.00000     0.00000     0.00000
  augment    17.14718    17.14718    17.14718     0.00000     0.00000     0.00000
  Kinetic   621.93458   621.83068   620.19689    -0.68297     0.97014     0.29170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39849     8.59295     8.98015    -0.71542     0.89041     1.11884
  in kB       2.63712     2.69818     2.81976    -0.22464     0.27959     0.35132
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.79 kB
  Total+kin.     4.690       4.710       4.962      -0.191       0.139       0.532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.95030220 eV

  energy  without entropy=     -461.69210543  energy(sigma->0) =     -461.82120382
 
 d Force = 0.3268895E-01[ 0.151E-01, 0.503E-01]  d Energy = 0.3266924E-01 0.197E-04
 d Force = 0.1180120E+00[ 0.804E-01, 0.156E+00]  d Ewald  = 0.1180090E+00 0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.950302  see above
  kinetic energy EKIN   =         9.934222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.65 K)
  nose potential ES     =        -9.353361
  nose kinetic   EPS    =         0.012076
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357365 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5900
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        803.28        797.66

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.3509: real time    6.7490


--------------------------------------- Iteration   3687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5806: real time    1.5810
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7572: real time    1.7960

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3176170E-01  (-0.1008398E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0607609 magnetization 

  free energy =  -0.461982063732E+03  energy without entropy=  -0.461724112803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1169
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2377: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1276555E-04  (-0.1272880E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0607438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.461982076497E+03  energy without entropy=  -0.461724127261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0095: real time    1.0098
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1351: real time    1.1571

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1120393E-06  (-0.1930826E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0607438 magnetization 

  free energy =  -0.461982076609E+03  energy without entropy=  -0.461724128365E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.30075  -626.28197  -622.93304    -0.18452     0.63394     0.96691
  Hartree     2.69176     6.32436     6.54284     0.04626     0.37237    -0.06108
  E(xc)    -439.52807  -439.52300  -439.50859     0.01473    -0.02892    -0.01179
  Local      27.96416    19.58102    17.97785     0.01314    -1.05990    -0.05716
  n-local   377.41866   377.41866   377.41866     0.00000     0.00000     0.00000
  augment    17.14538    17.14538    17.14538     0.00000     0.00000     0.00000
  Kinetic   621.98479   621.72690   620.13316    -0.65316     0.97377     0.38276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46442     8.47985     8.86477    -0.76356     0.89127     1.21964
  in kB       2.65782     2.66267     2.78353    -0.23976     0.27986     0.38297
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.79 kB
  Total+kin.     4.750       4.685       4.946      -0.196       0.130       0.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.98207661 eV

  energy  without entropy=     -461.72412836  energy(sigma->0) =     -461.85310249
 
 d Force = 0.3179236E-01[ 0.140E-01, 0.496E-01]  d Energy = 0.3177441E-01 0.180E-04
 d Force = 0.1178533E+00[ 0.794E-01, 0.156E+00]  d Ewald  = 0.1178494E+00 0.392E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.982077  see above
  kinetic energy EKIN   =        10.040187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.94 K)
  nose potential ES     =        -9.425769
  nose kinetic   EPS    =         0.009614
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358045 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3757: real time    0.5996
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6401.99 KBytes
  max/ min on nodes  :        803.01        797.81

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1147: real time    6.5451


--------------------------------------- Iteration   3688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1207
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.5127: real time    1.5131
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6885: real time    1.7294

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.2996791E-01  (-0.9832445E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605388 magnetization 

  free energy =  -0.462012044410E+03  energy without entropy=  -0.461754224102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1128
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0819: real time    1.0821
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2699: real time    1.2892

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9891767E-05  (-0.9870283E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.462012054302E+03  energy without entropy=  -0.461754239428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9413: real time    0.9417
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0581: real time    1.0819

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8953339E-07  (-0.1583855E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605167 magnetization 

  free energy =  -0.462012054391E+03  energy without entropy=  -0.461754238189E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0662
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2261: real time    0.2263
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -631.13543  -626.43622  -623.05919    -0.25408     0.63895     1.01098
  Hartree     2.73557     6.24872     6.49308     0.04758     0.39169    -0.04116
  E(xc)    -439.52215  -439.50689  -439.49687     0.01378    -0.02855    -0.01438
  Local      27.80817    19.82602    18.11426     0.00999    -1.09434    -0.11299
  n-local   377.38616   377.38616   377.38616     0.00000     0.00000     0.00000
  augment    17.14357    17.14357    17.14357     0.00000     0.00000     0.00000
  Kinetic   622.03060   621.61983   620.08013    -0.62171     0.97195     0.47689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.53501     8.36970     8.74965    -0.80444     0.87969     1.31934
  in kB       2.67999     2.62808     2.74739    -0.25259     0.27622     0.41427
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.80 kB
  Total+kin.     4.809       4.659       4.927      -0.199       0.117       0.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.01205439 eV

  energy  without entropy=     -461.75423819  energy(sigma->0) =     -461.88314629
 
 d Force = 0.2997250E-01[ 0.119E-01, 0.481E-01]  d Energy = 0.2997778E-01-0.528E-05
 d Force = 0.1150846E+00[ 0.759E-01, 0.154E+00]  d Ewald  = 0.1150796E+00 0.495E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2222


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.012054  see above
  kinetic energy EKIN   =        10.135243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.90 K)
  nose potential ES     =        -9.488693
  nose kinetic   EPS    =         0.006825
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358679 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3745: real time    0.6408
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        803.01        797.66

    ORTHCH:  cpu time    0.1003: real time    0.1003
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.9975: real time    6.4717


--------------------------------------- Iteration   3689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5894: real time    1.5897
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7647: real time    1.8044

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2721217E-01  (-0.1155300E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0603132 magnetization 

  free energy =  -0.462039266472E+03  energy without entropy=  -0.461781455606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1143
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0560: real time    1.0564
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    1.2422: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1482574E-04  (-0.1478730E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0603039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6112
  0.6112

  free energy =  -0.462039281297E+03  energy without entropy=  -0.461781470897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1328
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9859: real time    0.9864
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0947: real time    1.1444

 eigenvalue-minimisations  :   492
 total energy-change (2. order) :-0.1380477E-06  (-0.2255897E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0603039 magnetization 

  free energy =  -0.462039281436E+03  energy without entropy=  -0.461781472709E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.96158  -626.57857  -623.20049    -0.32005     0.63511     1.05372
  Hartree     2.78042     6.17332     6.44534     0.04714     0.40930    -0.02076
  E(xc)    -439.51565  -439.49083  -439.48597     0.01282    -0.02806    -0.01699
  Local      27.64947    20.06379    18.25216     0.01168    -1.12497    -0.17184
  n-local   377.35546   377.35546   377.35546     0.00000     0.00000     0.00000
  augment    17.14189    17.14189    17.14189     0.00000     0.00000     0.00000
  Kinetic   622.07304   621.51050   620.03891    -0.58900     0.96496     0.57306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61156     8.26408     8.63581    -0.83741     0.85634     1.41718
  in kB       2.70402     2.59492     2.71164    -0.26295     0.26889     0.44500
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.80 kB
  Total+kin.     4.868       4.634       4.905      -0.201       0.102       0.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.03928144 eV

  energy  without entropy=     -461.78147271  energy(sigma->0) =     -461.91037707
 
 d Force = 0.2722012E-01[ 0.884E-02, 0.456E-01]  d Energy = 0.2722704E-01-0.693E-05
 d Force = 0.1098069E+00[ 0.699E-01, 0.150E+00]  d Ewald  = 0.1098008E+00 0.605E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2162


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.039281  see above
  kinetic energy EKIN   =        10.215744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.40 K)
  nose potential ES     =        -9.539789
  nose kinetic   EPS    =         0.004101
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359226 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3750: real time    0.6626
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6402.27 KBytes
  max/ min on nodes  :        803.32        797.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0787: real time    6.6152


--------------------------------------- Iteration   3690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1226
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5879: real time    1.5882
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7644: real time    1.8069

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2370301E-01  (-0.1094603E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0601258 magnetization 

  free energy =  -0.462062984304E+03  energy without entropy=  -0.461805050306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1080
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0609: real time    1.0612
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2474: real time    1.2634

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1017148E-04  (-0.1016039E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0601130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125

  free energy =  -0.462062994476E+03  energy without entropy=  -0.461805065459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1088
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0176: real time    1.0180
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1410: real time    1.1557

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.9772066E-07  (-0.1542961E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0601130 magnetization 

  free energy =  -0.462062994573E+03  energy without entropy=  -0.461805063426E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.78035  -626.70656  -623.35589    -0.38158     0.62250     1.09498
  Hartree     2.82552     6.10158     6.39633     0.04519     0.42484    -0.00016
  E(xc)    -439.50832  -439.47576  -439.47609     0.01188    -0.02744    -0.01958
  Local      27.48950    20.28879    18.39358     0.01786    -1.15113    -0.23286
  n-local   377.32358   377.32358   377.32358     0.00000     0.00000     0.00000
  augment    17.14034    17.14034    17.14034     0.00000     0.00000     0.00000
  Kinetic   622.11171   621.40038   620.01032    -0.55509     0.95323     0.66959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69048     8.16086     8.52068    -0.86173     0.82199     1.51196
  in kB       2.72881     2.56250     2.67549    -0.27058     0.25810     0.47476
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.80 kB
  Total+kin.     4.924       4.607       4.877      -0.200       0.083       0.628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.06299457 eV

  energy  without entropy=     -461.80506343  energy(sigma->0) =     -461.93402900
 
 d Force = 0.2372690E-01[ 0.523E-02, 0.422E-01]  d Energy = 0.2371314E-01 0.138E-04
 d Force = 0.1021757E+00[ 0.617E-01, 0.143E+00]  d Ewald  = 0.1021687E+00 0.708E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.062995  see above
  kinetic energy EKIN   =        10.278584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.35 K)
  nose potential ES     =        -9.577071
  nose kinetic   EPS    =         0.001840
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359641 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.6315
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        803.20        797.46

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1338: real time    6.5787


--------------------------------------- Iteration   3691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.5398: real time    1.5401
       DOS:  cpu time    0.0026: real time    0.0048
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7169: real time    1.7572

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1958802E-01  (-0.9779811E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0599491 magnetization 

  free energy =  -0.462082582495E+03  energy without entropy=  -0.461824396711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0723: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0058: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.2636: real time    1.2858

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9988838E-05  (-0.9917960E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0599340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5641
  0.5641

  free energy =  -0.462082592484E+03  energy without entropy=  -0.461824407183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1155
    SETDIJ:  cpu time    0.0311: real time    0.0313
     EDDAV:  cpu time    1.0319: real time    1.0322
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1525: real time    1.1814

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.5272386E-07  (-0.1933430E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0599340 magnetization 

  free energy =  -0.462082592536E+03  energy without entropy=  -0.461824408720E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3354
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2949: real time    0.2976
    FORHAR:  cpu time    0.2271: real time    0.2297
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -630.59300  -626.81802  -623.52420    -0.43787     0.60128     1.13454
  Hartree     2.87173     6.03144     6.35097     0.04179     0.43817     0.02051
  E(xc)    -439.50019  -439.46255  -439.46755     0.01098    -0.02670    -0.02217
  Local      27.32789    20.50157    18.53204     0.02837    -1.17234    -0.29531
  n-local   377.29986   377.29986   377.29986     0.00000     0.00000     0.00000
  augment    17.13887    17.13887    17.13887     0.00000     0.00000     0.00000
  Kinetic   622.14731   621.28995   619.99519    -0.52026     0.93704     0.76539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78098     8.06962     8.41368    -0.87698     0.77746     1.60297
  in kB       2.75722     2.53386     2.64189    -0.27537     0.24412     0.50333
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.80 kB
  Total+kin.     4.979       4.581       4.847      -0.197       0.062       0.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.08259254 eV

  energy  without entropy=     -461.82440872  energy(sigma->0) =     -461.95350063
 
 d Force = 0.1957617E-01[ 0.879E-03, 0.383E-01]  d Energy = 0.1959796E-01-0.218E-04
 d Force = 0.9241718E-01[ 0.514E-01, 0.133E+00]  d Ewald  = 0.9240918E-01 0.800E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2236


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.082593  see above
  kinetic energy EKIN   =        10.321221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.67 K)
  nose potential ES     =        -9.598989
  nose kinetic   EPS    =         0.000395
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359965 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5590
    FEWALD:  cpu time    0.0238: real time    0.0247

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        803.32        796.76

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1287: real time    6.5509


--------------------------------------- Iteration   3692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.2163
    SETDIJ:  cpu time    0.0266: real time    0.0277
     EDDAV:  cpu time    1.5560: real time    1.5606
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7330: real time    1.8751

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1475421E-01  (-0.9563602E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0597905 magnetization 

  free energy =  -0.462097346694E+03  energy without entropy=  -0.461838777090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1170
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0737: real time    1.0739
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2658: real time    1.2860

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1233759E-04  (-0.1229805E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0597836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.462097359032E+03  energy without entropy=  -0.461838794153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9969: real time    0.9971
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1285: real time    1.1467

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.1245908E-06  (-0.2171497E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0597836 magnetization 

  free energy =  -0.462097359156E+03  energy without entropy=  -0.461838791372E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.40083  -626.91106  -623.70413    -0.48823     0.57175     1.17225
  Hartree     2.91759     5.96614     6.30634     0.03707     0.44897     0.04100
  E(xc)    -439.49168  -439.45176  -439.46076     0.01009    -0.02587    -0.02474
  Local      27.16692    20.69712    18.66926     0.04299    -1.18794    -0.35819
  n-local   377.26919   377.26919   377.26919     0.00000     0.00000     0.00000
  augment    17.13762    17.13762    17.13762     0.00000     0.00000     0.00000
  Kinetic   622.17954   621.18044   619.99409    -0.48462     0.91689     0.85876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.86687     7.97621     8.30012    -0.88270     0.72380     1.68909
  in kB       2.78419     2.50453     2.60623    -0.27717     0.22727     0.53037
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.80 kB
  Total+kin.     5.028       4.553       4.808      -0.192       0.039       0.668


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.09735916 eV

  energy  without entropy=     -461.83879137  energy(sigma->0) =     -461.96807526
 
 d Force = 0.1479077E-01[-0.404E-02, 0.336E-01]  d Energy = 0.1476662E-01 0.242E-04
 d Force = 0.8080907E-01[ 0.394E-01, 0.122E+00]  d Ewald  = 0.8079985E-01 0.922E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2041


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.097359  see above
  kinetic energy EKIN   =        10.341728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.31 K)
  nose potential ES     =        -9.604491
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360104 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.6144
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.19 KBytes
  max/ min on nodes  :        803.75        797.54

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1199: real time    6.9986


--------------------------------------- Iteration   3693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5897: real time    1.5900
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7662: real time    1.8030

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9542610E-02  (-0.9615920E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0596633 magnetization 

  free energy =  -0.462106901642E+03  energy without entropy=  -0.461847827760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0736: real time    1.0738
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2877

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1064184E-04  (-0.1060312E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0596609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.462106912283E+03  energy without entropy=  -0.461847838142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9757: real time    0.9761
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0895: real time    1.1158

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9034375E-07  (-0.1792475E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0596609 magnetization 

  free energy =  -0.462106912374E+03  energy without entropy=  -0.461847840043E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2269: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.20523  -626.98417  -623.89427    -0.53210     0.53428     1.20792
  Hartree     2.96473     5.90348     6.26613     0.03098     0.45696     0.06113
  E(xc)    -439.48372  -439.44343  -439.45610     0.00917    -0.02499    -0.02728
  Local      27.00556    20.87667    18.80008     0.06161    -1.19726    -0.42073
  n-local   377.24567   377.24567   377.24567     0.00000     0.00000     0.00000
  augment    17.13661    17.13661    17.13661     0.00000     0.00000     0.00000
  Kinetic   622.20907   621.07213   620.00777    -0.44838     0.89298     0.94876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96121     7.89548     8.19441    -0.87872     0.66198     1.76980
  in kB       2.81382     2.47918     2.57304    -0.27592     0.20786     0.55572
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.79 kB
  Total+kin.     5.075       4.525       4.767      -0.185       0.015       0.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10691237 eV

  energy  without entropy=     -461.84784004  energy(sigma->0) =     -461.97737621
 
 d Force = 0.9560428E-02[-0.932E-02, 0.284E-01]  d Energy = 0.9553217E-02 0.721E-05
 d Force = 0.6766660E-01[ 0.260E-01, 0.109E+00]  d Ewald  = 0.6765662E-01 0.998E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.1914


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.106912  see above
  kinetic energy EKIN   =        10.339044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.23 K)
  nose potential ES     =        -9.593072
  nose kinetic   EPS    =         0.000827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360113 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5517
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        804.02        798.28

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.1232: real time    6.4689


--------------------------------------- Iteration   3694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5433: real time    1.5436
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7200: real time    1.7572

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4062872E-02  (-0.9333823E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0595682 magnetization 

  free energy =  -0.462110975156E+03  energy without entropy=  -0.461851284767E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0618: real time    1.0620
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2501: real time    1.2673

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1006288E-04  (-0.1003217E-04)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0595666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  0.6769

  free energy =  -0.462110985218E+03  energy without entropy=  -0.461851301463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9761: real time    0.9763
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1010: real time    1.1252

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8910774E-07  (-0.1772233E-06)
 number of electron     249.9999984 magnetization 
 augmentation part        2.0595666 magnetization 

  free energy =  -0.462110985308E+03  energy without entropy=  -0.461851297986E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -630.00768  -627.03621  -624.09312    -0.56901     0.48935     1.24134
  Hartree     3.01076     5.84704     6.22803     0.02387     0.46202     0.08068
  E(xc)    -439.47740  -439.43718  -439.45367     0.00822    -0.02409    -0.02972
  Local      26.84718    21.03532    18.92569     0.08368    -1.19997    -0.48199
  n-local   377.22681   377.22681   377.22681     0.00000     0.00000     0.00000
  augment    17.13582    17.13582    17.13582     0.00000     0.00000     0.00000
  Kinetic   622.23515   620.96595   620.03667    -0.41177     0.86582     1.03393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.05916     7.82607     8.09474    -0.86501     0.59313     1.84424
  in kB       2.84457     2.45738     2.54174    -0.27161     0.18624     0.57909
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.78 kB
  Total+kin.     5.116       4.497       4.721      -0.176      -0.011       0.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.11098531 eV

  energy  without entropy=     -461.85129799  energy(sigma->0) =     -461.98114165
 
 d Force = 0.4088431E-02[-0.148E-01, 0.229E-01]  d Energy = 0.4072934E-02 0.155E-04
 d Force = 0.5335114E-01[ 0.116E-01, 0.951E-01]  d Ewald  = 0.5334049E-01 0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1919


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.110985  see above
  kinetic energy EKIN   =        10.313038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.42 K)
  nose potential ES     =        -9.564797
  nose kinetic   EPS    =         0.002780
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359965 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5649
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.39 KBytes
  max/ min on nodes  :        803.52        798.05

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0596: real time    6.4198


--------------------------------------- Iteration   3695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.6148: real time    1.6150
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7907: real time    1.8272

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1551029E-02  (-0.9421986E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0595018 magnetization 

  free energy =  -0.462109434189E+03  energy without entropy=  -0.461849041455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0481: real time    1.0483
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2375: real time    1.2544

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9133774E-05  (-0.9096775E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0595035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  0.7422

  free energy =  -0.462109443323E+03  energy without entropy=  -0.461849048165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0646: real time    1.0648
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1887: real time    1.2049

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6027267E-07  (-0.1592744E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0595035 magnetization 

  free energy =  -0.462109443383E+03  energy without entropy=  -0.461849050662E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.80966  -627.06646  -624.29911    -0.59864     0.43755     1.27234
  Hartree     3.05834     5.79355     6.19523     0.01569     0.46395     0.09935
  E(xc)    -439.47374  -439.43226  -439.45324     0.00723    -0.02315    -0.03197
  Local      26.68982    21.17600    19.04156     0.10910    -1.19560    -0.54119
  n-local   377.20628   377.20628   377.20628     0.00000     0.00000     0.00000
  augment    17.13530    17.13530    17.13530     0.00000     0.00000     0.00000
  Kinetic   622.25805   620.86158   620.08165    -0.37504     0.83554     1.11367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.15289     7.76250     7.99617    -0.84166     0.51830     1.91220
  in kB       2.87400     2.43742     2.51079    -0.26428     0.16275     0.60043
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.76 kB
  Total+kin.     5.151       4.469       4.670      -0.165      -0.038       0.714


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10944338 eV

  energy  without entropy=     -461.84905066  energy(sigma->0) =     -461.97924702
 
 d Force =-0.1523414E-02[-0.204E-01, 0.173E-01]  d Energy =-0.1541924E-02 0.185E-04
 d Force = 0.3823298E-01[-0.358E-02, 0.800E-01]  d Ewald  = 0.3822168E-01 0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.109443  see above
  kinetic energy EKIN   =        10.264406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.91 K)
  nose potential ES     =        -9.520309
  nose kinetic   EPS    =         0.005678
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359668 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5888
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.12 KBytes
  max/ min on nodes  :        804.14        797.97

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.2086: real time    6.5892


--------------------------------------- Iteration   3696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1196
    SETDIJ:  cpu time    0.0302: real time    0.0305
     EDDAV:  cpu time    1.5419: real time    1.5423
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7223: real time    1.7626

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.7078115E-02  (-0.9307506E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0594663 magnetization 

  free energy =  -0.462102365208E+03  energy without entropy=  -0.461841192894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0609: real time    1.0616
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2714

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8006136E-05  (-0.7978365E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0594724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7259
  0.7259

  free energy =  -0.462102373214E+03  energy without entropy=  -0.461841206024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1145
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9342: real time    0.9344
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0538: real time    1.0770

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.7418066E-07  (-0.1424974E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0594724 magnetization 

  free energy =  -0.462102373288E+03  energy without entropy=  -0.461841201916E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0692
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.61272  -627.07458  -624.51062    -0.62079     0.37955     1.30070
  Hartree     3.10379     5.74725     6.16585     0.00683     0.46265     0.11692
  E(xc)    -439.47320  -439.42794  -439.45432     0.00622    -0.02217    -0.03396
  Local      26.53818    21.29388    19.14857     0.13716    -1.18396    -0.59742
  n-local   377.19394   377.19394   377.19394     0.00000     0.00000     0.00000
  augment    17.13505    17.13505    17.13505     0.00000     0.00000     0.00000
  Kinetic   622.27669   620.75980   620.14304    -0.33831     0.80260     1.18673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.25024     7.71590     7.91003    -0.80889     0.43868     1.97297
  in kB       2.90457     2.42279     2.48375    -0.25399     0.13774     0.61951
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.75 kB
  Total+kin.     5.181       4.443       4.617      -0.152      -0.065       0.724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.10237329 eV

  energy  without entropy=     -461.84120192  energy(sigma->0) =     -461.97178760
 
 d Force =-0.7089514E-02[-0.258E-01, 0.116E-01]  d Energy =-0.7070095E-02-0.194E-04
 d Force = 0.2270632E-01[-0.190E-01, 0.644E-01]  d Ewald  = 0.2269439E-01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2094


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.102373  see above
  kinetic energy EKIN   =        10.194715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.74 K)
  nose potential ES     =        -9.460807
  nose kinetic   EPS    =         0.009190
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359275 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.6526
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        804.22        797.66

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    6.0148: real time    6.4923


--------------------------------------- Iteration   3697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1363
    SETDIJ:  cpu time    0.0264: real time    0.0279
     EDDAV:  cpu time    1.5161: real time    1.5193
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6928: real time    1.7534

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.1237786E-01  (-0.9827112E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0594633 magnetization 

  free energy =  -0.462089995358E+03  energy without entropy=  -0.461828001347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0848: real time    1.0851
       DOS:  cpu time    0.0024: real time    0.0041
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2744: real time    1.2932

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7908401E-05  (-0.7867007E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0594722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571

  free energy =  -0.462090003266E+03  energy without entropy=  -0.461828005587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1121
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9195: real time    0.9197
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0318: real time    1.0599

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.4831008E-07  (-0.1486093E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0594722 magnetization 

  free energy =  -0.462090003314E+03  energy without entropy=  -0.461828008729E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.41837  -627.06070  -624.72598    -0.63538     0.31609     1.32619
  Hartree     3.15113     5.70369     6.14239    -0.00269     0.45800     0.13310
  E(xc)    -439.47563  -439.42375  -439.45651     0.00523    -0.02114    -0.03570
  Local      26.38869    21.39389    19.24319     0.16770    -1.16459    -0.64986
  n-local   377.18748   377.18748   377.18748     0.00000     0.00000     0.00000
  augment    17.13508    17.13508    17.13508     0.00000     0.00000     0.00000
  Kinetic   622.29141   620.65966   620.22128    -0.30192     0.76696     1.25289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.34829     7.68386     7.83544    -0.76707     0.35531     2.02662
  in kB       2.93536     2.41273     2.46032    -0.24086     0.11157     0.63636
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.73 kB
  Total+kin.     5.205       4.420       4.563      -0.138      -0.093       0.732


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.09000331 eV

  energy  without entropy=     -461.82800873  energy(sigma->0) =     -461.95900602
 
 d Force =-0.1236952E-01[-0.309E-01, 0.615E-02]  d Energy =-0.1236997E-01 0.452E-06
 d Force = 0.7135198E-02[-0.344E-01, 0.486E-01]  d Ewald  = 0.7122911E-02 0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2228


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.090003  see above
  kinetic energy EKIN   =        10.106378
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.00 K)
  nose potential ES     =        -9.388009
  nose kinetic   EPS    =         0.012893
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358741 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.6452
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        804.14        797.97

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9932: real time    6.5057


--------------------------------------- Iteration   3698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1166
    SETDIJ:  cpu time    0.0273: real time    0.0275
     EDDAV:  cpu time    1.5495: real time    1.5497
       DOS:  cpu time    0.0026: real time    0.0042
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7274: real time    1.7663

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1723063E-01  (-0.1052532E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0594900 magnetization 

  free energy =  -0.462072772634E+03  energy without entropy=  -0.461809936251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0617: real time    1.0621
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0607: real time    0.0612
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2552: real time    1.2717

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7207237E-05  (-0.7191722E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0594947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7273
  0.7273

  free energy =  -0.462072779841E+03  energy without entropy=  -0.461809947233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1158
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8831: real time    0.8833
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0130: real time    1.0288

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.4268850E-07  (-0.1318008E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0594947 magnetization 

  free energy =  -0.462072779884E+03  energy without entropy=  -0.461809944032E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.22809  -627.02527  -624.94353    -0.64242     0.24794     1.34859
  Hartree     3.19586     5.66731     6.12347    -0.01276     0.44993     0.14776
  E(xc)    -439.48020  -439.41971  -439.45960     0.00429    -0.02006    -0.03721
  Local      26.24665    21.47180    19.32607     0.20029    -1.13736    -0.69778
  n-local   377.18235   377.18235   377.18235     0.00000     0.00000     0.00000
  augment    17.13529    17.13529    17.13529     0.00000     0.00000     0.00000
  Kinetic   622.30121   620.56128   620.31646    -0.26602     0.72899     1.31124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44156     7.66154     7.76900    -0.71663     0.26943     2.07260
  in kB       2.96465     2.40572     2.43946    -0.22502     0.08460     0.65080
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.71 kB
  Total+kin.     5.223       4.398       4.508      -0.121      -0.121       0.738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.07277988 eV

  energy  without entropy=     -461.80994403  energy(sigma->0) =     -461.94136196
 
 d Force =-0.1724650E-01[-0.355E-01, 0.105E-02]  d Energy =-0.1722343E-01-0.231E-04
 d Force =-0.8129137E-02[-0.493E-01, 0.330E-01]  d Ewald  =-0.8141694E-02 0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.072780  see above
  kinetic energy EKIN   =        10.002415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.77 K)
  nose potential ES     =        -9.304094
  nose kinetic   EPS    =         0.016330
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358129 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3763: real time    0.5862
    FEWALD:  cpu time    0.0231: real time    0.0234

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        805.16        798.44

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9868: real time    6.3690


--------------------------------------- Iteration   3699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1236
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5650: real time    1.5652
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7413: real time    1.7843

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2163559E-01  (-0.9835563E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0595285 magnetization 

  free energy =  -0.462051144253E+03  energy without entropy=  -0.461787485275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0685: real time    1.0690
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0614
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2571: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8529224E-05  (-0.8492861E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0595379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510

  free energy =  -0.462051152782E+03  energy without entropy=  -0.461787489851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9394: real time    0.9399
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0659: real time    1.0840

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5659058E-07  (-0.1524427E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0595379 magnetization 

  free energy =  -0.462051152839E+03  energy without entropy=  -0.461787493251E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0683: real time    0.0683
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.04335  -626.96916  -625.16157    -0.64207     0.17598     1.36767
  Hartree     3.24231     5.63363     6.11033    -0.02328     0.43843     0.16066
  E(xc)    -439.48573  -439.41630  -439.46361     0.00345    -0.01892    -0.03854
  Local      26.10795    21.53324    19.39524     0.23465    -1.10209    -0.74047
  n-local   377.18981   377.18981   377.18981     0.00000     0.00000     0.00000
  augment    17.13567    17.13567    17.13567     0.00000     0.00000     0.00000
  Kinetic   622.30635   620.46342   620.42874    -0.23096     0.68864     1.36172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54152     7.65882     7.72312    -0.65821     0.18203     2.11105
  in kB       2.99603     2.40486     2.42506    -0.20668     0.05716     0.66287
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.69 kB
  Total+kin.     5.239       4.380       4.456      -0.104      -0.149       0.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.05115284 eV

  energy  without entropy=     -461.78749325  energy(sigma->0) =     -461.91932304
 
 d Force =-0.2164555E-01[-0.397E-01,-0.358E-02]  d Energy =-0.2162704E-01-0.185E-04
 d Force =-0.2278846E-01[-0.636E-01, 0.180E-01]  d Ewald  =-0.2280069E-01 0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.1914


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.051153  see above
  kinetic energy EKIN   =         9.886278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.16 K)
  nose potential ES     =        -9.211628
  nose kinetic   EPS    =         0.019070
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357433 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3750: real time    0.5640
    FEWALD:  cpu time    0.0230: real time    0.0239

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.45        798.05

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0533: real time    6.4147


--------------------------------------- Iteration   3700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1433
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5308: real time    1.5310
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7075: real time    1.7701

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2548636E-01  (-0.9347743E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0595918 magnetization 

  free energy =  -0.462025666422E+03  energy without entropy=  -0.461761227523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0682: real time    1.0684
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2597: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7181141E-05  (-0.7155220E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0596034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  0.7633

  free energy =  -0.462025673603E+03  energy without entropy=  -0.461761240529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1032: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9287: real time    0.9289
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0600: real time    1.0769

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1811532E-07  (-0.1319984E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0596034 magnetization 

  free energy =  -0.462025673621E+03  energy without entropy=  -0.461761236099E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2260: real time    0.2263
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.86553  -626.89351  -625.37846    -0.63455     0.10104     1.38318
  Hartree     3.28551     5.60711     6.10189    -0.03388     0.42345     0.17175
  E(xc)    -439.49102  -439.41431  -439.46863     0.00275    -0.01769    -0.03971
  Local      25.97820    21.57458    19.45143     0.27002    -1.05879    -0.77738
  n-local   377.18664   377.18664   377.18664     0.00000     0.00000     0.00000
  augment    17.13620    17.13620    17.13620     0.00000     0.00000     0.00000
  Kinetic   622.30573   620.36631   620.55774    -0.19695     0.64641     1.40377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.62424     7.65154     7.67531    -0.59261     0.09442     2.14161
  in kB       3.02201     2.40258     2.41004    -0.18608     0.02965     0.67246
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.67 kB
  Total+kin.     5.246       4.361       4.401      -0.085      -0.177       0.744


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.02567362 eV

  energy  without entropy=     -461.76123610  energy(sigma->0) =     -461.89345486
 
 d Force =-0.2548209E-01[-0.433E-01,-0.768E-02]  d Energy =-0.2547922E-01-0.287E-05
 d Force =-0.3657490E-01[-0.769E-01, 0.372E-02]  d Ewald  =-0.3658666E-01 0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -462.025674  see above
  kinetic energy EKIN   =         9.761721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.29 K)
  nose potential ES     =        -9.113474
  nose kinetic   EPS    =         0.020764
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356663 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3758: real time    0.6178
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6402.15 KBytes
  max/ min on nodes  :        804.84        797.85

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0171: real time    6.4602


--------------------------------------- Iteration   3701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4920: real time    1.4923
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6681: real time    1.7105

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.2869380E-01  (-0.8925532E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0596759 magnetization 

  free energy =  -0.461996979805E+03  energy without entropy=  -0.461731845780E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.2424
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0565: real time    1.0567
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.3939

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4949017E-05  (-0.4925206E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0596862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7047
  0.7047

  free energy =  -0.461996984754E+03  energy without entropy=  -0.461731848965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1154
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8770: real time    0.8772
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0023: real time    1.0197

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.9303221E-08  (-0.1035677E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0596862 magnetization 

  free energy =  -0.461996984763E+03  energy without entropy=  -0.461731851276E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0688
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.69591  -626.79975  -625.59255    -0.62016     0.02400     1.39484
  Hartree     3.33052     5.58247     6.09920    -0.04459     0.40508     0.18075
  E(xc)    -439.49535  -439.41446  -439.47477     0.00220    -0.01633    -0.04076
  Local      25.85239    21.60273    19.49309     0.30624    -1.00747    -0.80802
  n-local   377.19026   377.19026   377.19026     0.00000     0.00000     0.00000
  augment    17.13684    17.13684    17.13684     0.00000     0.00000     0.00000
  Kinetic   622.29960   620.26875   620.70318    -0.16438     0.60230     1.43782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.70686     7.65535     7.64376    -0.52069     0.00758     2.16463
  in kB       3.04795     2.40378     2.40014    -0.16350     0.00238     0.67969
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.65 kB
  Total+kin.     5.250       4.345       4.350      -0.064      -0.203       0.743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.99698476 eV

  energy  without entropy=     -461.73185128  energy(sigma->0) =     -461.86441802
 
 d Force =-0.2868127E-01[-0.462E-01,-0.112E-01]  d Energy =-0.2868886E-01 0.759E-05
 d Force =-0.4927861E-01[-0.890E-01,-0.952E-02]  d Ewald  =-0.4928993E-01 0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.996985  see above
  kinetic energy EKIN   =         9.632653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.28 K)
  nose potential ES     =        -9.012707
  nose kinetic   EPS    =         0.021189
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355850 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3750: real time    0.6169
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        805.23        797.07

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.9041: real time    6.4552


--------------------------------------- Iteration   3702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5262: real time    1.5264
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7018: real time    1.7428

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3122741E-01  (-0.9188505E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0597681 magnetization 

  free energy =  -0.461965757342E+03  energy without entropy=  -0.461700036934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0690: real time    1.0692
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2710

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6745384E-05  (-0.6732273E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0597801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  0.7531

  free energy =  -0.461965764088E+03  energy without entropy=  -0.461700047637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1135
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9044: real time    0.9046
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0314: real time    1.0484

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4292087E-07  (-0.1260841E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0597801 magnetization 

  free energy =  -0.461965764131E+03  energy without entropy=  -0.461700043949E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.53569  -626.68953  -625.80225    -0.59927    -0.05428     1.40239
  Hartree     3.37173     5.56458     6.10159    -0.05514     0.38338     0.18755
  E(xc)    -439.49854  -439.41727  -439.48198     0.00178    -0.01483    -0.04163
  Local      25.73681    21.61391    19.52068     0.34271    -0.94835    -0.83186
  n-local   377.19287   377.19287   377.19287     0.00000     0.00000     0.00000
  augment    17.13755    17.13755    17.13755     0.00000     0.00000     0.00000
  Kinetic   622.28693   620.17132   620.86390    -0.13342     0.55697     1.46335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.78017     7.66193     7.62086    -0.44334    -0.07711     2.17979
  in kB       3.07097     2.40584     2.39294    -0.13921    -0.02421     0.68445
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.63 kB
  Total+kin.     5.249       4.331       4.301      -0.043      -0.229       0.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.96576413 eV

  energy  without entropy=     -461.70004395  energy(sigma->0) =     -461.83290404
 
 d Force =-0.3123737E-01[-0.485E-01,-0.140E-01]  d Energy =-0.3122063E-01-0.167E-04
 d Force =-0.6072956E-01[-0.999E-01,-0.215E-01]  d Ewald  =-0.6074035E-01 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.965764  see above
  kinetic energy EKIN   =         9.502942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.25 K)
  nose potential ES     =        -8.912510
  nose kinetic   EPS    =         0.020280
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355053 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6111
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        805.78        796.95

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9762: real time    6.3900


--------------------------------------- Iteration   3703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1174
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.5438: real time    1.5441
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7203: real time    1.7575

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3318183E-01  (-0.1002356E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0598766 magnetization 

  free energy =  -0.461932582258E+03  energy without entropy=  -0.461666417844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1094
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0732: real time    1.0737
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8591780E-05  (-0.8572718E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0598914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7186
  0.7186

  free energy =  -0.461932590850E+03  energy without entropy=  -0.461666421706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.2115
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8745: real time    0.8747
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9907: real time    1.1159

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.5167840E-07  (-0.1460320E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0598914 magnetization 

  free energy =  -0.461932590901E+03  energy without entropy=  -0.461666424608E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.38592  -626.56470  -626.00601    -0.57230    -0.13296     1.40553
  Hartree     3.41501     5.54748     6.10927    -0.06562     0.35836     0.19208
  E(xc)    -439.50099  -439.42278  -439.49006     0.00145    -0.01320    -0.04232
  Local      25.62564    21.61576    19.53378     0.37928    -0.88154    -0.84874
  n-local   377.19888   377.19888   377.19888     0.00000     0.00000     0.00000
  augment    17.13840    17.13840    17.13840     0.00000     0.00000     0.00000
  Kinetic   622.26784   620.07348   621.03899    -0.10429     0.51048     1.48101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.84736     7.67504     7.61176    -0.36148    -0.15886     2.18754
  in kB       3.09207     2.40996     2.39009    -0.11350    -0.04988     0.68689
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.61 kB
  Total+kin.     5.245       4.320       4.257      -0.021      -0.254       0.735


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.93259090 eV

  energy  without entropy=     -461.66642461  energy(sigma->0) =     -461.79950775
 
 d Force =-0.3315632E-01[-0.502E-01,-0.161E-01]  d Energy =-0.3317323E-01 0.169E-04
 d Force =-0.7082653E-01[-0.109E+00,-0.322E-01]  d Ewald  =-0.7083660E-01 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.932591  see above
  kinetic energy EKIN   =         9.376302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.32 K)
  nose potential ES     =        -8.816085
  nose kinetic   EPS    =         0.018136
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354238 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3811: real time    0.5905
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        805.16        796.95

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.9571: real time    6.4663


--------------------------------------- Iteration   3704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1215
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.5530: real time    1.5533
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7296: real time    1.7719

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.3441266E-01  (-0.1083086E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0600020 magnetization 

  free energy =  -0.461898178189E+03  energy without entropy=  -0.461631726475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1055
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0845: real time    1.0847
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2684: real time    1.2845

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8280414E-05  (-0.8275690E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0600119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  0.7701

  free energy =  -0.461898186469E+03  energy without entropy=  -0.461631737994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1113
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    0.9533: real time    0.9536
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0774: real time    1.0932

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5579159E-07  (-0.1345599E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0600119 magnetization 

  free energy =  -0.461898186525E+03  energy without entropy=  -0.461631734689E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3350: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.24755  -626.42722  -626.20233    -0.53970    -0.21123     1.40394
  Hartree     3.45409     5.53635     6.12186    -0.07576     0.33024     0.19423
  E(xc)    -439.50342  -439.43057  -439.49867     0.00117    -0.01156    -0.04276
  Local      25.52580    21.60410    19.53281     0.41531    -0.80746    -0.85827
  n-local   377.20086   377.20086   377.20086     0.00000     0.00000     0.00000
  augment    17.13933    17.13933    17.13933     0.00000     0.00000     0.00000
  Kinetic   622.24117   619.97643   621.22668    -0.07721     0.46354     1.49054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.89879     7.68779     7.60905    -0.27618    -0.23646     2.18769
  in kB       3.10822     2.41396     2.38924    -0.08672    -0.07425     0.68693
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.59 kB
  Total+kin.     5.237       4.310       4.216       0.001      -0.277       0.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.89818653 eV

  energy  without entropy=     -461.63173469  energy(sigma->0) =     -461.76496061
 
 d Force =-0.3439630E-01[-0.511E-01,-0.177E-01]  d Energy =-0.3440438E-01 0.808E-05
 d Force =-0.7952358E-01[-0.118E+00,-0.415E-01]  d Ewald  =-0.7953273E-01 0.915E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.898187  see above
  kinetic energy EKIN   =         9.256261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.59 K)
  nose potential ES     =        -8.726556
  nose kinetic   EPS    =         0.015013
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353469 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3814: real time    0.5649
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.27 KBytes
  max/ min on nodes  :        804.45        796.80

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.0636: real time    6.4318


--------------------------------------- Iteration   3705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5918: real time    1.5922
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7685: real time    1.8075

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3498839E-01  (-0.1126874E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0601227 magnetization 

  free energy =  -0.461863198080E+03  energy without entropy=  -0.461596639763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1150
    SETDIJ:  cpu time    0.0301: real time    0.0303
     EDDAV:  cpu time    1.0641: real time    1.0645
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2785

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9272403E-05  (-0.9278056E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0601350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  0.7801

  free energy =  -0.461863207353E+03  energy without entropy=  -0.461596648886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1150
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    0.9500: real time    0.9502
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0767: real time    1.0944

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8777806E-07  (-0.1582320E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0601350 magnetization 

  free energy =  -0.461863207441E+03  energy without entropy=  -0.461596649677E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.12137  -626.27915  -626.38975    -0.50194    -0.28833     1.39733
  Hartree     3.49587     5.52445     6.13909    -0.08550     0.29908     0.19391
  E(xc)    -439.50662  -439.43979  -439.50757     0.00091    -0.00994    -0.04294
  Local      25.43034    21.58734    19.51802     0.45051    -0.72633    -0.86041
  n-local   377.20305   377.20305   377.20305     0.00000     0.00000     0.00000
  augment    17.14032    17.14032    17.14032     0.00000     0.00000     0.00000
  Kinetic   622.20700   619.87993   621.42543    -0.05243     0.41643     1.49294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.93710     7.70465     7.61709    -0.18846    -0.30909     2.18083
  in kB       3.12024     2.41926     2.39176    -0.05918    -0.09705     0.68478
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.57 kB
  Total+kin.     5.224       4.305       4.181       0.024      -0.299       0.719


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.86320744 eV

  energy  without entropy=     -461.59664968  energy(sigma->0) =     -461.72992856
 
 d Force =-0.3495105E-01[-0.514E-01,-0.185E-01]  d Energy =-0.3497908E-01 0.280E-04
 d Force =-0.8680662E-01[-0.124E+00,-0.493E-01]  d Ewald  =-0.8681532E-01 0.871E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1987


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.863207  see above
  kinetic energy EKIN   =         9.146060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.16 K)
  nose potential ES     =        -8.646886
  nose kinetic   EPS    =         0.011293
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352740 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5669
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        804.53        796.64

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1012: real time    6.4585


--------------------------------------- Iteration   3706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1239
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5676: real time    1.5682
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7439: real time    1.7883

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3495926E-01  (-0.1057515E-03)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602439 magnetization 

  free energy =  -0.461828248092E+03  energy without entropy=  -0.461561769337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0485: real time    1.0487
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2575

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7979429E-05  (-0.7974132E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  0.7570

  free energy =  -0.461828256071E+03  energy without entropy=  -0.461561782056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1033: real time    0.1200
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9355: real time    0.9357
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0674: real time    1.0848

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.6661321E-07  (-0.1372734E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0602600 magnetization 

  free energy =  -0.461828256138E+03  energy without entropy=  -0.461561779006E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0638
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3359: real time    0.3360
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.00805  -626.12263  -626.56689    -0.45952    -0.36354     1.38534
  Hartree     3.53256     5.51846     6.16095    -0.09470     0.26503     0.19108
  E(xc)    -439.51101  -439.44943  -439.51661     0.00066    -0.00842    -0.04285
  Local      25.34756    21.55965    19.48964     0.48432    -0.63865    -0.85491
  n-local   377.21020   377.21020   377.21020     0.00000     0.00000     0.00000
  augment    17.14133    17.14133    17.14133     0.00000     0.00000     0.00000
  Kinetic   622.16457   619.78587   621.63267    -0.02998     0.36997     1.48805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96567     7.73196     7.63980    -0.09922    -0.37561     2.16671
  in kB       3.12921     2.42783     2.39889    -0.03116    -0.11794     0.68035
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.56 kB
  Total+kin.     5.210       4.305       4.154       0.048      -0.319       0.709


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.82825614 eV

  energy  without entropy=     -461.56177901  energy(sigma->0) =     -461.69501757
 
 d Force =-0.3495425E-01[-0.513E-01,-0.186E-01]  d Energy =-0.3495130E-01-0.294E-05
 d Force =-0.9270737E-01[-0.130E+00,-0.557E-01]  d Ewald  =-0.9271464E-01 0.727E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1960


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.828256  see above
  kinetic energy EKIN   =         9.048483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.13 K)
  nose potential ES     =        -8.579796
  nose kinetic   EPS    =         0.007448
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352121 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5622
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        804.57        796.84

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0427: real time    6.4014


--------------------------------------- Iteration   3707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5542: real time    1.5544
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7307: real time    1.7649

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.3439122E-01  (-0.1137646E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0603764 magnetization 

  free energy =  -0.461793864852E+03  energy without entropy=  -0.461527664134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0618: real time    1.0620
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2538: real time    1.2737

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7264687E-05  (-0.7238443E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0603891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  0.6841

  free energy =  -0.461793872116E+03  energy without entropy=  -0.461527669590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1080
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9237: real time    0.9239
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0470: real time    1.0627

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3956848E-07  (-0.1323819E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0603891 magnetization 

  free energy =  -0.461793872156E+03  energy without entropy=  -0.461527671063E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.90806  -625.95979  -626.73242    -0.41296    -0.43618     1.36764
  Hartree     3.57206     5.51061     6.18695    -0.10339     0.22818     0.18567
  E(xc)    -439.51658  -439.45854  -439.52585     0.00040    -0.00698    -0.04256
  Local      25.26913    21.53055    19.44839     0.51659    -0.54480    -0.84192
  n-local   377.21711   377.21711   377.21711     0.00000     0.00000     0.00000
  augment    17.14237    17.14237    17.14237     0.00000     0.00000     0.00000
  Kinetic   622.11471   619.69412   621.84631    -0.01000     0.32444     1.47695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.97924     7.76494     7.67137    -0.00936    -0.43533     2.14578
  in kB       3.13348     2.43819     2.40881    -0.00294    -0.13669     0.67377
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.55 kB
  Total+kin.     5.193       4.311       4.133       0.071      -0.337       0.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.79387216 eV

  energy  without entropy=     -461.52767106  energy(sigma->0) =     -461.66077161
 
 d Force =-0.3438686E-01[-0.504E-01,-0.183E-01]  d Energy =-0.3438398E-01-0.288E-05
 d Force =-0.9729113E-01[-0.134E+00,-0.608E-01]  d Ewald  =-0.9729759E-01 0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2169


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.793872  see above
  kinetic energy EKIN   =         8.965984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.57 K)
  nose potential ES     =        -8.527693
  nose kinetic   EPS    =         0.003984
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351596 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5791
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        805.08        796.84

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0170: real time    6.4057


--------------------------------------- Iteration   3708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1203
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5351: real time    1.5354
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7119: real time    1.7529

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.3328222E-01  (-0.1171803E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0605083 magnetization 

  free energy =  -0.461760589901E+03  energy without entropy=  -0.461494856971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1137
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0820: real time    1.0822
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2698: real time    1.2890

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6447226E-05  (-0.6447929E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0605159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  0.7065

  free energy =  -0.461760596348E+03  energy without entropy=  -0.461494865170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1081
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8969: real time    0.8971
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0195: real time    1.0344

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4401090E-07  (-0.1035540E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0605159 magnetization 

  free energy =  -0.461760596392E+03  energy without entropy=  -0.461494863694E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3357: real time    0.3360
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.82173  -625.79279  -626.88509    -0.36278    -0.50562     1.34388
  Hartree     3.60766     5.50661     6.21711    -0.11149     0.18884     0.17775
  E(xc)    -439.52284  -439.46649  -439.53541     0.00014    -0.00559    -0.04210
  Local      25.20188    21.49525    19.39461     0.54688    -0.44556    -0.82145
  n-local   377.21964   377.21964   377.21964     0.00000     0.00000     0.00000
  augment    17.14338    17.14338    17.14338     0.00000     0.00000     0.00000
  Kinetic   622.05731   619.60616   622.06365     0.00768     0.28063     1.45969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.97381     7.80026     7.70641     0.08043    -0.48730     2.11777
  in kB       3.13177     2.44928     2.41981     0.02525    -0.15301     0.66498
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.54 kB
  Total+kin.     5.173       4.320       4.117       0.094      -0.353       0.682


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.76059639 eV

  energy  without entropy=     -461.49486369  energy(sigma->0) =     -461.62773004
 
 d Force =-0.3326482E-01[-0.492E-01,-0.173E-01]  d Energy =-0.3327576E-01 0.109E-04
 d Force =-0.1006533E+00[-0.137E+00,-0.646E-01]  d Ewald  =-0.1006588E+00 0.548E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1942


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.760596  see above
  kinetic energy EKIN   =         8.900651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.54 K)
  nose potential ES     =        -8.492613
  nose kinetic   EPS    =         0.001391
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351168 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5866
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        805.86        795.90

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
     LOOP+:  cpu time    5.9883: real time    6.3698


--------------------------------------- Iteration   3709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5166: real time    1.5169
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6924: real time    1.7318

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3174693E-01  (-0.1116707E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0606319 magnetization 

  free energy =  -0.461728849414E+03  energy without entropy=  -0.461463770601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0643: real time    1.0647
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2727

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5249365E-05  (-0.5215144E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0606389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.461728854664E+03  energy without entropy=  -0.461463777155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8794: real time    0.8795
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0042: real time    1.0220

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.1793524E-08  (-0.1033898E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0606389 magnetization 

  free energy =  -0.461728854666E+03  energy without entropy=  -0.461463777192E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.74924  -625.62375  -627.02368    -0.30953    -0.57132     1.31375
  Hartree     3.64510     5.50084     6.25087    -0.11901     0.14705     0.16727
  E(xc)    -439.52904  -439.47303  -439.54535    -0.00008    -0.00422    -0.04150
  Local      25.13950    21.46090    19.32911     0.57490    -0.34129    -0.79371
  n-local   377.22813   377.22813   377.22813     0.00000     0.00000     0.00000
  augment    17.14435    17.14435    17.14435     0.00000     0.00000     0.00000
  Kinetic   621.99328   619.52221   622.28235     0.02306     0.23884     1.43730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96059     7.84817     7.75429     0.16934    -0.53095     2.08312
  in kB       3.12762     2.46432     2.43484     0.05317    -0.16672     0.65410
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.53 kB
  Total+kin.     5.153       4.338       4.110       0.118      -0.367       0.665


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.72885467 eV

  energy  without entropy=     -461.46377719  energy(sigma->0) =     -461.59631593
 
 d Force =-0.3175307E-01[-0.476E-01,-0.160E-01]  d Energy =-0.3174173E-01-0.113E-04
 d Force =-0.1029261E+00[-0.139E+00,-0.672E-01]  d Ewald  =-0.1029308E+00 0.477E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1962


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.728855  see above
  kinetic energy EKIN   =         8.854052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.09 K)
  nose potential ES     =        -8.476170
  nose kinetic   EPS    =         0.000090
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350883 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3812: real time    0.5807
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.41 KBytes
  max/ min on nodes  :        806.60        795.47

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9377: real time    6.3143


--------------------------------------- Iteration   3710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1179
    SETDIJ:  cpu time    0.0335: real time    0.0336
     EDDAV:  cpu time    1.5438: real time    1.5440
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7269: real time    1.7643

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.2984809E-01  (-0.1043634E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0607509 magnetization 

  free energy =  -0.461699006572E+03  energy without entropy=  -0.461434757349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1206
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2538: real time    1.2752

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6285725E-05  (-0.6275543E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0607561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7079
  0.7079

  free energy =  -0.461699012858E+03  energy without entropy=  -0.461434766937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0910: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9086: real time    0.9088
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0277: real time    1.0532

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4095136E-07  (-0.1107844E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0607561 magnetization 

  free energy =  -0.461699012899E+03  energy without entropy=  -0.461434765663E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: 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    32.08851    32.08851    32.08851
  Ewald    -627.69059  -625.45476  -627.14707    -0.25375    -0.63277     1.27691
  Hartree     3.67954     5.49727     6.28836    -0.12588     0.10304     0.15429
  E(xc)    -439.53452  -439.47830  -439.55551    -0.00025    -0.00288    -0.04078
  Local      25.08665    21.42456    19.25203     0.60025    -0.23271    -0.75889
  n-local   377.22667   377.22667   377.22667     0.00000     0.00000     0.00000
  augment    17.14527    17.14527    17.14527     0.00000     0.00000     0.00000
  Kinetic   621.92299   619.44372   622.49971     0.03643     0.19973     1.41010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.92452     7.89295     7.79796     0.25680    -0.56558     2.04163
  in kB       3.11629     2.47838     2.44856     0.08064    -0.17759     0.64107
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.53 kB
  Total+kin.     5.129       4.359       4.107       0.140      -0.378       0.647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.69901290 eV

  energy  without entropy=     -461.43476566  energy(sigma->0) =     -461.56688928
 
 d Force =-0.2983226E-01[-0.455E-01,-0.142E-01]  d Energy =-0.2984177E-01 0.951E-05
 d Force =-0.1042474E+00[-0.140E+00,-0.688E-01]  d Ewald  =-0.1042510E+00 0.361E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2951


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0183

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.699013  see above
  kinetic energy EKIN   =         8.827434
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.26 K)
  nose potential ES     =        -8.479515
  nose kinetic   EPS    =         0.000386
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350708 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.6051
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.63 KBytes
  max/ min on nodes  :        805.98        795.62

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
     LOOP+:  cpu time    6.0051: real time    6.5296


--------------------------------------- Iteration   3711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5931: real time    1.5936
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7683: real time    1.8074

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2760577E-01  (-0.1001020E-03)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0608563 magnetization 

  free energy =  -0.461671407089E+03  energy without entropy=  -0.461408150690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1159
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0587: real time    1.0589
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8955069E-05  (-0.8950387E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0608580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7338
  0.7338

  free energy =  -0.461671416044E+03  energy without entropy=  -0.461408161252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9855: real time    0.9858
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1101: real time    1.1258

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6394248E-07  (-0.1448144E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0608580 magnetization 

  free energy =  -0.461671416108E+03  energy without entropy=  -0.461408160393E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0638
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2956: real time    0.2959
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.64562  -625.28783  -627.25420    -0.19601    -0.68950     1.23302
  Hartree     3.71677     5.49057     6.32875    -0.13204     0.05700     0.13877
  E(xc)    -439.53894  -439.48269  -439.56557    -0.00032    -0.00156    -0.03996
  Local      25.03678    21.39308    19.16434     0.62263    -0.12035    -0.71732
  n-local   377.22378   377.22378   377.22378     0.00000     0.00000     0.00000
  augment    17.14604    17.14604    17.14604     0.00000     0.00000     0.00000
  Kinetic   621.84763   619.37074   622.71345     0.04803     0.16347     1.37914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.87495     7.94222     7.84510     0.34229    -0.59094     1.99365
  in kB       3.10073     2.49385     2.46336     0.10748    -0.18556     0.62600
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.53 kB
  Total+kin.     5.104       4.385       4.109       0.163      -0.387       0.628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.67141611 eV

  energy  without entropy=     -461.40816039  energy(sigma->0) =     -461.53978825
 
 d Force =-0.2761030E-01[-0.432E-01,-0.120E-01]  d Energy =-0.2759679E-01-0.135E-04
 d Force =-0.1047743E+00[-0.140E+00,-0.695E-01]  d Ewald  =-0.1047768E+00 0.253E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.671416  see above
  kinetic energy EKIN   =         8.821594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.08 K)
  nose potential ES     =        -8.503303
  nose kinetic   EPS    =         0.002435
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350690 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5614
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        806.02        796.25

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
     LOOP+:  cpu time    6.1144: real time    6.4662


--------------------------------------- Iteration   3712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5702: real time    1.5704
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7465: real time    1.7828

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.2523352E-01  (-0.1061671E-03)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0609397 magnetization 

  free energy =  -0.461646182520E+03  energy without entropy=  -0.461384064048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1546: real time    0.1744
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0618: real time    1.0620
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3091: real time    1.3309

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1337452E-04  (-0.1338214E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0609468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7285
  0.7285

  free energy =  -0.461646195895E+03  energy without entropy=  -0.461384077429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1123
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0627: real time    1.0630
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1865: real time    1.2046

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1305225E-06  (-0.1773971E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0609468 magnetization 

  free energy =  -0.461646196025E+03  energy without entropy=  -0.461384077787E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -627.61401  -625.12490  -627.34408    -0.13687    -0.74115     1.18181
  Hartree     3.74994     5.48634     6.37277    -0.13744     0.00920     0.12089
  E(xc)    -439.54237  -439.48670  -439.57499    -0.00031    -0.00036    -0.03901
  Local      24.99665    21.36160    19.06545     0.64164    -0.00500    -0.66943
  n-local   377.23049   377.23049   377.23049     0.00000     0.00000     0.00000
  augment    17.14671    17.14671    17.14671     0.00000     0.00000     0.00000
  Kinetic   621.76757   619.30467   622.92134     0.05832     0.13065     1.34462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.82349     8.00672     7.90620     0.42534    -0.60666     1.93888
  in kB       3.08457     2.51411     2.48254     0.13356    -0.19049     0.60881
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.54 kB
  Total+kin.     5.083       4.421       4.122       0.185      -0.394       0.607


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.64619603 eV

  energy  without entropy=     -461.38407779  energy(sigma->0) =     -461.51513691
 
 d Force =-0.2521336E-01[-0.408E-01,-0.964E-02]  d Energy =-0.2522008E-01 0.672E-05
 d Force =-0.1046652E+00[-0.140E+00,-0.695E-01]  d Ewald  =-0.1046672E+00 0.198E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.646196  see above
  kinetic energy EKIN   =         8.836864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.56 K)
  nose potential ES     =        -8.547679
  nose kinetic   EPS    =         0.006223
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350788 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3810: real time    0.5756
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.20 KBytes
  max/ min on nodes  :        806.21        797.42

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.002
     LOOP+:  cpu time    6.2394: real time    6.6199


--------------------------------------- Iteration   3713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5513: real time    1.5515
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7269: real time    1.7641

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.2277126E-01  (-0.8652112E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0610303 magnetization 

  free energy =  -0.461623424630E+03  energy without entropy=  -0.461362568895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0793: real time    1.0796
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2683: real time    1.2842

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7086134E-05  (-0.7067401E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0610244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929

  free energy =  -0.461623431716E+03  energy without entropy=  -0.461362578727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1121
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0261: real time    1.0264
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1500: real time    1.1681

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.3667401E-07  (-0.1365696E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0610244 magnetization 

  free energy =  -0.461623431753E+03  energy without entropy=  -0.461362576516E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.59527  -624.96785  -627.41578    -0.07692    -0.78738     1.12298
  Hartree     3.78740     5.47755     6.41892    -0.14229    -0.04020     0.10070
  E(xc)    -439.54534  -439.49074  -439.58333    -0.00021     0.00071    -0.03796
  Local      24.95694    21.33863    18.95687     0.65734     0.11280    -0.61577
  n-local   377.22685   377.22685   377.22685     0.00000     0.00000     0.00000
  augment    17.14726    17.14726    17.14726     0.00000     0.00000     0.00000
  Kinetic   621.68438   619.24532   623.12164     0.06765     0.10119     1.30764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75072     8.06553     7.96094     0.50556    -0.61289     1.87760
  in kB       3.06172     2.53257     2.49973     0.15875    -0.19245     0.58956
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.55 kB
  Total+kin.     5.058       4.458       4.138       0.207      -0.398       0.584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.62343175 eV

  energy  without entropy=     -461.36257652  energy(sigma->0) =     -461.49300413
 
 d Force =-0.2276352E-01[-0.384E-01,-0.710E-02]  d Energy =-0.2276427E-01 0.753E-06
 d Force =-0.1040816E+00[-0.139E+00,-0.690E-01]  d Ewald  =-0.1040831E+00 0.143E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.623432  see above
  kinetic energy EKIN   =         8.873114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.68 K)
  nose potential ES     =        -8.612267
  nose kinetic   EPS    =         0.011557
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351028 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.6371
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        804.80        797.70

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
     LOOP+:  cpu time    6.1333: real time    6.5740


--------------------------------------- Iteration   3714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1203
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    1.5839: real time    1.5842
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7601: real time    1.7994

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2032113E-01  (-0.8765490E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0610887 magnetization 

  free energy =  -0.461603110584E+03  energy without entropy=  -0.461343625207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1202
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0599: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2515: real time    1.2744

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7387381E-05  (-0.7391016E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0610840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  0.7955

  free energy =  -0.461603117971E+03  energy without entropy=  -0.461343631815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1047: real time    0.1557
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8781: real time    0.8785
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0114: real time    1.0646

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.7378867E-07  (-0.1135988E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0610840 magnetization 

  free energy =  -0.461603118045E+03  energy without entropy=  -0.461343632802E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2959: real time    0.2961
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.58876  -624.81845  -627.46850    -0.01677    -0.82794     1.05630
  Hartree     3.82161     5.47011     6.46841    -0.14658    -0.09095     0.07824
  E(xc)    -439.54856  -439.49501  -439.59030    -0.00006     0.00159    -0.03679
  Local      24.92500    21.31870    18.83745     0.66944     0.23221    -0.55657
  n-local   377.21389   377.21389   377.21389     0.00000     0.00000     0.00000
  augment    17.14767    17.14767    17.14767     0.00000     0.00000     0.00000
  Kinetic   621.59829   619.19411   623.31247     0.07670     0.07549     1.26832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65766     8.11953     8.00961     0.58274    -0.60960     1.80949
  in kB       3.03250     2.54953     2.51501     0.18298    -0.19141     0.56818
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.56 kB
  Total+kin.     5.031       4.499       4.157       0.228      -0.399       0.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.60311805 eV

  energy  without entropy=     -461.34363280  energy(sigma->0) =     -461.47337542
 
 d Force =-0.2034936E-01[-0.361E-01,-0.465E-02]  d Energy =-0.2031371E-01-0.356E-04
 d Force =-0.1031854E+00[-0.138E+00,-0.681E-01]  d Ewald  =-0.1031860E+00 0.634E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1980


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.603118  see above
  kinetic energy EKIN   =         8.929775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.44 K)
  nose potential ES     =        -8.696171
  nose kinetic   EPS    =         0.018081
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351433 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6497
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        804.92        797.81

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    6.0216: real time    6.5011


--------------------------------------- Iteration   3715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6010: real time    1.6016
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7767: real time    1.8129

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1804829E-01  (-0.9151556E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611434 magnetization 

  free energy =  -0.461585069685E+03  energy without entropy=  -0.461327036658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1212
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0583: real time    1.0586
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2763

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9272898E-05  (-0.9240325E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7261
  0.7261

  free energy =  -0.461585078958E+03  energy without entropy=  -0.461327051039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1125
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9296: real time    0.9298
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0545: real time    1.0690

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7356130E-07  (-0.1476191E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0611345 magnetization 

  free energy =  -0.461585079031E+03  energy without entropy=  -0.461327047067E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2281: real time    0.2286
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.59367  -624.67839  -627.50151     0.04297    -0.86263     0.98159
  Hartree     3.86039     5.45742     6.51970    -0.15026    -0.14285     0.05365
  E(xc)    -439.55265  -439.49934  -439.59596     0.00009     0.00228    -0.03556
  Local      24.89193    21.30959    18.70880     0.67784     0.35266    -0.49264
  n-local   377.20397   377.20397   377.20397     0.00000     0.00000     0.00000
  augment    17.14802    17.14802    17.14802     0.00000     0.00000     0.00000
  Kinetic   621.51099   619.15101   623.49243     0.08576     0.05329     1.22778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.55748     8.18078     8.06396     0.65641    -0.59724     1.73482
  in kB       3.00104     2.56876     2.53208     0.20611    -0.18753     0.54473
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.58 kB
  Total+kin.     5.005       4.545       4.184       0.249      -0.398       0.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.58507903 eV

  energy  without entropy=     -461.32704707  energy(sigma->0) =     -461.45606305
 
 d Force =-0.1808636E-01[-0.340E-01,-0.219E-02]  d Energy =-0.1803901E-01-0.473E-04
 d Force =-0.1021391E+00[-0.137E+00,-0.669E-01]  d Ewald  =-0.1021390E+00-0.211E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.585079  see above
  kinetic energy EKIN   =         9.005801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.81 K)
  nose potential ES     =        -8.797993
  nose kinetic   EPS    =         0.025301
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351970 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3818: real time    0.6068
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        804.30        798.48

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0751: real time    6.4855


--------------------------------------- Iteration   3716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1171
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5611: real time    1.5617
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7377: real time    1.7739

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1611798E-01  (-0.8785534E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611996 magnetization 

  free energy =  -0.461568960980E+03  energy without entropy=  -0.461312449693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1114
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0692: real time    1.0694
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2602: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7670333E-05  (-0.7668490E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7511
  0.7511

  free energy =  -0.461568968650E+03  energy without entropy=  -0.461312454358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9133: real time    0.9135
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0399: real time    1.0585

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.8410734E-07  (-0.1293569E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0611897 magnetization 

  free energy =  -0.461568968734E+03  energy without entropy=  -0.461312456732E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -627.60904  -624.54923  -627.51423     0.10166    -0.89134     0.89872
  Hartree     3.89661     5.44547     6.57406    -0.15338    -0.19547     0.02692
  E(xc)    -439.55778  -439.50335  -439.60070     0.00014     0.00278    -0.03428
  Local      24.86440    21.30555    18.56980     0.68242     0.47315    -0.42424
  n-local   377.19347   377.19347   377.19347     0.00000     0.00000     0.00000
  augment    17.14844    17.14844    17.14844     0.00000     0.00000     0.00000
  Kinetic   621.42323   619.11739   623.66005     0.09550     0.03481     1.18607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.44784     8.24624     8.11939     0.72633    -0.57607     1.65318
  in kB       2.96662     2.58932     2.54948     0.22807    -0.18089     0.51910
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.60 kB
  Total+kin.     4.979       4.595       4.217       0.269      -0.395       0.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.56896873 eV

  energy  without entropy=     -461.31245673  energy(sigma->0) =     -461.44071273
 
 d Force =-0.1611792E-01[-0.322E-01,-0.434E-04]  d Energy =-0.1611030E-01-0.762E-05
 d Force =-0.1010882E+00[-0.137E+00,-0.656E-01]  d Ewald  =-0.1010877E+00-0.504E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2060


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.568969  see above
  kinetic energy EKIN   =         9.099624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.72 K)
  nose potential ES     =        -8.915857
  nose kinetic   EPS    =         0.032625
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352576 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6018
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        803.79        798.98

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0685: real time    6.4754


--------------------------------------- Iteration   3717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1183
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5705: real time    1.5708
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7467: real time    1.7842

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1442689E-01  (-0.8211286E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0612651 magnetization 

  free energy =  -0.461554541764E+03  energy without entropy=  -0.461299591008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1133
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0712: real time    1.0717
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7047604E-05  (-0.7035417E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0612492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.461554548812E+03  energy without entropy=  -0.461299603516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1104
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9311: real time    0.9314
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0432: real time    1.0729

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5881839E-07  (-0.1352392E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0612492 magnetization 

  free energy =  -0.461554548871E+03  energy without entropy=  -0.461299599179E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0692: real time    0.0693
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.63376  -624.43239  -627.50619     0.15864    -0.91400     0.80763
  Hartree     3.93747     5.42822     6.62989    -0.15616    -0.24863    -0.00170
  E(xc)    -439.56352  -439.50654  -439.60521     0.00000     0.00311    -0.03302
  Local      24.83394    21.31358    18.42213     0.68350     0.59304    -0.35232
  n-local   377.18119   377.18119   377.18119     0.00000     0.00000     0.00000
  augment    17.14891    17.14891    17.14891     0.00000     0.00000     0.00000
  Kinetic   621.33673   619.09293   623.81421     0.10626     0.01953     1.14404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32946     8.31442     8.17345     0.79223    -0.54695     1.56463
  in kB       2.92945     2.61072     2.56646     0.24876    -0.17174     0.49129
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.62 kB
  Total+kin.     4.953       4.649       4.254       0.289      -0.389       0.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.55454887 eV

  energy  without entropy=     -461.29959918  energy(sigma->0) =     -461.42707402
 
 d Force =-0.1440577E-01[-0.306E-01, 0.182E-02]  d Energy =-0.1441986E-01 0.141E-04
 d Force =-0.1001682E+00[-0.136E+00,-0.645E-01]  d Ewald  =-0.1001675E+00-0.724E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1934


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.554549  see above
  kinetic energy EKIN   =         9.209316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.13 K)
  nose potential ES     =        -9.047445
  nose kinetic   EPS    =         0.039424
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353254 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.6060
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        803.20        798.67

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0352: real time    6.4475


--------------------------------------- Iteration   3718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5881: real time    1.5883
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7639: real time    1.8042

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1295200E-01  (-0.8649699E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613227 magnetization 

  free energy =  -0.461541596816E+03  energy without entropy=  -0.461288234769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1167
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0855: real time    1.0859
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2659: real time    1.2970

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9492533E-05  (-0.9513196E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0612969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082

  free energy =  -0.461541606309E+03  energy without entropy=  -0.461288239797E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.9525: real time    0.9527
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0778: real time    1.0963

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1124645E-06  (-0.1503088E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0612969 magnetization 

  free energy =  -0.461541606421E+03  energy without entropy=  -0.461288243377E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2283
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.66659  -624.32919  -627.47706     0.21321    -0.93064     0.70837
  Hartree     3.97713     5.41069     6.68821    -0.15854    -0.30205    -0.03207
  E(xc)    -439.56895  -439.50841  -439.61019    -0.00034     0.00329    -0.03176
  Local      24.80557    21.32880    18.26502     0.68095     0.71153    -0.27740
  n-local   377.16615   377.16615   377.16615     0.00000     0.00000     0.00000
  augment    17.14930    17.14930    17.14930     0.00000     0.00000     0.00000
  Kinetic   621.25217   619.07832   623.95349     0.11846     0.00750     1.10177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.20328     8.38416     8.22342     0.85374    -0.51036     1.46891
  in kB       2.88983     2.63262     2.58215     0.26807    -0.16025     0.46124
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.64 kB
  Total+kin.     4.928       4.706       4.294       0.308      -0.382       0.445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.54160642 eV

  energy  without entropy=     -461.28824338  energy(sigma->0) =     -461.41492490
 
 d Force =-0.1296812E-01[-0.294E-01, 0.344E-02]  d Energy =-0.1294245E-01-0.257E-04
 d Force =-0.9948939E-01[-0.136E+00,-0.635E-01]  d Ewald  =-0.9948880E-01-0.589E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2003


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.541606  see above
  kinetic energy EKIN   =         9.332527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.96 K)
  nose potential ES     =        -9.190052
  nose kinetic   EPS    =         0.045083
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354049 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3759: real time    0.5728
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        803.20        798.91

    ORTHCH:  cpu time    0.1015: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0988: real time    6.4926


--------------------------------------- Iteration   3719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    1.5806: real time    1.5809
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7568: real time    1.7963

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1194005E-01  (-0.8458107E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613558 magnetization 

  free energy =  -0.461529666257E+03  energy without entropy=  -0.461277888006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1164
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0709: real time    1.0718
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9279793E-05  (-0.9216989E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  0.5967

  free energy =  -0.461529675536E+03  energy without entropy=  -0.461277905339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9374: real time    0.9376
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0655: real time    1.0842

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5253014E-07  (-0.1720507E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0613388 magnetization 

  free energy =  -0.461529675589E+03  energy without entropy=  -0.461277899040E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3356: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.70613  -624.24082  -627.42675     0.26468    -0.94132     0.60108
  Hartree     4.02178     5.38772     6.74747    -0.16060    -0.35552    -0.06404
  E(xc)    -439.57291  -439.50866  -439.61621    -0.00084     0.00337    -0.03052
  Local      24.77168    21.35710    18.10017     0.67510     0.82802    -0.20026
  n-local   377.15256   377.15256   377.15256     0.00000     0.00000     0.00000
  augment    17.14966    17.14966    17.14966     0.00000     0.00000     0.00000
  Kinetic   621.17140   619.07316   624.07738     0.13238    -0.00201     1.05987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.07654     8.45924     8.27279     0.91072    -0.46747     1.36612
  in kB       2.85003     2.65620     2.59765     0.28597    -0.14679     0.42896
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.67 kB
  Total+kin.     4.904       4.765       4.339       0.327      -0.372       0.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.52967559 eV

  energy  without entropy=     -461.27789904  energy(sigma->0) =     -461.40378731
 
 d Force =-0.1193867E-01[-0.286E-01, 0.475E-02]  d Energy =-0.1193083E-01-0.784E-05
 d Force =-0.9914650E-01[-0.136E+00,-0.628E-01]  d Ewald  =-0.9914578E-01-0.719E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2008


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.529676  see above
  kinetic energy EKIN   =         9.466361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.11 K)
  nose potential ES     =        -9.340635
  nose kinetic   EPS    =         0.049066
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354884 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5670
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.82 KBytes
  max/ min on nodes  :        803.05        798.32

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0810: real time    6.4430


--------------------------------------- Iteration   3720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1189
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5850: real time    1.5852
       DOS:  cpu time    0.0024: real time    0.0125
    CHARGE:  cpu time    0.0586: real time    0.0710
    MIXING:  cpu time    0.0047: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.8407

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1143344E-01  (-0.8099819E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0614012 magnetization 

  free energy =  -0.461518242098E+03  energy without entropy=  -0.461268038056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.2606
    SETDIJ:  cpu time    0.0264: real time    0.0470
     EDDAV:  cpu time    1.0709: real time    1.0843
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0676
    MIXING:  cpu time    0.0046: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.2443: real time    1.4733

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9295354E-05  (-0.9279438E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0613834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  0.7245

  free energy =  -0.461518251393E+03  energy without entropy=  -0.461268041789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1814
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    0.9513: real time    0.9562
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0603: real time    1.1574

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1070935E-06  (-0.1561210E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0613834 magnetization 

  free energy =  -0.461518251500E+03  energy without entropy=  -0.461268046527E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0590
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.75092  -624.16825  -627.35532     0.31236    -0.94625     0.48602
  Hartree     4.06628     5.36377     6.80896    -0.16256    -0.40872    -0.09738
  E(xc)    -439.57454  -439.50747  -439.62362    -0.00147     0.00331    -0.02932
  Local      24.73642    21.39416    17.92655     0.66629     0.94165    -0.12148
  n-local   377.13926   377.13926   377.13926     0.00000     0.00000     0.00000
  augment    17.15005    17.15005    17.15005     0.00000     0.00000     0.00000
  Kinetic   621.09579   619.07773   624.18514     0.14838    -0.00917     1.01820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95086     8.53777     8.31954     0.96299    -0.41918     1.25605
  in kB       2.81056     2.68086     2.61233     0.30238    -0.13162     0.39440
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.70 kB
  Total+kin.     4.882       4.827       4.386       0.345      -0.361       0.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.51825150 eV

  energy  without entropy=     -461.26804653  energy(sigma->0) =     -461.39314901
 
 d Force =-0.1142250E-01[-0.284E-01, 0.555E-02]  d Energy =-0.1142409E-01 0.159E-05
 d Force =-0.9920667E-01[-0.136E+00,-0.624E-01]  d Ewald  =-0.9920627E-01-0.401E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.518252  see above
  kinetic energy EKIN   =         9.607423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.50 K)
  nose potential ES     =        -9.495893
  nose kinetic   EPS    =         0.050976
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355746 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5882
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6399.57 KBytes
  max/ min on nodes  :        802.54        797.42

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.0495: real time    6.7765


--------------------------------------- Iteration   3721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    1.5933: real time    1.5937
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7693: real time    1.8102

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.1145015E-01  (-0.7851675E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0614536 magnetization 

  free energy =  -0.461506801238E+03  energy without entropy=  -0.461258129555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1121
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.0710: real time    1.0713
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2586: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9655249E-05  (-0.9634450E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0614351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.461506810894E+03  energy without entropy=  -0.461258145497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9646: real time    0.9648
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0911: real time    1.1070

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9923451E-07  (-0.1763633E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0614351 magnetization 

  free energy =  -0.461506810993E+03  energy without entropy=  -0.461258139907E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0650
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.79939  -624.11233  -627.26308     0.35552    -0.94564     0.36359
  Hartree     4.11644     5.33434     6.87086    -0.16447    -0.46133    -0.13199
  E(xc)    -439.57357  -439.50548  -439.63245    -0.00217     0.00312    -0.02822
  Local      24.69257    21.44517    17.74611     0.65494     1.05169    -0.04174
  n-local   377.12279   377.12279   377.12279     0.00000     0.00000     0.00000
  augment    17.15051    17.15051    17.15051     0.00000     0.00000     0.00000
  Kinetic   621.02687   619.09139   624.27683     0.16654    -0.01476     0.97718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.82474     8.61490     8.36007     1.01037    -0.36692     1.13882
  in kB       2.77096     2.70507     2.62506     0.31726    -0.11521     0.35759
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.73 kB
  Total+kin.     4.861       4.887       4.435       0.362      -0.349       0.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.50681099 eV

  energy  without entropy=     -461.25813991  energy(sigma->0) =     -461.38247545
 
 d Force =-0.1146101E-01[-0.287E-01, 0.581E-02]  d Energy =-0.1144051E-01-0.205E-04
 d Force =-0.9969847E-01[-0.137E+00,-0.625E-01]  d Ewald  =-0.9969808E-01-0.384E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2079


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.506811  see above
  kinetic energy EKIN   =         9.751910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.99 K)
  nose potential ES     =        -9.652344
  nose kinetic   EPS    =         0.050600
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356645 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3790: real time    0.5843
    FEWALD:  cpu time    0.0239: real time    0.0246

 real space projection operators:
  total allocation   :       6398.44 KBytes
  max/ min on nodes  :        802.66        797.42

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
     LOOP+:  cpu time    6.1110: real time    6.4991


--------------------------------------- Iteration   3722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.6090: real time    1.6095
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7854: real time    1.8242

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1199657E-01  (-0.8059916E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0615161 magnetization 

  free energy =  -0.461494814321E+03  energy without entropy=  -0.461247630618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0717: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2849

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1013452E-04  (-0.1013683E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0614939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935

  free energy =  -0.461494824456E+03  energy without entropy=  -0.461247634165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1142
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9318: real time    0.9320
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0555: real time    1.0732

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1103726E-06  (-0.1607936E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0614939 magnetization 

  free energy =  -0.461494824566E+03  energy without entropy=  -0.461247638927E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0686: real time    0.0686
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2951: real time    0.2956
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.84990  -624.07366  -627.15060     0.39346    -0.93982     0.23430
  Hartree     4.16707     5.30358     6.93461    -0.16638    -0.51300    -0.16763
  E(xc)    -439.57042  -439.50373  -439.64238    -0.00292     0.00281    -0.02725
  Local      24.64458    21.50599    17.55757     0.64144     1.15725     0.03839
  n-local   377.10764   377.10764   377.10764     0.00000     0.00000     0.00000
  augment    17.15103    17.15103    17.15103     0.00000     0.00000     0.00000
  Kinetic   620.96545   619.11399   624.35248     0.18690    -0.01900     0.93661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70396     8.69333     8.39886     1.05249    -0.31176     1.01443
  in kB       2.73304     2.72970     2.63724     0.33048    -0.09789     0.31853
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.76 kB
  Total+kin.     4.841       4.946       4.485       0.378      -0.335       0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.49482457 eV

  energy  without entropy=     -461.24763893  energy(sigma->0) =     -461.37123175
 
 d Force =-0.1200568E-01[-0.295E-01, 0.550E-02]  d Energy =-0.1198643E-01-0.193E-04
 d Force =-0.1006317E+00[-0.138E+00,-0.630E-01]  d Ewald  =-0.1006320E+00 0.271E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2113


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.494825  see above
  kinetic energy EKIN   =         9.895775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.46 K)
  nose potential ES     =        -9.806423
  nose kinetic   EPS    =         0.047942
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357530 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5868
    FEWALD:  cpu time    0.0243: real time    0.0245

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        802.66        797.93

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.1020: real time    6.4995


--------------------------------------- Iteration   3723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1193
    SETDIJ:  cpu time    0.0264: real time    0.0276
     EDDAV:  cpu time    1.5694: real time    1.5696
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0608
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7467: real time    1.7872

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1305070E-01  (-0.8734096E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615828 magnetization 

  free energy =  -0.461481773760E+03  energy without entropy=  -0.461236005569E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2851

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9733400E-05  (-0.9698825E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5907
  0.5907

  free energy =  -0.461481783493E+03  energy without entropy=  -0.461236022689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1165
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9627: real time    0.9629
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0907: real time    1.1073

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7169683E-07  (-0.1737601E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0615592 magnetization 

  free energy =  -0.461481783565E+03  energy without entropy=  -0.461236015826E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0816: real time    0.0816
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.90080  -624.05268  -627.01870     0.42546    -0.92922     0.09885
  Hartree     4.22341     5.26749     6.99823    -0.16842    -0.56333    -0.20402
  E(xc)    -439.56597  -439.50331  -439.65277    -0.00371     0.00244    -0.02647
  Local      24.58611    21.58104    17.36310     0.62646     1.25754     0.11812
  n-local   377.10170   377.10170   377.10170     0.00000     0.00000     0.00000
  augment    17.15161    17.15161    17.15161     0.00000     0.00000     0.00000
  Kinetic   620.91256   619.14458   624.41282     0.20926    -0.02272     0.89666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59714     8.77893     8.44448     1.08905    -0.25528     0.88313
  in kB       2.69950     2.75658     2.65156     0.34196    -0.08016     0.27730
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.79 kB
  Total+kin.     4.825       5.005       4.540       0.393      -0.320       0.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.48178356 eV

  energy  without entropy=     -461.23601583  energy(sigma->0) =     -461.35889970
 
 d Force =-0.1304468E-01[-0.308E-01, 0.475E-02]  d Energy =-0.1304100E-01-0.368E-05
 d Force =-0.1019816E+00[-0.140E+00,-0.640E-01]  d Ewald  =-0.1019824E+00 0.769E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2013


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.481784  see above
  kinetic energy EKIN   =        10.034774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.78 K)
  nose potential ES     =        -9.954581
  nose kinetic   EPS    =         0.043227
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358363 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5911
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        802.89        798.28

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.1676: real time    6.5608


--------------------------------------- Iteration   3724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1328
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5723: real time    1.5727
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7485: real time    1.8013

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1457549E-01  (-0.8471168E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616519 magnetization 

  free energy =  -0.461467208008E+03  energy without entropy=  -0.461222786005E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0711: real time    1.0714
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2787

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9589269E-05  (-0.9585209E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.461467217597E+03  energy without entropy=  -0.461222788418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1106
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9175: real time    0.9178
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0423: real time    1.0575

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.9176483E-07  (-0.1539323E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0616269 magnetization 

  free energy =  -0.461467217689E+03  energy without entropy=  -0.461222793671E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3338: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2281: real time    0.2282
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.95042  -624.04956  -626.86854     0.45085    -0.91430    -0.04198
  Hartree     4.28109     5.22962     7.06273    -0.17077    -0.61198    -0.24094
  E(xc)    -439.56131  -439.50509  -439.66296    -0.00452     0.00204    -0.02587
  Local      24.52102    21.66651    17.16200     0.61066     1.35178     0.19700
  n-local   377.09093   377.09093   377.09093     0.00000     0.00000     0.00000
  augment    17.15220    17.15220    17.15220     0.00000     0.00000     0.00000
  Kinetic   620.86840   619.18288   624.45841     0.23350    -0.02615     0.85694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49041     8.85599     8.48328     1.11972    -0.19861     0.74515
  in kB       2.66598     2.78078     2.66375     0.35159    -0.06236     0.23398
  external pressure =        2.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.82 kB
  Total+kin.     4.808       5.058       4.592       0.407      -0.305       0.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.46721769 eV

  energy  without entropy=     -461.22279367  energy(sigma->0) =     -461.34500568
 
 d Force =-0.1459182E-01[-0.326E-01, 0.345E-02]  d Energy =-0.1456588E-01-0.259E-04
 d Force =-0.1036742E+00[-0.142E+00,-0.653E-01]  d Ewald  =-0.1036753E+00 0.108E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.467218  see above
  kinetic energy EKIN   =        10.164563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.81 K)
  nose potential ES     =       -10.093388
  nose kinetic   EPS    =         0.036887
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359156 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.6034
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        803.28        797.34

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    6.0381: real time    6.6311


--------------------------------------- Iteration   3725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1219
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5824: real time    1.5827
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7584: real time    1.7990

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1658890E-01  (-0.9131703E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617214 magnetization 

  free energy =  -0.461450628695E+03  energy without entropy=  -0.461207460917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1118
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0607: real time    1.0609
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2403: real time    1.2679

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1032992E-04  (-0.1029005E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.461450639025E+03  energy without entropy=  -0.461207475541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.1137
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.9749: real time    0.9751
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1056: real time    1.1168

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8569577E-07  (-0.1759192E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0617017 magnetization 

  free energy =  -0.461450639111E+03  energy without entropy=  -0.461207470161E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2946: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.99713  -624.06424  -626.70154     0.46899    -0.89563    -0.18724
  Hartree     4.34463     5.18690     7.12633    -0.17335    -0.65886    -0.27812
  E(xc)    -439.55739  -439.50945  -439.67246    -0.00535     0.00164    -0.02540
  Local      24.44376    21.76551    16.95662     0.59454     1.43963     0.27440
  n-local   377.08449   377.08449   377.08449     0.00000     0.00000     0.00000
  augment    17.15282    17.15282    17.15282     0.00000     0.00000     0.00000
  Kinetic   620.83373   619.22819   624.49030     0.25915    -0.03000     0.81742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39342     8.93272     8.52506     1.14398    -0.14321     0.60107
  in kB       2.63553     2.80487     2.67687     0.35921    -0.04497     0.18873
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.85 kB
  Total+kin.     4.791       5.106       4.646       0.420      -0.289       0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.45063911 eV

  energy  without entropy=     -461.20747016  energy(sigma->0) =     -461.32905464
 
 d Force =-0.1660305E-01[-0.349E-01, 0.170E-02]  d Energy =-0.1657858E-01-0.245E-04
 d Force =-0.1056012E+00[-0.144E+00,-0.669E-01]  d Ewald  =-0.1056039E+00 0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2919


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0554

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.450639  see above
  kinetic energy EKIN   =        10.280903
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.42 K)
  nose potential ES     =       -10.219643
  nose kinetic   EPS    =         0.029516
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359863 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3812: real time    0.6455
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6397.70 KBytes
  max/ min on nodes  :        802.81        797.19

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.1014: real time    6.7113


--------------------------------------- Iteration   3726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5871: real time    1.5873
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7631: real time    1.8048

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1905631E-01  (-0.9174656E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618070 magnetization 

  free energy =  -0.461431582716E+03  energy without entropy=  -0.461189580931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2804

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1095091E-04  (-0.1092955E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0617899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245

  free energy =  -0.461431593667E+03  energy without entropy=  -0.461189580271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1228
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9289: real time    0.9292
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0556: real time    1.0817

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8623647E-07  (-0.1763449E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0617899 magnetization 

  free energy =  -0.461431593753E+03  energy without entropy=  -0.461189587206E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.03940  -624.09640  -626.51946     0.47931    -0.87381    -0.33585
  Hartree     4.41019     5.14231     7.19019    -0.17626    -0.70372    -0.31535
  E(xc)    -439.55471  -439.51627  -439.68110    -0.00618     0.00122    -0.02499
  Local      24.35767    21.87452    16.74661     0.57876     1.52053     0.35000
  n-local   377.07800   377.07800   377.07800     0.00000     0.00000     0.00000
  augment    17.15353    17.15353    17.15353     0.00000     0.00000     0.00000
  Kinetic   620.80865   619.28020   624.50928     0.28574    -0.03441     0.77769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.30244     9.00440     8.56556     1.16137    -0.09021     0.45151
  in kB       2.60696     2.82738     2.68958     0.36467    -0.02832     0.14177
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.87 kB
  Total+kin.     4.773       5.146       4.698       0.431      -0.273       0.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.43159375 eV

  energy  without entropy=     -461.18958721  energy(sigma->0) =     -461.31059048
 
 d Force =-0.1905829E-01[-0.376E-01,-0.535E-03]  d Energy =-0.1904536E-01-0.129E-04
 d Force =-0.1076340E+00[-0.147E+00,-0.687E-01]  d Ewald  =-0.1076370E+00 0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2163


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.431594  see above
  kinetic energy EKIN   =        10.379810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.50 K)
  nose potential ES     =       -10.330477
  nose kinetic   EPS    =         0.021813
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360447 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.7036
    FEWALD:  cpu time    0.0237: real time    0.0280

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        802.38        797.54

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    6.0692: real time    6.6179


--------------------------------------- Iteration   3727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1249
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.6087: real time    1.6090
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7848: real time    1.8295

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2184409E-01  (-0.1020383E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0619092 magnetization 

  free energy =  -0.461409749572E+03  energy without entropy=  -0.461168802848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0502: real time    1.0504
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.2408: real time    1.2569

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1293531E-04  (-0.1292174E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  0.6689

  free energy =  -0.461409762508E+03  energy without entropy=  -0.461168819726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1152
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9770: real time    0.9772
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1034: real time    1.1212

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1165804E-06  (-0.1962484E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0618924 magnetization 

  free energy =  -0.461409762624E+03  energy without entropy=  -0.461168814661E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.07580  -624.14554  -626.32434     0.48128    -0.84952    -0.48666
  Hartree     4.48154     5.09312     7.25212    -0.17959    -0.74606    -0.35239
  E(xc)    -439.55337  -439.52502  -439.68890    -0.00697     0.00074    -0.02456
  Local      24.25825    21.99605    16.53519     0.56412     1.59379     0.42327
  n-local   377.07697   377.07697   377.07697     0.00000     0.00000     0.00000
  augment    17.15436    17.15436    17.15436     0.00000     0.00000     0.00000
  Kinetic   620.79346   619.33795   624.51636     0.31256    -0.04003     0.73780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.22392     9.07640     8.61027     1.17141    -0.04108     0.29746
  in kB       2.58231     2.84998     2.70362     0.36782    -0.01290     0.09340
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.90 kB
  Total+kin.     4.756       5.181       4.749       0.440      -0.257       0.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.40976262 eV

  energy  without entropy=     -461.16881466  energy(sigma->0) =     -461.28928864
 
 d Force =-0.2181728E-01[-0.405E-01,-0.315E-02]  d Energy =-0.2183113E-01 0.138E-04
 d Force =-0.1095819E+00[-0.149E+00,-0.705E-01]  d Ewald  =-0.1095860E+00 0.406E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.409763  see above
  kinetic energy EKIN   =        10.457837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.92 K)
  nose potential ES     =       -10.423450
  nose kinetic   EPS    =         0.014501
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360874 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3812: real time    0.6750
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.96 KBytes
  max/ min on nodes  :        801.95        797.73

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.1106: real time    6.5903


--------------------------------------- Iteration   3728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0295
     EDDAV:  cpu time    1.5822: real time    1.5824
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7577: real time    1.7996

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2480984E-01  (-0.9990958E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620182 magnetization 

  free energy =  -0.461384952669E+03  energy without entropy=  -0.461144961265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1207
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0744: real time    1.0746
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2669: real time    1.2909

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9915674E-05  (-0.9909967E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5918
  0.5918

  free energy =  -0.461384962585E+03  energy without entropy=  -0.461144964038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1207: real time    1.1212
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2459: real time    1.2638

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.1272292E-06  (-0.1962797E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0620028 magnetization 

  free energy =  -0.461384962712E+03  energy without entropy=  -0.461144969150E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.10507  -624.21089  -626.11846     0.47447    -0.82344    -0.63838
  Hartree     4.55449     5.04219     7.31344    -0.18351    -0.78570    -0.38895
  E(xc)    -439.55314  -439.53497  -439.69598    -0.00773     0.00016    -0.02411
  Local      24.14939    22.12642    16.32227     0.55139     1.65907     0.49393
  n-local   377.08839   377.08839   377.08839     0.00000     0.00000     0.00000
  augment    17.15525    17.15525    17.15525     0.00000     0.00000     0.00000
  Kinetic   620.78791   619.40092   624.51226     0.33901    -0.04684     0.69737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16573     9.15583     8.66568     1.17363     0.00325     0.13987
  in kB       2.56403     2.87493     2.72102     0.36852     0.00102     0.04392
  external pressure =        2.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.92 kB
  Total+kin.     4.740       5.210       4.801       0.447      -0.242       0.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.38496271 eV

  energy  without entropy=     -461.14496915  energy(sigma->0) =     -461.26496593
 
 d Force =-0.2480104E-01[-0.436E-01,-0.598E-02]  d Energy =-0.2479991E-01-0.113E-05
 d Force =-0.1112669E+00[-0.150E+00,-0.721E-01]  d Ewald  =-0.1112716E+00 0.470E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.384963  see above
  kinetic energy EKIN   =        10.512190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.61 K)
  nose potential ES     =       -10.496638
  nose kinetic   EPS    =         0.008240
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361171 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.6405
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        801.68        797.81

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.2490: real time    6.7134


--------------------------------------- Iteration   3729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1352
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5668: real time    1.5670
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7428: real time    1.7973

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.2794005E-01  (-0.1084257E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0621344 magnetization 

  free energy =  -0.461357022539E+03  energy without entropy=  -0.461117865743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0627: real time    1.0630
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2513: real time    1.2721

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6906770E-05  (-0.6885213E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0621270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  0.7084

  free energy =  -0.461357029446E+03  energy without entropy=  -0.461117879128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1162
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9345: real time    0.9347
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0622: real time    1.0811

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.4572530E-07  (-0.1412530E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0621270 magnetization 

  free energy =  -0.461357029491E+03  energy without entropy=  -0.461117873385E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.12615  -624.29143  -625.90436     0.45852    -0.79631    -0.78970
  Hartree     4.63327     4.98704     7.37155    -0.18799    -0.82253    -0.42487
  E(xc)    -439.55379  -439.54542  -439.70240    -0.00847    -0.00049    -0.02369
  Local      24.02632    22.26757    16.11195     0.54120     1.71625     0.56164
  n-local   377.09456   377.09456   377.09456     0.00000     0.00000     0.00000
  augment    17.15626    17.15626    17.15626     0.00000     0.00000     0.00000
  Kinetic   620.79212   619.46849   624.49781     0.36430    -0.05524     0.65651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11111     9.22559     8.71388     1.16758     0.04168    -0.02011
  in kB       2.54688     2.89683     2.73616     0.36662     0.01309    -0.00631
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.93 kB
  Total+kin.     4.722       5.230       4.846       0.451      -0.226       0.024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.35702949 eV

  energy  without entropy=     -461.11787339  energy(sigma->0) =     -461.23745144
 
 d Force =-0.2790358E-01[-0.468E-01,-0.902E-02]  d Energy =-0.2793322E-01 0.296E-04
 d Force =-0.1124770E+00[-0.152E+00,-0.733E-01]  d Ewald  =-0.1124829E+00 0.582E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.357029  see above
  kinetic energy EKIN   =        10.540894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.50 K)
  nose potential ES     =       -10.548700
  nose kinetic   EPS    =         0.003557
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361278 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3814: real time    0.6357
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6400.00 KBytes
  max/ min on nodes  :        801.76        798.05

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0541: real time    6.5032


--------------------------------------- Iteration   3730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.2580: real time    1.2583
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4343: real time    1.4764

 eigenvalue-minimisations  :   676
 total energy-change (2. order) : 0.3098653E-01  (-0.9823162E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622698 magnetization 

  free energy =  -0.461326042917E+03  energy without entropy=  -0.461087610394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0744: real time    1.0746
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2826

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2744373E-05  (-0.2749195E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8356
  0.8356

  free energy =  -0.461326045661E+03  energy without entropy=  -0.461087609647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8408: real time    0.8411
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9645: real time    0.9843

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1300577E-08  (-0.5954553E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0622598 magnetization 

  free energy =  -0.461326045660E+03  energy without entropy=  -0.461087613319E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.13818  -624.38601  -625.68474     0.43323    -0.76884    -0.93928
  Hartree     4.71306     4.93044     7.42791    -0.19304    -0.85612    -0.45982
  E(xc)    -439.55522  -439.55577  -439.70819    -0.00920    -0.00117    -0.02334
  Local      23.89410    22.41587    15.90417     0.53410     1.76474     0.62628
  n-local   377.10885   377.10885   377.10885     0.00000     0.00000     0.00000
  augment    17.15731    17.15731    17.15731     0.00000     0.00000     0.00000
  Kinetic   620.80495   619.54006   624.47419     0.38773    -0.06505     0.61487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07338     9.29925     8.76799     1.15282     0.07356    -0.18129
  in kB       2.53504     2.91996     2.75315     0.36198     0.02310    -0.05693
  external pressure =        2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.95 kB
  Total+kin.     4.704       5.242       4.890       0.453      -0.212      -0.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.32604566 eV

  energy  without entropy=     -461.08761332  energy(sigma->0) =     -461.20682949
 
 d Force =-0.3099566E-01[-0.499E-01,-0.121E-01]  d Energy =-0.3098383E-01-0.118E-04
 d Force =-0.1130016E+00[-0.152E+00,-0.739E-01]  d Ewald  =-0.1130083E+00 0.672E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.326046  see above
  kinetic energy EKIN   =        10.542929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.56 K)
  nose potential ES     =       -10.578929
  nose kinetic   EPS    =         0.000782
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361264 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.6220
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        801.68        797.85

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.6478: real time    6.0694


--------------------------------------- Iteration   3731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1208
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.3853: real time    1.3862
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5605: real time    1.6028

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.3400513E-01  (-0.9371605E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624096 magnetization 

  free energy =  -0.461292040536E+03  energy without entropy=  -0.461054208253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0496: real time    1.0499
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2610

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3205463E-05  (-0.3168650E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  0.6467

  free energy =  -0.461292043741E+03  energy without entropy=  -0.461054217133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8169: real time    0.8174
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9385: real time    0.9593

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.1539547E-07  (-0.7479329E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0624088 magnetization 

  free energy =  -0.461292043726E+03  energy without entropy=  -0.461054212373E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.14054  -624.49329  -625.46246     0.39847    -0.74173    -1.08575
  Hartree     4.79815     4.86986     7.47995    -0.19868    -0.88653    -0.49365
  E(xc)    -439.55754  -439.56562  -439.71338    -0.00986    -0.00179    -0.02305
  Local      23.74818    22.57322    15.70333     0.53059     1.80474     0.68765
  n-local   377.12560   377.12560   377.12560     0.00000     0.00000     0.00000
  augment    17.15849    17.15849    17.15849     0.00000     0.00000     0.00000
  Kinetic   620.82633   619.61481   624.44218     0.40850    -0.07654     0.57271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04719     9.37157     8.82222     1.12901     0.09814    -0.34209
  in kB       2.52681     2.94267     2.77017     0.35451     0.03082    -0.10742
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.21 kB
  total pressure  =      4.95 kB
  Total+kin.     4.684       5.247       4.928       0.451      -0.199      -0.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.29204373 eV

  energy  without entropy=     -461.05421237  energy(sigma->0) =     -461.17312805
 
 d Force =-0.3400238E-01[-0.529E-01,-0.151E-01]  d Energy =-0.3400193E-01-0.443E-06
 d Force =-0.1126310E+00[-0.151E+00,-0.738E-01]  d Ewald  =-0.1126389E+00 0.788E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2073


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.292044  see above
  kinetic energy EKIN   =        10.518232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.80 K)
  nose potential ES     =       -10.587275
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361075 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3764: real time    0.5812
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6400.70 KBytes
  max/ min on nodes  :        802.93        798.28

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.7280: real time    6.1158


--------------------------------------- Iteration   3732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1185
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4998: real time    1.5002
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.6757: real time    1.7146

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3672292E-01  (-0.9247616E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0625694 magnetization 

  free energy =  -0.461255320822E+03  energy without entropy=  -0.461017969410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1106
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0713: real time    1.0715
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5597157E-05  (-0.5616097E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0625696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7527
  0.7527

  free energy =  -0.461255326419E+03  energy without entropy=  -0.461017974194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8837: real time    0.8840
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0088: real time    1.0240

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3686819E-07  (-0.9918806E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0625696 magnetization 

  free energy =  -0.461255326456E+03  energy without entropy=  -0.461017975255E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2134: real time    0.2135
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.13283  -624.61184  -625.24043     0.35426    -0.71568    -1.22783
  Hartree     4.88412     4.80785     7.52874    -0.20487    -0.91366    -0.52615
  E(xc)    -439.56088  -439.57472  -439.71809    -0.01036    -0.00231    -0.02272
  Local      23.59350    22.73615    15.51011     0.53104     1.83624     0.74573
  n-local   377.14624   377.14624   377.14624     0.00000     0.00000     0.00000
  augment    17.15978    17.15978    17.15978     0.00000     0.00000     0.00000
  Kinetic   620.85510   619.69229   624.40250     0.42600    -0.08939     0.52989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03352     9.44426     8.87733     1.09606     0.11520    -0.50108
  in kB       2.52252     2.96549     2.78748     0.34416     0.03617    -0.15734
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.20 kB
  total pressure  =      4.96 kB
  Total+kin.     4.665       5.245       4.962       0.447      -0.187      -0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.25532646 eV

  energy  without entropy=     -461.01797525  energy(sigma->0) =     -461.13665086
 
 d Force =-0.3674011E-01[-0.556E-01,-0.179E-01]  d Energy =-0.3671727E-01-0.228E-04
 d Force =-0.1111766E+00[-0.150E+00,-0.726E-01]  d Ewald  =-0.1111850E+00 0.835E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.255326  see above
  kinetic energy EKIN   =        10.467814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.23 K)
  nose potential ES     =       -10.574347
  nose kinetic   EPS    =         0.001106
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360753 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3754: real time    0.6164
    FEWALD:  cpu time    0.0229: real time    0.0230

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        802.81        797.58

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9302: real time    6.3500


--------------------------------------- Iteration   3733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4779: real time    1.4781
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6544: real time    1.6962

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.3909285E-01  (-0.8584412E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0627376 magnetization 

  free energy =  -0.461216233568E+03  energy without entropy=  -0.460979237539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0735: real time    1.0737
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2575: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4641202E-05  (-0.4621365E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0627399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.461216238209E+03  energy without entropy=  -0.460979247218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1142
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8629: real time    0.8630
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.9791: real time    1.0063

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.9412815E-08  (-0.8716776E-07)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0627399 magnetization 

  free energy =  -0.461216238219E+03  energy without entropy=  -0.460979244550E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3330: real time    0.3333
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.11489  -624.74011  -625.02163     0.30074    -0.69133    -1.36429
  Hartree     4.97402     4.74255     7.57255    -0.21147    -0.93744    -0.55706
  E(xc)    -439.56524  -439.58292  -439.72253    -0.01063    -0.00275    -0.02230
  Local      23.42716    22.90591    15.32801     0.53554     1.85952     0.80038
  n-local   377.17101   377.17101   377.17101     0.00000     0.00000     0.00000
  augment    17.16116    17.16116    17.16116     0.00000     0.00000     0.00000
  Kinetic   620.89069   619.77155   624.35597     0.43971    -0.10363     0.48666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03243     9.51765     8.93304     1.05388     0.12437    -0.65661
  in kB       2.52218     2.98854     2.80497     0.33092     0.03905    -0.20618
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.96 kB
  Total+kin.     4.645       5.236       4.992       0.439      -0.176      -0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21623822 eV

  energy  without entropy=     -460.97924455  energy(sigma->0) =     -461.09774138
 
 d Force =-0.3910609E-01[-0.579E-01,-0.204E-01]  d Energy =-0.3908824E-01-0.179E-04
 d Force =-0.1084737E+00[-0.147E+00,-0.703E-01]  d Ewald  =-0.1084824E+00 0.870E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2197


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.216238  see above
  kinetic energy EKIN   =        10.393627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.92 K)
  nose potential ES     =       -10.541388
  nose kinetic   EPS    =         0.003716
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360282 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5714
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        802.81        797.46

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.8877: real time    6.2899


--------------------------------------- Iteration   3734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1194
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.2918: real time    1.2920
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0607
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.4686: real time    1.5078

 eigenvalue-minimisations  :   700
 total energy-change (2. order) : 0.4103809E-01  (-0.7712241E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0629121 magnetization 

  free energy =  -0.461175200122E+03  energy without entropy=  -0.460938440819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0735: real time    1.0739
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2708: real time    1.2851

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2816176E-05  (-0.2784474E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0629189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.461175202938E+03  energy without entropy=  -0.460938449485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1138
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8410: real time    0.8414
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9687: real time    0.9834

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1870330E-07  (-0.6338505E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0629189 magnetization 

  free energy =  -0.461175202920E+03  energy without entropy=  -0.460938446431E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3339: real time    0.3340
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2263: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.08675  -624.87651  -624.80898     0.23816    -0.66923    -1.49400
  Hartree     5.06414     4.67580     7.61139    -0.21855    -0.95769    -0.58631
  E(xc)    -439.57040  -439.59021  -439.72698    -0.01063    -0.00315    -0.02176
  Local      23.25366    23.07971    15.15891     0.54439     1.87465     0.85180
  n-local   377.19763   377.19763   377.19763     0.00000     0.00000     0.00000
  augment    17.16263    17.16263    17.16263     0.00000     0.00000     0.00000
  Kinetic   620.93188   619.85222   624.30303     0.44907    -0.11902     0.44303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04131     9.58978     8.98616     1.00244     0.12557    -0.80724
  in kB       2.52497     3.01119     2.82165     0.31477     0.03943    -0.25347
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.95 kB
  Total+kin.     4.625       5.221       5.015       0.427      -0.166      -0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17520292 eV

  energy  without entropy=     -460.93844643  energy(sigma->0) =     -461.05682468
 
 d Force =-0.4103286E-01[-0.596E-01,-0.224E-01]  d Energy =-0.4103530E-01 0.243E-05
 d Force =-0.1043799E+00[-0.142E+00,-0.667E-01]  d Ewald  =-0.1043892E+00 0.926E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2167


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175203  see above
  kinetic energy EKIN   =        10.298431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.97 K)
  nose potential ES     =       -10.490227
  nose kinetic   EPS    =         0.007333
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359665 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3812: real time    0.6003
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        803.12        797.23

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.6948: real time    6.0950


--------------------------------------- Iteration   3735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5245: real time    1.5248
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7002: real time    1.7412

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.4247358E-01  (-0.7315073E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0630976 magnetization 

  free energy =  -0.461132729355E+03  energy without entropy=  -0.460896090931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1125
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0741: real time    1.0743
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5624838E-05  (-0.5601462E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  0.6493

  free energy =  -0.461132734980E+03  energy without entropy=  -0.460896096043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1139
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.9619: real time    0.9621
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0892: real time    1.1046

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2698471E-07  (-0.1116585E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0631066 magnetization 

  free energy =  -0.461132735007E+03  energy without entropy=  -0.460896097775E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.04866  -625.01946  -624.60528     0.16690    -0.64987    -1.61598
  Hartree     5.15628     4.60673     7.64483    -0.22602    -0.97445    -0.61365
  E(xc)    -439.57603  -439.59664  -439.73174    -0.01039    -0.00355    -0.02114
  Local      23.07162    23.25790    15.00500     0.55756     1.88210     0.89993
  n-local   377.22566   377.22566   377.22566     0.00000     0.00000     0.00000
  augment    17.16418    17.16418    17.16418     0.00000     0.00000     0.00000
  Kinetic   620.97817   619.93312   624.24437     0.45393    -0.13532     0.39929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05972     9.65999     9.03552     0.94199     0.11890    -0.95155
  in kB       2.53075     3.03323     2.83715     0.29578     0.03734    -0.29879
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.95 kB
  Total+kin.     4.604       5.201       5.033       0.413      -0.159      -0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13273501 eV

  energy  without entropy=     -460.89609777  energy(sigma->0) =     -461.01441639
 
 d Force =-0.4242185E-01[-0.608E-01,-0.240E-01]  d Energy =-0.4246791E-01 0.461E-04
 d Force =-0.9881615E-01[-0.136E+00,-0.616E-01]  d Ewald  =-0.9882580E-01 0.965E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2046


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.132735  see above
  kinetic energy EKIN   =        10.185686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.46 K)
  nose potential ES     =       -10.423213
  nose kinetic   EPS    =         0.011361
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358900 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5505
    FEWALD:  cpu time    0.0240: real time    0.0247

 real space projection operators:
  total allocation   :       6403.36 KBytes
  max/ min on nodes  :        804.34        797.54

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0456: real time    6.3925


--------------------------------------- Iteration   3736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1207
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5728: real time    1.5732
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7481: real time    1.7890

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.4326889E-01  (-0.7001105E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0632883 magnetization 

  free energy =  -0.461089466094E+03  energy without entropy=  -0.460852831787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1104
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2588: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6847169E-05  (-0.6836079E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0632969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.461089472941E+03  energy without entropy=  -0.460852847963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1441: real time    0.1632
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    0.9137: real time    0.9139
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0864: real time    1.1060

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.3814239E-07  (-0.1217188E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0632969 magnetization 

  free energy =  -0.461089472980E+03  energy without entropy=  -0.460852841174E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0595
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2959
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.00106  -625.16738  -624.41322     0.08744    -0.63366    -1.72938
  Hartree     5.24825     4.53593     7.67145    -0.23396    -0.98770    -0.63902
  E(xc)    -439.58174  -439.60226  -439.73695    -0.00995    -0.00398    -0.02050
  Local      22.88401    23.43916    14.86945     0.57517     1.88229     0.94496
  n-local   377.25999   377.25999   377.25999     0.00000     0.00000     0.00000
  augment    17.16574    17.16574    17.16574     0.00000     0.00000     0.00000
  Kinetic   621.02860   620.01371   624.17997     0.45393    -0.15235     0.35569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09230     9.73339     9.08494     0.87263     0.10460    -1.08825
  in kB       2.54098     3.05628     2.85267     0.27401     0.03285    -0.34171
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.94 kB
  Total+kin.     4.586       5.178       5.047       0.394      -0.153      -0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08947298 eV

  energy  without entropy=     -460.85284117  energy(sigma->0) =     -460.97115708
 
 d Force =-0.4325529E-01[-0.615E-01,-0.250E-01]  d Energy =-0.4326203E-01 0.674E-05
 d Force =-0.9173843E-01[-0.128E+00,-0.551E-01]  d Ewald  =-0.9174805E-01 0.962E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1944


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.089473  see above
  kinetic energy EKIN   =        10.059312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.54 K)
  nose potential ES     =       -10.343126
  nose kinetic   EPS    =         0.015194
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358093 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.6303
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.18 KBytes
  max/ min on nodes  :        805.20        797.85

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.0864: real time    6.5195


--------------------------------------- Iteration   3737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5583: real time    1.5587
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7342: real time    1.7758

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4343145E-01  (-0.6367061E-04)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0634777 magnetization 

  free energy =  -0.461046041491E+03  energy without entropy=  -0.460809311439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1139
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0710: real time    1.0711
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2791

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5242470E-05  (-0.5239976E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0634869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.461046046734E+03  energy without entropy=  -0.460809313230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1214
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8739: real time    0.8741
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0028: real time    1.0251

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1710623E-07  (-0.8139746E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0634869 magnetization 

  free energy =  -0.461046046751E+03  energy without entropy=  -0.460809317407E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2275
    MIXING:  cpu time    0.0802: real time    0.0802
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.94448  -625.31878  -624.23527     0.00034    -0.62091    -1.83350
  Hartree     5.34065     4.46334     7.69239    -0.24209    -0.99759    -0.66232
  E(xc)    -439.58725  -439.60700  -439.74240    -0.00937    -0.00443    -0.01988
  Local      22.69093    23.62314    14.75257     0.59678     1.87588     0.98700
  n-local   377.29288   377.29288   377.29288     0.00000     0.00000     0.00000
  augment    17.16729    17.16729    17.16729     0.00000     0.00000     0.00000
  Kinetic   621.08278   620.09273   624.11038     0.44916    -0.16973     0.31248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.13132     9.80210     9.12633     0.79481     0.08322    -1.21622
  in kB       2.55323     3.07785     2.86566     0.24957     0.02613    -0.38189
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.93 kB
  Total+kin.     4.569       5.151       5.055       0.373      -0.148      -0.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04604675 eV

  energy  without entropy=     -460.80931741  energy(sigma->0) =     -460.92768208
 
 d Force =-0.4341222E-01[-0.613E-01,-0.255E-01]  d Energy =-0.4342623E-01 0.140E-04
 d Force =-0.8313101E-01[-0.119E+00,-0.470E-01]  d Ewald  =-0.8314061E-01 0.960E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1914


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.046047  see above
  kinetic energy EKIN   =         9.923612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.32 K)
  nose potential ES     =       -10.253083
  nose kinetic   EPS    =         0.018293
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357225 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5522
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        805.16        797.03

    ORTHCH:  cpu time    0.1031: real time    0.1031
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0703: real time    6.4158


--------------------------------------- Iteration   3738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1202
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4949: real time    1.4954
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6709: real time    1.7110

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.4288643E-01  (-0.5797368E-04)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0636579 magnetization 

  free energy =  -0.461003160303E+03  energy without entropy=  -0.460766229829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1124
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0724: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2786

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5676393E-05  (-0.5640916E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0636695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5862
  0.5862

  free energy =  -0.461003165979E+03  energy without entropy=  -0.460766248158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8465: real time    0.8467
       DOS:  cpu time    0.0020: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9684: real time    0.9882

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.6850314E-08  (-0.1053664E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0636695 magnetization 

  free energy =  -0.461003165986E+03  energy without entropy=  -0.460766240041E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2964
    FORHAR:  cpu time    0.2261: real time    0.2264
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.87957  -625.47222  -624.07368    -0.09372    -0.61181    -1.92780
  Hartree     5.43188     4.38936     7.70531    -0.25053    -1.00407    -0.68348
  E(xc)    -439.59246  -439.61083  -439.74750    -0.00861    -0.00489    -0.01926
  Local      22.49491    23.80873    14.65821     0.62240     1.86329     1.02615
  n-local   377.31968   377.31968   377.31968     0.00000     0.00000     0.00000
  augment    17.16876    17.16876    17.16876     0.00000     0.00000     0.00000
  Kinetic   621.13995   620.17007   624.03500     0.43931    -0.18735     0.27011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17167     9.86206     9.15429     0.70886     0.05517    -1.33429
  in kB       2.56590     3.09668     2.87444     0.22258     0.01732    -0.41897
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.91 kB
  Total+kin.     4.551       5.120       5.057       0.348      -0.146      -0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.00316599 eV

  energy  without entropy=     -460.76624004  energy(sigma->0) =     -460.88470301
 
 d Force =-0.4286499E-01[-0.606E-01,-0.252E-01]  d Energy =-0.4288076E-01 0.158E-04
 d Force =-0.7304250E-01[-0.109E+00,-0.375E-01]  d Ewald  =-0.7305211E-01 0.962E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.003166  see above
  kinetic energy EKIN   =         9.783021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.95 K)
  nose potential ES     =       -10.156432
  nose kinetic   EPS    =         0.020250
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356327 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3797: real time    0.5590
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6406.72 KBytes
  max/ min on nodes  :        805.94        796.99

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.8742: real time    6.2372


--------------------------------------- Iteration   3739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1144
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.4878: real time    1.4880
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0606
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6649: real time    1.6993

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.4166541E-01  (-0.5160334E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0638294 magnetization 

  free energy =  -0.460961500566E+03  energy without entropy=  -0.460724291881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2538: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5236537E-05  (-0.5245237E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0638387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754

  free energy =  -0.460961505802E+03  energy without entropy=  -0.460724292633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.8587: real time    0.8588
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9749: real time    1.0024

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.3967079E-07  (-0.8620182E-07)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0638387 magnetization 

  free energy =  -0.460961505842E+03  energy without entropy=  -0.460724297422E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.80705  -625.62640  -623.93044    -0.19403    -0.60650    -2.01192
  Hartree     5.52216     4.31406     7.71196    -0.25911    -1.00726    -0.70244
  E(xc)    -439.59748  -439.61370  -439.75143    -0.00761    -0.00535    -0.01860
  Local      22.29662    23.99550    14.58564     0.65154     1.84512     1.06242
  n-local   377.36047   377.36047   377.36047     0.00000     0.00000     0.00000
  augment    17.17012    17.17012    17.17012     0.00000     0.00000     0.00000
  Kinetic   621.19965   620.24468   623.95416     0.42471    -0.20485     0.22887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23299     9.93325     9.18900     0.61551     0.02116    -1.44166
  in kB       2.58516     3.11903     2.88534     0.19327     0.00664    -0.45268
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.90 kB
  Total+kin.     4.541       5.093       5.058       0.320      -0.145      -0.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96150584 eV

  energy  without entropy=     -460.72429742  energy(sigma->0) =     -460.84290163
 
 d Force =-0.4166945E-01[-0.591E-01,-0.243E-01]  d Energy =-0.4166014E-01-0.930E-05
 d Force =-0.6157463E-01[-0.965E-01,-0.266E-01]  d Ewald  =-0.6158384E-01 0.921E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.961506  see above
  kinetic energy EKIN   =         9.641869
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.57 K)
  nose potential ES     =       -10.056642
  nose kinetic   EPS    =         0.020827
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355452 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5730
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6407.07 KBytes
  max/ min on nodes  :        806.25        797.03

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    5.8837: real time    6.2587


--------------------------------------- Iteration   3740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1160
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5660: real time    1.5662
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7414: real time    1.7777

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3982711E-01  (-0.5113064E-04)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0639819 magnetization 

  free energy =  -0.460921678688E+03  energy without entropy=  -0.460684105840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1167
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0615: real time    1.0617
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2716

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6387275E-05  (-0.6341231E-05)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0639945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6386
  0.6386

  free energy =  -0.460921685075E+03  energy without entropy=  -0.460684123870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9206: real time    0.9208
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0463: real time    1.0650

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.7430572E-09  (-0.1199263E-06)
 number of electron     249.9999980 magnetization 
 augmentation part        2.0639945 magnetization 

  free energy =  -0.460921685074E+03  energy without entropy=  -0.460684115135E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.72768  -625.78011  -623.80724    -0.29979    -0.60499    -2.08562
  Hartree     5.61017     4.23771     7.70995    -0.26772    -1.00729    -0.71908
  E(xc)    -439.60248  -439.61571  -439.75334    -0.00635    -0.00578    -0.01788
  Local      22.09831    24.18262    14.53841     0.68381     1.82197     1.09577
  n-local   377.39098   377.39098   377.39098     0.00000     0.00000     0.00000
  augment    17.17137    17.17137    17.17137     0.00000     0.00000     0.00000
  Kinetic   621.26138   620.31670   623.86711     0.40523    -0.22213     0.18926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.29057     9.99207     9.20575     0.51518    -0.01822    -1.53754
  in kB       2.60323     3.13751     2.89060     0.16177    -0.00572    -0.48279
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.88 kB
  Total+kin.     4.530       5.062       5.053       0.290      -0.147      -0.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92168507 eV

  energy  without entropy=     -460.68411513  energy(sigma->0) =     -460.80290010
 
 d Force =-0.3981899E-01[-0.570E-01,-0.227E-01]  d Energy =-0.3982077E-01 0.178E-05
 d Force =-0.4884478E-01[-0.833E-01,-0.144E-01]  d Ewald  =-0.4885375E-01 0.896E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.921685  see above
  kinetic energy EKIN   =         9.504312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.29 K)
  nose potential ES     =        -9.957196
  nose kinetic   EPS    =         0.019979
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354590 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3809: real time    0.5698
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6405.66 KBytes
  max/ min on nodes  :        805.47        797.42

    ORTHCH:  cpu time    0.1012: real time    0.1012
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.0254: real time    6.4079


--------------------------------------- Iteration   3741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5599: real time    1.5605
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7353: real time    1.7732

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3732149E-01  (-0.4839379E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0641214 magnetization 

  free energy =  -0.460884363585E+03  energy without entropy=  -0.460646370996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1101
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0636: real time    1.0638
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2510: real time    1.2648

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7135194E-05  (-0.7150705E-05)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0641285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7189
  0.7189

  free energy =  -0.460884370720E+03  energy without entropy=  -0.460646375803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1161
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.9192: real time    0.9194
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0490: real time    1.0646

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6597111E-07  (-0.1107681E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0641285 magnetization 

  free energy =  -0.460884370786E+03  energy without entropy=  -0.460646379576E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2283: real time    0.2286
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.64220  -625.93231  -623.70552    -0.41020    -0.60722    -2.14882
  Hartree     5.69609     4.16025     7.70147    -0.27617    -1.00427    -0.73330
  E(xc)    -439.60747  -439.61703  -439.75277    -0.00484    -0.00616    -0.01707
  Local      21.90062    24.36996    14.51493     0.71850     1.79439     1.12615
  n-local   377.41588   377.41588   377.41588     0.00000     0.00000     0.00000
  augment    17.17245    17.17245    17.17245     0.00000     0.00000     0.00000
  Kinetic   621.32481   620.38506   623.77419     0.38140    -0.23878     0.15153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.34870    10.04277     9.20914     0.40870    -0.06203    -1.62152
  in kB       2.62149     3.15342     2.89166     0.12833    -0.01948    -0.50915
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.87 kB
  Total+kin.     4.521       5.031       5.044       0.257      -0.150      -0.393


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88437079 eV

  energy  without entropy=     -460.64637958  energy(sigma->0) =     -460.76537518
 
 d Force =-0.3732379E-01[-0.542E-01,-0.204E-01]  d Energy =-0.3731429E-01-0.950E-05
 d Force =-0.3500173E-01[-0.690E-01,-0.103E-02]  d Ewald  =-0.3501026E-01 0.853E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2031


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.884371  see above
  kinetic energy EKIN   =         9.374224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.25 K)
  nose potential ES     =        -9.861486
  nose kinetic   EPS    =         0.017848
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353785 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3813: real time    0.5859
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        805.86        796.25

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    6.0304: real time    6.4093


--------------------------------------- Iteration   3742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5825: real time    1.5828
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7582: real time    1.7937

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3431353E-01  (-0.4389137E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0642305 magnetization 

  free energy =  -0.460850057193E+03  energy without entropy=  -0.460611585722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0494: real time    1.0497
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2384: real time    1.2538

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5883489E-05  (-0.5841108E-05)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0642419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5644
  0.5644

  free energy =  -0.460850063076E+03  energy without entropy=  -0.460611606197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1113
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8563: real time    0.8567
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9812: real time    0.9962

 eigenvalue-minimisations  :   396
 total energy-change (2. order) : 0.2567958E-08  (-0.1098902E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0642419 magnetization 

  free energy =  -0.460850063074E+03  energy without entropy=  -0.460611597331E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2277: real time    0.2291
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.55134  -626.08207  -623.62636    -0.52441    -0.61304    -2.20157
  Hartree     5.77857     4.08208     7.68409    -0.28442    -0.99824    -0.74518
  E(xc)    -439.61222  -439.61789  -439.74971    -0.00313    -0.00645    -0.01620
  Local      21.70579    24.55662    14.51849     0.75533     1.76284     1.15361
  n-local   377.43869   377.43869   377.43869     0.00000     0.00000     0.00000
  augment    17.17337    17.17337    17.17337     0.00000     0.00000     0.00000
  Kinetic   621.38949   620.45039   623.67435     0.35312    -0.25473     0.11616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.41086    10.08969     9.20143     0.29650    -0.10962    -1.69318
  in kB       2.64101     3.16816     2.88925     0.09310    -0.03442    -0.53166
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.85 kB
  Total+kin.     4.516       5.001       5.032       0.221      -0.155      -0.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85006307 eV

  energy  without entropy=     -460.61159733  energy(sigma->0) =     -460.73083020
 
 d Force =-0.3429267E-01[-0.510E-01,-0.176E-01]  d Energy =-0.3430771E-01 0.150E-04
 d Force =-0.2023465E-01[-0.538E-01, 0.133E-01]  d Ewald  =-0.2024242E-01 0.777E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.850063  see above
  kinetic energy EKIN   =         9.255027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.55 K)
  nose potential ES     =        -9.772725
  nose kinetic   EPS    =         0.014736
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353025 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5800
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        805.20        796.45

    ORTHCH:  cpu time    0.1028: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9623: real time    6.3373


--------------------------------------- Iteration   3743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1208
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.4755: real time    1.4757
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6514: real time    1.6919

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.3081457E-01  (-0.4014661E-04)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0643198 magnetization 

  free energy =  -0.460819248507E+03  energy without entropy=  -0.460580273592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0618: real time    1.0620
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2431: real time    1.2702

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3545247E-05  (-0.3544190E-05)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0643309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886

  free energy =  -0.460819252053E+03  energy without entropy=  -0.460580271797E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8427: real time    0.8429
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9662: real time    0.9840

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4968115E-08  (-0.6458320E-07)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0643309 magnetization 

  free energy =  -0.460819252058E+03  energy without entropy=  -0.460580276819E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2319
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0003: 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    32.08851    32.08851    32.08851
  Ewald    -627.45579  -626.22863  -623.57060    -0.64156    -0.62225    -2.24404
  Hartree     5.85793     4.00308     7.66012    -0.29257    -0.98937    -0.75468
  E(xc)    -439.61636  -439.61856  -439.74469    -0.00130    -0.00664    -0.01529
  Local      21.51410    24.74264    14.54708     0.79389     1.72785     1.17805
  n-local   377.46064   377.46064   377.46064     0.00000     0.00000     0.00000
  augment    17.17410    17.17410    17.17410     0.00000     0.00000     0.00000
  Kinetic   621.45540   620.51186   623.56780     0.32100    -0.26970     0.08350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.47852    10.13363     9.18296     0.17946    -0.16011    -1.75247
  in kB       2.66225     3.18195     2.88345     0.05635    -0.05027    -0.55028
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.84 kB
  Total+kin.     4.516       4.975       5.017       0.184      -0.161      -0.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81925206 eV

  energy  without entropy=     -460.58027682  energy(sigma->0) =     -460.69976444
 
 d Force =-0.3080061E-01[-0.473E-01,-0.143E-01]  d Energy =-0.3081102E-01 0.104E-04
 d Force =-0.4742845E-02[-0.380E-01, 0.285E-01]  d Ewald  =-0.4750203E-02 0.736E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2266


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0108

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.819252  see above
  kinetic energy EKIN   =         9.149686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.28 K)
  nose potential ES     =        -9.693853
  nose kinetic   EPS    =         0.011063
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352356 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3781: real time    0.5507
    FEWALD:  cpu time    0.0229: real time    0.0233

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        804.73        796.33

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.8451: real time    6.2399


--------------------------------------- Iteration   3744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4242: real time    1.4246
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5999: real time    1.6392

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.2696599E-01  (-0.4115836E-04)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0643886 magnetization 

  free energy =  -0.460792286063E+03  energy without entropy=  -0.460552775779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1129
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0575: real time    1.0583
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2639

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3625252E-05  (-0.3562000E-05)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0643970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5433
  0.5433

  free energy =  -0.460792289688E+03  energy without entropy=  -0.460552792163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8323: real time    0.8326
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9605: real time    0.9811

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.4382446E-07  (-0.8978623E-07)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0643970 magnetization 

  free energy =  -0.460792289644E+03  energy without entropy=  -0.460552783191E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.35616  -626.37131  -623.53880    -0.76077    -0.63456    -2.27649
  Hartree     5.93321     3.92383     7.62769    -0.30053    -0.97778    -0.76177
  E(xc)    -439.61946  -439.61927  -439.73860     0.00060    -0.00675    -0.01442
  Local      21.32710    24.92708    14.60303     0.83373     1.68990     1.19931
  n-local   377.48013   377.48013   377.48013     0.00000     0.00000     0.00000
  augment    17.17464    17.17464    17.17464     0.00000     0.00000     0.00000
  Kinetic   621.52262   620.56981   623.45388     0.28507    -0.28364     0.05403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.55059    10.17342     9.15048     0.05809    -0.21283    -1.79934
  in kB       2.68488     3.19445     2.87325     0.01824    -0.06683    -0.56499
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.82 kB
  Total+kin.     4.520       4.951       5.000       0.144      -0.169      -0.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79228964 eV

  energy  without entropy=     -460.55278319  energy(sigma->0) =     -460.67253642
 
 d Force =-0.2694017E-01[-0.433E-01,-0.106E-01]  d Energy =-0.2696241E-01 0.222E-04
 d Force = 0.1125845E-01[-0.217E-01, 0.442E-01]  d Ewald  = 0.1125166E-01 0.679E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.2175


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.792290  see above
  kinetic energy EKIN   =         9.060671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.51 K)
  nose potential ES     =        -9.627471
  nose kinetic   EPS    =         0.007310
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351780 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3747: real time    0.5881
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        804.88        796.52

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.7790: real time    6.1893


--------------------------------------- Iteration   3745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6104: real time    1.6106
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7853: real time    1.8240

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2282610E-01  (-0.4677845E-04)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0644270 magnetization 

  free energy =  -0.460769463591E+03  energy without entropy=  -0.460529423267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1164
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.1135: real time    1.1138
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3034: real time    1.3229

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.8721797E-05  (-0.8716595E-05)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0644315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.460769472313E+03  energy without entropy=  -0.460529424794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.1062: real time    1.1065
       DOS:  cpu time    0.0022: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2212: real time    1.2523

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.9244786E-07  (-0.1724093E-06)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0644315 magnetization 

  free energy =  -0.460769472405E+03  energy without entropy=  -0.460529430899E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0685: real time    0.0686
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2955
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.25301  -626.50957  -623.53121    -0.88118    -0.64965    -2.29929
  Hartree     6.00430     3.84400     7.58885    -0.30817    -0.96354    -0.76637
  E(xc)    -439.62121  -439.62024  -439.73245     0.00253    -0.00682    -0.01362
  Local      21.14545    25.11015    14.68421     0.87416     1.64933     1.21715
  n-local   377.49443   377.49443   377.49443     0.00000     0.00000     0.00000
  augment    17.17494    17.17494    17.17494     0.00000     0.00000     0.00000
  Kinetic   621.59106   620.62366   623.33264     0.24592    -0.29635     0.02802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.62448    10.20588     9.09991    -0.06674    -0.26702    -1.83411
  in kB       2.70808     3.20464     2.85737    -0.02096    -0.08384    -0.57591
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.81 kB
  Total+kin.     4.530       4.929       4.979       0.104      -0.178      -0.455


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76947241 eV

  energy  without entropy=     -460.52943090  energy(sigma->0) =     -460.64945165
 
 d Force =-0.2284906E-01[-0.391E-01,-0.663E-02]  d Energy =-0.2281724E-01-0.318E-04
 d Force = 0.2752858E-01[-0.524E-02, 0.603E-01]  d Ewald  = 0.2752241E-01 0.617E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.769472  see above
  kinetic energy EKIN   =         8.989909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.31 K)
  nose potential ES     =        -9.575775
  nose kinetic   EPS    =         0.003964
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351374 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3810: real time    0.5719
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6403.91 KBytes
  max/ min on nodes  :        804.53        796.84

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.2948: real time    6.6813


--------------------------------------- Iteration   3746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1209
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5225: real time    1.5227
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6977: real time    1.7381

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1862914E-01  (-0.4337136E-04)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0644396 magnetization 

  free energy =  -0.460750843177E+03  energy without entropy=  -0.460510271259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1160
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0635: real time    1.0636
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2451: real time    1.2727

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4489094E-05  (-0.4450495E-05)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0644460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.460750847666E+03  energy without entropy=  -0.460510286704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1107
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8739: real time    0.8741
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0013: real time    1.0151

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.6197752E-08  (-0.9000019E-07)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0644460 magnetization 

  free energy =  -0.460750847660E+03  energy without entropy=  -0.460510279750E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.2178: real time    0.2178
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2961: real time    0.2962
    FORHAR:  cpu time    0.2280: real time    0.2285
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.14680  -626.64295  -623.54786    -1.00189    -0.66712    -2.31284
  Hartree     6.07067     3.76424     7.54178    -0.31525    -0.94674    -0.76853
  E(xc)    -439.62151  -439.62154  -439.72694     0.00448    -0.00688    -0.01289
  Local      20.97016    25.29085    14.79244     0.91449     1.60652     1.23138
  n-local   377.50879   377.50879   377.50879     0.00000     0.00000     0.00000
  augment    17.17511    17.17511    17.17511     0.00000     0.00000     0.00000
  Kinetic   621.66097   620.67403   623.20366     0.20376    -0.30782     0.00589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.70590    10.23703     9.03548    -0.19441    -0.32203    -1.85699
  in kB       2.73365     3.21442     2.83714    -0.06105    -0.10112    -0.58310
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.80 kB
  Total+kin.     4.545       4.912       4.957       0.061      -0.188      -0.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75084766 eV

  energy  without entropy=     -460.51027975  energy(sigma->0) =     -460.63056371
 
 d Force =-0.1862763E-01[-0.348E-01,-0.244E-02]  d Energy =-0.1862475E-01-0.289E-05
 d Force = 0.4383743E-01[ 0.111E-01, 0.765E-01]  d Ewald  = 0.4383184E-01 0.559E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2155


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.750848  see above
  kinetic energy EKIN   =         8.938832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.72 K)
  nose potential ES     =        -9.540513
  nose kinetic   EPS    =         0.001463
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351066 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3814: real time    0.6267
    FEWALD:  cpu time    0.0235: real time    0.0250

 real space projection operators:
  total allocation   :       6403.55 KBytes
  max/ min on nodes  :        804.22        797.07

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9434: real time    6.3932


--------------------------------------- Iteration   3747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1215
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.4496: real time    1.4500
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6255: real time    1.6664

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.1437556E-01  (-0.4757058E-04)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0644391 magnetization 

  free energy =  -0.460736472105E+03  energy without entropy=  -0.460495403988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2651: real time    1.2863

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3782568E-05  (-0.3779128E-05)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0644396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064

  free energy =  -0.460736475888E+03  energy without entropy=  -0.460495403722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1128
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    0.8422: real time    0.8425
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9688: real time    0.9842

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2181832E-07  (-0.6890934E-07)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0644396 magnetization 

  free energy =  -0.460736475910E+03  energy without entropy=  -0.460495407777E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3339: real time    0.3347
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.03796  -626.77111  -623.58850    -1.12204    -0.68658    -2.31764
  Hartree     6.13233     3.68442     7.48897    -0.32187    -0.92753    -0.76818
  E(xc)    -439.62060  -439.62316  -439.72239     0.00646    -0.00691    -0.01222
  Local      20.80167    25.46926    14.92462     0.95425     1.56178     1.24167
  n-local   377.51609   377.51609   377.51609     0.00000     0.00000     0.00000
  augment    17.17512    17.17512    17.17512     0.00000     0.00000     0.00000
  Kinetic   621.73236   620.72033   623.06773     0.15942    -0.31777    -0.01215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78752    10.25946     8.95016    -0.32379    -0.37700    -1.86852
  in kB       2.75928     3.22147     2.81035    -0.10167    -0.11838    -0.58672
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.80 kB
  Total+kin.     4.566       4.898       4.931       0.019      -0.200      -0.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73647591 eV

  energy  without entropy=     -460.49540778  energy(sigma->0) =     -460.61594184
 
 d Force =-0.1437378E-01[-0.305E-01, 0.176E-02]  d Energy =-0.1437175E-01-0.203E-05
 d Force = 0.5995104E-01[ 0.272E-01, 0.927E-01]  d Ewald  = 0.5994641E-01 0.463E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1945


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.736476  see above
  kinetic energy EKIN   =         8.908385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.78 K)
  nose potential ES     =        -9.522944
  nose kinetic   EPS    =         0.000146
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350889 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3813: real time    0.6168
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        803.28        797.34

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8401: real time    6.2566


--------------------------------------- Iteration   3748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1319
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5316: real time    1.5318
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7077: real time    1.7589

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1016854E-01  (-0.7443012E-04)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0644126 magnetization 

  free energy =  -0.460726307352E+03  energy without entropy=  -0.460484768888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0731: real time    1.0737
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2854

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5347776E-05  (-0.5336606E-05)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0644121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7147
  0.7147

  free energy =  -0.460726312700E+03  energy without entropy=  -0.460484783559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1168
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8734: real time    0.8736
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9898: real time    1.0169

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1923354E-07  (-0.9601223E-07)
 number of electron     249.9999974 magnetization 
 augmentation part        2.0644121 magnetization 

  free energy =  -0.460726312719E+03  energy without entropy=  -0.460484777831E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3335: real time    0.3336
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.92682  -626.89376  -623.65261    -1.24080    -0.70756    -2.31420
  Hartree     6.18835     3.60507     7.42874    -0.32795    -0.90592    -0.76536
  E(xc)    -439.61890  -439.62497  -439.71848     0.00850    -0.00686    -0.01158
  Local      20.64149    25.64441    15.08188     0.99294     1.51520     1.24780
  n-local   377.52018   377.52018   377.52018     0.00000     0.00000     0.00000
  augment    17.17497    17.17497    17.17497     0.00000     0.00000     0.00000
  Kinetic   621.80487   620.76334   622.92466     0.11300    -0.32632    -0.02566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.87264    10.27774     8.84784    -0.45431    -0.43146    -1.86901
  in kB       2.78601     3.22720     2.77822    -0.14265    -0.13548    -0.58687
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.79 kB
  Total+kin.     4.592       4.887       4.903      -0.025      -0.212      -0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72631272 eV

  energy  without entropy=     -460.48477783  energy(sigma->0) =     -460.60554527
 
 d Force =-0.1015425E-01[-0.263E-01, 0.599E-02]  d Energy =-0.1016319E-01 0.894E-05
 d Force = 0.7563963E-01[ 0.428E-01, 0.108E+00]  d Ewald  = 0.7563530E-01 0.433E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.726313  see above
  kinetic energy EKIN   =         8.899076
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.49 K)
  nose potential ES     =        -9.523822
  nose kinetic   EPS    =         0.000219
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350839 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3802: real time    0.6054
    FEWALD:  cpu time    0.0242: real time    0.0260

 real space projection operators:
  total allocation   :       6404.45 KBytes
  max/ min on nodes  :        802.93        797.85

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9529: real time    6.4191


--------------------------------------- Iteration   3749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1834
    SETDIJ:  cpu time    0.0262: real time    0.0273
     EDDAV:  cpu time    1.5923: real time    1.5947
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0598: real time    0.0613
    MIXING:  cpu time    0.0042: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7679: real time    1.8826

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.6075106E-02  (-0.7107795E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0643608 magnetization 

  free energy =  -0.460720237594E+03  energy without entropy=  -0.460478285357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1326
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0735: real time    1.0745
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2968

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6087872E-05  (-0.6085729E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0643591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6934
  0.6934

  free energy =  -0.460720243682E+03  energy without entropy=  -0.460478289606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9111: real time    0.9113
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0357: real time    1.0559

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3672903E-07  (-0.9682831E-07)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0643591 magnetization 

  free energy =  -0.460720243718E+03  energy without entropy=  -0.460478293069E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.81367  -627.01071  -623.73946    -1.35732    -0.72963    -2.30309
  Hartree     6.23927     3.52601     7.36390    -0.33361    -0.88213    -0.76004
  E(xc)    -439.61701  -439.62667  -439.71450     0.01058    -0.00668    -0.01096
  Local      20.48948    25.81642    15.26022     1.03011     1.46699     1.24943
  n-local   377.52154   377.52154   377.52154     0.00000     0.00000     0.00000
  augment    17.17459    17.17459    17.17459     0.00000     0.00000     0.00000
  Kinetic   621.87870   620.80239   622.77559     0.06549    -0.33321    -0.03463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.96140    10.29206     8.73039    -0.58475    -0.48466    -1.85929
  in kB       2.81388     3.23170     2.74134    -0.18361    -0.15218    -0.58382
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.79 kB
  Total+kin.     4.624       4.881       4.874      -0.069      -0.225      -0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72024372 eV

  energy  without entropy=     -460.47829307  energy(sigma->0) =     -460.59926839
 
 d Force =-0.6061797E-02[-0.222E-01, 0.101E-01]  d Energy =-0.6069001E-02 0.720E-05
 d Force = 0.9065932E-01[ 0.576E-01, 0.124E+00]  d Ewald  = 0.9065534E-01 0.398E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.720244  see above
  kinetic energy EKIN   =         8.910958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.86 K)
  nose potential ES     =        -9.543374
  nose kinetic   EPS    =         0.001732
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350928 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5802
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6402.89 KBytes
  max/ min on nodes  :        803.40        797.50

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0424: real time    6.5653


--------------------------------------- Iteration   3750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5874: real time    1.5877
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7632: real time    1.8015

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2258420E-02  (-0.5513306E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642883 magnetization 

  free energy =  -0.460717985262E+03  energy without entropy=  -0.460475668187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1162
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0618: real time    1.0621
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2374: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6655660E-05  (-0.6620965E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  0.6360

  free energy =  -0.460717991917E+03  energy without entropy=  -0.460475684151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1179
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8772: real time    0.8775
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0064: real time    1.0242

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3280684E-07  (-0.1158378E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0642863 magnetization 

  free energy =  -0.460717991950E+03  energy without entropy=  -0.460475678721E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.69874  -627.12182  -623.84805    -1.47083    -0.75228    -2.28489
  Hartree     6.28417     3.44811     7.29233    -0.33873    -0.85625    -0.75226
  E(xc)    -439.61543  -439.62793  -439.70950     0.01272    -0.00635    -0.01037
  Local      20.34699    25.98396    15.46088     1.06533     1.41728     1.24630
  n-local   377.51295   377.51295   377.51295     0.00000     0.00000     0.00000
  augment    17.17400    17.17400    17.17400     0.00000     0.00000     0.00000
  Kinetic   621.95362   620.83836   622.62060     0.01689    -0.33866    -0.03870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.04607    10.29614     8.59172    -0.71462    -0.53626    -1.83992
  in kB       2.84046     3.23298     2.69780    -0.22439    -0.16838    -0.57773
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.79 kB
  Total+kin.     4.659       4.877       4.841      -0.113      -0.239      -0.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71799195 eV

  energy  without entropy=     -460.47567872  energy(sigma->0) =     -460.59683534
 
 d Force =-0.2242076E-02[-0.185E-01, 0.141E-01]  d Energy =-0.2251768E-02 0.969E-05
 d Force = 0.1047821E+00[ 0.714E-01, 0.138E+00]  d Ewald  = 0.1047788E+00 0.336E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1984


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.717992  see above
  kinetic energy EKIN   =         8.943576
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.87 K)
  nose potential ES     =        -9.581309
  nose kinetic   EPS    =         0.004577
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351148 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5690
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        803.95        798.32

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    5.9894: real time    6.3807


--------------------------------------- Iteration   3751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1183
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5780: real time    1.5791
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.7536: real time    1.7927

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1177051E-02  (-0.5662898E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0642023 magnetization 

  free energy =  -0.460719168968E+03  energy without entropy=  -0.460476556093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2170: real time    0.2349
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.0927: real time    1.0940
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0049: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.4032: real time    1.4253

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8791384E-05  (-0.8784062E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0641983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

  free energy =  -0.460719177760E+03  energy without entropy=  -0.460476563202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1035: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0721: real time    1.0724
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2037: real time    1.2213

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1063477E-06  (-0.1624600E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0641983 magnetization 

  free energy =  -0.460719177866E+03  energy without entropy=  -0.460476566262E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0667
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2938: real time    0.2940
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.58223  -627.22697  -623.97720    -1.58055    -0.77501    -2.26021
  Hartree     6.32348     3.37093     7.21704    -0.34325    -0.82832    -0.74199
  E(xc)    -439.61455  -439.62835  -439.70277     0.01483    -0.00592    -0.00981
  Local      20.21386    26.14740    15.67929     1.09800     1.36602     1.23807
  n-local   377.51042   377.51042   377.51042     0.00000     0.00000     0.00000
  augment    17.17328    17.17328    17.17328     0.00000     0.00000     0.00000
  Kinetic   622.02959   620.87099   622.46128    -0.03190    -0.34250    -0.03801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14234    10.30620     8.44985    -0.84287    -0.58574    -1.81194
  in kB       2.87069     3.23614     2.65325    -0.26466    -0.18392    -0.56895
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.80 kB
  Total+kin.     4.702       4.880       4.810      -0.156      -0.253      -0.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71917787 eV

  energy  without entropy=     -460.47656626  energy(sigma->0) =     -460.59787206
 
 d Force = 0.1198854E-02[-0.152E-01, 0.176E-01]  d Energy = 0.1185916E-02 0.129E-04
 d Force = 0.1177903E+00[ 0.840E-01, 0.152E+00]  d Ewald  = 0.1177871E+00 0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.719178  see above
  kinetic energy EKIN   =         8.996012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.50 K)
  nose potential ES     =        -9.636821
  nose kinetic   EPS    =         0.008496
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351491 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3796: real time    0.5801
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6405.12 KBytes
  max/ min on nodes  :        802.93        798.71

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.3595: real time    6.7380


--------------------------------------- Iteration   3752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1232
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.5729: real time    1.5731
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7495: real time    1.7915

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4211908E-02  (-0.6729277E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0641011 magnetization 

  free energy =  -0.460723389668E+03  energy without entropy=  -0.460480544524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1199
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2678: real time    1.2865

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1008380E-04  (-0.1005605E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0640948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6048
  0.6048

  free energy =  -0.460723399751E+03  energy without entropy=  -0.460480558010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1109
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9465: real time    0.9467
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0716: real time    1.0865

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8687493E-07  (-0.1638091E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0640948 magnetization 

  free energy =  -0.460723399838E+03  energy without entropy=  -0.460480555741E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -626.46433  -627.32608  -624.12546    -1.68576    -0.79729    -2.22963
  Hartree     6.35671     3.29545     7.13663    -0.34704    -0.79832    -0.72924
  E(xc)    -439.61451  -439.62754  -439.69388     0.01689    -0.00547    -0.00932
  Local      20.09087    26.30522    15.91557     1.12770     1.31308     1.22454
  n-local   377.49805   377.49805   377.49805     0.00000     0.00000     0.00000
  augment    17.17242    17.17242    17.17242     0.00000     0.00000     0.00000
  Kinetic   622.10639   620.90101   622.29817    -0.08073    -0.34510    -0.03250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23411    10.30702     8.29001    -0.96895    -0.63310    -1.77616
  in kB       2.89951     3.23640     2.60306    -0.30425    -0.19879    -0.55771
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.80 kB
  Total+kin.     4.748       4.886       4.777      -0.199      -0.268      -0.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72339984 eV

  energy  without entropy=     -460.48055574  energy(sigma->0) =     -460.60197779
 
 d Force = 0.4204566E-02[-0.124E-01, 0.208E-01]  d Energy = 0.4221972E-02-0.174E-04
 d Force = 0.1294740E+00[ 0.952E-01, 0.164E+00]  d Ewald  = 0.1294713E+00 0.270E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.723400  see above
  kinetic energy EKIN   =         9.066928
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.70 K)
  nose potential ES     =        -9.708616
  nose kinetic   EPS    =         0.013108
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351980 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.6035
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        802.62        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0835: real time    6.5103


--------------------------------------- Iteration   3753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1225
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5740: real time    1.5742
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7492: real time    1.7913

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.6724314E-02  (-0.7276015E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0639906 magnetization 

  free energy =  -0.460730124065E+03  energy without entropy=  -0.460487118863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0592: real time    1.0597
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2667

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9835421E-05  (-0.9809701E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0639785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.460730133900E+03  energy without entropy=  -0.460487124774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9447: real time    0.9449
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0604: real time    1.0817

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8452071E-07  (-0.1667688E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0639785 magnetization 

  free energy =  -0.460730133985E+03  energy without entropy=  -0.460487127825E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.34520  -627.41912  -624.29120    -1.78578    -0.81861    -2.19380
  Hartree     6.38431     3.22119     7.05372    -0.35019    -0.76643    -0.71409
  E(xc)    -439.61516  -439.62513  -439.68295     0.01881    -0.00507    -0.00893
  Local      19.97771    26.45777    16.16536     1.15407     1.25849     1.20558
  n-local   377.47924   377.47924   377.47924     0.00000     0.00000     0.00000
  augment    17.17145    17.17145    17.17145     0.00000     0.00000     0.00000
  Kinetic   622.18406   620.92800   622.13308    -0.12873    -0.34637    -0.02250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32492    10.30191     8.11721    -1.09182    -0.67799    -1.73374
  in kB       2.92802     3.23480     2.54880    -0.34283    -0.21289    -0.54440
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.81 kB
  Total+kin.     4.798       4.894       4.742      -0.241      -0.284      -0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73013398 eV

  energy  without entropy=     -460.48712782  energy(sigma->0) =     -460.60863090
 
 d Force = 0.6743900E-02[-0.998E-02, 0.235E-01]  d Energy = 0.6734147E-02 0.975E-05
 d Force = 0.1396600E+00[ 0.105E+00, 0.174E+00]  d Ewald  = 0.1396573E+00 0.276E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2089


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.730134  see above
  kinetic energy EKIN   =         9.154580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.43 K)
  nose potential ES     =        -9.794942
  nose kinetic   EPS    =         0.017950
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352546 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5850
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.62 KBytes
  max/ min on nodes  :        802.70        798.09

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0494: real time    6.4478


--------------------------------------- Iteration   3754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1185
    SETDIJ:  cpu time    0.0264: real time    0.0273
     EDDAV:  cpu time    1.5560: real time    1.5562
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7323: real time    1.7706

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.8715540E-02  (-0.7542484E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0638614 magnetization 

  free energy =  -0.460738849440E+03  energy without entropy=  -0.460495746352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1182
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0830: real time    1.0836
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2799: real time    1.2963

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8174352E-05  (-0.8161661E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0638460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  0.7157

  free energy =  -0.460738857615E+03  energy without entropy=  -0.460495757174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1102
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.1403: real time    1.1408
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2800

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1031776E-06  (-0.1692037E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0638460 magnetization 

  free energy =  -0.460738857718E+03  energy without entropy=  -0.460495755230E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2278: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.22504  -627.50606  -624.47258    -1.87999    -0.83844    -2.15333
  Hartree     6.40519     3.14938     6.96726    -0.35286    -0.73270    -0.69662
  E(xc)    -439.61622  -439.62097  -439.67045     0.02059    -0.00475    -0.00870
  Local      19.87579    26.60325    16.42820     1.17716     1.20219     1.18110
  n-local   377.45891   377.45891   377.45891     0.00000     0.00000     0.00000
  augment    17.17034    17.17034    17.17034     0.00000     0.00000     0.00000
  Kinetic   622.26194   620.95281   621.96689    -0.17590    -0.34669    -0.00809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41940    10.29616     7.93707    -1.21100    -0.72040    -1.68564
  in kB       2.95769     3.23299     2.49224    -0.38025    -0.22620    -0.52929
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.82 kB
  Total+kin.     4.852       4.906       4.707      -0.282      -0.299      -0.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.73885772 eV

  energy  without entropy=     -460.49575523  energy(sigma->0) =     -460.61730647
 
 d Force = 0.8696331E-02[-0.832E-02, 0.257E-01]  d Energy = 0.8723733E-02-0.274E-04
 d Force = 0.1481641E+00[ 0.113E+00, 0.184E+00]  d Ewald  = 0.1481616E+00 0.249E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1947


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.738858  see above
  kinetic energy EKIN   =         9.256736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.60 K)
  nose potential ES     =        -9.893638
  nose kinetic   EPS    =         0.022522
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353237 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3810: real time    0.6547
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        803.67        798.44

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.2646: real time    6.7128


--------------------------------------- Iteration   3755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5739: real time    1.5742
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7493: real time    1.7904

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1005115E-01  (-0.8238051E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0637203 magnetization 

  free energy =  -0.460748908766E+03  energy without entropy=  -0.460505772215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0731: real time    1.0735
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6493577E-05  (-0.6450947E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0637026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  0.6358

  free energy =  -0.460748915260E+03  energy without entropy=  -0.460505774800E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8780: real time    0.8784
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9920: real time    1.0188

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.7308245E-08  (-0.1322573E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0637026 magnetization 

  free energy =  -0.460748915267E+03  energy without entropy=  -0.460505776602E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0650
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.10409  -627.58691  -624.66755    -1.96783    -0.85626    -2.10883
  Hartree     6.42031     3.07958     6.87976    -0.35501    -0.69720    -0.67684
  E(xc)    -439.61732  -439.61507  -439.65710     0.02222    -0.00447    -0.00864
  Local      19.78410    26.74192    16.69958     1.19654     1.14402     1.15108
  n-local   377.44057   377.44057   377.44057     0.00000     0.00000     0.00000
  augment    17.16913    17.16913    17.16913     0.00000     0.00000     0.00000
  Kinetic   622.33987   620.97530   621.80169    -0.22147    -0.34607     0.01021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.52109    10.29304     7.75459    -1.32554    -0.75998    -1.63303
  in kB       2.98962     3.23201     2.43494    -0.41622    -0.23863    -0.51277
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.84 kB
  Total+kin.     4.912       4.923       4.672      -0.321      -0.315      -0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74891527 eV

  energy  without entropy=     -460.50577660  energy(sigma->0) =     -460.62734593
 
 d Force = 0.1002407E-01[-0.715E-02, 0.272E-01]  d Energy = 0.1005755E-01-0.335E-04
 d Force = 0.1548571E+00[ 0.119E+00, 0.191E+00]  d Ewald  = 0.1548545E+00 0.268E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.748915  see above
  kinetic energy EKIN   =         9.370748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.14 K)
  nose potential ES     =       -10.002181
  nose kinetic   EPS    =         0.026344
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354004 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.6360
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6405.70 KBytes
  max/ min on nodes  :        803.83        798.32

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9930: real time    6.4366


--------------------------------------- Iteration   3756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1233
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.3018: real time    1.3022
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4788: real time    1.5217

 eigenvalue-minimisations  :   708
 total energy-change (2. order) :-0.1069725E-01  (-0.8463418E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635762 magnetization 

  free energy =  -0.460759612508E+03  energy without entropy=  -0.460516494332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0373: real time    1.0376
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2249: real time    1.2455

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.2818904E-05  (-0.2796114E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133

  free energy =  -0.460759615327E+03  energy without entropy=  -0.460516493308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1127
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8304: real time    0.8306
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9561: real time    0.9711

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.9989435E-08  (-0.6362097E-07)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0635548 magnetization 

  free energy =  -0.460759615317E+03  energy without entropy=  -0.460516493465E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.98261  -627.66167  -624.87389    -2.04879    -0.87154    -2.06094
  Hartree     6.42899     3.01275     6.79065    -0.35668    -0.66009    -0.65481
  E(xc)    -439.61814  -439.60780  -439.64360     0.02372    -0.00415    -0.00875
  Local      19.70341    26.87245    16.97824     1.21221     1.08402     1.11556
  n-local   377.42676   377.42676   377.42676     0.00000     0.00000     0.00000
  augment    17.16787    17.16787    17.16787     0.00000     0.00000     0.00000
  Kinetic   622.41775   620.99603   621.63883    -0.26555    -0.34495     0.03188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63253    10.29489     7.57336    -1.43508    -0.79671    -1.57705
  in kB       3.02461     3.23259     2.37803    -0.45062    -0.25017    -0.49519
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.85 kB
  Total+kin.     4.977       4.944       4.639      -0.358      -0.331      -0.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75961532 eV

  energy  without entropy=     -460.51649347  energy(sigma->0) =     -460.63805439
 
 d Force = 0.1068338E-01[-0.683E-02, 0.282E-01]  d Energy = 0.1070005E-01-0.167E-04
 d Force = 0.1596201E+00[ 0.123E+00, 0.196E+00]  d Ewald  = 0.1596170E+00 0.309E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2091


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.759615  see above
  kinetic energy EKIN   =         9.493562
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.96 K)
  nose potential ES     =       -10.117757
  nose kinetic   EPS    =         0.029008
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354803 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.5972
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6404.10 KBytes
  max/ min on nodes  :        803.55        798.67

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.6419: real time    6.0462


--------------------------------------- Iteration   3757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1181
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.3589: real time    1.3591
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5372: real time    1.5727

 eigenvalue-minimisations  :   748
 total energy-change (2. order) :-0.1057422E-01  (-0.8898247E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0634327 magnetization 

  free energy =  -0.460770189551E+03  energy without entropy=  -0.460527128786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1143
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0505: real time    1.0507
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2391: real time    1.2587

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3349554E-05  (-0.3301166E-05)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0634123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  0.5802

  free energy =  -0.460770192901E+03  energy without entropy=  -0.460527129880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1113
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8293: real time    0.8296
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9550: real time    0.9698

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.3209061E-07  (-0.8792491E-07)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0634123 magnetization 

  free energy =  -0.460770192868E+03  energy without entropy=  -0.460527129742E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.86095  -627.73036  -625.08923    -2.12247    -0.88380    -2.01026
  Hartree     6.43202     2.94867     6.70202    -0.35786    -0.62147    -0.63071
  E(xc)    -439.61847  -439.59982  -439.63055     0.02509    -0.00374    -0.00900
  Local      19.63302    26.99479    17.25986     1.22398     1.02206     1.07479
  n-local   377.40147   377.40147   377.40147     0.00000     0.00000     0.00000
  augment    17.16666    17.16666    17.16666     0.00000     0.00000     0.00000
  Kinetic   622.49501   621.01523   621.48054    -0.30755    -0.34341     0.05623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.73726    10.28515     7.37928    -1.53881    -0.83036    -1.51896
  in kB       3.05750     3.22953     2.31709    -0.48319    -0.26073    -0.47695
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.87 kB
  Total+kin.     5.042       4.965       4.602      -0.394      -0.348      -0.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77019287 eV

  energy  without entropy=     -460.52712974  energy(sigma->0) =     -460.64866131
 
 d Force = 0.1058570E-01[-0.717E-02, 0.283E-01]  d Energy = 0.1057755E-01 0.815E-05
 d Force = 0.1623803E+00[ 0.125E+00, 0.200E+00]  d Ewald  = 0.1623769E+00 0.342E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.770193  see above
  kinetic energy EKIN   =         9.621704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.94 K)
  nose potential ES     =       -10.237337
  nose kinetic   EPS    =         0.030220
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355606 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3811: real time    0.7551
    FEWALD:  cpu time    0.0234: real time    0.0237

 real space projection operators:
  total allocation   :       6405.27 KBytes
  max/ min on nodes  :        803.91        798.55

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.7203: real time    6.2631


--------------------------------------- Iteration   3758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1211
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5581: real time    1.5583
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7342: real time    1.7746

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.9783278E-02  (-0.9564774E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0632975 magnetization 

  free energy =  -0.460779976178E+03  energy without entropy=  -0.460537000244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1230
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0371: real time    1.0373
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2305: real time    1.2539

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.5279648E-05  (-0.5268553E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0632743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7263
  0.7263

  free energy =  -0.460779981458E+03  energy without entropy=  -0.460537004051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8525: real time    0.8527
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9792: real time    0.9919

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.4222329E-07  (-0.8793043E-07)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0632743 magnetization 

  free energy =  -0.460779981500E+03  energy without entropy=  -0.460537004804E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3332: real time    0.3334
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.73956  -627.79302  -625.31106    -2.18851    -0.89258    -1.95742
  Hartree     6.42850     2.88839     6.61349    -0.35858    -0.58139    -0.60465
  E(xc)    -439.61823  -439.59199  -439.61833     0.02634    -0.00317    -0.00936
  Local      19.57405    27.10753    17.54267     1.23193     0.95805     1.02899
  n-local   377.38333   377.38333   377.38333     0.00000     0.00000     0.00000
  augment    17.16551    17.16551    17.16551     0.00000     0.00000     0.00000
  Kinetic   622.57101   621.03332   621.32859    -0.34762    -0.34199     0.08258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.85311    10.28158     7.19271    -1.63645    -0.86108    -1.45986
  in kB       3.09387     3.22841     2.25851    -0.51385    -0.27038    -0.45840
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.89 kB
  Total+kin.     5.111       4.989       4.567      -0.428      -0.364      -0.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77998150 eV

  energy  without entropy=     -460.53700480  energy(sigma->0) =     -460.65849315
 
 d Force = 0.9791804E-02[-0.824E-02, 0.278E-01]  d Energy = 0.9788632E-02 0.317E-05
 d Force = 0.1630964E+00[ 0.125E+00, 0.201E+00]  d Ewald  = 0.1630927E+00 0.368E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.779981  see above
  kinetic energy EKIN   =         9.751479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.97 K)
  nose potential ES     =       -10.357757
  nose kinetic   EPS    =         0.029843
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356416 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5944
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6405.00 KBytes
  max/ min on nodes  :        803.71        799.10

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9248: real time    6.3253


--------------------------------------- Iteration   3759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1215
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.3632: real time    1.3634
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5382: real time    1.5792

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.8285549E-02  (-0.9618276E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0631704 magnetization 

  free energy =  -0.460788267007E+03  energy without entropy=  -0.460545387967E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1121
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0617: real time    1.0619
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2688

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3627019E-05  (-0.3582770E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0631453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6376
  0.6376

  free energy =  -0.460788270634E+03  energy without entropy=  -0.460545390914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1125
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8069: real time    0.8071
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9304: real time    0.9481

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.2352635E-07  (-0.8536444E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0631453 magnetization 

  free energy =  -0.460788270610E+03  energy without entropy=  -0.460545389656E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2280
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.61896  -627.84969  -625.53678    -2.24670    -0.89746    -1.90302
  Hartree     6.41937     2.83159     6.52727    -0.35900    -0.53997    -0.57684
  E(xc)    -439.61747  -439.58517  -439.60716     0.02748    -0.00246    -0.00979
  Local      19.52572    27.21080    17.82204     1.23626     0.89197     0.97858
  n-local   377.36278   377.36278   377.36278     0.00000     0.00000     0.00000
  augment    17.16444    17.16444    17.16444     0.00000     0.00000     0.00000
  Kinetic   622.64504   621.05035   621.18532    -0.38538    -0.34077     0.11004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.96944    10.27362     7.00643    -1.72734    -0.88868    -1.40102
  in kB       3.13040     3.22591     2.20002    -0.54238    -0.27905    -0.43992
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.91 kB
  Total+kin.     5.181       5.013       4.530      -0.459      -0.380      -0.385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78827061 eV

  energy  without entropy=     -460.54538966  energy(sigma->0) =     -460.66683013
 
 d Force = 0.8265869E-02[-0.101E-01, 0.266E-01]  d Energy = 0.8289110E-02-0.232E-04
 d Force = 0.1617851E+00[ 0.123E+00, 0.201E+00]  d Ewald  = 0.1617807E+00 0.440E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2181


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.788271  see above
  kinetic energy EKIN   =         9.878944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.93 K)
  nose potential ES     =       -10.475816
  nose kinetic   EPS    =         0.027911
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357232 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6028
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6404.30 KBytes
  max/ min on nodes  :        803.40        798.63

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.7056: real time    6.1192


--------------------------------------- Iteration   3760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3041: real time    1.3043
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.4811: real time    1.5213

 eigenvalue-minimisations  :   708
 total energy-change (2. order) :-0.6131638E-02  (-0.9633133E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0630535 magnetization 

  free energy =  -0.460794402272E+03  energy without entropy=  -0.460551612076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0742: real time    1.0744
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3394229E-05  (-0.3374416E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0630307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5953
  0.5953

  free energy =  -0.460794405666E+03  energy without entropy=  -0.460551608142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1120
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8404: real time    0.8405
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9639: real time    0.9812

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1430726E-07  (-0.7145906E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0630307 magnetization 

  free energy =  -0.460794405680E+03  energy without entropy=  -0.460551610612E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.49978  -627.90044  -625.76372    -2.29686    -0.89807    -1.84766
  Hartree     6.40381     2.77941     6.44288    -0.35923    -0.49737    -0.54745
  E(xc)    -439.61627  -439.58003  -439.59718     0.02852    -0.00164    -0.01025
  Local      19.48914    27.30314    18.09629     1.23740     0.82391     0.92404
  n-local   377.34263   377.34263   377.34263     0.00000     0.00000     0.00000
  augment    17.16349    17.16349    17.16349     0.00000     0.00000     0.00000
  Kinetic   622.71639   621.06696   621.05246    -0.42124    -0.34026     0.13789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08791    10.26367     6.82536    -1.81141    -0.91342    -1.34344
  in kB       3.16760     3.22279     2.14316    -0.56878    -0.28681    -0.42184
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.93 kB
  Total+kin.     5.251       5.036       4.493      -0.488      -0.396      -0.373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79440568 eV

  energy  without entropy=     -460.55161061  energy(sigma->0) =     -460.67300815
 
 d Force = 0.6152746E-02[-0.123E-01, 0.246E-01]  d Energy = 0.6135070E-02 0.177E-04
 d Force = 0.1585197E+00[ 0.119E+00, 0.198E+00]  d Ewald  = 0.1585149E+00 0.477E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.794406  see above
  kinetic energy EKIN   =        10.000184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.70 K)
  nose potential ES     =       -10.588369
  nose kinetic   EPS    =         0.024628
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357963 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3814: real time    0.5716
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6405.51 KBytes
  max/ min on nodes  :        804.02        798.95

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.6913: real time    6.0570


--------------------------------------- Iteration   3761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1225
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5822: real time    1.5826
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7576: real time    1.8009

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3476318E-02  (-0.1018247E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629536 magnetization 

  free energy =  -0.460797881983E+03  energy without entropy=  -0.460555142438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0506: real time    1.0508
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2399: real time    1.2597

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7950258E-05  (-0.7920652E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.6274

  free energy =  -0.460797889934E+03  energy without entropy=  -0.460555150893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1010: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9654: real time    0.9657
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0948: real time    1.1126

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3772584E-07  (-0.1613688E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0629279 magnetization 

  free energy =  -0.460797889971E+03  energy without entropy=  -0.460555148834E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.38278  -627.94535  -625.98922    -2.33896    -0.89410    -1.79191
  Hartree     6.38294     2.73137     6.36229    -0.35936    -0.45386    -0.51666
  E(xc)    -439.61492  -439.57700  -439.58859     0.02944    -0.00077    -0.01074
  Local      19.46336    27.38480    18.36113     1.23562     0.75402     0.86576
  n-local   377.32901   377.32901   377.32901     0.00000     0.00000     0.00000
  augment    17.16263    17.16263    17.16263     0.00000     0.00000     0.00000
  Kinetic   622.78441   621.08323   620.93182    -0.45497    -0.34052     0.16522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.21315    10.25719     6.65757    -1.88823    -0.93523    -1.28833
  in kB       3.20692     3.22075     2.09048    -0.59290    -0.29366    -0.40453
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.95 kB
  Total+kin.     5.321       5.060       4.457      -0.514      -0.412      -0.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79788997 eV

  energy  without entropy=     -460.55514883  energy(sigma->0) =     -460.67651940
 
 d Force = 0.3491323E-02[-0.153E-01, 0.223E-01]  d Energy = 0.3484291E-02 0.703E-05
 d Force = 0.1534169E+00[ 0.113E+00, 0.194E+00]  d Ewald  = 0.1534118E+00 0.516E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.797890  see above
  kinetic energy EKIN   =        10.111330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.15 K)
  nose potential ES     =       -10.692425
  nose kinetic   EPS    =         0.020348
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358637 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5867
    FEWALD:  cpu time    0.0230: real time    0.0255

 real space projection operators:
  total allocation   :       6405.55 KBytes
  max/ min on nodes  :        803.79        798.91

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    6.0872: real time    6.4829


--------------------------------------- Iteration   3762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5320: real time    1.5326
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    1.7078: real time    1.7513

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2938027E-03  (-0.1009550E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0628636 magnetization 

  free energy =  -0.460798183736E+03  energy without entropy=  -0.460555445958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0680: real time    1.0686
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2703

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6707566E-05  (-0.6690630E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0628433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6911
  0.6911

  free energy =  -0.460798190444E+03  energy without entropy=  -0.460555447164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9172: real time    0.9180
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0401: real time    1.0593

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7140397E-07  (-0.1214268E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0628433 magnetization 

  free energy =  -0.460798190515E+03  energy without entropy=  -0.460555450482E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0649
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3328: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2951: real time    0.2962
    FORHAR:  cpu time    0.2262: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -625.26880  -627.98451  -626.21067    -2.37304    -0.88532    -1.73633
  Hartree     6.35599     2.68858     6.28497    -0.35930    -0.40953    -0.48462
  E(xc)    -439.61378  -439.57604  -439.58163     0.03020     0.00011    -0.01120
  Local      19.44957    27.45429    18.61511     1.23130     0.68229     0.80424
  n-local   377.31548   377.31548   377.31548     0.00000     0.00000     0.00000
  augment    17.16194    17.16194    17.16194     0.00000     0.00000     0.00000
  Kinetic   622.84833   621.10002   620.82479    -0.48709    -0.34201     0.19141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.33723    10.24826     6.49849    -1.95793    -0.95446    -1.23651
  in kB       3.24589     3.21795     2.04052    -0.61479    -0.29970    -0.38826
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.96 kB
  Total+kin.     5.389       5.082       4.420      -0.538      -0.428      -0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79819052 eV

  energy  without entropy=     -460.55545048  energy(sigma->0) =     -460.67682050
 
 d Force = 0.2958947E-03[-0.186E-01, 0.192E-01]  d Energy = 0.3005439E-03-0.465E-05
 d Force = 0.1466333E+00[ 0.106E+00, 0.187E+00]  d Ewald  = 0.1466277E+00 0.560E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2138


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.798191  see above
  kinetic energy EKIN   =        10.208668
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.18 K)
  nose potential ES     =       -10.785242
  nose kinetic   EPS    =         0.015532
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359233 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3746: real time    0.6259
    FEWALD:  cpu time    0.0229: real time    0.0235

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        802.97        798.16

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9711: real time    6.4373


--------------------------------------- Iteration   3763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    1.5167: real time    1.5175
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6925: real time    1.7343

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3272187E-02  (-0.9845880E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0627980 magnetization 

  free energy =  -0.460794918257E+03  energy without entropy=  -0.460552104378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1273: real time    0.2293
    SETDIJ:  cpu time    0.0264: real time    0.0278
     EDDAV:  cpu time    1.0606: real time    1.0617
       DOS:  cpu time    0.0025: real time    0.0050
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2806: real time    1.3884

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6224410E-05  (-0.6182723E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0627814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  0.6086

  free energy =  -0.460794924481E+03  energy without entropy=  -0.460552112392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1128
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8669: real time    0.8674
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9890: real time    1.0097

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2730849E-07  (-0.1243280E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0627814 magnetization 

  free energy =  -0.460794924509E+03  energy without entropy=  -0.460552109960E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3339: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2984
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -625.15879  -628.01806  -626.42551    -2.39930    -0.87160    -1.68144
  Hartree     6.32410     2.65049     6.21291    -0.35933    -0.36460    -0.45169
  E(xc)    -439.61339  -439.57672  -439.57658     0.03077     0.00097    -0.01161
  Local      19.44696    27.51204    18.85414     1.22514     0.60882     0.74020
  n-local   377.30146   377.30146   377.30146     0.00000     0.00000     0.00000
  augment    17.16145    17.16145    17.16145     0.00000     0.00000     0.00000
  Kinetic   622.90762   621.11744   620.73288    -0.51744    -0.34471     0.21572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.45792    10.23660     6.34926    -2.02016    -0.97112    -1.18882
  in kB       3.28378     3.21429     1.99366    -0.63433    -0.30493    -0.37329
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.98 kB
  Total+kin.     5.452       5.101       4.381      -0.559      -0.443      -0.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79492451 eV

  energy  without entropy=     -460.55210996  energy(sigma->0) =     -460.67351723
 
 d Force =-0.3248200E-02[-0.223E-01, 0.158E-01]  d Energy =-0.3266007E-02 0.178E-04
 d Force = 0.1383801E+00[ 0.971E-01, 0.180E+00]  d Ewald  = 0.1383738E+00 0.626E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2135


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.794925  see above
  kinetic energy EKIN   =        10.288949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.67 K)
  nose potential ES     =       -10.864420
  nose kinetic   EPS    =         0.010698
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359697 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.6540
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.67 KBytes
  max/ min on nodes  :        802.81        797.66

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    5.9393: real time    6.5293


--------------------------------------- Iteration   3764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1262
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.5509: real time    1.5513
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0607
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7261: real time    1.7761

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.7104438E-02  (-0.9360145E-04)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0627613 magnetization 

  free energy =  -0.460787820044E+03  energy without entropy=  -0.460544840995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1296
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.0723: real time    1.0729
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2624: real time    1.2964

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7193111E-05  (-0.7180581E-05)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0627457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.460787827237E+03  energy without entropy=  -0.460544844039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1025: real time    0.1206
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9067: real time    0.9069
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0374: real time    1.0550

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7023800E-07  (-0.1381897E-06)
 number of electron     250.0000016 magnetization 
 augmentation part        2.0627457 magnetization 

  free energy =  -0.460787827307E+03  energy without entropy=  -0.460544847300E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.05378  -628.04613  -626.63134    -2.41801    -0.85286    -1.62772
  Hartree     6.28632     2.61828     6.14540    -0.35954    -0.31912    -0.41818
  E(xc)    -439.61431  -439.57834  -439.57349     0.03118     0.00182    -0.01192
  Local      19.45703    27.55651    19.07726     1.21788     0.53360     0.67437
  n-local   377.29318   377.29318   377.29318     0.00000     0.00000     0.00000
  augment    17.16115    17.16115    17.16115     0.00000     0.00000     0.00000
  Kinetic   622.96149   621.13624   620.65692    -0.54667    -0.34892     0.23763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.57959    10.22939     6.21758    -2.07516    -0.98549    -1.14583
  in kB       3.32199     3.21202     1.95232    -0.65160    -0.30944    -0.35979
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.99 kB
  Total+kin.     5.512       5.118       4.343      -0.577      -0.458      -0.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78782731 eV

  energy  without entropy=     -460.54484730  energy(sigma->0) =     -460.66633730
 
 d Force =-0.7084456E-02[-0.263E-01, 0.121E-01]  d Energy =-0.7097201E-02 0.127E-04
 d Force = 0.1289043E+00[ 0.873E-01, 0.171E+00]  d Ewald  = 0.1288976E+00 0.676E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1923


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.787827  see above
  kinetic energy EKIN   =        10.349410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.55 K)
  nose potential ES     =       -10.927978
  nose kinetic   EPS    =         0.006355
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360040 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3809: real time    0.6227
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        802.42        798.40

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0139: real time    6.4830


--------------------------------------- Iteration   3765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5305: real time    1.5310
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7070: real time    1.7471

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.1103748E-01  (-0.8410806E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627492 magnetization 

  free energy =  -0.460776789759E+03  energy without entropy=  -0.460533537480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0701: real time    1.0706
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2847

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6438176E-05  (-0.6400304E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6271
  0.6271

  free energy =  -0.460776796197E+03  energy without entropy=  -0.460533546373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3765(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1211
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9400: real time    0.9402
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0703: real time    1.0903

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2992601E-07  (-0.1419904E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627352 magnetization 

  free energy =  -0.460776796227E+03  energy without entropy=  -0.460533543391E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3340: real time    0.3345
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2953: real time    0.2959
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.95487  -628.06890  -626.82596    -2.42954    -0.82915    -1.57561
  Hartree     6.24381     2.59118     6.08413    -0.35998    -0.27338    -0.38430
  E(xc)    -439.61691  -439.58009  -439.57208     0.03147     0.00270    -0.01212
  Local      19.47902    27.58846    19.28107     1.21015     0.45687     0.60731
  n-local   377.29282   377.29282   377.29282     0.00000     0.00000     0.00000
  augment    17.16106    17.16106    17.16106     0.00000     0.00000     0.00000
  Kinetic   623.00951   621.15653   620.59771    -0.57468    -0.35452     0.25661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.70295    10.22957     6.10726    -2.12258    -0.99748    -1.10812
  in kB       3.36072     3.21208     1.91768    -0.66649    -0.31321    -0.34795
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.00 kB
  Total+kin.     5.568       5.134       4.306      -0.593      -0.473      -0.330


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77679623 eV

  energy  without entropy=     -460.53354339  energy(sigma->0) =     -460.65516981
 
 d Force =-0.1102960E-01[-0.302E-01, 0.814E-02]  d Energy =-0.1103108E-01 0.148E-05
 d Force = 0.1185010E+00[ 0.766E-01, 0.160E+00]  d Ewald  = 0.1184940E+00 0.700E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.776796  see above
  kinetic energy EKIN   =        10.388023
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.75 K)
  nose potential ES     =       -10.974424
  nose kinetic   EPS    =         0.002941
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360257 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5894
    FEWALD:  cpu time    0.0238: real time    0.0241

 real space projection operators:
  total allocation   :       6406.68 KBytes
  max/ min on nodes  :        802.85        798.59

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0236: real time    6.4309


--------------------------------------- Iteration   3766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1195
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5376: real time    1.5383
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7136: real time    1.7528

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1489682E-01  (-0.8652787E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0627588 magnetization 

  free energy =  -0.460761899373E+03  energy without entropy=  -0.460518262756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0939: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0706: real time    1.0707
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2579: real time    1.2841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7656130E-05  (-0.7644678E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0627476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.460761907029E+03  energy without entropy=  -0.460518263380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9063: real time    0.9065
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0206: real time    1.0516

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7414201E-07  (-0.1400353E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0627476 magnetization 

  free energy =  -0.460761907103E+03  energy without entropy=  -0.460518267356E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2964: real time    0.2966
    FORHAR:  cpu time    0.2280: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86321  -628.08659  -627.00743    -2.43435    -0.80063    -1.52549
  Hartree     6.19580     2.57044     6.02808    -0.36077    -0.22765    -0.35035
  E(xc)    -439.62119  -439.58141  -439.57173     0.03176     0.00369    -0.01222
  Local      19.51418    27.60656    19.46543     1.20283     0.37889     0.53967
  n-local   377.29921   377.29921   377.29921     0.00000     0.00000     0.00000
  augment    17.16116    17.16116    17.16116     0.00000     0.00000     0.00000
  Kinetic   623.05113   621.17876   620.55523    -0.60212    -0.36158     0.27235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.82559    10.23664     6.01848    -2.16266    -1.00727    -1.07603
  in kB       3.39923     3.21430     1.88980    -0.67907    -0.31628    -0.33787
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.01 kB
  Total+kin.     5.619       5.149       4.271      -0.606      -0.487      -0.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76190710 eV

  energy  without entropy=     -460.51826736  energy(sigma->0) =     -460.64008723
 
 d Force =-0.1487662E-01[-0.340E-01, 0.425E-02]  d Energy =-0.1488912E-01 0.125E-04
 d Force = 0.1074967E+00[ 0.655E-01, 0.150E+00]  d Ewald  = 0.1074900E+00 0.668E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.761907  see above
  kinetic energy EKIN   =        10.403626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.24 K)
  nose potential ES     =       -11.002808
  nose kinetic   EPS    =         0.000771
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360318 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3753: real time    0.6047
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6407.50 KBytes
  max/ min on nodes  :        802.50        799.18

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9874: real time    6.4200


--------------------------------------- Iteration   3767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5760: real time    1.5765
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7519: real time    1.7925

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1861039E-01  (-0.9310748E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627897 magnetization 

  free energy =  -0.460743296644E+03  energy without entropy=  -0.460499148629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0927: real time    1.0929
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2710: real time    1.3018

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1130134E-04  (-0.1125727E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6077
  0.6077

  free energy =  -0.460743307945E+03  energy without entropy=  -0.460499162690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0308: real time    1.0311
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1550: real time    1.1755

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.7639665E-07  (-0.1983506E-06)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0627850 magnetization 

  free energy =  -0.460743308022E+03  energy without entropy=  -0.460499159801E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.77997  -628.09941  -627.17405    -2.43298    -0.76753    -1.47769
  Hartree     6.14354     2.55491     5.97879    -0.36202    -0.18211    -0.31657
  E(xc)    -439.62685  -439.58220  -439.57171     0.03208     0.00478    -0.01225
  Local      19.56154    27.61232    19.62768     1.19664     0.29983     0.47207
  n-local   377.30670   377.30670   377.30670     0.00000     0.00000     0.00000
  augment    17.16147    17.16147    17.16147     0.00000     0.00000     0.00000
  Kinetic   623.08646   621.20275   620.52955    -0.62890    -0.36987     0.28470
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.94140    10.24506     5.94694    -2.19517    -1.01489    -1.04974
  in kB       3.43559     3.21694     1.86734    -0.68928    -0.31868    -0.32962
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.02 kB
  Total+kin.     5.663       5.160       4.235      -0.617      -0.500      -0.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74330802 eV

  energy  without entropy=     -460.49915980  energy(sigma->0) =     -460.62123391
 
 d Force =-0.1857721E-01[-0.377E-01, 0.530E-03]  d Energy =-0.1859908E-01 0.219E-04
 d Force = 0.9621463E-01[ 0.542E-01, 0.138E+00]  d Ewald  = 0.9620769E-01 0.694E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.743308  see above
  kinetic energy EKIN   =        10.395825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.99 K)
  nose potential ES     =       -11.012744
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360225 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3813: real time    0.6033
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6406.13 KBytes
  max/ min on nodes  :        802.42        798.48

    ORTHCH:  cpu time    0.1011: real time    0.1011
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    6.1654: real time    6.5925


--------------------------------------- Iteration   3768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6113: real time    1.6117
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7873: real time    1.8233

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2202803E-01  (-0.9998893E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0628489 magnetization 

  free energy =  -0.460721279912E+03  energy without entropy=  -0.460476505874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1127
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0953: real time    1.0955
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2854: real time    1.3020

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1108679E-04  (-0.1107312E-04)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0628486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  0.6275

  free energy =  -0.460721290999E+03  energy without entropy=  -0.460476510254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1111
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9717: real time    0.9720
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0966: real time    1.1127

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1021294E-06  (-0.1700686E-06)
 number of electron     250.0000015 magnetization 
 augmentation part        2.0628486 magnetization 

  free energy =  -0.460721291101E+03  energy without entropy=  -0.460476514402E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2266: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.70631  -628.10764  -627.32447    -2.42604    -0.73017    -1.43247
  Hartree     6.08637     2.54559     5.93511    -0.36368    -0.13698    -0.28337
  E(xc)    -439.63340  -439.58292  -439.57150     0.03248     0.00587    -0.01222
  Local      19.62215    27.60499    19.76840     1.19230     0.21994     0.40523
  n-local   377.31341   377.31341   377.31341     0.00000     0.00000     0.00000
  augment    17.16197    17.16197    17.16197     0.00000     0.00000     0.00000
  Kinetic   623.11544   621.22882   620.51995    -0.65560    -0.37943     0.29362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.04812    10.25273     5.89137    -2.22053    -1.02077    -1.02920
  in kB       3.46911     3.21935     1.84989    -0.69725    -0.32052    -0.32317
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.02 kB
  Total+kin.     5.698       5.166       4.199      -0.625      -0.512      -0.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72129110 eV

  energy  without entropy=     -460.47651440  energy(sigma->0) =     -460.59890275
 
 d Force =-0.2198213E-01[-0.409E-01,-0.303E-02]  d Energy =-0.2201692E-01 0.348E-04
 d Force = 0.8498305E-01[ 0.431E-01, 0.127E+00]  d Ewald  = 0.8497643E-01 0.661E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2189


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.721291  see above
  kinetic energy EKIN   =        10.365126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.04 K)
  nose potential ES     =       -11.004424
  nose kinetic   EPS    =         0.000612
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359977 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3811: real time    0.5894
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        802.30        798.63

    ORTHCH:  cpu time    0.1024: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.1586: real time    6.5642


--------------------------------------- Iteration   3769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5830: real time    1.5834
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7594: real time    1.8005

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.2494314E-01  (-0.9960094E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0629305 magnetization 

  free energy =  -0.460696347856E+03  energy without entropy=  -0.460450824352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0596: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2650

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1003522E-04  (-0.1002085E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0629252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5819
  0.5819

  free energy =  -0.460696357892E+03  energy without entropy=  -0.460450836977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9856: real time    0.9858
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1117: real time    1.1284

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.6480332E-07  (-0.1736382E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0629252 magnetization 

  free energy =  -0.460696357956E+03  energy without entropy=  -0.460450834136E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1237: real time    0.1237
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -624.64332  -628.11158  -627.45764    -2.41416    -0.68897    -1.39002
  Hartree     6.02522     2.54162     5.89794    -0.36592    -0.09247    -0.25099
  E(xc)    -439.64046  -439.58442  -439.57101     0.03291     0.00687    -0.01219
  Local      19.69521    27.58602    19.88628     1.19062     0.13943     0.33977
  n-local   377.32726   377.32726   377.32726     0.00000     0.00000     0.00000
  augment    17.16255    17.16255    17.16255     0.00000     0.00000     0.00000
  Kinetic   623.13809   621.25619   620.52578    -0.68209    -0.38991     0.29922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.15305    10.26614     5.85967    -2.23864    -1.02505    -1.01421
  in kB       3.50205     3.22356     1.83993    -0.70293    -0.32187    -0.31846
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.02 kB
  Total+kin.     5.729       5.170       4.166      -0.631      -0.523      -0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69635796 eV

  energy  without entropy=     -460.45083414  energy(sigma->0) =     -460.57359605
 
 d Force =-0.2493323E-01[-0.437E-01,-0.613E-02]  d Energy =-0.2493314E-01-0.835E-07
 d Force = 0.7413114E-01[ 0.324E-01, 0.116E+00]  d Ewald  = 0.7412437E-01 0.677E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.696358  see above
  kinetic energy EKIN   =        10.312916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.42 K)
  nose potential ES     =       -10.978606
  nose kinetic   EPS    =         0.002417
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359630 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5924
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        801.99        797.93

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1009: real time    6.5089


--------------------------------------- Iteration   3770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5755: real time    1.5759
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7514: real time    1.7918

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2742104E-01  (-0.1003122E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0630081 magnetization 

  free energy =  -0.460668936850E+03  energy without entropy=  -0.460422559462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2385: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1114121E-04  (-0.1110913E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0630129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.460668947991E+03  energy without entropy=  -0.460422564512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1134
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9818: real time    0.9820
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1069: real time    1.1242

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.8082407E-07  (-0.2009995E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0630129 magnetization 

  free energy =  -0.460668948072E+03  energy without entropy=  -0.460422568535E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3347: real time    0.3351
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.59206  -628.11155  -627.57289    -2.39801    -0.64442    -1.35046
  Hartree     5.95945     2.54392     5.86623    -0.36870    -0.04885    -0.21971
  E(xc)    -439.64776  -439.58768  -439.57058     0.03337     0.00777    -0.01219
  Local      19.78178    27.55488    19.98252     1.19227     0.05863     0.27625
  n-local   377.33989   377.33989   377.33989     0.00000     0.00000     0.00000
  augment    17.16325    17.16325    17.16325     0.00000     0.00000     0.00000
  Kinetic   623.15406   621.28522   620.54606    -0.70888    -0.40128     0.30165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.24711    10.27643     5.84297    -2.24995    -1.02816    -1.00445
  in kB       3.53159     3.22679     1.83469    -0.70648    -0.32284    -0.31540
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.02 kB
  Total+kin.     5.751       5.169       4.133      -0.634      -0.534      -0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66894807 eV

  energy  without entropy=     -460.42256853  energy(sigma->0) =     -460.54575830
 
 d Force =-0.2740993E-01[-0.461E-01,-0.876E-02]  d Energy =-0.2740988E-01-0.424E-07
 d Force = 0.6396404E-01[ 0.226E-01, 0.105E+00]  d Ewald  = 0.6395767E-01 0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.668948  see above
  kinetic energy EKIN   =        10.241266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.19 K)
  nose potential ES     =       -10.936577
  nose kinetic   EPS    =         0.005094
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359165 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5915
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6406.52 KBytes
  max/ min on nodes  :        802.19        799.41

    ORTHCH:  cpu time    0.1020: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0833: real time    6.4836


--------------------------------------- Iteration   3771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1222
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.5702: real time    1.5704
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7466: real time    1.7884

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2937239E-01  (-0.9589307E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0631034 magnetization 

  free energy =  -0.460639575600E+03  energy without entropy=  -0.460392239516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0837: real time    1.0839
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2723: real time    1.2911

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9776045E-05  (-0.9737196E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0631142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149

  free energy =  -0.460639585376E+03  energy without entropy=  -0.460392252226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    0.9967: real time    0.9969
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1221: real time    1.1403

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.6725713E-07  (-0.1873925E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0631142 magnetization 

  free energy =  -0.460639585443E+03  energy without entropy=  -0.460392249228E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.55346  -628.10790  -627.66989    -2.37825    -0.59708    -1.31385
  Hartree     5.89008     2.55112     5.84068    -0.37209    -0.00633    -0.18980
  E(xc)    -439.65527  -439.59337  -439.57095     0.03382     0.00858    -0.01218
  Local      19.88092    27.51373    20.05667     1.19785    -0.02230     0.21527
  n-local   377.36858   377.36858   377.36858     0.00000     0.00000     0.00000
  augment    17.16407    17.16407    17.16407     0.00000     0.00000     0.00000
  Kinetic   623.16365   621.31506   620.57985    -0.73573    -0.41312     0.30116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.34707    10.29980     5.85751    -2.25439    -1.03024    -0.99940
  in kB       3.56297     3.23413     1.83925    -0.70788    -0.32350    -0.31381
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.02 kB
  Total+kin.     5.770       5.168       4.107      -0.635      -0.544      -0.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63958544 eV

  energy  without entropy=     -460.39224923  energy(sigma->0) =     -460.51591734
 
 d Force =-0.2938802E-01[-0.479E-01,-0.109E-01]  d Energy =-0.2936263E-01-0.254E-04
 d Force = 0.5475077E-01[ 0.138E-01, 0.957E-01]  d Ewald  = 0.5474430E-01 0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2057


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.639585  see above
  kinetic energy EKIN   =        10.152837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.44 K)
  nose potential ES     =       -10.880104
  nose kinetic   EPS    =         0.008230
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358622 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5670
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6407.42 KBytes
  max/ min on nodes  :        803.12        799.92

    ORTHCH:  cpu time    0.1029: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1342: real time    6.5148


--------------------------------------- Iteration   3772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1247
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5925: real time    1.5930
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7685: real time    1.8136

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3075321E-01  (-0.9487445E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632178 magnetization 

  free energy =  -0.460608832163E+03  energy without entropy=  -0.460360454826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0835: real time    1.0839
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2725: real time    1.2997

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1063268E-04  (-0.1056842E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.460608842795E+03  energy without entropy=  -0.460360458861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0746: real time    1.0748
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2033: real time    1.2199

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4650747E-07  (-0.2080900E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0632343 magnetization 

  free energy =  -0.460608842842E+03  energy without entropy=  -0.460360463446E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0651: real time    0.0652
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.52836  -628.10098  -627.74863    -2.35554    -0.54752    -1.28016
  Hartree     5.81651     2.56423     5.81992    -0.37620     0.03490    -0.16143
  E(xc)    -439.66293  -439.60163  -439.57294     0.03429     0.00934    -0.01214
  Local      19.99364    27.46185    20.11093     1.20812    -0.10308     0.15723
  n-local   377.39494   377.39494   377.39494     0.00000     0.00000     0.00000
  augment    17.16504    17.16504    17.16504     0.00000     0.00000     0.00000
  Kinetic   623.16635   621.34646   620.62566    -0.76314    -0.42538     0.29801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.43368    10.31841     5.88343    -2.25246    -1.03174    -0.99849
  in kB       3.59017     3.23998     1.84739    -0.70727    -0.32397    -0.31353
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.01 kB
  Total+kin.     5.782       5.163       4.081      -0.634      -0.552      -0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60884284 eV

  energy  without entropy=     -460.36046345  energy(sigma->0) =     -460.48465314
 
 d Force =-0.3076291E-01[-0.490E-01,-0.125E-01]  d Energy =-0.3074260E-01-0.203E-04
 d Force = 0.4673024E-01[ 0.628E-02, 0.872E-01]  d Ewald  = 0.4672427E-01 0.597E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.608843  see above
  kinetic energy EKIN   =        10.050844
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.27 K)
  nose potential ES     =       -10.811369
  nose kinetic   EPS    =         0.011377
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357991 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5922
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6406.60 KBytes
  max/ min on nodes  :        802.34        800.04

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.2466: real time    6.6599


--------------------------------------- Iteration   3773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5008: real time    1.5010
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6765: real time    1.7129

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3142550E-01  (-0.8868315E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633588 magnetization 

  free energy =  -0.460577417299E+03  energy without entropy=  -0.460327918835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1177
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0594: real time    1.0597
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2707

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6353709E-05  (-0.6318392E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223

  free energy =  -0.460577423653E+03  energy without entropy=  -0.460327927260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9520: real time    0.9523
       DOS:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0755: real time    1.0957

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5979928E-09  (-0.1330859E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633728 magnetization 

  free energy =  -0.460577423653E+03  energy without entropy=  -0.460327925955E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1237: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -624.51746  -628.09116  -627.80944    -2.33051    -0.49640    -1.24932
  Hartree     5.73967     2.58185     5.80416    -0.38106     0.07468    -0.13484
  E(xc)    -439.67057  -439.61189  -439.57714     0.03480     0.01001    -0.01205
  Local      20.11916    27.40125    20.14599     1.22353    -0.18362     0.10259
  n-local   377.41888   377.41888   377.41888     0.00000     0.00000     0.00000
  augment    17.16614    17.16614    17.16614     0.00000     0.00000     0.00000
  Kinetic   623.16224   621.37897   620.68207    -0.79095    -0.43774     0.29270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.50657    10.33255     5.91918    -2.24419    -1.03307    -1.00092
  in kB       3.61306     3.24442     1.85862    -0.70468    -0.32438    -0.31429
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.00 kB
  Total+kin.     5.786       5.154       4.057      -0.631      -0.560      -0.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.57742365 eV

  energy  without entropy=     -460.32792596  energy(sigma->0) =     -460.45267480
 
 d Force =-0.3140862E-01[-0.494E-01,-0.134E-01]  d Energy =-0.3141919E-01 0.106E-04
 d Force = 0.4008714E-01[ 0.190E-03, 0.800E-01]  d Ewald  = 0.4008122E-01 0.592E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2792


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.577424  see above
  kinetic energy EKIN   =         9.938934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.80 K)
  nose potential ES     =       -10.732887
  nose kinetic   EPS    =         0.014108
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357269 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.6570
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6405.04 KBytes
  max/ min on nodes  :        801.84        799.92

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9784: real time    6.5320


--------------------------------------- Iteration   3774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1221
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5624: real time    1.5626
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7384: real time    1.7801

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.3131718E-01  (-0.8919421E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635064 magnetization 

  free energy =  -0.460546106469E+03  energy without entropy=  -0.460295434058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1096
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0705: real time    1.0707
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2482: real time    1.2746

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6746273E-05  (-0.6687194E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

  free energy =  -0.460546113215E+03  energy without entropy=  -0.460295435281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1011: real time    0.1236
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8834: real time    0.8836
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0129: real time    1.0367

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.2777551E-07  (-0.1497636E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635217 magnetization 

  free energy =  -0.460546113188E+03  energy without entropy=  -0.460295439779E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.52129  -628.07881  -627.85293    -2.30375    -0.44434    -1.22117
  Hartree     5.65895     2.60461     5.79224    -0.38652     0.11285    -0.11019
  E(xc)    -439.67785  -439.62308  -439.58374     0.03541     0.01055    -0.01193
  Local      20.25854    27.33163    20.16418     1.24440    -0.26369     0.05178
  n-local   377.44266   377.44266   377.44266     0.00000     0.00000     0.00000
  augment    17.16733    17.16733    17.16733     0.00000     0.00000     0.00000
  Kinetic   623.15062   621.41293   620.74731    -0.81967    -0.45015     0.28557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.56746    10.34578     5.96556    -2.23014    -1.03478    -1.00594
  in kB       3.63218     3.24857     1.87318    -0.70026    -0.32492    -0.31587
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.99 kB
  Total+kin.     5.784       5.142       4.036      -0.627      -0.567      -0.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54611319 eV

  energy  without entropy=     -460.29543978  energy(sigma->0) =     -460.42077648
 
 d Force =-0.3130875E-01[-0.490E-01,-0.136E-01]  d Energy =-0.3131047E-01 0.171E-05
 d Force = 0.3497260E-01[-0.433E-02, 0.743E-01]  d Ewald  = 0.3496718E-01 0.541E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.3942


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.546113  see above
  kinetic energy EKIN   =         9.820942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.13 K)
  nose potential ES     =       -10.647420
  nose kinetic   EPS    =         0.016073
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356518 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6433
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6405.47 KBytes
  max/ min on nodes  :        801.60        800.04

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9917: real time    6.6461


--------------------------------------- Iteration   3775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4807: real time    1.4815
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6573: real time    1.6970

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.3045912E-01  (-0.8486323E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636697 magnetization 

  free energy =  -0.460515654099E+03  energy without entropy=  -0.460263755543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0929: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0622: real time    1.0624
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2760

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3984871E-05  (-0.3926342E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  0.6429

  free energy =  -0.460515658084E+03  energy without entropy=  -0.460263765499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8408: real time    0.8410
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9606: real time    0.9842

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.6269784E-07  (-0.9206592E-07)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0636828 magnetization 

  free energy =  -0.460515658022E+03  energy without entropy=  -0.460263761807E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.54028  -628.06427  -627.87997    -2.27581    -0.39202    -1.19551
  Hartree     5.57511     2.63140     5.78430    -0.39249     0.14919    -0.08775
  E(xc)    -439.68434  -439.63395  -439.59259     0.03613     0.01097    -0.01184
  Local      20.41123    27.25474    20.16647     1.27079    -0.34301     0.00519
  n-local   377.47214   377.47214   377.47214     0.00000     0.00000     0.00000
  augment    17.16859    17.16859    17.16859     0.00000     0.00000     0.00000
  Kinetic   623.13112   621.44768   620.82044    -0.84896    -0.46223     0.27708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.62207    10.36483     6.02787    -2.21035    -1.03710    -1.01281
  in kB       3.64932     3.25455     1.89275    -0.69405    -0.32565    -0.31802
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.98 kB
  Total+kin.     5.779       5.131       4.019      -0.621      -0.574      -0.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51565802 eV

  energy  without entropy=     -460.26376181  energy(sigma->0) =     -460.38970991
 
 d Force =-0.3044702E-01[-0.479E-01,-0.130E-01]  d Energy =-0.3045517E-01 0.814E-05
 d Force = 0.3148386E-01[-0.719E-02, 0.702E-01]  d Ewald  = 0.3147890E-01 0.496E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2768


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.515658  see above
  kinetic energy EKIN   =         9.700751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.40 K)
  nose potential ES     =       -10.557877
  nose kinetic   EPS    =         0.017037
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355746 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5933
    FEWALD:  cpu time    0.0239: real time    0.0244

 real space projection operators:
  total allocation   :       6405.31 KBytes
  max/ min on nodes  :        801.68        799.77

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8505: real time    6.3353


--------------------------------------- Iteration   3776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.4331: real time    1.4334
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6084: real time    1.6487

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.2878377E-01  (-0.8176457E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638328 magnetization 

  free energy =  -0.460486874311E+03  energy without entropy=  -0.460233720516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1159
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0835: real time    1.0838
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2633: real time    1.2939

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3722587E-05  (-0.3636042E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6079
  0.6079

  free energy =  -0.460486878034E+03  energy without entropy=  -0.460233723013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8614: real time    0.8616
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9875: real time    1.0059

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.9493397E-07  (-0.1081154E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0638431 magnetization 

  free energy =  -0.460486877939E+03  energy without entropy=  -0.460233725702E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.57465  -628.04785  -627.89168    -2.24718    -0.34006    -1.17208
  Hartree     5.48771     2.66275     5.77908    -0.39899     0.18354    -0.06753
  E(xc)    -439.68975  -439.64349  -439.60336     0.03700     0.01132    -0.01180
  Local      20.57798    27.17051    20.15540     1.30289    -0.42135    -0.03695
  n-local   377.49967   377.49967   377.49967     0.00000     0.00000     0.00000
  augment    17.16984    17.16984    17.16984     0.00000     0.00000     0.00000
  Kinetic   623.10281   621.48336   620.90004    -0.87917    -0.47393     0.26751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.66211    10.38329     6.09751    -2.18545    -1.04048    -1.02085
  in kB       3.66190     3.26035     1.91461    -0.68623    -0.32671    -0.32055
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.96 kB
  Total+kin.     5.768       5.120       4.006      -0.613      -0.580      -0.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48687794 eV

  energy  without entropy=     -460.23372570  energy(sigma->0) =     -460.36030182
 
 d Force =-0.2879195E-01[-0.459E-01,-0.117E-01]  d Energy =-0.2878008E-01-0.119E-04
 d Force = 0.2966330E-01[-0.838E-02, 0.677E-01]  d Ewald  = 0.2965850E-01 0.481E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2200


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.486878  see above
  kinetic energy EKIN   =         9.582196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.71 K)
  nose potential ES     =       -10.467224
  nose kinetic   EPS    =         0.016901
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355005 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5732
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        801.64        799.53

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.8472: real time    6.2497


--------------------------------------- Iteration   3777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4734: real time    1.4736
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6487: real time    1.6869

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.2639017E-01  (-0.8069087E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0639844 magnetization 

  free energy =  -0.460460487862E+03  energy without entropy=  -0.460206053588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0602: real time    1.0605
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2471: real time    1.2682

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4916004E-05  (-0.4876315E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0639966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254

  free energy =  -0.460460492778E+03  energy without entropy=  -0.460206065507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8233: real time    0.8235
       DOS:  cpu time    0.0023: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.9395: real time    0.9802

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.2284924E-07  (-0.1010059E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0639966 magnetization 

  free energy =  -0.460460492755E+03  energy without entropy=  -0.460206062060E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3340: real time    0.3473
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2943: real time    0.3019
    FORHAR:  cpu time    0.2271: real time    0.2284
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -624.62448  -628.02988  -627.88932    -2.21827    -0.28908    -1.15057
  Hartree     5.39747     2.69736     5.77649    -0.40605     0.21582    -0.04972
  E(xc)    -439.69393  -439.65106  -439.61561     0.03804     0.01162    -0.01185
  Local      20.75828    27.08083    20.13235     1.34068    -0.49850    -0.07436
  n-local   377.52364   377.52364   377.52364     0.00000     0.00000     0.00000
  augment    17.17103    17.17103    17.17103     0.00000     0.00000     0.00000
  Kinetic   623.06527   621.51904   620.98527    -0.90993    -0.48498     0.25731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.68577    10.39947     6.17234    -2.15552    -1.04513    -1.02920
  in kB       3.66933     3.26543     1.93811    -0.67683    -0.32817    -0.32317
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.95 kB
  Total+kin.     5.752       5.108       3.997      -0.604      -0.585      -0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46049276 eV

  energy  without entropy=     -460.20606206  energy(sigma->0) =     -460.33327741
 
 d Force =-0.2639612E-01[-0.432E-01,-0.955E-02]  d Energy =-0.2638518E-01-0.109E-04
 d Force = 0.2949909E-01[-0.793E-02, 0.669E-01]  d Ewald  = 0.2949460E-01 0.450E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.4154


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0270

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.460493  see above
  kinetic energy EKIN   =         9.468876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.19 K)
  nose potential ES     =       -10.378388
  nose kinetic   EPS    =         0.015710
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354295 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.6409
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        801.64        799.38

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.8143: real time    6.6591


--------------------------------------- Iteration   3778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1261
    SETDIJ:  cpu time    0.0261: real time    0.0278
     EDDAV:  cpu time    1.5253: real time    1.5261
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7015: real time    1.7490

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2338764E-01  (-0.8112966E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641310 magnetization 

  free energy =  -0.460437105139E+03  energy without entropy=  -0.460181385410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1101
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0696: real time    1.0698
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2553: real time    1.2770

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6150626E-05  (-0.6116866E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  0.6380

  free energy =  -0.460437111290E+03  energy without entropy=  -0.460181390818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1199
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    0.8768: real time    0.8771
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0055: real time    1.0240

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.1174521E-07  (-0.1270069E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0641452 magnetization 

  free energy =  -0.460437111278E+03  energy without entropy=  -0.460181393203E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2150: real time    0.2151
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.68969  -628.01061  -627.87432    -2.18945    -0.23968    -1.13067
  Hartree     5.30391     2.73575     5.77525    -0.41360     0.24594    -0.03434
  E(xc)    -439.69689  -439.65646  -439.62890     0.03928     0.01187    -0.01196
  Local      20.95282    26.98573    20.09991     1.38405    -0.57432    -0.10694
  n-local   377.55138   377.55138   377.55138     0.00000     0.00000     0.00000
  augment    17.17219    17.17219    17.17219     0.00000     0.00000     0.00000
  Kinetic   623.01778   621.55469   621.07506    -0.94147    -0.49541     0.24678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.70000    10.42119     6.25907    -2.12119    -1.05160    -1.03713
  in kB       3.67380     3.27225     1.96535    -0.66605    -0.33020    -0.32566
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.94 kB
  Total+kin.     5.734       5.098       3.993      -0.594      -0.590      -0.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.43711128 eV

  energy  without entropy=     -460.18139320  energy(sigma->0) =     -460.30925224
 
 d Force =-0.2338459E-01[-0.400E-01,-0.672E-02]  d Energy =-0.2338148E-01-0.312E-05
 d Force = 0.3094648E-01[-0.589E-02, 0.678E-01]  d Ewald  = 0.3094205E-01 0.443E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2625


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.437111  see above
  kinetic energy EKIN   =         9.364010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.93 K)
  nose potential ES     =       -10.294163
  nose kinetic   EPS    =         0.013637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353628 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5920
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.87 KBytes
  max/ min on nodes  :        801.56        799.26

    ORTHCH:  cpu time    0.1026: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9426: real time    6.4178


--------------------------------------- Iteration   3779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1199
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5135: real time    1.5137
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6911: real time    1.7280

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1981220E-01  (-0.7863317E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0642806 magnetization 

  free energy =  -0.460417299088E+03  energy without entropy=  -0.460160291210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1143
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2802

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4502089E-05  (-0.4497284E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0642953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.6585

  free energy =  -0.460417303590E+03  energy without entropy=  -0.460160300539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1128
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8421: real time    0.8424
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9666: real time    0.9845

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4938556E-09  (-0.8024192E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0642953 magnetization 

  free energy =  -0.460417303591E+03  energy without entropy=  -0.460160298287E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0495: real time    0.0495
    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    32.08851    32.08851    32.08851
  Ewald    -624.77007  -627.99027  -627.84821    -2.16101    -0.19240    -1.11200
  Hartree     5.20788     2.77664     5.77539    -0.42140     0.27372    -0.02151
  E(xc)    -439.69873  -439.65985  -439.64272     0.04069     0.01205    -0.01209
  Local      21.16073    26.88720    20.05934     1.43248    -0.64849    -0.13448
  n-local   377.57304   377.57304   377.57304     0.00000     0.00000     0.00000
  augment    17.17339    17.17339    17.17339     0.00000     0.00000     0.00000
  Kinetic   622.96019   621.58929   621.16896    -0.97335    -0.50500     0.23626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.69493    10.43795     6.34771    -2.08260    -1.06011    -1.04382
  in kB       3.67220     3.27751     1.99318    -0.65393    -0.33287    -0.32776
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.93 kB
  Total+kin.     5.712       5.089       3.994      -0.583      -0.595      -0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.41730359 eV

  energy  without entropy=     -460.16029829  energy(sigma->0) =     -460.28880094
 
 d Force =-0.1977767E-01[-0.362E-01,-0.337E-02]  d Energy =-0.1980769E-01 0.300E-04
 d Force = 0.3391896E-01[-0.237E-02, 0.702E-01]  d Ewald  = 0.3391537E-01 0.359E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1443: real time    0.2592


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.417304  see above
  kinetic energy EKIN   =         9.270487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.03 K)
  nose potential ES     =       -10.217138
  nose kinetic   EPS    =         0.010956
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352999 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5921
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        801.56        799.22

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9350: real time    6.3944


--------------------------------------- Iteration   3780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1184
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.4956: real time    1.4958
       DOS:  cpu time    0.0024: real time    9.3500
    CHARGE:  cpu time    0.0574: real time    2.1329
    MIXING:  cpu time    0.0042: real time    1.5363
    --------------------------------------------
      LOOP:  cpu time    1.6691: real time   15.0084

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1557545E-01  (-0.7616008E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0644251 magnetization 

  free energy =  -0.460401728145E+03  energy without entropy=  -0.460143446981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time   25.1172
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0581: real time    1.0584
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2343: real time   25.9218

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4556285E-05  (-0.4500456E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0644330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5420
  0.5420

  free energy =  -0.460401732701E+03  energy without entropy=  -0.460143450445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0927: real time    0.1107
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    0.8738: real time    0.8740
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9946: real time    1.0146

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.4408594E-07  (-0.1137173E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0644330 magnetization 

  free energy =  -0.460401732657E+03  energy without entropy=  -0.460143452760E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3336: real time    0.3339
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.86524  -627.96902  -627.81257    -2.13317    -0.14775    -1.09420
  Hartree     5.10887     2.82064     5.77576    -0.42944     0.29909    -0.01116
  E(xc)    -439.69951  -439.66163  -439.65645     0.04227     0.01214    -0.01220
  Local      21.38254    26.78515    20.01320     1.48569    -0.72081    -0.15703
  n-local   377.59504   377.59504   377.59504     0.00000     0.00000     0.00000
  augment    17.17451    17.17451    17.17451     0.00000     0.00000     0.00000
  Kinetic   622.89167   621.62257   621.26608    -1.00570    -0.51381     0.22597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.67641    10.45577     6.44409    -2.04035    -1.07114    -1.04863
  in kB       3.66639     3.28311     2.02344    -0.64067    -0.33634    -0.32927
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.92 kB
  Total+kin.     5.687       5.082       4.001      -0.571      -0.600      -0.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.40173266 eV

  energy  without entropy=     -460.14345276  energy(sigma->0) =     -460.27259271
 
 d Force =-0.1555697E-01[-0.317E-01, 0.620E-03]  d Energy =-0.1557093E-01 0.140E-04
 d Force = 0.3828251E-01[ 0.249E-02, 0.741E-01]  d Ewald  = 0.3827929E-01 0.322E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1919


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.401733  see above
  kinetic energy EKIN   =         9.190876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.56 K)
  nose potential ES     =       -10.149622
  nose kinetic   EPS    =         0.008005
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352473 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3813: real time    0.5278
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        801.76        798.87

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.8833: real time   44.1705


--------------------------------------- Iteration   3781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1151
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5621: real time    1.5623
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7381: real time    1.7719

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1079607E-01  (-0.7669279E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0645427 magnetization 

  free energy =  -0.460390936635E+03  energy without entropy=  -0.460131402481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1130
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2476: real time    1.2686

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7234000E-05  (-0.7211929E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0645491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6481
  0.6481

  free energy =  -0.460390943869E+03  energy without entropy=  -0.460131413614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1079
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8971: real time    0.8972
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0115: real time    1.0339

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3064133E-07  (-0.1308857E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0645491 magnetization 

  free energy =  -0.460390943900E+03  energy without entropy=  -0.460131411838E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -624.97469  -627.94699  -627.76903    -2.10611    -0.10621    -1.07687
  Hartree     5.00761     2.86674     5.77620    -0.43757     0.32200    -0.00335
  E(xc)    -439.69917  -439.66220  -439.66940     0.04396     0.01208    -0.01227
  Local      21.61733    26.68122    19.96289     1.54308    -0.79104    -0.17448
  n-local   377.60939   377.60939   377.60939     0.00000     0.00000     0.00000
  augment    17.17547    17.17547    17.17547     0.00000     0.00000     0.00000
  Kinetic   622.81215   621.65321   621.36604    -1.03800    -0.52179     0.21617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.63659    10.46534     6.54007    -1.99464    -1.08496    -1.05080
  in kB       3.65388     3.28611     2.05358    -0.62632    -0.34068    -0.32995
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.92 kB
  Total+kin.     5.658       5.075       4.012      -0.558      -0.605      -0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39094390 eV

  energy  without entropy=     -460.13141184  energy(sigma->0) =     -460.26117787
 
 d Force =-0.1078784E-01[-0.268E-01, 0.517E-02]  d Energy =-0.1078876E-01 0.914E-06
 d Force = 0.4387494E-01[ 0.850E-02, 0.792E-01]  d Ewald  = 0.4387194E-01 0.300E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1969


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.390944  see above
  kinetic energy EKIN   =         9.127318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.58 K)
  nose potential ES     =       -10.093578
  nose kinetic   EPS    =         0.005144
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352060 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3814: real time    0.7054
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6403.09 KBytes
  max/ min on nodes  :        802.03        798.12

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9904: real time    6.4836


--------------------------------------- Iteration   3782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1139
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5710: real time    1.5712
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7479: real time    1.7806

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.5636766E-02  (-0.7390110E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646354 magnetization 

  free energy =  -0.460385307104E+03  energy without entropy=  -0.460124556225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1107
    SETDIJ:  cpu time    0.0266: real time    0.0270
     EDDAV:  cpu time    1.0479: real time    1.0481
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2287: real time    1.2525

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7390101E-05  (-0.7348220E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6287
  0.6287

  free energy =  -0.460385314494E+03  energy without entropy=  -0.460124563939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1155
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9238: real time    0.9242
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0481: real time    1.0678

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5231868E-08  (-0.1374529E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646445 magnetization 

  free energy =  -0.460385314499E+03  energy without entropy=  -0.460124565619E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.09781  -627.92422  -627.71919    -2.07992    -0.06818    -1.05963
  Hartree     4.90377     2.91541     5.77580    -0.44584     0.34236     0.00190
  E(xc)    -439.69762  -439.66194  -439.68087     0.04575     0.01184    -0.01230
  Local      21.86526    26.57533    19.91066     1.60427    -0.85887    -0.18676
  n-local   377.62223   377.62223   377.62223     0.00000     0.00000     0.00000
  augment    17.17627    17.17627    17.17627     0.00000     0.00000     0.00000
  Kinetic   622.72110   621.68106   621.46829    -1.07033    -0.52911     0.20704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.58170    10.47265     6.64169    -1.94607    -1.10196    -1.04975
  in kB       3.63665     3.28841     2.08549    -0.61107    -0.34602    -0.32962
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.91 kB
  Total+kin.     5.628       5.070       4.030      -0.544      -0.610      -0.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.38531450 eV

  energy  without entropy=     -460.12456562  energy(sigma->0) =     -460.25494006
 
 d Force =-0.5616596E-02[-0.215E-01, 0.102E-01]  d Energy =-0.5629401E-02 0.128E-04
 d Force = 0.5052530E-01[ 0.155E-01, 0.855E-01]  d Ewald  = 0.5052294E-01 0.236E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1942


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.385314  see above
  kinetic energy EKIN   =         9.081437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.16 K)
  nose potential ES     =       -10.050575
  nose kinetic   EPS    =         0.002705
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351747 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3821: real time    1.0792
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6402.27 KBytes
  max/ min on nodes  :        802.11        798.24

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0164: real time    6.8797


--------------------------------------- Iteration   3783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6005: real time    1.6007
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7765: real time    1.8147

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1349560E-03  (-0.7463738E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0647112 magnetization 

  free energy =  -0.460385179538E+03  energy without entropy=  -0.460123253790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1076
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0730: real time    1.0736
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2610: real time    1.2728

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1077238E-04  (-0.1078828E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0647156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.460385190310E+03  energy without entropy=  -0.460123269645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1246
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0739: real time    1.0744
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.2006: real time    1.2282

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1211897E-06  (-0.1822930E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0647156 magnetization 

  free energy =  -0.460385190431E+03  energy without entropy=  -0.460123267079E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.23385  -627.90072  -627.66466    -2.05463    -0.03405    -1.04209
  Hartree     4.79819     2.96554     5.77457    -0.45404     0.36013     0.00448
  E(xc)    -439.69477  -439.66113  -439.69039     0.04759     0.01143    -0.01233
  Local      22.12504    26.46905    19.85770     1.66833    -0.92400    -0.19373
  n-local   377.62885   377.62885   377.62885     0.00000     0.00000     0.00000
  augment    17.17688    17.17688    17.17688     0.00000     0.00000     0.00000
  Kinetic   622.61856   621.70499   621.57260    -1.10197    -0.53587     0.19880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.50740    10.47196     6.74406    -1.89473    -1.12237    -1.04487
  in kB       3.61332     3.28819     2.11763    -0.59494    -0.35242    -0.32809
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.90 kB
  Total+kin.     5.594       5.067       4.053      -0.530      -0.616      -0.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.38519043 eV

  energy  without entropy=     -460.12326708  energy(sigma->0) =     -460.25422876
 
 d Force =-0.1371872E-03[-0.159E-01, 0.156E-01]  d Energy =-0.1240677E-03-0.131E-04
 d Force = 0.5802503E-01[ 0.233E-01, 0.928E-01]  d Ewald  = 0.5802318E-01 0.185E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2035


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.385190  see above
  kinetic energy EKIN   =         9.054396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.32 K)
  nose potential ES     =       -10.021747
  nose kinetic   EPS    =         0.000961
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351580 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.7540
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        802.70        797.85

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.2339: real time    6.7928


--------------------------------------- Iteration   3784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5748: real time    1.5751
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7508: real time    1.7893

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.5584774E-02  (-0.6303053E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647580 magnetization 

  free energy =  -0.460390775084E+03  energy without entropy=  -0.460127730390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0595: real time    1.0598
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6864886E-05  (-0.6850531E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6422
  0.6422

  free energy =  -0.460390781949E+03  energy without entropy=  -0.460127736511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8596: real time    0.8598
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9781: real time    1.0025

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1536046E-07  (-0.1303692E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647579 magnetization 

  free energy =  -0.460390781964E+03  energy without entropy=  -0.460127737752E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2272: real time    0.2277
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.38197  -627.87645  -627.60696    -2.03024    -0.00412    -1.02389
  Hartree     4.69038     3.01786     5.77137    -0.46205     0.37526     0.00454
  E(xc)    -439.69049  -439.65981  -439.69765     0.04944     0.01088    -0.01236
  Local      22.39676    26.36176    19.80649     1.73446    -0.98603    -0.19556
  n-local   377.63077   377.63077   377.63077     0.00000     0.00000     0.00000
  augment    17.17725    17.17725    17.17725     0.00000     0.00000     0.00000
  Kinetic   622.50407   621.72492   621.67844    -1.13268    -0.54232     0.19155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.41529    10.46480     6.84822    -1.84107    -1.14632    -1.03572
  in kB       3.58439     3.28594     2.15034    -0.57809    -0.35995    -0.32521
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.90 kB
  Total+kin.     5.559       5.064       4.081      -0.515      -0.622      -0.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.39078196 eV

  energy  without entropy=     -460.12773775  energy(sigma->0) =     -460.25925986
 
 d Force = 0.5600456E-02[-0.101E-01, 0.213E-01]  d Energy = 0.5591533E-02 0.892E-05
 d Force = 0.6614742E-01[ 0.316E-01, 0.101E+00]  d Ewald  = 0.6614657E-01 0.853E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.390782  see above
  kinetic energy EKIN   =         9.046936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.08 K)
  nose potential ES     =       -10.007760
  nose kinetic   EPS    =         0.000088
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351518 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3808: real time    0.7379
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        801.80        798.01

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9716: real time    6.4984


--------------------------------------- Iteration   3785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1243
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5906: real time    1.5909
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7665: real time    1.8102

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1143757E-01  (-0.6186378E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647656 magnetization 

  free energy =  -0.460402219521E+03  energy without entropy=  -0.460138111867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0503: real time    1.0505
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2404: real time    1.2595

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5858609E-05  (-0.5854126E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939

  free energy =  -0.460402225379E+03  energy without entropy=  -0.460138123809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1087
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    0.8752: real time    0.8754
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9915: real time    1.0145

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.8897132E-08  (-0.1030142E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647633 magnetization 

  free energy =  -0.460402225388E+03  energy without entropy=  -0.460138121064E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.54122  -627.85126  -627.54754    -2.00666     0.02133    -1.00466
  Hartree     4.58151     3.07119     5.76644    -0.46986     0.38766     0.00215
  E(xc)    -439.68472  -439.65772  -439.70258     0.05126     0.01029    -0.01240
  Local      22.67853    26.25480    19.75786     1.80195    -1.04448    -0.19237
  n-local   377.62140   377.62140   377.62140     0.00000     0.00000     0.00000
  augment    17.17732    17.17732    17.17732     0.00000     0.00000     0.00000
  Kinetic   622.37823   621.73994   621.78558    -1.16192    -0.54854     0.18547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.29955    10.44418     6.94698    -1.78523    -1.17374    -1.02182
  in kB       3.54805     3.27947     2.18135    -0.56056    -0.36855    -0.32085
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.90 kB
  Total+kin.     5.519       5.062       4.113      -0.499      -0.628      -0.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.40222539 eV

  energy  without entropy=     -460.13812106  energy(sigma->0) =     -460.27017323
 
 d Force = 0.1142761E-01[-0.423E-02, 0.271E-01]  d Energy = 0.1144342E-01-0.158E-04
 d Force = 0.7464024E-01[ 0.401E-01, 0.109E+00]  d Ewald  = 0.7464032E-01-0.798E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1988


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.402225  see above
  kinetic energy EKIN   =         9.059268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.47 K)
  nose potential ES     =       -10.008798
  nose kinetic   EPS    =         0.000148
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351607 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.7540
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.88 KBytes
  max/ min on nodes  :        801.37        798.09

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.9929: real time    6.5472


--------------------------------------- Iteration   3786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.2965: real time    1.2968
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.4721: real time    1.5092

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1726901E-01  (-0.5570048E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647371 magnetization 

  free energy =  -0.460419494385E+03  energy without entropy=  -0.460154400013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1189
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0818: real time    1.0822
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2717: real time    1.2944

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2499168E-05  (-0.2444320E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  0.6885

  free energy =  -0.460419496884E+03  energy without entropy=  -0.460154403989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1126
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8301: real time    0.8303
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9581: real time    0.9714

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.6128130E-07  (-0.7542985E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0647322 magnetization 

  free energy =  -0.460419496823E+03  energy without entropy=  -0.460154405087E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3342: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.71053  -627.82499  -627.48774    -1.98379     0.04210    -0.98411
  Hartree     4.47092     3.12635     5.75904    -0.47732     0.39728    -0.00284
  E(xc)    -439.67742  -439.65439  -439.70526     0.05303     0.00970    -0.01242
  Local      22.97036    26.14727    19.71374     1.86996    -1.09885    -0.18397
  n-local   377.60856   377.60856   377.60856     0.00000     0.00000     0.00000
  augment    17.17708    17.17708    17.17708     0.00000     0.00000     0.00000
  Kinetic   622.24095   621.75000   621.89353    -1.18948    -0.55484     0.18068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.16842    10.41838     7.04744    -1.72760    -1.20462    -1.00267
  in kB       3.50688     3.27137     2.21289    -0.54246    -0.37825    -0.31484
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.90 kB
  Total+kin.     5.479       5.062       4.150      -0.483      -0.635      -0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.41949682 eV

  energy  without entropy=     -460.15440509  energy(sigma->0) =     -460.28695096
 
 d Force = 0.1724131E-01[ 0.158E-02, 0.329E-01]  d Energy = 0.1727144E-01-0.301E-04
 d Force = 0.8324260E-01[ 0.487E-01, 0.118E+00]  d Ewald  = 0.8324384E-01-0.124E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.419497  see above
  kinetic energy EKIN   =         9.091135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.46 K)
  nose potential ES     =       -10.024558
  nose kinetic   EPS    =         0.001083
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351836 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.7583
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.77 KBytes
  max/ min on nodes  :        801.33        797.27

    ORTHCH:  cpu time    0.1025: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.6865: real time    6.2289


--------------------------------------- Iteration   3787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.1867: real time    1.1870
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3628: real time    1.4003

 eigenvalue-minimisations  :   628
 total energy-change (2. order) :-0.2290608E-01  (-0.5589687E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646778 magnetization 

  free energy =  -0.460442402967E+03  energy without entropy=  -0.460176398725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1144
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0925: real time    1.0926
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2801: real time    1.2995

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2424024E-05  (-0.2388475E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245

  free energy =  -0.460442405391E+03  energy without entropy=  -0.460176405039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1131
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8280: real time    0.8283
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9547: real time    0.9696

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.3900232E-07  (-0.6095583E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0646718 magnetization 

  free energy =  -0.460442405352E+03  energy without entropy=  -0.460176403111E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.88878  -627.79739  -627.42879    -1.96147     0.05802    -0.96193
  Hartree     4.36005     3.18235     5.74924    -0.48437     0.40403    -0.01039
  E(xc)    -439.66868  -439.64941  -439.70583     0.05478     0.00910    -0.01243
  Local      23.26994    26.04011    19.67502     1.93749    -1.14843    -0.17045
  n-local   377.59722   377.59722   377.59722     0.00000     0.00000     0.00000
  augment    17.17660    17.17660    17.17660     0.00000     0.00000     0.00000
  Kinetic   622.09297   621.75440   622.00239    -1.21437    -0.56160     0.17730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.02784    10.39240     7.15437    -1.66794    -1.23888    -0.97789
  in kB       3.46274     3.26321     2.24647    -0.52373    -0.38901    -0.30706
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.90 kB
  Total+kin.     5.439       5.065       4.194      -0.466      -0.643      -0.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44240535 eV

  energy  without entropy=     -460.17640311  energy(sigma->0) =     -460.30940423
 
 d Force = 0.2292065E-01[ 0.716E-02, 0.387E-01]  d Energy = 0.2290853E-01 0.121E-04
 d Force = 0.9170027E-01[ 0.570E-01, 0.126E+00]  d Ewald  = 0.9170238E-01-0.212E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1944


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.442405  see above
  kinetic energy EKIN   =         9.141789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.03 K)
  nose potential ES     =       -10.054252
  nose kinetic   EPS    =         0.002724
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352145 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3811: real time    0.7300
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.03 KBytes
  max/ min on nodes  :        801.48        797.03

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.5795: real time    6.0897


--------------------------------------- Iteration   3788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3903: real time    1.3905
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5666: real time    1.6017

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2829921E-01  (-0.5990530E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645955 magnetization 

  free energy =  -0.460470704600E+03  energy without entropy=  -0.460203877523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0723: real time    1.0726
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2793

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3398426E-05  (-0.3379799E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117

  free energy =  -0.460470707998E+03  energy without entropy=  -0.460203880815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8408: real time    0.8409
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9529: real time    0.9811

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.1738681E-07  (-0.7257679E-07)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0645854 magnetization 

  free energy =  -0.460470707981E+03  energy without entropy=  -0.460203882168E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0644
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.07477  -627.76816  -627.37177    -1.93949     0.06901    -0.93787
  Hartree     4.24819     3.24005     5.73650    -0.49084     0.40790    -0.02044
  E(xc)    -439.65870  -439.64262  -439.70440     0.05655     0.00850    -0.01243
  Local      23.57716    25.93225    19.64317     2.00361    -1.19267    -0.15188
  n-local   377.57659   377.57659   377.57659     0.00000     0.00000     0.00000
  augment    17.17591    17.17591    17.17591     0.00000     0.00000     0.00000
  Kinetic   621.93474   621.75310   622.11189    -1.23638    -0.56920     0.17536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.86763    10.35563     7.25639    -1.60655    -1.27645    -0.94726
  in kB       3.41243     3.25166     2.27850    -0.50446    -0.40080    -0.29744
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.90 kB
  Total+kin.     5.396       5.069       4.240      -0.449      -0.651      -0.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47070798 eV

  energy  without entropy=     -460.20388217  energy(sigma->0) =     -460.33729507
 
 d Force = 0.2830769E-01[ 0.124E-01, 0.442E-01]  d Energy = 0.2830263E-01 0.506E-05
 d Force = 0.9974131E-01[ 0.648E-01, 0.135E+00]  d Ewald  = 0.9974491E-01-0.360E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.470708  see above
  kinetic energy EKIN   =         9.209959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.15 K)
  nose potential ES     =       -10.096631
  nose kinetic   EPS    =         0.004808
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352572 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5599
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6397.89 KBytes
  max/ min on nodes  :        801.56        797.50

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.7649: real time    6.1204


--------------------------------------- Iteration   3789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.3164: real time    1.3166
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4923: real time    1.5307

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.3336996E-01  (-0.6220925E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0644881 magnetization 

  free energy =  -0.460504077962E+03  energy without entropy=  -0.460236519997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0684: real time    1.0686
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2594: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2638220E-05  (-0.2643538E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0644722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994

  free energy =  -0.460504080600E+03  energy without entropy=  -0.460236525001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1119
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8177: real time    0.8179
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9415: real time    0.9580

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.4633421E-08  (-0.5187572E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0644722 magnetization 

  free energy =  -0.460504080605E+03  energy without entropy=  -0.460236523982E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3342: real time    0.3344
    STRESS:  cpu time    0.1247: real time    0.1248
    FORCOR:  cpu time    0.2944: real time    0.2948
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.26724  -627.73696  -627.31763    -1.91761     0.07503    -0.91175
  Hartree     4.13688     3.29863     5.72092    -0.49673     0.40881    -0.03300
  E(xc)    -439.64777  -439.63412  -439.70102     0.05834     0.00787    -0.01249
  Local      23.88935    25.82436    19.61874     2.06748    -1.23078    -0.12827
  n-local   377.55427   377.55427   377.55427     0.00000     0.00000     0.00000
  augment    17.17500    17.17500    17.17500     0.00000     0.00000     0.00000
  Kinetic   621.76724   621.74552   622.22213    -1.25469    -0.57802     0.17498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.69624    10.31521     7.36092    -1.54322    -1.31709    -0.91054
  in kB       3.35861     3.23897     2.31132    -0.48457    -0.41357    -0.28591
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.91 kB
  Total+kin.     5.352       5.076       4.292      -0.430      -0.660      -0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50408060 eV

  energy  without entropy=     -460.23652398  energy(sigma->0) =     -460.37030229
 
 d Force = 0.3338026E-01[ 0.174E-01, 0.494E-01]  d Energy = 0.3337262E-01 0.764E-05
 d Force = 0.1071113E+00[ 0.719E-01, 0.142E+00]  d Ewald  = 0.1071164E+00-0.507E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1955


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.504081  see above
  kinetic energy EKIN   =         9.293974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.76 K)
  nose potential ES     =       -10.150011
  nose kinetic   EPS    =         0.007019
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353099 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3748: real time    0.5534
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6399.38 KBytes
  max/ min on nodes  :        802.11        797.50

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.6672: real time    6.0140


--------------------------------------- Iteration   3790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1737: real time    1.1740
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.3496: real time    1.3868

 eigenvalue-minimisations  :   620
 total energy-change (2. order) :-0.3803573E-01  (-0.6188542E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0643476 magnetization 

  free energy =  -0.460542116332E+03  energy without entropy=  -0.460273926503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1119
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1034: real time    1.1037
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2896: real time    1.3087

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.2194539E-05  (-0.2157971E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0643286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  0.6380

  free energy =  -0.460542118526E+03  energy without entropy=  -0.460273929122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8256: real time    0.8258
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9471: real time    0.9638

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2672550E-07  (-0.5900755E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0643286 magnetization 

  free energy =  -0.460542118499E+03  energy without entropy=  -0.460273930142E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3339: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2935: real time    0.2939
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.46484  -627.70340  -627.26714    -1.89555     0.07610    -0.88343
  Hartree     4.02551     3.35882     5.70219    -0.50197     0.40673    -0.04805
  E(xc)    -439.63613  -439.62428  -439.69562     0.06011     0.00723    -0.01263
  Local      24.20593    25.71544    19.60268     2.12828    -1.26206    -0.09971
  n-local   377.52802   377.52802   377.52802     0.00000     0.00000     0.00000
  augment    17.17383    17.17383    17.17383     0.00000     0.00000     0.00000
  Kinetic   621.59113   621.73151   622.33305    -1.26909    -0.58851     0.17626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.51197    10.26845     7.46552    -1.47822    -1.36050    -0.86756
  in kB       3.30075     3.22429     2.34417    -0.46416    -0.42720    -0.27241
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.91 kB
  Total+kin.     5.307       5.084       4.347      -0.412      -0.669      -0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54211850 eV

  energy  without entropy=     -460.27393014  energy(sigma->0) =     -460.40802432
 
 d Force = 0.3801218E-01[ 0.218E-01, 0.542E-01]  d Energy = 0.3803789E-01-0.257E-04
 d Force = 0.1135462E+00[ 0.779E-01, 0.149E+00]  d Ewald  = 0.1135525E+00-0.635E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2026


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.542118  see above
  kinetic energy EKIN   =         9.391672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.79 K)
  nose potential ES     =       -10.212320
  nose kinetic   EPS    =         0.009019
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353747 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3745: real time    0.5684
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6398.05 KBytes
  max/ min on nodes  :        802.23        797.11

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.5658: real time    5.9283


--------------------------------------- Iteration   3791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4191: real time    1.4195
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5952: real time    1.6319

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.4205429E-01  (-0.6512967E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0641838 magnetization 

  free energy =  -0.460584172812E+03  energy without entropy=  -0.460315453834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1218
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0584: real time    1.0587
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2750

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3321740E-05  (-0.3307510E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0641657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946

  free energy =  -0.460584176133E+03  energy without entropy=  -0.460315460067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8395: real time    0.8397
       DOS:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9653: real time    0.9843

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1529088E-07  (-0.6193042E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0641657 magnetization 

  free energy =  -0.460584176149E+03  energy without entropy=  -0.460315458824E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.66619  -627.66707  -627.22091    -1.87300     0.07233    -0.85282
  Hartree     3.91575     3.42005     5.68050    -0.50660     0.40162    -0.06556
  E(xc)    -439.62399  -439.61361  -439.68809     0.06173     0.00662    -0.01285
  Local      24.52383    25.60584    19.59526     2.18534    -1.28573    -0.06630
  n-local   377.48937   377.48937   377.48937     0.00000     0.00000     0.00000
  augment    17.17251    17.17251    17.17251     0.00000     0.00000     0.00000
  Kinetic   621.40785   621.71079   622.44490    -1.27885    -0.60110     0.17926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.30762    10.20638     7.56204    -1.41138    -1.40626    -0.81827
  in kB       3.23659     3.20480     2.37448    -0.44317    -0.44157    -0.25694
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.92 kB
  Total+kin.     5.258       5.090       4.402      -0.392      -0.678      -0.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58417615 eV

  energy  without entropy=     -460.31545882  energy(sigma->0) =     -460.44981749
 
 d Force = 0.4206898E-01[ 0.256E-01, 0.585E-01]  d Energy = 0.4205765E-01 0.113E-04
 d Force = 0.1187975E+00[ 0.827E-01, 0.155E+00]  d Ewald  = 0.1188053E+00-0.781E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.584176  see above
  kinetic energy EKIN   =         9.500391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.17 K)
  nose potential ES     =       -10.281146
  nose kinetic   EPS    =         0.010501
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354431 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5862
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6394.65 KBytes
  max/ min on nodes  :        800.78        797.62

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.8042: real time    6.1815


--------------------------------------- Iteration   3792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.3809: real time    1.3811
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.5567: real time    1.5931

 eigenvalue-minimisations  :   764
 total energy-change (2. order) :-0.4551713E-01  (-0.7413116E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0640022 magnetization 

  free energy =  -0.460629693268E+03  energy without entropy=  -0.460360552514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1118
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2775

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3086871E-05  (-0.3062260E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0639795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.460629696355E+03  energy without entropy=  -0.460360555877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1062: real time    0.1242
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8161: real time    0.8164
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9505: real time    0.9691

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2161869E-08  (-0.6849592E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0639795 magnetization 

  free energy =  -0.460629696353E+03  energy without entropy=  -0.460360556550E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1233: real time    0.1233
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0810: real time    0.0810
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.86988  -627.62756  -627.17937    -1.84961     0.06391    -0.81993
  Hartree     3.80695     3.48304     5.65570    -0.51058     0.39345    -0.08553
  E(xc)    -439.61146  -439.60263  -439.67851     0.06311     0.00608    -0.01317
  Local      24.84226    25.49440    19.59709     2.23797    -1.30110    -0.02805
  n-local   377.44082   377.44082   377.44082     0.00000     0.00000     0.00000
  augment    17.17100    17.17100    17.17100     0.00000     0.00000     0.00000
  Kinetic   621.21845   621.68344   622.55747    -1.28377    -0.61626     0.18403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08664    10.13100     7.65270    -1.34289    -1.45393    -0.76265
  in kB       3.16720     3.18113     2.40294    -0.42167    -0.45653    -0.23947
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.92 kB
  Total+kin.     5.205       5.094       4.457      -0.372      -0.688      -0.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62969635 eV

  energy  without entropy=     -460.36055655  energy(sigma->0) =     -460.49512645
 
 d Force = 0.4550297E-01[ 0.288E-01, 0.622E-01]  d Energy = 0.4552020E-01-0.172E-04
 d Force = 0.1226268E+00[ 0.860E-01, 0.159E+00]  d Ewald  = 0.1226362E+00-0.941E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2128


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.629696  see above
  kinetic energy EKIN   =         9.617083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.80 K)
  nose potential ES     =       -10.353806
  nose kinetic   EPS    =         0.011226
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355194 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3815: real time    0.5916
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6393.28 KBytes
  max/ min on nodes  :        800.66        797.15

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.8219: real time    6.2220


--------------------------------------- Iteration   3793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1213
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.3636: real time    1.3639
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5394: real time    1.5812

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.4826784E-01  (-0.9280060E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637950 magnetization 

  free energy =  -0.460677964200E+03  energy without entropy=  -0.460408508134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1125
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0730: real time    1.0736
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2601: real time    1.2796

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.2990733E-05  (-0.2988782E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.460677967190E+03  energy without entropy=  -0.460408513275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8416: real time    0.8419
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9700: real time    0.9866

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1810940E-07  (-0.5741427E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0637689 magnetization 

  free energy =  -0.460677967209E+03  energy without entropy=  -0.460408512345E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.07447  -627.58446  -627.14274    -1.82502     0.05107    -0.78480
  Hartree     3.70098     3.54722     5.62803    -0.51388     0.38224    -0.10789
  E(xc)    -439.59839  -439.59172  -439.66718     0.06416     0.00568    -0.01358
  Local      25.15765    25.38124    19.60825     2.28544    -1.30740     0.01487
  n-local   377.39292   377.39292   377.39292     0.00000     0.00000     0.00000
  augment    17.16930    17.16930    17.16930     0.00000     0.00000     0.00000
  Kinetic   621.02464   621.64939   622.67064    -1.28318    -0.63442     0.19062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.86114    10.05240     7.74773    -1.27247    -1.50284    -0.70078
  in kB       3.09639     3.15645     2.43278    -0.39955    -0.47189    -0.22004
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.92 kB
  Total+kin.     5.152       5.099       4.515      -0.350      -0.698      -0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67796721 eV

  energy  without entropy=     -460.40851234  energy(sigma->0) =     -460.54323978
 
 d Force = 0.4826655E-01[ 0.314E-01, 0.652E-01]  d Energy = 0.4827086E-01-0.430E-05
 d Force = 0.1248400E+00[ 0.876E-01, 0.162E+00]  d Ewald  = 0.1248509E+00-0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.677967  see above
  kinetic energy EKIN   =         9.738350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.57 K)
  nose potential ES     =       -10.427421
  nose kinetic   EPS    =         0.011062
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355977 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3806: real time    0.5983
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6393.83 KBytes
  max/ min on nodes  :        800.98        797.42

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.7523: real time    6.1593


--------------------------------------- Iteration   3794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1302
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.3301: real time    1.3304
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.5060: real time    1.5559

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.5028087E-01  (-0.9148062E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635578 magnetization 

  free energy =  -0.460728248064E+03  energy without entropy=  -0.460458586960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0838: real time    1.0840
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2752: real time    1.2933

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.2954737E-05  (-0.2924209E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6041

  free energy =  -0.460728251018E+03  energy without entropy=  -0.460458589723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1145
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8069: real time    0.8071
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9234: real time    0.9489

 eigenvalue-minimisations  :   360
 total energy-change (2. order) : 0.4143203E-08  (-0.6517650E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0635313 magnetization 

  free energy =  -0.460728251014E+03  energy without entropy=  -0.460458590756E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.2171: real time    0.2170
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.27852  -627.53735  -627.11108    -1.79882     0.03414    -0.74758
  Hartree     3.59712     3.61343     5.59757    -0.51651     0.36797    -0.13265
  E(xc)    -439.58445  -439.58096  -439.65472     0.06487     0.00543    -0.01407
  Local      25.46909    25.26494    19.62903     2.32726    -1.30390     0.06240
  n-local   377.34654   377.34654   377.34654     0.00000     0.00000     0.00000
  augment    17.16740    17.16740    17.16740     0.00000     0.00000     0.00000
  Kinetic   620.82798   621.60901   622.78393    -1.27690    -0.65603     0.19904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63367     9.97151     7.84718    -1.20010    -1.55240    -0.63285
  in kB       3.02497     3.13105     2.46401    -0.37683    -0.48745    -0.19872
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.93 kB
  Total+kin.     5.098       5.104       4.575      -0.328      -0.708      -0.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72825101 eV

  energy  without entropy=     -460.45859076  energy(sigma->0) =     -460.59342089
 
 d Force = 0.5029258E-01[ 0.331E-01, 0.674E-01]  d Energy = 0.5028381E-01 0.878E-05
 d Force = 0.1252644E+00[ 0.874E-01, 0.163E+00]  d Ewald  = 0.1252767E+00-0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1964


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.728251  see above
  kinetic energy EKIN   =         9.860485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.36 K)
  nose potential ES     =       -10.498999
  nose kinetic   EPS    =         0.010010
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356755 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5645
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        800.98        797.85

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.6913: real time    6.0617


--------------------------------------- Iteration   3795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1179
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.2914: real time    1.2916
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.4674: real time    1.5058

 eigenvalue-minimisations  :   700
 total energy-change (2. order) :-0.5144863E-01  (-0.9150703E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632962 magnetization 

  free energy =  -0.460779699648E+03  energy without entropy=  -0.460509942166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1133
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0711: real time    1.0713
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2547: real time    1.2779

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3107741E-05  (-0.3097013E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711

  free energy =  -0.460779702756E+03  energy without entropy=  -0.460509946639E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8437: real time    0.8439
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9566: real time    0.9842

 eigenvalue-minimisations  :   388
 total energy-change (2. order) :-0.2473962E-07  (-0.6107528E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632713 magnetization 

  free energy =  -0.460779702781E+03  energy without entropy=  -0.460509946093E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48061  -627.48588  -627.08425    -1.77063     0.01349    -0.70851
  Hartree     3.49725     3.68115     5.56463    -0.51853     0.35067    -0.15975
  E(xc)    -439.56914  -439.57013  -439.64202     0.06525     0.00535    -0.01460
  Local      25.77287    25.14532    19.65934     2.36294    -1.28994     0.11444
  n-local   377.30170   377.30170   377.30170     0.00000     0.00000     0.00000
  augment    17.16532    17.16532    17.16532     0.00000     0.00000     0.00000
  Kinetic   620.63039   621.56280   622.89697    -1.26444    -0.68144     0.20936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40628     9.88879     7.95021    -1.12541    -1.60187    -0.55907
  in kB       2.95357     3.10507     2.49636    -0.35338    -0.50299    -0.17555
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.93 kB
  Total+kin.     5.044       5.109       4.635      -0.305      -0.717      -0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.77970278 eV

  energy  without entropy=     -460.50994609  energy(sigma->0) =     -460.64482444
 
 d Force = 0.5142314E-01[ 0.339E-01, 0.689E-01]  d Energy = 0.5145177E-01-0.286E-04
 d Force = 0.1237840E+00[ 0.853E-01, 0.162E+00]  d Ewald  = 0.1237974E+00-0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2037


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.779703  see above
  kinetic energy EKIN   =         9.979464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.06 K)
  nose potential ES     =       -10.565527
  nose kinetic   EPS    =         0.008210
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357555 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5641
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6397.81 KBytes
  max/ min on nodes  :        801.29        798.16

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.6627: real time    6.0366


--------------------------------------- Iteration   3796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1202
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5132: real time    1.5135
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6892: real time    1.7287

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.5166106E-01  (-0.9833942E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0630265 magnetization 

  free energy =  -0.460831363820E+03  energy without entropy=  -0.460561619172E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0702: real time    1.0703
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2825

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4537303E-05  (-0.4497265E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0630058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6214
  0.6214

  free energy =  -0.460831368357E+03  energy without entropy=  -0.460561622546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8578: real time    0.8582
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9844: real time    0.9977

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.2601382E-07  (-0.9131852E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0630058 magnetization 

  free energy =  -0.460831368383E+03  energy without entropy=  -0.460561623841E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.67939  -627.42971  -627.06197    -1.74005    -0.01044    -0.66789
  Hartree     3.40060     3.75125     5.52945    -0.51999     0.33043    -0.18914
  E(xc)    -439.55210  -439.55889  -439.63011     0.06531     0.00543    -0.01519
  Local      26.06818    25.02079    19.69912     2.39218    -1.26493     0.17086
  n-local   377.25151   377.25151   377.25151     0.00000     0.00000     0.00000
  augment    17.16320    17.16320    17.16320     0.00000     0.00000     0.00000
  Kinetic   620.43359   621.51171   623.00949    -1.24572    -0.71105     0.22158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.17410     9.79836     8.04920    -1.04828    -1.65056    -0.47977
  in kB       2.88066     3.07668     2.52744    -0.32916    -0.51827    -0.15065
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.93 kB
  Total+kin.     4.987       5.111       4.693      -0.281      -0.727      -0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83136838 eV

  energy  without entropy=     -460.56162384  energy(sigma->0) =     -460.69649611
 
 d Force = 0.5166045E-01[ 0.339E-01, 0.694E-01]  d Energy = 0.5166560E-01-0.515E-05
 d Force = 0.1203186E+00[ 0.812E-01, 0.159E+00]  d Ewald  = 0.1203330E+00-0.145E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.831368  see above
  kinetic energy EKIN   =        10.091210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.53 K)
  nose potential ES     =       -10.624068
  nose kinetic   EPS    =         0.005936
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358291 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3814: real time    0.5864
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        801.48        798.40

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    5.9203: real time    6.2985


--------------------------------------- Iteration   3797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.3766: real time    1.3767
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.5522: real time    1.5895

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.5108050E-01  (-0.1086714E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627581 magnetization 

  free energy =  -0.460882448862E+03  energy without entropy=  -0.460612822495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1155
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0715: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2817

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3188008E-05  (-0.3182632E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999

  free energy =  -0.460882452050E+03  energy without entropy=  -0.460612826875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1110
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.8299: real time    0.8302
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9701

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1807302E-07  (-0.6161691E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0627326 magnetization 

  free energy =  -0.460882452068E+03  energy without entropy=  -0.460612826090E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3339: real time    0.3341
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.87354  -627.36861  -627.04379    -1.70671    -0.03714    -0.62611
  Hartree     3.30935     3.82302     5.49217    -0.52098     0.30728    -0.22080
  E(xc)    -439.53332  -439.54694  -439.61992     0.06508     0.00568    -0.01582
  Local      26.35110    24.89138    19.74819     2.41472    -1.22836     0.23161
  n-local   377.19820   377.19820   377.19820     0.00000     0.00000     0.00000
  augment    17.16101    17.16101    17.16101     0.00000     0.00000     0.00000
  Kinetic   620.23946   621.45634   623.12094    -1.22037    -0.74504     0.23577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.94077     9.70291     8.14532    -0.96826    -1.69758    -0.39535
  in kB       2.80740     3.04671     2.55762    -0.30403    -0.53304    -0.12414
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.93 kB
  Total+kin.     4.928       5.111       4.747      -0.256      -0.736      -0.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88245207 eV

  energy  without entropy=     -460.61282609  energy(sigma->0) =     -460.74763908
 
 d Force = 0.5106295E-01[ 0.330E-01, 0.691E-01]  d Energy = 0.5108368E-01-0.207E-04
 d Force = 0.1148528E+00[ 0.751E-01, 0.155E+00]  d Ewald  = 0.1148681E+00-0.153E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.882452  see above
  kinetic energy EKIN   =        10.191781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.65 K)
  nose potential ES     =       -10.671867
  nose kinetic   EPS    =         0.003563
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358976 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5790
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6399.34 KBytes
  max/ min on nodes  :        801.64        798.32

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.000
     LOOP+:  cpu time    5.7463: real time    6.1255


--------------------------------------- Iteration   3798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1238
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.2561: real time    1.2563
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.4323: real time    1.4763

 eigenvalue-minimisations  :   676
 total energy-change (2. order) :-0.4961960E-01  (-0.1097583E-03)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624797 magnetization 

  free energy =  -0.460932071650E+03  energy without entropy=  -0.460662671844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    1.0931: real time    1.0935
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0048: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    1.2858: real time    1.3029

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2795458E-05  (-0.2765172E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6190
  0.6190

  free energy =  -0.460932074446E+03  energy without entropy=  -0.460662672877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1134
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8302: real time    0.8304
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9489: real time    0.9724

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.8116331E-08  (-0.6250692E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0624592 magnetization 

  free energy =  -0.460932074454E+03  energy without entropy=  -0.460662674560E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.06185  -627.30240  -627.02914    -1.67027    -0.06609    -0.58365
  Hartree     3.22224     3.89754     5.45344    -0.52159     0.28134    -0.25465
  E(xc)    -439.51318  -439.53426  -439.61192     0.06458     0.00610    -0.01646
  Local      26.62153    24.75541    19.80569     2.43067    -1.17989     0.29656
  n-local   377.14449   377.14449   377.14449     0.00000     0.00000     0.00000
  augment    17.15881    17.15881    17.15881     0.00000     0.00000     0.00000
  Kinetic   620.04956   621.39772   623.23100    -1.18862    -0.78370     0.25189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.71011     9.60581     8.24089    -0.88523    -1.74223    -0.30631
  in kB       2.73497     3.01622     2.58764    -0.27796    -0.54706    -0.09618
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.92 kB
  Total+kin.     4.866       5.108       4.797      -0.230      -0.745      -0.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93207445 eV

  energy  without entropy=     -460.66267456  energy(sigma->0) =     -460.79737451
 
 d Force = 0.4962927E-01[ 0.314E-01, 0.679E-01]  d Energy = 0.4962239E-01 0.688E-05
 d Force = 0.1074348E+00[ 0.671E-01, 0.148E+00]  d Ewald  = 0.1074510E+00-0.162E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.932074  see above
  kinetic energy EKIN   =        10.277453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.32 K)
  nose potential ES     =       -10.706443
  nose kinetic   EPS    =         0.001521
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359544 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.5499
    FEWALD:  cpu time    0.0235: real time    0.0246

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        801.33        798.36

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.6522: real time    6.0042


--------------------------------------- Iteration   3799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1158
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.4942: real time    1.4944
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6710: real time    1.7050

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.4736174E-01  (-0.1124031E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0622110 magnetization 

  free energy =  -0.460979436185E+03  energy without entropy=  -0.460710367639E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0995: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2638: real time    1.2818

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4660400E-05  (-0.4645576E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0621903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  0.6760

  free energy =  -0.460979440845E+03  energy without entropy=  -0.460710374069E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1145
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8641: real time    0.8645
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9842: real time    1.0076

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2937986E-07  (-0.8619194E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0621903 magnetization 

  free energy =  -0.460979440875E+03  energy without entropy=  -0.460710372772E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.24323  -627.23101  -627.01734    -1.63041    -0.09673    -0.54105
  Hartree     3.14160     3.97389     5.41322    -0.52194     0.25280    -0.29065
  E(xc)    -439.49250  -439.52113  -439.60589     0.06382     0.00671    -0.01708
  Local      26.87572    24.61329    19.87123     2.44007    -1.11946     0.36564
  n-local   377.09224   377.09224   377.09224     0.00000     0.00000     0.00000
  augment    17.15663    17.15663    17.15663     0.00000     0.00000     0.00000
  Kinetic   619.86538   621.33670   623.33940    -1.15034    -0.82687     0.26990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.48435     9.50911     8.33800    -0.79880    -1.78356    -0.21325
  in kB       2.66408     2.98585     2.61813    -0.25082    -0.56004    -0.06696
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.92 kB
  Total+kin.     4.803       5.102       4.844      -0.202      -0.753      -0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97944087 eV

  energy  without entropy=     -460.71037277  energy(sigma->0) =     -460.84490682
 
 d Force = 0.4736713E-01[ 0.288E-01, 0.659E-01]  d Energy = 0.4736642E-01 0.705E-06
 d Force = 0.9816156E-01[ 0.573E-01, 0.139E+00]  d Ewald  = 0.9817793E-01-0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.979441  see above
  kinetic energy EKIN   =        10.344872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.41 K)
  nose potential ES     =       -10.725683
  nose kinetic   EPS    =         0.000242
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360010 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5730
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        801.80        797.97

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9105: real time    6.2801


--------------------------------------- Iteration   3800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5278: real time    1.5282
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7031: real time    1.7418

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4434677E-01  (-0.1137577E-03)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619479 magnetization 

  free energy =  -0.461023787615E+03  energy without entropy=  -0.460755159323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1149
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0709: real time    1.0711
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2800

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5212913E-05  (-0.5183256E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.461023792827E+03  energy without entropy=  -0.460755161929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1151
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8801: real time    0.8803
       DOS:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0059: real time    1.0240

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3991136E-07  (-0.9397880E-07)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619332 magnetization 

  free energy =  -0.461023792867E+03  energy without entropy=  -0.460755164208E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3358
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2949: real time    0.2954
    FORHAR:  cpu time    0.2278: real time    0.2279
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.41669  -627.15447  -627.00763    -1.58688    -0.12848    -0.49892
  Hartree     3.06604     4.05309     5.37234    -0.52216     0.22180    -0.32871
  E(xc)    -439.47228  -439.50804  -439.60100     0.06283     0.00759    -0.01766
  Local      27.11412    24.46358    19.94328     2.44323    -1.04710     0.43872
  n-local   377.03513   377.03513   377.03513     0.00000     0.00000     0.00000
  augment    17.15456    17.15456    17.15456     0.00000     0.00000     0.00000
  Kinetic   619.68805   621.27428   623.44627    -1.10597    -0.87459     0.28968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.25742     9.40662     8.43145    -0.70895    -1.82077    -0.11689
  in kB       2.59283     2.95367     2.64747    -0.22261    -0.57172    -0.03670
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.90 kB
  Total+kin.     4.736       5.091       4.884      -0.173      -0.760       0.027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02379287 eV

  energy  without entropy=     -460.75516421  energy(sigma->0) =     -460.88947854
 
 d Force = 0.4435392E-01[ 0.256E-01, 0.631E-01]  d Energy = 0.4435199E-01 0.193E-05
 d Force = 0.8719413E-01[ 0.459E-01, 0.129E+00]  d Ewald  = 0.8721022E-01-0.161E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.023793  see above
  kinetic energy EKIN   =        10.391274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.85 K)
  nose potential ES     =       -10.727924
  nose kinetic   EPS    =         0.000098
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360345 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5821
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6401.17 KBytes
  max/ min on nodes  :        802.19        798.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9550: real time    6.3494


--------------------------------------- Iteration   3801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5293: real time    1.5297
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7051: real time    1.7448

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.4075235E-01  (-0.1090913E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0617010 magnetization 

  free energy =  -0.461064545181E+03  energy without entropy=  -0.460796460160E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0708: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2821

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5027675E-05  (-0.4998442E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.461064550209E+03  energy without entropy=  -0.460796467796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8534: real time    0.8535
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9808: real time    0.9943

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3077821E-07  (-0.9371065E-07)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0616852 magnetization 

  free energy =  -0.461064550240E+03  energy without entropy=  -0.460796465812E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0603
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.58144  -627.07292  -626.99920    -1.53947    -0.16077    -0.45789
  Hartree     2.99773     4.13421     5.33065    -0.52241     0.18854    -0.36870
  E(xc)    -439.45355  -439.49554  -439.59602     0.06160     0.00879    -0.01820
  Local      27.33355    24.30687    20.02122     2.44053    -0.96305     0.51569
  n-local   376.98267   376.98267   376.98267     0.00000     0.00000     0.00000
  augment    17.15258    17.15258    17.15258     0.00000     0.00000     0.00000
  Kinetic   619.51861   621.21142   623.55126    -1.05565    -0.92640     0.31102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.03867     9.30780     8.53167    -0.61539    -1.85287    -0.01808
  in kB       2.52414     2.92264     2.67894    -0.19323    -0.58180    -0.00568
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.89 kB
  Total+kin.     4.666       5.078       4.921      -0.143      -0.765       0.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.06455024 eV

  energy  without entropy=     -460.79646581  energy(sigma->0) =     -460.93050803
 
 d Force = 0.4076745E-01[ 0.219E-01, 0.596E-01]  d Energy = 0.4075737E-01 0.101E-04
 d Force = 0.7475218E-01[ 0.331E-01, 0.116E+00]  d Ewald  = 0.7476826E-01-0.161E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.064550  see above
  kinetic energy EKIN   =        10.414701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.58 K)
  nose potential ES     =       -10.712022
  nose kinetic   EPS    =         0.001341
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360531 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3814: real time    0.5724
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6401.68 KBytes
  max/ min on nodes  :        801.64        798.79

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    5.9393: real time    6.2972


--------------------------------------- Iteration   3802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5233: real time    1.5235
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6988: real time    1.7354

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.3663619E-01  (-0.1048161E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0614601 magnetization 

  free energy =  -0.461101186403E+03  energy without entropy=  -0.460833751628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1135
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0616: real time    1.0618
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2691

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6336385E-05  (-0.6312407E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0614495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  0.6601

  free energy =  -0.461101192739E+03  energy without entropy=  -0.460833755157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1111
    SETDIJ:  cpu time    0.0319: real time    0.0320
     EDDAV:  cpu time    0.8865: real time    0.8867
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0172: real time    1.0339

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.5054835E-07  (-0.1079205E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0614495 magnetization 

  free energy =  -0.461101192790E+03  energy without entropy=  -0.460833757837E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2275: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.73681  -626.98664  -626.99123    -1.48808    -0.19303    -0.41866
  Hartree     2.93503     4.21835     5.28917    -0.52278     0.15327    -0.41051
  E(xc)    -439.43704  -439.48395  -439.58976     0.06011     0.01033    -0.01874
  Local      27.53511    24.14185    20.10318     2.43248    -0.86770     0.59652
  n-local   376.93148   376.93148   376.93148     0.00000     0.00000     0.00000
  augment    17.15074    17.15074    17.15074     0.00000     0.00000     0.00000
  Kinetic   619.35794   621.14914   623.65438    -0.99998    -0.98215     0.33358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.82494     9.20947     8.63647    -0.51825    -1.87928     0.08219
  in kB       2.45703     2.89177     2.71185    -0.16273    -0.59009     0.02581
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.87 kB
  Total+kin.     4.594       5.060       4.954      -0.111      -0.770       0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10119279 eV

  energy  without entropy=     -460.83375784  energy(sigma->0) =     -460.96747531
 
 d Force = 0.3663099E-01[ 0.176E-01, 0.556E-01]  d Energy = 0.3664255E-01-0.116E-04
 d Force = 0.6110960E-01[ 0.192E-01, 0.103E+00]  d Ewald  = 0.6112497E-01-0.154E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.101193  see above
  kinetic energy EKIN   =        10.413943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.56 K)
  nose potential ES     =       -10.677399
  nose kinetic   EPS    =         0.004062
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360587 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3805: real time    0.5697
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        802.15        798.87

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    5.9517: real time    6.3204


--------------------------------------- Iteration   3803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1194
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5082: real time    1.5084
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6839: real time    1.7227

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.3206916E-01  (-0.9967899E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612403 magnetization 

  free energy =  -0.461133261896E+03  energy without entropy=  -0.460866574032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1127
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0731: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6894570E-05  (-0.6866205E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.461133268791E+03  energy without entropy=  -0.460866586769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1125
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.8889: real time    0.8891
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0083: real time    1.0308

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.5526681E-07  (-0.1210774E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612356 magnetization 

  free energy =  -0.461133268846E+03  energy without entropy=  -0.460866582613E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0673: real time    0.0673
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3347: real time    0.3350
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.88236  -626.89597  -626.98293    -1.43267    -0.22476    -0.38190
  Hartree     2.88006     4.30422     5.24755    -0.52342     0.11625    -0.45392
  E(xc)    -439.42311  -439.47336  -439.58154     0.05835     0.01213    -0.01931
  Local      27.71602    23.96981    20.18877     2.41957    -0.76170     0.68102
  n-local   376.88182   376.88182   376.88182     0.00000     0.00000     0.00000
  augment    17.14910    17.14910    17.14910     0.00000     0.00000     0.00000
  Kinetic   619.20699   621.08806   623.75546    -0.93930    -1.04122     0.35703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61702     9.11218     8.74674    -0.41748    -1.89930     0.18292
  in kB       2.39174     2.86122     2.74647    -0.13109    -0.59638     0.05744
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.85 kB
  Total+kin.     4.518       5.037       4.982      -0.079      -0.773       0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13326885 eV

  energy  without entropy=     -460.86658261  energy(sigma->0) =     -460.99992573
 
 d Force = 0.3205681E-01[ 0.130E-01, 0.511E-01]  d Energy = 0.3207606E-01-0.192E-04
 d Force = 0.4657773E-01[ 0.453E-02, 0.886E-01]  d Ewald  = 0.4659242E-01-0.147E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.133269  see above
  kinetic energy EKIN   =        10.388675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.77 K)
  nose potential ES     =       -10.624073
  nose kinetic   EPS    =         0.008170
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360497 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5801
    FEWALD:  cpu time    0.0237: real time    0.0243

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        801.37        798.83

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    5.9435: real time    6.3322


--------------------------------------- Iteration   3804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1196
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.4829: real time    1.4831
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6586: real time    1.6977

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.2723665E-01  (-0.9264106E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610528 magnetization 

  free energy =  -0.461160505441E+03  energy without entropy=  -0.460894665995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0992: real time    0.1162
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2640: real time    1.2830

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5370845E-05  (-0.5349642E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6852
  0.6852

  free energy =  -0.461160510812E+03  energy without entropy=  -0.460894667400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1161
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.8307: real time    0.8309
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9470: real time    0.9743

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.4379490E-07  (-0.9577210E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0610523 magnetization 

  free energy =  -0.461160510856E+03  energy without entropy=  -0.460894670780E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.01780  -626.80140  -626.97357    -1.37330    -0.25549    -0.34828
  Hartree     2.83069     4.39304     5.20689    -0.52446     0.07780    -0.49884
  E(xc)    -439.41165  -439.46363  -439.57138     0.05630     0.01412    -0.01991
  Local      27.87812    23.78953    20.27621     2.40245    -0.64578     0.76920
  n-local   376.82840   376.82840   376.82840     0.00000     0.00000     0.00000
  augment    17.14772    17.14772    17.14772     0.00000     0.00000     0.00000
  Kinetic   619.06666   621.02908   623.85408    -0.87443    -1.10337     0.38093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.41064     9.01123     8.85686    -0.31343    -1.91272     0.28311
  in kB       2.32694     2.82952     2.78105    -0.09842    -0.60059     0.08890
  external pressure =        2.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.82 kB
  Total+kin.     4.439       5.009       5.005      -0.045      -0.774       0.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16051086 eV

  energy  without entropy=     -460.89467078  energy(sigma->0) =     -461.02759082
 
 d Force = 0.2723760E-01[ 0.818E-02, 0.463E-01]  d Energy = 0.2724201E-01-0.441E-05
 d Force = 0.3149006E-01[-0.106E-01, 0.735E-01]  d Ewald  = 0.3150357E-01-0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.160511  see above
  kinetic energy EKIN   =        10.339548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.24 K)
  nose potential ES     =       -10.552668
  nose kinetic   EPS    =         0.013389
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360241 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.5837
    FEWALD:  cpu time    0.0242: real time    0.0243

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        801.37        798.24

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    5.8558: real time    6.2395


--------------------------------------- Iteration   3805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1212
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.4819: real time    1.4821
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6579: real time    1.6979

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.2237393E-01  (-0.1044582E-03)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608943 magnetization 

  free energy =  -0.461182884746E+03  energy without entropy=  -0.460917974924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1129
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0718: real time    1.0720
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2547: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5114865E-05  (-0.5083341E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.461182889861E+03  energy without entropy=  -0.460917985444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8633: real time    0.8636
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9897: real time    1.0069

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1736134E-07  (-0.9732451E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0608949 magnetization 

  free energy =  -0.461182889878E+03  energy without entropy=  -0.460917980983E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3331: real time    0.3337
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2275: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -629.14302  -626.70348  -626.96247    -1.31010    -0.28481    -0.31844
  Hartree     2.78930     4.48309     5.16665    -0.52605     0.03820    -0.54515
  E(xc)    -439.40220  -439.45461  -439.56000     0.05399     0.01627    -0.02049
  Local      28.01862    23.60290    20.36564     2.38182    -0.52090     0.86104
  n-local   376.78584   376.78584   376.78584     0.00000     0.00000     0.00000
  augment    17.14654    17.14654    17.14654     0.00000     0.00000     0.00000
  Kinetic   618.93779   620.97280   623.94948    -0.80594    -1.16779     0.40477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.22140     8.92159     8.98020    -0.20628    -1.91903     0.38173
  in kB       2.26752     2.80138     2.81978    -0.06477    -0.60257     0.11986
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.79 kB
  Total+kin.     4.360       4.979       5.026      -0.010      -0.774       0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18288988 eV

  energy  without entropy=     -460.91798098  energy(sigma->0) =     -461.05043543
 
 d Force = 0.2235100E-01[ 0.338E-02, 0.413E-01]  d Energy = 0.2237902E-01-0.280E-04
 d Force = 0.1619129E-01[-0.257E-01, 0.581E-01]  d Ewald  = 0.1620364E-01-0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2199


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.182890  see above
  kinetic energy EKIN   =        10.268131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.03 K)
  nose potential ES     =       -10.464395
  nose kinetic   EPS    =         0.019286
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359867 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5672
    FEWALD:  cpu time    0.0244: real time    0.0253

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        801.21        798.59

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time    5.8838: real time    6.2847


--------------------------------------- Iteration   3806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1195
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4950: real time    1.4956
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6703: real time    1.7106

 eigenvalue-minimisations  :   844
 total energy-change (2. order) :-0.1754536E-01  (-0.1127723E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0607614 magnetization 

  free energy =  -0.461200435219E+03  energy without entropy=  -0.460936539601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1067
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0723: real time    1.0727
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0050: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2565: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5334907E-05  (-0.5304309E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0607684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.461200440554E+03  energy without entropy=  -0.460936536769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1056
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8756: real time    0.8758
       DOS:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.9905: real time    1.0099

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2851721E-07  (-0.9347911E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0607684 magnetization 

  free energy =  -0.461200440582E+03  energy without entropy=  -0.460936542706E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3355
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -629.25810  -626.60284  -626.94907    -1.24333    -0.31238    -0.29296
  Hartree     2.75322     4.57583     5.12814    -0.52831    -0.00219    -0.59266
  E(xc)    -439.39407  -439.44624  -439.54853     0.05147     0.01861    -0.02098
  Local      28.14028    23.40871    20.45524     2.35837    -0.38807     0.95638
  n-local   376.74654   376.74654   376.74654     0.00000     0.00000     0.00000
  augment    17.14561    17.14561    17.14561     0.00000     0.00000     0.00000
  Kinetic   618.82095   620.91977   624.04111    -0.73481    -1.23425     0.42798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.04294     8.83589     9.10756    -0.09661    -1.91828     0.47775
  in kB       2.21148     2.77446     2.85977    -0.03034    -0.60234     0.15001
  external pressure =        2.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.76 kB
  Total+kin.     4.281       4.946       5.043       0.026      -0.772       0.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20044058 eV

  energy  without entropy=     -460.93654271  energy(sigma->0) =     -461.06849164
 
 d Force = 0.1753882E-01[-0.135E-02, 0.364E-01]  d Energy = 0.1755070E-01-0.119E-04
 d Force = 0.1015037E-02[-0.407E-01, 0.427E-01]  d Ewald  = 0.1026459E-02-0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2149


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.200441  see above
  kinetic energy EKIN   =        10.176786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.19 K)
  nose potential ES     =       -10.361016
  nose kinetic   EPS    =         0.025321
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359349 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3796: real time    0.5848
    FEWALD:  cpu time    0.0234: real time    0.0242

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        800.94        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    5.9079: real time    6.3189


--------------------------------------- Iteration   3807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1239
    SETDIJ:  cpu time    0.0262: real time    0.0275
     EDDAV:  cpu time    1.4833: real time    1.4840
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0054: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.6600: real time    1.7065

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1287563E-01  (-0.1067163E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0606672 magnetization 

  free energy =  -0.461213316179E+03  energy without entropy=  -0.460950492527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.0731: real time    1.0737
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2829

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5754991E-05  (-0.5724752E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0606766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  0.6445

  free energy =  -0.461213321934E+03  energy without entropy=  -0.460950504842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.8891: real time    0.8900
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    1.0107: real time    1.0310

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.2879460E-07  (-0.1073448E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0606766 magnetization 

  free energy =  -0.461213321963E+03  energy without entropy=  -0.460950499342E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2951: real time    0.2960
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.36326  -626.50012  -626.93291    -1.17327    -0.33792    -0.27238
  Hartree     2.72459     4.66920     5.09057    -0.53128    -0.04310    -0.64113
  E(xc)    -439.38666  -439.43871  -439.53827     0.04874     0.02118    -0.02135
  Local      28.24089    23.20953    20.54547     2.33271    -0.24840     1.05504
  n-local   376.69986   376.69986   376.69986     0.00000     0.00000     0.00000
  augment    17.14494    17.14494    17.14494     0.00000     0.00000     0.00000
  Kinetic   618.71685   620.87005   624.12852    -0.66173    -1.30188     0.44995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.86572     8.74327     9.22669     0.01517    -1.91012     0.57013
  in kB       2.15583     2.74538     2.89718     0.00476    -0.59978     0.17902
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.72 kB
  Total+kin.     4.200       4.907       5.053       0.062      -0.768       0.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21332196 eV

  energy  without entropy=     -460.95049934  energy(sigma->0) =     -461.08191065
 
 d Force = 0.1291097E-01[-0.582E-02, 0.316E-01]  d Energy = 0.1288138E-01 0.296E-04
 d Force =-0.1372496E-01[-0.551E-01, 0.276E-01]  d Ewald  =-0.1371492E-01-0.100E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2246


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.213322  see above
  kinetic energy EKIN   =        10.068519
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.82 K)
  nose potential ES     =       -10.244784
  nose kinetic   EPS    =         0.030908
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358678 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5780
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6393.98 KBytes
  max/ min on nodes  :        800.51        796.84

    ORTHCH:  cpu time    0.1030: real time    0.1031
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time    5.9130: real time    6.3430


--------------------------------------- Iteration   3808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1211
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    1.5374: real time    1.5381
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7129: real time    1.7579

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.8640164E-02  (-0.1045200E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0606029 magnetization 

  free energy =  -0.461221962099E+03  energy without entropy=  -0.460960272742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0719: real time    1.0730
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0608
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2606: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7232537E-05  (-0.7229208E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0606068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6577
  0.6577

  free energy =  -0.461221969331E+03  energy without entropy=  -0.460960272472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1196
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    0.9083: real time    0.9089
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0325: real time    1.0568

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5102265E-07  (-0.1208767E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0606068 magnetization 

  free energy =  -0.461221969382E+03  energy without entropy=  -0.460960279088E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.45889  -626.39603  -626.91364    -1.10033    -0.36126    -0.25711
  Hartree     2.70058     4.76499     5.05532    -0.53510    -0.08418    -0.69039
  E(xc)    -439.37961  -439.43243  -439.53039     0.04581     0.02401    -0.02159
  Local      28.32378    23.00406    20.63444     2.30566    -0.10307     1.15697
  n-local   376.66090   376.66090   376.66090     0.00000     0.00000     0.00000
  augment    17.14443    17.14443    17.14443     0.00000     0.00000     0.00000
  Kinetic   618.62555   620.82375   624.21101    -0.58775    -1.37051     0.47011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.70524     8.65818     9.35058     0.12828    -1.89500     0.65798
  in kB       2.10544     2.71866     2.93608     0.04028    -0.59503     0.20661
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.68 kB
  Total+kin.     4.120       4.867       5.062       0.098      -0.763       0.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22196938 eV

  energy  without entropy=     -460.96027909  energy(sigma->0) =     -461.09112424
 
 d Force = 0.8652201E-02[-0.986E-02, 0.272E-01]  d Energy = 0.8647419E-02 0.478E-05
 d Force =-0.2774040E-01[-0.687E-01, 0.132E-01]  d Ewald  =-0.2773173E-01-0.867E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2078


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.221969  see above
  kinetic energy EKIN   =         9.946909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.05 K)
  nose potential ES     =       -10.118368
  nose kinetic   EPS    =         0.035485
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357943 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.5753
    FEWALD:  cpu time    0.0237: real time    0.0244

 real space projection operators:
  total allocation   :       6395.20 KBytes
  max/ min on nodes  :        800.59        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    5.9964: real time    6.4020


--------------------------------------- Iteration   3809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5613: real time    1.5615
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0047: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7381: real time    1.7785

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4877610E-02  (-0.9798996E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605366 magnetization 

  free energy =  -0.461226846941E+03  energy without entropy=  -0.460966323708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0615: real time    1.0627
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0599: real time    0.0608
    MIXING:  cpu time    0.0047: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.2493: real time    1.2764

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7121691E-05  (-0.7094414E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288

  free energy =  -0.461226854062E+03  energy without entropy=  -0.460966339905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9255: real time    0.9262
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0496: real time    1.0672

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5164657E-07  (-0.1281703E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0605447 magnetization 

  free energy =  -0.461226854114E+03  energy without entropy=  -0.460966333319E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2269: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.54549  -626.29127  -626.89101    -1.02497    -0.38225    -0.24753
  Hartree     2.68359     4.86059     5.02113    -0.53983    -0.12506    -0.74023
  E(xc)    -439.37289  -439.42775  -439.52569     0.04272     0.02705    -0.02174
  Local      28.38686    22.79564    20.72308     2.27788     0.04652     1.26203
  n-local   376.63438   376.63438   376.63438     0.00000     0.00000     0.00000
  augment    17.14399    17.14399    17.14399     0.00000     0.00000     0.00000
  Kinetic   618.54728   620.78062   624.28798    -0.51371    -1.43921     0.48786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.56621     8.58472     9.48237     0.24208    -1.87295     0.74040
  in kB       2.06179     2.69560     2.97746     0.07601    -0.58811     0.23248
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.65 kB
  Total+kin.     4.046       4.828       5.070       0.135      -0.756       0.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22685411 eV

  energy  without entropy=     -460.96633332  energy(sigma->0) =     -461.09659372
 
 d Force = 0.4861082E-02[-0.134E-01, 0.231E-01]  d Energy = 0.4884732E-02-0.236E-04
 d Force =-0.4078952E-01[-0.812E-01,-0.376E-03]  d Ewald  =-0.4078212E-01-0.740E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.226854  see above
  kinetic energy EKIN   =         9.815871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.97 K)
  nose potential ES     =        -9.984770
  nose kinetic   EPS    =         0.038582
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357171 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.5965
    FEWALD:  cpu time    0.0240: real time    0.0247

 real space projection operators:
  total allocation   :       6395.16 KBytes
  max/ min on nodes  :        801.02        797.34

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0235: real time    6.4422


--------------------------------------- Iteration   3810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1216
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5384: real time    1.5388
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7150: real time    1.7587

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1559169E-02  (-0.9383389E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604753 magnetization 

  free energy =  -0.461228413231E+03  energy without entropy=  -0.460969094244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1122
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0717: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0048: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2563: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6076146E-05  (-0.6042705E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  0.6285

  free energy =  -0.461228419307E+03  energy without entropy=  -0.460969090509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1204
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9311: real time    0.9315
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0581: real time    1.0820

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3882678E-07  (-0.1165822E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0604915 magnetization 

  free energy =  -0.461228419346E+03  energy without entropy=  -0.460969098372E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2954: real time    0.2959
    FORHAR:  cpu time    0.2265: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.62364  -626.18655  -626.86491    -0.94771    -0.40086    -0.24386
  Hartree     2.67038     4.95807     4.98972    -0.54553    -0.16539    -0.79048
  E(xc)    -439.36672  -439.42483  -439.52448     0.03954     0.03027    -0.02184
  Local      28.43429    22.58283    20.80906     2.24999     0.19917     1.37017
  n-local   376.60827   376.60827   376.60827     0.00000     0.00000     0.00000
  augment    17.14362    17.14362    17.14362     0.00000     0.00000     0.00000
  Kinetic   618.48168   620.74066   624.35919    -0.44060    -1.50793     0.50273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.43638     8.51057     9.60898     0.35569    -1.84474     0.81674
  in kB       2.02102     2.67232     3.01721     0.11169    -0.57925     0.25645
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.61 kB
  Total+kin.     3.974       4.787       5.074       0.172      -0.748       0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22841935 eV

  energy  without entropy=     -460.96909837  energy(sigma->0) =     -461.09875886
 
 d Force = 0.1543132E-02[-0.165E-01, 0.196E-01]  d Energy = 0.1565232E-02-0.221E-04
 d Force =-0.5267447E-01[-0.925E-01,-0.128E-01]  d Ewald  =-0.5266834E-01-0.614E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.228419  see above
  kinetic energy EKIN   =         9.679409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.73 K)
  nose potential ES     =        -9.847222
  nose kinetic   EPS    =         0.039876
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356356 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.5755
    FEWALD:  cpu time    0.0238: real time    0.0249

 real space projection operators:
  total allocation   :       6396.33 KBytes
  max/ min on nodes  :        801.88        797.66

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.993
     LOOP+:  cpu time    6.0251: real time    6.4261


--------------------------------------- Iteration   3811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1223
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5049: real time    1.5052
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6797: real time    1.7229

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1337031E-02  (-0.9591180E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0604361 magnetization 

  free energy =  -0.461227082276E+03  energy without entropy=  -0.460968969537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1126
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0725: real time    1.0732
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2585: real time    1.2807

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5939695E-05  (-0.5909894E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0604594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  0.7095

  free energy =  -0.461227088216E+03  energy without entropy=  -0.460968985651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1222
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    0.9012: real time    0.9015
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0263: real time    1.0518

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4156936E-07  (-0.1077512E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0604594 magnetization 

  free energy =  -0.461227088258E+03  energy without entropy=  -0.460968978406E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2285
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.69400  -626.08257  -626.83528    -0.86909    -0.41708    -0.24624
  Hartree     2.66322     5.05457     4.95963    -0.55223    -0.20494    -0.84081
  E(xc)    -439.36139  -439.42355  -439.52650     0.03636     0.03358    -0.02190
  Local      28.46446    22.36941    20.89340     2.22261     0.35362     1.48109
  n-local   376.58842   376.58842   376.58842     0.00000     0.00000     0.00000
  augment    17.14340    17.14340    17.14340     0.00000     0.00000     0.00000
  Kinetic   618.42884   620.70362   624.42462    -0.36917    -1.57598     0.51423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.32146     8.44180     9.73619     0.46846    -1.81081     0.88637
  in kB       1.98493     2.65072     3.05716     0.14710    -0.56859     0.27832
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      4.58 kB
  Total+kin.     3.907       4.746       5.078       0.208      -0.739       0.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22708826 eV

  energy  without entropy=     -460.96897841  energy(sigma->0) =     -461.09803333
 
 d Force =-0.1338842E-02[-0.193E-01, 0.166E-01]  d Energy =-0.1331089E-02-0.775E-05
 d Force =-0.6325733E-01[-0.103E+00,-0.240E-01]  d Ewald  =-0.6325212E-01-0.521E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2082


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.227088  see above
  kinetic energy EKIN   =         9.541446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.45 K)
  nose potential ES     =        -9.709091
  nose kinetic   EPS    =         0.039224
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355509 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3798: real time    0.5504
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.21 KBytes
  max/ min on nodes  :        801.80        797.34

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
     LOOP+:  cpu time    5.9489: real time    6.3313


--------------------------------------- Iteration   3812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1224
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5976: real time    1.5985
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7728: real time    1.8156

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3640058E-02  (-0.9891421E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604274 magnetization 

  free energy =  -0.461223448158E+03  energy without entropy=  -0.460966554248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0511: real time    1.0516
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2416: real time    1.2614

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8740164E-05  (-0.8725474E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.461223456898E+03  energy without entropy=  -0.460966554169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9760: real time    0.9762
       DOS:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1021: real time    1.1221

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5443917E-07  (-0.1427636E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0604446 magnetization 

  free energy =  -0.461223456952E+03  energy without entropy=  -0.460966562736E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3344: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2281: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -629.75726  -625.97996  -626.80218    -0.78971    -0.43097    -0.25469
  Hartree     2.65863     5.15259     4.93268    -0.55996    -0.24338    -0.89109
  E(xc)    -439.35719  -439.42358  -439.53111     0.03325     0.03691    -0.02189
  Local      28.48203    22.15343    20.97370     2.19620     0.50872     1.59463
  n-local   376.56885   376.56885   376.56885     0.00000     0.00000     0.00000
  augment    17.14328    17.14328    17.14328     0.00000     0.00000     0.00000
  Kinetic   618.38809   620.66934   624.48397    -0.30022    -1.64344     0.52200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.21494     8.37246     9.85770     0.57957    -1.77217     0.94896
  in kB       1.95149     2.62895     3.09531     0.18198    -0.55646     0.29797
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.54 kB
  Total+kin.     3.843       4.704       5.080       0.243      -0.728       0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.22345695 eV

  energy  without entropy=     -460.96656274  energy(sigma->0) =     -461.09500984
 
 d Force =-0.3659258E-02[-0.213E-01, 0.139E-01]  d Energy =-0.3631305E-02-0.280E-04
 d Force =-0.7244685E-01[-0.111E+00,-0.338E-01]  d Ewald  =-0.7244229E-01-0.455E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2010


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.223457  see above
  kinetic energy EKIN   =         9.405868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.24 K)
  nose potential ES     =        -9.573781
  nose kinetic   EPS    =         0.036682
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354689 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3804: real time    0.5690
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6395.35 KBytes
  max/ min on nodes  :        801.80        797.23

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.994
     LOOP+:  cpu time    6.1029: real time    6.5676


--------------------------------------- Iteration   3813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1177
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4052: real time    1.4055
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.5813: real time    1.6189

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.5306435E-02  (-0.8618582E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604252 magnetization 

  free energy =  -0.461218150462E+03  energy without entropy=  -0.460962452223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1240
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0503: real time    1.0505
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2693

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.3847596E-05  (-0.3843697E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  0.7787

  free energy =  -0.461218154310E+03  energy without entropy=  -0.460962465834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1108
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8283: real time    0.8285
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9514: real time    0.9692

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.1779745E-07  (-0.7151147E-07)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0604402 magnetization 

  free energy =  -0.461218154328E+03  energy without entropy=  -0.460962459008E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3342: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.81414  -625.87932  -626.76576    -0.71016    -0.44265    -0.26912
  Hartree     2.65952     5.24853     4.90676    -0.56880    -0.28044    -0.94106
  E(xc)    -439.35415  -439.42436  -439.53739     0.03026     0.04017    -0.02173
  Local      28.48481    21.93945    21.05174     2.17132     0.66312     1.71047
  n-local   376.55025   376.55025   376.55025     0.00000     0.00000     0.00000
  augment    17.14324    17.14324    17.14324     0.00000     0.00000     0.00000
  Kinetic   618.35914   620.63723   624.53725    -0.23440    -1.70959     0.52574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.11718     8.30353     9.97461     0.68822    -1.72939     1.00430
  in kB       1.92079     2.60730     3.13202     0.21610    -0.54303     0.31535
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.51 kB
  Total+kin.     3.783       4.663       5.082       0.278      -0.717       0.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21815433 eV

  energy  without entropy=     -460.96245901  energy(sigma->0) =     -461.09030667
 
 d Force =-0.5321790E-02[-0.227E-01, 0.120E-01]  d Energy =-0.5302625E-02-0.192E-04
 d Force =-0.8019677E-01[-0.118E+00,-0.422E-01]  d Ewald  =-0.8019314E-01-0.363E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2125


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.218154  see above
  kinetic energy EKIN   =         9.276408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.21 K)
  nose potential ES     =        -9.444638
  nose kinetic   EPS    =         0.032495
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353890 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3800: real time    0.6220
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6394.41 KBytes
  max/ min on nodes  :        802.46        796.72

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.7552: real time    6.1957


--------------------------------------- Iteration   3814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1171
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5288: real time    1.5291
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7045: real time    1.7421

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.6451062E-02  (-0.8702003E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0604325 magnetization 

  free energy =  -0.461211703248E+03  energy without entropy=  -0.460957189972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1152
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5425846E-05  (-0.5398401E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0604479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582

  free energy =  -0.461211708674E+03  energy without entropy=  -0.460957185928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1139
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8568: real time    0.8570
       DOS:  cpu time    0.0022: real time    0.0498
    --------------------------------------------
      LOOP:  cpu time    0.9828: real time    1.0506

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1691069E-07  (-0.9680046E-07)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0604479 magnetization 

  free energy =  -0.461211708691E+03  energy without entropy=  -0.460957194001E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3359: real time    0.3454
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2940: real time    0.2942
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.86534  -625.78119  -626.72617    -0.63106    -0.45227    -0.28932
  Hartree     2.66165     5.34565     4.88438    -0.57864    -0.31580    -0.99051
  E(xc)    -439.35218  -439.42536  -439.54439     0.02739     0.04336    -0.02135
  Local      28.47832    21.72480    21.12435     2.14822     0.81576     1.82826
  n-local   376.53508   376.53508   376.53508     0.00000     0.00000     0.00000
  augment    17.14332    17.14332    17.14332     0.00000     0.00000     0.00000
  Kinetic   618.34083   620.60709   624.58469    -0.17219    -1.77468     0.52522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.03020     8.23790    10.08978     0.79372    -1.68363     1.05230
  in kB       1.89348     2.58670     3.16819     0.24923    -0.52866     0.33042
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.48 kB
  Total+kin.     3.728       4.623       5.085       0.312      -0.705       0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.21170869 eV

  energy  without entropy=     -460.95719400  energy(sigma->0) =     -461.08445135
 
 d Force =-0.6441394E-02[-0.236E-01, 0.107E-01]  d Energy =-0.6445637E-02 0.424E-05
 d Force =-0.8652333E-01[-0.124E+00,-0.491E-01]  d Ewald  =-0.8652029E-01-0.304E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.211709  see above
  kinetic energy EKIN   =         9.156369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.48 K)
  nose potential ES     =        -9.324857
  nose kinetic   EPS    =         0.027075
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353121 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3786: real time    0.6197
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6395.86 KBytes
  max/ min on nodes  :        801.99        798.05

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
     LOOP+:  cpu time    5.9327: real time    6.4124


--------------------------------------- Iteration   3815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1175
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5637: real time    1.5640
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7396: real time    1.7763

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.7036518E-02  (-0.8399557E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0604518 magnetization 

  free energy =  -0.461204672156E+03  energy without entropy=  -0.460951299076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1103
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0497: real time    1.0500
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2362: real time    1.2542

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4798272E-05  (-0.4781842E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0604703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7489
  0.7489

  free energy =  -0.461204676955E+03  energy without entropy=  -0.460951314733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8629: real time    0.8631
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9908: real time    1.0062

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.1801391E-07  (-0.8451919E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0604703 magnetization 

  free energy =  -0.461204676973E+03  energy without entropy=  -0.460951306715E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.91152  -625.68607  -626.68363    -0.55301    -0.46000    -0.31496
  Hartree     2.66812     5.43993     4.86317    -0.58951    -0.34925    -1.03923
  E(xc)    -439.35121  -439.42618  -439.55126     0.02467     0.04644    -0.02073
  Local      28.46015    21.51448    21.19361     2.12728     0.96543     1.94768
  n-local   376.52803   376.52803   376.52803     0.00000     0.00000     0.00000
  augment    17.14353    17.14353    17.14353     0.00000     0.00000     0.00000
  Kinetic   618.33294   620.57835   624.62642    -0.11397    -1.83815     0.52026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.95857     8.18058    10.20839     0.89546    -1.63553     1.09302
  in kB       1.87099     2.56870     3.20543     0.28117    -0.51356     0.34321
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.45 kB
  Total+kin.     3.682       4.588       5.092       0.345      -0.692       0.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.20467697 eV

  energy  without entropy=     -460.95130672  energy(sigma->0) =     -461.07799184
 
 d Force =-0.7051566E-02[-0.240E-01, 0.989E-02]  d Energy =-0.7031719E-02-0.198E-04
 d Force =-0.9148251E-01[-0.128E+00,-0.546E-01]  d Ewald  =-0.9147966E-01-0.286E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2050


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.204677  see above
  kinetic energy EKIN   =         9.048673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.14 K)
  nose potential ES     =        -9.217401
  nose kinetic   EPS    =         0.020956
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352449 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3804: real time    0.6626
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6396.76 KBytes
  max/ min on nodes  :        801.56        798.40

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    5.9519: real time    6.4075


--------------------------------------- Iteration   3816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1202
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5308: real time    1.5312
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7063: real time    1.7463

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.7138060E-02  (-0.8363949E-04)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0604916 magnetization 

  free energy =  -0.461197538895E+03  energy without entropy=  -0.460945277343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1109
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0614: real time    1.0616
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2497: real time    1.2655

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4857143E-05  (-0.4830826E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0605073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6178
  0.6178

  free energy =  -0.461197543752E+03  energy without entropy=  -0.460945274011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1132
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8636: real time    0.8641
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9892: real time    1.0068

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2295110E-08  (-0.8981508E-07)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0605073 magnetization 

  free energy =  -0.461197543754E+03  energy without entropy=  -0.460945281587E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2958: real time    0.2962
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.95329  -625.59438  -626.63838    -0.47661    -0.46605    -0.34564
  Hartree     2.67520     5.53468     4.84562    -0.60138    -0.38057    -1.08700
  E(xc)    -439.35126  -439.42665  -439.55735     0.02209     0.04947    -0.01990
  Local      28.43520    21.30570    21.25645     2.10874     1.11120     2.06830
  n-local   376.52269   376.52269   376.52269     0.00000     0.00000     0.00000
  augment    17.14387    17.14387    17.14387     0.00000     0.00000     0.00000
  Kinetic   618.33426   620.55083   624.66286    -0.06001    -1.90034     0.51080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.89519     8.12525    10.32428     0.99284    -1.58628     1.12655
  in kB       1.85109     2.55133     3.24182     0.31175    -0.49809     0.35374
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.43 kB
  Total+kin.     3.641       4.556       5.101       0.376      -0.680       0.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19754375 eV

  energy  without entropy=     -460.94528159  energy(sigma->0) =     -461.07141267
 
 d Force =-0.7132561E-02[-0.239E-01, 0.960E-02]  d Energy =-0.7133218E-02 0.657E-06
 d Force =-0.9516917E-01[-0.132E+00,-0.588E-01]  d Ewald  =-0.9516689E-01-0.228E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2045


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.197544  see above
  kinetic energy EKIN   =         8.955888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.25 K)
  nose potential ES     =        -9.124927
  nose kinetic   EPS    =         0.014738
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351846 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3771: real time    0.6289
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6396.95 KBytes
  max/ min on nodes  :        801.45        798.59

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9274: real time    6.3548


--------------------------------------- Iteration   3817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5648: real time    1.5651
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7398: real time    1.7790

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.6726167E-02  (-0.8617312E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0605388 magnetization 

  free energy =  -0.461190817585E+03  energy without entropy=  -0.460939607832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1181
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0686: real time    1.0689
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2582: real time    1.2803

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6203606E-05  (-0.6203636E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0605515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7234
  0.7234

  free energy =  -0.461190823789E+03  energy without entropy=  -0.460939622031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1267
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9169: real time    0.9205
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0353: real time    1.0753

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5012771E-07  (-0.9628722E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0605515 magnetization 

  free energy =  -0.461190823839E+03  energy without entropy=  -0.460939615945E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3327: real time    0.3344
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2931: real time    0.2933
    FORHAR:  cpu time    0.2267: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -629.99120  -625.50647  -626.59068    -0.40245    -0.47061    -0.38084
  Hartree     2.68550     5.62625     4.82934    -0.61425    -0.40958    -1.13361
  E(xc)    -439.35243  -439.42674  -439.56216     0.01966     0.05248    -0.01890
  Local      28.40148    21.10297    21.31508     2.09290     1.25198     2.18967
  n-local   376.51806   376.51806   376.51806     0.00000     0.00000     0.00000
  augment    17.14424    17.14424    17.14424     0.00000     0.00000     0.00000
  Kinetic   618.34433   620.52399   624.69389    -0.01046    -1.96066     0.49667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.83850     8.07080    10.43628     1.08540    -1.53640     1.15298
  in kB       1.83328     2.53423     3.27699     0.34081    -0.48243     0.36204
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.41 kB
  Total+kin.     3.606       4.526       5.113       0.406      -0.667       0.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19082384 eV

  energy  without entropy=     -460.93961594  energy(sigma->0) =     -461.06521989
 
 d Force =-0.6759259E-02[-0.233E-01, 0.983E-02]  d Energy =-0.6719915E-02-0.393E-04
 d Force =-0.9769274E-01[-0.134E+00,-0.618E-01]  d Ewald  =-0.9769048E-01-0.227E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.190824  see above
  kinetic energy EKIN   =         8.880132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.90 K)
  nose potential ES     =        -9.049727
  nose kinetic   EPS    =         0.009030
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351389 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3799: real time    0.6132
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6396.45 KBytes
  max/ min on nodes  :        801.64        798.05

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0271: real time    6.4711


--------------------------------------- Iteration   3818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4970: real time    1.4972
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6720: real time    1.7090

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.5957692E-02  (-0.8080875E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0605906 magnetization 

  free energy =  -0.461184866097E+03  energy without entropy=  -0.460934661477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0495: real time    1.0497
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2372: real time    1.2558

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4078357E-05  (-0.4058351E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0606010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.461184870175E+03  energy without entropy=  -0.460934656400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1002: real time    0.1161
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8388: real time    0.8390
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9674: real time    0.9837

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.4182311E-08  (-0.7979837E-07)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0606010 magnetization 

  free energy =  -0.461184870171E+03  energy without entropy=  -0.460934664167E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3341: real time    0.3342
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.02569  -625.42267  -626.54078    -0.33110    -0.47389    -0.41995
  Hartree     2.69583     5.71758     4.81674    -0.62803    -0.43609    -1.17882
  E(xc)    -439.35480  -439.42654  -439.56535     0.01737     0.05553    -0.01779
  Local      28.36313    20.90382    21.36655     2.07985     1.38689     2.31123
  n-local   376.51333   376.51333   376.51333     0.00000     0.00000     0.00000
  augment    17.14464    17.14464    17.14464     0.00000     0.00000     0.00000
  Kinetic   618.36197   620.49780   624.72006     0.03462    -2.01938     0.47792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.78691     8.01646    10.54370     1.17271    -1.48695     1.17258
  in kB       1.81709     2.51717     3.31072     0.36823    -0.46690     0.36819
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.40 kB
  Total+kin.     3.577       4.500       5.127       0.434      -0.655       0.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18487017 eV

  energy  without entropy=     -460.93466417  energy(sigma->0) =     -461.05976717
 
 d Force =-0.5983261E-02[-0.224E-01, 0.104E-01]  d Energy =-0.5953668E-02-0.296E-04
 d Force =-0.9920401E-01[-0.135E+00,-0.637E-01]  d Ewald  =-0.9920183E-01-0.218E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2147


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.184870  see above
  kinetic energy EKIN   =         8.823104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.13 K)
  nose potential ES     =        -8.993670
  nose kinetic   EPS    =         0.004394
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351043 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3801: real time    0.6133
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6396.17 KBytes
  max/ min on nodes  :        801.72        798.01

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8593: real time    6.3272


--------------------------------------- Iteration   3819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1185
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5715: real time    1.5718
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0587: real time    0.0643
    MIXING:  cpu time    0.0044: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    1.7462: real time    1.7943

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4900781E-02  (-0.8165358E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606461 magnetization 

  free energy =  -0.461179969395E+03  energy without entropy=  -0.460930699236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1277
    SETDIJ:  cpu time    0.0260: real time    0.0288
     EDDAV:  cpu time    1.0495: real time    1.0513
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2229: real time    1.2741

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5317830E-05  (-0.5294915E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6820
  0.6820

  free energy =  -0.461179974712E+03  energy without entropy=  -0.460930713049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1150
    SETDIJ:  cpu time    0.0260: real time    0.0421
     EDDAV:  cpu time    0.8733: real time    0.8737
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9979: real time    1.0325

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3845435E-07  (-0.8538595E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0606568 magnetization 

  free energy =  -0.461179974751E+03  energy without entropy=  -0.460930707325E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2956
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.05712  -625.34323  -626.48893    -0.26310    -0.47610    -0.46227
  Hartree     2.70834     5.80550     4.80577    -0.64269    -0.45990    -1.22235
  E(xc)    -439.35843  -439.42622  -439.56674     0.01520     0.05862    -0.01657
  Local      28.31846    20.71220    21.41266     2.06978     1.51490     2.43237
  n-local   376.51175   376.51175   376.51175     0.00000     0.00000     0.00000
  augment    17.14509    17.14509    17.14509     0.00000     0.00000     0.00000
  Kinetic   618.38685   620.47186   624.74150     0.07528    -2.07599     0.45444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.74344     7.96546    10.64961     1.25447    -1.43847     1.18561
  in kB       1.80344     2.50115     3.34397     0.39390    -0.45168     0.37228
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.39 kB
  Total+kin.     3.555       4.477       5.145       0.461      -0.643       0.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17997475 eV

  energy  without entropy=     -460.93070733  energy(sigma->0) =     -461.05534104
 
 d Force =-0.4897591E-02[-0.213E-01, 0.115E-01]  d Energy =-0.4895420E-02-0.217E-05
 d Force =-0.9987297E-01[-0.135E+00,-0.647E-01]  d Ewald  =-0.9987051E-01-0.245E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.179975  see above
  kinetic energy EKIN   =         8.786055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.98 K)
  nose potential ES     =        -8.958164
  nose kinetic   EPS    =         0.001287
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350798 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3803: real time    0.5735
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6395.35 KBytes
  max/ min on nodes  :        801.76        798.24

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9560: real time    6.4127


--------------------------------------- Iteration   3820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.2449: real time    1.2453
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.4196: real time    1.4553

 eigenvalue-minimisations  :   668
 total energy-change (2. order) : 0.3612139E-02  (-0.7571424E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0607151 magnetization 

  free energy =  -0.461176362573E+03  energy without entropy=  -0.460927970342E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1300
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0934: real time    1.0937
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2662: real time    1.3156

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.2205101E-05  (-0.2181659E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0607158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.461176364778E+03  energy without entropy=  -0.460927964271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8150: real time    0.8152
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9423: real time    0.9569

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.2625029E-07  (-0.5179004E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0607158 magnetization 

  free energy =  -0.461176364752E+03  energy without entropy=  -0.460927971539E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3355
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2280: real time    0.2281
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.08571  -625.26836  -626.43535    -0.19898    -0.47742    -0.50703
  Hartree     2.72044     5.89233     4.79846    -0.65813    -0.48080    -1.26402
  E(xc)    -439.36329  -439.42615  -439.56641     0.01314     0.06177    -0.01526
  Local      28.27079    20.52626    21.45089     2.06279     1.63517     2.55244
  n-local   376.51014   376.51014   376.51014     0.00000     0.00000     0.00000
  augment    17.14555    17.14555    17.14555     0.00000     0.00000     0.00000
  Kinetic   618.41779   620.44600   624.75874     0.11157    -2.13062     0.42642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.70424     7.91429    10.75054     1.33039    -1.39189     1.19255
  in kB       1.79113     2.48508     3.37566     0.41774    -0.43705     0.37446
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.39 kB
  Total+kin.     3.539       4.458       5.166       0.486      -0.631       0.532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17636475 eV

  energy  without entropy=     -460.92797154  energy(sigma->0) =     -461.05216815
 
 d Force =-0.3643418E-02[-0.200E-01, 0.127E-01]  d Energy =-0.3609999E-02-0.334E-04
 d Force =-0.9987133E-01[-0.135E+00,-0.649E-01]  d Ewald  =-0.9986886E-01-0.247E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.176365  see above
  kinetic energy EKIN   =         8.769749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.47 K)
  nose potential ES     =        -8.944124
  nose kinetic   EPS    =         0.000020
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350720 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3806: real time    0.5822
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6395.59 KBytes
  max/ min on nodes  :        801.64        798.28

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.6062: real time    6.0226


--------------------------------------- Iteration   3821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1246
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.3644: real time    1.3647
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5393: real time    1.5831

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.2232942E-02  (-0.7610905E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0607776 magnetization 

  free energy =  -0.461174131836E+03  energy without entropy=  -0.460926536841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1113
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0988: real time    1.0990
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2875: real time    1.3037

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.3485982E-05  (-0.3485015E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0607785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7442
  0.7442

  free energy =  -0.461174135322E+03  energy without entropy=  -0.460926546697E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8488: real time    0.8494
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9754: real time    0.9922

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.3315472E-07  (-0.5998409E-07)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0607785 magnetization 

  free energy =  -0.461174135355E+03  energy without entropy=  -0.460926542137E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3341: real time    0.3343
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.11158  -625.19820  -626.38025    -0.13924    -0.47802    -0.55339
  Hartree     2.73409     5.97557     4.79294    -0.67433    -0.49874    -1.30358
  E(xc)    -439.36921  -439.42670  -439.56460     0.01119     0.06492    -0.01381
  Local      28.21843    20.34905    21.48295     2.05903     1.74689     2.67074
  n-local   376.51295   376.51295   376.51295     0.00000     0.00000     0.00000
  augment    17.14605    17.14605    17.14605     0.00000     0.00000     0.00000
  Kinetic   618.45465   620.42014   624.77185     0.14359    -2.18273     0.39380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.67388     7.86737    10.85040     1.40025    -1.34767     1.19378
  in kB       1.78159     2.47035     3.40702     0.43968    -0.42317     0.37485
  external pressure =        2.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.39 kB
  Total+kin.     3.531       4.445       5.192       0.509      -0.620       0.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17413536 eV

  energy  without entropy=     -460.92654214  energy(sigma->0) =     -461.05033875
 
 d Force =-0.2226098E-02[-0.185E-01, 0.140E-01]  d Energy =-0.2229397E-02 0.330E-05
 d Force =-0.9939405E-01[-0.134E+00,-0.646E-01]  d Ewald  =-0.9939132E-01-0.273E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.174135  see above
  kinetic energy EKIN   =         8.774611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.62 K)
  nose potential ES     =        -8.951952
  nose kinetic   EPS    =         0.000733
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350743 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3795: real time    0.5881
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6395.62 KBytes
  max/ min on nodes  :        801.41        797.77

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.7950: real time    6.1712


--------------------------------------- Iteration   3822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5170: real time    1.5172
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6920: real time    1.7294

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.7236838E-03  (-0.7804096E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0608380 magnetization 

  free energy =  -0.461173411638E+03  energy without entropy=  -0.460926545387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1140
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0476: real time    1.0478
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2238: real time    1.2551

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5618240E-05  (-0.5600756E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0608326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5989
  0.5989

  free energy =  -0.461173417256E+03  energy without entropy=  -0.460926543337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.8567: real time    0.8571
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9831: real time    0.9968

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.1815579E-07  (-0.1015249E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0608326 magnetization 

  free energy =  -0.461173417275E+03  energy without entropy=  -0.460926550588E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -630.13472  -625.13286  -626.32383    -0.08432    -0.47805    -0.60044
  Hartree     2.74669     6.05776     4.79165    -0.69120    -0.51357    -1.34086
  E(xc)    -439.37603  -439.42825  -439.56187     0.00938     0.06805    -0.01222
  Local      28.16451    20.17824    21.50584     2.05855     1.84938     2.78654
  n-local   376.51749   376.51749   376.51749     0.00000     0.00000     0.00000
  augment    17.14649    17.14649    17.14649     0.00000     0.00000     0.00000
  Kinetic   618.49618   620.39428   624.78145     0.17150    -2.23243     0.35683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.64913     7.82166    10.94573     1.46390    -1.30664     1.18986
  in kB       1.77382     2.45600     3.43695     0.45966    -0.41028     0.37361
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.84 kB
  total pressure  =      4.39 kB
  Total+kin.     3.529       4.435       5.221       0.530      -0.610       0.535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17341727 eV

  energy  without entropy=     -460.92655059  energy(sigma->0) =     -461.04998393
 
 d Force =-0.7542248E-03[-0.171E-01, 0.156E-01]  d Energy =-0.7180806E-03-0.361E-04
 d Force =-0.9862925E-01[-0.133E+00,-0.639E-01]  d Ewald  =-0.9862636E-01-0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.173417  see above
  kinetic energy EKIN   =         8.800626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.43 K)
  nose potential ES     =        -8.981528
  nose kinetic   EPS    =         0.003376
  ---------------------------------------------------
  total energy   ETOTAL =      -461.350943 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3792: real time    0.5946
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6394.65 KBytes
  max/ min on nodes  :        801.60        797.58

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.8855: real time    6.2835


--------------------------------------- Iteration   3823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1284
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4329: real time    1.4334
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6079: real time    1.6559

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.5910950E-03  (-0.7532982E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608907 magnetization 

  free energy =  -0.461174008351E+03  energy without entropy=  -0.460927781630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1122
    SETDIJ:  cpu time    0.0261: real time    0.0280
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2569: real time    1.2764

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3475331E-05  (-0.3471000E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7519
  0.7519

  free energy =  -0.461174011827E+03  energy without entropy=  -0.460927793037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1063
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8272: real time    0.8276
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9509: real time    0.9627

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.2862998E-07  (-0.5819088E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0608907 magnetization 

  free energy =  -0.461174011855E+03  energy without entropy=  -0.460927788486E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2947: real time    0.2950
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.15499  -625.07241  -626.26625    -0.03470    -0.47766    -0.64724
  Hartree     2.76047     6.13612     4.79239    -0.70864    -0.52517    -1.37552
  E(xc)    -439.38348  -439.43086  -439.55882     0.00773     0.07106    -0.01048
  Local      28.10687    20.01699    21.52163     2.06137     1.94179     2.89902
  n-local   376.52096   376.52096   376.52096     0.00000     0.00000     0.00000
  augment    17.14698    17.14698    17.14698     0.00000     0.00000     0.00000
  Kinetic   618.54251   620.36852   624.78769     0.19540    -2.27910     0.31542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.62784     7.77481    11.03310     1.52117    -1.26909     1.18119
  in kB       1.76714     2.44128     3.46439     0.47765    -0.39849     0.37089
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.85 kB
  total pressure  =      4.40 kB
  Total+kin.     3.534       4.428       5.252       0.550      -0.601       0.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17401186 eV

  energy  without entropy=     -460.92778849  energy(sigma->0) =     -461.05090017
 
 d Force = 0.5705840E-03[-0.159E-01, 0.170E-01]  d Energy = 0.5945808E-03-0.240E-04
 d Force =-0.9775876E-01[-0.133E+00,-0.630E-01]  d Ewald  =-0.9775560E-01-0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2016


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.174012  see above
  kinetic energy EKIN   =         8.847242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.88 K)
  nose potential ES     =        -9.032209
  nose kinetic   EPS    =         0.007714
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351265 eV

  maximum distance moved by ions :      0.10E-02

    WAVPRE:  cpu time    0.3812: real time    0.5679
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        802.11        798.12

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8007: real time    6.1629


--------------------------------------- Iteration   3824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4064: real time    1.4068
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5813: real time    1.6181

 eigenvalue-minimisations  :   780
 total energy-change (2. order) :-0.1715253E-02  (-0.7342424E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609648 magnetization 

  free energy =  -0.461175727080E+03  energy without entropy=  -0.460930064283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1032: real time    0.1226
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2555: real time    1.2766

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3146792E-05  (-0.3101509E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5402
  0.5402

  free energy =  -0.461175730227E+03  energy without entropy=  -0.460930061521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1174
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8229: real time    0.8235
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9356: real time    0.9677

 eigenvalue-minimisations  :   372
 total energy-change (2. order) : 0.1278568E-07  (-0.7311529E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0609583 magnetization 

  free energy =  -0.461175730214E+03  energy without entropy=  -0.460930067689E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0605
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -630.17216  -625.01688  -626.20766     0.00924    -0.47694    -0.69281
  Hartree     2.77298     6.21303     4.79762    -0.72659    -0.53346    -1.40744
  E(xc)    -439.39142  -439.43439  -439.55615     0.00629     0.07393    -0.00860
  Local      28.04839    19.86284    21.52737     2.06755     2.02359     3.00744
  n-local   376.53653   376.53653   376.53653     0.00000     0.00000     0.00000
  augment    17.14756    17.14756    17.14756     0.00000     0.00000     0.00000
  Kinetic   618.59269   620.34338   624.79120     0.21550    -2.32278     0.26981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.62309     7.74058    11.12499     1.57199    -1.23566     1.16841
  in kB       1.76565     2.43054     3.49324     0.49360    -0.38800     0.36688
  external pressure =        2.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.86 kB
  total pressure  =      4.42 kB
  Total+kin.     3.548       4.428       5.290       0.567      -0.593       0.530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17573021 eV

  energy  without entropy=     -460.93006769  energy(sigma->0) =     -461.05289895
 
 d Force = 0.1715039E-02[-0.148E-01, 0.183E-01]  d Energy = 0.1718359E-02-0.332E-05
 d Force =-0.9696584E-01[-0.132E+00,-0.621E-01]  d Ewald  =-0.9696234E-01-0.350E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175730  see above
  kinetic energy EKIN   =         8.913534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.94 K)
  nose potential ES     =        -9.102846
  nose kinetic   EPS    =         0.013351
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351692 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.5607
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.79 KBytes
  max/ min on nodes  :        802.03        798.24

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
     LOOP+:  cpu time    5.7592: real time    6.1270


--------------------------------------- Iteration   3825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5509: real time    1.5513
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7260: real time    1.7637

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2604817E-02  (-0.7707623E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610444 magnetization 

  free energy =  -0.461178335043E+03  energy without entropy=  -0.460933137508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1124
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0712: real time    1.0715
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2591: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7024229E-05  (-0.7004850E-05)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.461178342068E+03  energy without entropy=  -0.460933154011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0922: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8903: real time    0.8908
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0109: real time    1.0315

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.6738537E-07  (-0.1192245E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0610348 magnetization 

  free energy =  -0.461178342135E+03  energy without entropy=  -0.460933148591E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2946: real time    0.2958
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.18586  -624.96627  -626.14814     0.04709    -0.47596    -0.73615
  Hartree     2.78610     6.28640     4.80543    -0.74493    -0.53832    -1.43634
  E(xc)    -439.39974  -439.43841  -439.55449     0.00506     0.07661    -0.00655
  Local      27.98722    19.71802    21.52474     2.07713     2.09402     3.11092
  n-local   376.54765   376.54765   376.54765     0.00000     0.00000     0.00000
  augment    17.14821    17.14821    17.14821     0.00000     0.00000     0.00000
  Kinetic   618.64656   620.31919   624.79198     0.23184    -2.36275     0.22000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.61866     7.70331    11.20389     1.61620    -1.20639     1.15188
  in kB       1.76426     2.41884     3.51802     0.50748    -0.37881     0.36169
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.44 kB
  Total+kin.     3.567       4.431       5.327       0.583      -0.586       0.525


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17834213 eV

  energy  without entropy=     -460.93314859  energy(sigma->0) =     -461.05574536
 
 d Force = 0.2638115E-02[-0.141E-01, 0.194E-01]  d Energy = 0.2611921E-02 0.262E-04
 d Force =-0.9642653E-01[-0.132E+00,-0.613E-01]  d Ewald  =-0.9642263E-01-0.390E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2788


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.178342  see above
  kinetic energy EKIN   =         8.998180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.57 K)
  nose potential ES     =        -9.191802
  nose kinetic   EPS    =         0.019759
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352205 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3811: real time    0.5673
    FEWALD:  cpu time    0.0238: real time    0.0243

 real space projection operators:
  total allocation   :       6398.36 KBytes
  max/ min on nodes  :        801.45        798.12

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
     LOOP+:  cpu time    5.9919: real time    6.4504


--------------------------------------- Iteration   3826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5619: real time    1.5623
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7371: real time    1.7734

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.3237861E-02  (-0.7757844E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0611309 magnetization 

  free energy =  -0.461181579929E+03  energy without entropy=  -0.460936765781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1159
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    1.0712: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2615: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7420082E-05  (-0.7429296E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0611131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.461181587349E+03  energy without entropy=  -0.460936769000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1085
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9175: real time    0.9177
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0404: real time    1.0555

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.7422886E-07  (-0.1264736E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0611131 magnetization 

  free energy =  -0.461181587423E+03  energy without entropy=  -0.460936774304E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3353: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2968: real time    0.2970
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.19565  -624.92054  -626.08779     0.07851    -0.47475    -0.77626
  Hartree     2.79787     6.35816     4.81791    -0.76349    -0.53978    -1.46191
  E(xc)    -439.40841  -439.44240  -439.55435     0.00403     0.07908    -0.00435
  Local      27.92559    19.58039    21.51113     2.09003     2.15266     3.20854
  n-local   376.55795   376.55795   376.55795     0.00000     0.00000     0.00000
  augment    17.14888    17.14888    17.14888     0.00000     0.00000     0.00000
  Kinetic   618.70325   620.29645   624.79049     0.24454    -2.39887     0.16611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.61799     7.66740    11.27273     1.65362    -1.18167     1.13214
  in kB       1.76405     2.40756     3.53963     0.51924    -0.37105     0.35549
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.46 kB
  Total+kin.     3.591       4.437       5.366       0.597      -0.580       0.519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18158742 eV

  energy  without entropy=     -460.93677430  energy(sigma->0) =     -461.05918086
 
 d Force = 0.3234924E-02[-0.137E-01, 0.201E-01]  d Energy = 0.3245288E-02-0.104E-04
 d Force =-0.9629465E-01[-0.132E+00,-0.609E-01]  d Ewald  =-0.9629029E-01-0.436E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.181587  see above
  kinetic energy EKIN   =         9.099386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.71 K)
  nose potential ES     =        -9.296987
  nose kinetic   EPS    =         0.026331
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352857 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5576
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.24 KBytes
  max/ min on nodes  :        802.23        798.36

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
     LOOP+:  cpu time    6.0268: real time    6.4085


--------------------------------------- Iteration   3827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1197
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6033: real time    1.6037
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7780: real time    1.8178

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.3441511E-02  (-0.8070795E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612109 magnetization 

  free energy =  -0.461185028860E+03  energy without entropy=  -0.460940495875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0586: real time    1.0589
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2426: real time    1.2708

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9174143E-05  (-0.9159452E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6257
  0.6257

  free energy =  -0.461185038035E+03  energy without entropy=  -0.460940512966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9168: real time    0.9170
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0448: real time    1.0612

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1025433E-06  (-0.1463821E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0612004 magnetization 

  free energy =  -0.461185038137E+03  energy without entropy=  -0.460940508498E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.20096  -624.87963  -626.02667     0.10318    -0.47332    -0.81214
  Hartree     2.81040     6.42616     4.83301    -0.78213    -0.53773    -1.48391
  E(xc)    -439.41727  -439.44580  -439.55595     0.00317     0.08128    -0.00200
  Local      27.86127    19.45198    21.48837     2.10628     2.19873     3.29945
  n-local   376.57142   376.57142   376.57142     0.00000     0.00000     0.00000
  augment    17.14962    17.14962    17.14962     0.00000     0.00000     0.00000
  Kinetic   618.76285   620.27574   624.78667     0.25358    -2.43027     0.10812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.62583     7.63798    11.33497     1.68407    -1.16131     1.10953
  in kB       1.76651     2.39832     3.55918     0.52880    -0.36465     0.34839
  external pressure =        2.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.49 kB
  Total+kin.     3.622       4.447       5.406       0.609      -0.576       0.512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18503814 eV

  energy  without entropy=     -460.94050850  energy(sigma->0) =     -461.06277332
 
 d Force = 0.3448235E-02[-0.137E-01, 0.206E-01]  d Energy = 0.3450714E-02-0.248E-05
 d Force =-0.9671387E-01[-0.132E+00,-0.610E-01]  d Ewald  =-0.9670950E-01-0.437E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.185038  see above
  kinetic energy EKIN   =         9.214918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.30 K)
  nose potential ES     =        -9.415903
  nose kinetic   EPS    =         0.032437
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353586 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3805: real time    0.5470
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        801.80        798.71

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
     LOOP+:  cpu time    6.0635: real time    6.4131


--------------------------------------- Iteration   3828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1168
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    1.5131: real time    1.5136
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6885: real time    1.7251

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3237964E-02  (-0.7175947E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0613175 magnetization 

  free energy =  -0.461188275998E+03  energy without entropy=  -0.460943938214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1063: real time    0.1379
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0829: real time    1.0831
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2809: real time    1.3149

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6761525E-05  (-0.6750734E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0613008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.6433

  free energy =  -0.461188282760E+03  energy without entropy=  -0.460943939433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0080: real time    1.0082
       DOS:  cpu time    0.0024: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.1339: real time    1.1516

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.6657092E-07  (-0.1386968E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0613008 magnetization 

  free energy =  -0.461188282826E+03  energy without entropy=  -0.460943945200E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3337: real time    0.3339
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -630.20123  -624.84344  -625.96481     0.12079    -0.47164    -0.84283
  Hartree     2.82131     6.49273     4.85341    -0.80072    -0.53225    -1.50216
  E(xc)    -439.42609  -439.44837  -439.55938     0.00246     0.08320     0.00048
  Local      27.79694    19.33011    21.45312     2.12582     2.23193     3.38282
  n-local   376.59215   376.59215   376.59215     0.00000     0.00000     0.00000
  augment    17.15044    17.15044    17.15044     0.00000     0.00000     0.00000
  Kinetic   618.82453   620.25783   624.78130     0.25914    -2.45670     0.04618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.64656     7.61997    11.39475     1.70749    -1.14545     1.08449
  in kB       1.77302     2.39267     3.57795     0.53615    -0.35967     0.34053
  external pressure =        2.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.52 kB
  Total+kin.     3.660       4.463       5.449       0.618      -0.572       0.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18828283 eV

  energy  without entropy=     -460.94394520  energy(sigma->0) =     -461.06611401
 
 d Force = 0.3243078E-02[-0.141E-01, 0.206E-01]  d Energy = 0.3244689E-02-0.161E-05
 d Force =-0.9779148E-01[-0.134E+00,-0.617E-01]  d Ewald  =-0.9778680E-01-0.468E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2065


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.188283  see above
  kinetic energy EKIN   =         9.342118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.25 K)
  nose potential ES     =        -9.545699
  nose kinetic   EPS    =         0.037481
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354382 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.5550
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6399.06 KBytes
  max/ min on nodes  :        800.94        798.91

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0879: real time    6.4690


--------------------------------------- Iteration   3829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1168
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5272: real time    1.5283
       DOS:  cpu time    0.0026: real time    0.0037
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7015: real time    1.7400

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.2648905E-02  (-0.6812111E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0614256 magnetization 

  free energy =  -0.461190931664E+03  energy without entropy=  -0.460946688522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1142
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0714: real time    1.0716
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2784

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6284151E-05  (-0.6283048E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0614059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6730
  0.6730

  free energy =  -0.461190937948E+03  energy without entropy=  -0.460946702054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1071
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8725: real time    0.8727
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9969: real time    1.0090

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.6461596E-07  (-0.1073926E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0614059 magnetization 

  free energy =  -0.461190938013E+03  energy without entropy=  -0.460946698166E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3350: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.19579  -624.81185  -625.90222     0.13109    -0.46963    -0.86744
  Hartree     2.83280     6.55604     4.87716    -0.81909    -0.52330    -1.51641
  E(xc)    -439.43451  -439.45016  -439.56442     0.00191     0.08480     0.00307
  Local      27.73019    19.21644    21.40708     2.14864     2.25169     3.45787
  n-local   376.60859   376.60859   376.60859     0.00000     0.00000     0.00000
  augment    17.15129    17.15129    17.15129     0.00000     0.00000     0.00000
  Kinetic   618.88829   620.24309   624.77425     0.26109    -2.47731    -0.01980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.66938     7.60196    11.44024     1.72364    -1.13375     1.05729
  in kB       1.78018     2.38701     3.59223     0.54122    -0.35600     0.33199
  external pressure =        2.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.56 kB
  Total+kin.     3.702       4.479       5.490       0.626      -0.568       0.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19093801 eV

  energy  without entropy=     -460.94669817  energy(sigma->0) =     -461.06881809
 
 d Force = 0.2638543E-02[-0.149E-01, 0.202E-01]  d Energy = 0.2655187E-02-0.166E-04
 d Force =-0.9961955E-01[-0.136E+00,-0.631E-01]  d Ewald  =-0.9961451E-01-0.504E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1957


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.190938  see above
  kinetic energy EKIN   =         9.477967
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.48 K)
  nose potential ES     =        -9.683234
  nose kinetic   EPS    =         0.040967
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355239 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3771: real time    0.5565
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6400.55 KBytes
  max/ min on nodes  :        801.91        798.44

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    5.9433: real time    6.2914


--------------------------------------- Iteration   3830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5227: real time    1.5230
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6972: real time    1.7341

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1573323E-02  (-0.6271532E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0615370 magnetization 

  free energy =  -0.461192511272E+03  energy without entropy=  -0.460948281249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0572: real time    1.0576
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2468: real time    1.2646

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6299946E-05  (-0.6272747E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0615147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6710
  0.6710

  free energy =  -0.461192517572E+03  energy without entropy=  -0.460948280814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0897: real time    0.2523
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0054: real time    1.0056
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1233: real time    1.2869

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3931291E-07  (-0.1309864E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0615147 magnetization 

  free energy =  -0.461192517611E+03  energy without entropy=  -0.460948287801E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2935: real time    0.2938
    FORHAR:  cpu time    0.2280: real time    0.2282
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.18399  -624.78470  -625.83892     0.13386    -0.46720    -0.88515
  Hartree     2.84279     6.61792     4.90645    -0.83709    -0.51094    -1.52645
  E(xc)    -439.44209  -439.45162  -439.57067     0.00153     0.08608     0.00576
  Local      27.66317    19.10877    21.34749     2.17462     2.25773     3.52374
  n-local   376.63487   376.63487   376.63487     0.00000     0.00000     0.00000
  augment    17.15217    17.15217    17.15217     0.00000     0.00000     0.00000
  Kinetic   618.95373   620.23232   624.76586     0.25960    -2.49173    -0.08949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.70916     7.59824    11.48575     1.73252    -1.12607     1.02842
  in kB       1.79267     2.38584     3.60652     0.54401    -0.35359     0.32292
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.59 kB
  Total+kin.     3.751       4.501       5.533       0.631      -0.566       0.485


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19251761 eV

  energy  without entropy=     -460.94828780  energy(sigma->0) =     -461.07040271
 
 d Force = 0.1543683E-02[-0.163E-01, 0.194E-01]  d Energy = 0.1579598E-02-0.359E-04
 d Force =-0.1022599E+00[-0.139E+00,-0.653E-01]  d Ewald  =-0.1022541E+00-0.588E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.192518  see above
  kinetic energy EKIN   =         9.618994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.86 K)
  nose potential ES     =        -9.825158
  nose kinetic   EPS    =         0.042542
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356140 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3811: real time    0.5747
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6397.93 KBytes
  max/ min on nodes  :        801.95        798.01

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0610: real time    6.5710


--------------------------------------- Iteration   3831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1169
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.6150: real time    1.6155
       DOS:  cpu time    0.0026: real time    0.0043
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7906: real time    1.8284

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1322827E-03  (-0.6926062E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616570 magnetization 

  free energy =  -0.461192385289E+03  energy without entropy=  -0.460948073567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1146
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0829: real time    1.0830
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2672: real time    1.2912

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9678455E-05  (-0.9666214E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7274
  0.7274

  free energy =  -0.461192394967E+03  energy without entropy=  -0.460948088271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1132
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9182: real time    0.9186
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0441: real time    1.0597

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.9233690E-07  (-0.1441490E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0616406 magnetization 

  free energy =  -0.461192395060E+03  energy without entropy=  -0.460948085260E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3343: real time    0.3347
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.16518  -624.76179  -625.77489     0.12892    -0.46422    -0.89524
  Hartree     2.85357     6.67698     4.93926    -0.85463    -0.49539    -1.53213
  E(xc)    -439.44845  -439.45351  -439.57757     0.00130     0.08703     0.00855
  Local      27.59333    19.00821    21.27616     2.20370     2.24984     3.57978
  n-local   376.65452   376.65452   376.65452     0.00000     0.00000     0.00000
  augment    17.15318    17.15318    17.15318     0.00000     0.00000     0.00000
  Kinetic   619.02125   620.22608   624.75605     0.25471    -2.49895    -0.16291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.75073     7.59219    11.51522     1.73400    -1.12169     0.99806
  in kB       1.80573     2.38394     3.61577     0.54447    -0.35221     0.31339
  external pressure =        2.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.63 kB
  Total+kin.     3.801       4.521       5.571       0.634      -0.563       0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19239506 eV

  energy  without entropy=     -460.94808526  energy(sigma->0) =     -461.07024016
 
 d Force =-0.1380124E-03[-0.183E-01, 0.180E-01]  d Energy =-0.1225513E-03-0.155E-04
 d Force =-0.1057337E+00[-0.143E+00,-0.683E-01]  d Ewald  =-0.1057278E+00-0.598E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2032


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.192395  see above
  kinetic energy EKIN   =         9.761319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.28 K)
  nose potential ES     =        -9.967989
  nose kinetic   EPS    =         0.042044
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357022 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3794: real time    0.5653
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.80 KBytes
  max/ min on nodes  :        802.70        798.44

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0901: real time    6.4623


--------------------------------------- Iteration   3832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1175
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5156: real time    1.5167
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6902: real time    1.7296

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.2282696E-02  (-0.6083717E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0618007 magnetization 

  free energy =  -0.461190112271E+03  energy without entropy=  -0.460945645243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1159
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0619: real time    1.0621
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2389: real time    1.2708

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5857828E-05  (-0.5842334E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0617798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792

  free energy =  -0.461190118129E+03  energy without entropy=  -0.460945646012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1151
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8992: real time    0.8994
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0124: real time    1.0424

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3051218E-07  (-0.1045593E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0617798 magnetization 

  free energy =  -0.461190118159E+03  energy without entropy=  -0.460945651293E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2955: real time    0.2963
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.13879  -624.74290  -625.71015     0.11614    -0.46054    -0.89714
  Hartree     2.86288     6.73475     4.97779    -0.87139    -0.47667    -1.53331
  E(xc)    -439.45346  -439.45671  -439.58466     0.00122     0.08768     0.01143
  Local      27.52308    18.91286    21.19038     2.23550     2.22793     3.62533
  n-local   376.68959   376.68959   376.68959     0.00000     0.00000     0.00000
  augment    17.15429    17.15429    17.15429     0.00000     0.00000     0.00000
  Kinetic   619.09039   620.22489   624.74531     0.24660    -2.49867    -0.23967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.81648     7.60527    11.55106     1.72807    -1.12027     0.96665
  in kB       1.82637     2.38805     3.62703     0.54261    -0.35176     0.30353
  external pressure =        2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.67 kB
  Total+kin.     3.860       4.546       5.613       0.635      -0.561       0.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.19011816 eV

  energy  without entropy=     -460.94565129  energy(sigma->0) =     -461.06788473
 
 d Force =-0.2294545E-02[-0.206E-01, 0.160E-01]  d Energy =-0.2276900E-02-0.176E-04
 d Force =-0.1100275E+00[-0.148E+00,-0.721E-01]  d Ewald  =-0.1100211E+00-0.646E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.190118  see above
  kinetic energy EKIN   =         9.900934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.62 K)
  nose potential ES     =       -10.108217
  nose kinetic   EPS    =         0.039520
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357881 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5687
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6398.55 KBytes
  max/ min on nodes  :        802.85        798.24

    ORTHCH:  cpu time    0.1027: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    5.9367: real time    6.3332


--------------------------------------- Iteration   3833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1210
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5009: real time    1.5011
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6760: real time    1.7162

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.4936605E-02  (-0.5899795E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619569 magnetization 

  free energy =  -0.461185181524E+03  energy without entropy=  -0.460940478975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1116
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0682: real time    1.0685
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2737

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6601844E-05  (-0.6581525E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.461185188126E+03  energy without entropy=  -0.460940495803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2301: real time    0.2425
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9280: real time    0.9282
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1866: real time    1.1989

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4748154E-07  (-0.1312208E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0619337 magnetization 

  free energy =  -0.461185188173E+03  energy without entropy=  -0.460940490012E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.10429  -624.72775  -625.64471     0.09544    -0.45600    -0.89043
  Hartree     2.87286     6.79027     5.02025    -0.88713    -0.45491    -1.52984
  E(xc)    -439.45739  -439.46190  -439.59161     0.00132     0.08798     0.01438
  Local      27.45007    18.82325    21.09193     2.26970     2.19186     3.65994
  n-local   376.72129   376.72129   376.72129     0.00000     0.00000     0.00000
  augment    17.15551    17.15551    17.15551     0.00000     0.00000     0.00000
  Kinetic   619.16132   620.22935   624.73329     0.23524    -2.48991    -0.31964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.88788     7.61852    11.57446     1.71458    -1.12097     0.93441
  in kB       1.84879     2.39221     3.63437     0.53838    -0.35199     0.29340
  external pressure =        2.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.71 kB
  Total+kin.     3.921       4.569       5.650       0.633      -0.559       0.450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.18518817 eV

  energy  without entropy=     -460.94049001  energy(sigma->0) =     -461.06283909
 
 d Force =-0.4928236E-02[-0.236E-01, 0.137E-01]  d Energy =-0.4929986E-02 0.175E-05
 d Force =-0.1150878E+00[-0.153E+00,-0.767E-01]  d Ewald  =-0.1150811E+00-0.675E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2049


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.185188  see above
  kinetic energy EKIN   =        10.033690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.74 K)
  nose potential ES     =       -10.242395
  nose kinetic   EPS    =         0.035222
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358671 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3786: real time    0.5692
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6396.52 KBytes
  max/ min on nodes  :        802.66        798.16

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.007
     LOOP+:  cpu time    6.0962: real time    6.4732


--------------------------------------- Iteration   3834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5183: real time    1.5186
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6930: real time    1.7305

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.8010574E-02  (-0.5787523E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0621187 magnetization 

  free energy =  -0.461177177552E+03  energy without entropy=  -0.460932186331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0619: real time    1.0621
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2715

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5514863E-05  (-0.5500442E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0620988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945

  free energy =  -0.461177183067E+03  energy without entropy=  -0.460932189428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9120: real time    0.9123
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0352: real time    1.0556

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.2580691E-07  (-0.1013163E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0620988 magnetization 

  free energy =  -0.461177183093E+03  energy without entropy=  -0.460932194074E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3338: real time    0.3340
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2945: real time    0.2946
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.06129  -624.71605  -625.57861     0.06682    -0.45041    -0.87487
  Hartree     2.88171     6.84470     5.06830    -0.90168    -0.43034    -1.52163
  E(xc)    -439.46087  -439.46932  -439.59835     0.00164     0.08790     0.01739
  Local      27.37640    18.73766    20.97891     2.30595     2.14186     3.68318
  n-local   376.75547   376.75547   376.75547     0.00000     0.00000     0.00000
  augment    17.15681    17.15681    17.15681     0.00000     0.00000     0.00000
  Kinetic   619.23361   620.23999   624.72032     0.22096    -2.47237    -0.40236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.97033     7.63777    11.59136     1.69368    -1.12335     0.90170
  in kB       1.87468     2.39826     3.63968     0.53182    -0.35273     0.28313
  external pressure =        2.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.75 kB
  Total+kin.     3.983       4.590       5.684       0.628      -0.557       0.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17718309 eV

  energy  without entropy=     -460.93219407  energy(sigma->0) =     -461.05468858
 
 d Force =-0.8015908E-02[-0.268E-01, 0.108E-01]  d Energy =-0.8005080E-02-0.108E-04
 d Force =-0.1208104E+00[-0.160E+00,-0.820E-01]  d Ewald  =-0.1208030E+00-0.736E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.177183  see above
  kinetic energy EKIN   =        10.155447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.52 K)
  nose potential ES     =       -10.367250
  nose kinetic   EPS    =         0.029585
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359402 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5685
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6399.02 KBytes
  max/ min on nodes  :        802.50        798.05

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    5.9683: real time    6.3434


--------------------------------------- Iteration   3835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    1.5666: real time    1.5671
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7416: real time    1.7806

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1143762E-01  (-0.6026649E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622918 magnetization 

  free energy =  -0.461165745446E+03  energy without entropy=  -0.460920410622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1198
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2511: real time    1.2746

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5554494E-05  (-0.5545072E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623

  free energy =  -0.461165751000E+03  energy without entropy=  -0.460920425946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9626: real time    0.9628
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0885: real time    1.1047

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.2564548E-07  (-0.9353673E-07)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0622742 magnetization 

  free energy =  -0.461165751026E+03  energy without entropy=  -0.460920419829E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2943: real time    0.2946
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -630.00955  -624.70745  -625.51188     0.03032    -0.44361    -0.85041
  Hartree     2.89130     6.89727     5.12025    -0.91485    -0.40326    -1.50872
  E(xc)    -439.46488  -439.47870  -439.60506     0.00218     0.08736     0.02045
  Local      27.30020    18.65615    20.85334     2.34384     2.07831     3.69490
  n-local   376.80496   376.80496   376.80496     0.00000     0.00000     0.00000
  augment    17.15817    17.15817    17.15817     0.00000     0.00000     0.00000
  Kinetic   619.30740   620.25751   624.70576     0.20383    -2.44533    -0.48746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.07612     7.67643    11.61405     1.66532    -1.12653     0.86876
  in kB       1.90790     2.41039     3.64681     0.52291    -0.35373     0.27279
  external pressure =        2.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.79 kB
  Total+kin.     4.050       4.614       5.717       0.622      -0.554       0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16575103 eV

  energy  without entropy=     -460.92041983  energy(sigma->0) =     -461.04308543
 
 d Force =-0.1146672E-01[-0.305E-01, 0.757E-02]  d Energy =-0.1143207E-01-0.347E-04
 d Force =-0.1270730E+00[-0.166E+00,-0.879E-01]  d Ewald  =-0.1270653E+00-0.772E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1983


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.165751  see above
  kinetic energy EKIN   =        10.262293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.84 K)
  nose potential ES     =       -10.479778
  nose kinetic   EPS    =         0.023177
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360060 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3810: real time    0.5744
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        802.11        798.16

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time    6.0696: real time    6.4441


--------------------------------------- Iteration   3836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.4917: real time    1.4919
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6663: real time    1.7042

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1524911E-01  (-0.6188559E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0624780 magnetization 

  free energy =  -0.461150501886E+03  energy without entropy=  -0.460904795537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1117
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0612: real time    1.0614
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2455: real time    1.2662

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4746383E-05  (-0.4720852E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0624670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.461150506632E+03  energy without entropy=  -0.460904795996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1107
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8340: real time    0.8344
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9576: real time    0.9737

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.2025445E-07  (-0.8908293E-07)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0624670 magnetization 

  free energy =  -0.461150506653E+03  energy without entropy=  -0.460904800171E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3349: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.94901  -624.70155  -625.44462    -0.01390    -0.43542    -0.81719
  Hartree     2.89975     6.94931     5.17760    -0.92638    -0.37391    -1.49110
  E(xc)    -439.47046  -439.48945  -439.61212     0.00292     0.08632     0.02361
  Local      27.22383    18.57668    20.71393     2.38283     2.00172     3.69492
  n-local   376.85706   376.85706   376.85706     0.00000     0.00000     0.00000
  augment    17.15967    17.15967    17.15967     0.00000     0.00000     0.00000
  Kinetic   619.38221   620.28258   624.68983     0.18419    -2.40867    -0.57433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.19157     7.72281    11.62985     1.62966    -1.12995     0.83590
  in kB       1.94415     2.42496     3.65177     0.51171    -0.35480     0.26247
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.83 kB
  Total+kin.     4.118       4.636       5.746       0.612      -0.550       0.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15050665 eV

  energy  without entropy=     -460.90480017  energy(sigma->0) =     -461.02765341
 
 d Force =-0.1527360E-01[-0.345E-01, 0.398E-02]  d Energy =-0.1524437E-01-0.292E-04
 d Force =-0.1337039E+00[-0.173E+00,-0.942E-01]  d Ewald  =-0.1336959E+00-0.805E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2093


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.150507  see above
  kinetic energy EKIN   =        10.350618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.59 K)
  nose potential ES     =       -10.577344
  nose kinetic   EPS    =         0.016637
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360596 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3791: real time    0.5512
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6398.32 KBytes
  max/ min on nodes  :        801.52        798.20

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time    5.8566: real time    6.2041


--------------------------------------- Iteration   3837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1167
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4937: real time    1.4940
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6686: real time    1.7058

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1931239E-01  (-0.5771120E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626936 magnetization 

  free energy =  -0.461131194247E+03  energy without entropy=  -0.460885088083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1121
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0603: real time    1.0606
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2657

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5044094E-05  (-0.5037450E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6577
  0.6577

  free energy =  -0.461131199291E+03  energy without entropy=  -0.460885099348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1128
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8749: real time    0.8752
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.9988: real time    1.0158

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3580681E-07  (-0.9771796E-07)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0626842 magnetization 

  free energy =  -0.461131199326E+03  energy without entropy=  -0.460885095012E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3343: real time    0.3348
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.87980  -624.69795  -625.37694    -0.06561    -0.42567    -0.77561
  Hartree     2.90901     6.99977     5.23847    -0.93601    -0.34265    -1.46888
  E(xc)    -439.47853  -439.50089  -439.61998     0.00381     0.08481     0.02687
  Local      27.14543    18.49961    20.56319     2.42233     1.91274     3.68341
  n-local   376.90342   376.90342   376.90342     0.00000     0.00000     0.00000
  augment    17.16136    17.16136    17.16136     0.00000     0.00000     0.00000
  Kinetic   619.45804   620.31576   624.67204     0.16207    -2.36195    -0.66251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.30744     7.76958    11.63007     1.58660    -1.13273     0.80329
  in kB       1.98053     2.43965     3.65184     0.49819    -0.35568     0.25223
  external pressure =        2.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.87 kB
  Total+kin.     4.181       4.653       5.765       0.600      -0.545       0.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13119933 eV

  energy  without entropy=     -460.88509501  energy(sigma->0) =     -461.00814717
 
 d Force =-0.1931434E-01[-0.387E-01, 0.529E-04]  d Energy =-0.1930733E-01-0.701E-05
 d Force =-0.1405046E+00[-0.180E+00,-0.101E+00]  d Ewald  =-0.1404961E+00-0.852E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.131199  see above
  kinetic energy EKIN   =        10.417395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.66 K)
  nose potential ES     =       -10.657769
  nose kinetic   EPS    =         0.010599
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360974 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5782
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        801.33        798.24

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9168: real time    6.3077


--------------------------------------- Iteration   3838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1195
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5739: real time    1.5741
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7488: real time    1.7896

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.2348778E-01  (-0.5903539E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0629344 magnetization 

  free energy =  -0.461107711513E+03  energy without entropy=  -0.460861207821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0484: real time    1.0486
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2371: real time    1.2549

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5490983E-05  (-0.5456177E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0629257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5762
  0.5762

  free energy =  -0.461107717003E+03  energy without entropy=  -0.460861204756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9246: real time    0.9248
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0467: real time    1.0624

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1793705E-07  (-0.1141422E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0629257 magnetization 

  free energy =  -0.461107717021E+03  energy without entropy=  -0.460861211760E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.80231  -624.69615  -625.30899    -0.12448    -0.41424    -0.72622
  Hartree     2.91739     7.04990     5.30407    -0.94344    -0.30983    -1.44221
  E(xc)    -439.48955  -439.51246  -439.62897     0.00482     0.08287     0.03016
  Local      27.06718    18.42297    20.40051     2.46159     1.81221     3.66062
  n-local   376.95781   376.95781   376.95781     0.00000     0.00000     0.00000
  augment    17.16325    17.16325    17.16325     0.00000     0.00000     0.00000
  Kinetic   619.53440   620.35757   624.65230     0.13782    -2.30535    -0.75118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.43669     7.83140    11.62847     1.53631    -1.13434     0.77117
  in kB       2.02112     2.45906     3.65133     0.48240    -0.35618     0.24215
  external pressure =        2.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.90 kB
  Total+kin.     4.244       4.669       5.781       0.586      -0.538       0.382


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.10771702 eV

  energy  without entropy=     -460.86121176  energy(sigma->0) =     -460.98446439
 
 d Force =-0.2349577E-01[-0.430E-01,-0.399E-02]  d Energy =-0.2348231E-01-0.135E-04
 d Force =-0.1472580E+00[-0.187E+00,-0.107E+00]  d Ewald  =-0.1472493E+00-0.868E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.107717  see above
  kinetic energy EKIN   =        10.460294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.00 K)
  nose potential ES     =       -10.719406
  nose kinetic   EPS    =         0.005618
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361211 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5672
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.73 KBytes
  max/ min on nodes  :        801.09        798.63

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0198: real time    6.4037


--------------------------------------- Iteration   3839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1690
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4888: real time    1.4890
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6640: real time    1.7525

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.2763726E-01  (-0.5935410E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0631979 magnetization 

  free energy =  -0.461080079740E+03  energy without entropy=  -0.460833179559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.1520: real time    1.1521
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.3418: real time    1.3627

 eigenvalue-minimisations  :   608
 total energy-change (2. order) :-0.4119571E-05  (-0.4113669E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0631897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.461080083860E+03  energy without entropy=  -0.460833189875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8403: real time    0.8406
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9662: real time    0.9823

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1500939E-07  (-0.7577631E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0631897 magnetization 

  free energy =  -0.461080083875E+03  energy without entropy=  -0.460833185832E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2948: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.71710  -624.69565  -625.24099    -0.19008    -0.40102    -0.66978
  Hartree     2.92639     7.09882     5.37264    -0.94844    -0.27571    -1.41123
  E(xc)    -439.50333  -439.52390  -439.63916     0.00592     0.08050     0.03342
  Local      26.98782    18.34715    20.22854     2.49996     1.70097     3.62689
  n-local   377.01872   377.01872   377.01872     0.00000     0.00000     0.00000
  augment    17.16535    17.16535    17.16535     0.00000     0.00000     0.00000
  Kinetic   619.61108   620.40802   624.63010     0.11157    -2.23886    -0.83972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.57742     7.90702    11.62372     1.47893    -1.13411     0.73957
  in kB       2.06531     2.48280     3.64984     0.46438    -0.35611     0.23223
  external pressure =        2.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.93 kB
  Total+kin.     4.305       4.684       5.790       0.569      -0.531       0.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08008387 eV

  energy  without entropy=     -460.83318583  energy(sigma->0) =     -460.95663485
 
 d Force =-0.2763617E-01[-0.471E-01,-0.817E-02]  d Energy =-0.2763315E-01-0.302E-05
 d Force =-0.1537239E+00[-0.194E+00,-0.114E+00]  d Ewald  =-0.1537151E+00-0.872E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.080084  see above
  kinetic energy EKIN   =        10.477896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.54 K)
  nose potential ES     =       -10.761197
  nose kinetic   EPS    =         0.002105
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361280 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5484
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        801.17        798.63

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    5.9580: real time    6.3422


--------------------------------------- Iteration   3840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5065: real time    1.5068
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6826: real time    1.7198

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.3161919E-01  (-0.6518840E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634781 magnetization 

  free energy =  -0.461048464674E+03  energy without entropy=  -0.460801200394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1119
    SETDIJ:  cpu time    0.0312: real time    0.0314
     EDDAV:  cpu time    1.0621: real time    1.0623
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2546: real time    1.2733

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4782429E-05  (-0.4756715E-05)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366

  free energy =  -0.461048469457E+03  energy without entropy=  -0.460801200178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1126
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8409: real time    0.8411
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9664: real time    0.9813

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.1500302E-07  (-0.9543511E-07)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0634726 magnetization 

  free energy =  -0.461048469472E+03  energy without entropy=  -0.460801205127E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1245
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.62501  -624.69592  -625.17316    -0.26188    -0.38596    -0.60725
  Hartree     2.93463     7.14753     5.44503    -0.95074    -0.24071    -1.37619
  E(xc)    -439.51904  -439.53536  -439.65042     0.00711     0.07771     0.03657
  Local      26.90912    18.27078    20.04739     2.53663     1.58021     3.58281
  n-local   377.08755   377.08755   377.08755     0.00000     0.00000     0.00000
  augment    17.16760    17.16760    17.16760     0.00000     0.00000     0.00000
  Kinetic   619.68760   620.46696   624.60539     0.08357    -2.16290    -0.92722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.73095     7.99765    11.61787     1.41470    -1.13167     0.70872
  in kB       2.11351     2.51126     3.64801     0.44421    -0.35534     0.22254
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.95 kB
  Total+kin.     4.365       4.697       5.795       0.550      -0.522       0.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04846947 eV

  energy  without entropy=     -460.80120513  energy(sigma->0) =     -460.92483730
 
 d Force =-0.3160587E-01[-0.511E-01,-0.121E-01]  d Energy =-0.3161440E-01 0.854E-05
 d Force =-0.1596511E+00[-0.200E+00,-0.120E+00]  d Ewald  =-0.1596428E+00-0.831E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1955


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.048469  see above
  kinetic energy EKIN   =        10.469723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.29 K)
  nose potential ES     =       -10.782709
  nose kinetic   EPS    =         0.000277
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361179 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5580
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6399.84 KBytes
  max/ min on nodes  :        801.25        798.32

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.8880: real time    6.2272


--------------------------------------- Iteration   3841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1213
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5443: real time    1.5446
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7190: real time    1.7596

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3527860E-01  (-0.6399487E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0637707 magnetization 

  free energy =  -0.461013190860E+03  energy without entropy=  -0.460765593729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1138
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0602: real time    1.0604
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2496: real time    1.2680

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6132034E-05  (-0.6119945E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0637678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095

  free energy =  -0.461013196992E+03  energy without entropy=  -0.460765607302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9078: real time    0.9083
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0317: real time    1.0517

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.3986588E-07  (-0.1192431E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0637678 magnetization 

  free energy =  -0.461013197032E+03  energy without entropy=  -0.460765602262E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2162: real time    0.2162
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2909: real time    0.2911
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.52708  -624.69640  -625.10583    -0.33926    -0.36905    -0.53970
  Hartree     2.94357     7.19531     5.51911    -0.95025    -0.20525    -1.33749
  E(xc)    -439.53548  -439.54724  -439.66256     0.00840     0.07448     0.03955
  Local      26.82985    18.19423    19.86044     2.57101     1.45112     3.52922
  n-local   377.15487   377.15487   377.15487     0.00000     0.00000     0.00000
  augment    17.16994    17.16994    17.16994     0.00000     0.00000     0.00000
  Kinetic   619.76362   620.53411   624.57762     0.05391    -2.07783    -1.01292
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.88780     8.09333    11.60211     1.34381    -1.12653     0.67867
  in kB       2.16277     2.54130     3.64306     0.42196    -0.35373     0.21310
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.97 kB
  Total+kin.     4.421       4.707       5.791       0.528      -0.511       0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.01319703 eV

  energy  without entropy=     -460.76560226  energy(sigma->0) =     -460.88939965
 
 d Force =-0.3525325E-01[-0.546E-01,-0.159E-01]  d Energy =-0.3527244E-01 0.192E-04
 d Force =-0.1647864E+00[-0.204E+00,-0.125E+00]  d Ewald  =-0.1647780E+00-0.837E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.013197  see above
  kinetic energy EKIN   =        10.436287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.25 K)
  nose potential ES     =       -10.784143
  nose kinetic   EPS    =         0.000141
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360912 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.5635
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6397.54 KBytes
  max/ min on nodes  :        801.05        797.85

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    5.9818: real time    6.3604


--------------------------------------- Iteration   3842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4674: real time    1.4676
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.6418: real time    1.6832

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.3847162E-01  (-0.6254420E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640661 magnetization 

  free energy =  -0.460974725375E+03  energy without entropy=  -0.460726853118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1146
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0606: real time    1.0611
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2506: real time    1.2678

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5129626E-05  (-0.5130753E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6877
  0.6877

  free energy =  -0.460974730505E+03  energy without entropy=  -0.460726853572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8637: real time    0.8639
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9823: real time    1.0060

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2841261E-07  (-0.1008425E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0640646 magnetization 

  free energy =  -0.460974730534E+03  energy without entropy=  -0.460726858160E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2265: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.42456  -624.69652  -625.03933    -0.42151    -0.35036    -0.46833
  Hartree     2.95151     7.24312     5.59593    -0.94666    -0.16976    -1.29540
  E(xc)    -439.55148  -439.55996  -439.67546     0.00977     0.07089     0.04237
  Local      26.75221    18.11639    19.66781     2.60215     1.31513     3.46683
  n-local   377.21776   377.21776   377.21776     0.00000     0.00000     0.00000
  augment    17.17228    17.17228    17.17228     0.00000     0.00000     0.00000
  Kinetic   619.83850   620.60877   624.54676     0.02281    -1.98440    -1.09582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.04473     8.19034    11.57425     1.26656    -1.11850     0.64964
  in kB       2.21204     2.57176     3.63431     0.39770    -0.35121     0.20399
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.99 kB
  Total+kin.     4.470       4.711       5.779       0.504      -0.499       0.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97473053 eV

  energy  without entropy=     -460.72685816  energy(sigma->0) =     -460.85079435
 
 d Force =-0.3844925E-01[-0.577E-01,-0.192E-01]  d Energy =-0.3846650E-01 0.172E-04
 d Force =-0.1688986E+00[-0.208E+00,-0.129E+00]  d Ewald  =-0.1688908E+00-0.786E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1951


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.974731  see above
  kinetic energy EKIN   =        10.379050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.47 K)
  nose potential ES     =       -10.766324
  nose kinetic   EPS    =         0.001502
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360503 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5534
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6400.20 KBytes
  max/ min on nodes  :        801.13        798.59

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    5.8533: real time    6.2084


--------------------------------------- Iteration   3843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1191
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.4155: real time    1.4158
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5898: real time    1.6301

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.4123463E-01  (-0.6342158E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643606 magnetization 

  free energy =  -0.460933495872E+03  energy without entropy=  -0.460685402732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1113
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0487: real time    1.0494
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2355: real time    1.2535

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.4064413E-05  (-0.4051957E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158

  free energy =  -0.460933499936E+03  energy without entropy=  -0.460685413274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8155: real time    0.8157
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9425: real time    0.9584

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.1475883E-07  (-0.8068934E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0643655 magnetization 

  free energy =  -0.460933499951E+03  energy without entropy=  -0.460685408794E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.31887  -624.69570  -624.97406    -0.50782    -0.32999    -0.39442
  Hartree     2.96011     7.28996     5.67294    -0.93981    -0.13463    -1.25033
  E(xc)    -439.56623  -439.57355  -439.68909     0.01118     0.06701     0.04508
  Local      26.67495    18.03804    19.47346     2.62929     1.17357     3.39657
  n-local   377.29490   377.29490   377.29490     0.00000     0.00000     0.00000
  augment    17.17464    17.17464    17.17464     0.00000     0.00000     0.00000
  Kinetic   619.91181   620.69046   624.51254    -0.00966    -1.88320    -1.17515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.21981     8.30726    11.55385     1.18319    -1.10724     0.62175
  in kB       2.26702     2.60847     3.62790     0.37152    -0.34767     0.19523
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.00 kB
  Total+kin.     4.520       4.717       5.765       0.477      -0.485       0.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93349995 eV

  energy  without entropy=     -460.68540879  energy(sigma->0) =     -460.80945437
 
 d Force =-0.4121461E-01[-0.604E-01,-0.221E-01]  d Energy =-0.4123058E-01 0.160E-04
 d Force =-0.1717975E+00[-0.211E+00,-0.133E+00]  d Ewald  =-0.1717900E+00-0.750E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1923


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.933500  see above
  kinetic energy EKIN   =        10.300204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.02 K)
  nose potential ES     =       -10.730663
  nose kinetic   EPS    =         0.003995
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359964 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5388
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6399.61 KBytes
  max/ min on nodes  :        801.25        798.48

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.7608: real time    6.0712


--------------------------------------- Iteration   3844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1184
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.6050: real time    1.6055
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7797: real time    1.8191

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4344603E-01  (-0.6684793E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646640 magnetization 

  free energy =  -0.460890053909E+03  energy without entropy=  -0.460641815783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2781

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6467091E-05  (-0.6445864E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6178
  0.6178

  free energy =  -0.460890060376E+03  energy without entropy=  -0.460641817036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1123
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9409: real time    0.9416
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0633: real time    1.0831

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3432842E-07  (-0.1283306E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0646710 magnetization 

  free energy =  -0.460890060410E+03  energy without entropy=  -0.460641821750E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2274
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.21157  -624.69334  -624.91043    -0.59730    -0.30810    -0.31928
  Hartree     2.96755     7.33679     5.75124    -0.92950    -0.10030    -1.20268
  E(xc)    -439.57947  -439.58765  -439.70344     0.01261     0.06291     0.04773
  Local      26.60067    17.95798    19.27764     2.65155     1.02803     3.31935
  n-local   377.36552   377.36552   377.36552     0.00000     0.00000     0.00000
  augment    17.17702    17.17702    17.17702     0.00000     0.00000     0.00000
  Kinetic   619.98285   620.77846   624.47505    -0.04326    -1.77526    -1.24985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.39108     8.42329    11.52110     1.09409    -1.09273     0.59526
  in kB       2.32080     2.64491     3.61762     0.34354    -0.34312     0.18691
  external pressure =        2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.01 kB
  Total+kin.     4.564       4.719       5.743       0.449      -0.470       0.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89006041 eV

  energy  without entropy=     -460.64182175  energy(sigma->0) =     -460.76594108
 
 d Force =-0.4345786E-01[-0.625E-01,-0.245E-01]  d Energy =-0.4343954E-01-0.183E-04
 d Force =-0.1733105E+00[-0.212E+00,-0.135E+00]  d Ewald  =-0.1733035E+00-0.692E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1957


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.890060  see above
  kinetic energy EKIN   =        10.202681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.99 K)
  nose potential ES     =       -10.679104
  nose kinetic   EPS    =         0.007139
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359344 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5512
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.30 KBytes
  max/ min on nodes  :        801.45        798.12

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0965: real time    6.4381


--------------------------------------- Iteration   3845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.6042: real time    1.6044
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7788: real time    1.8163

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4504011E-01  (-0.6894515E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0649713 magnetization 

  free energy =  -0.460845020267E+03  energy without entropy=  -0.460596705251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7013818E-05  (-0.7014480E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0649820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.460845027281E+03  energy without entropy=  -0.460596718240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1133
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9084: real time    0.9085
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0333: real time    1.0504

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5278889E-07  (-0.1271753E-06)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0649820 magnetization 

  free energy =  -0.460845027334E+03  energy without entropy=  -0.460596714160E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0607
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2275: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.10429  -624.68883  -624.84892    -0.68902    -0.28495    -0.24424
  Hartree     2.97551     7.38264     5.82837    -0.91561    -0.06704    -1.15288
  E(xc)    -439.59140  -439.60158  -439.71842     0.01410     0.05856     0.05033
  Local      26.52833    17.87696    19.08438     2.66822     0.87990     3.23615
  n-local   377.43543   377.43543   377.43543     0.00000     0.00000     0.00000
  augment    17.17947    17.17947    17.17947     0.00000     0.00000     0.00000
  Kinetic   620.05106   620.87225   624.43393    -0.07799    -1.66142    -1.31911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.56261     8.54484    11.48273     0.99969    -1.07496     0.57024
  in kB       2.37466     2.68308     3.60557     0.31390    -0.33754     0.17906
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.01 kB
  Total+kin.     4.604       4.720       5.716       0.419      -0.454       0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84502733 eV

  energy  without entropy=     -460.59671416  energy(sigma->0) =     -460.72087075
 
 d Force =-0.4502002E-01[-0.638E-01,-0.263E-01]  d Energy =-0.4503308E-01 0.131E-04
 d Force =-0.1732883E+00[-0.212E+00,-0.135E+00]  d Ewald  =-0.1732823E+00-0.600E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1943


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.845027  see above
  kinetic energy EKIN   =        10.090066
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.49 K)
  nose potential ES     =       -10.614054
  nose kinetic   EPS    =         0.010409
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358606 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5428
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.16 KBytes
  max/ min on nodes  :        801.64        797.46

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0611: real time    6.3934


--------------------------------------- Iteration   3846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1268
    SETDIJ:  cpu time    0.0266: real time    0.0274
     EDDAV:  cpu time    1.5509: real time    1.5707
       DOS:  cpu time    0.0027: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7257: real time    1.7941

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.4581665E-01  (-0.6955679E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652775 magnetization 

  free energy =  -0.460799210634E+03  energy without entropy=  -0.460550902057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1122
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0840: real time    1.0842
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2717: real time    1.2890

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6166853E-05  (-0.6139986E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5574
  0.5574

  free energy =  -0.460799216801E+03  energy without entropy=  -0.460550902067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1171
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8560: real time    0.8572
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9812: real time    1.0015

 eigenvalue-minimisations  :   396
 total energy-change (2. order) :-0.7215021E-08  (-0.1281558E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652841 magnetization 

  free energy =  -0.460799216808E+03  energy without entropy=  -0.460550906899E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2960: real time    0.2962
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.99878  -624.68159  -624.79002    -0.78198    -0.26081    -0.17058
  Hartree     2.98210     7.42839     5.90534    -0.89806    -0.03524    -1.10130
  E(xc)    -439.60246  -439.61466  -439.73374     0.01575     0.05394     0.05283
  Local      26.46060    17.79389    18.89403     2.67853     0.73077     3.14784
  n-local   377.50250   377.50250   377.50250     0.00000     0.00000     0.00000
  augment    17.18186    17.18186    17.18186     0.00000     0.00000     0.00000
  Kinetic   620.11564   620.97098   624.38899    -0.11353    -1.54272    -1.38200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.72998     8.66988    11.43746     0.90071    -1.05407     0.54679
  in kB       2.42721     2.72234     3.59136     0.28282    -0.33098     0.17169
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      5.01 kB
  Total+kin.     4.639       4.720       5.684       0.387      -0.436       0.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79921681 eV

  energy  without entropy=     -460.55090690  energy(sigma->0) =     -460.67506185
 
 d Force =-0.4580336E-01[-0.643E-01,-0.273E-01]  d Energy =-0.4581053E-01 0.716E-05
 d Force =-0.1716625E+00[-0.209E+00,-0.134E+00]  d Ewald  =-0.1716572E+00-0.526E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1948


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.799217  see above
  kinetic energy EKIN   =         9.966398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.65 K)
  nose potential ES     =       -10.538289
  nose kinetic   EPS    =         0.013302
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357806 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5490
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.34 KBytes
  max/ min on nodes  :        801.68        797.34

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9624: real time    6.3890


--------------------------------------- Iteration   3847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5819: real time    1.5822
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7564: real time    1.7948

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4582926E-01  (-0.7201139E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0655614 magnetization 

  free energy =  -0.460753387538E+03  energy without entropy=  -0.460505151206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1166
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0592: real time    1.0596
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7542340E-05  (-0.7544226E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0655708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  0.6263

  free energy =  -0.460753395080E+03  energy without entropy=  -0.460505163868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8951: real time    0.8953
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0201: real time    1.0374

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.5751144E-07  (-0.1337467E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0655708 magnetization 

  free energy =  -0.460753395137E+03  energy without entropy=  -0.460505160031E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.2168: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1239: real time    0.1238
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.89673  -624.67104  -624.73424    -0.87515    -0.23602    -0.09953
  Hartree     2.98901     7.47298     5.97958    -0.87687    -0.00515    -1.04836
  E(xc)    -439.61307  -439.62653  -439.74877     0.01765     0.04908     0.05517
  Local      26.39643    17.70976    18.71068     2.68196     0.58200     3.05538
  n-local   377.56843   377.56843   377.56843     0.00000     0.00000     0.00000
  augment    17.18416    17.18416    17.18416     0.00000     0.00000     0.00000
  Kinetic   620.17601   621.07379   624.33997    -0.14975    -1.42004    -1.43797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89275     8.80007    11.38832     0.79783    -1.03013     0.52470
  in kB       2.47832     2.76322     3.57593     0.25052    -0.32346     0.16475
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.01 kB
  Total+kin.     4.670       4.720       5.650       0.354      -0.418       0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75339514 eV

  energy  without entropy=     -460.50516003  energy(sigma->0) =     -460.62927758
 
 d Force =-0.4584402E-01[-0.641E-01,-0.276E-01]  d Energy =-0.4582167E-01-0.223E-04
 d Force =-0.1683864E+00[-0.206E+00,-0.131E+00]  d Ewald  =-0.1683818E+00-0.459E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1954


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.753395  see above
  kinetic energy EKIN   =         9.835860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.59 K)
  nose potential ES     =       -10.454861
  nose kinetic   EPS    =         0.015399
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356997 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5388
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6396.25 KBytes
  max/ min on nodes  :        801.13        796.91

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0093: real time    6.3672


--------------------------------------- Iteration   3848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1171
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5857: real time    1.5859
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7604: real time    1.7972

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4510002E-01  (-0.7288714E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0658324 magnetization 

  free energy =  -0.460708295065E+03  energy without entropy=  -0.460460203647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0590: real time    1.0595
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2447: real time    1.2672

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8506912E-05  (-0.8475669E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0658443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5735
  0.5735

  free energy =  -0.460708303572E+03  energy without entropy=  -0.460460206272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9321: real time    0.9324
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0454: real time    1.0760

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4946287E-07  (-0.1618564E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0658443 magnetization 

  free energy =  -0.460708303621E+03  energy without entropy=  -0.460460210925E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.79984  -624.65662  -624.68209    -0.96748    -0.21100    -0.03221
  Hartree     2.99436     7.51726     6.05212    -0.85196     0.02282    -0.99451
  E(xc)    -439.62363  -439.63729  -439.76259     0.01980     0.04402     0.05729
  Local      26.33852    17.62376    18.53451     2.67778     0.43520     2.95969
  n-local   377.63106   377.63106   377.63106     0.00000     0.00000     0.00000
  augment    17.18635    17.18635    17.18635     0.00000     0.00000     0.00000
  Kinetic   620.23160   621.17965   624.28694    -0.18627    -1.29433    -1.48633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.04693     8.93268    11.33480     0.69188    -1.00328     0.50394
  in kB       2.52673     2.80486     3.55912     0.21725    -0.31503     0.15824
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      5.01 kB
  Total+kin.     4.696       4.720       5.613       0.320      -0.398       0.235


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70830362 eV

  energy  without entropy=     -460.46021092  energy(sigma->0) =     -460.58425727
 
 d Force =-0.4509565E-01[-0.630E-01,-0.272E-01]  d Energy =-0.4509152E-01-0.413E-05
 d Force =-0.1634599E+00[-0.200E+00,-0.127E+00]  d Ewald  =-0.1634561E+00-0.380E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1946


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.708304  see above
  kinetic energy EKIN   =         9.702719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.46 K)
  nose potential ES     =       -10.366990
  nose kinetic   EPS    =         0.016420
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356154 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5436
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6396.37 KBytes
  max/ min on nodes  :        801.33        797.73

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0406: real time    6.3867


--------------------------------------- Iteration   3849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1158
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5946: real time    1.5948
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7691: real time    1.8043

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.4353221E-01  (-0.7458613E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0660869 magnetization 

  free energy =  -0.460664771360E+03  energy without entropy=  -0.460416878891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1136
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0724: real time    1.0727
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9237815E-05  (-0.9253606E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0660962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.460664780598E+03  energy without entropy=  -0.460416891638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0975: real time    0.1145
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9070: real time    0.9073
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0328: real time    1.0495

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.9228688E-07  (-0.1565965E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0660962 magnetization 

  free energy =  -0.460664780690E+03  energy without entropy=  -0.460416889344E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0458: real time    0.0458
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.70972  -624.63781  -624.63411    -1.05793    -0.18617     0.03039
  Hartree     3.00007     7.56033     6.12024    -0.82340     0.04847    -0.94008
  E(xc)    -439.63440  -439.64753  -439.77415     0.02211     0.03883     0.05916
  Local      26.28544    17.53681    18.36956     2.66567     0.29162     2.86154
  n-local   377.69302   377.69302   377.69302     0.00000     0.00000     0.00000
  augment    17.18836    17.18836    17.18836     0.00000     0.00000     0.00000
  Kinetic   620.28185   621.28770   624.22982    -0.22302    -1.16637    -1.52670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.19313     9.06938    11.28124     0.58343    -0.97361     0.48431
  in kB       2.57264     2.84778     3.54230     0.18320    -0.30571     0.15207
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      5.01 kB
  Total+kin.     4.718       4.723       5.576       0.285      -0.378       0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66478069 eV

  energy  without entropy=     -460.41688934  energy(sigma->0) =     -460.54083502
 
 d Force =-0.4355372E-01[-0.612E-01,-0.259E-01]  d Energy =-0.4352293E-01-0.308E-04
 d Force =-0.1569220E+00[-0.193E+00,-0.121E+00]  d Ewald  =-0.1569190E+00-0.297E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.664781  see above
  kinetic energy EKIN   =         9.571146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.37 K)
  nose potential ES     =       -10.277960
  nose kinetic   EPS    =         0.016245
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355350 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3789: real time    0.5564
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6394.92 KBytes
  max/ min on nodes  :        801.99        797.34

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0917: real time    6.4449


--------------------------------------- Iteration   3850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1172
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6078: real time    1.6082
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7829: real time    1.8197

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.4128342E-01  (-0.7831259E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0663141 magnetization 

  free energy =  -0.460623497177E+03  energy without entropy=  -0.460375859178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1090
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0607: real time    1.0610
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2634

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1014507E-04  (-0.1010855E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0663269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5550
  0.5550

  free energy =  -0.460623507322E+03  energy without entropy=  -0.460375863938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1150
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9629: real time    0.9631
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0877: real time    1.1064

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.6144319E-07  (-0.1895022E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0663269 magnetization 

  free energy =  -0.460623507383E+03  energy without entropy=  -0.460375868627E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2944: real time    0.2946
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.62784  -624.61411  -624.59083    -1.14544    -0.16201     0.08740
  Hartree     3.00389     7.60284     6.18562    -0.79108     0.07158    -0.88541
  E(xc)    -439.64551  -439.65797  -439.78249     0.02444     0.03357     0.06072
  Local      26.24014    17.44842    18.21511     2.64494     0.15258     2.76146
  n-local   377.74664   377.74664   377.74664     0.00000     0.00000     0.00000
  augment    17.19022    17.19022    17.19022     0.00000     0.00000     0.00000
  Kinetic   620.32630   621.39680   624.16890    -0.25957    -1.03713    -1.55838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32235     9.20134    11.22167     0.47329    -0.94142     0.46579
  in kB       2.61321     2.88922     3.52360     0.14861    -0.29560     0.14626
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      5.00 kB
  Total+kin.     4.735       4.726       5.538       0.249      -0.357       0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62350738 eV

  energy  without entropy=     -460.37586863  energy(sigma->0) =     -460.49968801
 
 d Force =-0.4128915E-01[-0.587E-01,-0.239E-01]  d Energy =-0.4127331E-01-0.158E-04
 d Force =-0.1488646E+00[-0.184E+00,-0.113E+00]  d Ewald  =-0.1488626E+00-0.197E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.623507  see above
  kinetic energy EKIN   =         9.445036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.45 K)
  nose potential ES     =       -10.191019
  nose kinetic   EPS    =         0.014925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354566 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5626
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6395.66 KBytes
  max/ min on nodes  :        802.23        797.11

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1130: real time    6.4718


--------------------------------------- Iteration   3851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1208
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6121: real time    1.6123
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7867: real time    1.8277

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.3835813E-01  (-0.8754609E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0665248 magnetization 

  free energy =  -0.460585149187E+03  energy without entropy=  -0.460337800898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1169
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0828: real time    1.0830
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2741: real time    1.2929

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1043412E-04  (-0.1044231E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0665365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406

  free energy =  -0.460585159621E+03  energy without entropy=  -0.460337813806E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0284: real time    1.0287
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1574: real time    1.1742

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1015483E-06  (-0.1719436E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0665365 magnetization 

  free energy =  -0.460585159723E+03  energy without entropy=  -0.460337812508E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2274: real time    0.2328
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.55556  -624.58508  -624.55273    -1.22900    -0.13903     0.13811
  Hartree     3.00780     7.64389     6.24530    -0.75527     0.09182    -0.83078
  E(xc)    -439.65688  -439.66904  -439.78704     0.02671     0.02827     0.06198
  Local      26.20105    17.35946    18.07537     2.61556     0.01945     2.65995
  n-local   377.80098   377.80098   377.80098     0.00000     0.00000     0.00000
  augment    17.19191    17.19191    17.19191     0.00000     0.00000     0.00000
  Kinetic   620.36446   621.50623   624.10419    -0.29584    -0.90740    -1.58109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.44227     9.33686    11.16648     0.36217    -0.90688     0.44817
  in kB       2.65087     2.93177     3.50627     0.11372    -0.28476     0.14072
  external pressure =        3.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.99 kB
  Total+kin.     4.750       4.733       5.502       0.214      -0.336       0.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58515972 eV

  energy  without entropy=     -460.33781251  energy(sigma->0) =     -460.46148612
 
 d Force =-0.3836195E-01[-0.555E-01,-0.212E-01]  d Energy =-0.3834766E-01-0.143E-04
 d Force =-0.1394109E+00[-0.174E+00,-0.104E+00]  d Ewald  =-0.1394096E+00-0.128E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2052


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.585160  see above
  kinetic energy EKIN   =         9.327937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.81 K)
  nose potential ES     =       -10.109279
  nose kinetic   EPS    =         0.012664
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353838 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5640
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        802.03        797.34

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1991: real time    6.5915


--------------------------------------- Iteration   3852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5850: real time    1.5853
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7600: real time    1.7959

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3485094E-01  (-0.8992772E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0667144 magnetization 

  free energy =  -0.460550308678E+03  energy without entropy=  -0.460303281092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0719: real time    1.0721
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2766

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7037162E-05  (-0.7011973E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0667258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771

  free energy =  -0.460550315715E+03  energy without entropy=  -0.460303284275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1058: real time    0.1219
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8967: real time    0.8969
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0309: real time    1.0484

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.3272498E-07  (-0.1367869E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0667258 magnetization 

  free energy =  -0.460550315748E+03  energy without entropy=  -0.460303287548E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2947: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2277
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.49409  -624.55031  -624.52027    -1.30761    -0.11773     0.18197
  Hartree     3.00998     7.68394     6.30111    -0.71600     0.10918    -0.77636
  E(xc)    -439.66824  -439.68066  -439.78775     0.02889     0.02299     0.06292
  Local      26.17040    17.26947    17.94935     2.57712    -0.10690     2.55727
  n-local   377.85227   377.85227   377.85227     0.00000     0.00000     0.00000
  augment    17.19344    17.19344    17.19344     0.00000     0.00000     0.00000
  Kinetic   620.39618   621.61519   624.03580    -0.33131    -0.77798    -1.59440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.54846     9.47187    11.11247     0.25110    -0.87043     0.43140
  in kB       2.68421     2.97416     3.48931     0.07885    -0.27332     0.13546
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.99 kB
  Total+kin.     4.762       4.742       5.469       0.178      -0.315       0.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55031575 eV

  energy  without entropy=     -460.30328755  energy(sigma->0) =     -460.42680165
 
 d Force =-0.3485674E-01[-0.518E-01,-0.179E-01]  d Energy =-0.3484397E-01-0.128E-04
 d Force =-0.1287025E+00[-0.163E+00,-0.942E-01]  d Ewald  =-0.1287018E+00-0.710E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2083


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.550316  see above
  kinetic energy EKIN   =         9.222973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.55 K)
  nose potential ES     =       -10.035628
  nose kinetic   EPS    =         0.009788
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353184 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5579
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6399.26 KBytes
  max/ min on nodes  :        802.27        797.81

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0232: real time    6.4058


--------------------------------------- Iteration   3853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1205
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5814: real time    1.5816
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7561: real time    1.7973

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3078245E-01  (-0.9509965E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0668826 magnetization 

  free energy =  -0.460519533269E+03  energy without entropy=  -0.460272835655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1281
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0728: real time    1.0732
       DOS:  cpu time    0.0026: real time    0.0034
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2933

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8290763E-05  (-0.8274751E-05)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0668920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.6645

  free energy =  -0.460519541560E+03  energy without entropy=  -0.460272847027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1116
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9115: real time    0.9118
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0378: real time    1.0515

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.5316497E-07  (-0.1385558E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0668920 magnetization 

  free energy =  -0.460519541613E+03  energy without entropy=  -0.460272845150E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -628.44445  -624.50944  -624.49386    -1.38032    -0.09866     0.21856
  Hartree     3.01236     7.72224     6.35018    -0.67341     0.12352    -0.72247
  E(xc)    -439.67899  -439.69217  -439.78509     0.03102     0.01779     0.06360
  Local      26.14642    17.17908    17.84114     2.52948    -0.22550     2.45385
  n-local   377.89644   377.89644   377.89644     0.00000     0.00000     0.00000
  augment    17.19479    17.19479    17.19479     0.00000     0.00000     0.00000
  Kinetic   620.42145   621.72319   623.96331    -0.36570    -0.64943    -1.59814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63652     9.60263    11.05543     0.14107    -0.83228     0.41540
  in kB       2.71186     3.01522     3.47140     0.04430    -0.26134     0.13043
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.99 kB
  Total+kin.     4.770       4.755       5.438       0.143      -0.293       0.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51954161 eV

  energy  without entropy=     -460.27284515  energy(sigma->0) =     -460.39619338
 
 d Force =-0.3076628E-01[-0.475E-01,-0.141E-01]  d Energy =-0.3077413E-01 0.785E-05
 d Force =-0.1169197E+00[-0.151E+00,-0.828E-01]  d Ewald  =-0.1169196E+00-0.454E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.519542  see above
  kinetic energy EKIN   =         9.132896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.75 K)
  nose potential ES     =        -9.972658
  nose kinetic   EPS    =         0.006699
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352605 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3794: real time    0.5643
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6396.68 KBytes
  max/ min on nodes  :        802.30        796.68

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0396: real time    6.4300


--------------------------------------- Iteration   3854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1190
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5291: real time    1.5296
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7044: real time    1.7426

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2619173E-01  (-0.8736792E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0670236 magnetization 

  free energy =  -0.460493349826E+03  energy without entropy=  -0.460246986056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1075
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0824: real time    1.0827
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2620: real time    1.2846

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5031495E-05  (-0.5022783E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0670275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6933
  0.6933

  free energy =  -0.460493354857E+03  energy without entropy=  -0.460246988485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1133
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8406: real time    0.8412
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9636: real time    0.9824

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.2872457E-07  (-0.9406926E-07)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0670275 magnetization 

  free energy =  -0.460493354886E+03  energy without entropy=  -0.460246990857E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2162: real time    0.2163
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2959
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.40748  -624.46216  -624.47386    -1.44622    -0.08235     0.24765
  Hartree     3.01299     7.75922     6.39450    -0.62775     0.13470    -0.66925
  E(xc)    -439.68831  -439.70262  -439.78001     0.03310     0.01272     0.06400
  Local      26.13121    17.08763    17.74959     2.47251    -0.33537     2.34969
  n-local   377.92407   377.92407   377.92407     0.00000     0.00000     0.00000
  augment    17.19591    17.19591    17.19591     0.00000     0.00000     0.00000
  Kinetic   620.44031   621.82958   623.88631    -0.39828    -0.52254    -1.59202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69721     9.72014    10.98502     0.03336    -0.79284     0.40009
  in kB       2.73092     3.05212     3.44929     0.01048    -0.24895     0.12563
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.98 kB
  Total+kin.     4.771       4.768       5.406       0.109      -0.271       0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49335489 eV

  energy  without entropy=     -460.24699086  energy(sigma->0) =     -460.37017287
 
 d Force =-0.2619617E-01[-0.428E-01,-0.963E-02]  d Energy =-0.2618673E-01-0.944E-05
 d Force =-0.1042652E+00[-0.138E+00,-0.704E-01]  d Ewald  =-0.1042654E+00 0.252E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.493355  see above
  kinetic energy EKIN   =         9.059970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.49 K)
  nose potential ES     =        -9.922592
  nose kinetic   EPS    =         0.003826
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352152 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3797: real time    0.5668
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6395.35 KBytes
  max/ min on nodes  :        802.30        796.37

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9090: real time    6.2880


--------------------------------------- Iteration   3855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1176
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5921: real time    1.5925
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8040

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2131852E-01  (-0.8566559E-04)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0671349 magnetization 

  free energy =  -0.460472036334E+03  energy without entropy=  -0.460225991849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1116
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0832: real time    1.0835
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2704: real time    1.2888

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6391659E-05  (-0.6378964E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0671398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.460472042726E+03  energy without entropy=  -0.460225999932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1155
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9858: real time    0.9863
       DOS:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1034: real time    1.1308

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.4015737E-07  (-0.1183083E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0671398 magnetization 

  free energy =  -0.460472042766E+03  energy without entropy=  -0.460225998702E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2275: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.38379  -624.40820  -624.46055    -1.50446    -0.06935     0.26913
  Hartree     3.01381     7.79435     6.43149    -0.57923     0.14271    -0.61688
  E(xc)    -439.69522  -439.71106  -439.77361     0.03508     0.00777     0.06413
  Local      26.12270    16.99549    17.67821     2.40634    -0.43585     2.24489
  n-local   377.94784   377.94784   377.94784     0.00000     0.00000     0.00000
  augment    17.19684    17.19684    17.19684     0.00000     0.00000     0.00000
  Kinetic   620.45335   621.93436   623.80426    -0.42884    -0.39780    -1.57605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.74404     9.83814    10.91300    -0.07111    -0.75251     0.38523
  in kB       2.74562     3.08917     3.42668    -0.02233    -0.23629     0.12096
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.98 kB
  Total+kin.     4.771       4.785       5.377       0.076      -0.250       0.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.47204277 eV

  energy  without entropy=     -460.22599870  energy(sigma->0) =     -460.34902073
 
 d Force =-0.2132130E-01[-0.378E-01,-0.484E-02]  d Energy =-0.2131212E-01-0.918E-05
 d Force =-0.9094781E-01[-0.125E+00,-0.574E-01]  d Ewald  =-0.9094845E-01 0.642E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2096


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.472043  see above
  kinetic energy EKIN   =         9.005886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.81 K)
  nose potential ES     =        -9.887230
  nose kinetic   EPS    =         0.001568
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351819 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3810: real time    0.5792
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6394.57 KBytes
  max/ min on nodes  :        803.12        796.48

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1325: real time    6.5260


--------------------------------------- Iteration   3856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1221
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5884: real time    1.5887
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7630: real time    1.8057

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.1619283E-01  (-0.8238230E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0672301 magnetization 

  free energy =  -0.460455849898E+03  energy without entropy=  -0.460210101267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0968: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0858: real time    1.0863
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2742: real time    1.2945

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6985616E-05  (-0.6972780E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0672316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  0.6085

  free energy =  -0.460455856883E+03  energy without entropy=  -0.460210105933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1145
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9305: real time    0.9309
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0554: real time    1.0745

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4412868E-07  (-0.1276605E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0672316 magnetization 

  free energy =  -0.460455856928E+03  energy without entropy=  -0.460210108289E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0049: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -628.37381  -624.34739  -624.45416    -1.55424    -0.06016     0.28304
  Hartree     3.01317     7.82769     6.46333    -0.52803     0.14745    -0.56527
  E(xc)    -439.69896  -439.71692  -439.76703     0.03689     0.00291     0.06397
  Local      26.12243    16.90247    17.62539     2.33087    -0.52615     2.13908
  n-local   377.96579   377.96579   377.96579     0.00000     0.00000     0.00000
  augment    17.19762    17.19762    17.19762     0.00000     0.00000     0.00000
  Kinetic   620.46123   622.03716   623.71672    -0.45671    -0.27570    -1.55007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.77596     9.95492    10.83616    -0.17122    -0.71165     0.37074
  in kB       2.75565     3.12584     3.40255    -0.05376    -0.22346     0.11641
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.98 kB
  Total+kin.     4.770       4.808       5.350       0.045      -0.228       0.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45585693 eV

  energy  without entropy=     -460.21010829  energy(sigma->0) =     -460.33298261
 
 d Force =-0.1617514E-01[-0.325E-01, 0.167E-03]  d Energy =-0.1618584E-01 0.107E-04
 d Force =-0.7718434E-01[-0.111E+00,-0.437E-01]  d Ewald  =-0.7718555E-01 0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.455857  see above
  kinetic energy EKIN   =         8.971918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.75 K)
  nose potential ES     =        -9.867907
  nose kinetic   EPS    =         0.000248
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351597 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5608
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6396.13 KBytes
  max/ min on nodes  :        803.40        796.25

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0858: real time    6.4485


--------------------------------------- Iteration   3857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1183
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5540: real time    1.5543
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0603
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7296: real time    1.7679

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.1084211E-01  (-0.7882223E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0673000 magnetization 

  free energy =  -0.460445014771E+03  energy without entropy=  -0.460199524182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1147
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0847: real time    1.0849
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2730: real time    1.2929

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5925573E-05  (-0.5922301E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0672940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892

  free energy =  -0.460445020697E+03  energy without entropy=  -0.460199531404E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1000: real time    0.1103
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8367: real time    0.8370
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9654: real time    0.9760

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.4506046E-07  (-0.1088785E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0672940 magnetization 

  free energy =  -0.460445020742E+03  energy without entropy=  -0.460199530571E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.37772  -624.27958  -624.45483    -1.59486    -0.05532     0.28955
  Hartree     3.01304     7.85868     6.48747    -0.47446     0.14893    -0.51462
  E(xc)    -439.69920  -439.72020  -439.76115     0.03851    -0.00187     0.06351
  Local      26.12808    16.80894    17.59430     2.24642    -0.60568     2.03218
  n-local   377.98309   377.98309   377.98309     0.00000     0.00000     0.00000
  augment    17.19813    17.19813    17.19813     0.00000     0.00000     0.00000
  Kinetic   620.46446   622.13784   623.62307    -0.48158    -0.15676    -1.51428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79839    10.07542    10.75858    -0.26596    -0.67071     0.35633
  in kB       2.76269     3.16368     3.37819    -0.08351    -0.21060     0.11189
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.98 kB
  Total+kin.     4.769       4.838       5.327       0.015      -0.208       0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44502074 eV

  energy  without entropy=     -460.19953057  energy(sigma->0) =     -460.32227566
 
 d Force =-0.1085112E-01[-0.272E-01, 0.546E-02]  d Energy =-0.1083619E-01-0.149E-04
 d Force =-0.6323156E-01[-0.966E-01,-0.299E-01]  d Ewald  =-0.6323281E-01 0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.445021  see above
  kinetic energy EKIN   =         8.958868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.35 K)
  nose potential ES     =        -9.865461
  nose kinetic   EPS    =         0.000079
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351534 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3804: real time    0.5578
    FEWALD:  cpu time    0.0234: real time    0.0238

 real space projection operators:
  total allocation   :       6397.11 KBytes
  max/ min on nodes  :        803.71        796.91

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    5.9596: real time    6.3067


--------------------------------------- Iteration   3858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1199
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5950: real time    1.5952
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7696: real time    1.8105

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.5503904E-02  (-0.8006735E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0673342 magnetization 

  free energy =  -0.460439516792E+03  energy without entropy=  -0.460194239875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1088
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0735: real time    1.0737
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2618: real time    1.2750

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6921541E-05  (-0.6886870E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0673273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5724
  0.5724

  free energy =  -0.460439523714E+03  energy without entropy=  -0.460194243953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1117
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.9975: real time    0.9977
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1214: real time    1.1378

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4218100E-07  (-0.1383299E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0673273 magnetization 

  free energy =  -0.460439523756E+03  energy without entropy=  -0.460194245943E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.39548  -624.20473  -624.46262    -1.62565    -0.05531     0.28896
  Hartree     3.01136     7.88773     6.50652    -0.41892     0.14707    -0.46478
  E(xc)    -439.69610  -439.72138  -439.75645     0.03993    -0.00654     0.06274
  Local      26.14151    16.71454    17.58237     2.15327    -0.67385     1.92368
  n-local   377.99091   377.99091   377.99091     0.00000     0.00000     0.00000
  augment    17.19840    17.19840    17.19840     0.00000     0.00000     0.00000
  Kinetic   620.46377   622.23605   623.52318    -0.50269    -0.04146    -1.46870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.80289    10.19003    10.67081    -0.35405    -0.63009     0.34190
  in kB       2.76410     3.19966     3.35063    -0.11117    -0.19785     0.10736
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.98 kB
  Total+kin.     4.766       4.871       5.305      -0.012      -0.187       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.43952376 eV

  energy  without entropy=     -460.19424594  energy(sigma->0) =     -460.31688485
 
 d Force =-0.5476661E-02[-0.218E-01, 0.108E-01]  d Energy =-0.5496986E-02 0.203E-04
 d Force =-0.4930909E-01[-0.827E-01,-0.159E-01]  d Ewald  =-0.4931016E-01 0.107E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2170


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.439524  see above
  kinetic energy EKIN   =         8.967030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.60 K)
  nose potential ES     =        -9.880214
  nose kinetic   EPS    =         0.001134
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351575 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3806: real time    0.5664
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        803.83        796.09

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1490: real time    6.5248


--------------------------------------- Iteration   3859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1170
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5970: real time    1.5974
       DOS:  cpu time    0.0023: real time    0.0037
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7742: real time    1.8109

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1256262E-03  (-0.7941400E-04)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0673347 magnetization 

  free energy =  -0.460439398088E+03  energy without entropy=  -0.460194276668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1454: real time    0.1670
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    1.0828: real time    1.0830
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3197: real time    1.3413

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7164171E-05  (-0.7141735E-05)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0673199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434

  free energy =  -0.460439405252E+03  energy without entropy=  -0.460194287145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1143
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9886: real time    0.9888
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1149: real time    1.1327

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.3926925E-07  (-0.1312551E-06)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0673199 magnetization 

  free energy =  -0.460439405291E+03  energy without entropy=  -0.460194285612E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.42684  -624.12286  -624.47746    -1.64603    -0.06057     0.28172
  Hartree     3.01058     7.91421     6.51803    -0.36167     0.14217    -0.41587
  E(xc)    -439.69034  -439.72135  -439.75303     0.04116    -0.01107     0.06166
  Local      26.15970    16.61986    17.59215     2.05175    -0.73056     1.81339
  n-local   377.98992   377.98992   377.98992     0.00000     0.00000     0.00000
  augment    17.19833    17.19833    17.19833     0.00000     0.00000     0.00000
  Kinetic   620.46006   622.33164   623.41643    -0.51971     0.06976    -1.41364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.78993    10.29827    10.57287    -0.43449    -0.59026     0.32725
  in kB       2.76003     3.23365     3.31988    -0.13643    -0.18534     0.10276
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.98 kB
  Total+kin.     4.761       4.909       5.284      -0.037      -0.167       0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.43940529 eV

  energy  without entropy=     -460.19428561  energy(sigma->0) =     -460.31684545
 
 d Force =-0.1362715E-03[-0.165E-01, 0.162E-01]  d Energy =-0.1184649E-03-0.178E-04
 d Force =-0.3566841E-01[-0.692E-01,-0.213E-02]  d Ewald  =-0.3566948E-01 0.107E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2070


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.439405  see above
  kinetic energy EKIN   =         8.996245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.51 K)
  nose potential ES     =        -9.911966
  nose kinetic   EPS    =         0.003337
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351789 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5773
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6397.62 KBytes
  max/ min on nodes  :        804.41        796.95

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1983: real time    6.5854


--------------------------------------- Iteration   3860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1190
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5770: real time    1.5773
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7520: real time    1.7903

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4951211E-02  (-0.7567315E-04)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0672913 magnetization 

  free energy =  -0.460444356463E+03  energy without entropy=  -0.460199333744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1117
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0831: real time    1.0835
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2697: real time    1.2887

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6107583E-05  (-0.6081443E-05)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0672796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6304
  0.6304

  free energy =  -0.460444362570E+03  energy without entropy=  -0.460199339151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1110
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9124: real time    0.9131
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0269: real time    1.0527

 eigenvalue-minimisations  :   436
 total energy-change (2. order) :-0.4903359E-07  (-0.1099786E-06)
 number of electron     249.9999970 magnetization 
 augmentation part        2.0672796 magnetization 

  free energy =  -0.460444362619E+03  energy without entropy=  -0.460199340242E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3351: real time    0.3354
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.47128  -624.03411  -624.49922    -1.65554    -0.07151     0.26834
  Hartree     3.00920     7.93832     6.52437    -0.30309     0.13420    -0.36770
  E(xc)    -439.68289  -439.72103  -439.75060     0.04217    -0.01543     0.06024
  Local      26.18371    16.52486    17.62082     1.94224    -0.77544     1.70071
  n-local   377.98343   377.98343   377.98343     0.00000     0.00000     0.00000
  augment    17.19800    17.19800    17.19800     0.00000     0.00000     0.00000
  Kinetic   620.45436   622.42442   623.30319    -0.53185     0.17652    -1.34928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.76303    10.40239    10.46850    -0.50607    -0.55166     0.31232
  in kB       2.75159     3.26635     3.28710    -0.15891    -0.17322     0.09807
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.99 kB
  Total+kin.     4.756       4.950       5.264      -0.059      -0.149       0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.44436262 eV

  energy  without entropy=     -460.19934024  energy(sigma->0) =     -460.32185143
 
 d Force = 0.4968836E-02[-0.115E-01, 0.214E-01]  d Energy = 0.4957328E-02 0.115E-04
 d Force =-0.2254595E-01[-0.563E-01, 0.112E-01]  d Ewald  =-0.2254678E-01 0.837E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2071


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.444363  see above
  kinetic energy EKIN   =         9.045780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.05 K)
  nose potential ES     =        -9.959994
  nose kinetic   EPS    =         0.006472
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352104 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5616
    FEWALD:  cpu time    0.0241: real time    0.0244

 real space projection operators:
  total allocation   :       6399.69 KBytes
  max/ min on nodes  :        803.52        797.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0328: real time    6.4188


--------------------------------------- Iteration   3861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5969: real time    1.5973
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7718: real time    1.8103

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.9679724E-02  (-0.7913028E-04)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0672284 magnetization 

  free energy =  -0.460454042294E+03  energy without entropy=  -0.460209051493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0833: real time    1.0836
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2741: real time    1.2971

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9362529E-05  (-0.9341687E-05)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0672133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099

  free energy =  -0.460454051657E+03  energy without entropy=  -0.460209062610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1017: real time    0.1213
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9454: real time    0.9455
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0755: real time    1.0970

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.8130837E-07  (-0.1642116E-06)
 number of electron     249.9999971 magnetization 
 augmentation part        2.0672133 magnetization 

  free energy =  -0.460454051738E+03  energy without entropy=  -0.460209061897E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2946: real time    0.3011
    FORHAR:  cpu time    0.2273: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.52810  -623.93872  -624.52762    -1.65377    -0.08847     0.24949
  Hartree     3.00907     7.95970     6.52374    -0.24358     0.12335    -0.32039
  E(xc)    -439.67489  -439.72120  -439.74868     0.04293    -0.01959     0.05849
  Local      26.21107    16.42998    17.66977     1.82540    -0.80843     1.58546
  n-local   377.97453   377.97453   377.97453     0.00000     0.00000     0.00000
  augment    17.19745    17.19745    17.19745     0.00000     0.00000     0.00000
  Kinetic   620.44772   622.51457   623.18325    -0.53891     0.27835    -1.27603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.72535    10.50482    10.36094    -0.56793    -0.51480     0.29703
  in kB       2.73976     3.29851     3.25333    -0.17833    -0.16165     0.09327
  external pressure =        3.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      5.00 kB
  Total+kin.     4.750       4.997       5.247      -0.077      -0.131       0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.45405174 eV

  energy  without entropy=     -460.20906190  energy(sigma->0) =     -460.33155682
 
 d Force = 0.9700668E-02[-0.690E-02, 0.263E-01]  d Energy = 0.9689119E-02 0.115E-04
 d Force =-0.1017686E-01[-0.443E-01, 0.239E-01]  d Ewald  =-0.1017734E-01 0.486E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.454052  see above
  kinetic energy EKIN   =         9.114380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.18 K)
  nose potential ES     =       -10.023077
  nose kinetic   EPS    =         0.010207
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352542 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5690
    FEWALD:  cpu time    0.0236: real time    0.0240

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        803.79        797.54

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0998: real time    6.5059


--------------------------------------- Iteration   3862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1228
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6037: real time    1.6040
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7795: real time    1.8219

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1401358E-01  (-0.8054172E-04)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0671390 magnetization 

  free energy =  -0.460468065239E+03  energy without entropy=  -0.460223039662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2622: real time    1.2838

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8793584E-05  (-0.8792219E-05)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0671202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  0.6865

  free energy =  -0.460468074032E+03  energy without entropy=  -0.460223049827E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.1154
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0090: real time    1.0093
       DOS:  cpu time    0.0023: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.1296: real time    1.1554

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8804500E-07  (-0.1429564E-06)
 number of electron     249.9999975 magnetization 
 augmentation part        2.0671202 magnetization 

  free energy =  -0.460468074120E+03  energy without entropy=  -0.460223050280E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.59635  -623.83701  -624.56228    -1.64044    -0.11173     0.22590
  Hartree     3.00869     7.97828     6.51889    -0.18360     0.10952    -0.27376
  E(xc)    -439.66724  -439.72225  -439.74669     0.04336    -0.02353     0.05641
  Local      26.24270    16.33548    17.73532     1.70192    -0.82925     1.46705
  n-local   377.95538   377.95538   377.95538     0.00000     0.00000     0.00000
  augment    17.19668    17.19668    17.19668     0.00000     0.00000     0.00000
  Kinetic   620.44116   622.60187   623.05709    -0.54024     0.37501    -1.19416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66953    10.59693    10.24289    -0.61900    -0.47997     0.28144
  in kB       2.72223     3.32743     3.21626    -0.19436    -0.15071     0.08837
  external pressure =        3.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      5.01 kB
  Total+kin.     4.741       5.046       5.230      -0.092      -0.114       0.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.46807412 eV

  energy  without entropy=     -460.22305028  energy(sigma->0) =     -460.34556220
 
 d Force = 0.1402395E-01[-0.273E-02, 0.308E-01]  d Energy = 0.1402238E-01 0.157E-05
 d Force = 0.1206085E-02[-0.333E-01, 0.357E-01]  d Ewald  = 0.1205703E-02 0.382E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2680


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.468074  see above
  kinetic energy EKIN   =         9.200371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.85 K)
  nose potential ES     =       -10.099520
  nose kinetic   EPS    =         0.014125
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353099 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.5929
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        804.10        797.19

    ORTHCH:  cpu time    0.1018: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1653: real time    6.6319


--------------------------------------- Iteration   3863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1177
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5939: real time    1.5941
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7693: real time    1.8065

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1785692E-01  (-0.8421067E-04)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0670233 magnetization 

  free energy =  -0.460485930957E+03  energy without entropy=  -0.460240802848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2603: real time    1.2780

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9999933E-05  (-0.9967367E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0669997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6139
  0.6139

  free energy =  -0.460485940957E+03  energy without entropy=  -0.460240817218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1183
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9608: real time    0.9611
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0899: real time    1.1081

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.9306495E-07  (-0.1684687E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0669997 magnetization 

  free energy =  -0.460485941050E+03  energy without entropy=  -0.460240815830E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3340: real time    0.3344
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2955
    FORHAR:  cpu time    0.2264: real time    0.2265
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.67487  -623.72946  -624.60271    -1.61535    -0.14146     0.19838
  Hartree     3.01060     7.99360     6.50723    -0.12357     0.09308    -0.22774
  E(xc)    -439.66046  -439.72410  -439.74400     0.04345    -0.02720     0.05399
  Local      26.27509    16.24193    17.81944     1.57270    -0.83816     1.34510
  n-local   377.93044   377.93044   377.93044     0.00000     0.00000     0.00000
  augment    17.19567    17.19567    17.19567     0.00000     0.00000     0.00000
  Kinetic   620.43599   622.68658   622.92439    -0.53588     0.46597    -1.10416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.60097    10.68316    10.11896    -0.65864    -0.44777     0.26557
  in kB       2.70070     3.35451     3.17735    -0.20681    -0.14060     0.08339
  external pressure =        3.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      5.01 kB
  Total+kin.     4.731       5.098       5.214      -0.104      -0.099       0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.48594105 eV

  energy  without entropy=     -460.24081583  energy(sigma->0) =     -460.36337844
 
 d Force = 0.1788017E-01[ 0.949E-03, 0.348E-01]  d Energy = 0.1786693E-01 0.132E-04
 d Force = 0.1140579E-01[-0.236E-01, 0.464E-01]  d Ewald  = 0.1140610E-01-0.313E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1416: real time    0.2018


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.485941  see above
  kinetic energy EKIN   =         9.301628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.00 K)
  nose potential ES     =       -10.187202
  nose kinetic   EPS    =         0.017775
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353740 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3743: real time    0.5714
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.03 KBytes
  max/ min on nodes  :        804.14        797.54

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1050: real time    6.4918


--------------------------------------- Iteration   3864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1235
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    1.5897: real time    1.5899
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7647: real time    1.8085

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2107868E-01  (-0.9395648E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0668738 magnetization 

  free energy =  -0.460507019634E+03  energy without entropy=  -0.460261725546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1172
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0496: real time    1.0498
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2400: real time    1.2600

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1373489E-04  (-0.1371632E-04)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0668539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.6268

  free energy =  -0.460507033369E+03  energy without entropy=  -0.460261740517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1138
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.0415: real time    1.0417
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1657: real time    1.1828

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.1476546E-06  (-0.2180773E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0668539 magnetization 

  free energy =  -0.460507033516E+03  energy without entropy=  -0.460261740152E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2161: real time    0.2161
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.76231  -623.61667  -624.64829    -1.57845    -0.17777     0.16781
  Hartree     3.01257     8.00587     6.49282    -0.06406     0.07408    -0.18203
  E(xc)    -439.65459  -439.72626  -439.74008     0.04318    -0.03058     0.05120
  Local      26.30968    16.14939    17.91677     1.43867    -0.83527     1.21894
  n-local   377.90513   377.90513   377.90513     0.00000     0.00000     0.00000
  augment    17.19445    17.19445    17.19445     0.00000     0.00000     0.00000
  Kinetic   620.43340   622.76869   622.78578    -0.52520     0.55112    -1.00645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52683    10.76911     9.99508    -0.68586    -0.41842     0.24947
  in kB       2.67742     3.38149     3.13845    -0.21536    -0.13138     0.07833
  external pressure =        3.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      5.03 kB
  Total+kin.     4.721       5.154       5.201      -0.111      -0.085       0.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50703352 eV

  energy  without entropy=     -460.26174015  energy(sigma->0) =     -460.38438683
 
 d Force = 0.2109464E-01[ 0.386E-02, 0.383E-01]  d Energy = 0.2109247E-01 0.217E-05
 d Force = 0.2023136E-01[-0.153E-01, 0.558E-01]  d Ewald  = 0.2023223E-01-0.875E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.507034  see above
  kinetic energy EKIN   =         9.415464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.53 K)
  nose potential ES     =       -10.283623
  nose kinetic   EPS    =         0.020724
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354469 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5647
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        804.22        797.70

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1632: real time    6.5328


--------------------------------------- Iteration   3865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1242
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.6133: real time    1.6135
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0580: real time    0.0584
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7876: real time    1.8317

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2358499E-01  (-0.1016067E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0667115 magnetization 

  free energy =  -0.460530618355E+03  energy without entropy=  -0.460285093221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1108
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2769

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1167434E-04  (-0.1164605E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0666931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.460530630030E+03  energy without entropy=  -0.460285107353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0626: real time    1.0629
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1903: real time    1.2068

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1213984E-06  (-0.1878890E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0666931 magnetization 

  free energy =  -0.460530630151E+03  energy without entropy=  -0.460285106724E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1249
    FORCOR:  cpu time    0.2941: real time    0.2944
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.85712  -623.49939  -624.69829    -1.52980    -0.22063     0.13511
  Hartree     3.01773     8.01487     6.47230    -0.00565     0.05299    -0.13676
  E(xc)    -439.64940  -439.72804  -439.73445     0.04265    -0.03363     0.04804
  Local      26.34211    16.05827    18.02978     1.30111    -0.82111     1.08844
  n-local   377.87303   377.87303   377.87303     0.00000     0.00000     0.00000
  augment    17.19311    17.19311    17.19311     0.00000     0.00000     0.00000
  Kinetic   620.43485   622.84879   622.64079    -0.50849     0.62993    -0.90160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.44281    10.84915     9.86479    -0.70019    -0.39245     0.23324
  in kB       2.65104     3.40663     3.09754    -0.21986    -0.12323     0.07324
  external pressure =        3.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      5.04 kB
  Total+kin.     4.710       5.212       5.187      -0.115      -0.073       0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.53063015 eV

  energy  without entropy=     -460.28510672  energy(sigma->0) =     -460.40786844
 
 d Force = 0.2358769E-01[ 0.612E-02, 0.411E-01]  d Energy = 0.2359663E-01-0.894E-05
 d Force = 0.2752698E-01[-0.861E-02, 0.637E-01]  d Ewald  = 0.2752839E-01-0.141E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.530630  see above
  kinetic energy EKIN   =         9.538731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.36 K)
  nose potential ES     =       -10.385975
  nose kinetic   EPS    =         0.022607
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355268 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3784: real time    0.5723
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.28        797.46

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.2260: real time    6.6039


--------------------------------------- Iteration   3866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1186
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5498: real time    1.5502
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7250: real time    1.7628

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2531319E-01  (-0.1044136E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0665380 magnetization 

  free energy =  -0.460555943225E+03  energy without entropy=  -0.460310130484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1156
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0725: real time    1.0727
       DOS:  cpu time    0.0024: real time    0.0038
    CHARGE:  cpu time    0.0588: real time    0.0605
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2630: real time    1.2857

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1013753E-04  (-0.1009676E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0665221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6382
  0.6382

  free energy =  -0.460555953362E+03  energy without entropy=  -0.460310145916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1151
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9402: real time    0.9404
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0664: real time    1.0836

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9189989E-07  (-0.1751538E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0665221 magnetization 

  free energy =  -0.460555953454E+03  energy without entropy=  -0.460310144673E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.95758  -623.37851  -624.75187    -1.46961    -0.26991     0.10128
  Hartree     3.02351     8.02065     6.45057     0.05126     0.03005    -0.09156
  E(xc)    -439.64459  -439.72878  -439.72688     0.04189    -0.03633     0.04450
  Local      26.37399    15.96901    18.15196     1.16086    -0.79616     0.95295
  n-local   377.83724   377.83724   377.83724     0.00000     0.00000     0.00000
  augment    17.19173    17.19173    17.19173     0.00000     0.00000     0.00000
  Kinetic   620.44155   622.92701   622.49043    -0.48539     0.70234    -0.79016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35435    10.92686     9.73168    -0.70098    -0.37001     0.21700
  in kB       2.62326     3.43103     3.05574    -0.22011    -0.11618     0.06814
  external pressure =        3.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.01 kB
  total pressure  =      5.05 kB
  Total+kin.     4.698       5.272       5.172      -0.114      -0.062       0.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.55595345 eV

  energy  without entropy=     -460.31014467  energy(sigma->0) =     -460.43304906
 
 d Force = 0.2534749E-01[ 0.760E-02, 0.431E-01]  d Energy = 0.2532330E-01 0.242E-04
 d Force = 0.3315787E-01[-0.363E-02, 0.699E-01]  d Ewald  = 0.3316027E-01-0.239E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1963


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.555953  see above
  kinetic energy EKIN   =         9.667922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.38 K)
  nose potential ES     =       -10.491215
  nose kinetic   EPS    =         0.023178
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356068 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5649
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6403.12 KBytes
  max/ min on nodes  :        803.52        797.50

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0491: real time    6.4119


--------------------------------------- Iteration   3867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1219
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5611: real time    1.5613
       DOS:  cpu time    0.0024: real time    0.0059
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7356: real time    1.7810

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2624311E-01  (-0.1166433E-03)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0663656 magnetization 

  free energy =  -0.460582196471E+03  energy without entropy=  -0.460336053026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1154
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0624: real time    1.0626
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0601
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2516: real time    1.2708

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1566861E-04  (-0.1565288E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0663444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  0.7088

  free energy =  -0.460582212139E+03  energy without entropy=  -0.460336071608E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1137
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0655: real time    1.0657
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1800: real time    1.2088

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1308945E-06  (-0.2468789E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0663444 magnetization 

  free energy =  -0.460582212270E+03  energy without entropy=  -0.460336071594E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1248: real time    0.1249
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.06183  -623.25509  -624.80809    -1.39820    -0.32535     0.06729
  Hartree     3.03372     8.02259     6.42367     0.10634     0.00561    -0.04655
  E(xc)    -439.63997  -439.72810  -439.71733     0.04093    -0.03867     0.04062
  Local      26.39999    15.88270    18.28605     1.01910    -0.76095     0.81253
  n-local   377.79798   377.79798   377.79798     0.00000     0.00000     0.00000
  augment    17.19030    17.19030    17.19030     0.00000     0.00000     0.00000
  Kinetic   620.45515   623.00353   622.33459    -0.45652     0.76776    -0.67288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.26386    11.00243     9.59570    -0.68835    -0.35160     0.20101
  in kB       2.59485     3.45476     3.01304    -0.21614    -0.11040     0.06312
  external pressure =        3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      5.06 kB
  Total+kin.     4.686       5.335       5.157      -0.109      -0.053       0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58221227 eV

  energy  without entropy=     -460.33607159  energy(sigma->0) =     -460.45914193
 
 d Force = 0.2625339E-01[ 0.817E-02, 0.443E-01]  d Energy = 0.2625882E-01-0.542E-05
 d Force = 0.3703337E-01[-0.425E-03, 0.745E-01]  d Ewald  = 0.3703646E-01-0.309E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.582212  see above
  kinetic energy EKIN   =         9.799115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.45 K)
  nose potential ES     =       -10.596155
  nose kinetic   EPS    =         0.022343
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356909 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5622
    FEWALD:  cpu time    0.0240: real time    0.0243

 real space projection operators:
  total allocation   :       6404.49 KBytes
  max/ min on nodes  :        803.63        797.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1540: real time    6.5382


--------------------------------------- Iteration   3868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1238
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5740: real time    1.5744
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0062: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    1.7511: real time    1.7950

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2632115E-01  (-0.9024783E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0661810 magnetization 

  free energy =  -0.460608533288E+03  energy without entropy=  -0.460362022390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1165
    SETDIJ:  cpu time    0.0317: real time    0.0320
     EDDAV:  cpu time    1.0502: real time    1.0504
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2351: real time    1.2650

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8005398E-05  (-0.7988649E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0661603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7528
  0.7528

  free energy =  -0.460608541293E+03  energy without entropy=  -0.460362032815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1040: real time    0.1251
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9094: real time    0.9096
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0416: real time    1.0644

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6059145E-07  (-0.1371284E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0661603 magnetization 

  free energy =  -0.460608541354E+03  energy without entropy=  -0.460362030798E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.16787  -623.13031  -624.86593    -1.31611    -0.38657     0.03415
  Hartree     3.04457     8.02079     6.39798     0.15858    -0.02013    -0.00156
  E(xc)    -439.63548  -439.72599  -439.70601     0.03968    -0.04066     0.03644
  Local      26.42300    15.79993    18.42375     0.87761    -0.71620     0.66685
  n-local   377.76120   377.76120   377.76120     0.00000     0.00000     0.00000
  augment    17.18884    17.18884    17.18884     0.00000     0.00000     0.00000
  Kinetic   620.47647   623.07839   622.17443    -0.42172     0.82634    -0.55035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17924    11.08135     9.46278    -0.66195    -0.33722     0.18553
  in kB       2.56828     3.47954     2.97131    -0.20785    -0.10589     0.05826
  external pressure =        3.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      5.07 kB
  Total+kin.     4.676       5.400       5.142      -0.100      -0.046       0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60854135 eV

  energy  without entropy=     -460.36203080  energy(sigma->0) =     -460.48528608
 
 d Force = 0.2633933E-01[ 0.801E-02, 0.447E-01]  d Energy = 0.2632908E-01 0.102E-04
 d Force = 0.3910177E-01[ 0.966E-03, 0.772E-01]  d Ewald  = 0.3910580E-01-0.403E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1423: real time    0.1945


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.608541  see above
  kinetic energy EKIN   =         9.928200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.46 K)
  nose potential ES     =       -10.697559
  nose kinetic   EPS    =         0.020180
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357719 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3752: real time    0.5209
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        803.63        795.94

    ORTHCH:  cpu time    0.1014: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0172: real time    6.3515


--------------------------------------- Iteration   3869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5463: real time    1.5465
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7212: real time    1.7614

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2553371E-01  (-0.9028746E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0659975 magnetization 

  free energy =  -0.460634075000E+03  energy without entropy=  -0.460387166900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0935: real time    0.1128
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0796: real time    1.0801
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2646: real time    1.2857

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8287369E-05  (-0.8275295E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0659761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7240
  0.7240

  free energy =  -0.460634083287E+03  energy without entropy=  -0.460387179544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1111
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9151: real time    0.9154
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0386: real time    1.0538

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.9017958E-07  (-0.1420788E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0659761 magnetization 

  free energy =  -0.460634083377E+03  energy without entropy=  -0.460387178903E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2944: real time    0.2947
    FORHAR:  cpu time    0.2261: real time    0.2262
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.27366  -623.00555  -624.92429    -1.22398    -0.45305     0.00285
  Hartree     3.06124     8.01502     6.36737     0.20781    -0.04671     0.04339
  E(xc)    -439.63112  -439.72285  -439.69334     0.03817    -0.04230     0.03205
  Local      26.43620    15.72168    18.56991     0.73763    -0.66271     0.51595
  n-local   377.71040   377.71040   377.71040     0.00000     0.00000     0.00000
  augment    17.18737    17.18737    17.18737     0.00000     0.00000     0.00000
  Kinetic   620.50695   623.15173   622.01022    -0.38206     0.87745    -0.42338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08589    11.14631     9.31615    -0.62242    -0.32733     0.17085
  in kB       2.53897     3.49994     2.92527    -0.19544    -0.10278     0.05365
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      5.08 kB
  Total+kin.     4.661       5.460       5.121      -0.086      -0.041       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.63408338 eV

  energy  without entropy=     -460.38717890  energy(sigma->0) =     -460.51063114
 
 d Force = 0.2555333E-01[ 0.685E-02, 0.443E-01]  d Energy = 0.2554202E-01 0.113E-04
 d Force = 0.3937670E-01[ 0.578E-03, 0.782E-01]  d Ewald  = 0.3938133E-01-0.462E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1869


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.634083  see above
  kinetic energy EKIN   =        10.050902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.28 K)
  nose potential ES     =       -10.792241
  nose kinetic   EPS    =         0.016936
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358487 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3751: real time    0.5256
    FEWALD:  cpu time    0.0228: real time    0.0229

 real space projection operators:
  total allocation   :       6400.51 KBytes
  max/ min on nodes  :        803.95        795.98

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0058: real time    6.3198


--------------------------------------- Iteration   3870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.4979: real time    1.4983
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6726: real time    1.7110

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2385811E-01  (-0.9142349E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0658165 magnetization 

  free energy =  -0.460657941395E+03  energy without entropy=  -0.460410625652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1150
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0576: real time    1.0578
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2448: real time    1.2654

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7600904E-05  (-0.7575683E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0657987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  0.7657

  free energy =  -0.460657948996E+03  energy without entropy=  -0.460410638249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0957: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9167: real time    0.9169
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0406: real time    1.0592

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.6030086E-07  (-0.1384638E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0657987 magnetization 

  free energy =  -0.460657949056E+03  energy without entropy=  -0.460410636350E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3347: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2942: real time    0.2944
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.37710  -622.88226  -624.98204    -1.12265    -0.52417    -0.02567
  Hartree     3.07886     8.00514     6.34014     0.25331    -0.07387     0.08837
  E(xc)    -439.62689  -439.71943  -439.68000     0.03641    -0.04361     0.02746
  Local      26.44358    15.64918    18.71391     0.60071    -0.60153     0.35992
  n-local   377.67165   377.67165   377.67165     0.00000     0.00000     0.00000
  augment    17.18596    17.18596    17.18596     0.00000     0.00000     0.00000
  Kinetic   620.54675   623.22329   621.84419    -0.33756     0.92139    -0.29284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01132    11.22204     9.18232    -0.56977    -0.32178     0.15725
  in kB       2.51555     3.52371     2.88324    -0.17891    -0.10104     0.04938
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      5.09 kB
  Total+kin.     4.650       5.524       5.101      -0.069      -0.038       0.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65794906 eV

  energy  without entropy=     -460.41063635  energy(sigma->0) =     -460.53429270
 
 d Force = 0.2385055E-01[ 0.486E-02, 0.428E-01]  d Energy = 0.2386568E-01-0.151E-04
 d Force = 0.3791070E-01[-0.152E-02, 0.773E-01]  d Ewald  = 0.3791607E-01-0.537E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1959


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.657949  see above
  kinetic energy EKIN   =        10.162910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.76 K)
  nose potential ES     =       -10.877175
  nose kinetic   EPS    =         0.013000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359215 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5770
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6401.56 KBytes
  max/ min on nodes  :        804.57        796.45

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9505: real time    6.3181


--------------------------------------- Iteration   3871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5464: real time    1.5466
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7211: real time    1.7582

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2138818E-01  (-0.9891238E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0656518 magnetization 

  free energy =  -0.460679337175E+03  energy without entropy=  -0.460431616202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1141
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0966: real time    1.0968
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2853: real time    1.3046

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.7318917E-05  (-0.7304942E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0656338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7237
  0.7237

  free energy =  -0.460679344494E+03  energy without entropy=  -0.460431623763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9304: real time    0.9308
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0559: real time    1.0756

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7437484E-07  (-0.1250235E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0656338 magnetization 

  free energy =  -0.460679344568E+03  energy without entropy=  -0.460431625442E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3346: real time    0.3349
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2274: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -629.47611  -622.76207  -625.03804    -1.01308    -0.59915    -0.05049
  Hartree     3.10287     7.99137     6.30937     0.29475    -0.10100     0.13337
  E(xc)    -439.62274  -439.71662  -439.66678     0.03449    -0.04455     0.02267
  Local      26.43813    15.58325    18.86140     0.46835    -0.53382     0.19906
  n-local   377.63574   377.63574   377.63574     0.00000     0.00000     0.00000
  augment    17.18464    17.18464    17.18464     0.00000     0.00000     0.00000
  Kinetic   620.59727   623.29306   621.67660    -0.28961     0.95756    -0.15967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94832    11.29789     9.05143    -0.50510    -0.32097     0.14494
  in kB       2.49577     3.54753     2.84214    -0.15860    -0.10078     0.04551
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      5.10 kB
  Total+kin.     4.640       5.586       5.078      -0.049      -0.037       0.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.67934457 eV

  energy  without entropy=     -460.43162544  energy(sigma->0) =     -460.55548501
 
 d Force = 0.2139008E-01[ 0.217E-02, 0.406E-01]  d Energy = 0.2139551E-01-0.543E-05
 d Force = 0.3481137E-01[-0.519E-02, 0.748E-01]  d Ewald  = 0.3481747E-01-0.610E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.679345  see above
  kinetic energy EKIN   =        10.260239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.78 K)
  nose potential ES     =       -10.949599
  nose kinetic   EPS    =         0.008865
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359839 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.5826
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.34 KBytes
  max/ min on nodes  :        804.57        796.64

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0463: real time    6.4314


--------------------------------------- Iteration   3872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1188
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.4844: real time    1.4850
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6592: real time    1.6980

 eigenvalue-minimisations  :   836
 total energy-change (2. order) :-0.1817769E-01  (-0.1071763E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0655027 magnetization 

  free energy =  -0.460697522180E+03  energy without entropy=  -0.460449405039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0835: real time    1.0837
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2724: real time    1.2892

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5208904E-05  (-0.5154522E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0654859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.460697527388E+03  energy without entropy=  -0.460449415393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1382
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8814: real time    0.8816
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9950: real time    1.0491

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.5775746E-08  (-0.1159552E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0654859 magnetization 

  free energy =  -0.460697527383E+03  energy without entropy=  -0.460449412367E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2263: real time    0.2264
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.56862  -622.64670  -625.09117    -0.89640    -0.67714    -0.07076
  Hartree     3.12829     7.97309     6.28329     0.33152    -0.12779     0.17855
  E(xc)    -439.61856  -439.71521  -439.65458     0.03243    -0.04512     0.01769
  Local      26.42414    15.52585    19.00179     0.34207    -0.46087     0.03363
  n-local   377.60028   377.60028   377.60028     0.00000     0.00000     0.00000
  augment    17.18347    17.18347    17.18347     0.00000     0.00000     0.00000
  Kinetic   620.65823   623.36060   621.50973    -0.23856     0.98646    -0.02500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.89573    11.36990     8.92131    -0.42894    -0.32447     0.13411
  in kB       2.47925     3.57014     2.80129    -0.13469    -0.10188     0.04211
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      5.11 kB
  Total+kin.     4.630       5.645       5.051      -0.025      -0.038       0.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69752738 eV

  energy  without entropy=     -460.44941237  energy(sigma->0) =     -460.57346987
 
 d Force = 0.1818998E-01[-0.133E-02, 0.377E-01]  d Energy = 0.1818281E-01 0.716E-05
 d Force = 0.3025764E-01[-0.103E-01, 0.708E-01]  d Ewald  = 0.3026457E-01-0.693E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.697527  see above
  kinetic energy EKIN   =        10.339241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.23 K)
  nose potential ES     =       -11.007110
  nose kinetic   EPS    =         0.005060
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360337 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3737: real time    0.5711
    FEWALD:  cpu time    0.0230: real time    0.0234

 real space projection operators:
  total allocation   :       6405.27 KBytes
  max/ min on nodes  :        805.31        797.42

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9043: real time    6.3182


--------------------------------------- Iteration   3873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1193
    SETDIJ:  cpu time    0.0338: real time    0.0342
     EDDAV:  cpu time    1.5748: real time    1.5755
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7577: real time    1.7969

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1432592E-01  (-0.1259854E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0653724 magnetization 

  free energy =  -0.460711853309E+03  energy without entropy=  -0.460463365501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1131
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0729: real time    1.0735
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2629: real time    1.2794

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7031028E-05  (-0.7025715E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0653627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  0.8011

  free energy =  -0.460711860340E+03  energy without entropy=  -0.460463373652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1080
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.9076: real time    0.9080
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0202: real time    1.0458

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.6873006E-07  (-0.1168030E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0653627 magnetization 

  free energy =  -0.460711860409E+03  energy without entropy=  -0.460463375769E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2160: real time    0.2160
    FORNL :  cpu time    0.3356: real time    0.3361
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2953: real time    0.2961
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.65268  -622.53791  -625.14035    -0.77384    -0.75718    -0.08575
  Hartree     3.16054     7.95063     6.25551     0.36335    -0.15375     0.22370
  E(xc)    -439.61429  -439.71564  -439.64409     0.03025    -0.04530     0.01258
  Local      26.39479    15.47786    19.14020     0.22331    -0.38393    -0.13566
  n-local   377.57289   377.57289   377.57289     0.00000     0.00000     0.00000
  augment    17.18250    17.18250    17.18250     0.00000     0.00000     0.00000
  Kinetic   620.73064   623.42567   621.34431    -0.18587     1.00777     0.11015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86290    11.44452     8.79948    -0.34280    -0.33239     0.12502
  in kB       2.46895     3.59357     2.76303    -0.10764    -0.10437     0.03926
  external pressure =        2.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.11 kB
  Total+kin.     4.622       5.700       5.021       0.002      -0.042       0.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71186041 eV

  energy  without entropy=     -460.46337577  energy(sigma->0) =     -460.58761809
 
 d Force = 0.1435147E-01[-0.532E-02, 0.340E-01]  d Energy = 0.1433303E-01 0.184E-04
 d Force = 0.2445305E-01[-0.165E-01, 0.654E-01]  d Ewald  = 0.2446073E-01-0.768E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1978


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.711860  see above
  kinetic energy EKIN   =        10.396849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.02 K)
  nose potential ES     =       -11.047762
  nose kinetic   EPS    =         0.002086
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360688 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3802: real time    0.5773
    FEWALD:  cpu time    0.0233: real time    0.0236

 real space projection operators:
  total allocation   :       6404.92 KBytes
  max/ min on nodes  :        804.69        797.19

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0365: real time    6.4198


--------------------------------------- Iteration   3874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1203
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5408: real time    1.5413
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7163: real time    1.7571

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1010518E-01  (-0.1454364E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0652721 magnetization 

  free energy =  -0.460721965520E+03  energy without entropy=  -0.460473138492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0853: real time    1.0855
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.2945

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8714891E-05  (-0.8658973E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0652592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6027
  0.6027

  free energy =  -0.460721974234E+03  energy without entropy=  -0.460473155788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1131
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9801: real time    0.9803
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1055: real time    1.1225

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.3543028E-07  (-0.1688079E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0652592 magnetization 

  free energy =  -0.460721974270E+03  energy without entropy=  -0.460473151540E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.72650  -622.43751  -625.18461    -0.64676    -0.83825    -0.09478
  Hartree     3.19416     7.92305     6.23420     0.38977    -0.17857     0.26869
  E(xc)    -439.60996  -439.71797  -439.63585     0.02795    -0.04509     0.00743
  Local      26.35531    15.44149    19.26627     0.11349    -0.30435    -0.30793
  n-local   377.53974   377.53974   377.53974     0.00000     0.00000     0.00000
  augment    17.18168    17.18168    17.18168     0.00000     0.00000     0.00000
  Kinetic   620.81304   623.48796   621.18267    -0.13214     1.02206     0.24446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.83598    11.50693     8.67260    -0.24769    -0.34420     0.11785
  in kB       2.46049     3.61317     2.72319    -0.07778    -0.10808     0.03701
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.11 kB
  Total+kin.     4.611       5.748       4.984       0.031      -0.047       0.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72197427 eV

  energy  without entropy=     -460.47315154  energy(sigma->0) =     -460.59756291
 
 d Force = 0.1010455E-01[-0.968E-02, 0.299E-01]  d Energy = 0.1011386E-01-0.931E-05
 d Force = 0.1767484E-01[-0.236E-01, 0.589E-01]  d Ewald  = 0.1768299E-01-0.815E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2080


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.721974  see above
  kinetic energy EKIN   =        10.430844
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.08 K)
  nose potential ES     =       -11.070133
  nose kinetic   EPS    =         0.000345
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360918 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.5631
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6406.52 KBytes
  max/ min on nodes  :        805.31        797.15

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0737: real time    6.4564


--------------------------------------- Iteration   3875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1188
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6241: real time    1.6245
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7989: real time    1.8381

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5541788E-02  (-0.1519346E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651902 magnetization 

  free energy =  -0.460727516023E+03  energy without entropy=  -0.460478399042E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1116
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0853: real time    1.0855
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2707: real time    1.2906

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8431152E-05  (-0.8429307E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  0.7776

  free energy =  -0.460727524454E+03  energy without entropy=  -0.460478403374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1135
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9739: real time    0.9741
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0974: real time    1.1156

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8609550E-07  (-0.1380003E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651808 magnetization 

  free energy =  -0.460727524540E+03  energy without entropy=  -0.460478407378E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.78845  -622.34731  -625.22308    -0.51661    -0.91927    -0.09732
  Hartree     3.23488     7.89101     6.21193     0.41059    -0.20177     0.31342
  E(xc)    -439.60586  -439.72179  -439.63000     0.02559    -0.04454     0.00233
  Local      26.29908    15.41733    19.38643     0.01394    -0.22352    -0.48233
  n-local   377.51359   377.51359   377.51359     0.00000     0.00000     0.00000
  augment    17.18105    17.18105    17.18105     0.00000     0.00000     0.00000
  Kinetic   620.90564   623.54710   621.02540    -0.07891     1.02921     0.37679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.82844    11.56949     8.55382    -0.14540    -0.35989     0.11289
  in kB       2.45813     3.63282     2.68590    -0.04566    -0.11300     0.03545
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.11 kB
  Total+kin.     4.603       5.790       4.944       0.062      -0.053       0.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72752454 eV

  energy  without entropy=     -460.47840738  energy(sigma->0) =     -460.60296596
 
 d Force = 0.5570492E-02[-0.143E-01, 0.254E-01]  d Energy = 0.5550270E-02 0.202E-04
 d Force = 0.1021638E-01[-0.312E-01, 0.517E-01]  d Ewald  = 0.1022500E-01-0.862E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1967


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.727525  see above
  kinetic energy EKIN   =        10.439860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.36 K)
  nose potential ES     =       -11.073385
  nose kinetic   EPS    =         0.000087
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360962 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3778: real time    0.5728
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6407.62 KBytes
  max/ min on nodes  :        805.51        797.42

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1491: real time    6.5250


--------------------------------------- Iteration   3876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1228
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5038: real time    1.5042
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0582: real time    0.0587
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6803: real time    1.7210

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.8844208E-03  (-0.1479330E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0651306 magnetization 

  free energy =  -0.460728408875E+03  energy without entropy=  -0.460479039844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0812: real time    1.0814
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2697: real time    1.2895

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6987743E-05  (-0.6944522E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0651263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.460728415862E+03  energy without entropy=  -0.460479053498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1045
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9010: real time    0.9012
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0125: real time    1.0348

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.3472860E-07  (-0.1432771E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0651263 magnetization 

  free energy =  -0.460728415897E+03  energy without entropy=  -0.460479049287E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.83711  -622.26907  -625.25507    -0.38487    -0.99918    -0.09295
  Hartree     3.27695     7.85406     6.19719     0.42551    -0.22303     0.35770
  E(xc)    -439.60236  -439.72643  -439.62641     0.02318    -0.04373    -0.00265
  Local      26.23205    15.40703    19.49029    -0.07431    -0.14286    -0.65770
  n-local   377.48944   377.48944   377.48944     0.00000     0.00000     0.00000
  augment    17.18058    17.18058    17.18058     0.00000     0.00000     0.00000
  Kinetic   621.00649   623.60319   620.87480    -0.02669     1.02996     0.50572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.83454    11.62731     8.43932    -0.03718    -0.37885     0.11012
  in kB       2.46004     3.65097     2.64994    -0.01168    -0.11896     0.03458
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      5.11 kB
  Total+kin.     4.594       5.826       4.899       0.094      -0.062       0.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72841590 eV

  energy  without entropy=     -460.47904929  energy(sigma->0) =     -460.60373259
 
 d Force = 0.8565209E-03[-0.191E-01, 0.208E-01]  d Energy = 0.8913572E-03-0.348E-04
 d Force = 0.2414234E-02[-0.391E-01, 0.439E-01]  d Ewald  = 0.2423455E-02-0.922E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2009


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.728416  see above
  kinetic energy EKIN   =        10.423438
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.85 K)
  nose potential ES     =       -11.057295
  nose kinetic   EPS    =         0.001372
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360901 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5631
    FEWALD:  cpu time    0.0237: real time    0.0339

 real space projection operators:
  total allocation   :       6407.97 KBytes
  max/ min on nodes  :        806.17        796.37

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9606: real time    6.3795


--------------------------------------- Iteration   3877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1189
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5967: real time    1.5970
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7716: real time    1.8105

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.3778557E-02  (-0.1562732E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0651062 magnetization 

  free energy =  -0.460724637305E+03  energy without entropy=  -0.460475068193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1120
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0610: real time    1.0613
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2673

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1163133E-04  (-0.1164998E-04)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0651015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  0.7949

  free energy =  -0.460724648937E+03  energy without entropy=  -0.460475083583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0295: real time    1.0297
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1538: real time    1.1709

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1195926E-06  (-0.1856322E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0651015 magnetization 

  free energy =  -0.460724649056E+03  energy without entropy=  -0.460475085178E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.87131  -622.20447  -625.28008    -0.25308    -1.07691    -0.08137
  Hartree     3.32615     7.81268     6.18197     0.43466    -0.24196     0.40132
  E(xc)    -439.60003  -439.73114  -439.62466     0.02079    -0.04272    -0.00753
  Local      26.14798    15.41127    19.58519    -0.15052    -0.06376    -0.83286
  n-local   377.46681   377.46681   377.46681     0.00000     0.00000     0.00000
  augment    17.18033    17.18033    17.18033     0.00000     0.00000     0.00000
  Kinetic   621.11508   623.65569   620.73153     0.02302     1.02448     0.63003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.85352    11.67968     8.32961     0.07487    -0.40089     0.10959
  in kB       2.46600     3.66741     2.61549     0.02351    -0.12588     0.03441
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      5.10 kB
  Total+kin.     4.585       5.853       4.850       0.127      -0.072       0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72464906 eV

  energy  without entropy=     -460.47508518  energy(sigma->0) =     -460.59986712
 
 d Force =-0.3764243E-02[-0.235E-01, 0.160E-01]  d Energy =-0.3766841E-02 0.260E-05
 d Force =-0.5399027E-02[-0.469E-01, 0.361E-01]  d Ewald  =-0.5389274E-02-0.975E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2129


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.724649  see above
  kinetic energy EKIN   =        10.382208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.57 K)
  nose potential ES     =       -11.022268
  nose kinetic   EPS    =         0.004064
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360645 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5646
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6406.05 KBytes
  max/ min on nodes  :        805.74        795.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.1614: real time    6.5471


--------------------------------------- Iteration   3878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.6017: real time    1.6020
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7768: real time    1.8129

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.8118871E-02  (-0.1496981E-03)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0650959 magnetization 

  free energy =  -0.460716530066E+03  energy without entropy=  -0.460466803280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0948: real time    1.0950
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2855: real time    1.3069

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8658395E-05  (-0.8633910E-05)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0650911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

  free energy =  -0.460716538725E+03  energy without entropy=  -0.460466827964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0908: real time    0.1137
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0184: real time    1.0186
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1375: real time    1.1603

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.4982212E-07  (-0.1614460E-06)
 number of electron     250.0000007 magnetization 
 augmentation part        2.0650911 magnetization 

  free energy =  -0.460716538774E+03  energy without entropy=  -0.460466820108E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3363: real time    0.3365
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.89014  -622.15508  -625.29778    -0.12275    -1.15144    -0.06240
  Hartree     3.37569     7.76537     6.17606     0.43776    -0.25831     0.44415
  E(xc)    -439.59936  -439.73537  -439.62419     0.01841    -0.04155    -0.01236
  Local      26.05441    15.43277    19.65968    -0.21386     0.01243    -1.00659
  n-local   377.44207   377.44207   377.44207     0.00000     0.00000     0.00000
  augment    17.18022    17.18022    17.18022     0.00000     0.00000     0.00000
  Kinetic   621.22874   623.70410   620.59802     0.06987     1.01359     0.74818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.88013    11.72259     8.22261     0.18944    -0.42528     0.11098
  in kB       2.47436     3.68089     2.58189     0.05948    -0.13354     0.03485
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      5.08 kB
  Total+kin.     4.575       5.873       4.796       0.161      -0.083       0.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71653877 eV

  energy  without entropy=     -460.46682011  energy(sigma->0) =     -460.59167944
 
 d Force =-0.8151992E-02[-0.279E-01, 0.116E-01]  d Energy =-0.8110282E-02-0.417E-04
 d Force =-0.1288479E-01[-0.542E-01, 0.284E-01]  d Ewald  =-0.1287448E-01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2020


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.716539  see above
  kinetic energy EKIN   =        10.317731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.57 K)
  nose potential ES     =       -10.969322
  nose kinetic   EPS    =         0.007844
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360285 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5522
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6404.96 KBytes
  max/ min on nodes  :        805.78        794.77

    ORTHCH:  cpu time    0.1022: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1842: real time    6.5481


--------------------------------------- Iteration   3879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1180
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5403: real time    1.5405
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7156: real time    1.7535

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1220151E-01  (-0.1444494E-03)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0650945 magnetization 

  free energy =  -0.460704337216E+03  energy without entropy=  -0.460454506120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0972: real time    0.1116
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0714: real time    1.0717
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2608: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7995282E-05  (-0.7994055E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  0.8033

  free energy =  -0.460704345211E+03  energy without entropy=  -0.460454512316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9537: real time    0.9539
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0801: real time    1.0982

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8767347E-07  (-0.1391320E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0651018 magnetization 

  free energy =  -0.460704345299E+03  energy without entropy=  -0.460454515926E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1248: real time    0.1249
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.89295  -622.12230  -625.30805     0.00464    -1.22183    -0.03600
  Hartree     3.43221     7.71363     6.16954     0.43499    -0.27185     0.48598
  E(xc)    -439.60082  -439.73877  -439.62425     0.01608    -0.04016    -0.01715
  Local      25.94451    15.47109    19.72361    -0.26379     0.08461    -1.17757
  n-local   377.42274   377.42274   377.42274     0.00000     0.00000     0.00000
  augment    17.18030    17.18030    17.18030     0.00000     0.00000     0.00000
  Kinetic   621.34665   623.74798   620.47454     0.11253     0.99748     0.85905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.92116    11.76318     8.12695     0.30446    -0.45174     0.11431
  in kB       2.48724     3.69363     2.55186     0.09560    -0.14185     0.03589
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      5.06 kB
  Total+kin.     4.565       5.885       4.741       0.194      -0.095       0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70434530 eV

  energy  without entropy=     -460.45451593  energy(sigma->0) =     -460.57943061
 
 d Force =-0.1222629E-01[-0.318E-01, 0.732E-02]  d Energy =-0.1219348E-01-0.328E-04
 d Force =-0.1970696E-01[-0.608E-01, 0.213E-01]  d Ewald  =-0.1969634E-01-0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2023


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.704345  see above
  kinetic energy EKIN   =        10.232352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.91 K)
  nose potential ES     =       -10.900046
  nose kinetic   EPS    =         0.012255
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359784 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5607
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6402.89 KBytes
  max/ min on nodes  :        805.59        793.91

    ORTHCH:  cpu time    0.1021: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.0433: real time    6.4058


--------------------------------------- Iteration   3880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1187
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5725: real time    1.5727
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7477: real time    1.7864

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1573824E-01  (-0.1439184E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651205 magnetization 

  free energy =  -0.460688606966E+03  energy without entropy=  -0.460438699112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1140
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0612: real time    1.0617
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2472: real time    1.2693

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1252482E-04  (-0.1249963E-04)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479

  free energy =  -0.460688619491E+03  energy without entropy=  -0.460438717395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9943: real time    0.9945
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1211: real time    1.1395

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.9634414E-07  (-0.2279096E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0651305 magnetization 

  free energy =  -0.460688619587E+03  energy without entropy=  -0.460438713033E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0617
    FORLOC:  cpu time    0.2176: real time    0.2177
    FORNL :  cpu time    0.3365: real time    0.3369
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.87941  -622.10736  -625.31097     0.12767    -1.28720    -0.00224
  Hartree     3.48850     7.65588     6.17214     0.42634    -0.28233     0.52638
  E(xc)    -439.60457  -439.74130  -439.62426     0.01380    -0.03853    -0.02179
  Local      25.82652    15.52883    19.76613    -0.30006     0.15150    -1.34426
  n-local   377.40396   377.40396   377.40396     0.00000     0.00000     0.00000
  augment    17.18055    17.18055    17.18055     0.00000     0.00000     0.00000
  Kinetic   621.46593   623.78726   620.36313     0.15083     0.97712     0.96130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.96998    11.79632     8.03919     0.41858    -0.47945     0.11940
  in kB       2.50257     3.70404     2.52430     0.13143    -0.15055     0.03749
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      5.04 kB
  Total+kin.     4.556       5.891       4.683       0.227      -0.107       0.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.68861959 eV

  energy  without entropy=     -460.43871303  energy(sigma->0) =     -460.56366631
 
 d Force =-0.1577425E-01[-0.351E-01, 0.356E-02]  d Energy =-0.1572571E-01-0.485E-04
 d Force =-0.2556959E-01[-0.663E-01, 0.151E-01]  d Ewald  =-0.2555905E-01-0.105E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2017


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.688620  see above
  kinetic energy EKIN   =        10.129219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.71 K)
  nose potential ES     =       -10.816547
  nose kinetic   EPS    =         0.016761
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359186 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5693
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.76 KBytes
  max/ min on nodes  :        804.73        794.18

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1089: real time    6.4792


--------------------------------------- Iteration   3881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1205
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5001: real time    1.5003
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6752: real time    1.7147

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1867679E-01  (-0.1245356E-03)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0651684 magnetization 

  free energy =  -0.460669942696E+03  energy without entropy=  -0.460419993343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1105
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.0704: real time    1.0706
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2570: real time    1.2781

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7125673E-05  (-0.7118596E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0651802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.7399

  free energy =  -0.460669949822E+03  energy without entropy=  -0.460419994820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.9427: real time    0.9430
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0675: real time    1.0835

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4824460E-07  (-0.1357680E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0651802 magnetization 

  free energy =  -0.460669949870E+03  energy without entropy=  -0.460420001233E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -629.84941  -622.11131  -625.30683     0.24503    -1.34681     0.03872
  Hartree     3.55098     7.59347     6.17500     0.41217    -0.28969     0.56523
  E(xc)    -439.61065  -439.74297  -439.62382     0.01159    -0.03669    -0.02614
  Local      25.69411    15.60557    19.79655    -0.32271     0.21231    -1.50556
  n-local   377.38937   377.38937   377.38937     0.00000     0.00000     0.00000
  augment    17.18101    17.18101    17.18101     0.00000     0.00000     0.00000
  Kinetic   621.58570   623.82147   620.26362     0.18376     0.95275     1.05410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02961    11.82510     7.96341     0.52984    -0.50813     0.12634
  in kB       2.52129     3.71308     2.50051     0.16637    -0.15955     0.03967
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      5.02 kB
  Total+kin.     4.548       5.890       4.627       0.259      -0.121       0.282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.66994987 eV

  energy  without entropy=     -460.42000123  energy(sigma->0) =     -460.54497555
 
 d Force =-0.1865064E-01[-0.377E-01, 0.398E-03]  d Energy =-0.1866972E-01 0.191E-04
 d Force =-0.3021842E-01[-0.705E-01, 0.100E-01]  d Ewald  =-0.3020747E-01-0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2058


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.669950  see above
  kinetic energy EKIN   =        10.012068
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.07 K)
  nose potential ES     =       -10.721367
  nose kinetic   EPS    =         0.020818
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358430 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5507
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        805.00        793.67

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9872: real time    6.3441


--------------------------------------- Iteration   3882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5227: real time    1.5228
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6974: real time    1.7351

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2073321E-01  (-0.1117281E-03)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0652214 magnetization 

  free energy =  -0.460649216608E+03  energy without entropy=  -0.460399239192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1141
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0025: real time    0.0039
    CHARGE:  cpu time    0.0589: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2643: real time    1.2829

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6580366E-05  (-0.6555991E-05)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0652316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.460649223188E+03  energy without entropy=  -0.460399255330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9524: real time    0.9526
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0681: real time    1.0953

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.2732077E-07  (-0.1329385E-06)
 number of electron     249.9999997 magnetization 
 augmentation part        2.0652316 magnetization 

  free energy =  -0.460649223215E+03  energy without entropy=  -0.460399249036E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.80310  -622.13495  -625.29604     0.35552    -1.40003     0.08657
  Hartree     3.61315     7.52514     6.18571     0.39262    -0.29382     0.60216
  E(xc)    -439.61880  -439.74391  -439.62295     0.00950    -0.03468    -0.03008
  Local      25.55488    15.70338    19.80688    -0.33191     0.26616    -1.66001
  n-local   377.37865   377.37865   377.37865     0.00000     0.00000     0.00000
  augment    17.18150    17.18150    17.18150     0.00000     0.00000     0.00000
  Kinetic   621.70309   623.85030   620.17724     0.21125     0.92525     1.13626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09789    11.84862     7.89949     0.63699    -0.53713     0.13490
  in kB       2.54273     3.72046     2.48044     0.20001    -0.16866     0.04236
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      5.00 kB
  Total+kin.     4.541       5.883       4.571       0.289      -0.134       0.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.64922322 eV

  energy  without entropy=     -460.39924904  energy(sigma->0) =     -460.52423613
 
 d Force =-0.2074129E-01[-0.395E-01,-0.199E-02]  d Energy =-0.2072665E-01-0.146E-04
 d Force =-0.3345418E-01[-0.732E-01, 0.628E-02]  d Ewald  =-0.3344353E-01-0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1952


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.649223  see above
  kinetic energy EKIN   =         9.885033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.12 K)
  nose potential ES     =       -10.617397
  nose kinetic   EPS    =         0.023944
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357643 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3793: real time    0.5577
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        804.92        793.48

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0158: real time    6.3742


--------------------------------------- Iteration   3883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5504: real time    1.5506
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7253: real time    1.7643

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2206973E-01  (-0.1012141E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0652738 magnetization 

  free energy =  -0.460627153461E+03  energy without entropy=  -0.460377167110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1146
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0724: real time    1.0726
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2483: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5573368E-05  (-0.5546339E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0652902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6889
  0.6889

  free energy =  -0.460627159034E+03  energy without entropy=  -0.460377166434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1129
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.8999: real time    0.9002
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0183: real time    1.0425

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.1369017E-07  (-0.1119790E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0652902 magnetization 

  free energy =  -0.460627159048E+03  energy without entropy=  -0.460377172393E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.74086  -622.17892  -625.27922     0.45809    -1.44636     0.14093
  Hartree     3.67964     7.45167     6.19755     0.36798    -0.29467     0.63687
  E(xc)    -439.62860  -439.74419  -439.62198     0.00763    -0.03255    -0.03361
  Local      25.40468    15.82213    19.80462    -0.32793     0.31241    -1.80630
  n-local   377.36707   377.36707   377.36707     0.00000     0.00000     0.00000
  augment    17.18205    17.18205    17.18205     0.00000     0.00000     0.00000
  Kinetic   621.81711   623.87317   620.10368     0.23275     0.89494     1.20717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.16960    11.86149     7.84229     0.73852    -0.56623     0.14506
  in kB       2.56525     3.72450     2.46247     0.23189    -0.17780     0.04555
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.97 kB
  Total+kin.     4.536       5.870       4.516       0.318      -0.148       0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62715905 eV

  energy  without entropy=     -460.37717239  energy(sigma->0) =     -460.50216572
 
 d Force =-0.2203160E-01[-0.405E-01,-0.355E-02]  d Energy =-0.2206417E-01 0.326E-04
 d Force =-0.3511611E-01[-0.743E-01, 0.406E-02]  d Ewald  =-0.3510525E-01-0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.627159  see above
  kinetic energy EKIN   =         9.752383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.00 K)
  nose potential ES     =       -10.507771
  nose kinetic   EPS    =         0.025776
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356771 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3796: real time    0.5591
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6398.87 KBytes
  max/ min on nodes  :        804.84        793.59

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9807: real time    6.3630


--------------------------------------- Iteration   3884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1196
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5139: real time    1.5141
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6889: real time    1.7288

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.2248137E-01  (-0.1042305E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0653302 magnetization 

  free energy =  -0.460604677663E+03  energy without entropy=  -0.460354676899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0843: real time    1.0846
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2732: real time    1.2929

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5305486E-05  (-0.5305483E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0653453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  0.7432

  free energy =  -0.460604682968E+03  energy without entropy=  -0.460354688317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1156
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8901: real time    0.8905
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0164: real time    1.0338

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3205696E-07  (-0.9706509E-07)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0653453 magnetization 

  free energy =  -0.460604683000E+03  energy without entropy=  -0.460354683884E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.66324  -622.24361  -625.25704     0.55183    -1.48545     0.20133
  Hartree     3.74520     7.37248     6.21628     0.33858    -0.29232     0.66916
  E(xc)    -439.63949  -439.74406  -439.62151     0.00601    -0.03039    -0.03674
  Local      25.24984    15.96283    19.78431    -0.31124     0.35070    -1.94327
  n-local   377.35717   377.35717   377.35717     0.00000     0.00000     0.00000
  augment    17.18253    17.18253    17.18253     0.00000     0.00000     0.00000
  Kinetic   621.92527   623.89028   620.04338     0.24809     0.86255     1.26598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.24579    11.86611     7.79362     0.83327    -0.59491     0.15646
  in kB       2.58917     3.72595     2.44719     0.26165    -0.18680     0.04913
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.95 kB
  Total+kin.     4.532       5.852       4.464       0.344      -0.162       0.317


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.60468300 eV

  energy  without entropy=     -460.35468388  energy(sigma->0) =     -460.47968344
 
 d Force =-0.2248991E-01[-0.406E-01,-0.433E-02]  d Energy =-0.2247605E-01-0.139E-04
 d Force =-0.3511397E-01[-0.737E-01, 0.348E-02]  d Ewald  =-0.3510306E-01-0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.604683  see above
  kinetic energy EKIN   =         9.618398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.84 K)
  nose potential ES     =       -10.395762
  nose kinetic   EPS    =         0.026113
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355934 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3816: real time    0.5778
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6397.38 KBytes
  max/ min on nodes  :        804.22        793.44

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    5.9657: real time    6.3534


--------------------------------------- Iteration   3885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    1.5218: real time    1.5220
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.6969: real time    1.7351

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2217526E-01  (-0.1156218E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0653826 magnetization 

  free energy =  -0.460582507712E+03  energy without entropy=  -0.460332496764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0832: real time    1.0837
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2764: real time    1.2983

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5588036E-05  (-0.5555012E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0654046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389

  free energy =  -0.460582513300E+03  energy without entropy=  -0.460332490601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9077: real time    0.9079
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0323: real time    1.0468

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1233457E-07  (-0.1109968E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0654046 magnetization 

  free energy =  -0.460582513313E+03  energy without entropy=  -0.460332498225E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.57097  -622.32922  -625.23030     0.63600    -1.51708     0.26723
  Hartree     3.81437     7.28817     6.23527     0.30489    -0.28688     0.69872
  E(xc)    -439.65074  -439.74378  -439.62210     0.00461    -0.02827    -0.03948
  Local      25.08631    16.12518    19.75373    -0.28251     0.38087    -2.06978
  n-local   377.34671   377.34671   377.34671     0.00000     0.00000     0.00000
  augment    17.18302    17.18302    17.18302     0.00000     0.00000     0.00000
  Kinetic   622.02669   623.90152   619.99553     0.25687     0.82826     1.31240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32388    11.86011     7.75036     0.91987    -0.62309     0.16910
  in kB       2.61369     3.72407     2.43361     0.28884    -0.19565     0.05310
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.92 kB
  Total+kin.     4.531       5.829       4.413       0.368      -0.176       0.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.58251331 eV

  energy  without entropy=     -460.33249823  energy(sigma->0) =     -460.45750577
 
 d Force =-0.2217437E-01[-0.401E-01,-0.423E-02]  d Energy =-0.2216969E-01-0.468E-05
 d Force =-0.3340488E-01[-0.714E-01, 0.460E-02]  d Ewald  =-0.3339418E-01-0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.582513  see above
  kinetic energy EKIN   =         9.487156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.76 K)
  nose potential ES     =       -10.284674
  nose kinetic   EPS    =         0.024932
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355100 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.5739
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6396.52 KBytes
  max/ min on nodes  :        804.30        794.06

    ORTHCH:  cpu time    0.1024: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0026: real time    6.3761


--------------------------------------- Iteration   3886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5490: real time    1.5492
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7238: real time    1.7624

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.2105386E-01  (-0.1061478E-03)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0654458 magnetization 

  free energy =  -0.460561459445E+03  energy without entropy=  -0.460311414700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0944: real time    0.1114
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0707: real time    1.0710
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2573: real time    1.2755

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6569994E-05  (-0.6574969E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0654682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  0.7348

  free energy =  -0.460561466015E+03  energy without entropy=  -0.460311424280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1139
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8901: real time    0.8904
       DOS:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0051: real time    1.0334

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.4766662E-07  (-0.1207958E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0654682 magnetization 

  free energy =  -0.460561466063E+03  energy without entropy=  -0.460311420811E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3342: real time    0.3345
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.46493  -622.43574  -625.19984     0.71001    -1.54116     0.33800
  Hartree     3.88168     7.19818     6.26062     0.26721    -0.27840     0.72529
  E(xc)    -439.66156  -439.74376  -439.62412     0.00337    -0.02626    -0.04179
  Local      24.92058    16.30993    19.70734    -0.24233     0.40264    -2.18474
  n-local   377.33749   377.33749   377.33749     0.00000     0.00000     0.00000
  augment    17.18352    17.18352    17.18352     0.00000     0.00000     0.00000
  Kinetic   622.11978   623.90690   619.96012     0.25911     0.79278     1.34599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.40507    11.84504     7.71365     0.99737    -0.65040     0.18275
  in kB       2.63919     3.71934     2.42208     0.31317    -0.20422     0.05738
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.90 kB
  Total+kin.     4.533       5.802       4.366       0.389      -0.190       0.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56146606 eV

  energy  without entropy=     -460.31142081  energy(sigma->0) =     -460.43644344
 
 d Force =-0.2104622E-01[-0.386E-01,-0.347E-02]  d Energy =-0.2104725E-01 0.103E-05
 d Force =-0.3000596E-01[-0.674E-01, 0.743E-02]  d Ewald  =-0.2999514E-01-0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2019


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.561466  see above
  kinetic energy EKIN   =         9.362524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.89 K)
  nose potential ES     =       -10.177748
  nose kinetic   EPS    =         0.022390
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354300 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5814
    FEWALD:  cpu time    0.0241: real time    0.0245

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        804.45        794.34

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9788: real time    6.3646


--------------------------------------- Iteration   3887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1197
    SETDIJ:  cpu time    0.0295: real time    0.0298
     EDDAV:  cpu time    1.5690: real time    1.5695
       DOS:  cpu time    0.0027: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7472: real time    1.7868

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1906432E-01  (-0.9378976E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0655074 magnetization 

  free energy =  -0.460542401695E+03  energy without entropy=  -0.460292313359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1162
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0837: real time    1.0839
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2755: real time    1.2935

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7291621E-05  (-0.7256051E-05)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0655223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.460542408987E+03  energy without entropy=  -0.460292313054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1133
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0310: real time    1.0314
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1563: real time    1.1739

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.3106470E-07  (-0.1397586E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0655223 magnetization 

  free energy =  -0.460542409018E+03  energy without entropy=  -0.460292318961E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -629.34605  -622.56296  -625.16653     0.77343    -1.55774     0.41298
  Hartree     3.95196     7.10295     6.28550     0.22611    -0.26715     0.74863
  E(xc)    -439.67116  -439.74439  -439.62761     0.00228    -0.02431    -0.04369
  Local      24.74827    16.51674    19.65328    -0.19164     0.41620    -2.28737
  n-local   377.33536   377.33536   377.33536     0.00000     0.00000     0.00000
  augment    17.18393    17.18393    17.18393     0.00000     0.00000     0.00000
  Kinetic   622.20416   623.90573   619.93599     0.25456     0.75628     1.36686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49496    11.82587     7.68841     1.06473    -0.67672     0.19742
  in kB       2.66741     3.71332     2.41416     0.33432    -0.21249     0.06199
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.88 kB
  Total+kin.     4.541       5.774       4.325       0.407      -0.203       0.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54240902 eV

  energy  without entropy=     -460.29231896  energy(sigma->0) =     -460.41736399
 
 d Force =-0.1906491E-01[-0.364E-01,-0.176E-02]  d Energy =-0.1905704E-01-0.786E-05
 d Force =-0.2497687E-01[-0.619E-01, 0.119E-01]  d Ewald  =-0.2496625E-01-0.106E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2059


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.542409  see above
  kinetic energy EKIN   =         9.248102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.33 K)
  nose potential ES     =       -10.078059
  nose kinetic   EPS    =         0.018795
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353570 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3801: real time    0.5794
    FEWALD:  cpu time    0.0242: real time    0.0247

 real space projection operators:
  total allocation   :       6397.50 KBytes
  max/ min on nodes  :        804.18        794.30

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1749: real time    6.5591


--------------------------------------- Iteration   3888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1174
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5742: real time    1.5746
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7490: real time    1.7866

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1637877E-01  (-0.8964247E-04)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0655476 magnetization 

  free energy =  -0.460526030214E+03  energy without entropy=  -0.460275867729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1119
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0733: real time    1.0735
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2599: real time    1.2780

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6983807E-05  (-0.6973911E-05)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0655651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688

  free energy =  -0.460526037198E+03  energy without entropy=  -0.460275881476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1071
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9200: real time    0.9202
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0436: real time    1.0578

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.5422862E-07  (-0.1278530E-06)
 number of electron     249.9999979 magnetization 
 augmentation part        2.0655651 magnetization 

  free energy =  -0.460526037252E+03  energy without entropy=  -0.460275877277E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.21541  -622.71048  -625.13125     0.82600    -1.56699     0.49145
  Hartree     4.01953     7.00218     6.31570     0.18193    -0.25330     0.76850
  E(xc)    -439.67884  -439.74597  -439.63223     0.00136    -0.02236    -0.04516
  Local      24.57611    16.74585    19.58628    -0.13128     0.42156    -2.37676
  n-local   377.32254   377.32254   377.32254     0.00000     0.00000     0.00000
  augment    17.18423    17.18423    17.18423     0.00000     0.00000     0.00000
  Kinetic   622.27863   623.89776   619.92308     0.24337     0.71939     1.37490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.57529    11.78462     7.65686     1.12138    -0.70170     0.21293
  in kB       2.69264     3.70036     2.40425     0.35211    -0.22033     0.06686
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.86 kB
  Total+kin.     4.549       5.740       4.285       0.422      -0.216       0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52603725 eV

  energy  without entropy=     -460.27587728  energy(sigma->0) =     -460.40095726
 
 d Force =-0.1638021E-01[-0.335E-01, 0.691E-03]  d Energy =-0.1637177E-01-0.844E-05
 d Force =-0.1841845E-01[-0.548E-01, 0.180E-01]  d Ewald  =-0.1840813E-01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1923


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.526037  see above
  kinetic energy EKIN   =         9.146972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.19 K)
  nose potential ES     =        -9.988429
  nose kinetic   EPS    =         0.014571
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352923 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5399
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        804.88        794.57

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0422: real time    6.3621


--------------------------------------- Iteration   3889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1159
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5712: real time    1.5714
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0582: real time    0.0587
    MIXING:  cpu time    0.0046: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    1.7463: real time    1.7833

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1308081E-01  (-0.9331831E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0655801 magnetization 

  free energy =  -0.460512956384E+03  energy without entropy=  -0.460262704403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0728: real time    1.0736
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2551: real time    1.2773

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7899098E-05  (-0.7856290E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0655991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292

  free energy =  -0.460512964283E+03  energy without entropy=  -0.460262707171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9510: real time    0.9514
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0732: real time    1.0945

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.3859941E-07  (-0.1534879E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0655991 magnetization 

  free energy =  -0.460512964321E+03  energy without entropy=  -0.460262712013E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2273
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -629.07409  -622.87774  -625.09484     0.86759    -1.56918     0.57263
  Hartree     4.08869     6.89621     6.34546     0.13518    -0.23716     0.78475
  E(xc)    -439.68427  -439.74864  -439.63737     0.00068    -0.02040    -0.04622
  Local      24.40029    16.99679    19.51331    -0.06214     0.41919    -2.45239
  n-local   377.31161   377.31161   377.31161     0.00000     0.00000     0.00000
  augment    17.18448    17.18448    17.18448     0.00000     0.00000     0.00000
  Kinetic   622.34325   623.88252   619.92046     0.22545     0.68226     1.37057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65847    11.73373     7.63162     1.16676    -0.72530     0.22935
  in kB       2.71876     3.68439     2.39632     0.36636    -0.22774     0.07201
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.84 kB
  Total+kin.     4.563       5.705       4.250       0.434      -0.228       0.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51296432 eV

  energy  without entropy=     -460.26271201  energy(sigma->0) =     -460.38783817
 
 d Force =-0.1309247E-01[-0.300E-01, 0.378E-02]  d Energy =-0.1307293E-01-0.195E-04
 d Force =-0.1047525E-01[-0.464E-01, 0.255E-01]  d Ewald  =-0.1046511E-01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1975


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.512964  see above
  kinetic energy EKIN   =         9.061733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.54 K)
  nose potential ES     =        -9.911357
  nose kinetic   EPS    =         0.010200
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352388 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5441
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6395.47 KBytes
  max/ min on nodes  :        804.65        794.53

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0607: real time    6.4053


--------------------------------------- Iteration   3890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1166
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5811: real time    1.5815
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7560: real time    1.7931

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.9243191E-02  (-0.1037307E-03)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0656143 magnetization 

  free energy =  -0.460503721092E+03  energy without entropy=  -0.460253349224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1104
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0684: real time    1.0688
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2716

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9038081E-05  (-0.9040300E-05)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0656279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6977
  0.6977

  free energy =  -0.460503730130E+03  energy without entropy=  -0.460253359749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    0.9730: real time    0.9733
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0981: real time    1.1146

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.9637006E-07  (-0.1469150E-06)
 number of electron     249.9999983 magnetization 
 augmentation part        2.0656279 magnetization 

  free energy =  -0.460503730226E+03  energy without entropy=  -0.460253357869E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0673
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2254: real time    0.2257
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.92323  -623.06399  -625.05811     0.89818    -1.56471     0.65574
  Hartree     4.15472     6.78510     6.37941     0.08631    -0.21890     0.79723
  E(xc)    -439.68752  -439.75229  -439.64233     0.00025    -0.01845    -0.04684
  Local      24.22654    17.26916    19.43029     0.01474     0.40930    -2.51359
  n-local   377.29365   377.29365   377.29365     0.00000     0.00000     0.00000
  augment    17.18469    17.18469    17.18469     0.00000     0.00000     0.00000
  Kinetic   622.39750   623.85982   619.92782     0.20108     0.64545     1.35403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73486    11.66464     7.60392     1.20057    -0.74732     0.24656
  in kB       2.74274     3.66269     2.38763     0.37698    -0.23466     0.07742
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.82 kB
  Total+kin.     4.579       5.665       4.218       0.442      -0.240       0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50373023 eV

  energy  without entropy=     -460.25335787  energy(sigma->0) =     -460.37854405
 
 d Force =-0.9212225E-02[-0.258E-01, 0.741E-02]  d Energy =-0.9234095E-02 0.219E-04
 d Force =-0.1328076E-02[-0.369E-01, 0.343E-01]  d Ewald  =-0.1318332E-02-0.974E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1967


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.503730  see above
  kinetic energy EKIN   =         8.994578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.46 K)
  nose potential ES     =        -9.848945
  nose kinetic   EPS    =         0.006172
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351925 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5580
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6395.90 KBytes
  max/ min on nodes  :        803.67        795.04

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.1061: real time    6.4454


--------------------------------------- Iteration   3891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1152
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5853: real time    1.5855
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7602: real time    1.7958

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.4818017E-02  (-0.1154985E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656319 magnetization 

  free energy =  -0.460498912113E+03  energy without entropy=  -0.460248398091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1108
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0715: real time    1.0721
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2576: real time    1.2758

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8697769E-05  (-0.8661034E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6016
  0.6016

  free energy =  -0.460498920810E+03  energy without entropy=  -0.460248401912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.1110
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9759: real time    0.9761
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0982: real time    1.1165

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.2166826E-07  (-0.1613810E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0656329 magnetization 

  free energy =  -0.460498920832E+03  energy without entropy=  -0.460248405575E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0655
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3343: real time    0.3344
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.76401  -623.26833  -625.02183     0.91792    -1.55406     0.73993
  Hartree     4.22198     6.66914     6.41169     0.03577    -0.19891     0.80569
  E(xc)    -439.68908  -439.75658  -439.64643     0.00005    -0.01659    -0.04700
  Local      24.05097    17.56217    19.34420     0.09855     0.39258    -2.55995
  n-local   377.28047   377.28047   377.28047     0.00000     0.00000     0.00000
  augment    17.18468    17.18468    17.18468     0.00000     0.00000     0.00000
  Kinetic   622.44155   623.82884   619.94403     0.17025     0.60911     1.32598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.81508    11.58890     7.58533     1.22255    -0.76787     0.26465
  in kB       2.76793     3.63891     2.38179     0.38388    -0.24111     0.08310
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.81 kB
  Total+kin.     4.601       5.627       4.194       0.447      -0.252       0.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49892083 eV

  energy  without entropy=     -460.24840558  energy(sigma->0) =     -460.37366320
 
 d Force =-0.4823638E-02[-0.213E-01, 0.116E-01]  d Energy =-0.4809394E-02-0.142E-04
 d Force = 0.8832763E-02[-0.265E-01, 0.442E-01]  d Ewald  = 0.8842406E-02-0.964E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.498921  see above
  kinetic energy EKIN   =         8.947221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.99 K)
  nose potential ES     =        -9.802850
  nose kinetic   EPS    =         0.002925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351625 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3792: real time    0.5411
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        804.14        795.55

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0990: real time    6.4390


--------------------------------------- Iteration   3892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1166
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.5711: real time    1.5714
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7461: real time    1.7842

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1101103E-03  (-0.1200631E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0656075 magnetization 

  free energy =  -0.460498810700E+03  energy without entropy=  -0.460248127735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0744: real time    1.0746
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2614: real time    1.2788

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8782592E-05  (-0.8777825E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0656115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800

  free energy =  -0.460498819483E+03  energy without entropy=  -0.460248140471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1088
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.9424: real time    0.9427
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0564: real time    1.0812

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.9732321E-07  (-0.1456055E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0656115 magnetization 

  free energy =  -0.460498819580E+03  energy without entropy=  -0.460248138046E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2266: real time    0.2267
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.59761  -623.48970  -624.98667     0.92705    -1.53780     0.82437
  Hartree     4.28554     6.54841     6.44737    -0.01608    -0.17739     0.81002
  E(xc)    -439.68963  -439.76084  -439.64908     0.00007    -0.01486    -0.04667
  Local      23.87957    17.87505    19.25048     0.18843     0.36941    -2.59104
  n-local   377.26652   377.26652   377.26652     0.00000     0.00000     0.00000
  augment    17.18446    17.18446    17.18446     0.00000     0.00000     0.00000
  Kinetic   622.47518   623.78950   619.96876     0.13324     0.57380     1.28680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.89254    11.50192     7.57034     1.23270    -0.78684     0.28347
  in kB       2.79225     3.61160     2.37708     0.38707    -0.24707     0.08901
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.80 kB
  Total+kin.     4.628       5.587       4.176       0.448      -0.263       0.373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.49881958 eV

  energy  without entropy=     -460.24813805  energy(sigma->0) =     -460.37347881
 
 d Force =-0.1066335E-03[-0.165E-01, 0.163E-01]  d Energy =-0.1012520E-03-0.538E-05
 d Force = 0.1979378E-01[-0.153E-01, 0.549E-01]  d Ewald  = 0.1980373E-01-0.995E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1992


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.498820  see above
  kinetic energy EKIN   =         8.920810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.16 K)
  nose potential ES     =        -9.774243
  nose kinetic   EPS    =         0.000800
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351452 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3783: real time    0.5482
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6395.70 KBytes
  max/ min on nodes  :        804.61        794.73

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0504: real time    6.4002


--------------------------------------- Iteration   3893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5722: real time    1.5725
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7476: real time    1.7842

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.4716164E-02  (-0.1280530E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0655657 magnetization 

  free energy =  -0.460503535647E+03  energy without entropy=  -0.460252669136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0920: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0726: real time    1.0728
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2569: real time    1.2741

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1023688E-04  (-0.1018849E-04)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0655710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  0.6329

  free energy =  -0.460503545884E+03  energy without entropy=  -0.460252678079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0960: real time    0.1099
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9241: real time    0.9243
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0487: real time    1.0633

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.6057826E-07  (-0.1874102E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0655710 magnetization 

  free energy =  -0.460503545944E+03  energy without entropy=  -0.460252679886E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0647
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2947: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.42520  -623.72688  -624.95322     0.92590    -1.51658     0.90816
  Hartree     4.34974     6.42285     6.48092    -0.06875    -0.15485     0.81016
  E(xc)    -439.68979  -439.76421  -439.64994     0.00026    -0.01330    -0.04589
  Local      23.70844    18.20702    19.15568     0.28347     0.34073    -2.60672
  n-local   377.24452   377.24452   377.24452     0.00000     0.00000     0.00000
  augment    17.18407    17.18407    17.18407     0.00000     0.00000     0.00000
  Kinetic   622.49882   623.74144   620.00128     0.09026     0.53956     1.23733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.95910    11.39732     7.55181     1.23115    -0.80445     0.30304
  in kB       2.81315     3.57875     2.37127     0.38658    -0.25260     0.09515
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.79 kB
  Total+kin.     4.656       5.546       4.162       0.447      -0.273       0.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.50354594 eV

  energy  without entropy=     -460.25267989  energy(sigma->0) =     -460.37811292
 
 d Force = 0.4736527E-02[-0.117E-01, 0.211E-01]  d Energy = 0.4726364E-02 0.102E-04
 d Force = 0.3131716E-01[-0.373E-02, 0.664E-01]  d Ewald  = 0.3132667E-01-0.951E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1935


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.503546  see above
  kinetic energy EKIN   =         8.915913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.01 K)
  nose potential ES     =        -9.763775
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351404 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3781: real time    0.5337
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6396.21 KBytes
  max/ min on nodes  :        805.74        795.31

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
     LOOP+:  cpu time    6.0425: real time    6.3601


--------------------------------------- Iteration   3894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5580: real time    1.5582
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7328: real time    1.7677

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.9579050E-02  (-0.1262885E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0655142 magnetization 

  free energy =  -0.460513124934E+03  energy without entropy=  -0.460262059389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1112
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.1074: real time    1.1076
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2938: real time    1.3125

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.9030063E-05  (-0.9041093E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0655125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  0.7742

  free energy =  -0.460513133964E+03  energy without entropy=  -0.460262067158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0937: real time    0.1102
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0530: real time    1.0532
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1751: real time    1.1917

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.1262651E-06  (-0.1651896E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0655125 magnetization 

  free energy =  -0.460513134090E+03  energy without entropy=  -0.460262068111E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3341: real time    0.3346
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2957
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.24798  -623.97849  -624.92198     0.91493    -1.49114     0.99043
  Hartree     4.40914     6.29331     6.51750    -0.12180    -0.13151     0.80606
  E(xc)    -439.68994  -439.76592  -439.64904     0.00059    -0.01194    -0.04465
  Local      23.54388    18.55607    19.05515     0.38272     0.30710    -2.60671
  n-local   377.22427   377.22427   377.22427     0.00000     0.00000     0.00000
  augment    17.18355    17.18355    17.18355     0.00000     0.00000     0.00000
  Kinetic   622.51251   623.68501   620.04116     0.04169     0.50689     1.17796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.02394    11.28630     7.53912     1.21812    -0.82060     0.32308
  in kB       2.83351     3.54389     2.36728     0.38249    -0.25767     0.10145
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.78 kB
  Total+kin.     4.689       5.505       4.154       0.441      -0.283       0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.51313409 eV

  energy  without entropy=     -460.26206811  energy(sigma->0) =     -460.38760110
 
 d Force = 0.9575988E-02[-0.683E-02, 0.260E-01]  d Energy = 0.9588146E-02-0.122E-04
 d Force = 0.4314090E-01[ 0.808E-02, 0.782E-01]  d Ewald  = 0.4315036E-01-0.946E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1986


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.513134  see above
  kinetic energy EKIN   =         8.932595
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.53 K)
  nose potential ES     =        -9.771566
  nose kinetic   EPS    =         0.000586
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351520 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3755: real time    0.5410
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6396.80 KBytes
  max/ min on nodes  :        805.90        795.90

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1861: real time    6.5171


--------------------------------------- Iteration   3895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5377: real time    1.5381
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7127: real time    1.7489

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.1440712E-01  (-0.1226957E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0654352 magnetization 

  free energy =  -0.460527541085E+03  energy without entropy=  -0.460276267133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2395: real time    1.2637

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6506042E-05  (-0.6435418E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0654266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.460527547591E+03  energy without entropy=  -0.460276269722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1130
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8285: real time    0.8292
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9522: real time    0.9704

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.2927345E-07  (-0.1422975E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0654266 magnetization 

  free energy =  -0.460527547562E+03  energy without entropy=  -0.460276270998E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.06713  -624.24299  -624.89336     0.89464    -1.46225     1.07026
  Hartree     4.46941     6.15970     6.55072    -0.17476    -0.10784     0.79759
  E(xc)    -439.69005  -439.76535  -439.64669     0.00103    -0.01074    -0.04302
  Local      23.38036    18.92114    18.95643     0.48525     0.26948    -2.59090
  n-local   377.20281   377.20281   377.20281     0.00000     0.00000     0.00000
  augment    17.18283    17.18283    17.18283     0.00000     0.00000     0.00000
  Kinetic   622.51698   623.61979   620.08749    -0.01207     0.47579     1.10977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.08374    11.16645     7.52875     1.19409    -0.83556     0.34371
  in kB       2.85229     3.50626     2.36402     0.37494    -0.26236     0.10792
  external pressure =        2.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.78 kB
  Total+kin.     4.726       5.465       4.152       0.433      -0.293       0.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.52754756 eV

  energy  without entropy=     -460.27627100  energy(sigma->0) =     -460.40190928
 
 d Force = 0.1440176E-01[-0.201E-02, 0.308E-01]  d Energy = 0.1441347E-01-0.117E-04
 d Force = 0.5501623E-01[ 0.199E-01, 0.902E-01]  d Ewald  = 0.5502513E-01-0.890E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.1909


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.527548  see above
  kinetic energy EKIN   =         8.970543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.71 K)
  nose potential ES     =        -9.797206
  nose kinetic   EPS    =         0.002438
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351773 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3788: real time    0.5305
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6397.15 KBytes
  max/ min on nodes  :        805.51        795.31

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8818: real time    6.2012


--------------------------------------- Iteration   3896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1147
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5845: real time    1.5848
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7598: real time    1.7937

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1897093E-01  (-0.1218333E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0653245 magnetization 

  free energy =  -0.460546518523E+03  energy without entropy=  -0.460295025495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1100
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0483: real time    1.0485
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2318: real time    1.2523

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8161307E-05  (-0.8172678E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0653135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  0.7607

  free energy =  -0.460546526685E+03  energy without entropy=  -0.460295031588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1173
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9298: real time    0.9300
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0495: real time    1.0756

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.8240841E-07  (-0.1295708E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0653135 magnetization 

  free energy =  -0.460546526767E+03  energy without entropy=  -0.460295033036E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2278: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.88383  -624.51868  -624.86767     0.86563    -1.43077     1.14675
  Hartree     4.52444     6.02304     6.58618    -0.22733    -0.08400     0.78480
  E(xc)    -439.68969  -439.76211  -439.64340     0.00160    -0.00966    -0.04101
  Local      23.22459    19.29988    18.85433     0.59039     0.22834    -2.55932
  n-local   377.17925   377.17925   377.17925     0.00000     0.00000     0.00000
  augment    17.18191    17.18191    17.18191     0.00000     0.00000     0.00000
  Kinetic   622.51275   623.54589   620.13995    -0.07064     0.44686     1.03341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.13791    11.03769     7.51905     1.15965    -0.84923     0.36464
  in kB       2.86930     3.46583     2.36098     0.36413    -0.26666     0.11450
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.78 kB
  Total+kin.     4.766       5.426       4.156       0.421      -0.302       0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.54652677 eV

  energy  without entropy=     -460.29503304  energy(sigma->0) =     -460.42077990
 
 d Force = 0.1894981E-01[ 0.231E-02, 0.356E-01]  d Energy = 0.1897921E-01-0.294E-04
 d Force = 0.6669952E-01[ 0.313E-01, 0.102E+00]  d Ewald  = 0.6670828E-01-0.875E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1943


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.546527  see above
  kinetic energy EKIN   =         9.028805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.52 K)
  nose potential ES     =        -9.839757
  nose kinetic   EPS    =         0.005303
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352176 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5619
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6398.95 KBytes
  max/ min on nodes  :        805.27        795.39

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0334: real time    6.3900


--------------------------------------- Iteration   3897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1170
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.5394: real time    1.5398
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7148: real time    1.7510

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.2307024E-01  (-0.1108276E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651880 magnetization 

  free energy =  -0.460569596923E+03  energy without entropy=  -0.460317877402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1124
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0835: real time    1.0837
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2691: real time    1.2894

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.5927369E-05  (-0.5860971E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  0.6086

  free energy =  -0.460569602850E+03  energy without entropy=  -0.460317887699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1092
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.8473: real time    0.8476
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9623: real time    0.9853

 eigenvalue-minimisations  :   392
 total energy-change (2. order) : 0.9937594E-08  (-0.1214065E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0651841 magnetization 

  free energy =  -0.460569602840E+03  energy without entropy=  -0.460317885421E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0665
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1245
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.69930  -624.80372  -624.84512     0.82854    -1.39757     1.21901
  Hartree     4.58058     5.88266     6.61811    -0.27906    -0.06050     0.76758
  E(xc)    -439.68841  -439.75601  -439.63969     0.00234    -0.00865    -0.03872
  Local      23.07008    19.69170    18.75561     0.69725     0.18484    -2.51201
  n-local   377.15834   377.15834   377.15834     0.00000     0.00000     0.00000
  augment    17.18086    17.18086    17.18086     0.00000     0.00000     0.00000
  Kinetic   622.50157   623.46304   620.19784    -0.13344     0.41995     0.95007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.19225    10.90538     7.51446     1.11563    -0.86193     0.38593
  in kB       2.88636     3.42428     2.35954     0.35031    -0.27064     0.12118
  external pressure =        2.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.79 kB
  Total+kin.     4.811       5.388       4.165       0.407      -0.311       0.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.56960284 eV

  energy  without entropy=     -460.31788542  energy(sigma->0) =     -460.44374413
 
 d Force = 0.2306541E-01[ 0.630E-02, 0.398E-01]  d Energy = 0.2307607E-01-0.107E-04
 d Force = 0.7794470E-01[ 0.423E-01, 0.114E+00]  d Ewald  = 0.7795314E-01-0.845E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1427: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.569603  see above
  kinetic energy EKIN   =         9.105894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.92 K)
  nose potential ES     =        -9.897781
  nose kinetic   EPS    =         0.008809
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352681 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5519
    FEWALD:  cpu time    0.0230: real time    0.0233

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        804.69        795.66

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9281: real time    6.2768


--------------------------------------- Iteration   3898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1182
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    1.5311: real time    1.5314
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7062: real time    1.7449

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2667510E-01  (-0.1052254E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0650569 magnetization 

  free energy =  -0.460596277953E+03  energy without entropy=  -0.460344331539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0671: real time    1.0677
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2578: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6137585E-05  (-0.6165543E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0650428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8244
  0.8244

  free energy =  -0.460596284091E+03  energy without entropy=  -0.460344339439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0892: real time    0.1153
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9054: real time    0.9056
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0227: real time    1.0490

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7367316E-07  (-0.1018971E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0650428 magnetization 

  free energy =  -0.460596284165E+03  energy without entropy=  -0.460344340360E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2164: real time    0.2165
    FORNL :  cpu time    0.3356: real time    0.3358
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2949
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.51474  -625.09610  -624.82583     0.78407    -1.36355     1.28614
  Hartree     4.63075     5.74022     6.65213    -0.32953    -0.03761     0.74589
  E(xc)    -439.68592  -439.74714  -439.63602     0.00325    -0.00771    -0.03620
  Local      22.92446    20.09335    18.65496     0.80495     0.13962    -2.44903
  n-local   377.13212   377.13212   377.13212     0.00000     0.00000     0.00000
  augment    17.17972    17.17972    17.17972     0.00000     0.00000     0.00000
  Kinetic   622.48392   623.37169   620.26070    -0.19987     0.39548     0.86046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.23882    10.76236     7.50629     1.06287    -0.87377     0.40726
  in kB       2.90098     3.37938     2.35697     0.33374    -0.27436     0.12788
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.80 kB
  Total+kin.     4.857       5.350       4.178       0.390      -0.320       0.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.59628416 eV

  energy  without entropy=     -460.34434036  energy(sigma->0) =     -460.47031226
 
 d Force = 0.2666807E-01[ 0.962E-02, 0.437E-01]  d Energy = 0.2668132E-01-0.133E-04
 d Force = 0.8852955E-01[ 0.525E-01, 0.125E+00]  d Ewald  = 0.8853731E-01-0.776E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1415: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.596284  see above
  kinetic energy EKIN   =         9.199856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.83 K)
  nose potential ES     =        -9.969375
  nose kinetic   EPS    =         0.012507
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353296 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3738: real time    0.5514
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6398.28 KBytes
  max/ min on nodes  :        805.43        796.29

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    5.9729: real time    6.3298


--------------------------------------- Iteration   3899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.4382: real time    1.4384
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6132: real time    1.6521

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.2964299E-01  (-0.9820586E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0649097 magnetization 

  free energy =  -0.460625927085E+03  energy without entropy=  -0.460373749468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0707: real time    1.0711
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2584: real time    1.2759

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3622647E-05  (-0.3557037E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0648946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  0.5608

  free energy =  -0.460625930707E+03  energy without entropy=  -0.460373757341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1153
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.8294: real time    0.8299
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9551: real time    0.9732

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.4094591E-07  (-0.9365460E-07)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0648946 magnetization 

  free energy =  -0.460625930666E+03  energy without entropy=  -0.460373754703E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.2163: real time    0.2163
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.33139  -625.39370  -624.80982     0.73296    -1.32963     1.34728
  Hartree     4.68174     5.59499     6.68177    -0.37839    -0.01582     0.71996
  E(xc)    -439.68239  -439.73568  -439.63267     0.00435    -0.00687    -0.03352
  Local      22.78074    20.50407    18.55966     0.91263     0.09388    -2.37101
  n-local   377.10348   377.10348   377.10348     0.00000     0.00000     0.00000
  augment    17.17853    17.17853    17.17853     0.00000     0.00000     0.00000
  Kinetic   622.46140   623.27173   620.32816    -0.26913     0.37319     0.76601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28062    10.61193     7.49760     1.00242    -0.88525     0.42870
  in kB       2.91411     3.33214     2.35424     0.31476    -0.27797     0.13461
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.80 kB
  Total+kin.     4.906       5.312       4.194       0.370      -0.329       0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.62593067 eV

  energy  without entropy=     -460.37375470  energy(sigma->0) =     -460.49984268
 
 d Force = 0.2963199E-01[ 0.124E-01, 0.469E-01]  d Energy = 0.2964650E-01-0.145E-04
 d Force = 0.9822738E-01[ 0.618E-01, 0.135E+00]  d Ewald  = 0.9823501E-01-0.762E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.625931  see above
  kinetic energy EKIN   =         9.308222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.20 K)
  nose potential ES     =       -10.052221
  nose kinetic   EPS    =         0.015927
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354003 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3789: real time    0.5672
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6398.59 KBytes
  max/ min on nodes  :        804.49        796.60

    ORTHCH:  cpu time    0.1023: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.8042: real time    6.1781


--------------------------------------- Iteration   3900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1188
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5467: real time    1.5468
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7218: real time    1.7613

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3191534E-01  (-0.9922999E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0647598 magnetization 

  free energy =  -0.460657846046E+03  energy without entropy=  -0.460405433260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0706: real time    1.0708
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2456: real time    1.2778

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5062769E-05  (-0.5046196E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0647404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  0.6865

  free energy =  -0.460657851109E+03  energy without entropy=  -0.460405433830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1078
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8627: real time    0.8629
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9859: real time    0.9984

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2829620E-07  (-0.9584553E-07)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0647404 magnetization 

  free energy =  -0.460657851137E+03  energy without entropy=  -0.460405437828E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.15050  -625.69421  -624.79706     0.67597    -1.29675     1.40161
  Hartree     4.72751     5.44895     6.71248    -0.42526     0.00462     0.68975
  E(xc)    -439.67832  -439.72212  -439.62973     0.00564    -0.00618    -0.03075
  Local      22.64557    20.92000    18.46435     1.01952     0.04844    -2.27823
  n-local   377.07739   377.07739   377.07739     0.00000     0.00000     0.00000
  augment    17.17730    17.17730    17.17730     0.00000     0.00000     0.00000
  Kinetic   622.43457   623.16394   620.39990    -0.34049     0.35322     0.66762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.32204    10.45976     7.49314     0.93538    -0.89664     0.45000
  in kB       2.92712     3.28436     2.35284     0.29371    -0.28155     0.14130
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.82 kB
  Total+kin.     4.958       5.276       4.216       0.349      -0.337       0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.65785114 eV

  energy  without entropy=     -460.40543783  energy(sigma->0) =     -460.53164448
 
 d Force = 0.3192885E-01[ 0.144E-01, 0.495E-01]  d Energy = 0.3192047E-01 0.838E-05
 d Force = 0.1068513E+00[ 0.699E-01, 0.144E+00]  d Ewald  = 0.1068580E+00-0.670E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.657851  see above
  kinetic energy EKIN   =         9.428107
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.93 K)
  nose potential ES     =       -10.143643
  nose kinetic   EPS    =         0.018630
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354757 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3781: real time    0.5555
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        804.34        796.13

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
     LOOP+:  cpu time    5.9368: real time    6.2985


--------------------------------------- Iteration   3901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5238: real time    1.5241
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6992: real time    1.7362

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3347469E-01  (-0.1002469E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0646015 magnetization 

  free energy =  -0.460691325804E+03  energy without entropy=  -0.460438659394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1487: real time    0.1990
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0833: real time    1.0835
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3242: real time    1.3759

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4992944E-05  (-0.4945295E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0645829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.460691330797E+03  energy without entropy=  -0.460438668686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1134
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8623: real time    0.8625
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9870: real time    1.0042

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.9697033E-08  (-0.1069477E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0645829 magnetization 

  free energy =  -0.460691330787E+03  energy without entropy=  -0.460438665366E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2952
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.97333  -625.99524  -624.78743     0.61388    -1.26580     1.44838
  Hartree     4.77308     5.30133     6.73963    -0.46987     0.02334     0.65546
  E(xc)    -439.67432  -439.70715  -439.62712     0.00712    -0.00567    -0.02792
  Local      22.51395    21.34021    18.37416     1.12490     0.00444    -2.17138
  n-local   377.05527   377.05527   377.05527     0.00000     0.00000     0.00000
  augment    17.17603    17.17603    17.17603     0.00000     0.00000     0.00000
  Kinetic   622.40465   623.04846   620.47571    -0.41312     0.33527     0.56679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36384    10.30742     7.49476     0.86291    -0.90841     0.47134
  in kB       2.94024     3.23652     2.35335     0.27095    -0.28524     0.14800
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.99 kB
  total pressure  =      4.83 kB
  Total+kin.     5.011       5.240       4.241       0.325      -0.346       0.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.69133079 eV

  energy  without entropy=     -460.43866537  energy(sigma->0) =     -460.56499808
 
 d Force = 0.3347987E-01[ 0.156E-01, 0.513E-01]  d Energy = 0.3347965E-01 0.224E-06
 d Force = 0.1142357E+00[ 0.767E-01, 0.152E+00]  d Ewald  = 0.1142417E+00-0.593E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2051


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.691331  see above
  kinetic energy EKIN   =         9.556180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.91 K)
  nose potential ES     =       -10.240684
  nose kinetic   EPS    =         0.020264
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355570 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3761: real time    0.5675
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6402.58 KBytes
  max/ min on nodes  :        805.20        795.90

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.9953: real time    6.3923


--------------------------------------- Iteration   3902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1217
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.3888: real time    1.3890
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0596
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.5634: real time    1.6071

 eigenvalue-minimisations  :   772
 total energy-change (2. order) :-0.3428230E-01  (-0.1091294E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0644449 magnetization 

  free energy =  -0.460725613092E+03  energy without entropy=  -0.460472675677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0951: real time    1.0954
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2701: real time    1.2990

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.3990132E-05  (-0.3978531E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0644206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.460725617082E+03  energy without entropy=  -0.460472676587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1099: real time    0.1289
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    0.8351: real time    0.8355
       DOS:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.9733: real time    0.9929

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1605076E-07  (-0.8226225E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0644206 magnetization 

  free energy =  -0.460725617098E+03  energy without entropy=  -0.460472679821E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2957: real time    0.2960
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.80120  -626.29429  -624.78077     0.54751    -1.23767     1.48692
  Hartree     4.81366     5.15440     6.76688    -0.51187     0.04020     0.61726
  E(xc)    -439.67079  -439.69164  -439.62474     0.00878    -0.00536    -0.02497
  Local      22.39116    21.76036    18.28550     1.22792    -0.03739    -2.05122
  n-local   377.03543   377.03543   377.03543     0.00000     0.00000     0.00000
  augment    17.17471    17.17471    17.17471     0.00000     0.00000     0.00000
  Kinetic   622.37212   622.92629   620.55542    -0.48616     0.31923     0.46467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.40360    10.15378     7.50094     0.78619    -0.92098     0.49266
  in kB       2.95272     3.18828     2.35529     0.24686    -0.28919     0.15469
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.85 kB
  Total+kin.     5.066       5.205       4.270       0.300      -0.354       0.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72561710 eV

  energy  without entropy=     -460.47267982  energy(sigma->0) =     -460.59914846
 
 d Force = 0.3426458E-01[ 0.161E-01, 0.524E-01]  d Energy = 0.3428631E-01-0.217E-04
 d Force = 0.1202467E+00[ 0.821E-01, 0.158E+00]  d Ewald  = 0.1202525E+00-0.580E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1958


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.725617  see above
  kinetic energy EKIN   =         9.688760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.02 K)
  nose potential ES     =       -10.340182
  nose kinetic   EPS    =         0.020608
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356430 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.5692
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        804.26        795.43

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    5.7907: real time    6.1646


--------------------------------------- Iteration   3903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1174
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5385: real time    1.5387
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7135: real time    1.7499

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3426701E-01  (-0.9147476E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642778 magnetization 

  free energy =  -0.460759884093E+03  energy without entropy=  -0.460506637792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1166
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0833: real time    1.0835
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2727: real time    1.2930

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.7267503E-05  (-0.7225615E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092

  free energy =  -0.460759891361E+03  energy without entropy=  -0.460506651381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1157
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9236: real time    0.9240
       DOS:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0408: real time    1.0694

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.4256071E-07  (-0.1433671E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0642574 magnetization 

  free energy =  -0.460759891403E+03  energy without entropy=  -0.460506647020E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3343: real time    0.3346
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2266: real time    0.2268
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.63542  -626.58877  -624.77685     0.47764    -1.21318     1.51665
  Hartree     4.85408     5.00713     6.79055    -0.55090     0.05474     0.57532
  E(xc)    -439.66771  -439.67650  -439.62256     0.01059    -0.00520    -0.02189
  Local      22.27227    22.17963    18.20243     1.32781    -0.07582    -1.91868
  n-local   377.00269   377.00269   377.00269     0.00000     0.00000     0.00000
  augment    17.17337    17.17337    17.17337     0.00000     0.00000     0.00000
  Kinetic   622.33808   622.79781   620.63911    -0.55873     0.30469     0.36280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.42586     9.98386     7.49724     0.70641    -0.93478     0.51419
  in kB       2.95972     3.13493     2.35413     0.22181    -0.29352     0.16146
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.86 kB
  Total+kin.     5.115       5.165       4.298       0.273      -0.363       0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.75989140 eV

  energy  without entropy=     -460.50664702  energy(sigma->0) =     -460.63326921
 
 d Force = 0.3428540E-01[ 0.158E-01, 0.527E-01]  d Energy = 0.3427431E-01 0.111E-04
 d Force = 0.1247892E+00[ 0.861E-01, 0.163E+00]  d Ewald  = 0.1247941E+00-0.486E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.1995


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.759891  see above
  kinetic energy EKIN   =         9.821895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.16 K)
  nose potential ES     =       -10.438866
  nose kinetic   EPS    =         0.019602
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357260 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3748: real time    0.5676
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        802.89        795.94

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.0114: real time    6.3861


--------------------------------------- Iteration   3904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5691: real time    1.5693
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0581: real time    0.0586
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7436: real time    1.7809

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3349805E-01  (-0.8082473E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0641143 magnetization 

  free energy =  -0.460793389410E+03  energy without entropy=  -0.460539793222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1106
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0854: real time    1.0857
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2726: real time    1.2891

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.6703341E-05  (-0.6679256E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.460793396114E+03  energy without entropy=  -0.460539796154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1095
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9992: real time    0.9995
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1202: real time    1.1394

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.4954745E-07  (-0.1253741E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0640901 magnetization 

  free energy =  -0.460793396163E+03  energy without entropy=  -0.460539799597E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.47730  -626.87610  -624.77545     0.40510    -1.19312     1.53708
  Hartree     4.88973     4.86200     6.81392    -0.58664     0.06676     0.52976
  E(xc)    -439.66470  -439.66266  -439.62069     0.01246    -0.00513    -0.01863
  Local      22.16222    22.59337    18.12180     1.42370    -0.11001    -1.77458
  n-local   376.97910   376.97910   376.97910     0.00000     0.00000     0.00000
  augment    17.17199    17.17199    17.17199     0.00000     0.00000     0.00000
  Kinetic   622.30313   622.66408   620.72647    -0.62994     0.29134     0.26237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.45268     9.82030     7.50565     0.62469    -0.95015     0.53601
  in kB       2.96814     3.08357     2.35677     0.19615    -0.29835     0.16831
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.87 kB
  Total+kin.     5.165       5.127       4.329       0.246      -0.373       0.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.79339616 eV

  energy  without entropy=     -460.53979960  energy(sigma->0) =     -460.66659788
 
 d Force = 0.3347393E-01[ 0.147E-01, 0.523E-01]  d Energy = 0.3350476E-01-0.308E-04
 d Force = 0.1277971E+00[ 0.885E-01, 0.167E+00]  d Ewald  = 0.1278016E+00-0.440E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2039


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.793396  see above
  kinetic energy EKIN   =         9.951379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.18 K)
  nose potential ES     =       -10.533452
  nose kinetic   EPS    =         0.017363
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358106 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5653
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6398.52 KBytes
  max/ min on nodes  :        803.05        796.09

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.004
     LOOP+:  cpu time    6.1282: real time    6.4938


--------------------------------------- Iteration   3905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1203
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5445: real time    1.5447
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0580: real time    0.0584
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7194: real time    1.7588

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.3182053E-01  (-0.7180751E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639517 magnetization 

  free energy =  -0.460825216647E+03  energy without entropy=  -0.460571204587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1148
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2527: real time    1.2807

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5378945E-05  (-0.5337876E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6056
  0.6056

  free energy =  -0.460825222026E+03  energy without entropy=  -0.460571212399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1154
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    0.8798: real time    0.8801
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0046: real time    1.0244

 eigenvalue-minimisations  :   412
 total energy-change (2. order) :-0.3088553E-07  (-0.1075233E-06)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0639339 magnetization 

  free energy =  -0.460825222057E+03  energy without entropy=  -0.460571209993E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2972: real time    0.2976
    FORHAR:  cpu time    0.2274: real time    0.2276
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.32814  -627.15368  -624.77631     0.33070    -1.17816     1.54790
  Hartree     4.92489     4.71811     6.83380    -0.61883     0.07596     0.48098
  E(xc)    -439.66110  -439.65072  -439.61921     0.01436    -0.00504    -0.01527
  Local      22.05661    23.00039    18.04728     1.51489    -0.13888    -1.62024
  n-local   376.96214   376.96214   376.96214     0.00000     0.00000     0.00000
  augment    17.17071    17.17071    17.17071     0.00000     0.00000     0.00000
  Kinetic   622.26842   622.52599   620.81751    -0.69887     0.27859     0.16494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.48203     9.66145     7.52442     0.54226    -0.96754     0.55830
  in kB       2.97735     3.03369     2.36266     0.17027    -0.30381     0.17531
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.89 kB
  Total+kin.     5.214       5.088       4.363       0.217      -0.383       0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.82522206 eV

  energy  without entropy=     -460.57120999  energy(sigma->0) =     -460.69821602
 
 d Force = 0.3180824E-01[ 0.127E-01, 0.509E-01]  d Energy = 0.3182589E-01-0.177E-04
 d Force = 0.1292703E+00[ 0.894E-01, 0.169E+00]  d Ewald  = 0.1292742E+00-0.382E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2005


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.825222  see above
  kinetic energy EKIN   =        10.072909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.96 K)
  nose potential ES     =       -10.620745
  nose kinetic   EPS    =         0.014170
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358887 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3805: real time    0.5888
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        802.50        796.48

    ORTHCH:  cpu time    0.1010: real time    0.1010
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time    5.9693: real time    6.3688


--------------------------------------- Iteration   3906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1165
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5864: real time    1.5866
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7617: real time    1.7989

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2945874E-01  (-0.7319352E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0638144 magnetization 

  free energy =  -0.460854680763E+03  energy without entropy=  -0.460600182224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0726: real time    1.0731
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2595: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7951388E-05  (-0.7903732E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0637907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5700
  0.5700

  free energy =  -0.460854688714E+03  energy without entropy=  -0.460600184201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9282: real time    0.9284
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0595: real time    1.0764

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3663808E-07  (-0.1538464E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0637907 magnetization 

  free energy =  -0.460854688751E+03  energy without entropy=  -0.460600188727E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3367: real time    0.3368
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.18920  -627.41897  -624.77922     0.25523    -1.16891     1.54890
  Hartree     4.95589     4.57790     6.85242    -0.64722     0.08233     0.42921
  E(xc)    -439.65645  -439.64101  -439.61817     0.01629    -0.00490    -0.01188
  Local      21.95938    23.39598    17.97687     1.60060    -0.16178    -1.45669
  n-local   376.95251   376.95251   376.95251     0.00000     0.00000     0.00000
  augment    17.16950    17.16950    17.16950     0.00000     0.00000     0.00000
  Kinetic   622.23432   622.38505   620.91177    -0.76471     0.26588     0.07175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.51446     9.50947     7.55419     0.46019    -0.98738     0.58129
  in kB       2.98754     2.98597     2.37201     0.14450    -0.31004     0.18253
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.90 kB
  Total+kin.     5.261       5.050       4.400       0.188      -0.394       0.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85468875 eV

  energy  without entropy=     -460.60018873  energy(sigma->0) =     -460.72743874
 
 d Force = 0.2945233E-01[ 0.101E-01, 0.488E-01]  d Energy = 0.2946669E-01-0.144E-04
 d Force = 0.1292615E+00[ 0.889E-01, 0.170E+00]  d Ewald  = 0.1292650E+00-0.349E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.854689  see above
  kinetic energy EKIN   =        10.182406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.36 K)
  nose potential ES     =       -10.697746
  nose kinetic   EPS    =         0.010440
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359589 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3786: real time    0.5644
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        802.46        796.05

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.0712: real time    6.4321


--------------------------------------- Iteration   3907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5737: real time    1.5739
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7488: real time    1.7837

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2647426E-01  (-0.7214780E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636821 magnetization 

  free energy =  -0.460881162976E+03  energy without entropy=  -0.460626087153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1130
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0723: real time    1.0725
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2598: real time    1.2780

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6368314E-05  (-0.6337336E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.460881169344E+03  energy without entropy=  -0.460626098089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1227
    SETDIJ:  cpu time    0.0261: real time    0.0278
     EDDAV:  cpu time    0.9624: real time    0.9627
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0879: real time    1.1163

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3346622E-07  (-0.1140901E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0636618 magnetization 

  free energy =  -0.460881169378E+03  energy without entropy=  -0.460626094839E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2163: real time    0.2164
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.06171  -627.66957  -624.78396     0.17947    -1.16584     1.54005
  Hartree     4.98616     4.44057     6.86771    -0.67153     0.08561     0.37492
  E(xc)    -439.65061  -439.63330  -439.61746     0.01825    -0.00470    -0.00858
  Local      21.86708    23.77888    17.91312     1.67999    -0.17777    -1.28546
  n-local   376.93698   376.93698   376.93698     0.00000     0.00000     0.00000
  augment    17.16842    17.16842    17.16842     0.00000     0.00000     0.00000
  Kinetic   622.20158   622.24230   621.00906    -0.82664     0.25263    -0.01571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.53642     9.35280     7.58238     0.37954    -1.01007     0.60522
  in kB       2.99443     2.93677     2.38086     0.11918    -0.31716     0.19004
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.91 kB
  Total+kin.     5.300       5.008       4.433       0.159      -0.406       0.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88116938 eV

  energy  without entropy=     -460.62609484  energy(sigma->0) =     -460.75363211
 
 d Force = 0.2648182E-01[ 0.690E-02, 0.461E-01]  d Energy = 0.2648063E-01 0.120E-05
 d Force = 0.1278486E+00[ 0.870E-01, 0.169E+00]  d Ewald  = 0.1278516E+00-0.298E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.881169  see above
  kinetic energy EKIN   =        10.276079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.27 K)
  nose potential ES     =       -10.761756
  nose kinetic   EPS    =         0.006671
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360175 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3780: real time    0.5961
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.45 KBytes
  max/ min on nodes  :        802.11        795.94

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.0937: real time    6.4910


--------------------------------------- Iteration   3908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1142
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5170: real time    1.5172
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6920: real time    1.7251

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.2305402E-01  (-0.7161923E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0635630 magnetization 

  free energy =  -0.460904223364E+03  energy without entropy=  -0.460648480698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1173
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0847: real time    1.0849
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0587
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2725: real time    1.2962

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4803700E-05  (-0.4755096E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0635441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  0.5756

  free energy =  -0.460904228167E+03  energy without entropy=  -0.460648482953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1161
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8344: real time    0.8346
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9559: real time    0.9778

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.1638318E-07  (-0.1108382E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0635441 magnetization 

  free energy =  -0.460904228151E+03  energy without entropy=  -0.460648485829E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2180: real time    0.2180
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1252: real time    0.1252
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.94679  -627.90323  -624.79038     0.10420    -1.16935     1.52151
  Hartree     5.01248     4.30846     6.88131    -0.69161     0.08584     0.31842
  E(xc)    -439.64385  -439.62694  -439.61683     0.02022    -0.00445    -0.00539
  Local      21.78330    24.14456    17.85466     1.75230    -0.18635    -1.10788
  n-local   376.93043   376.93043   376.93043     0.00000     0.00000     0.00000
  augment    17.16744    17.16744    17.16744     0.00000     0.00000     0.00000
  Kinetic   622.17031   622.09936   621.10883    -0.88392     0.23825    -0.09635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.56183     9.20858     7.62397     0.30119    -1.03607     0.63030
  in kB       3.00241     2.89149     2.39392     0.09457    -0.32532     0.19791
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.92 kB
  Total+kin.     5.336       4.966       4.468       0.129      -0.418       0.373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90422815 eV

  energy  without entropy=     -460.64848583  energy(sigma->0) =     -460.77635699
 
 d Force = 0.2303773E-01[ 0.336E-02, 0.427E-01]  d Energy = 0.2305877E-01-0.210E-04
 d Force = 0.1251689E+00[ 0.839E-01, 0.166E+00]  d Ewald  = 0.1251719E+00-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1999


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.904228  see above
  kinetic energy EKIN   =        10.350643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.59 K)
  nose potential ES     =       -10.810464
  nose kinetic   EPS    =         0.003384
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360665 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.5754
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6397.97 KBytes
  max/ min on nodes  :        802.11        794.92

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9081: real time    6.2761


--------------------------------------- Iteration   3909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1191
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5916: real time    1.5919
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7671: real time    1.8077

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1927148E-01  (-0.8717127E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0634492 magnetization 

  free energy =  -0.460923499651E+03  energy without entropy=  -0.460666990400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1140
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0611: real time    1.0618
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2479: real time    1.2673

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1072049E-04  (-0.1071464E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0634364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  0.6265

  free energy =  -0.460923510372E+03  energy without entropy=  -0.460667005828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1125
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0246: real time    1.0248
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.1424: real time    1.1676

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.1155740E-06  (-0.1833081E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0634364 magnetization 

  free energy =  -0.460923510487E+03  energy without entropy=  -0.460667002970E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3349: real time    0.3352
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2956: real time    0.2959
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -625.84547  -628.11793  -624.79840     0.03014    -1.17970     1.49358
  Hartree     5.03851     4.18032     6.89134    -0.70721     0.08287     0.26012
  E(xc)    -439.63673  -439.62107  -439.61604     0.02220    -0.00412    -0.00237
  Local      21.70443    24.49239    17.80397     1.81667    -0.18684    -0.92551
  n-local   376.92476   376.92476   376.92476     0.00000     0.00000     0.00000
  augment    17.16656    17.16656    17.16656     0.00000     0.00000     0.00000
  Kinetic   622.14101   621.95741   621.21048    -0.93585     0.22218    -0.16888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58159     9.07096     7.67118     0.22596    -1.06562     0.65694
  in kB       3.00861     2.84828     2.40875     0.07095    -0.33460     0.20628
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.93 kB
  Total+kin.     5.364       4.924       4.501       0.100      -0.432       0.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92351049 eV

  energy  without entropy=     -460.66700297  energy(sigma->0) =     -460.79525673
 
 d Force = 0.1927024E-01[-0.544E-03, 0.391E-01]  d Energy = 0.1928234E-01-0.121E-04
 d Force = 0.1213893E+00[ 0.798E-01, 0.163E+00]  d Ewald  = 0.1213921E+00-0.287E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.1948


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.923510  see above
  kinetic energy EKIN   =        10.403483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.23 K)
  nose potential ES     =       -10.842030
  nose kinetic   EPS    =         0.001049
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361009 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3807: real time    0.5595
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6399.10 KBytes
  max/ min on nodes  :        801.99        795.20

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1542: real time    6.5128


--------------------------------------- Iteration   3910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1168
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5683: real time    1.5686
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7439: real time    1.7800

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1521512E-01  (-0.8579439E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0633512 magnetization 

  free energy =  -0.460938725492E+03  energy without entropy=  -0.460681362049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1160
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0498: real time    1.0500
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2301: real time    1.2600

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8306987E-05  (-0.8265300E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0633463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.460938733799E+03  energy without entropy=  -0.460681368014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1115
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.0094: real time    1.0095
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1326: real time    1.1505

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.3856576E-07  (-0.1536273E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0633463 magnetization 

  free energy =  -0.460938733838E+03  energy without entropy=  -0.460681369635E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.75863  -628.31192  -624.80797    -0.04196    -1.19702     1.45675
  Hartree     5.06022     4.05891     6.89948    -0.71829     0.07687     0.20047
  E(xc)    -439.62983  -439.61485  -439.61488     0.02415    -0.00371     0.00046
  Local      21.63496    24.81774    17.75970     1.87246    -0.17901    -0.73980
  n-local   376.92974   376.92974   376.92974     0.00000     0.00000     0.00000
  augment    17.16582    17.16582    17.16582     0.00000     0.00000     0.00000
  Kinetic   622.11372   621.81829   621.31329    -0.98200     0.20397    -0.23255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.60450     8.95224     7.73369     0.15436    -1.09890     0.68532
  in kB       3.01581     2.81100     2.42837     0.04847    -0.34505     0.21519
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.93 kB
  Total+kin.     5.386       4.883       4.535       0.071      -0.447       0.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93873384 eV

  energy  without entropy=     -460.68136964  energy(sigma->0) =     -460.81005174
 
 d Force = 0.1522076E-01[-0.469E-02, 0.351E-01]  d Energy = 0.1522335E-01-0.259E-05
 d Force = 0.1167304E+00[ 0.750E-01, 0.159E+00]  d Ewald  = 0.1167331E+00-0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2000


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.938734  see above
  kinetic energy EKIN   =        10.432664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.14 K)
  nose potential ES     =       -10.855152
  nose kinetic   EPS    =         0.000026
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361196 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3806: real time    0.5736
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        801.52        795.23

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.0986: real time    6.4916


--------------------------------------- Iteration   3911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1162
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5517: real time    1.5520
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7263: real time    1.7626

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.1098991E-01  (-0.8656038E-04)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632842 magnetization 

  free energy =  -0.460949723714E+03  energy without entropy=  -0.460691419874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1151
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2537: real time    1.2816

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6841458E-05  (-0.6809326E-05)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454

  free energy =  -0.460949730555E+03  energy without entropy=  -0.460691428741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1105
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9360: real time    0.9364
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0542: real time    1.0760

 eigenvalue-minimisations  :   452
 total energy-change (2. order) :-0.5377569E-07  (-0.1278319E-06)
 number of electron     250.0000019 magnetization 
 augmentation part        2.0632838 magnetization 

  free energy =  -0.460949730609E+03  energy without entropy=  -0.460691427700E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.68703  -628.48377  -624.81915    -0.11143    -1.22133     1.41164
  Hartree     5.08194     3.94231     6.90413    -0.72474     0.06783     0.13994
  E(xc)    -439.62360  -439.60767  -439.61330     0.02602    -0.00324     0.00306
  Local      21.57048    25.12120    17.72408     1.91905    -0.16257    -0.55242
  n-local   376.93488   376.93488   376.93488     0.00000     0.00000     0.00000
  augment    17.16531    17.16531    17.16531     0.00000     0.00000     0.00000
  Kinetic   622.08920   621.68318   621.41641    -1.02195     0.18335    -0.28646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61967     8.84395     7.80085     0.08696    -1.13596     0.71577
  in kB       3.02057     2.77700     2.44946     0.02730    -0.35669     0.22475
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.19 kB
  total pressure  =      4.94 kB
  Total+kin.     5.400       4.841       4.566       0.043      -0.463       0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94973061 eV

  energy  without entropy=     -460.69142770  energy(sigma->0) =     -460.82057915
 
 d Force = 0.1099005E-01[-0.899E-02, 0.310E-01]  d Energy = 0.1099677E-01-0.672E-05
 d Force = 0.1114184E+00[ 0.695E-01, 0.153E+00]  d Ewald  = 0.1114217E+00-0.323E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2025


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.949731  see above
  kinetic energy EKIN   =        10.437093
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.27 K)
  nose potential ES     =       -10.849110
  nose kinetic   EPS    =         0.000516
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361231 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5838
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6399.22 KBytes
  max/ min on nodes  :        802.34        795.16

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0258: real time    6.4205


--------------------------------------- Iteration   3912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5523: real time    1.5527
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7273: real time    1.7664

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.6786908E-02  (-0.9088983E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0632486 magnetization 

  free energy =  -0.460956517463E+03  energy without entropy=  -0.460697213462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1159
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0598: real time    1.0600
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0586
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2685

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1002188E-04  (-0.9991297E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0632496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.460956527485E+03  energy without entropy=  -0.460697222350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1114
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9462: real time    0.9466
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0708: real time    1.0854

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.7261724E-07  (-0.1816619E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0632496 magnetization 

  free energy =  -0.460956527557E+03  energy without entropy=  -0.460697223063E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.63123  -628.63236  -624.83208    -0.17762    -1.25257     1.35907
  Hartree     5.09974     3.83361     6.90617    -0.72657     0.05602     0.07902
  E(xc)    -439.61828  -439.59934  -439.61138     0.02776    -0.00275     0.00542
  Local      21.51517    25.39842    17.69677     1.95588    -0.13765    -0.36486
  n-local   376.94921   376.94921   376.94921     0.00000     0.00000     0.00000
  augment    17.16502    17.16502    17.16502     0.00000     0.00000     0.00000
  Kinetic   622.06730   621.55360   621.51878    -1.05554     0.16021    -0.33011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63543     8.75666     7.88100     0.02391    -1.17674     0.74854
  in kB       3.02552     2.74959     2.47463     0.00751    -0.36950     0.23504
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.93 kB
  Total+kin.     5.406       4.803       4.596       0.016      -0.481       0.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95652756 eV

  energy  without entropy=     -460.69722306  energy(sigma->0) =     -460.82687531
 
 d Force = 0.6801711E-02[-0.131E-01, 0.267E-01]  d Energy = 0.6796949E-02 0.476E-05
 d Force = 0.1057231E+00[ 0.638E-01, 0.148E+00]  d Ewald  = 0.1057263E+00-0.323E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1991


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.956528  see above
  kinetic energy EKIN   =        10.416693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.64 K)
  nose potential ES     =       -10.823795
  nose kinetic   EPS    =         0.002530
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361100 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5647
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        802.07        795.94

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0404: real time    6.3910


--------------------------------------- Iteration   3913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1178
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5674: real time    1.5678
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7420: real time    1.7794

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2883469E-02  (-0.8715248E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0632338 magnetization 

  free energy =  -0.460959410954E+03  energy without entropy=  -0.460699065845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0720: real time    1.0722
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2634: real time    1.2841

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9087102E-05  (-0.9097940E-05)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0632303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7393
  0.7393

  free energy =  -0.460959420041E+03  energy without entropy=  -0.460699072652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0948: real time    0.1121
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0730: real time    1.0732
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1963: real time    1.2142

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.9704900E-07  (-0.1747720E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0632303 magnetization 

  free energy =  -0.460959420138E+03  energy without entropy=  -0.460699073774E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3348
    STRESS:  cpu time    0.1242: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2265: real time    0.2267
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -625.59161  -628.75700  -624.84696    -0.23990    -1.29055     1.29995
  Hartree     5.11748     3.73042     6.90485    -0.72370     0.04147     0.01823
  E(xc)    -439.61398  -439.59006  -439.60926     0.02931    -0.00228     0.00754
  Local      21.46500    25.65119    17.67915     1.98234    -0.10434    -0.17877
  n-local   376.96767   376.96767   376.96767     0.00000     0.00000     0.00000
  augment    17.16485    17.16485    17.16485     0.00000     0.00000     0.00000
  Kinetic   622.04863   621.43017   621.61903    -1.08251     0.13457    -0.36312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64654     8.68575     7.96784    -0.03446    -1.22113     0.78383
  in kB       3.02901     2.72732     2.50190    -0.01082    -0.38343     0.24612
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.18 kB
  total pressure  =      4.93 kB
  Total+kin.     5.404       4.766       4.623      -0.010      -0.499       0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95942014 eV

  energy  without entropy=     -460.69907377  energy(sigma->0) =     -460.82924696
 
 d Force = 0.2894536E-02[-0.169E-01, 0.227E-01]  d Energy = 0.2892581E-02 0.196E-05
 d Force = 0.9989239E-01[ 0.581E-01, 0.142E+00]  d Ewald  = 0.9989605E-01-0.366E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1429: real time    0.2007


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.959420  see above
  kinetic energy EKIN   =        10.372421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.27 K)
  nose potential ES     =       -10.779709
  nose kinetic   EPS    =         0.005884
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360824 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.5498
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6400.74 KBytes
  max/ min on nodes  :        802.27        796.29

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.1962: real time    6.5400


--------------------------------------- Iteration   3914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1150
    SETDIJ:  cpu time    0.0266: real time    0.0269
     EDDAV:  cpu time    1.5850: real time    1.5852
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7602: real time    1.7949

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.7328917E-03  (-0.9460158E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632188 magnetization 

  free energy =  -0.460958687149E+03  energy without entropy=  -0.460697289429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0949: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0630: real time    1.0632
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2498: real time    1.2694

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1025656E-04  (-0.1019987E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5878
  0.5878

  free energy =  -0.460958697406E+03  energy without entropy=  -0.460697299485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1092
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9671: real time    0.9673
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0888: real time    1.1039

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.5426409E-07  (-0.2013871E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0632222 magnetization 

  free energy =  -0.460958697460E+03  energy without entropy=  -0.460697299465E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3355: real time    0.3356
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2273
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.56837  -628.85731  -624.86406    -0.29770    -1.33500     1.23534
  Hartree     5.13140     3.63595     6.90018    -0.71610     0.02458    -0.04200
  E(xc)    -439.61070  -439.58034  -439.60707     0.03071    -0.00180     0.00939
  Local      21.42390    25.87570    17.67173     1.99790    -0.06319     0.00448
  n-local   376.98878   376.98878   376.98878     0.00000     0.00000     0.00000
  augment    17.16479    17.16479    17.16479     0.00000     0.00000     0.00000
  Kinetic   622.03297   621.31410   621.71591    -1.10293     0.10652    -0.38545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65127     8.63017     8.05877    -0.08812    -1.26889     0.82176
  in kB       3.03050     2.70987     2.53045    -0.02767    -0.39843     0.25803
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.92 kB
  Total+kin.     5.393       4.730       4.647      -0.036      -0.519       0.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95869746 eV

  energy  without entropy=     -460.69729947  energy(sigma->0) =     -460.82799846
 
 d Force =-0.7508082E-03[-0.205E-01, 0.190E-01]  d Energy =-0.7226779E-03-0.281E-04
 d Force = 0.9416336E-01[ 0.525E-01, 0.136E+00]  d Ewald  = 0.9416770E-01-0.434E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2158


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.958697  see above
  kinetic energy EKIN   =        10.305974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.20 K)
  nose potential ES     =       -10.717945
  nose kinetic   EPS    =         0.010229
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360440 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3799: real time    0.5434
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        802.81        796.02

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0848: real time    6.4367


--------------------------------------- Iteration   3915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5605: real time    1.5607
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7355: real time    1.7718

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.4070257E-02  (-0.1092524E-03)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632202 magnetization 

  free energy =  -0.460954627149E+03  energy without entropy=  -0.460692201434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1126
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0595: real time    1.0599
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2465: real time    1.2667

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1774442E-04  (-0.1774711E-04)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  0.7071

  free energy =  -0.460954644893E+03  energy without entropy=  -0.460692218946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1153
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0290: real time    1.0292
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1494: real time    1.1724

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.1856570E-06  (-0.2708278E-06)
 number of electron     250.0000003 magnetization 
 augmentation part        2.0632378 magnetization 

  free energy =  -0.460954645079E+03  energy without entropy=  -0.460692218976E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.56147  -628.93331  -624.88374    -0.35048    -1.38562     1.16636
  Hartree     5.14553     3.54706     6.89219    -0.70391     0.00543    -0.10136
  E(xc)    -439.60855  -439.57089  -439.60480     0.03201    -0.00126     0.01093
  Local      21.38747    26.07539    17.67505     2.00224    -0.01469     0.18369
  n-local   377.01360   377.01360   377.01360     0.00000     0.00000     0.00000
  augment    17.16493    17.16493    17.16493     0.00000     0.00000     0.00000
  Kinetic   622.02131   621.20572   621.80820    -1.11678     0.07642    -0.39739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.65133     8.59101     8.15394    -0.13691    -1.31973     0.86223
  in kB       3.03051     2.69757     2.56033    -0.04299    -0.41439     0.27074
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.91 kB
  Total+kin.     5.374       4.697       4.668      -0.060      -0.540       0.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95464508 eV

  energy  without entropy=     -460.69221898  energy(sigma->0) =     -460.82343203
 
 d Force =-0.4044305E-02[-0.236E-01, 0.155E-01]  d Energy =-0.4052381E-02 0.808E-05
 d Force = 0.8876708E-01[ 0.474E-01, 0.130E+00]  d Ewald  = 0.8877183E-01-0.475E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.1931


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.954645  see above
  kinetic energy EKIN   =        10.219801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.52 K)
  nose potential ES     =       -10.640141
  nose kinetic   EPS    =         0.015089
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359897 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3768: real time    0.5538
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6403.63 KBytes
  max/ min on nodes  :        802.34        796.56

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1194: real time    6.4667


--------------------------------------- Iteration   3916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5467: real time    1.5470
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7223: real time    1.7629

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6843929E-02  (-0.9742276E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632642 magnetization 

  free energy =  -0.460947800964E+03  energy without entropy=  -0.460684402526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0573: real time    1.0576
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.2658

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1052404E-04  (-0.1051299E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.460947811488E+03  energy without entropy=  -0.460684413739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0933: real time    0.1122
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9926: real time    0.9935
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1141: real time    1.1348

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.7681274E-07  (-0.2024063E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0632746 magnetization 

  free energy =  -0.460947811565E+03  energy without entropy=  -0.460684413068E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.2165: real time    0.2166
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.57070  -628.98535  -624.90637    -0.39775    -1.44204     1.09422
  Hartree     5.15565     3.46683     6.88072    -0.68724    -0.01540    -0.15919
  E(xc)    -439.60764  -439.56244  -439.60241     0.03325    -0.00059     0.01212
  Local      21.36010    26.24735    17.68962     1.99509     0.04016     0.35738
  n-local   377.04443   377.04443   377.04443     0.00000     0.00000     0.00000
  augment    17.16524    17.16524    17.16524     0.00000     0.00000     0.00000
  Kinetic   622.01304   621.10562   621.89505    -1.12431     0.04454    -0.39927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.64862     8.57019     8.25478    -0.18096    -1.37333     0.90526
  in kB       3.02966     2.69103     2.59200    -0.05682    -0.43123     0.28425
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.90 kB
  Total+kin.     5.349       4.668       4.687      -0.082      -0.562       0.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94781157 eV

  energy  without entropy=     -460.68441307  energy(sigma->0) =     -460.81611232
 
 d Force =-0.6839031E-02[-0.262E-01, 0.125E-01]  d Energy =-0.6833514E-02-0.552E-05
 d Force = 0.8389979E-01[ 0.429E-01, 0.125E+00]  d Ewald  = 0.8390475E-01-0.496E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2022


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.947812  see above
  kinetic energy EKIN   =        10.117046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.33 K)
  nose potential ES     =       -10.548423
  nose kinetic   EPS    =         0.019925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359264 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3798: real time    0.5453
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6404.22 KBytes
  max/ min on nodes  :        801.91        796.48

    ORTHCH:  cpu time    0.1021: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1375: real time    6.4857


--------------------------------------- Iteration   3917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5722: real time    1.5724
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7468: real time    1.7843

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.9065843E-02  (-0.1067977E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0633117 magnetization 

  free energy =  -0.460938745645E+03  energy without entropy=  -0.460674466130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1110
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0626: real time    1.0631
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2397: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1119083E-04  (-0.1118119E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0633253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  0.7014

  free energy =  -0.460938756836E+03  energy without entropy=  -0.460674473785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0078: real time    1.0081
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1332: real time    1.1501

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.8697361E-07  (-0.2061728E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0633253 magnetization 

  free energy =  -0.460938756923E+03  energy without entropy=  -0.460674475465E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3351: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2956: real time    0.2957
    FORHAR:  cpu time    0.2277: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.59564  -629.01415  -624.93238    -0.43905    -1.50386     1.02016
  Hartree     5.16618     3.39221     6.86589    -0.66635    -0.03773    -0.21523
  E(xc)    -439.60809  -439.55559  -439.59974     0.03440     0.00025     0.01296
  Local      21.33693    26.39539    17.71584     1.97637     0.10055     0.52461
  n-local   377.07367   377.07367   377.07367     0.00000     0.00000     0.00000
  augment    17.16570    17.16570    17.16570     0.00000     0.00000     0.00000
  Kinetic   622.00885   621.01431   621.97475    -1.12558     0.01138    -0.39190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.63610     8.56005     8.35223    -0.22020    -1.42942     0.95061
  in kB       3.02573     2.68785     2.62260    -0.06914    -0.44884     0.29849
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.89 kB
  Total+kin.     5.316       4.640       4.702      -0.103      -0.584       0.382


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93875692 eV

  energy  without entropy=     -460.67447546  energy(sigma->0) =     -460.80661619
 
 d Force =-0.9074856E-02[-0.282E-01, 0.101E-01]  d Energy =-0.9054642E-02-0.202E-04
 d Force = 0.7973033E-01[ 0.391E-01, 0.120E+00]  d Ewald  = 0.7973572E-01-0.539E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.938757  see above
  kinetic energy EKIN   =        10.001318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.74 K)
  nose potential ES     =       -10.445325
  nose kinetic   EPS    =         0.024201
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358564 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3795: real time    0.5667
    FEWALD:  cpu time    0.0241: real time    0.0242

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        801.88        796.13

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time    6.1154: real time    6.4836


--------------------------------------- Iteration   3918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5482: real time    1.5484
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7236: real time    1.7603

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1060284E-01  (-0.1089199E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633741 magnetization 

  free energy =  -0.460928154001E+03  energy without entropy=  -0.460663106319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1206
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0594: real time    1.0596
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2540: real time    1.2744

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5501633E-05  (-0.5464317E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.6810

  free energy =  -0.460928159502E+03  energy without entropy=  -0.460663112204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9632: real time    0.9635
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0869: real time    1.1074

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.1466969E-07  (-0.1260098E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0633840 magnetization 

  free energy =  -0.460928159488E+03  energy without entropy=  -0.460663112235E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -625.63571  -629.02070  -624.96216    -0.47398    -1.57067     0.94545
  Hartree     5.17322     3.32592     6.84704    -0.64131    -0.06123    -0.26902
  E(xc)    -439.60976  -439.55067  -439.59674     0.03540     0.00126     0.01351
  Local      21.32198    26.51761    17.75461     1.94579     0.16563     0.68425
  n-local   377.09787   377.09787   377.09787     0.00000     0.00000     0.00000
  augment    17.16625    17.16625    17.16625     0.00000     0.00000     0.00000
  Kinetic   622.00789   620.93190   622.04642    -1.12088    -0.02261    -0.37575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.61024     8.55668     8.44180    -0.25499    -1.48762     0.99844
  in kB       3.01761     2.68679     2.65072    -0.08007    -0.46711     0.31351
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.87 kB
  Total+kin.     5.275       4.614       4.711      -0.123      -0.607       0.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92815949 eV

  energy  without entropy=     -460.66311223  energy(sigma->0) =     -460.79563586
 
 d Force =-0.1061336E-01[-0.295E-01, 0.823E-02]  d Energy =-0.1059744E-01-0.159E-04
 d Force = 0.7639888E-01[ 0.362E-01, 0.117E+00]  d Ewald  = 0.7640427E-01-0.540E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2156


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.928159  see above
  kinetic energy EKIN   =         9.876612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.86 K)
  nose potential ES     =       -10.333703
  nose kinetic   EPS    =         0.027449
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357802 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5677
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.45 KBytes
  max/ min on nodes  :        801.64        796.13

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0621: real time    6.4478


--------------------------------------- Iteration   3919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1169
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5395: real time    1.5397
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7153: real time    1.7522

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.1139201E-01  (-0.1208514E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0634265 magnetization 

  free energy =  -0.460916767490E+03  energy without entropy=  -0.460651094306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1165
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0604: real time    1.0605
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2692

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5792215E-05  (-0.5756603E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0634352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340

  free energy =  -0.460916773282E+03  energy without entropy=  -0.460651100418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9220: real time    0.9223
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0481: real time    1.0687

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.2018623E-08  (-0.1271823E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0634352 magnetization 

  free energy =  -0.460916773280E+03  energy without entropy=  -0.460651101493E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0770: real time    0.0770
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.69015  -629.00630  -624.99613    -0.50222    -1.64203     0.87134
  Hartree     5.18037     3.26491     6.82472    -0.61241    -0.08547    -0.32022
  E(xc)    -439.61227  -439.54767  -439.59342     0.03617     0.00242     0.01383
  Local      21.31118    26.61839    17.80566     1.90339     0.23409     0.83542
  n-local   377.12626   377.12626   377.12626     0.00000     0.00000     0.00000
  augment    17.16676    17.16676    17.16676     0.00000     0.00000     0.00000
  Kinetic   622.01068   620.85793   622.10879    -1.11026    -0.05696    -0.35194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.58134     8.56877     8.53115    -0.28532    -1.54794     1.04844
  in kB       3.00854     2.69059     2.67878    -0.08959    -0.48605     0.32921
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.06 kB
  total pressure  =      4.85 kB
  Total+kin.     5.231       4.593       4.719      -0.141      -0.631       0.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91677328 eV

  energy  without entropy=     -460.65110149  energy(sigma->0) =     -460.78393739
 
 d Force =-0.1138174E-01[-0.299E-01, 0.716E-02]  d Energy =-0.1138621E-01 0.447E-05
 d Force = 0.7399964E-01[ 0.343E-01, 0.114E+00]  d Ewald  = 0.7400522E-01-0.558E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1961


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.916773  see above
  kinetic energy EKIN   =         9.747094
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.84 K)
  nose potential ES     =       -10.216631
  nose kinetic   EPS    =         0.029324
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356988 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3791: real time    0.5477
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6401.48 KBytes
  max/ min on nodes  :        802.15        795.70

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0709: real time    6.4169


--------------------------------------- Iteration   3920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1193
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5681: real time    1.5683
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7435: real time    1.7837

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1149331E-01  (-0.1327236E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0634582 magnetization 

  free energy =  -0.460905279974E+03  energy without entropy=  -0.460639141099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1095
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2605: real time    1.2744

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7302666E-05  (-0.7288273E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0634739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  0.6699

  free energy =  -0.460905287276E+03  energy without entropy=  -0.460639148164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0958: real time    0.1121
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.9298: real time    0.9305
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0543: real time    1.0705

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2439492E-07  (-0.1400349E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0634739 magnetization 

  free energy =  -0.460905287301E+03  energy without entropy=  -0.460639148278E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3354: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2267: real time    0.2268
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.75807  -628.97247  -625.03461    -0.52347    -1.71751     0.79907
  Hartree     5.18433     3.21123     6.79841    -0.57985    -0.10996    -0.36850
  E(xc)    -439.61493  -439.54632  -439.59001     0.03668     0.00366     0.01400
  Local      21.30777    26.69685    17.86968     1.84919     0.30471     0.97730
  n-local   377.15645   377.15645   377.15645     0.00000     0.00000     0.00000
  augment    17.16715    17.16715    17.16715     0.00000     0.00000     0.00000
  Kinetic   622.01629   620.79234   622.16140    -1.09421    -0.09116    -0.32137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.54749     8.59374     8.61698    -0.31166    -1.61027     1.10050
  in kB       2.99791     2.69843     2.70573    -0.09786    -0.50562     0.34555
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.83 kB
  Total+kin.     5.184       4.576       4.725      -0.158      -0.656       0.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90528730 eV

  energy  without entropy=     -460.63914828  energy(sigma->0) =     -460.77221779
 
 d Force =-0.1151127E-01[-0.299E-01, 0.686E-02]  d Energy =-0.1148598E-01-0.253E-04
 d Force = 0.7258149E-01[ 0.334E-01, 0.112E+00]  d Ewald  = 0.7258678E-01-0.528E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1445: real time    0.2222


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.905287  see above
  kinetic energy EKIN   =         9.616760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.79 K)
  nose potential ES     =       -10.097307
  nose kinetic   EPS    =         0.029640
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356195 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3746: real time    0.5644
    FEWALD:  cpu time    0.0229: real time    0.0232

 real space projection operators:
  total allocation   :       6402.93 KBytes
  max/ min on nodes  :        802.19        796.48

    ORTHCH:  cpu time    0.1012: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0456: real time    6.4228


--------------------------------------- Iteration   3921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1218
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.6040: real time    1.6042
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0047: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    1.7807: real time    1.8227

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1105678E-01  (-0.1404153E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0634890 magnetization 

  free energy =  -0.460894230491E+03  energy without entropy=  -0.460627790565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0443: real time    1.0446
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2316: real time    1.2548

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8318295E-05  (-0.8303990E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.460894238810E+03  energy without entropy=  -0.460627799682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1241: real time    0.1414
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9547: real time    0.9550
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1069: real time    1.1239

 eigenvalue-minimisations  :   468
 total energy-change (2. order) :-0.4152844E-07  (-0.1665444E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635113 magnetization 

  free energy =  -0.460894238851E+03  energy without entropy=  -0.460627799562E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.83847  -628.92094  -625.07792    -0.53750    -1.79671     0.72982
  Hartree     5.18854     3.16226     6.76861    -0.54390    -0.13445    -0.41368
  E(xc)    -439.61703  -439.54612  -439.58687     0.03689     0.00490     0.01404
  Local      21.30772    26.75728    17.94628     1.78337     0.37631     1.10932
  n-local   377.18939   377.18939   377.18939     0.00000     0.00000     0.00000
  augment    17.16753    17.16753    17.16753     0.00000     0.00000     0.00000
  Kinetic   622.02529   620.73475   622.20368    -1.07291    -0.12468    -0.28535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.51149     8.63266     8.69921    -0.33405    -1.67463     1.15416
  in kB       2.98660     2.71065     2.73155    -0.10489    -0.52583     0.36240
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.81 kB
  Total+kin.     5.135       4.566       4.729      -0.173      -0.681       0.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89423885 eV

  energy  without entropy=     -460.62779956  energy(sigma->0) =     -460.76101921
 
 d Force =-0.1106424E-01[-0.292E-01, 0.705E-02]  d Energy =-0.1104845E-01-0.158E-04
 d Force = 0.7215966E-01[ 0.334E-01, 0.111E+00]  d Ewald  = 0.7216515E-01-0.550E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.1943


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.894239  see above
  kinetic energy EKIN   =         9.489391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.83 K)
  nose potential ES     =        -9.978946
  nose kinetic   EPS    =         0.028384
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355409 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3752: real time    0.5535
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6402.46 KBytes
  max/ min on nodes  :        801.95        796.56

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0926: real time    6.4661


--------------------------------------- Iteration   3922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    1.5928: real time    1.5932
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7666: real time    1.8057

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.9996098E-02  (-0.1437680E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635300 magnetization 

  free energy =  -0.460884242712E+03  energy without entropy=  -0.460617668558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1156
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0717: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2533: real time    1.2798

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1005175E-04  (-0.1003306E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5502
  0.5502

  free energy =  -0.460884252764E+03  energy without entropy=  -0.460617680293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1106
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    0.9505: real time    0.9508
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0771: real time    1.0913

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7209883E-07  (-0.1761784E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0635465 magnetization 

  free energy =  -0.460884252836E+03  energy without entropy=  -0.460617680630E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3344: real time    0.3348
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -625.93023  -628.85355  -625.12625    -0.54413    -1.87923     0.66475
  Hartree     5.18964     3.11976     6.73486    -0.50487    -0.15846    -0.45554
  E(xc)    -439.61796  -439.54656  -439.58446     0.03684     0.00607     0.01391
  Local      21.31430    26.79943    18.03585     1.70620     0.44768     1.23096
  n-local   377.21597   377.21597   377.21597     0.00000     0.00000     0.00000
  augment    17.16785    17.16785    17.16785     0.00000     0.00000     0.00000
  Kinetic   622.03668   620.68466   622.23543    -1.04684    -0.15706    -0.24486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.46476     8.67607     8.76776    -0.35280    -1.74099     1.20923
  in kB       2.97193     2.72428     2.75307    -0.11078    -0.54667     0.37970
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.79 kB
  Total+kin.     5.084       4.558       4.730      -0.186      -0.707       0.427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88425284 eV

  energy  without entropy=     -460.61768063  energy(sigma->0) =     -460.75096673
 
 d Force =-0.1000984E-01[-0.279E-01, 0.788E-02]  d Energy =-0.9986016E-02-0.238E-04
 d Force = 0.7270319E-01[ 0.344E-01, 0.111E+00]  d Ewald  = 0.7270825E-01-0.506E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2006


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.884253  see above
  kinetic energy EKIN   =         9.368559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.08 K)
  nose potential ES     =        -9.864690
  nose kinetic   EPS    =         0.025714
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354670 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.5687
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6401.13 KBytes
  max/ min on nodes  :        802.38        796.80

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.995
     LOOP+:  cpu time    6.0844: real time    6.4650


--------------------------------------- Iteration   3923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1186
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.6124: real time    1.6126
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7886: real time    1.8251

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.8347025E-02  (-0.1358349E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0635548 magnetization 

  free energy =  -0.460875905738E+03  energy without entropy=  -0.460609360009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1360: real time    0.1521
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.1054: real time    1.1056
       DOS:  cpu time    0.0025: real time    0.0394
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3335: real time    1.4046

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.8759506E-05  (-0.8720572E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0635703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292

  free energy =  -0.460875914498E+03  energy without entropy=  -0.460609371666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1286: real time    0.2463
    SETDIJ:  cpu time    0.0264: real time    0.0271
     EDDAV:  cpu time    1.0513: real time    1.0517
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2086: real time    1.3099

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2337083E-07  (-0.1783317E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0635703 magnetization 

  free energy =  -0.460875914521E+03  energy without entropy=  -0.460609371023E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2172: real time    0.2173
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2276: real time    0.2279
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.03218  -628.77231  -625.17969    -0.54324    -1.96467     0.60492
  Hartree     5.19078     3.08121     6.69755    -0.46311    -0.18171    -0.49380
  E(xc)    -439.61741  -439.54708  -439.58308     0.03653     0.00713     0.01359
  Local      21.32377    26.82763    18.13786     1.61812     0.51769     1.34168
  n-local   377.23819   377.23819   377.23819     0.00000     0.00000     0.00000
  augment    17.16808    17.16808    17.16808     0.00000     0.00000     0.00000
  Kinetic   622.05077   620.64120   622.25631    -1.01619    -0.18778    -0.20123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41050     8.72542     8.82372    -0.36789    -1.80933     1.26517
  in kB       2.95489     2.73978     2.77064    -0.11552    -0.56813     0.39726
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.77 kB
  Total+kin.     5.031       4.556       4.728      -0.197      -0.733       0.439


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87591452 eV

  energy  without entropy=     -460.60937102  energy(sigma->0) =     -460.74264277
 
 d Force =-0.8365602E-02[-0.260E-01, 0.927E-02]  d Energy =-0.8338315E-02-0.273E-04
 d Force = 0.7414299E-01[ 0.363E-01, 0.112E+00]  d Ewald  = 0.7414780E-01-0.480E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1965


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.875915  see above
  kinetic energy EKIN   =         9.257513
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.63 K)
  nose potential ES     =        -9.757522
  nose kinetic   EPS    =         0.021932
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353991 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6566
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        801.99        796.60

    ORTHCH:  cpu time    0.1016: real time    0.1016
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.3242: real time    6.9121


--------------------------------------- Iteration   3924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1158
    SETDIJ:  cpu time    0.0261: real time    0.0275
     EDDAV:  cpu time    1.5459: real time    1.5462
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7213: real time    1.7604

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.6228067E-02  (-0.1268193E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635728 magnetization 

  free energy =  -0.460869686431E+03  energy without entropy=  -0.460603319203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1158: real time    0.1394
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.1062: real time    1.1066
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.3153: real time    1.3400

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.9579448E-05  (-0.9552870E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662

  free energy =  -0.460869696010E+03  energy without entropy=  -0.460603329878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0912: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9965: real time    0.9967
       DOS:  cpu time    0.0022: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.1158: real time    1.1418

 eigenvalue-minimisations  :   496
 total energy-change (2. order) :-0.9111318E-07  (-0.1848957E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635850 magnetization 

  free energy =  -0.460869696101E+03  energy without entropy=  -0.460603330546E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3364: real time    0.3365
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2949: real time    0.2965
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.14304  -628.67928  -625.23825    -0.53478    -2.05267     0.55136
  Hartree     5.18916     3.04792     6.65652    -0.41903    -0.20378    -0.52835
  E(xc)    -439.61533  -439.54730  -439.58283     0.03601     0.00810     0.01306
  Local      21.33889    26.84215    18.25199     1.51966     0.58515     1.44114
  n-local   377.25809   377.25809   377.25809     0.00000     0.00000     0.00000
  augment    17.16820    17.16820    17.16820     0.00000     0.00000     0.00000
  Kinetic   622.06650   620.60375   622.26690    -0.98139    -0.21646    -0.15530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.35096     8.78205     8.86913    -0.37953    -1.87966     1.32191
  in kB       2.93620     2.75756     2.78490    -0.11917    -0.59021     0.41508
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.75 kB
  Total+kin.     4.980       4.559       4.724      -0.207      -0.760       0.452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86969610 eV

  energy  without entropy=     -460.60333055  energy(sigma->0) =     -460.73651332
 
 d Force =-0.6241681E-02[-0.237E-01, 0.113E-01]  d Energy =-0.6218420E-02-0.233E-04
 d Force = 0.7638555E-01[ 0.389E-01, 0.114E+00]  d Ewald  = 0.7638991E-01-0.437E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2782


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0138

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.869696  see above
  kinetic energy EKIN   =         9.159043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.57 K)
  nose potential ES     =        -9.660182
  nose kinetic   EPS    =         0.017449
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353387 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3797: real time    0.7441
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6400.27 KBytes
  max/ min on nodes  :        802.11        796.29

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
     LOOP+:  cpu time    6.1444: real time    6.8380


--------------------------------------- Iteration   3925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.6083: real time    1.6087
       DOS:  cpu time    0.0024: real time    0.0042
    CHARGE:  cpu time    0.0588: real time    0.0713
    MIXING:  cpu time    0.0044: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7834: real time    1.8349

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.3727978E-02  (-0.1244659E-03)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635780 magnetization 

  free energy =  -0.460865968032E+03  energy without entropy=  -0.460599908737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1187: real time    0.1823
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0624: real time    1.0633
       DOS:  cpu time    0.0028: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.3414

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1000191E-04  (-0.9961925E-05)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.460865978034E+03  energy without entropy=  -0.460599924087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1103: real time    0.1368
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.9469: real time    0.9476
       DOS:  cpu time    0.0023: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    1.0858: real time    1.1175

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4227059E-07  (-0.1717896E-06)
 number of electron     249.9999990 magnetization 
 augmentation part        2.0635914 magnetization 

  free energy =  -0.460865978077E+03  energy without entropy=  -0.460599921794E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3347
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2956: real time    0.2960
    FORHAR:  cpu time    0.2277: real time    0.2288
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.26153  -628.57657  -625.30177    -0.51875    -2.14285     0.50498
  Hartree     5.18818     3.01765     6.61216    -0.37294    -0.22435    -0.55906
  E(xc)    -439.61210  -439.54694  -439.58341     0.03530     0.00901     0.01238
  Local      21.35565    26.84715    18.37732     1.41128     0.64889     1.52905
  n-local   377.27783   377.27783   377.27783     0.00000     0.00000     0.00000
  augment    17.16826    17.16826    17.16826     0.00000     0.00000     0.00000
  Kinetic   622.08418   620.57119   622.26767    -0.94263    -0.24274    -0.10835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.28898     8.84707     8.90656    -0.38774    -1.95205     1.37900
  in kB       2.91673     2.77797     2.79665    -0.12175    -0.61294     0.43300
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.74 kB
  Total+kin.     4.930       4.568       4.720      -0.215      -0.787       0.465


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86597808 eV

  energy  without entropy=     -460.59992179  energy(sigma->0) =     -460.73294994
 
 d Force =-0.3746939E-02[-0.211E-01, 0.136E-01]  d Energy =-0.3718025E-02-0.289E-04
 d Force = 0.7930000E-01[ 0.421E-01, 0.116E+00]  d Ewald  = 0.7930366E-01-0.365E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2825


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.865978  see above
  kinetic energy EKIN   =         9.075467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.97 K)
  nose potential ES     =        -9.575101
  nose kinetic   EPS    =         0.012733
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352880 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3815: real time    0.8416
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6400.23 KBytes
  max/ min on nodes  :        801.88        797.11

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.1417: real time    7.0009


--------------------------------------- Iteration   3926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1185: real time    0.2244
    SETDIJ:  cpu time    0.0260: real time    0.0274
     EDDAV:  cpu time    1.5885: real time    1.5891
       DOS:  cpu time    0.0024: real time    0.0142
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0043: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7998: real time    1.9222

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.8736723E-03  (-0.1144145E-03)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0635805 magnetization 

  free energy =  -0.460865104362E+03  energy without entropy=  -0.460599467206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3926(   2)  ---------------------------------------


    POTLOK:  cpu time    1.6144: real time    2.5899
    SETDIJ:  cpu time    0.0267: real time    0.0273
     EDDAV:  cpu time    1.0841: real time    1.0847
       DOS:  cpu time    0.0026: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    2.7919: real time    3.7707

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8490164E-05  (-0.8487022E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0635903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271

  free energy =  -0.460865112852E+03  energy without entropy=  -0.460599477798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.6956
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8853: real time    0.8858
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0127: real time    1.6107

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.6472828E-07  (-0.1494890E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0635903 magnetization 

  free energy =  -0.460865112917E+03  energy without entropy=  -0.460599478540E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3340: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2263: real time    0.2268
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -626.38630  -628.46635  -625.36998    -0.49520    -2.23487     0.46663
  Hartree     5.18444     2.99170     6.56441    -0.32509    -0.24307    -0.58578
  E(xc)    -439.60823  -439.54599  -439.58435     0.03440     0.00990     0.01165
  Local      21.37739    26.84288    18.51313     1.29353     0.70790     1.60514
  n-local   377.29357   377.29357   377.29357     0.00000     0.00000     0.00000
  augment    17.16826    17.16826    17.16826     0.00000     0.00000     0.00000
  Kinetic   622.10262   620.54305   622.25931    -0.90043    -0.26641    -0.06109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.22026     8.91563     8.93287    -0.39279    -2.02654     1.43655
  in kB       2.89516     2.79950     2.80492    -0.12334    -0.63633     0.45107
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.73 kB
  Total+kin.     4.881       4.582       4.715      -0.221      -0.814       0.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86511292 eV

  energy  without entropy=     -460.59947854  energy(sigma->0) =     -460.73229573
 
 d Force =-0.8800529E-03[-0.181E-01, 0.163E-01]  d Energy =-0.8651597E-03-0.149E-04
 d Force = 0.8274399E-01[ 0.458E-01, 0.120E+00]  d Ewald  = 0.8274726E-01-0.327E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1455: real time    0.4189


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.865113  see above
  kinetic energy EKIN   =         9.008726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.90 K)
  nose potential ES     =        -9.504342
  nose kinetic   EPS    =         0.008263
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352465 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3817: real time    0.8479
    FEWALD:  cpu time    0.0238: real time    0.0245

 real space projection operators:
  total allocation   :       6398.91 KBytes
  max/ min on nodes  :        801.41        797.07

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    7.6554: real time   10.8979


--------------------------------------- Iteration   3927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1548
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    1.5559: real time    1.5564
       DOS:  cpu time    0.0024: real time    0.0039
    CHARGE:  cpu time    0.0601: real time    0.0609
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7326: real time    1.8097

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.2219432E-02  (-0.1089076E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635736 magnetization 

  free energy =  -0.460867332284E+03  energy without entropy=  -0.460602206170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4834: real time    1.0826
    SETDIJ:  cpu time    0.0261: real time    0.0270
     EDDAV:  cpu time    1.0514: real time    1.0518
       DOS:  cpu time    0.0024: real time    0.0073
    CHARGE:  cpu time    0.0601: real time    0.0618
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6280: real time    2.2351

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8688316E-05  (-0.8641706E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142

  free energy =  -0.460867340972E+03  energy without entropy=  -0.460602221699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7558: real time    1.2529
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    0.8849: real time    0.8851
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.6691: real time    2.1678

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3295190E-07  (-0.1709266E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0635802 magnetization 

  free energy =  -0.460867341005E+03  energy without entropy=  -0.460602218266E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -626.51599  -628.35074  -625.44244    -0.46424    -2.32835     0.43705
  Hartree     5.18166     2.96778     6.51335    -0.27594    -0.25975    -0.60843
  E(xc)    -439.60429  -439.54446  -439.58497     0.03327     0.01076     0.01096
  Local      21.39992    26.83344    18.65853     1.16731     0.76132     1.66922
  n-local   377.30276   377.30276   377.30276     0.00000     0.00000     0.00000
  augment    17.16821    17.16821    17.16821     0.00000     0.00000     0.00000
  Kinetic   622.12181   620.51822   622.24254    -0.85497    -0.28718    -0.01453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14259     8.98372     8.94650    -0.39458    -2.10320     1.49427
  in kB       2.87077     2.82088     2.80920    -0.12390    -0.66040     0.46920
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.71 kB
  Total+kin.     4.834       4.600       4.709      -0.225      -0.842       0.494


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.86734101 eV

  energy  without entropy=     -460.60221827  energy(sigma->0) =     -460.73477964
 
 d Force = 0.2229882E-02[-0.149E-01, 0.193E-01]  d Energy = 0.2228088E-02 0.179E-05
 d Force = 0.8655385E-01[ 0.498E-01, 0.123E+00]  d Ewald  = 0.8655641E-01-0.256E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.867341  see above
  kinetic energy EKIN   =         8.960264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.39 K)
  nose potential ES     =        -9.449551
  nose kinetic   EPS    =         0.004477
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352150 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3823: real time    0.9030
    FEWALD:  cpu time    0.0241: real time    0.0243

 real space projection operators:
  total allocation   :       6398.40 KBytes
  max/ min on nodes  :        801.48        796.99

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    7.2492: real time    9.9650


--------------------------------------- Iteration   3928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1171
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.5675: real time    1.5679
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7424: real time    1.7809

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.5521659E-02  (-0.1086755E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635528 magnetization 

  free energy =  -0.460872862631E+03  energy without entropy=  -0.460608317720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1295: real time    0.1659
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0746: real time    1.0750
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2961: real time    1.3351

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8194005E-05  (-0.8167831E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.460872870825E+03  energy without entropy=  -0.460608326592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1244
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    0.8869: real time    0.8871
       DOS:  cpu time    0.0021: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.0144: real time    1.0418

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3102059E-07  (-0.1505822E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635561 magnetization 

  free energy =  -0.460872870856E+03  energy without entropy=  -0.460608328015E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2946: real time    0.2958
    FORHAR:  cpu time    0.2274: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -626.64923  -628.23188  -625.51861    -0.42605    -2.42293     0.41691
  Hartree     5.17646     2.94746     6.45934    -0.22592    -0.27404    -0.62705
  E(xc)    -439.60064  -439.54238  -439.58456     0.03191     0.01153     0.01037
  Local      21.42651    26.81864    18.81208     1.03349     0.80834     1.72127
  n-local   377.31042   377.31042   377.31042     0.00000     0.00000     0.00000
  augment    17.16806    17.16806    17.16806     0.00000     0.00000     0.00000
  Kinetic   622.14040   620.49652   622.21830    -0.80674    -0.30517     0.03088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.06050     9.05535     8.95353    -0.39331    -2.18226     1.55237
  in kB       2.84499     2.84338     2.81140    -0.12350    -0.68523     0.48744
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.71 kB
  Total+kin.     4.789       4.624       4.704      -0.228      -0.871       0.509


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.87287086 eV

  energy  without entropy=     -460.60832801  energy(sigma->0) =     -460.74059944
 
 d Force = 0.5483847E-02[-0.115E-01, 0.225E-01]  d Energy = 0.5529851E-02-0.460E-04
 d Force = 0.9054411E-01[ 0.539E-01, 0.127E+00]  d Ewald  = 0.9054614E-01-0.203E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.3147


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.872871  see above
  kinetic energy EKIN   =         8.931064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.48 K)
  nose potential ES     =        -9.411925
  nose kinetic   EPS    =         0.001725
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352007 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.7374
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6397.58 KBytes
  max/ min on nodes  :        801.25        797.30

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    6.0389: real time    6.7460


--------------------------------------- Iteration   3929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1209
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5439: real time    1.5446
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7188: real time    1.7625

 eigenvalue-minimisations  :   876
 total energy-change (2. order) :-0.8801028E-02  (-0.1015015E-03)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635197 magnetization 

  free energy =  -0.460881671853E+03  energy without entropy=  -0.460617750954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1188
    SETDIJ:  cpu time    0.0265: real time    0.0269
     EDDAV:  cpu time    1.0743: real time    1.0745
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2633: real time    1.2851

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.7290553E-05  (-0.7228763E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099

  free energy =  -0.460881679143E+03  energy without entropy=  -0.460617766541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.1157
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8513: real time    0.8516
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.9692: real time    0.9966

 eigenvalue-minimisations  :   392
 total energy-change (2. order) :-0.1561602E-07  (-0.1455956E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0635267 magnetization 

  free energy =  -0.460881679159E+03  energy without entropy=  -0.460617762621E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3352: real time    0.3355
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0046: real time    0.0046
    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    32.08851    32.08851    32.08851
  Ewald    -626.78464  -628.11184  -625.59777    -0.38082    -2.51821     0.40673
  Hartree     5.17211     2.92853     6.40267    -0.17533    -0.28568    -0.64157
  E(xc)    -439.59741  -439.53966  -439.58249     0.03034     0.01220     0.00986
  Local      21.45340    26.80220    18.97247     0.89291     0.84820     1.76123
  n-local   377.31348   377.31348   377.31348     0.00000     0.00000     0.00000
  augment    17.16789    17.16789    17.16789     0.00000     0.00000     0.00000
  Kinetic   622.15864   620.47760   622.18711    -0.75589    -0.32040     0.07435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.97198     9.12671     8.95187    -0.38878    -2.26388     1.61061
  in kB       2.81720     2.86578     2.81088    -0.12208    -0.71086     0.50573
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.70 kB
  Total+kin.     4.747       4.652       4.701      -0.230      -0.900       0.525


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88167916 eV

  energy  without entropy=     -460.61776262  energy(sigma->0) =     -460.74972089
 
 d Force = 0.8818791E-02[-0.817E-02, 0.258E-01]  d Energy = 0.8808303E-02 0.105E-04
 d Force = 0.9452683E-01[ 0.579E-01, 0.131E+00]  d Ewald  = 0.9452816E-01-0.133E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1442: real time    0.2651


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.881679  see above
  kinetic energy EKIN   =         8.921689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.19 K)
  nose potential ES     =        -9.392185
  nose kinetic   EPS    =         0.000239
  ---------------------------------------------------
  total energy   ETOTAL =      -461.351936 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6941
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6398.98 KBytes
  max/ min on nodes  :        801.84        796.91

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.9370: real time    6.5152


--------------------------------------- Iteration   3930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1204
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5791: real time    1.5794
       DOS:  cpu time    0.0025: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7545: real time    1.7946

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1213157E-01  (-0.9686722E-04)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0634904 magnetization 

  free energy =  -0.460893810712E+03  energy without entropy=  -0.460630545050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1178
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0848: real time    1.0853
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2593: real time    1.2967

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9633547E-05  (-0.9623794E-05)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0634868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  0.7160

  free energy =  -0.460893820346E+03  energy without entropy=  -0.460630557459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1231
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.9848: real time    0.9850
       DOS:  cpu time    0.0022: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.1015: real time    1.1377

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9422638E-07  (-0.1690803E-06)
 number of electron     249.9999993 magnetization 
 augmentation part        2.0634868 magnetization 

  free energy =  -0.460893820440E+03  energy without entropy=  -0.460630558564E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -626.92084  -627.99266  -625.67907    -0.32883    -2.61377     0.40698
  Hartree     5.16582     2.91256     6.34363    -0.12468    -0.29443    -0.65202
  E(xc)    -439.59456  -439.53620  -439.57843     0.02859     0.01277     0.00939
  Local      21.48304    26.78357    19.13841     0.74677     0.88025     1.78913
  n-local   377.31823   377.31823   377.31823     0.00000     0.00000     0.00000
  augment    17.16760    17.16760    17.16760     0.00000     0.00000     0.00000
  Kinetic   622.17549   620.46173   622.14958    -0.70287    -0.33302     0.11561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.88329     9.20334     8.94846    -0.38101    -2.34820     1.66908
  in kB       2.78935     2.88985     2.80981    -0.11964    -0.73733     0.52409
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.70 kB
  Total+kin.     4.710       4.685       4.700      -0.229      -0.930       0.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.89382044 eV

  energy  without entropy=     -460.63055856  energy(sigma->0) =     -460.76218950
 
 d Force = 0.1213041E-01[-0.487E-02, 0.291E-01]  d Energy = 0.1214128E-01-0.109E-04
 d Force = 0.9831330E-01[ 0.616E-01, 0.135E+00]  d Ewald  = 0.9831435E-01-0.106E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2237


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.893820  see above
  kinetic energy EKIN   =         8.932255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.52 K)
  nose potential ES     =        -9.390562
  nose kinetic   EPS    =         0.000112
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352016 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3812: real time    0.6255
    FEWALD:  cpu time    0.0237: real time    0.0238

 real space projection operators:
  total allocation   :       6400.62 KBytes
  max/ min on nodes  :        801.95        797.73

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.1087: real time    6.5908


--------------------------------------- Iteration   3931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1187
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5986: real time    1.5990
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7734: real time    1.8121

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1528576E-01  (-0.9428235E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0634414 magnetization 

  free energy =  -0.460909106105E+03  energy without entropy=  -0.460646504951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0936: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0735: real time    1.0736
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2589: real time    1.2839

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1145360E-04  (-0.1140342E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0634366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.460909117558E+03  energy without entropy=  -0.460646523625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0987: real time    0.1157
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9523: real time    0.9527
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0795: real time    1.0973

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6294158E-07  (-0.1909552E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0634366 magnetization 

  free energy =  -0.460909117621E+03  energy without entropy=  -0.460646519702E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0677: real time    0.0677
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3352: real time    0.3356
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2266: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.05644  -627.87629  -625.76154    -0.27037    -2.70919     0.41798
  Hartree     5.16099     2.89733     6.28235    -0.07434    -0.30002    -0.65830
  E(xc)    -439.59195  -439.53174  -439.57242     0.02667     0.01329     0.00889
  Local      21.51140    26.76616    19.30881     0.59622     0.90384     1.80491
  n-local   377.32061   377.32061   377.32061     0.00000     0.00000     0.00000
  augment    17.16722    17.16722    17.16722     0.00000     0.00000     0.00000
  Kinetic   622.19115   620.44867   622.10611    -0.64792    -0.34319     0.15411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.79149     9.28047     8.93966    -0.36973    -2.43528     1.72759
  in kB       2.76052     2.91406     2.80705    -0.11610    -0.76468     0.54246
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.87 kB
  total pressure  =      4.70 kB
  Total+kin.     4.676       4.723       4.701      -0.227      -0.960       0.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90911762 eV

  energy  without entropy=     -460.64651970  energy(sigma->0) =     -460.77781866
 
 d Force = 0.1528786E-01[-0.179E-02, 0.324E-01]  d Energy = 0.1529718E-01-0.932E-05
 d Force = 0.1016954E+00[ 0.649E-01, 0.139E+00]  d Ewald  = 0.1016954E+00 0.765E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2665


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.909118  see above
  kinetic energy EKIN   =         8.962403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.46 K)
  nose potential ES     =        -9.406796
  nose kinetic   EPS    =         0.001289
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352222 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3803: real time    0.6543
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.81 KBytes
  max/ min on nodes  :        802.46        798.40

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1022: real time    6.6372


--------------------------------------- Iteration   3932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1190
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.6002: real time    1.6007
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7751: real time    1.8141

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1820675E-01  (-0.8976453E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0633848 magnetization 

  free energy =  -0.460927324308E+03  energy without entropy=  -0.460665386441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.1162
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0743: real time    1.0745
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2852

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1324816E-04  (-0.1323670E-04)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0633770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335

  free energy =  -0.460927337556E+03  energy without entropy=  -0.460665401577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1174
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    0.9797: real time    0.9799
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.0956: real time    1.1259

 eigenvalue-minimisations  :   484
 total energy-change (2. order) :-0.1442145E-06  (-0.2141622E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0633770 magnetization 

  free energy =  -0.460927337700E+03  energy without entropy=  -0.460665402047E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.19009  -627.76457  -625.84408    -0.20581    -2.80398     0.43996
  Hartree     5.15445     2.88441     6.21947    -0.02477    -0.30227    -0.66048
  E(xc)    -439.58933  -439.52609  -439.56485     0.02462     0.01381     0.00831
  Local      21.54135    26.74898    19.48187     0.44261     0.91857     1.80868
  n-local   377.32056   377.32056   377.32056     0.00000     0.00000     0.00000
  augment    17.16675    17.16675    17.16675     0.00000     0.00000     0.00000
  Kinetic   622.20449   620.43945   622.05718    -0.59162    -0.35132     0.18979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.69669     9.35800     8.92541    -0.35498    -2.52519     1.78625
  in kB       2.73076     2.93841     2.80257    -0.11146    -0.79291     0.56088
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.88 kB
  total pressure  =      4.71 kB
  Total+kin.     4.646       4.765       4.704      -0.223      -0.990       0.574


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92733770 eV

  energy  without entropy=     -460.66540205  energy(sigma->0) =     -460.79636987
 
 d Force = 0.1820757E-01[ 0.106E-02, 0.354E-01]  d Energy = 0.1822008E-01-0.125E-04
 d Force = 0.1044713E+00[ 0.674E-01, 0.142E+00]  d Ewald  = 0.1044709E+00 0.402E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2188


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.927338  see above
  kinetic energy EKIN   =         9.011349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.98 K)
  nose potential ES     =        -9.440142
  nose kinetic   EPS    =         0.003576
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352554 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3794: real time    0.6492
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.25 KBytes
  max/ min on nodes  :        802.77        797.81

    ORTHCH:  cpu time    0.1007: real time    0.1007
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.1111: real time    6.6234


--------------------------------------- Iteration   3933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1165
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5818: real time    1.5823
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7571: real time    1.7934

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2082798E-01  (-0.8078134E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0633174 magnetization 

  free energy =  -0.460948165533E+03  energy without entropy=  -0.460686874622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0981: real time    0.1228
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0564: real time    1.0567
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2729

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1115324E-04  (-0.1111478E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0633041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480

  free energy =  -0.460948176686E+03  energy without entropy=  -0.460686892434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0950: real time    0.1202
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    0.9527: real time    0.9532
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0759: real time    1.1028

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9862470E-07  (-0.2007735E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0633041 magnetization 

  free energy =  -0.460948176784E+03  energy without entropy=  -0.460686888950E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2169: real time    0.2170
    FORNL :  cpu time    0.3338: real time    0.3346
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2949
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.32043  -627.65926  -625.92550    -0.13553    -2.89763     0.47297
  Hartree     5.14969     2.87205     6.15511     0.02372    -0.30095    -0.65859
  E(xc)    -439.58644  -439.51914  -439.55638     0.02243     0.01436     0.00763
  Local      21.56861    26.73461    19.65647     0.28718     0.92400     1.80060
  n-local   377.30913   377.30913   377.30913     0.00000     0.00000     0.00000
  augment    17.16616    17.16616    17.16616     0.00000     0.00000     0.00000
  Kinetic   622.21596   620.43446   622.00270    -0.53427    -0.35779     0.22226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59119     9.42652     8.89619    -0.33647    -2.61801     1.84487
  in kB       2.69763     2.95992     2.79340    -0.10565    -0.82205     0.57929
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.71 kB
  Total+kin.     4.617       4.808       4.706      -0.217      -1.022       0.591


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94817678 eV

  energy  without entropy=     -460.68688895  energy(sigma->0) =     -460.81753287
 
 d Force = 0.2080371E-01[ 0.352E-02, 0.381E-01]  d Energy = 0.2083908E-01-0.354E-04
 d Force = 0.1064432E+00[ 0.691E-01, 0.144E+00]  d Ewald  = 0.1064424E+00 0.862E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1419: real time    0.2151


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.948177  see above
  kinetic energy EKIN   =         9.077880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.04 K)
  nose potential ES     =        -9.489391
  nose kinetic   EPS    =         0.006666
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353022 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3747: real time    0.6357
    FEWALD:  cpu time    0.0231: real time    0.0233

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        803.28        798.12

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0629: real time    6.5395


--------------------------------------- Iteration   3934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1193
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5782: real time    1.5784
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0586: real time    0.0624
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7532: real time    1.7962

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2294546E-01  (-0.8677777E-04)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0632406 magnetization 

  free energy =  -0.460971122148E+03  energy without entropy=  -0.460710460802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0896: real time    0.1122
    SETDIJ:  cpu time    0.0265: real time    0.0272
     EDDAV:  cpu time    1.0844: real time    1.0847
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2664: real time    1.2912

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9660233E-05  (-0.9637529E-05)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0632241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.460971131809E+03  energy without entropy=  -0.460710472478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1135
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9450: real time    0.9454
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0677: real time    1.0880

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.1077628E-06  (-0.1739117E-06)
 number of electron     249.9999981 magnetization 
 augmentation part        2.0632241 magnetization 

  free energy =  -0.460971131916E+03  energy without entropy=  -0.460710473273E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3353
    STRESS:  cpu time    0.1241: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2957
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.44611  -627.56198  -626.00452    -0.05996    -2.98959     0.51697
  Hartree     5.14374     2.86166     6.09013     0.07055    -0.29602    -0.65274
  E(xc)    -439.58291  -439.51111  -439.54775     0.02011     0.01491     0.00682
  Local      21.59578    26.72194    19.83051     0.13155     0.92008     1.78091
  n-local   377.30395   377.30395   377.30395     0.00000     0.00000     0.00000
  augment    17.16553    17.16553    17.16553     0.00000     0.00000     0.00000
  Kinetic   622.22463   620.43504   621.94344    -0.47639    -0.36316     0.25167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.49312     9.50354     8.86979    -0.31414    -2.71379     1.90364
  in kB       2.66683     2.98411     2.78511    -0.09864    -0.85213     0.59774
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.72 kB
  Total+kin.     4.594       4.857       4.713      -0.210      -1.053       0.608


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97113192 eV

  energy  without entropy=     -460.71047327  energy(sigma->0) =     -460.84080259
 
 d Force = 0.2294184E-01[ 0.547E-02, 0.404E-01]  d Energy = 0.2295513E-01-0.133E-04
 d Force = 0.1074317E+00[ 0.697E-01, 0.145E+00]  d Ewald  = 0.1074296E+00 0.208E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2180


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.971132  see above
  kinetic energy EKIN   =         9.160299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.61 K)
  nose potential ES     =        -9.552903
  nose kinetic   EPS    =         0.010167
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353569 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5460
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6402.70 KBytes
  max/ min on nodes  :        802.93        798.55

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0738: real time    6.4904


--------------------------------------- Iteration   3935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1169
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.6107: real time    1.6110
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7855: real time    1.8216

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.2453981E-01  (-0.1005718E-03)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0631551 magnetization 

  free energy =  -0.460995671623E+03  energy without entropy=  -0.460735613414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0620: real time    1.0623
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2502: real time    1.2698

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1270951E-04  (-0.1267218E-04)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0631382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892

  free energy =  -0.460995684333E+03  energy without entropy=  -0.460735630712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0029: real time    1.0031
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1339: real time    1.1462

 eigenvalue-minimisations  :   500
 total energy-change (2. order) :-0.1166304E-06  (-0.2110585E-06)
 number of electron     249.9999976 magnetization 
 augmentation part        2.0631382 magnetization 

  free energy =  -0.460995684449E+03  energy without entropy=  -0.460735628062E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2166: real time    0.2167
    FORNL :  cpu time    0.3342: real time    0.3343
    STRESS:  cpu time    0.1239: real time    0.1239
    FORCOR:  cpu time    0.2956: real time    0.2959
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.56584  -627.47423  -626.07981     0.02042    -3.07925     0.57175
  Hartree     5.13994     2.85185     6.02436     0.11542    -0.28730    -0.64300
  E(xc)    -439.57851  -439.50265  -439.53967     0.01765     0.01540     0.00594
  Local      21.61864    26.71287    20.00318    -0.02286     0.90663     1.74983
  n-local   377.29230   377.29230   377.29230     0.00000     0.00000     0.00000
  augment    17.16486    17.16486    17.16486     0.00000     0.00000     0.00000
  Kinetic   622.23099   620.44177   621.87931    -0.41824    -0.36804     0.27774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39089     9.57527     8.83305    -0.28762    -2.81255     1.96227
  in kB       2.63474     3.00663     2.77357    -0.09031    -0.88314     0.61615
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.73 kB
  Total+kin.     4.574       4.906       4.719      -0.200      -1.086       0.626


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99568445 eV

  energy  without entropy=     -460.73562806  energy(sigma->0) =     -460.86565626
 
 d Force = 0.2454430E-01[ 0.688E-02, 0.422E-01]  d Energy = 0.2455253E-01-0.823E-05
 d Force = 0.1072724E+00[ 0.691E-01, 0.145E+00]  d Ewald  = 0.1072701E+00 0.225E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2251


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.995684  see above
  kinetic energy EKIN   =         9.256479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.59 K)
  nose potential ES     =        -9.628642
  nose kinetic   EPS    =         0.013649
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354199 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3807: real time    0.5594
    FEWALD:  cpu time    0.0241: real time    0.0254

 real space projection operators:
  total allocation   :       6403.75 KBytes
  max/ min on nodes  :        803.12        798.36

    ORTHCH:  cpu time    0.1013: real time    0.1013
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1662: real time    6.6840


--------------------------------------- Iteration   3936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1242
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.5955: real time    1.6063
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0638
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7703: real time    1.8299

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2552272E-01  (-0.9479844E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0630663 magnetization 

  free energy =  -0.461021207056E+03  energy without entropy=  -0.460761724760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1077
    SETDIJ:  cpu time    0.0264: real time    0.0276
     EDDAV:  cpu time    1.0724: real time    1.0753
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2475: real time    1.2771

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1522688E-04  (-0.1521816E-04)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0630476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109

  free energy =  -0.461021222283E+03  energy without entropy=  -0.460761739932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0985: real time    0.1103
    SETDIJ:  cpu time    0.0266: real time    0.0273
     EDDAV:  cpu time    1.0194: real time    1.0198
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1467: real time    1.1597

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1569283E-06  (-0.2350060E-06)
 number of electron     249.9999972 magnetization 
 augmentation part        2.0630476 magnetization 

  free energy =  -0.461021222440E+03  energy without entropy=  -0.460761741470E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2165: real time    0.2165
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1234: real time    0.1234
    FORCOR:  cpu time    0.2944: real time    0.2952
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0392: real time    0.0391
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.67836  -627.39735  -626.15000     0.10511    -3.16601     0.63694
  Hartree     5.13519     2.84414     5.95875     0.15793    -0.27474    -0.62947
  E(xc)    -439.57308  -439.49480  -439.53265     0.01504     0.01580     0.00504
  Local      21.64000    26.70601    20.17211    -0.17454     0.88368     1.70761
  n-local   377.28285   377.28285   377.28285     0.00000     0.00000     0.00000
  augment    17.16416    17.16416    17.16416     0.00000     0.00000     0.00000
  Kinetic   622.23410   620.45589   621.81132    -0.36049    -0.37292     0.30076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.29336     9.64941     8.79506    -0.25696    -2.91418     2.02088
  in kB       2.60411     3.02991     2.76164    -0.08068    -0.91505     0.63456
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.75 kB
  Total+kin.     4.559       4.958       4.727      -0.189      -1.119       0.644


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02122244 eV

  energy  without entropy=     -460.76174147  energy(sigma->0) =     -460.89148195
 
 d Force = 0.2554239E-01[ 0.765E-02, 0.434E-01]  d Energy = 0.2553799E-01 0.440E-05
 d Force = 0.1058204E+00[ 0.671E-01, 0.145E+00]  d Ewald  = 0.1058173E+00 0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1968


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.021222  see above
  kinetic energy EKIN   =         9.363881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.93 K)
  nose potential ES     =        -9.714235
  nose kinetic   EPS    =         0.016690
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354886 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3810: real time    0.5715
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6403.01 KBytes
  max/ min on nodes  :        802.66        798.12

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.1813: real time    6.5802


--------------------------------------- Iteration   3937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5981: real time    1.5984
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0042: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7730: real time    1.8104

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2580263E-01  (-0.9268515E-04)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0629768 magnetization 

  free energy =  -0.461047024915E+03  energy without entropy=  -0.460788083729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1083
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.0734: real time    1.0736
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2484: real time    1.2742

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1557055E-04  (-0.1554497E-04)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0629573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991

  free energy =  -0.461047040485E+03  energy without entropy=  -0.460788104638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0926: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0376: real time    1.0378
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.1585: real time    1.1808

 eigenvalue-minimisations  :   524
 total energy-change (2. order) :-0.1707999E-06  (-0.2457419E-06)
 number of electron     249.9999968 magnetization 
 augmentation part        2.0629573 magnetization 

  free energy =  -0.461047040656E+03  energy without entropy=  -0.460788101704E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3357: real time    0.3359
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.78246  -627.33248  -626.21373     0.19355    -3.24919     0.71204
  Hartree     5.13314     2.83698     5.89330     0.19759    -0.25824    -0.61224
  E(xc)    -439.56670  -439.48874  -439.52695     0.01230     0.01611     0.00420
  Local      21.65538    26.70318    20.33611    -0.32170     0.85114     1.65468
  n-local   377.26915   377.26915   377.26915     0.00000     0.00000     0.00000
  augment    17.16345    17.16345    17.16345     0.00000     0.00000     0.00000
  Kinetic   622.23467   620.47790   621.73975    -0.30364    -0.37846     0.32043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.19515     9.71796     8.74960    -0.22190    -3.01863     2.07912
  in kB       2.57327     3.05143     2.74737    -0.06967    -0.94785     0.65284
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.76 kB
  Total+kin.     4.546       5.010       4.735      -0.177      -1.152       0.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.04704066 eV

  energy  without entropy=     -460.78810170  energy(sigma->0) =     -460.91757118
 
 d Force = 0.2580511E-01[ 0.761E-02, 0.440E-01]  d Energy = 0.2581822E-01-0.131E-04
 d Force = 0.1029631E+00[ 0.637E-01, 0.142E+00]  d Ewald  = 0.1029592E+00 0.396E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.047041  see above
  kinetic energy EKIN   =         9.479507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.52 K)
  nose potential ES     =        -9.807031
  nose kinetic   EPS    =         0.018925
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355641 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3792: real time    0.5810
    FEWALD:  cpu time    0.0240: real time    0.0244

 real space projection operators:
  total allocation   :       6400.98 KBytes
  max/ min on nodes  :        802.54        798.05

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1618: real time    6.5587


--------------------------------------- Iteration   3938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1191
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5749: real time    1.5752
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7504: real time    1.7885

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2529834E-01  (-0.8891325E-04)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628965 magnetization 

  free energy =  -0.461072338820E+03  energy without entropy=  -0.460813905873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1173
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0743: real time    1.0747
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2683: real time    1.2846

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1421013E-04  (-0.1418810E-04)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  0.6869

  free energy =  -0.461072353030E+03  energy without entropy=  -0.460813923751E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1323: real time    0.1563
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.0095: real time    1.0111
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1700: real time    1.1966

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.1582894E-06  (-0.2300373E-06)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628781 magnetization 

  free energy =  -0.461072353189E+03  energy without entropy=  -0.460813923671E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2958
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.87701  -627.28058  -626.26970     0.28518    -3.32810     0.79638
  Hartree     5.13047     2.83211     5.82894     0.23393    -0.23784    -0.59145
  E(xc)    -439.55956  -439.48546  -439.52261     0.00948     0.01637     0.00341
  Local      21.66804    26.70242    20.49283    -0.46264     0.80921     1.59151
  n-local   377.25296   377.25296   377.25296     0.00000     0.00000     0.00000
  augment    17.16282    17.16282    17.16282     0.00000     0.00000     0.00000
  Kinetic   622.23155   620.50926   621.66593    -0.24827    -0.38518     0.33700
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09778     9.78203     8.69968    -0.18233    -3.12554     2.13685
  in kB       2.54270     3.07155     2.73169    -0.05725    -0.98142     0.67097
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.78 kB
  Total+kin.     4.536       5.061       4.743      -0.162      -1.186       0.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.07235319 eV

  energy  without entropy=     -460.81392367  energy(sigma->0) =     -460.94313843
 
 d Force = 0.2530711E-01[ 0.686E-02, 0.438E-01]  d Energy = 0.2531253E-01-0.542E-05
 d Force = 0.9863058E-01[ 0.589E-01, 0.138E+00]  d Ewald  = 0.9862591E-01 0.467E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2133


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.072353  see above
  kinetic energy EKIN   =         9.600028
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.27 K)
  nose potential ES     =        -9.904177
  nose kinetic   EPS    =         0.020086
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356416 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3811: real time    0.6270
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.41 KBytes
  max/ min on nodes  :        803.16        798.48

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1785: real time    6.6318


--------------------------------------- Iteration   3939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1215
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5988: real time    1.5993
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7737: real time    1.8149

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.2410974E-01  (-0.8936479E-04)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628345 magnetization 

  free energy =  -0.461096462773E+03  energy without entropy=  -0.460838499710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1453
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0739: real time    1.0741
       DOS:  cpu time    0.0026: real time    0.0040
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0046: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    1.2469: real time    1.3145

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1362413E-04  (-0.1361448E-04)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943

  free energy =  -0.461096476397E+03  energy without entropy=  -0.460838518777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0217: real time    1.0221
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    1.1465: real time    1.1622

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.1258772E-06  (-0.2218443E-06)
 number of electron     249.9999965 magnetization 
 augmentation part        2.0628098 magnetization 

  free energy =  -0.461096476523E+03  energy without entropy=  -0.460838516549E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3341: real time    0.3344
    STRESS:  cpu time    0.1251: real time    0.1251
    FORCOR:  cpu time    0.2950: real time    0.2955
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.96096  -627.24241  -626.31668     0.37937    -3.40205     0.88913
  Hartree     5.13067     2.82834     5.76572     0.26676    -0.21345    -0.56744
  E(xc)    -439.55209  -439.48543  -439.51952     0.00666     0.01664     0.00264
  Local      21.67394    26.70480    20.64098    -0.59597     0.75790     1.51898
  n-local   377.24426   377.24426   377.24426     0.00000     0.00000     0.00000
  augment    17.16226    17.16226    17.16226     0.00000     0.00000     0.00000
  Kinetic   622.22516   620.55049   621.59059    -0.19449    -0.39366     0.35024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.01175     9.85082     8.65612    -0.13766    -3.23462     2.19355
  in kB       2.51568     3.09315     2.71802    -0.04323    -1.01567     0.68877
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.80 kB
  Total+kin.     4.530       5.113       4.754      -0.146      -1.219       0.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.09647652 eV

  energy  without entropy=     -460.83851655  energy(sigma->0) =     -460.96749654
 
 d Force = 0.2412606E-01[ 0.547E-02, 0.428E-01]  d Energy = 0.2412333E-01 0.273E-05
 d Force = 0.9278413E-01[ 0.525E-01, 0.133E+00]  d Ewald  = 0.9277860E-01 0.554E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.096477  see above
  kinetic energy EKIN   =         9.721950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.06 K)
  nose potential ES     =       -10.002699
  nose kinetic   EPS    =         0.020036
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357189 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5934
    FEWALD:  cpu time    0.0236: real time    0.0237

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        803.24        798.55

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1505: real time    6.5977


--------------------------------------- Iteration   3940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1149
    SETDIJ:  cpu time    0.0263: real time    0.0273
     EDDAV:  cpu time    1.5876: real time    1.5879
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7635: real time    1.7982

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2217701E-01  (-0.9936498E-04)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0627730 magnetization 

  free energy =  -0.461118653406E+03  energy without entropy=  -0.460861118299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.1176
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0513: real time    1.0515
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0049: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    1.2367: real time    1.2628

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.2017957E-04  (-0.2016965E-04)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0627520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  0.7405

  free energy =  -0.461118673585E+03  energy without entropy=  -0.460861138809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1078
    SETDIJ:  cpu time    0.0265: real time    0.0270
     EDDAV:  cpu time    1.0645: real time    1.0647
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1892: real time    1.2026

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.2201205E-06  (-0.2966181E-06)
 number of electron     249.9999966 magnetization 
 augmentation part        2.0627520 magnetization 

  free energy =  -0.461118673805E+03  energy without entropy=  -0.460861140211E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.03337  -627.21851  -626.35361     0.47549    -3.47035     0.98933
  Hartree     5.13048     2.82726     5.70438     0.29570    -0.18513    -0.54034
  E(xc)    -439.54479  -439.48846  -439.51756     0.00392     0.01695     0.00182
  Local      21.67644    26.70804    20.77860    -0.72010     0.69743     1.43772
  n-local   377.24185   377.24185   377.24185     0.00000     0.00000     0.00000
  augment    17.16178    17.16178    17.16178     0.00000     0.00000     0.00000
  Kinetic   622.21434   620.60292   621.51487    -0.14306    -0.40423     0.36035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.93524     9.92338     8.61880    -0.08805    -3.34532     2.24887
  in kB       2.49166     3.11594     2.70630    -0.02765    -1.05043     0.70614
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.82 kB
  Total+kin.     4.528       5.165       4.767      -0.128      -1.253       0.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11867381 eV

  energy  without entropy=     -460.86114021  energy(sigma->0) =     -460.98990701
 
 d Force = 0.2223213E-01[ 0.329E-02, 0.412E-01]  d Energy = 0.2219728E-01 0.348E-04
 d Force = 0.8543793E-01[ 0.446E-01, 0.126E+00]  d Ewald  = 0.8543142E-01 0.651E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2064


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.118674  see above
  kinetic energy EKIN   =         9.841563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.77 K)
  nose potential ES     =       -10.099587
  nose kinetic   EPS    =         0.018785
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357914 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5717
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6404.73 KBytes
  max/ min on nodes  :        802.23        798.98

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.003
     LOOP+:  cpu time    6.1790: real time    6.5569


--------------------------------------- Iteration   3941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1191
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5879: real time    1.5882
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7632: real time    1.8019

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.1955802E-01  (-0.9215774E-04)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0627262 magnetization 

  free energy =  -0.461138231610E+03  energy without entropy=  -0.460881071910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1223: real time    0.1457
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0628: real time    1.0632
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0049: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2776: real time    1.3031

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1615481E-04  (-0.1612516E-04)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0627081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  0.6513

  free energy =  -0.461138247765E+03  energy without entropy=  -0.460881088750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0953: real time    0.1028
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0464: real time    1.0468
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1703: real time    1.1785

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.1689054E-06  (-0.2705388E-06)
 number of electron     249.9999969 magnetization 
 augmentation part        2.0627081 magnetization 

  free energy =  -0.461138247934E+03  energy without entropy=  -0.460881089060E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2269: real time    0.2270
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.09342  -627.20915  -626.37956     0.57286    -3.53229     1.09587
  Hartree     5.13329     2.82783     5.64490     0.32047    -0.15304    -0.51040
  E(xc)    -439.53818  -439.49375  -439.51674     0.00129     0.01736     0.00093
  Local      21.67189    26.71267    20.90480    -0.83349     0.62822     1.34864
  n-local   377.24030   377.24030   377.24030     0.00000     0.00000     0.00000
  augment    17.16139    17.16139    17.16139     0.00000     0.00000     0.00000
  Kinetic   622.19981   620.66682   621.43919    -0.09430    -0.41756     0.36708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.86359     9.99461     8.58279    -0.03317    -3.45731     2.30211
  in kB       2.46916     3.13830     2.69499    -0.01042    -1.08559     0.72286
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.84 kB
  Total+kin.     4.528       5.214       4.780      -0.108      -1.287       0.734


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13824793 eV

  energy  without entropy=     -460.88108906  energy(sigma->0) =     -461.00966850
 
 d Force = 0.1956178E-01[ 0.351E-03, 0.388E-01]  d Energy = 0.1957413E-01-0.123E-04
 d Force = 0.7665084E-01[ 0.353E-01, 0.118E+00]  d Ewald  = 0.7664358E-01 0.726E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.138248  see above
  kinetic energy EKIN   =         9.955011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.30 K)
  nose potential ES     =       -10.191892
  nose kinetic   EPS    =         0.016486
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358643 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3790: real time    0.6330
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6403.98 KBytes
  max/ min on nodes  :        803.09        798.95

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time    6.2096: real time    6.6362


--------------------------------------- Iteration   3942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1188
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6050: real time    1.6055
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0044: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    1.7803: real time    1.8216

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1617180E-01  (-0.9926267E-04)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0627068 magnetization 

  free energy =  -0.461154419562E+03  energy without entropy=  -0.460897577835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1170: real time    0.1453
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.0621: real time    1.0625
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2710: real time    1.3001

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1567423E-04  (-0.1568387E-04)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0626891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  0.7971

  free energy =  -0.461154435236E+03  energy without entropy=  -0.460897593219E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1132
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0789: real time    1.0791
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2043: real time    1.2219

 eigenvalue-minimisations  :   556
 total energy-change (2. order) :-0.1854637E-06  (-0.2515319E-06)
 number of electron     249.9999973 magnetization 
 augmentation part        2.0626891 magnetization 

  free energy =  -0.461154435422E+03  energy without entropy=  -0.460897594670E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3348: real time    0.3351
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2264: real time    0.2266
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.14047  -627.21438  -626.39381     0.67080    -3.58724     1.20755
  Hartree     5.13599     2.83120     5.58806     0.34088    -0.11728    -0.47791
  E(xc)    -439.53266  -439.50021  -439.51723    -0.00122     0.01785    -0.00000
  Local      21.66371    26.71662    21.01786    -0.93490     0.55062     1.25268
  n-local   377.23692   377.23692   377.23692     0.00000     0.00000     0.00000
  augment    17.16120    17.16120    17.16120     0.00000     0.00000     0.00000
  Kinetic   622.18053   620.74315   621.36494    -0.04884    -0.43374     0.37059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.79372    10.06301     8.54645     0.02672    -3.56980     2.35291
  in kB       2.44723     3.15978     2.68358     0.00839    -1.12092     0.73881
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.86 kB
  Total+kin.     4.528       5.259       4.792      -0.087      -1.320       0.752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15443542 eV

  energy  without entropy=     -460.89759467  energy(sigma->0) =     -461.02601505
 
 d Force = 0.1619283E-01[-0.324E-02, 0.356E-01]  d Energy = 0.1618749E-01 0.534E-05
 d Force = 0.6654589E-01[ 0.247E-01, 0.108E+00]  d Ewald  = 0.6653734E-01 0.855E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.1982


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.154435  see above
  kinetic energy EKIN   =        10.058536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.51 K)
  nose potential ES     =       -10.276815
  nose kinetic   EPS    =         0.013423
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359291 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3799: real time    0.6424
    FEWALD:  cpu time    0.0234: real time    0.0235

 real space projection operators:
  total allocation   :       6404.41 KBytes
  max/ min on nodes  :        803.16        799.45

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.2408: real time    6.6963


--------------------------------------- Iteration   3943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1175
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.6034: real time    1.6044
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7786: real time    1.8175

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1224037E-01  (-0.1061522E-03)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0627140 magnetization 

  free energy =  -0.461166675609E+03  energy without entropy=  -0.460910086331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1144
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    1.0628: real time    1.0632
       DOS:  cpu time    0.0024: real time    0.0037
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2706

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1287939E-04  (-0.1285235E-04)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0626926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613

  free energy =  -0.461166688489E+03  energy without entropy=  -0.460910101190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1127
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    1.1210: real time    1.1212
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.2464: real time    1.2643

 eigenvalue-minimisations  :   584
 total energy-change (2. order) :-0.9955511E-07  (-0.2191098E-06)
 number of electron     249.9999978 magnetization 
 augmentation part        2.0626926 magnetization 

  free energy =  -0.461166688588E+03  energy without entropy=  -0.460910100938E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3353: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.17407  -627.23397  -626.39589     0.76862    -3.63457     1.32303
  Hartree     5.14148     2.83685     5.53410     0.35671    -0.07799    -0.44314
  E(xc)    -439.52854  -439.50675  -439.51917    -0.00362     0.01839    -0.00091
  Local      21.64892    26.71962    21.11703    -1.02304     0.46503     1.15098
  n-local   377.24105   377.24105   377.24105     0.00000     0.00000     0.00000
  augment    17.16121    17.16121    17.16121     0.00000     0.00000     0.00000
  Kinetic   622.15733   620.83221   621.29228    -0.00668    -0.45324     0.37058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.73589    10.13872     8.51911     0.09199    -3.68238     2.40055
  in kB       2.42906     3.18355     2.67500     0.02889    -1.15627     0.75377
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.88 kB
  Total+kin.     4.529       5.303       4.806      -0.065      -1.353       0.768


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16668859 eV

  energy  without entropy=     -460.91010094  energy(sigma->0) =     -461.03839476
 
 d Force = 0.1223807E-01[-0.736E-02, 0.318E-01]  d Energy = 0.1225317E-01-0.151E-04
 d Force = 0.5527908E-01[ 0.131E-01, 0.975E-01]  d Ewald  = 0.5526968E-01 0.940E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1973


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.166689  see above
  kinetic energy EKIN   =        10.148647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.31 K)
  nose potential ES     =       -10.351801
  nose kinetic   EPS    =         0.009971
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359872 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3795: real time    0.5526
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6402.30 KBytes
  max/ min on nodes  :        803.16        798.63

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.2756: real time    6.6232


--------------------------------------- Iteration   3944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1162
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    1.5538: real time    1.5544
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7285: real time    1.7648

 eigenvalue-minimisations  :   884
 total energy-change (2. order) :-0.7789568E-02  (-0.1023780E-03)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0627382 magnetization 

  free energy =  -0.461174478057E+03  energy without entropy=  -0.460918068890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1825
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0503: real time    1.0505
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2291: real time    1.3265

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.9530536E-05  (-0.9521114E-05)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0627189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  0.7518

  free energy =  -0.461174487588E+03  energy without entropy=  -0.460918079209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.2817
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9756: real time    0.9758
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0858: real time    1.2864

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.8464895E-07  (-0.1705619E-06)
 number of electron     249.9999982 magnetization 
 augmentation part        2.0627189 magnetization 

  free energy =  -0.461174487672E+03  energy without entropy=  -0.460918079277E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.19396  -627.26746  -626.38558     0.86560    -3.67376     1.44095
  Hartree     5.14689     2.84608     5.48291     0.36791    -0.03539    -0.40650
  E(xc)    -439.52592  -439.51268  -439.52257    -0.00587     0.01900    -0.00177
  Local      21.63089    26.71916    21.20203    -1.09698     0.37195     1.04478
  n-local   377.24375   377.24375   377.24375     0.00000     0.00000     0.00000
  augment    17.16139    17.16139    17.16139     0.00000     0.00000     0.00000
  Kinetic   622.12949   620.93456   621.22198     0.03149    -0.47601     0.36720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.68104    10.21331     8.49242     0.16215    -3.79421     2.44466
  in kB       2.41184     3.20697     2.66661     0.05091    -1.19138     0.76762
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.90 kB
  Total+kin.     4.529       5.342       4.817      -0.041      -1.385       0.784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17448767 eV

  energy  without entropy=     -460.91807928  energy(sigma->0) =     -461.04628347
 
 d Force = 0.7791513E-02[-0.120E-01, 0.276E-01]  d Energy = 0.7799084E-02-0.757E-05
 d Force = 0.4307726E-01[ 0.594E-03, 0.856E-01]  d Ewald  = 0.4306687E-01 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2021


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.174488  see above
  kinetic energy EKIN   =        10.222228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.60 K)
  nose potential ES     =       -10.414628
  nose kinetic   EPS    =         0.006549
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360339 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.3761: real time    0.5749
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        803.40        798.83

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.1720: real time    6.8060


--------------------------------------- Iteration   3945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5870: real time    1.5872
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7616: real time    1.7983

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2895161E-02  (-0.1057722E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0627848 magnetization 

  free energy =  -0.461177382749E+03  energy without entropy=  -0.460921071526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1123
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0592: real time    1.0594
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0595
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2504: real time    1.2653

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1344024E-04  (-0.1339715E-04)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0627737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6700
  0.6700

  free energy =  -0.461177396189E+03  energy without entropy=  -0.460921084090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1013: real time    0.1146
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9808: real time    0.9810
       DOS:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1104: real time    1.1244

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9597625E-07  (-0.2346151E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0627737 magnetization 

  free energy =  -0.461177396285E+03  energy without entropy=  -0.460921085022E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3337: real time    0.3341
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2260: real time    0.2262
    MIXING:  cpu time    0.0770: real time    0.0770
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.20011  -627.31415  -626.36293     0.96105    -3.70434     1.55986
  Hartree     5.15420     2.85854     5.43501     0.37434     0.01020    -0.36824
  E(xc)    -439.52488  -439.51791  -439.52713    -0.00795     0.01966    -0.00257
  Local      21.60776    26.71492    21.27222    -1.15588     0.27208     0.93530
  n-local   377.25544   377.25544   377.25544     0.00000     0.00000     0.00000
  augment    17.16182    17.16182    17.16182     0.00000     0.00000     0.00000
  Kinetic   622.09820   621.04969   621.15430     0.06571    -0.50231     0.36025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.64093    10.29686     8.47724     0.23727    -3.90471     2.48459
  in kB       2.39925     3.23321     2.66185     0.07450    -1.22608     0.78016
  external pressure =        2.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.91 kB
  Total+kin.     4.531       5.378       4.828      -0.016      -1.416       0.799


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17739628 eV

  energy  without entropy=     -460.92108502  energy(sigma->0) =     -461.04924065
 
 d Force = 0.2918026E-02[-0.170E-01, 0.228E-01]  d Energy = 0.2908612E-02 0.941E-05
 d Force = 0.3019706E-01[-0.125E-01, 0.729E-01]  d Ewald  = 0.3018525E-01 0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.2044


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.177396  see above
  kinetic energy EKIN   =        10.276646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.29 K)
  nose potential ES     =       -10.463480
  nose kinetic   EPS    =         0.003564
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360667 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3746: real time    0.5806
    FEWALD:  cpu time    0.0232: real time    0.0234

 real space projection operators:
  total allocation   :       6404.26 KBytes
  max/ min on nodes  :        804.22        799.22

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1839: real time    6.5528


--------------------------------------- Iteration   3946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1199
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.5881: real time    1.5888
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7623: real time    1.8023

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2187607E-02  (-0.1026469E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628610 magnetization 

  free energy =  -0.461175208582E+03  energy without entropy=  -0.460918906264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1148
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0963: real time    1.0966
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2826: real time    1.3050

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.8362789E-05  (-0.8360749E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7520
  0.7520

  free energy =  -0.461175216945E+03  energy without entropy=  -0.460918913713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1163
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    0.9403: real time    0.9405
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0693: real time    1.0863

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7191466E-07  (-0.1470483E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0628490 magnetization 

  free energy =  -0.461175217017E+03  energy without entropy=  -0.460918914270E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2947
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.19273  -627.37308  -626.32829     1.05429    -3.72593     1.67835
  Hartree     5.16165     2.87468     5.39022     0.37614     0.05841    -0.32875
  E(xc)    -439.52551  -439.52305  -439.53241    -0.00980     0.02035    -0.00333
  Local      21.58184    26.70562    21.32777    -1.19944     0.16607     0.82395
  n-local   377.27843   377.27843   377.27843     0.00000     0.00000     0.00000
  augment    17.16242    17.16242    17.16242     0.00000     0.00000     0.00000
  Kinetic   622.06322   621.17699   621.08973     0.09573    -0.53186     0.34972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.61783    10.39053     8.47638     0.31693    -4.01297     2.51993
  in kB       2.39200     3.26262     2.66158     0.09952    -1.26007     0.79126
  external pressure =        2.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.93 kB
  Total+kin.     4.535       5.411       4.841       0.010      -1.445       0.813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.17521702 eV

  energy  without entropy=     -460.91891427  energy(sigma->0) =     -461.04706564
 
 d Force =-0.2202110E-02[-0.221E-01, 0.177E-01]  d Energy =-0.2179268E-02-0.228E-04
 d Force = 0.1693389E-01[-0.258E-01, 0.597E-01]  d Ewald  = 0.1692087E-01 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2036


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.175217  see above
  kinetic energy EKIN   =        10.309979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.33 K)
  nose potential ES     =       -10.497017
  nose kinetic   EPS    =         0.001362
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360893 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3809: real time    0.5933
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6404.84 KBytes
  max/ min on nodes  :        804.14        798.63

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    6.1092: real time    6.5005


--------------------------------------- Iteration   3947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5348: real time    1.5350
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7107: real time    1.7469

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.7426288E-02  (-0.1019646E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0629547 magnetization 

  free energy =  -0.461167790656E+03  energy without entropy=  -0.460911406943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1141
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0950: real time    1.0952
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2772: real time    1.3034

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.7850214E-05  (-0.7819391E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0629449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.461167798507E+03  energy without entropy=  -0.460911411626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1144
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    0.9770: real time    0.9773
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1039: real time    1.1208

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3517243E-07  (-0.1714725E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0629449 magnetization 

  free energy =  -0.461167798542E+03  energy without entropy=  -0.460911413902E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0661: real time    0.0661
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3349: real time    0.3355
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2954: real time    0.2956
    FORHAR:  cpu time    0.2280: real time    0.2284
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.17229  -627.44313  -626.28228     1.14467    -3.73827     1.79502
  Hartree     5.17008     2.89471     5.34901     0.37334     0.10904    -0.28843
  E(xc)    -439.52792  -439.52905  -439.53791    -0.01139     0.02106    -0.00403
  Local      21.55275    26.69038    21.36855    -1.22735     0.05440     0.71220
  n-local   377.30258   377.30258   377.30258     0.00000     0.00000     0.00000
  augment    17.16319    17.16319    17.16319     0.00000     0.00000     0.00000
  Kinetic   622.02550   621.31572   621.02812     0.12170    -0.56465     0.33548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.60241    10.48292     8.47978     0.40097    -4.11843     2.55024
  in kB       2.38715     3.29163     2.66265     0.12590    -1.29318     0.80077
  external pressure =        2.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.94 kB
  Total+kin.     4.537       5.438       4.851       0.037      -1.473       0.825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.16779854 eV

  energy  without entropy=     -460.91141390  energy(sigma->0) =     -461.03960622
 
 d Force =-0.7410460E-02[-0.274E-01, 0.125E-01]  d Energy =-0.7418475E-02 0.801E-05
 d Force = 0.3610466E-02[-0.391E-01, 0.463E-01]  d Ewald  = 0.3596514E-02 0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.167799  see above
  kinetic energy EKIN   =        10.321091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.67 K)
  nose potential ES     =       -10.514415
  nose kinetic   EPS    =         0.000177
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360946 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3800: real time    0.5904
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        803.67        797.89

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0914: real time    6.4879


--------------------------------------- Iteration   3948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1180
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5716: real time    1.5720
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7472: real time    1.7846

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1260463E-01  (-0.1059557E-03)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0630614 magnetization 

  free energy =  -0.461155193877E+03  energy without entropy=  -0.460898635528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1551: real time    0.1747
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0864: real time    1.0867
       DOS:  cpu time    0.0025: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.3339: real time    1.3547

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8014826E-05  (-0.8004265E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0630565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146

  free energy =  -0.461155201892E+03  energy without entropy=  -0.460898646390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0911: real time    0.1163
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9627: real time    0.9633
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0821: real time    1.1089

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.5554102E-07  (-0.1600561E-06)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0630565 magnetization 

  free energy =  -0.461155201947E+03  energy without entropy=  -0.460898645259E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3363: real time    0.3364
    STRESS:  cpu time    0.1244: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.13951  -627.52295  -626.22580     1.23156    -3.74122     1.90858
  Hartree     5.17819     2.91874     5.31064     0.36631     0.16165    -0.24743
  E(xc)    -439.53217  -439.53681  -439.54329    -0.01271     0.02179    -0.00457
  Local      21.52258    26.66826    21.39595    -1.23995    -0.06221     0.60117
  n-local   377.32369   377.32369   377.32369     0.00000     0.00000     0.00000
  augment    17.16409    17.16409    17.16409     0.00000     0.00000     0.00000
  Kinetic   621.98528   621.46484   620.96941     0.14343    -0.60016     0.31756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59066    10.56837     8.48320     0.48863    -4.22014     2.57531
  in kB       2.38346     3.31846     2.66372     0.15343    -1.32512     0.80865
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.95 kB
  Total+kin.     4.535       5.457       4.858       0.065      -1.499       0.836


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.15520195 eV

  energy  without entropy=     -460.89864526  energy(sigma->0) =     -461.02692360
 
 d Force =-0.1260136E-01[-0.325E-01, 0.731E-02]  d Energy =-0.1259659E-01-0.477E-05
 d Force =-0.9439748E-02[-0.520E-01, 0.331E-01]  d Ewald  =-0.9454576E-02 0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2112


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.155202  see above
  kinetic energy EKIN   =        10.309629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.31 K)
  nose potential ES     =       -10.515401
  nose kinetic   EPS    =         0.000105
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360869 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3801: real time    0.5658
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        803.83        797.97

    ORTHCH:  cpu time    0.1027: real time    0.1027
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.1629: real time    6.5449


--------------------------------------- Iteration   3949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1187
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5598: real time    1.5600
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7366: real time    1.7741

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1758757E-01  (-0.1146638E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631838 magnetization 

  free energy =  -0.461137614325E+03  energy without entropy=  -0.460880797858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1143
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0731: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2811

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8029666E-05  (-0.8009107E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7401
  0.7401

  free energy =  -0.461137622355E+03  energy without entropy=  -0.460880804482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1090
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9529: real time    0.9531
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0773: real time    1.0911

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.5254878E-07  (-0.1505970E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0631827 magnetization 

  free energy =  -0.461137622407E+03  energy without entropy=  -0.460880806045E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3354: real time    0.3355
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2955: real time    0.2957
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.09531  -627.61105  -626.15998     1.31440    -3.73472     2.01780
  Hartree     5.18631     2.94737     5.27549     0.35507     0.21582    -0.20639
  E(xc)    -439.53815  -439.54677  -439.54854    -0.01383     0.02260    -0.00486
  Local      21.49173    26.63780    21.41057    -1.23737    -0.18298     0.49256
  n-local   377.35518   377.35518   377.35518     0.00000     0.00000     0.00000
  augment    17.16511    17.16511    17.16511     0.00000     0.00000     0.00000
  Kinetic   621.94338   621.62327   620.91329     0.16135    -0.63815     0.29582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.59675    10.65941     8.49961     0.57962    -4.31744     2.59493
  in kB       2.38538     3.34705     2.66887     0.18200    -1.35567     0.81481
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.96 kB
  Total+kin.     4.536       5.471       4.865       0.092      -1.523       0.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.13762241 eV

  energy  without entropy=     -460.88080605  energy(sigma->0) =     -461.00921423
 
 d Force =-0.1758420E-01[-0.374E-01, 0.221E-02]  d Energy =-0.1757954E-01-0.466E-05
 d Force =-0.2189871E-01[-0.642E-01, 0.204E-01]  d Ewald  =-0.2191494E-01 0.162E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.1997


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.137622  see above
  kinetic energy EKIN   =        10.276136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.27 K)
  nose potential ES     =       -10.500257
  nose kinetic   EPS    =         0.001091
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360652 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3813: real time    0.5702
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6405.16 KBytes
  max/ min on nodes  :        804.34        798.48

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    6.0685: real time    6.4281


--------------------------------------- Iteration   3950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1195
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5358: real time    1.5363
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7120: real time    1.7511

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.2221060E-01  (-0.1131754E-03)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0633179 magnetization 

  free energy =  -0.461115411751E+03  energy without entropy=  -0.460858254478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0951: real time    0.1085
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0960: real time    1.0962
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0064: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.2855: real time    1.3011

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.7820049E-05  (-0.7807717E-05)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0633204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434

  free energy =  -0.461115419571E+03  energy without entropy=  -0.460858265019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1393: real time    0.2756
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9302: real time    0.9304
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0981: real time    1.2341

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5946549E-07  (-0.1458921E-06)
 number of electron     249.9999992 magnetization 
 augmentation part        2.0633204 magnetization 

  free energy =  -0.461115419630E+03  energy without entropy=  -0.460858263252E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -628.04085  -627.70582  -626.08619     1.39268    -3.71888     2.12163
  Hartree     5.19336     2.98027     5.24282     0.34007     0.27108    -0.16546
  E(xc)    -439.54550  -439.55877  -439.55403    -0.01479     0.02349    -0.00489
  Local      21.46222    26.59842    21.41448    -1.22038    -0.30716     0.38743
  n-local   377.39806   377.39806   377.39806     0.00000     0.00000     0.00000
  augment    17.16620    17.16620    17.16620     0.00000     0.00000     0.00000
  Kinetic   621.90011   621.78978   620.85926     0.17555    -0.67792     0.27031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.62211    10.75665     8.52911     0.67313    -4.40939     2.60902
  in kB       2.39334     3.37758     2.67814     0.21136    -1.38455     0.81923
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.96 kB
  Total+kin.     4.538       5.482       4.872       0.120      -1.545       0.852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.11541963 eV

  energy  without entropy=     -460.85826325  energy(sigma->0) =     -460.98684144
 
 d Force =-0.2221647E-01[-0.419E-01,-0.255E-02]  d Energy =-0.2220278E-01-0.137E-04
 d Force =-0.3345861E-01[-0.754E-01, 0.850E-02]  d Ewald  =-0.3347559E-01 0.170E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2027


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.115420  see above
  kinetic energy EKIN   =        10.221974
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.59 K)
  nose potential ES     =       -10.469810
  nose kinetic   EPS    =         0.002943
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360313 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3795: real time    0.6063
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6404.61 KBytes
  max/ min on nodes  :        803.75        798.09

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    6.0891: real time    6.6112


--------------------------------------- Iteration   3951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1200
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5240: real time    1.5244
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6994: real time    1.7400

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.2641158E-01  (-0.1032001E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634665 magnetization 

  free energy =  -0.461089007992E+03  energy without entropy=  -0.460831445402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1136
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0621: real time    1.0624
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2541: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7269646E-05  (-0.7279867E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  0.8131

  free energy =  -0.461089015262E+03  energy without entropy=  -0.460831449913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1046: real time    0.1213
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.8959: real time    0.8961
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.0288: real time    1.0454

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4500498E-07  (-0.1315788E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0634743 magnetization 

  free energy =  -0.461089015307E+03  energy without entropy=  -0.460831452253E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3340: real time    0.3342
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.97748  -627.80556  -626.00597     1.46594    -3.69388     2.21913
  Hartree     5.19941     3.01803     5.21288     0.32151     0.32711    -0.12497
  E(xc)    -439.55383  -439.57214  -439.56030    -0.01561     0.02444    -0.00469
  Local      21.43497    26.54863    21.40895    -1.18974    -0.43409     0.28699
  n-local   377.43579   377.43579   377.43579     0.00000     0.00000     0.00000
  augment    17.16741    17.16741    17.16741     0.00000     0.00000     0.00000
  Kinetic   621.85629   621.96316   620.80664     0.18664    -0.71909     0.24104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.65108    10.84383     8.55390     0.76874    -4.49550     2.61751
  in kB       2.40244     3.40496     2.68592     0.24138    -1.41158     0.82190
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.97 kB
  Total+kin.     4.537       5.484       4.874       0.149      -1.565       0.857


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.08901531 eV

  energy  without entropy=     -460.83145225  energy(sigma->0) =     -460.96023378
 
 d Force =-0.2641848E-01[-0.459E-01,-0.691E-02]  d Energy =-0.2640432E-01-0.142E-04
 d Force =-0.4383526E-01[-0.853E-01,-0.234E-02]  d Ewald  =-0.4385289E-01 0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2165


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.089015  see above
  kinetic energy EKIN   =        10.149197
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.33 K)
  nose potential ES     =       -10.425395
  nose kinetic   EPS    =         0.005356
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359857 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.3802: real time    0.5818
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6405.51 KBytes
  max/ min on nodes  :        804.34        798.32

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9791: real time    6.3683


--------------------------------------- Iteration   3952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1174
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5806: real time    1.5812
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.7567: real time    1.7932

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2998115E-01  (-0.1077309E-03)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0636310 magnetization 

  free energy =  -0.461059034114E+03  energy without entropy=  -0.460801013089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0945: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0623: real time    1.0627
       DOS:  cpu time    0.0025: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2492: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1119250E-04  (-0.1118257E-04)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0636404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6576
  0.6576

  free energy =  -0.461059045307E+03  energy without entropy=  -0.460801025792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.1235
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9636: real time    0.9642
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0919: real time    1.1173

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7599465E-07  (-0.1776834E-06)
 number of electron     249.9999999 magnetization 
 augmentation part        2.0636404 magnetization 

  free energy =  -0.461059045383E+03  energy without entropy=  -0.460801023992E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2947: real time    0.2948
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.90670  -627.90853  -625.92098     1.53381    -3.66001     2.30959
  Hartree     5.20358     3.06002     5.18485     0.30009     0.38331    -0.08523
  E(xc)    -439.56277  -439.58595  -439.56788    -0.01630     0.02541    -0.00433
  Local      21.41205    26.48823    21.39634    -1.14694    -0.56278     0.19234
  n-local   377.47953   377.47953   377.47953     0.00000     0.00000     0.00000
  augment    17.16871    17.16871    17.16871     0.00000     0.00000     0.00000
  Kinetic   621.81171   622.14209   620.75504     0.19479    -0.76099     0.20828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.69462    10.93260     8.58412     0.86545    -4.57507     2.62067
  in kB       2.41611     3.43283     2.69541     0.27175    -1.43657     0.82289
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.97 kB
  Total+kin.     4.537       5.483       4.875       0.176      -1.582       0.861


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.05904538 eV

  energy  without entropy=     -460.80102399  energy(sigma->0) =     -460.93003469
 
 d Force =-0.2998715E-01[-0.492E-01,-0.108E-01]  d Energy =-0.2996992E-01-0.172E-04
 d Force =-0.5279121E-01[-0.937E-01,-0.118E-01]  d Ewald  =-0.5280940E-01 0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2085


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.059045  see above
  kinetic energy EKIN   =        10.060585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.58 K)
  nose potential ES     =       -10.368807
  nose kinetic   EPS    =         0.007963
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359304 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3797: real time    0.6229
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6405.86 KBytes
  max/ min on nodes  :        804.18        798.44

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.2226: real time    6.7024


--------------------------------------- Iteration   3953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1210
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.5936: real time    1.5938
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7701: real time    1.8098

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3285931E-01  (-0.1025185E-03)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0638117 magnetization 

  free energy =  -0.461026185996E+03  energy without entropy=  -0.460767674203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1163
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0839: real time    1.0843
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.2741: real time    1.2942

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8629660E-05  (-0.8629888E-05)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0638190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7396
  0.7396

  free energy =  -0.461026194626E+03  energy without entropy=  -0.460767681854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1120
    SETDIJ:  cpu time    0.0264: real time    0.0317
     EDDAV:  cpu time    0.9085: real time    0.9090
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0338: real time    1.0553

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4685944E-07  (-0.1497219E-06)
 number of electron     250.0000004 magnetization 
 augmentation part        2.0638190 magnetization 

  free energy =  -0.461026194673E+03  energy without entropy=  -0.460767683393E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1141: real time    0.1141
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2276: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.83013  -628.01295  -625.83298     1.59598    -3.61768     2.39248
  Hartree     5.20575     3.10710     5.15913     0.27606     0.43935    -0.04656
  E(xc)    -439.57214  -439.59932  -439.57679    -0.01689     0.02637    -0.00386
  Local      21.39476    26.41555    21.37799    -1.09312    -0.69250     0.10442
  n-local   377.52352   377.52352   377.52352     0.00000     0.00000     0.00000
  augment    17.17012    17.17012    17.17012     0.00000     0.00000     0.00000
  Kinetic   621.76674   622.32517   620.70388     0.20078    -0.80322     0.17223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.74713    11.01769     8.61337     0.96281    -4.64768     2.61872
  in kB       2.43260     3.45955     2.70459     0.30232    -1.45937     0.82228
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.96 kB
  Total+kin.     4.537       5.478       4.873       0.204      -1.596       0.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -461.02619467 eV

  energy  without entropy=     -460.76768339  energy(sigma->0) =     -460.89693903
 
 d Force =-0.3285278E-01[-0.519E-01,-0.138E-01]  d Energy =-0.3285071E-01-0.208E-05
 d Force =-0.6012750E-01[-0.100E+00,-0.198E-01]  d Ewald  =-0.6014596E-01 0.185E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1440: real time    0.2956


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -461.026195  see above
  kinetic energy EKIN   =         9.959388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.43 K)
  nose potential ES     =       -10.302232
  nose kinetic   EPS    =         0.010382
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358657 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3808: real time    0.6203
    FEWALD:  cpu time    0.0234: real time    0.0236

 real space projection operators:
  total allocation   :       6406.25 KBytes
  max/ min on nodes  :        804.10        798.01

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1300: real time    6.6567


--------------------------------------- Iteration   3954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1175
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5718: real time    1.5720
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7474: real time    1.7841

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3495700E-01  (-0.1171206E-03)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0639986 magnetization 

  free energy =  -0.460991237631E+03  energy without entropy=  -0.460732220254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0973: real time    1.0975
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2910: real time    1.3098

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6170475E-05  (-0.6186496E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7480
  0.7480

  free energy =  -0.460991243801E+03  energy without entropy=  -0.460732228817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0917: real time    0.1170
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9658: real time    0.9660
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0861: real time    1.1113

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3758805E-07  (-0.1097624E-06)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0640106 magnetization 

  free energy =  -0.460991243839E+03  energy without entropy=  -0.460732226819E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2278: real time    0.2283
    MIXING:  cpu time    0.0046: real time    0.0046
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.74948  -628.11705  -625.74379     1.65223    -3.56735     2.46748
  Hartree     5.20508     3.15831     5.13441     0.24995     0.49476    -0.00905
  E(xc)    -439.58182  -439.61156  -439.58650    -0.01737     0.02725    -0.00335
  Local      21.38512    26.33100    21.35679    -1.02977    -0.82240     0.02369
  n-local   377.56832   377.56832   377.56832     0.00000     0.00000     0.00000
  augment    17.17165    17.17165    17.17165     0.00000     0.00000     0.00000
  Kinetic   621.72132   622.51034   620.65324     0.20472    -0.84515     0.13325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.80868    11.09951     8.64262     1.05975    -4.71289     2.61202
  in kB       2.45192     3.48524     2.71378     0.33276    -1.47984     0.82017
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.96 kB
  Total+kin.     4.538       5.468       4.869       0.231      -1.608       0.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99124384 eV

  energy  without entropy=     -460.73222682  energy(sigma->0) =     -460.86173533
 
 d Force =-0.3494861E-01[-0.536E-01,-0.163E-01]  d Energy =-0.3495083E-01 0.223E-05
 d Force =-0.6571523E-01[-0.105E+00,-0.260E-01]  d Ewald  =-0.6573345E-01 0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2081


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.991244  see above
  kinetic energy EKIN   =         9.849192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.01 K)
  nose potential ES     =       -10.228166
  nose kinetic   EPS    =         0.012269
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357949 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3804: real time    0.5814
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6406.45 KBytes
  max/ min on nodes  :        804.49        797.46

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1168: real time    6.5101


--------------------------------------- Iteration   3955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1193
    SETDIJ:  cpu time    0.0469: real time    0.0474
     EDDAV:  cpu time    1.5300: real time    1.5303
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7258: real time    1.7656

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3613927E-01  (-0.1253227E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0641947 magnetization 

  free energy =  -0.460955104527E+03  energy without entropy=  -0.460695590765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1177
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0729: real time    1.0731
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2655: real time    1.2855

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4789649E-05  (-0.4753290E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0642063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.460955109316E+03  energy without entropy=  -0.460695591244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1149
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.9101: real time    0.9103
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.0371: real time    1.0540

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.2372508E-07  (-0.1161877E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0642063 magnetization 

  free energy =  -0.460955109293E+03  energy without entropy=  -0.460695594057E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2177: real time    0.2177
    FORNL :  cpu time    0.3360: real time    0.3362
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2955: real time    0.2959
    FORHAR:  cpu time    0.2280: real time    0.2281
    MIXING:  cpu time    0.0046: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.66649  -628.21911  -625.65522     1.70239    -3.50959     2.53444
  Hartree     5.20166     3.21448     5.11115     0.22224     0.54906     0.02712
  E(xc)    -439.59172  -439.62249  -439.59604    -0.01774     0.02806    -0.00283
  Local      21.38424    26.23328    21.33381    -0.95862    -0.95154    -0.04941
  n-local   377.61181   377.61181   377.61181     0.00000     0.00000     0.00000
  augment    17.17322    17.17322    17.17322     0.00000     0.00000     0.00000
  Kinetic   621.67529   622.69579   620.60310     0.20747    -0.88654     0.09182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.87652    11.17548     8.67034     1.15574    -4.77054     2.60114
  in kB       2.47322     3.50910     2.72248     0.36290    -1.49795     0.81676
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.95 kB
  Total+kin.     4.539       5.456       4.863       0.257      -1.617       0.860


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95510929 eV

  energy  without entropy=     -460.69559406  energy(sigma->0) =     -460.82535167
 
 d Force =-0.3612609E-01[-0.545E-01,-0.178E-01]  d Energy =-0.3613455E-01 0.845E-05
 d Force =-0.6947961E-01[-0.108E+00,-0.305E-01]  d Ewald  =-0.6949784E-01 0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2104


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.955109  see above
  kinetic energy EKIN   =         9.733870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.43 K)
  nose potential ES     =       -10.149329
  nose kinetic   EPS    =         0.013366
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357202 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.6170
    FEWALD:  cpu time    0.0236: real time    0.0241

 real space projection operators:
  total allocation   :       6403.95 KBytes
  max/ min on nodes  :        803.87        796.95

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0254: real time    6.4457


--------------------------------------- Iteration   3956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1279
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5861: real time    1.5865
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.7617: real time    1.8088

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.3640311E-01  (-0.1319107E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0643887 magnetization 

  free energy =  -0.460918706208E+03  energy without entropy=  -0.460658717728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1157
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0731: real time    1.0733
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0622
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2654: real time    1.2858

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8681561E-05  (-0.8680988E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0643989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030

  free energy =  -0.460918714890E+03  energy without entropy=  -0.460658727385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1041: real time    0.1178
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0274: real time    1.0276
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.1600: real time    1.1747

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.5879838E-07  (-0.1646402E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0643989 magnetization 

  free energy =  -0.460918714948E+03  energy without entropy=  -0.460658725859E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.2174: real time    0.2174
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2953: real time    0.2956
    FORHAR:  cpu time    0.2271: real time    0.2273
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.58290  -628.31746  -625.56904     1.74641    -3.44500     2.59345
  Hartree     5.19452     3.27493     5.08800     0.19352     0.60179     0.06181
  E(xc)    -439.60165  -439.63227  -439.60434    -0.01793     0.02879    -0.00228
  Local      21.39427    26.12283    21.31188    -0.88151    -1.07901    -0.11469
  n-local   377.64796   377.64796   377.64796     0.00000     0.00000     0.00000
  augment    17.17476    17.17476    17.17476     0.00000     0.00000     0.00000
  Kinetic   621.62815   622.87931   620.55368     0.20939    -0.92690     0.04859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.94361    11.23857     8.69140     1.24987    -4.82032     2.58688
  in kB       2.49429     3.52890     2.72910     0.39246    -1.51358     0.81228
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.94 kB
  Total+kin.     4.539       5.439       4.854       0.283      -1.623       0.857


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.91871495 eV

  energy  without entropy=     -460.65872586  energy(sigma->0) =     -460.78872040
 
 d Force =-0.3640344E-01[-0.544E-01,-0.184E-01]  d Energy =-0.3639434E-01-0.909E-05
 d Force =-0.7140690E-01[-0.110E+00,-0.331E-01]  d Ewald  =-0.7142441E-01 0.175E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2072


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.918715  see above
  kinetic energy EKIN   =         9.617287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.80 K)
  nose potential ES     =       -10.068565
  nose kinetic   EPS    =         0.013528
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356464 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3802: real time    0.5786
    FEWALD:  cpu time    0.0239: real time    0.0251

 real space projection operators:
  total allocation   :       6403.79 KBytes
  max/ min on nodes  :        803.52        797.58

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1876: real time    6.5754


--------------------------------------- Iteration   3957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1197
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.5846: real time    1.5849
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7606: real time    1.8010

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3579533E-01  (-0.1352536E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0645729 magnetization 

  free energy =  -0.460882919561E+03  energy without entropy=  -0.460622501151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0974: real time    0.1163
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.1063: real time    1.1067
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0048: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2974: real time    1.3169

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.6477331E-05  (-0.6468853E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0645839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  0.7032

  free energy =  -0.460882926039E+03  energy without entropy=  -0.460622504939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9859: real time    0.9861
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.1001: real time    1.1285

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.1312947E-07  (-0.1102880E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0645839 magnetization 

  free energy =  -0.460882926052E+03  energy without entropy=  -0.460622507165E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0052: real time    0.0052
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.50038  -628.41050  -625.48697     1.78427    -3.37424     2.64473
  Hartree     5.18369     3.34003     5.06553     0.16418     0.65261     0.09472
  E(xc)    -439.61136  -439.64136  -439.61068    -0.01794     0.02947    -0.00164
  Local      21.41618    25.99917    21.29174    -0.80017    -1.20395    -0.17193
  n-local   377.68794   377.68794   377.68794     0.00000     0.00000     0.00000
  augment    17.17625    17.17625    17.17625     0.00000     0.00000     0.00000
  Kinetic   621.57947   623.05878   620.50557     0.21130    -0.96604     0.00430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02031    11.29883     8.71790     1.34164    -4.86214     2.57018
  in kB       2.51837     3.54783     2.73742     0.42128    -1.52671     0.80704
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.94 kB
  Total+kin.     4.541       5.421       4.847       0.307      -1.627       0.853


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88292605 eV

  energy  without entropy=     -460.62250717  energy(sigma->0) =     -460.75271661
 
 d Force =-0.3578447E-01[-0.535E-01,-0.181E-01]  d Energy =-0.3578890E-01 0.443E-05
 d Force =-0.7153665E-01[-0.109E+00,-0.339E-01]  d Ewald  =-0.7155344E-01 0.168E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.882926  see above
  kinetic energy EKIN   =         9.503205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.26 K)
  nose potential ES     =        -9.988751
  nose kinetic   EPS    =         0.012744
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355729 eV

  maximum distance moved by ions :      0.13E-02

    WAVPRE:  cpu time    0.3800: real time    0.5738
    FEWALD:  cpu time    0.0234: real time    0.0240

 real space projection operators:
  total allocation   :       6403.05 KBytes
  max/ min on nodes  :        803.16        798.01

    ORTHCH:  cpu time    0.1022: real time    0.1022
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1470: real time    6.5335


--------------------------------------- Iteration   3958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1232
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5440: real time    1.5445
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7196: real time    1.7624

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.3429516E-01  (-0.1334618E-03)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0647423 magnetization 

  free energy =  -0.460848630880E+03  energy without entropy=  -0.460587834427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1134
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.1662: real time    1.1664
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.3433: real time    1.3737

 eigenvalue-minimisations  :   616
 total energy-change (2. order) :-0.5669929E-05  (-0.5676992E-05)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0647527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7119
  0.7119

  free energy =  -0.460848636550E+03  energy without entropy=  -0.460587843940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1026: real time    0.1179
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9663: real time    0.9665
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0972: real time    1.1132

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3395144E-07  (-0.1139555E-06)
 number of electron     250.0000012 magnetization 
 augmentation part        2.0647527 magnetization 

  free energy =  -0.460848636584E+03  energy without entropy=  -0.460587841503E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3355: real time    0.3357
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.42054  -628.49672  -625.41061     1.81607    -3.29799     2.68869
  Hartree     5.16863     3.40908     5.04252     0.13470     0.70111     0.12616
  E(xc)    -439.62041  -439.65023  -439.61495    -0.01776     0.03009    -0.00088
  Local      21.45126    25.86297    21.27594    -0.71632    -1.32546    -0.22178
  n-local   377.72372   377.72372   377.72372     0.00000     0.00000     0.00000
  augment    17.17760    17.17760    17.17760     0.00000     0.00000     0.00000
  Kinetic   621.52900   623.23184   620.45931     0.21346    -1.00366    -0.04035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09775    11.34676     8.74203     1.43014    -4.89591     2.55184
  in kB       2.54269     3.56288     2.74499     0.44906    -1.53731     0.80128
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.93 kB
  Total+kin.     4.544       5.401       4.841       0.331      -1.628       0.847


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.84863658 eV

  energy  without entropy=     -460.58784150  energy(sigma->0) =     -460.71823904
 
 d Force =-0.3429393E-01[-0.517E-01,-0.169E-01]  d Energy =-0.3428947E-01-0.446E-05
 d Force =-0.6995738E-01[-0.107E+00,-0.329E-01]  d Ewald  =-0.6997287E-01 0.155E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2161


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.848637  see above
  kinetic energy EKIN   =         9.395169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.90 K)
  nose potential ES     =        -9.912701
  nose kinetic   EPS    =         0.011129
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355040 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3800: real time    0.6033
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6402.11 KBytes
  max/ min on nodes  :        802.58        798.28

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.1494: real time    6.5810


--------------------------------------- Iteration   3959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1183
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5435: real time    1.5439
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7190: real time    1.7572

 eigenvalue-minimisations  :   876
 total energy-change (2. order) : 0.3202987E-01  (-0.1351741E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0648928 magnetization 

  free energy =  -0.460816606676E+03  energy without entropy=  -0.460555498516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1152
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.0620: real time    1.0624
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2542: real time    1.2719

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7072444E-05  (-0.7069522E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0649022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6953
  0.6953

  free energy =  -0.460816613748E+03  energy without entropy=  -0.460555504461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1012: real time    0.1177
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9036: real time    0.9038
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0331: real time    1.0505

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.4202548E-07  (-0.1123553E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0649022 magnetization 

  free energy =  -0.460816613790E+03  energy without entropy=  -0.460555505786E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2957: real time    0.2958
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.34486  -628.57473  -625.34145     1.84191    -3.21698     2.72589
  Hartree     5.14923     3.48271     5.01929     0.10557     0.74697     0.15594
  E(xc)    -439.62829  -439.65909  -439.61770    -0.01749     0.03059     0.00002
  Local      21.50033    25.71361    21.26537    -0.63181    -1.44274    -0.26447
  n-local   377.75448   377.75448   377.75448     0.00000     0.00000     0.00000
  augment    17.17878    17.17878    17.17878     0.00000     0.00000     0.00000
  Kinetic   621.47638   623.39636   620.41578     0.21656    -1.03954    -0.08458
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17454    11.38062     8.76305     1.51474    -4.92170     2.53280
  in kB       2.56680     3.57351     2.75159     0.47563    -1.54541     0.79530
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.92 kB
  Total+kin.     4.549       5.379       4.835       0.353      -1.627       0.841


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.81661379 eV

  energy  without entropy=     -460.55550579  energy(sigma->0) =     -460.68605979
 
 d Force =-0.3201333E-01[-0.491E-01,-0.149E-01]  d Energy =-0.3202279E-01 0.946E-05
 d Force =-0.6681361E-01[-0.103E+00,-0.304E-01]  d Ewald  =-0.6682803E-01 0.144E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2205


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.816614  see above
  kinetic energy EKIN   =         9.296386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.83 K)
  nose potential ES     =        -9.843083
  nose kinetic   EPS    =         0.008913
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354397 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3799: real time    0.6412
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.91 KBytes
  max/ min on nodes  :        802.66        797.70

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.0044: real time    6.4585


--------------------------------------- Iteration   3960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1198
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5322: real time    1.5325
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7074: real time    1.7474

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.2903421E-01  (-0.1235661E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650180 magnetization 

  free energy =  -0.460787579543E+03  energy without entropy=  -0.460526224726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1154
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.0739: real time    1.0742
       DOS:  cpu time    0.0024: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2650: real time    1.2835

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6395779E-05  (-0.6387638E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718

  free energy =  -0.460787585939E+03  energy without entropy=  -0.460526233036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1106
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8685: real time    0.8687
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.9935: real time    1.0085

 eigenvalue-minimisations  :   404
 total energy-change (2. order) :-0.2461138E-07  (-0.1067252E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650259 magnetization 

  free energy =  -0.460787585963E+03  energy without entropy=  -0.460526231259E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0655: real time    0.0656
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3347: real time    0.3348
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2955: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.27469  -628.64320  -625.28084     1.86200    -3.13189     2.75697
  Hartree     5.12514     3.55993     4.99505     0.07729     0.78979     0.18407
  E(xc)    -439.63448  -439.66778  -439.61989    -0.01720     0.03094     0.00107
  Local      21.56431    25.55209    21.26197    -0.54837    -1.55485    -0.30061
  n-local   377.78212   377.78212   377.78212     0.00000     0.00000     0.00000
  augment    17.17973    17.17973    17.17973     0.00000     0.00000     0.00000
  Kinetic   621.42081   623.55035   620.37582     0.22089    -1.07353    -0.12755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.25145    11.40175     8.78247     1.59461    -4.93954     2.51396
  in kB       2.59095     3.58014     2.75769     0.50071    -1.55101     0.78938
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.91 kB
  Total+kin.     4.555       5.356       4.830       0.374      -1.623       0.834


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78758596 eV

  energy  without entropy=     -460.52623126  energy(sigma->0) =     -460.65690861
 
 d Force =-0.2901916E-01[-0.458E-01,-0.122E-01]  d Energy =-0.2902783E-01 0.866E-05
 d Force =-0.6229759E-01[-0.982E-01,-0.264E-01]  d Ewald  =-0.6231032E-01 0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2105


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.787586  see above
  kinetic energy EKIN   =         9.209685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.14 K)
  nose potential ES     =        -9.782333
  nose kinetic   EPS    =         0.006402
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353833 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6341
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6402.77 KBytes
  max/ min on nodes  :        803.12        797.73

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9513: real time    6.3990


--------------------------------------- Iteration   3961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1195
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5033: real time    1.5036
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6790: real time    1.7183

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.2543805E-01  (-0.9922871E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0651126 magnetization 

  free energy =  -0.460762147892E+03  energy without entropy=  -0.460500616280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1117
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    1.0736: real time    1.0737
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2631: real time    1.2801

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3554182E-05  (-0.3542142E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0651221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6267
  0.6267

  free energy =  -0.460762151446E+03  energy without entropy=  -0.460500616536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0980: real time    0.1140
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    0.8897: real time    0.8907
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0162: real time    1.0335

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1097760E-07  (-0.7006869E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0651221 magnetization 

  free energy =  -0.460762151435E+03  energy without entropy=  -0.460500618348E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0664
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2947: real time    0.2952
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.21121  -628.70091  -625.22998     1.87655    -3.04346     2.78271
  Hartree     5.09627     3.64152     4.97001     0.05024     0.82928     0.21061
  E(xc)    -439.63862  -439.67576  -439.62249    -0.01699     0.03116     0.00230
  Local      21.64374    25.37751    21.26655    -0.46766    -1.66093    -0.33092
  n-local   377.80861   377.80861   377.80861     0.00000     0.00000     0.00000
  augment    17.18046    17.18046    17.18046     0.00000     0.00000     0.00000
  Kinetic   621.36181   623.69231   620.34030     0.22704    -1.10555    -0.16850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.32957    11.41224     8.80196     1.66919    -4.94949     2.49620
  in kB       2.61548     3.58344     2.76381     0.52412    -1.55414     0.78380
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.91 kB
  Total+kin.     4.564       5.333       4.828       0.393      -1.617       0.827


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76215143 eV

  energy  without entropy=     -460.50061835  energy(sigma->0) =     -460.63138489
 
 d Force =-0.2542191E-01[-0.421E-01,-0.879E-02]  d Energy =-0.2543453E-01 0.126E-04
 d Force =-0.5663190E-01[-0.921E-01,-0.211E-01]  d Ewald  =-0.5664311E-01 0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2075


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.762151  see above
  kinetic energy EKIN   =         9.137447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.90 K)
  nose potential ES     =        -9.732592
  nose kinetic   EPS    =         0.003940
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353356 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3795: real time    0.6531
    FEWALD:  cpu time    0.0237: real time    0.0240

 real space projection operators:
  total allocation   :       6402.23 KBytes
  max/ min on nodes  :        803.67        797.62

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.998
     LOOP+:  cpu time    5.9518: real time    6.4104


--------------------------------------- Iteration   3962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1198
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.4787: real time    1.4791
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6550: real time    1.6937

 eigenvalue-minimisations  :   828
 total energy-change (2. order) : 0.2131939E-01  (-0.9072708E-04)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0651806 magnetization 

  free energy =  -0.460740832054E+03  energy without entropy=  -0.460479184098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1148
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0720: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2625: real time    1.2812

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.3921600E-05  (-0.3899433E-05)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0651888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.5951

  free energy =  -0.460740835976E+03  energy without entropy=  -0.460479188496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1096
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    0.8301: real time    0.8303
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9555: real time    0.9686

 eigenvalue-minimisations  :   376
 total energy-change (2. order) : 0.1020499E-07  (-0.8408478E-07)
 number of electron     250.0000008 magnetization 
 augmentation part        2.0651888 magnetization 

  free energy =  -0.460740835965E+03  energy without entropy=  -0.460479187394E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0668: real time    0.0668
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1248: real time    0.1248
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2270: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.15540  -628.74675  -625.18990     1.88584    -2.95238     2.80392
  Hartree     5.06259     3.72662     4.94354     0.02483     0.86507     0.23581
  E(xc)    -439.64064  -439.68238  -439.62606    -0.01687     0.03130     0.00365
  Local      21.73893    25.19077    21.28046    -0.39122    -1.76009    -0.35642
  n-local   377.82547   377.82547   377.82547     0.00000     0.00000     0.00000
  augment    17.18096    17.18096    17.18096     0.00000     0.00000     0.00000
  Kinetic   621.29881   623.82079   620.31017     0.23532    -1.13547    -0.20679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39922    11.40399     8.81315     1.73790    -4.95157     2.48018
  in kB       2.63735     3.58085     2.76732     0.54570    -1.55479     0.77877
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.90 kB
  Total+kin.     4.573       5.308       4.826       0.411      -1.608       0.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74083597 eV

  energy  without entropy=     -460.47918739  energy(sigma->0) =     -460.61001168
 
 d Force =-0.2131094E-01[-0.377E-01,-0.489E-02]  d Energy =-0.2131547E-01 0.453E-05
 d Force =-0.5004104E-01[-0.852E-01,-0.149E-01]  d Ewald  =-0.5005038E-01 0.935E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.2066


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.740836  see above
  kinetic energy EKIN   =         9.081613
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.16 K)
  nose potential ES     =        -9.695642
  nose kinetic   EPS    =         0.001870
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352995 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3798: real time    0.6255
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6401.72 KBytes
  max/ min on nodes  :        803.12        797.54

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
     LOOP+:  cpu time    5.8597: real time    6.2797


--------------------------------------- Iteration   3963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5692: real time    1.5695
       DOS:  cpu time    0.0025: real time    0.0036
    CHARGE:  cpu time    0.0591: real time    0.0615
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.7446: real time    1.7872

 eigenvalue-minimisations  :   892
 total energy-change (2. order) : 0.1683109E-01  (-0.9233993E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652221 magnetization 

  free energy =  -0.460724004883E+03  energy without entropy=  -0.460462298429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1159
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0501: real time    1.0505
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0049: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    1.2417: real time    1.2601

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.6092088E-05  (-0.6083175E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718

  free energy =  -0.460724010975E+03  energy without entropy=  -0.460462301753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0947: real time    0.1054
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9116: real time    0.9121
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0348: real time    1.0468

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2850402E-07  (-0.9793438E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0652280 magnetization 

  free energy =  -0.460724011004E+03  energy without entropy=  -0.460462303481E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3356: real time    0.3360
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2950
    FORHAR:  cpu time    0.2281: real time    0.2288
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.10809  -628.77970  -625.16147     1.89016    -2.85934     2.82147
  Hartree     5.02392     3.81585     4.91599     0.00134     0.89691     0.25968
  E(xc)    -439.64060  -439.68706  -439.63047    -0.01685     0.03142     0.00504
  Local      21.85040    24.99128    21.30380    -0.32046    -1.85155    -0.37801
  n-local   377.83650   377.83650   377.83650     0.00000     0.00000     0.00000
  augment    17.18126    17.18126    17.18126     0.00000     0.00000     0.00000
  Kinetic   621.23117   623.93451   620.28676     0.24622    -1.16328    -0.24171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.46307    11.38115     8.82088     1.80040    -4.94584     2.46646
  in kB       2.65740     3.57367     2.76975     0.56533    -1.55299     0.77447
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.90 kB
  Total+kin.     4.584       5.283       4.826       0.428      -1.597       0.814


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72401100 eV

  energy  without entropy=     -460.46230348  energy(sigma->0) =     -460.59315724
 
 d Force =-0.1681608E-01[-0.331E-01,-0.488E-03]  d Energy =-0.1682496E-01 0.888E-05
 d Force =-0.4278834E-01[-0.777E-01,-0.789E-02]  d Ewald  =-0.4279578E-01 0.744E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.724011  see above
  kinetic energy EKIN   =         9.043643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.98 K)
  nose potential ES     =        -9.672862
  nose kinetic   EPS    =         0.000486
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352744 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3793: real time    0.6093
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6403.44 KBytes
  max/ min on nodes  :        803.91        798.05

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.999
     LOOP+:  cpu time    6.0177: real time    6.4210


--------------------------------------- Iteration   3964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1176
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.5727: real time    1.5730
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7485: real time    1.7857

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1200658E-01  (-0.9618934E-04)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0652354 magnetization 

  free energy =  -0.460712004397E+03  energy without entropy=  -0.460450283434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0906: real time    0.1124
    SETDIJ:  cpu time    0.0393: real time    0.0400
     EDDAV:  cpu time    1.0524: real time    1.0528
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2489: real time    1.2732

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.5219620E-05  (-0.5185056E-05)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0652363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.460712009617E+03  energy without entropy=  -0.460450289879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1147
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9089: real time    0.9091
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0216: real time    1.0518

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.6665687E-08  (-0.9099115E-07)
 number of electron     250.0000010 magnetization 
 augmentation part        2.0652363 magnetization 

  free energy =  -0.460712009610E+03  energy without entropy=  -0.460450288863E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3356: real time    0.3359
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2943: real time    0.2945
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -627.06986  -628.79886  -625.14539     1.88984    -2.76504     2.83625
  Hartree     4.98040     3.90840     4.88692    -0.01993     0.92450     0.28244
  E(xc)    -439.63866  -439.68944  -439.63504    -0.01695     0.03153     0.00632
  Local      21.97803    24.77997    21.33720    -0.25666    -1.93442    -0.39681
  n-local   377.84682   377.84682   377.84682     0.00000     0.00000     0.00000
  augment    17.18132    17.18132    17.18132     0.00000     0.00000     0.00000
  Kinetic   621.15836   624.03235   620.27111     0.26001    -1.18892    -0.27271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.52492    11.34908     8.83146     1.85631    -4.93235     2.45548
  in kB       2.67682     3.56360     2.77307     0.58288    -1.54876     0.77102
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.90 kB
  Total+kin.     4.597       5.260       4.830       0.443      -1.584       0.807


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71200961 eV

  energy  without entropy=     -460.45028886  energy(sigma->0) =     -460.58114924
 
 d Force =-0.1201412E-01[-0.282E-01, 0.416E-02]  d Energy =-0.1200139E-01-0.127E-04
 d Force =-0.3514527E-01[-0.699E-01,-0.403E-03]  d Ewald  =-0.3515101E-01 0.574E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2087


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.712010  see above
  kinetic energy EKIN   =         9.024561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.39 K)
  nose potential ES     =        -9.665189
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352638 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3806: real time    0.6319
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6401.52 KBytes
  max/ min on nodes  :        803.36        797.54

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.999
     LOOP+:  cpu time    6.0076: real time    6.4675


--------------------------------------- Iteration   3965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1186
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.4292: real time    1.4296
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.6054: real time    1.6462

 eigenvalue-minimisations  :   796
 total energy-change (2. order) : 0.7042347E-02  (-0.9370210E-04)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652164 magnetization 

  free energy =  -0.460704967269E+03  energy without entropy=  -0.460443267288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1102
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.0605: real time    1.0607
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2376: real time    1.2644

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3338721E-05  (-0.3323818E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.6509

  free energy =  -0.460704970608E+03  energy without entropy=  -0.460443270725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0941: real time    0.1132
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8166: real time    0.8169
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9388: real time    0.9573

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.5553375E-08  (-0.6126207E-07)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0652161 magnetization 

  free energy =  -0.460704970614E+03  energy without entropy=  -0.460443271103E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3352: real time    0.3357
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0044: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.04111  -628.80341  -625.14220     1.88521    -2.67011     2.84915
  Hartree     4.93201     4.00510     4.85673    -0.03872     0.94768     0.30425
  E(xc)    -439.63484  -439.68943  -439.63880    -0.01717     0.03163     0.00738
  Local      22.12179    24.55611    21.38025    -0.20101    -2.00799    -0.41393
  n-local   377.84263   377.84263   377.84263     0.00000     0.00000     0.00000
  augment    17.18119    17.18119    17.18119     0.00000     0.00000     0.00000
  Kinetic   621.07995   624.11347   620.26472     0.27701    -1.21245    -0.29930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.57013    11.29416     8.83303     1.90531    -4.91124     2.44755
  in kB       2.69102     3.54636     2.77357     0.59827    -1.54213     0.76853
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.89 kB
  Total+kin.     4.609       5.235       4.835       0.456      -1.569       0.802


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70497061 eV

  energy  without entropy=     -460.44327110  energy(sigma->0) =     -460.57412086
 
 d Force =-0.7023407E-02[-0.232E-01, 0.914E-02]  d Energy =-0.7038996E-02 0.156E-04
 d Force =-0.2738534E-01[-0.621E-01, 0.731E-02]  d Ewald  =-0.2738925E-01 0.390E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2107


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.704971  see above
  kinetic energy EKIN   =         9.024918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.40 K)
  nose potential ES     =        -9.673094
  nose kinetic   EPS    =         0.000516
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352630 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3802: real time    0.6107
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.88 KBytes
  max/ min on nodes  :        803.48        797.30

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    5.7711: real time    6.1938


--------------------------------------- Iteration   3966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.6117: real time    1.6121
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7873: real time    1.8258

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2003350E-02  (-0.1019568E-03)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0651712 magnetization 

  free energy =  -0.460702967258E+03  energy without entropy=  -0.460441309351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.1107
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0492: real time    1.0494
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0047: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2397: real time    1.2533

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8646914E-05  (-0.8632440E-05)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0651643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6831
  0.6831

  free energy =  -0.460702975905E+03  energy without entropy=  -0.460441318840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1167
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    0.9417: real time    0.9421
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0606: real time    1.0886

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5339416E-07  (-0.1308485E-06)
 number of electron     250.0000011 magnetization 
 augmentation part        2.0651643 magnetization 

  free energy =  -0.460702975958E+03  energy without entropy=  -0.460441318486E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3345: real time    0.3349
    STRESS:  cpu time    0.1243: real time    0.1244
    FORCOR:  cpu time    0.2951: real time    0.2954
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.02204  -628.79265  -625.15225     1.87660    -2.57517     2.86105
  Hartree     4.87899     4.10501     4.82507    -0.05480     0.96623     0.32515
  E(xc)    -439.62910  -439.68718  -439.64098    -0.01754     0.03170     0.00819
  Local      22.28110    24.32088    21.43316    -0.15455    -2.07155    -0.43038
  n-local   377.83785   377.83785   377.83785     0.00000     0.00000     0.00000
  augment    17.18081    17.18081    17.18081     0.00000     0.00000     0.00000
  Kinetic   620.99563   624.17695   620.26860     0.29731    -1.23379    -0.32108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61174    11.23018     8.84077     1.94702    -4.88257     2.44292
  in kB       2.70408     3.52627     2.77600     0.61136    -1.53313     0.76708
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.89 kB
  total pressure  =      4.89 kB
  Total+kin.     4.623       5.212       4.845       0.467      -1.551       0.797


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70297596 eV

  energy  without entropy=     -460.44131849  energy(sigma->0) =     -460.57214722
 
 d Force =-0.2003814E-02[-0.181E-01, 0.141E-01]  d Energy =-0.1994655E-02-0.916E-05
 d Force =-0.1977840E-01[-0.545E-01, 0.150E-01]  d Ewald  =-0.1978041E-01 0.201E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.702976  see above
  kinetic energy EKIN   =         9.044753
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.02 K)
  nose potential ES     =        -9.696568
  nose kinetic   EPS    =         0.002017
  ---------------------------------------------------
  total energy   ETOTAL =      -461.352773 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3804: real time    0.6091
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6400.31 KBytes
  max/ min on nodes  :        803.55        797.97

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
     LOOP+:  cpu time    6.0716: real time    6.4930


--------------------------------------- Iteration   3967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1193
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.6290: real time    1.6294
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.8061: real time    1.8444

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2965044E-02  (-0.9299571E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650876 magnetization 

  free energy =  -0.460705940948E+03  energy without entropy=  -0.460444337620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1107
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0746: real time    1.0748
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2637: real time    1.2797

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6086342E-05  (-0.6072790E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6322
  0.6322

  free energy =  -0.460705947035E+03  energy without entropy=  -0.460444343281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1132
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    0.9416: real time    0.9418
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0699: real time    1.0846

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.3035348E-07  (-0.9471636E-07)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0650776 magnetization 

  free energy =  -0.460705947065E+03  energy without entropy=  -0.460444343557E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.2167: real time    0.2168
    FORNL :  cpu time    0.3343: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2271: real time    0.2274
    MIXING:  cpu time    0.0047: real time    0.0047
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.01264  -628.76596  -625.17576     1.86433    -2.48083     2.87276
  Hartree     4.82137     4.20888     4.79258    -0.06800     0.97990     0.34545
  E(xc)    -439.62140  -439.68308  -439.64130    -0.01808     0.03171     0.00876
  Local      22.45550    24.07365    21.49503    -0.11813    -2.12421    -0.44749
  n-local   377.82275   377.82275   377.82275     0.00000     0.00000     0.00000
  augment    17.18016    17.18016    17.18016     0.00000     0.00000     0.00000
  Kinetic   620.90515   624.22238   620.28384     0.32115    -1.25305    -0.33776
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.63940    11.14730     8.84581     1.98127    -4.84649     2.44171
  in kB       2.71277     3.50025     2.77758     0.62212    -1.52179     0.76670
  external pressure =        3.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.89 kB
  Total+kin.     4.637       5.189       4.857       0.477      -1.532       0.792


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.70594707 eV

  energy  without entropy=     -460.44434356  energy(sigma->0) =     -460.57514531
 
 d Force = 0.2946195E-02[-0.132E-01, 0.191E-01]  d Energy = 0.2971107E-02-0.249E-04
 d Force =-0.1259174E-01[-0.475E-01, 0.223E-01]  d Ewald  =-0.1259205E-01 0.317E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2034


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.705947  see above
  kinetic energy EKIN   =         9.083651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.22 K)
  nose potential ES     =        -9.735121
  nose kinetic   EPS    =         0.004363
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353054 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3809: real time    0.6042
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6398.67 KBytes
  max/ min on nodes  :        802.89        797.70

    ORTHCH:  cpu time    0.1017: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.1380: real time    6.5340


--------------------------------------- Iteration   3968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.4387: real time    1.4390
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6164: real time    1.6531

 eigenvalue-minimisations  :   804
 total energy-change (2. order) :-0.7671614E-02  (-0.8666358E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0649719 magnetization 

  free energy =  -0.460713618649E+03  energy without entropy=  -0.460452072427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0967: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0599: real time    1.0601
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2494: real time    1.2683

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.3814396E-05  (-0.3775285E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0649625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  0.6380

  free energy =  -0.460713622463E+03  energy without entropy=  -0.460452076191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1021: real time    0.1223
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    0.8382: real time    0.8384
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.9684: real time    0.9883

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.3042715E-08  (-0.7488515E-07)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0649625 magnetization 

  free energy =  -0.460713622460E+03  energy without entropy=  -0.460452076199E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3348
    STRESS:  cpu time    0.1236: real time    0.1236
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2267: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.01270  -628.72282  -625.21275     1.84872    -2.38764     2.88504
  Hartree     4.75959     4.31606     4.75888    -0.07816     0.98856     0.36529
  E(xc)    -439.61176  -439.67762  -439.63998    -0.01876     0.03164     0.00915
  Local      22.64380    23.81526    21.56590    -0.09237    -2.16540    -0.46638
  n-local   377.80253   377.80253   377.80253     0.00000     0.00000     0.00000
  augment    17.17926    17.17926    17.17926     0.00000     0.00000     0.00000
  Kinetic   620.80866   624.24969   620.31119     0.34830    -1.27013    -0.34918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65790    11.05087     8.85353     2.00772    -4.80299     2.44392
  in kB       2.71858     3.46997     2.78000     0.63042    -1.50814     0.76739
  external pressure =        2.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.90 kB
  Total+kin.     4.652       5.166       4.874       0.486      -1.510       0.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.71362246 eV

  energy  without entropy=     -460.45207620  energy(sigma->0) =     -460.58284933
 
 d Force = 0.7683789E-02[-0.859E-02, 0.240E-01]  d Energy = 0.7675395E-02 0.839E-05
 d Force =-0.6079565E-02[-0.412E-01, 0.291E-01]  d Ewald  =-0.6078440E-02-0.113E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.713622  see above
  kinetic energy EKIN   =         9.140689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.00 K)
  nose potential ES     =        -9.787794
  nose kinetic   EPS    =         0.007308
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353420 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3807: real time    0.6137
    FEWALD:  cpu time    0.0239: real time    0.0243

 real space projection operators:
  total allocation   :       6398.12 KBytes
  max/ min on nodes  :        802.70        796.91

    ORTHCH:  cpu time    0.1030: real time    0.1030
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    5.8168: real time    6.2345


--------------------------------------- Iteration   3969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1243
    SETDIJ:  cpu time    0.0455: real time    0.0457
     EDDAV:  cpu time    1.6101: real time    1.6104
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.8051: real time    1.8492

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.1200792E-01  (-0.8818441E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648344 magnetization 

  free energy =  -0.460725630381E+03  energy without entropy=  -0.460464139607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1130
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0746: real time    1.0748
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.2643: real time    1.2823

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6258785E-05  (-0.6245236E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6108
  0.6108

  free energy =  -0.460725636640E+03  energy without entropy=  -0.460464145753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1108
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9073: real time    0.9075
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0335: real time    1.0479

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4380217E-07  (-0.1051026E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0648219 magnetization 

  free energy =  -0.460725636684E+03  energy without entropy=  -0.460464145416E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3346: real time    0.3353
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.02183  -628.66286  -625.26310     1.83005    -2.29612     2.89857
  Hartree     4.69384     4.42719     4.72478    -0.08526     0.99201     0.38479
  E(xc)    -439.60042  -439.67131  -439.63766    -0.01959     0.03148     0.00942
  Local      22.84506    23.54521    21.64443    -0.07766    -2.19447    -0.48805
  n-local   377.77948   377.77948   377.77948     0.00000     0.00000     0.00000
  augment    17.17814    17.17814    17.17814     0.00000     0.00000     0.00000
  Kinetic   620.70644   624.25885   620.35161     0.37869    -1.28505    -0.35525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.66921    10.94321     8.86619     2.02622    -4.75215     2.44948
  in kB       2.72213     3.43616     2.78398     0.63623    -1.49217     0.76914
  external pressure =        2.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.90 kB
  Total+kin.     4.668       5.144       4.894       0.492      -1.487       0.786


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.72563668 eV

  energy  without entropy=     -460.46414542  energy(sigma->0) =     -460.59489105
 
 d Force = 0.1202553E-01[-0.446E-02, 0.285E-01]  d Energy = 0.1201422E-01 0.113E-04
 d Force =-0.4898645E-03[-0.360E-01, 0.350E-01]  d Ewald  =-0.4866990E-03-0.317E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1446: real time    0.2033


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.725637  see above
  kinetic energy EKIN   =         9.214403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.29 K)
  nose potential ES     =        -9.853178
  nose kinetic   EPS    =         0.010523
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353888 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3794: real time    0.5910
    FEWALD:  cpu time    0.0235: real time    0.0238

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        803.87        797.38

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
     LOOP+:  cpu time    6.0995: real time    6.4915


--------------------------------------- Iteration   3970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1182
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.5978: real time    1.5980
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7734: real time    1.8111

 eigenvalue-minimisations  :   916
 total energy-change (2. order) :-0.1593394E-01  (-0.8813872E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646729 magnetization 

  free energy =  -0.460741570582E+03  energy without entropy=  -0.460480131789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1139
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    1.0601: real time    1.0603
       DOS:  cpu time    0.0027: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2525: real time    1.2689

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7078045E-05  (-0.7047110E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330

  free energy =  -0.460741577661E+03  energy without entropy=  -0.460480136951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1122
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    0.9003: real time    0.9005
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0275: real time    1.0416

 eigenvalue-minimisations  :   428
 total energy-change (2. order) :-0.3546529E-07  (-0.1231603E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0646537 magnetization 

  free energy =  -0.460741577696E+03  energy without entropy=  -0.460480137700E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1247: real time    0.1247
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2268: real time    0.2270
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.03948  -628.58575  -625.32652     1.80858    -2.20676     2.91391
  Hartree     4.62457     4.54170     4.69014    -0.08937     0.99015     0.40421
  E(xc)    -439.58791  -439.66457  -439.63499    -0.02054     0.03128     0.00961
  Local      23.05782    23.26419    21.73018    -0.07405    -2.21089    -0.51362
  n-local   377.75833   377.75833   377.75833     0.00000     0.00000     0.00000
  augment    17.17677    17.17677    17.17677     0.00000     0.00000     0.00000
  Kinetic   620.59860   624.25024   620.40553     0.41195    -1.29772    -0.35602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67721    10.82943     8.88797     2.03658    -4.69394     2.45809
  in kB       2.72464     3.40044     2.79082     0.63949    -1.47389     0.77184
  external pressure =        2.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.94 kB
  total pressure  =      4.91 kB
  Total+kin.     4.686       5.125       4.920       0.497      -1.462       0.784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.74157770 eV

  energy  without entropy=     -460.48013770  energy(sigma->0) =     -460.61085770
 
 d Force = 0.1592914E-01[-0.658E-03, 0.325E-01]  d Energy = 0.1594101E-01-0.119E-04
 d Force = 0.3955823E-02[-0.320E-01, 0.399E-01]  d Ewald  = 0.3960219E-02-0.440E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2030


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.741578  see above
  kinetic energy EKIN   =         9.302920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.04 K)
  nose potential ES     =        -9.929454
  nose kinetic   EPS    =         0.013638
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354474 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3819: real time    0.6027
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6400.94 KBytes
  max/ min on nodes  :        803.75        797.85

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0529: real time    6.4567


--------------------------------------- Iteration   3971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.5366: real time    1.5368
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7126: real time    1.7544

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1922661E-01  (-0.8344164E-04)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0644814 magnetization 

  free energy =  -0.460760804268E+03  energy without entropy=  -0.460499415151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1003: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0610: real time    1.0612
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2700

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5165413E-05  (-0.5144662E-05)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0644652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485

  free energy =  -0.460760809434E+03  energy without entropy=  -0.460499419702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1154
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    0.9206: real time    0.9208
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0501: real time    1.0657

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.3583500E-07  (-0.8784525E-07)
 number of electron     249.9999996 magnetization 
 augmentation part        2.0644652 magnetization 

  free energy =  -0.460760809469E+03  energy without entropy=  -0.460499419244E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3352: real time    0.3354
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0048: real time    0.0048
    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    32.08851    32.08851    32.08851
  Ewald    -627.06494  -628.49132  -625.40255     1.78457    -2.11999     2.93150
  Hartree     4.55205     4.66005     4.65593    -0.09036     0.98302     0.42352
  E(xc)    -439.57499  -439.65761  -439.63219    -0.02160     0.03103     0.00969
  Local      23.28083    22.97182    21.82147    -0.08173    -2.21429    -0.54383
  n-local   377.72927   377.72927   377.72927     0.00000     0.00000     0.00000
  augment    17.17525    17.17525    17.17525     0.00000     0.00000     0.00000
  Kinetic   620.48555   624.22465   620.47369     0.44778    -1.30815    -0.35151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.67152    10.70061     8.90936     2.03866    -4.62837     2.46938
  in kB       2.72285     3.35999     2.79754     0.64014    -1.45331     0.77538
  external pressure =        2.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.96 kB
  total pressure  =      4.92 kB
  Total+kin.     4.703       5.105       4.948       0.500      -1.435       0.783


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.76080947 eV

  energy  without entropy=     -460.49941924  energy(sigma->0) =     -460.63011436
 
 d Force = 0.1924308E-01[ 0.233E-02, 0.362E-01]  d Energy = 0.1923177E-01 0.113E-04
 d Force = 0.7073947E-02[-0.293E-01, 0.435E-01]  d Ewald  = 0.7079535E-02-0.559E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2577


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.760809  see above
  kinetic energy EKIN   =         9.403852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.17 K)
  nose potential ES     =       -10.014438
  nose kinetic   EPS    =         0.016281
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355114 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3810: real time    0.6540
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6400.04 KBytes
  max/ min on nodes  :        803.95        798.05

    ORTHCH:  cpu time    0.1026: real time    0.1026
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0136: real time    6.5210


--------------------------------------- Iteration   3972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1190
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5668: real time    1.5672
       DOS:  cpu time    0.0027: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7451: real time    1.7814

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2188401E-01  (-0.8407979E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642794 magnetization 

  free energy =  -0.460782693448E+03  energy without entropy=  -0.460521358465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1165
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0617: real time    1.0619
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2519: real time    1.2731

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5799406E-05  (-0.5763304E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5536
  0.5536

  free energy =  -0.460782699248E+03  energy without entropy=  -0.460521362334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0983: real time    0.1167
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8846: real time    0.8848
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0117: real time    1.0308

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3999867E-07  (-0.1047832E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0642628 magnetization 

  free energy =  -0.460782699288E+03  energy without entropy=  -0.460521363061E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.2164: real time    0.2164
    FORNL :  cpu time    0.3344: real time    0.3349
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2945: real time    0.2947
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.09736  -628.37954  -625.49062     1.75823    -2.03619     2.95166
  Hartree     4.47688     4.78202     4.62180    -0.08838     0.97044     0.44292
  E(xc)    -439.56259  -439.65044  -439.62902    -0.02279     0.03077     0.00961
  Local      23.51227    22.66845    21.91780    -0.10043    -2.20417    -0.57953
  n-local   377.69284   377.69284   377.69284     0.00000     0.00000     0.00000
  augment    17.17360    17.17360    17.17360     0.00000     0.00000     0.00000
  Kinetic   620.36776   624.18295   620.55623     0.48562    -1.31612    -0.34189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.65192    10.55839     8.93114     2.03225    -4.55527     2.48277
  in kB       2.71670     3.31533     2.80437     0.63813    -1.43035     0.77959
  external pressure =        2.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.98 kB
  total pressure  =      4.93 kB
  Total+kin.     4.718       5.084       4.976       0.502      -1.406       0.782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.78269929 eV

  energy  without entropy=     -460.52136306  energy(sigma->0) =     -460.65203117
 
 d Force = 0.2187548E-01[ 0.479E-02, 0.390E-01]  d Energy = 0.2188982E-01-0.143E-04
 d Force = 0.8699734E-02[-0.283E-01, 0.457E-01]  d Ewald  = 0.8706829E-02-0.710E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2074


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.782699  see above
  kinetic energy EKIN   =         9.514372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.61 K)
  nose potential ES     =       -10.105638
  nose kinetic   EPS    =         0.018127
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355839 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.6062
    FEWALD:  cpu time    0.0237: real time    0.0239

 real space projection operators:
  total allocation   :       6399.73 KBytes
  max/ min on nodes  :        804.10        797.81

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0043: real time    6.4244


--------------------------------------- Iteration   3973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1189
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5867: real time    1.5872
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7629: real time    1.8006

 eigenvalue-minimisations  :   908
 total energy-change (2. order) :-0.2388380E-01  (-0.9167068E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0640648 magnetization 

  free energy =  -0.460806583050E+03  energy without entropy=  -0.460545312934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1239
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0593: real time    1.0596
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2499: real time    1.2791

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.8428988E-05  (-0.8419306E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0640453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462

  free energy =  -0.460806591479E+03  energy without entropy=  -0.460545322315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1156: real time    0.1474
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9405: real time    0.9408
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0847: real time    1.1160

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.8551660E-07  (-0.1439954E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0640453 magnetization 

  free energy =  -0.460806591564E+03  energy without entropy=  -0.460545321327E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.2166: real time    0.2166
    FORNL :  cpu time    0.3358: real time    0.3360
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2946: real time    0.2974
    FORHAR:  cpu time    0.2274: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.13578  -628.25049  -625.58998     1.72974    -1.95572     2.97455
  Hartree     4.39941     4.90746     4.58890    -0.08357     0.95243     0.46244
  E(xc)    -439.55153  -439.64296  -439.62477    -0.02413     0.03051     0.00926
  Local      23.75060    22.35438    22.01707    -0.12973    -2.18029    -0.62125
  n-local   377.65555   377.65555   377.65555     0.00000     0.00000     0.00000
  augment    17.17183    17.17183    17.17183     0.00000     0.00000     0.00000
  Kinetic   620.24573   624.12615   620.65332     0.52506    -1.32160    -0.32735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.62431    10.41043     8.96042     2.01738    -4.47465     2.49765
  in kB       2.70803     3.26887     2.81357     0.63346    -1.40504     0.78426
  external pressure =        2.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.93 kB
  Total+kin.     4.732       5.064       5.008       0.502      -1.376       0.782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.80659156 eV

  energy  without entropy=     -460.54532133  energy(sigma->0) =     -460.67595645
 
 d Force = 0.2390140E-01[ 0.658E-02, 0.412E-01]  d Energy = 0.2389228E-01 0.912E-05
 d Force = 0.8720962E-02[-0.288E-01, 0.463E-01]  d Ewald  = 0.8729183E-02-0.822E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.806592  see above
  kinetic energy EKIN   =         9.631404
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.24 K)
  nose potential ES     =       -10.200328
  nose kinetic   EPS    =         0.018936
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356580 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3809: real time    0.6111
    FEWALD:  cpu time    0.0245: real time    0.0250

 real space projection operators:
  total allocation   :       6400.78 KBytes
  max/ min on nodes  :        804.30        798.12

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0955: real time    6.5691


--------------------------------------- Iteration   3974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1325
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5763: real time    1.5773
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7523: real time    1.8058

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.2519080E-01  (-0.8886833E-04)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638334 magnetization 

  free energy =  -0.460831782280E+03  energy without entropy=  -0.460570599860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1107
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    1.0616: real time    1.0619
       DOS:  cpu time    0.0024: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2509: real time    1.2676

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9336028E-05  (-0.9290788E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6287
  0.6287

  free energy =  -0.460831791616E+03  energy without entropy=  -0.460570608944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1256
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    0.9524: real time    0.9534
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0798: real time    1.1103

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.6912205E-07  (-0.1641742E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0638115 magnetization 

  free energy =  -0.460831791685E+03  energy without entropy=  -0.460570609136E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3342: real time    0.3350
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2949: real time    0.2957
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0049: real time    0.0049
    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    32.08851    32.08851    32.08851
  Ewald    -627.17916  -628.10440  -625.69977     1.69926    -1.87885     3.00016
  Hartree     4.32022     5.03674     4.55691    -0.07613     0.92907     0.48205
  E(xc)    -439.54226  -439.63503  -439.61867    -0.02563     0.03027     0.00860
  Local      23.99378    22.02947    22.11860    -0.16882    -2.14255    -0.66934
  n-local   377.62051   377.62051   377.62051     0.00000     0.00000     0.00000
  augment    17.16994    17.16994    17.16994     0.00000     0.00000     0.00000
  Kinetic   620.12037   624.05532   620.76481     0.56521    -1.32426    -0.30812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.59190    10.26107     9.00083     1.99389    -4.38633     2.51334
  in kB       2.69785     3.22197     2.82626     0.62608    -1.37730     0.78919
  external pressure =        2.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.03 kB
  total pressure  =      4.94 kB
  Total+kin.     4.747       5.047       5.042       0.500      -1.343       0.783


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.83179169 eV

  energy  without entropy=     -460.57060914  energy(sigma->0) =     -460.70120041
 
 d Force = 0.2519095E-01[ 0.759E-02, 0.428E-01]  d Energy = 0.2520012E-01-0.917E-05
 d Force = 0.7061373E-02[-0.311E-01, 0.452E-01]  d Ewald  = 0.7070568E-02-0.919E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2117


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.831792  see above
  kinetic energy EKIN   =         9.751466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.97 K)
  nose potential ES     =       -10.295620
  nose kinetic   EPS    =         0.018590
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357355 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3788: real time    0.5991
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6401.60 KBytes
  max/ min on nodes  :        804.14        798.01

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
     LOOP+:  cpu time    6.0610: real time    6.5382


--------------------------------------- Iteration   3975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1268
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5624: real time    1.5663
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    1.7376: real time    1.7899

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.2569155E-01  (-0.1142947E-03)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635910 magnetization 

  free energy =  -0.460857483164E+03  energy without entropy=  -0.460596420419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1076
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    1.0623: real time    1.0630
       DOS:  cpu time    0.0024: real time    0.0036
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2386: real time    1.2652

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9356720E-05  (-0.9335270E-05)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.460857492520E+03  energy without entropy=  -0.460596430872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1129
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    0.9282: real time    0.9287
       DOS:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0406: real time    1.0703

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.9718906E-07  (-0.1546581E-06)
 number of electron     249.9999995 magnetization 
 augmentation part        2.0635694 magnetization 

  free energy =  -0.460857492617E+03  energy without entropy=  -0.460596430112E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.2169: real time    0.2169
    FORNL :  cpu time    0.3341: real time    0.3347
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2953
    FORHAR:  cpu time    0.2280: real time    0.2282
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.22640  -627.94167  -625.81897     1.66689    -1.80583     3.02832
  Hartree     4.23985     5.16903     4.52720    -0.06627     0.90043     0.50177
  E(xc)    -439.53472  -439.62664  -439.61025    -0.02729     0.03005     0.00762
  Local      24.23976    21.69483    22.21998    -0.21693    -2.09088    -0.72401
  n-local   377.58351   377.58351   377.58351     0.00000     0.00000     0.00000
  augment    17.16798    17.16798    17.16798     0.00000     0.00000     0.00000
  Kinetic   619.99264   623.97193   620.89042     0.60552    -1.32401    -0.28451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.55113    10.10747     9.04837     1.96192    -4.29024     2.52919
  in kB       2.68505     3.17374     2.84118     0.61604    -1.34713     0.79417
  external pressure =        2.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.05 kB
  total pressure  =      4.95 kB
  Total+kin.     4.759       5.029       5.077       0.497      -1.309       0.784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.85749262 eV

  energy  without entropy=     -460.59643011  energy(sigma->0) =     -460.72696136
 
 d Force = 0.2569476E-01[ 0.782E-02, 0.436E-01]  d Energy = 0.2570093E-01-0.617E-05
 d Force = 0.3706469E-02[-0.350E-01, 0.425E-01]  d Ewald  = 0.3716091E-02-0.962E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2029


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.857493  see above
  kinetic energy EKIN   =         9.870811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.68 K)
  nose potential ES     =       -10.388550
  nose kinetic   EPS    =         0.017109
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358123 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3756: real time    0.5920
    FEWALD:  cpu time    0.0232: real time    0.0233

 real space projection operators:
  total allocation   :       6400.08 KBytes
  max/ min on nodes  :        803.12        796.72

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    6.0022: real time    6.4646


--------------------------------------- Iteration   3976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1187
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5051: real time    1.5055
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6803: real time    1.7191

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2537889E-01  (-0.8800790E-04)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633461 magnetization 

  free energy =  -0.460882871413E+03  energy without entropy=  -0.460621971693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0966: real time    0.1123
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.0701: real time    1.0703
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2590: real time    1.2763

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6326917E-05  (-0.6275218E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.460882877740E+03  energy without entropy=  -0.460621978350E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0955: real time    0.1093
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.8727: real time    0.8730
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.9964: real time    1.0112

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.3757896E-07  (-0.1240137E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0633296 magnetization 

  free energy =  -0.460882877778E+03  energy without entropy=  -0.460621978059E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2159: real time    0.2159
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2951: real time    0.2955
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    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    32.08851    32.08851    32.08851
  Ewald    -627.27638  -627.76289  -625.94647     1.63273    -1.73683     3.05869
  Hartree     4.15888     5.30523     4.49926    -0.05428     0.86656     0.52150
  E(xc)    -439.52842  -439.61806  -439.59965    -0.02907     0.02981     0.00640
  Local      24.48629    21.34997    22.32082    -0.27292    -2.02535    -0.78518
  n-local   377.54125   377.54125   377.54125     0.00000     0.00000     0.00000
  augment    17.16604    17.16604    17.16604     0.00000     0.00000     0.00000
  Kinetic   619.86401   623.87745   621.02952     0.64509    -1.32037    -0.25678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.50017     9.94749     9.09927     1.92154    -4.18618     2.54462
  in kB       2.66905     3.12351     2.85717     0.60336    -1.31446     0.79901
  external pressure =        2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.08 kB
  total pressure  =      4.96 kB
  Total+kin.     4.768       5.010       5.111       0.492      -1.273       0.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.88287778 eV

  energy  without entropy=     -460.62197806  energy(sigma->0) =     -460.75242792
 
 d Force = 0.2536351E-01[ 0.717E-02, 0.436E-01]  d Energy = 0.2538516E-01-0.216E-04
 d Force =-0.1315061E-02[-0.407E-01, 0.380E-01]  d Ewald  =-0.1304796E-02-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1418: real time    0.1998


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.882878  see above
  kinetic energy EKIN   =         9.985518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.24 K)
  nose potential ES     =       -10.476175
  nose kinetic   EPS    =         0.014659
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358876 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3737: real time    0.6402
    FEWALD:  cpu time    0.0230: real time    0.0231

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        802.93        796.88

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
     LOOP+:  cpu time    5.9142: real time    6.3582


--------------------------------------- Iteration   3977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0293
     EDDAV:  cpu time    1.5741: real time    1.5759
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7490: real time    1.7964

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2425105E-01  (-0.9504525E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631238 magnetization 

  free energy =  -0.460907128791E+03  energy without entropy=  -0.460646443463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1146
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0567: real time    1.0569
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2473: real time    1.2651

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1032340E-04  (-0.1031614E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101

  free energy =  -0.460907139115E+03  energy without entropy=  -0.460646452607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1126
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    0.9273: real time    0.9277
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0533: real time    1.0696

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1042595E-06  (-0.1694611E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0631029 magnetization 

  free energy =  -0.460907139219E+03  energy without entropy=  -0.460646453252E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3340: real time    0.3343
    STRESS:  cpu time    0.1238: real time    0.1238
    FORCOR:  cpu time    0.2946: real time    0.2948
    FORHAR:  cpu time    0.2262: real time    0.2264
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.32797  -627.56880  -626.08106     1.59682    -1.67200     3.09073
  Hartree     4.07776     5.44395     4.47447    -0.04049     0.82765     0.54110
  E(xc)    -439.52263  -439.60986  -439.58777    -0.03092     0.02952     0.00500
  Local      24.73118    20.99681    22.41894    -0.33562    -1.94618    -0.85259
  n-local   377.50366   377.50366   377.50366     0.00000     0.00000     0.00000
  augment    17.16417    17.16417    17.16417     0.00000     0.00000     0.00000
  Kinetic   619.73579   623.77354   621.18105     0.68341    -1.31318    -0.22521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.45047     9.79198     9.16197     1.87321    -4.07419     2.55903
  in kB       2.65344     3.07468     2.87686     0.58819    -1.27929     0.80353
  external pressure =        2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.10 kB
  total pressure  =      4.97 kB
  Total+kin.     4.776       4.992       5.146       0.485      -1.235       0.786


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.90713922 eV

  energy  without entropy=     -460.64645325  energy(sigma->0) =     -460.77679624
 
 d Force = 0.2424831E-01[ 0.583E-02, 0.427E-01]  d Energy = 0.2426144E-01-0.131E-04
 d Force =-0.7910612E-02[-0.478E-01, 0.320E-01]  d Ewald  =-0.7900409E-02-0.102E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1417: real time    0.2011


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.907139  see above
  kinetic energy EKIN   =        10.091704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.54 K)
  nose potential ES     =       -10.555665
  nose kinetic   EPS    =         0.011534
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359566 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3753: real time    0.6671
    FEWALD:  cpu time    0.0233: real time    0.0235

 real space projection operators:
  total allocation   :       6400.16 KBytes
  max/ min on nodes  :        802.62        797.38

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time    6.0372: real time    6.5144


--------------------------------------- Iteration   3978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1222
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    1.5630: real time    1.5635
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    1.7407: real time    1.7829

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2246226E-01  (-0.1016815E-03)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0629129 magnetization 

  free energy =  -0.460929601376E+03  energy without entropy=  -0.460669187212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0915: real time    0.1120
    SETDIJ:  cpu time    0.0385: real time    0.0389
     EDDAV:  cpu time    1.0697: real time    1.0700
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2663: real time    1.2879

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.8552555E-05  (-0.8507644E-05)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0628865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.460929609929E+03  energy without entropy=  -0.460669196232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    0.1096
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    0.9634: real time    0.9652
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0883: real time    1.1044

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.3926925E-07  (-0.1533843E-06)
 number of electron     249.9999989 magnetization 
 augmentation part        2.0628865 magnetization 

  free energy =  -0.460929609968E+03  energy without entropy=  -0.460669196364E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2178: real time    0.2179
    FORNL :  cpu time    0.3349: real time    0.3350
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2275: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.38012  -627.36036  -626.22144     1.55922    -1.61141     3.12377
  Hartree     3.99702     5.58658     4.45221    -0.02526     0.78396     0.56047
  E(xc)    -439.51666  -439.60274  -439.57603    -0.03274     0.02914     0.00350
  Local      24.97217    20.63456    22.51424    -0.40342    -1.85391    -0.92578
  n-local   377.46649   377.46649   377.46649     0.00000     0.00000     0.00000
  augment    17.16238    17.16238    17.16238     0.00000     0.00000     0.00000
  Kinetic   619.60933   623.66193   621.34357     0.71947    -1.30186    -0.19009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.39912     9.63734     9.22993     1.81726    -3.95408     2.57186
  in kB       2.63732     3.02612     2.89819     0.57062    -1.24158     0.80756
  external pressure =        2.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.12 kB
  total pressure  =      4.98 kB
  Total+kin.     4.783       4.973       5.178       0.477      -1.195       0.788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.92960997 eV

  energy  without entropy=     -460.66919636  energy(sigma->0) =     -460.79940317
 
 d Force = 0.2246134E-01[ 0.383E-02, 0.411E-01]  d Energy = 0.2247075E-01-0.941E-05
 d Force =-0.1593770E-01[-0.563E-01, 0.244E-01]  d Ewald  =-0.1592699E-01-0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.1996


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.929610  see above
  kinetic energy EKIN   =        10.185710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.46 K)
  nose potential ES     =       -10.624400
  nose kinetic   EPS    =         0.008125
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360175 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3793: real time    0.8541
    FEWALD:  cpu time    0.0239: real time    0.0242

 real space projection operators:
  total allocation   :       6400.66 KBytes
  max/ min on nodes  :        802.97        796.52

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.0910: real time    6.7514


--------------------------------------- Iteration   3979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1192
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.5464: real time    1.5467
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7220: real time    1.7605

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2001816E-01  (-0.1122998E-03)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0627066 magnetization 

  free energy =  -0.460949628087E+03  energy without entropy=  -0.460689549305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1104
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.0849: real time    1.0851
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2737: real time    1.2893

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9739878E-05  (-0.9731186E-05)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0626810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909

  free energy =  -0.460949637827E+03  energy without entropy=  -0.460689559033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1038: real time    0.1203
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    0.9859: real time    0.9861
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1180: real time    1.1350

 eigenvalue-minimisations  :   488
 total energy-change (2. order) :-0.9503765E-07  (-0.1574598E-06)
 number of electron     249.9999987 magnetization 
 augmentation part        2.0626810 magnetization 

  free energy =  -0.460949637922E+03  energy without entropy=  -0.460689559521E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3350: real time    0.3354
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2955
    FORHAR:  cpu time    0.2271: real time    0.2272
    MIXING:  cpu time    0.0048: real time    0.0048
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.43183  -627.13868  -626.36625     1.51993    -1.55511     3.15693
  Hartree     3.91725     5.73079     4.43382    -0.00904     0.73583     0.57938
  E(xc)    -439.51003  -439.59734  -439.56595    -0.03451     0.02871     0.00191
  Local      25.20699    20.26617    22.60471    -0.47479    -1.74918    -1.00402
  n-local   377.43339   377.43339   377.43339     0.00000     0.00000     0.00000
  augment    17.16070    17.16070    17.16070     0.00000     0.00000     0.00000
  Kinetic   619.48620   623.54460   621.51506     0.75296    -1.28620    -0.15166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.35118     9.48814     9.30400     1.75455    -3.82597     2.58255
  in kB       2.62227     2.97927     2.92145     0.55093    -1.20135     0.81092
  external pressure =        2.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.14 kB
  total pressure  =      4.98 kB
  Total+kin.     4.788       4.954       5.207       0.467      -1.153       0.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94963792 eV

  energy  without entropy=     -460.68955952  energy(sigma->0) =     -460.81959872
 
 d Force = 0.2002513E-01[ 0.117E-02, 0.389E-01]  d Energy = 0.2002795E-01-0.282E-05
 d Force =-0.2518499E-01[-0.660E-01, 0.156E-01]  d Ewald  =-0.2517419E-01-0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2040


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.949638  see above
  kinetic energy EKIN   =        10.264150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.90 K)
  nose potential ES     =       -10.680062
  nose kinetic   EPS    =         0.004871
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360680 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.6389
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6401.33 KBytes
  max/ min on nodes  :        803.79        796.99

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.001
     LOOP+:  cpu time    6.1075: real time    6.5504


--------------------------------------- Iteration   3980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1173
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.4901: real time    1.4904
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0606
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6665: real time    1.7030

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1699029E-01  (-0.1084314E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0625125 magnetization 

  free energy =  -0.460966628120E+03  energy without entropy=  -0.460706946313E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.1245
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.0717: real time    1.0719
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2549: real time    1.2907

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4968226E-05  (-0.4932825E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0624958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  0.7188

  free energy =  -0.460966633088E+03  energy without entropy=  -0.460706954109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1122
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    0.8743: real time    0.8749
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9999: real time    1.0161

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.1096396E-07  (-0.9606592E-07)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0624958 magnetization 

  free energy =  -0.460966633099E+03  energy without entropy=  -0.460706952498E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0682
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3344: real time    0.3346
    STRESS:  cpu time    0.1240: real time    0.1240
    FORCOR:  cpu time    0.2952: real time    0.2955
    FORHAR:  cpu time    0.2265: real time    0.2268
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.48222  -626.90507  -626.51407     1.47897    -1.50309     3.18925
  Hartree     3.83882     5.87829     4.41880     0.00770     0.68361     0.59750
  E(xc)    -439.50265  -439.59398  -439.55868    -0.03616     0.02823     0.00023
  Local      25.43388    19.89063    22.69024    -0.54784    -1.63292    -1.08618
  n-local   377.40374   377.40374   377.40374     0.00000     0.00000     0.00000
  augment    17.15921    17.15921    17.15921     0.00000     0.00000     0.00000
  Kinetic   619.36784   623.42349   621.69398     0.78299    -1.26565    -0.11021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.30712     9.34483     9.38173     1.68565    -3.68982     2.59059
  in kB       2.60843     2.93427     2.94586     0.52929    -1.15860     0.81344
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.99 kB
  Total+kin.     4.792       4.935       5.233       0.456      -1.109       0.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96663310 eV

  energy  without entropy=     -460.70695250  energy(sigma->0) =     -460.83679280
 
 d Force = 0.1698822E-01[-0.207E-02, 0.360E-01]  d Energy = 0.1699518E-01-0.695E-05
 d Force =-0.3539251E-01[-0.765E-01, 0.569E-02]  d Ewald  =-0.3538266E-01-0.985E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2069


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.966633  see above
  kinetic energy EKIN   =        10.324071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.76 K)
  nose potential ES     =       -10.720716
  nose kinetic   EPS    =         0.002206
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361072 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.6168
    FEWALD:  cpu time    0.0238: real time    0.0242

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        803.83        797.58

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time    5.9110: real time    6.3481


--------------------------------------- Iteration   3981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1204
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    1.5473: real time    1.5475
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7237: real time    1.7642

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1357020E-01  (-0.1123776E-03)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0623550 magnetization 

  free energy =  -0.460980203292E+03  energy without entropy=  -0.460720981893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0954: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0618: real time    1.0621
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2500: real time    1.2736

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7627174E-05  (-0.7628961E-05)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0623338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  0.7414

  free energy =  -0.460980210919E+03  energy without entropy=  -0.460720989603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0965: real time    0.1143
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    0.9415: real time    0.9417
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    1.0660: real time    1.0854

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.5419679E-07  (-0.1213413E-06)
 number of electron     249.9999985 magnetization 
 augmentation part        2.0623338 magnetization 

  free energy =  -0.460980210974E+03  energy without entropy=  -0.460720990106E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0695: real time    0.0695
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3360: real time    0.3364
    STRESS:  cpu time    0.1241: real time    0.1241
    FORCOR:  cpu time    0.2959: real time    0.2960
    FORHAR:  cpu time    0.2270: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.53056  -626.66104  -626.66351     1.43632    -1.45529     3.21961
  Hartree     3.76223     6.02649     4.40806     0.02460     0.62758     0.61452
  E(xc)    -439.49490  -439.59262  -439.55478    -0.03768     0.02775    -0.00155
  Local      25.65114    19.51125    22.76938    -0.62101    -1.50591    -1.17109
  n-local   377.38412   377.38412   377.38412     0.00000     0.00000     0.00000
  augment    17.15790    17.15790    17.15790     0.00000     0.00000     0.00000
  Kinetic   619.25525   623.30097   621.87783     0.80957    -1.24009    -0.06596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.27368     9.21559     9.46751     1.61181    -3.54597     2.59553
  in kB       2.59793     2.89369     2.97279     0.50611    -1.11343     0.81500
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.99 kB
  Total+kin.     4.796       4.916       5.255       0.443      -1.064       0.791


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98021097 eV

  energy  without entropy=     -460.72099011  energy(sigma->0) =     -460.85060054
 
 d Force = 0.1356096E-01[-0.554E-02, 0.327E-01]  d Energy = 0.1357787E-01-0.169E-04
 d Force =-0.4624966E-01[-0.875E-01,-0.496E-02]  d Ewald  =-0.4624007E-01-0.958E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2144


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.980211  see above
  kinetic energy EKIN   =        10.363252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.98 K)
  nose potential ES     =       -10.744884
  nose kinetic   EPS    =         0.000501
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361342 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3792: real time    0.6465
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6406.37 KBytes
  max/ min on nodes  :        803.59        797.23

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0387: real time    6.5036


--------------------------------------- Iteration   3982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1262
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5505: real time    1.5523
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7266: real time    1.7735

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.9937794E-02  (-0.1093242E-03)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0622055 magnetization 

  free energy =  -0.460990148714E+03  energy without entropy=  -0.460731443297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0913: real time    0.1153
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    1.0613: real time    1.0615
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2456: real time    1.2711

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5840270E-05  (-0.5797256E-05)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0621909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6183
  0.6183

  free energy =  -0.460990154554E+03  energy without entropy=  -0.460731450747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1091
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    0.9632: real time    0.9634
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0879: real time    1.1012

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.2985871E-08  (-0.1060100E-06)
 number of electron     249.9999986 magnetization 
 augmentation part        2.0621909 magnetization 

  free energy =  -0.460990154551E+03  energy without entropy=  -0.460731449729E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.2168: real time    0.2168
    FORNL :  cpu time    0.3345: real time    0.3346
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2952: real time    0.2954
    FORHAR:  cpu time    0.2273: real time    0.2275
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.57627  -626.40826  -626.81317     1.39198    -1.41164     3.24683
  Hartree     3.68778     6.17728     4.40100     0.04107     0.56815     0.63024
  E(xc)    -439.48740  -439.59278  -439.55421    -0.03904     0.02722    -0.00343
  Local      25.85756    19.12692    22.84229    -0.69216    -1.36935    -1.25747
  n-local   377.36437   377.36437   377.36437     0.00000     0.00000     0.00000
  augment    17.15676    17.15676    17.15676     0.00000     0.00000     0.00000
  Kinetic   619.14951   623.17897   622.06442     0.83212    -1.20902    -0.01931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.24081     9.09177     9.54996     1.53398    -3.39464     2.59686
  in kB       2.58761     2.85481     2.99868     0.48167    -1.06591     0.81541
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.99 kB
  Total+kin.     4.796       4.895       5.269       0.430      -1.016       0.792


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99015455 eV

  energy  without entropy=     -460.73144973  energy(sigma->0) =     -460.86080214
 
 d Force = 0.9897568E-02[-0.929E-02, 0.291E-01]  d Energy = 0.9943577E-02-0.460E-04
 d Force =-0.5742787E-01[-0.988E-01,-0.161E-01]  d Ewald  =-0.5741890E-01-0.898E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1438: real time    0.2054


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.990155  see above
  kinetic energy EKIN   =        10.380242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.51 K)
  nose potential ES     =       -10.751600
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361502 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3811: real time    0.6058
    FEWALD:  cpu time    0.0243: real time    0.0244

 real space projection operators:
  total allocation   :       6405.39 KBytes
  max/ min on nodes  :        803.20        796.84

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time    6.0659: real time    6.4842


--------------------------------------- Iteration   3983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1248
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.4928: real time    1.4930
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6696: real time    1.7139

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.6161542E-02  (-0.9887391E-04)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620826 magnetization 

  free energy =  -0.460996316096E+03  energy without entropy=  -0.460738178939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0999: real time    0.1149
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0376: real time    1.0380
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2302: real time    1.2464

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.4881432E-05  (-0.4871164E-05)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  0.6726

  free energy =  -0.460996320978E+03  energy without entropy=  -0.460738182140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1187
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    0.8954: real time    0.8956
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0087: real time    1.0442

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1692069E-07  (-0.9624278E-07)
 number of electron     249.9999988 magnetization 
 augmentation part        2.0620759 magnetization 

  free energy =  -0.460996320995E+03  energy without entropy=  -0.460738183566E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3345: real time    0.3347
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2957
    FORHAR:  cpu time    0.2277: real time    0.2278
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.61893  -626.14850  -626.96169     1.34597    -1.37202     3.26965
  Hartree     3.61573     6.32783     4.39841     0.05668     0.50587     0.64428
  E(xc)    -439.48077  -439.59368  -439.55654    -0.04022     0.02662    -0.00540
  Local      26.05211    18.74142    22.90782    -0.75959    -1.22453    -1.34379
  n-local   377.34250   377.34250   377.34250     0.00000     0.00000     0.00000
  augment    17.15582    17.15582    17.15582     0.00000     0.00000     0.00000
  Kinetic   619.05146   623.05996   622.25085     0.85077    -1.17242     0.02953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.20642     8.97385     9.62566     1.45360    -3.23649     2.59426
  in kB       2.57681     2.81778     3.02245     0.45643    -1.01626     0.81460
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.98 kB
  Total+kin.     4.792       4.872       5.276       0.415      -0.967       0.792


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99632099 eV

  energy  without entropy=     -460.73818357  energy(sigma->0) =     -460.86725228
 
 d Force = 0.6147810E-02[-0.130E-01, 0.253E-01]  d Energy = 0.6166444E-02-0.186E-04
 d Force =-0.6858136E-01[-0.110E+00,-0.272E-01]  d Ewald  =-0.6857297E-01-0.839E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2121


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.996321  see above
  kinetic energy EKIN   =        10.374433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.33 K)
  nose potential ES     =       -10.740445
  nose kinetic   EPS    =         0.000842
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361490 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3809: real time    0.6205
    FEWALD:  cpu time    0.0238: real time    0.0240

 real space projection operators:
  total allocation   :       6403.24 KBytes
  max/ min on nodes  :        802.77        796.48

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9065: real time    6.3537


--------------------------------------- Iteration   3984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1182
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.5094: real time    1.5097
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.6854: real time    1.7229

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2638591E-02  (-0.9824060E-04)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0619853 magnetization 

  free energy =  -0.460998959569E+03  energy without entropy=  -0.460741429794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1006: real time    0.1181
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.0606: real time    1.0608
       DOS:  cpu time    0.0026: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.2543: real time    1.2744

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.5763837E-05  (-0.5763340E-05)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0619757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.460998965333E+03  energy without entropy=  -0.460741438504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0979: real time    0.1125
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.9056: real time    0.9060
       DOS:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.0321: real time    1.0480

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.5098309E-07  (-0.1138863E-06)
 number of electron     249.9999991 magnetization 
 augmentation part        2.0619757 magnetization 

  free energy =  -0.460998965384E+03  energy without entropy=  -0.460741437074E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0647: real time    0.0647
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2950: real time    0.2953
    FORHAR:  cpu time    0.2274: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.65831  -625.88367  -627.10779     1.29830    -1.33631     3.28681
  Hartree     3.54635     6.47987     4.39978     0.07098     0.44131     0.65632
  E(xc)    -439.47553  -439.59458  -439.56131    -0.04121     0.02587    -0.00747
  Local      26.23407    18.35384    22.96625    -0.82153    -1.07294    -1.42845
  n-local   377.32182   377.32182   377.32182     0.00000     0.00000     0.00000
  augment    17.15497    17.15497    17.15497     0.00000     0.00000     0.00000
  Kinetic   618.96172   622.94573   622.43463     0.86532    -1.13014     0.08019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.17360     8.86648     9.69684     1.37184    -3.07220     2.58741
  in kB       2.56651     2.78407     3.04480     0.43076    -0.96467     0.81245
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.17 kB
  total pressure  =      4.97 kB
  Total+kin.     4.785       4.848       5.275       0.399      -0.917       0.791


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99896538 eV

  energy  without entropy=     -460.74143707  energy(sigma->0) =     -460.87020123
 
 d Force = 0.2605399E-02[-0.164E-01, 0.216E-01]  d Energy = 0.2644389E-02-0.390E-04
 d Force =-0.7934495E-01[-0.121E+00,-0.382E-01]  d Ewald  =-0.7933741E-01-0.753E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2055


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.998965  see above
  kinetic energy EKIN   =        10.346231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.45 K)
  nose potential ES     =       -10.711561
  nose kinetic   EPS    =         0.002938
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361358 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3801: real time    0.5910
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6403.71 KBytes
  max/ min on nodes  :        802.62        796.29

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time    5.9726: real time    6.3700


--------------------------------------- Iteration   3985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1192
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    1.5526: real time    1.5529
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7289: real time    1.7677

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.6337388E-03  (-0.1019596E-03)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0618921 magnetization 

  free energy =  -0.460998331594E+03  energy without entropy=  -0.460741443905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.0598: real time    1.0601
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2514: real time    1.2712

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7466864E-05  (-0.7439882E-05)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0618875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6005
  0.6005

  free energy =  -0.460998339061E+03  energy without entropy=  -0.460741452128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1099
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9455: real time    0.9457
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0745: real time    1.0845

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.4900721E-07  (-0.1378575E-06)
 number of electron     249.9999994 magnetization 
 augmentation part        2.0618875 magnetization 

  free energy =  -0.460998339110E+03  energy without entropy=  -0.460741452793E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3354: real time    0.3357
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2957: real time    0.2960
    FORHAR:  cpu time    0.2269: real time    0.2271
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.69434  -625.61578  -627.25029     1.24900    -1.30433     3.29706
  Hartree     3.47988     6.63033     4.40539     0.08353     0.37491     0.66592
  E(xc)    -439.47188  -439.59494  -439.56811    -0.04202     0.02495    -0.00965
  Local      26.40290    17.96837    23.01721    -0.87637    -0.91587    -1.50964
  n-local   377.31099   377.31099   377.31099     0.00000     0.00000     0.00000
  augment    17.15421    17.15421    17.15421     0.00000     0.00000     0.00000
  Kinetic   618.88084   622.83829   622.61270     0.87604    -1.08234     0.13237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.15110     8.77999     9.77060     1.29019    -2.90267     2.57607
  in kB       2.55944     2.75691     3.06796     0.40512    -0.91144     0.80888
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.16 kB
  total pressure  =      4.96 kB
  Total+kin.     4.778       4.826       5.269       0.383      -0.865       0.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99833911 eV

  energy  without entropy=     -460.74145279  energy(sigma->0) =     -460.86989595
 
 d Force =-0.6530251E-03[-0.195E-01, 0.182E-01]  d Energy =-0.6262739E-03-0.268E-04
 d Force =-0.8937880E-01[-0.130E+00,-0.485E-01]  d Ewald  =-0.8937165E-01-0.715E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1437: real time    0.2015


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.998339  see above
  kinetic energy EKIN   =        10.296821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.92 K)
  nose potential ES     =       -10.665645
  nose kinetic   EPS    =         0.006085
  ---------------------------------------------------
  total energy   ETOTAL =      -461.361079 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3817: real time    0.5712
    FEWALD:  cpu time    0.0240: real time    0.0241

 real space projection operators:
  total allocation   :       6402.42 KBytes
  max/ min on nodes  :        802.30        797.07

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    6.0570: real time    6.4119


--------------------------------------- Iteration   3986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1197
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    1.5212: real time    1.5214
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.6972: real time    1.7360

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.3614340E-02  (-0.9305039E-04)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0618192 magnetization 

  free energy =  -0.460994724721E+03  energy without entropy=  -0.460738498001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1015: real time    0.1196
    SETDIJ:  cpu time    0.0262: real time    0.0319
     EDDAV:  cpu time    1.0621: real time    1.0624
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0048: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2568: real time    1.2815

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.6358299E-05  (-0.6345487E-05)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0618215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.460994731079E+03  energy without entropy=  -0.460738507927E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1133
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.8902: real time    0.8904
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0172: real time    1.0326

 eigenvalue-minimisations  :   420
 total energy-change (2. order) :-0.3348487E-07  (-0.1144585E-06)
 number of electron     249.9999998 magnetization 
 augmentation part        2.0618215 magnetization 

  free energy =  -0.460994731113E+03  energy without entropy=  -0.460738506066E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3351: real time    0.3353
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2953: real time    0.2954
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.72713  -625.34685  -627.38806     1.19815    -1.27592     3.29918
  Hartree     3.41630     6.78092     4.41491     0.09397     0.30724     0.67268
  E(xc)    -439.46989  -439.59466  -439.57659    -0.04263     0.02384    -0.01196
  Local      26.55853    17.58444    23.06094    -0.92251    -0.75490    -1.58565
  n-local   377.30003   377.30003   377.30003     0.00000     0.00000     0.00000
  augment    17.15364    17.15364    17.15364     0.00000     0.00000     0.00000
  Kinetic   618.80946   622.73914   622.78285     0.88288    -1.02912     0.18565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12945     8.70518     9.83623     1.20986    -2.72887     2.55990
  in kB       2.55264     2.73342     3.08857     0.37990    -0.85686     0.80381
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.15 kB
  total pressure  =      4.94 kB
  Total+kin.     4.767       4.803       5.255       0.367      -0.811       0.788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99473111 eV

  energy  without entropy=     -460.73850607  energy(sigma->0) =     -460.86661859
 
 d Force =-0.3624006E-02[-0.224E-01, 0.151E-01]  d Energy =-0.3607997E-02-0.160E-04
 d Force =-0.9837230E-01[-0.139E+00,-0.578E-01]  d Ewald  =-0.9836565E-01-0.665E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1985


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.994731  see above
  kinetic energy EKIN   =        10.228041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.78 K)
  nose potential ES     =       -10.603916
  nose kinetic   EPS    =         0.009938
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360668 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3801: real time    0.5792
    FEWALD:  cpu time    0.0245: real time    0.0248

 real space projection operators:
  total allocation   :       6404.65 KBytes
  max/ min on nodes  :        803.44        796.76

    ORTHCH:  cpu time    0.1025: real time    0.1025
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time    5.9628: real time    6.3399


--------------------------------------- Iteration   3987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1192
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.5023: real time    1.5027
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.6784: real time    1.7177

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.6183500E-02  (-0.8517643E-04)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0617826 magnetization 

  free energy =  -0.460988547579E+03  energy without entropy=  -0.460732990739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1143
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0742: real time    1.0744
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2644: real time    1.2815

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.6678756E-05  (-0.6648765E-05)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0617888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6183
  0.6183

  free energy =  -0.460988554258E+03  energy without entropy=  -0.460732996414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1160
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0316: real time    1.0319
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1582: real time    1.1770

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.3569085E-07  (-0.1365898E-06)
 number of electron     250.0000002 magnetization 
 augmentation part        2.0617888 magnetization 

  free energy =  -0.460988554293E+03  energy without entropy=  -0.460732998062E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0670
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2949: real time    0.2951
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.75694  -625.07893  -627.52012     1.14584    -1.25088     3.29204
  Hartree     3.35574     6.92872     4.42820     0.10189     0.23881     0.67641
  E(xc)    -439.46946  -439.59415  -439.58630    -0.04306     0.02255    -0.01439
  Local      26.70095    17.20621    23.09767    -0.95859    -0.59146    -1.65501
  n-local   377.30120   377.30120   377.30120     0.00000     0.00000     0.00000
  augment    17.15336    17.15336    17.15336     0.00000     0.00000     0.00000
  Kinetic   618.74786   622.64996   622.94243     0.88622    -0.97083     0.23975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.12121     8.65488     9.90495     1.13231    -2.55182     2.53880
  in kB       2.55006     2.71763     3.11015     0.35555    -0.80127     0.79718
  external pressure =        2.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.13 kB
  total pressure  =      4.93 kB
  Total+kin.     4.757       4.784       5.238       0.350      -0.757       0.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98855429 eV

  energy  without entropy=     -460.73299806  energy(sigma->0) =     -460.86077618
 
 d Force =-0.6158983E-02[-0.247E-01, 0.124E-01]  d Energy =-0.6176819E-02 0.178E-04
 d Force =-0.1060547E+00[-0.146E+00,-0.660E-01]  d Ewald  =-0.1060489E+00-0.575E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1430: real time    0.2014


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.988554  see above
  kinetic energy EKIN   =        10.142438
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.12 K)
  nose potential ES     =       -10.528068
  nose kinetic   EPS    =         0.014069
  ---------------------------------------------------
  total energy   ETOTAL =      -461.360116 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3795: real time    0.5673
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6407.19 KBytes
  max/ min on nodes  :        804.41        796.37

    ORTHCH:  cpu time    0.1017: real time    0.1017
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0990: real time    6.4628


--------------------------------------- Iteration   3988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1180
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5315: real time    1.5317
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0042: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.7077: real time    1.7446

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.8058806E-02  (-0.8626863E-04)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617765 magnetization 

  free energy =  -0.460980495452E+03  energy without entropy=  -0.460725601678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1216
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0636: real time    1.0638
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0049: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2554: real time    1.2793

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9400104E-05  (-0.9403052E-05)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555

  free energy =  -0.460980504852E+03  energy without entropy=  -0.460725612982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2288: real time    0.2433
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    0.9501: real time    0.9503
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.2075: real time    1.2238

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.7839299E-07  (-0.1586393E-06)
 number of electron     250.0000006 magnetization 
 augmentation part        2.0617769 magnetization 

  free energy =  -0.460980504930E+03  energy without entropy=  -0.460725612249E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3349: real time    0.3351
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2949: real time    0.2950
    FORHAR:  cpu time    0.2272: real time    0.2274
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.78417  -624.81406  -627.64557     1.09218    -1.22902     3.27464
  Hartree     3.29816     7.07552     4.44470     0.10696     0.17021     0.67663
  E(xc)    -439.47044  -439.59408  -439.59660    -0.04328     0.02115    -0.01687
  Local      26.83049    16.83316    23.12797    -0.98334    -0.42712    -1.71591
  n-local   377.30566   377.30566   377.30566     0.00000     0.00000     0.00000
  augment    17.15325    17.15325    17.15325     0.00000     0.00000     0.00000
  Kinetic   618.69583   622.57128   623.08977     0.88613    -0.90800     0.29428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.11729     8.61924     9.96769     1.05866    -2.37277     2.51276
  in kB       2.54882     2.70644     3.12985     0.33242    -0.74505     0.78901
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.11 kB
  total pressure  =      4.91 kB
  Total+kin.     4.746       4.766       5.216       0.334      -0.703       0.780


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.98050493 eV

  energy  without entropy=     -460.72561225  energy(sigma->0) =     -460.85305859
 
 d Force =-0.8081695E-02[-0.264E-01, 0.102E-01]  d Energy =-0.8049363E-02-0.323E-04
 d Force =-0.1121963E+00[-0.152E+00,-0.727E-01]  d Ewald  =-0.1121907E+00-0.564E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1947


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.980505  see above
  kinetic energy EKIN   =        10.043175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.04 K)
  nose potential ES     =       -10.440215
  nose kinetic   EPS    =         0.018017
  ---------------------------------------------------
  total energy   ETOTAL =      -461.359528 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3752: real time    0.5286
    FEWALD:  cpu time    0.0230: real time    0.0232

 real space projection operators:
  total allocation   :       6406.68 KBytes
  max/ min on nodes  :        804.45        796.80

    ORTHCH:  cpu time    0.1021: real time    0.1021
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time    6.1551: real time    6.4846


--------------------------------------- Iteration   3989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1171
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.5468: real time    1.5471
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7229: real time    1.7596

 eigenvalue-minimisations  :   884
 total energy-change (2. order) : 0.9291139E-02  (-0.1005339E-03)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617803 magnetization 

  free energy =  -0.460971213713E+03  energy without entropy=  -0.460716968866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1100
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0584: real time    1.0586
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2388: real time    1.2629

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.1371291E-04  (-0.1369986E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571

  free energy =  -0.460971227426E+03  energy without entropy=  -0.460716979725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1120
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    1.0212: real time    1.0215
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.1463: real time    1.1627

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.1174681E-06  (-0.2135068E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0617849 magnetization 

  free energy =  -0.460971227543E+03  energy without entropy=  -0.460716982331E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.2178: real time    0.2179
    FORNL :  cpu time    0.3346: real time    0.3350
    STRESS:  cpu time    0.1242: real time    0.1242
    FORCOR:  cpu time    0.2948: real time    0.2953
    FORHAR:  cpu time    0.2272: real time    0.2276
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.80934  -624.55421  -627.76362     1.03733    -1.21010     3.24609
  Hartree     3.24352     7.21808     4.46431     0.10893     0.10188     0.67322
  E(xc)    -439.47260  -439.59506  -439.60663    -0.04327     0.01970    -0.01930
  Local      26.94769    16.46977    23.15205    -0.99584    -0.26318    -1.76716
  n-local   377.30543   377.30543   377.30543     0.00000     0.00000     0.00000
  augment    17.15333    17.15333    17.15333     0.00000     0.00000     0.00000
  Kinetic   618.65306   622.50415   623.22268     0.88294    -0.84104     0.34906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10959     8.58999    10.01605     0.99010    -2.19274     2.48191
  in kB       2.54641     2.69725     3.14503     0.31089    -0.68852     0.77932
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.09 kB
  total pressure  =      4.89 kB
  Total+kin.     4.732       4.747       5.186       0.318      -0.647       0.775


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97122754 eV

  energy  without entropy=     -460.71698233  energy(sigma->0) =     -460.84410494
 
 d Force =-0.9284087E-02[-0.273E-01, 0.872E-02]  d Energy =-0.9277387E-02-0.670E-05
 d Force =-0.1166380E+00[-0.156E+00,-0.777E-01]  d Ewald  =-0.1166326E+00-0.539E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.1947


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.971228  see above
  kinetic energy EKIN   =         9.933834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.64 K)
  nose potential ES     =       -10.342804
  nose kinetic   EPS    =         0.021349
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358849 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3804: real time    0.5952
    FEWALD:  cpu time    0.0239: real time    0.0240

 real space projection operators:
  total allocation   :       6406.02 KBytes
  max/ min on nodes  :        804.96        796.80

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0994: real time    6.4905


--------------------------------------- Iteration   3990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1186
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.5800: real time    1.5802
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7555: real time    1.7939

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.9708706E-02  (-0.9757102E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0617930 magnetization 

  free energy =  -0.460961518720E+03  energy without entropy=  -0.460707890376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1170
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0726: real time    1.0728
       DOS:  cpu time    0.0026: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0047: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2490: real time    1.2832

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1383948E-04  (-0.1383182E-04)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0618036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.460961532559E+03  energy without entropy=  -0.460707905546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.1115
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    1.0712: real time    1.0714
       DOS:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    1.1969: real time    1.2124

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.1265475E-06  (-0.2049765E-06)
 number of electron     250.0000013 magnetization 
 augmentation part        2.0618036 magnetization 

  free energy =  -0.460961532686E+03  energy without entropy=  -0.460707904630E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3359: real time    0.3361
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.83304  -624.30129  -627.87358     0.98145    -1.19391     3.20569
  Hartree     3.19153     7.35891     4.48660     0.10759     0.03435     0.66595
  E(xc)    -439.47570  -439.59729  -439.61557    -0.04303     0.01821    -0.02162
  Local      27.05360    16.11462    23.17035    -0.99518    -0.10111    -1.80747
  n-local   377.30666   377.30666   377.30666     0.00000     0.00000     0.00000
  augment    17.15350    17.15350    17.15350     0.00000     0.00000     0.00000
  Kinetic   618.61916   622.44868   623.33995     0.87662    -0.77039     0.40370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10422     8.57229    10.05642     0.92745    -2.01285     2.44626
  in kB       2.54472     2.69169     3.15771     0.29122    -0.63203     0.76812
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.07 kB
  total pressure  =      4.87 kB
  Total+kin.     4.718       4.730       5.152       0.303      -0.592       0.768


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.96153269 eV

  energy  without entropy=     -460.70790463  energy(sigma->0) =     -460.83471866
 
 d Force =-0.9681612E-02[-0.274E-01, 0.799E-02]  d Energy =-0.9694857E-02 0.132E-04
 d Force =-0.1192657E+00[-0.158E+00,-0.810E-01]  d Ewald  =-0.1192604E+00-0.532E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1431: real time    0.1989


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.961533  see above
  kinetic energy EKIN   =         9.818248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.05 K)
  nose potential ES     =       -10.238534
  nose kinetic   EPS    =         0.023708
  ---------------------------------------------------
  total energy   ETOTAL =      -461.358110 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3803: real time    0.5813
    FEWALD:  cpu time    0.0240: real time    0.0242

 real space projection operators:
  total allocation   :       6404.88 KBytes
  max/ min on nodes  :        804.45        796.52

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1958: real time    6.5885


--------------------------------------- Iteration   3991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1181
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    1.5143: real time    1.5145
       DOS:  cpu time    0.0025: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6894: real time    1.7276

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.9273163E-02  (-0.7912142E-04)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618178 magnetization 

  free energy =  -0.460952259396E+03  energy without entropy=  -0.460699208951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1160
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    1.0937: real time    1.0945
       DOS:  cpu time    0.0024: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2854: real time    1.3048

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.6136618E-05  (-0.6127922E-05)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  0.7310

  free energy =  -0.460952265533E+03  energy without entropy=  -0.460699212462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0982: real time    0.1095
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    0.9745: real time    0.9747
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    1.1015: real time    1.1147

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.3845525E-07  (-0.1247028E-06)
 number of electron     250.0000017 magnetization 
 augmentation part        2.0618264 magnetization 

  free energy =  -0.460952265571E+03  energy without entropy=  -0.460699214689E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3350: real time    0.3352
    STRESS:  cpu time    0.1250: real time    0.1250
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2280: real time    0.2282
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.85596  -624.05707  -627.97486     0.92475    -1.18022     3.15289
  Hartree     3.14202     7.49436     4.51139     0.10287    -0.03184     0.65463
  E(xc)    -439.47940  -439.60052  -439.62280    -0.04258     0.01672    -0.02378
  Local      27.14923    15.77248    23.18320    -0.98089     0.05775    -1.83582
  n-local   377.30796   377.30796   377.30796     0.00000     0.00000     0.00000
  augment    17.15369    17.15369    17.15369     0.00000     0.00000     0.00000
  Kinetic   618.59328   622.40528   623.44002     0.86739    -0.69670     0.45803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09934     8.56468    10.08712     0.87155    -1.83428     2.40594
  in kB       2.54319     2.68931     3.16735     0.27367    -0.57596     0.75546
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.04 kB
  total pressure  =      4.84 kB
  Total+kin.     4.703       4.713       5.115       0.288      -0.537       0.760


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95226557 eV

  energy  without entropy=     -460.69921469  energy(sigma->0) =     -460.82574013
 
 d Force =-0.9275847E-02[-0.266E-01, 0.810E-02]  d Energy =-0.9267114E-02-0.873E-05
 d Force =-0.1200407E+00[-0.158E+00,-0.824E-01]  d Ewald  =-0.1200352E+00-0.549E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2001


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.952266  see above
  kinetic energy EKIN   =         9.700286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.38 K)
  nose potential ES     =       -10.130254
  nose kinetic   EPS    =         0.024858
  ---------------------------------------------------
  total energy   ETOTAL =      -461.357376 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3814: real time    0.5791
    FEWALD:  cpu time    0.0235: real time    0.0237

 real space projection operators:
  total allocation   :       6405.98 KBytes
  max/ min on nodes  :        804.34        795.70

    ORTHCH:  cpu time    0.1014: real time    0.1014
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0740: real time    6.4505


--------------------------------------- Iteration   3992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1172
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5974: real time    1.5978
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7731: real time    1.8102

 eigenvalue-minimisations  :   916
 total energy-change (2. order) : 0.8090849E-02  (-0.8587645E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0618382 magnetization 

  free energy =  -0.460944174684E+03  energy without entropy=  -0.460691649640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0931: real time    0.1139
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    1.0604: real time    1.0606
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2467: real time    1.2681

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.9255509E-05  (-0.9230448E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0618500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.460944183939E+03  energy without entropy=  -0.460691662351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0969: real time    0.1131
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9669: real time    0.9671
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0924: real time    1.1093

 eigenvalue-minimisations  :   476
 total energy-change (2. order) :-0.4887033E-07  (-0.1629892E-06)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0618500 magnetization 

  free energy =  -0.460944183988E+03  energy without entropy=  -0.460691660144E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.2173: real time    0.2173
    FORNL :  cpu time    0.3348: real time    0.3352
    STRESS:  cpu time    0.1245: real time    0.1245
    FORCOR:  cpu time    0.2957: real time    0.2959
    FORHAR:  cpu time    0.2268: real time    0.2269
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.87880  -623.82317  -628.06693     0.86746    -1.16877     3.08732
  Hartree     3.09475     7.62684     4.53802     0.09461    -0.09626     0.63911
  E(xc)    -439.48346  -439.60412  -439.62801    -0.04194     0.01520    -0.02579
  Local      27.23580    15.44179    23.19141    -0.95236     0.21227    -1.85124
  n-local   377.31603   377.31603   377.31603     0.00000     0.00000     0.00000
  augment    17.15389    17.15389    17.15389     0.00000     0.00000     0.00000
  Kinetic   618.57456   622.37372   623.52251     0.85517    -0.62059     0.51168
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.10128     8.57349    10.11543     0.82293    -1.65814     2.36108
  in kB       2.54380     2.69207     3.17624     0.25840    -0.52066     0.74138
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.02 kB
  total pressure  =      4.82 kB
  Total+kin.     4.691       4.701       5.078       0.274      -0.482       0.750


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94418399 eV

  energy  without entropy=     -460.69166014  energy(sigma->0) =     -460.81792207
 
 d Force =-0.8099520E-02[-0.252E-01, 0.897E-02]  d Energy =-0.8081583E-02-0.179E-04
 d Force =-0.1189836E+00[-0.156E+00,-0.820E-01]  d Ewald  =-0.1189781E+00-0.543E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.2048


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.944184  see above
  kinetic energy EKIN   =         9.583705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.76 K)
  nose potential ES     =       -10.020876
  nose kinetic   EPS    =         0.024699
  ---------------------------------------------------
  total energy   ETOTAL =      -461.356657 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3802: real time    1.0436
    FEWALD:  cpu time    0.0235: real time    0.0236

 real space projection operators:
  total allocation   :       6402.66 KBytes
  max/ min on nodes  :        804.22        795.39

    ORTHCH:  cpu time    0.1020: real time    0.1020
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.1032: real time    6.9519


--------------------------------------- Iteration   3993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1214
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    1.5880: real time    1.5883
       DOS:  cpu time    0.0025: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7633: real time    1.8070

 eigenvalue-minimisations  :   908
 total energy-change (2. order) : 0.6214069E-02  (-0.8178835E-04)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618629 magnetization 

  free energy =  -0.460937969870E+03  energy without entropy=  -0.460685917994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0942: real time    0.1126
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    1.0479: real time    1.0484
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0045: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    1.2346: real time    1.2521

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.7217277E-05  (-0.7195345E-05)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  0.7307

  free energy =  -0.460937977088E+03  energy without entropy=  -0.460685921043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    0.9441: real time    0.9443
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0746: real time    1.0908

 eigenvalue-minimisations  :   460
 total energy-change (2. order) :-0.3571085E-07  (-0.1280435E-06)
 number of electron     250.0000022 magnetization 
 augmentation part        2.0618822 magnetization 

  free energy =  -0.460937977123E+03  energy without entropy=  -0.460685923996E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.2167: real time    0.2167
    FORNL :  cpu time    0.3344: real time    0.3352
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2954: real time    0.2957
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.90231  -623.60110  -628.14934     0.80981    -1.15932     3.00883
  Hartree     3.04942     7.75307     4.56632     0.08279    -0.15857     0.61922
  E(xc)    -439.48773  -439.60727  -439.63115    -0.04110     0.01366    -0.02768
  Local      27.31457    15.12678    23.19538    -0.90954     0.36144    -1.85294
  n-local   377.31306   377.31306   377.31306     0.00000     0.00000     0.00000
  augment    17.15416    17.15416    17.15416     0.00000     0.00000     0.00000
  Kinetic   618.56212   622.35414   623.58664     0.83998    -0.54264     0.56446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.09179     8.58136    10.12358     0.78194    -1.48543     2.31188
  in kB       2.54082     2.69454     3.17880     0.24553    -0.46643     0.72593
  external pressure =        2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      2.00 kB
  total pressure  =      4.80 kB
  Total+kin.     4.676       4.688       5.035       0.262      -0.427       0.739


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93797712 eV

  energy  without entropy=     -460.68592400  energy(sigma->0) =     -460.81195056
 
 d Force =-0.6220412E-02[-0.231E-01, 0.106E-01]  d Energy =-0.6206865E-02-0.135E-04
 d Force =-0.1161517E+00[-0.152E+00,-0.798E-01]  d Ewald  =-0.1161455E+00-0.611E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.1993


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.937977  see above
  kinetic energy EKIN   =         9.472012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.29 K)
  nose potential ES     =        -9.913277
  nose kinetic   EPS    =         0.023279
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355963 eV

  maximum distance moved by ions :      0.11E-02

    WAVPRE:  cpu time    0.3779: real time    0.7672
    FEWALD:  cpu time    0.0231: real time    0.0232

 real space projection operators:
  total allocation   :       6400.43 KBytes
  max/ min on nodes  :        804.14        795.12

    ORTHCH:  cpu time    0.1015: real time    0.1015
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.996
     LOOP+:  cpu time    6.0578: real time    6.6320


--------------------------------------- Iteration   3994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1212
    SETDIJ:  cpu time    0.0262: real time    0.0267
     EDDAV:  cpu time    1.5098: real time    1.5102
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.6857: real time    1.7271

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.3642178E-02  (-0.7931059E-04)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0619085 magnetization 

  free energy =  -0.460934334909E+03  energy without entropy=  -0.460682692001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0971: real time    0.1141
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    1.0579: real time    1.0581
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0045: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.2478: real time    1.2664

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.4904181E-05  (-0.4902392E-05)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0619201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247

  free energy =  -0.460934339814E+03  energy without entropy=  -0.460682696594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0940: real time    0.1165
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    0.8970: real time    0.8972
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0194: real time    1.0430

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.1254193E-07  (-0.8582415E-07)
 number of electron     250.0000021 magnetization 
 augmentation part        2.0619201 magnetization 

  free energy =  -0.460934339826E+03  energy without entropy=  -0.460682695399E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.2170: real time    0.2171
    FORNL :  cpu time    0.3338: real time    0.3341
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2950: real time    0.2957
    FORHAR:  cpu time    0.2275: real time    0.2277
    MIXING:  cpu time    0.0050: real time    0.0050
    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    32.08851    32.08851    32.08851
  Ewald    -627.92723  -623.39217  -628.22169     0.75208    -1.15162     2.91741
  Hartree     3.00593     7.87558     4.59571     0.06746    -0.21852     0.59496
  E(xc)    -439.49219  -439.60931  -439.63235    -0.04001     0.01208    -0.02950
  Local      27.38666    14.82562    23.19573    -0.85249     0.50445    -1.84044
  n-local   377.31345   377.31345   377.31345     0.00000     0.00000     0.00000
  augment    17.15446    17.15446    17.15446     0.00000     0.00000     0.00000
  Kinetic   618.55518   622.34558   623.63277     0.82162    -0.46351     0.61611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.08478     8.60172    10.12659     0.74866    -1.31712     2.25855
  in kB       2.53862     2.70094     3.17974     0.23508    -0.41357     0.70918
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.97 kB
  total pressure  =      4.78 kB
  Total+kin.     4.664       4.680       4.993       0.250      -0.374       0.727


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93433983 eV

  energy  without entropy=     -460.68269540  energy(sigma->0) =     -460.80851761
 
 d Force =-0.3649325E-02[-0.201E-01, 0.128E-01]  d Energy =-0.3637297E-02-0.120E-04
 d Force =-0.1116678E+00[-0.147E+00,-0.759E-01]  d Ewald  =-0.1116612E+00-0.666E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2178


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.934340  see above
  kinetic energy EKIN   =         9.368460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.07 K)
  nose potential ES     =        -9.810213
  nose kinetic   EPS    =         0.020778
  ---------------------------------------------------
  total energy   ETOTAL =      -461.355315 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3821: real time    0.8903
    FEWALD:  cpu time    0.0239: real time    0.0241

 real space projection operators:
  total allocation   :       6397.66 KBytes
  max/ min on nodes  :        803.44        794.38

    ORTHCH:  cpu time    0.1028: real time    0.1028
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9466: real time    6.6633


--------------------------------------- Iteration   3995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1218
    SETDIJ:  cpu time    0.0264: real time    0.0268
     EDDAV:  cpu time    1.4622: real time    1.4626
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0601: real time    0.0605
    MIXING:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.6386: real time    1.6804

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.4511163E-03  (-0.7462846E-04)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0619479 magnetization 

  free energy =  -0.460933888697E+03  energy without entropy=  -0.460682593880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1732: real time    0.1894
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    1.0721: real time    1.0723
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0047: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.3383: real time    1.3557

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.4462297E-05  (-0.4438757E-05)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0619588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.6548

  free energy =  -0.460933893160E+03  energy without entropy=  -0.460682590880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1004: real time    0.1238
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    0.8356: real time    0.8358
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.9644: real time    0.9885

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.1455419E-07  (-0.8233018E-07)
 number of electron     250.0000018 magnetization 
 augmentation part        2.0619588 magnetization 

  free energy =  -0.460933893174E+03  energy without entropy=  -0.460682594659E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.2175: real time    0.2175
    FORNL :  cpu time    0.3347: real time    0.3349
    STRESS:  cpu time    0.1244: real time    0.1244
    FORCOR:  cpu time    0.2948: real time    0.2951
    FORHAR:  cpu time    0.2279: real time    0.2280
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.95429  -623.19756  -628.28358     0.69452    -1.14540     2.81327
  Hartree     2.96378     7.99130     4.62624     0.04872    -0.27570     0.56632
  E(xc)    -439.49674  -439.60996  -439.63175    -0.03867     0.01048    -0.03123
  Local      27.45359    14.54220    23.19241    -0.78149     0.64036    -1.81345
  n-local   377.31089   377.31089   377.31089     0.00000     0.00000     0.00000
  augment    17.15479    17.15479    17.15479     0.00000     0.00000     0.00000
  Kinetic   618.55277   622.34740   623.66098     0.80007    -0.38377     0.66657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07330     8.62756    10.11849     0.72316    -1.15404     2.20148
  in kB       2.53501     2.70905     3.17720     0.22707    -0.36237     0.69126
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.95 kB
  total pressure  =      4.76 kB
  Total+kin.     4.652       4.674       4.950       0.240      -0.322       0.713


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93389317 eV

  energy  without entropy=     -460.68259466  energy(sigma->0) =     -460.80824392
 
 d Force =-0.4630005E-03[-0.168E-01, 0.159E-01]  d Energy =-0.4466520E-03-0.163E-04
 d Force =-0.1056836E+00[-0.141E+00,-0.705E-01]  d Ewald  =-0.1056762E+00-0.740E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1433: real time    0.2002


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.933893  see above
  kinetic energy EKIN   =         9.275912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.20 K)
  nose potential ES     =        -9.714238
  nose kinetic   EPS    =         0.017481
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354739 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3837: real time    1.0102
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6400.35 KBytes
  max/ min on nodes  :        803.91        794.34

    ORTHCH:  cpu time    0.1029: real time    0.1029
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    5.9317: real time    6.7485


--------------------------------------- Iteration   3996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1217
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    1.5716: real time    1.5718
       DOS:  cpu time    0.0027: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0043: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7482: real time    1.7892

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.3242764E-02  (-0.7207366E-04)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0619851 magnetization 

  free energy =  -0.460937135923E+03  energy without entropy=  -0.460686118676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0989: real time    0.1230
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.0502: real time    1.0505
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0046: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    1.2416: real time    1.2674

 eigenvalue-minimisations  :   536
 total energy-change (2. order) :-0.8618486E-05  (-0.8623543E-05)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0619945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7227
  0.7227

  free energy =  -0.460937144542E+03  energy without entropy=  -0.460686130477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1023: real time    0.1185
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    0.9629: real time    0.9633
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0936: real time    1.1105

 eigenvalue-minimisations  :   472
 total energy-change (2. order) :-0.7376093E-07  (-0.1401262E-06)
 number of electron     250.0000014 magnetization 
 augmentation part        2.0619945 magnetization 

  free energy =  -0.460937144615E+03  energy without entropy=  -0.460686128196E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.2171: real time    0.2171
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1243: real time    0.1243
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2267: real time    0.2269
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -627.98418  -623.01826  -628.33460     0.63744    -1.14038     2.69681
  Hartree     2.92280     8.10289     4.65738     0.02669    -0.32978     0.53333
  E(xc)    -439.50124  -439.60944  -439.62952    -0.03705     0.00888    -0.03286
  Local      27.51651    14.27441    23.18578    -0.69692     0.76838    -1.77187
  n-local   377.31986   377.31986   377.31986     0.00000     0.00000     0.00000
  augment    17.15511    17.15511    17.15511     0.00000     0.00000     0.00000
  Kinetic   618.55396   622.35847   623.67213     0.77505    -0.30407     0.71556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07133     8.67155    10.11464     0.70520    -0.99697     2.14097
  in kB       2.53439     2.72286     3.17599     0.22143    -0.31305     0.67226
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.93 kB
  total pressure  =      4.74 kB
  Total+kin.     4.646       4.676       4.913       0.230      -0.271       0.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.93714462 eV

  energy  without entropy=     -460.68612820  energy(sigma->0) =     -460.81163641
 
 d Force = 0.3269345E-02[-0.128E-01, 0.193E-01]  d Energy = 0.3251441E-02 0.179E-04
 d Force =-0.9839444E-01[-0.133E+00,-0.637E-01]  d Ewald  =-0.9838652E-01-0.792E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1436: real time    0.2299


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.937145  see above
  kinetic energy EKIN   =         9.196831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.74 K)
  nose potential ES     =        -9.627638
  nose kinetic   EPS    =         0.013740
  ---------------------------------------------------
  total energy   ETOTAL =      -461.354212 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3814: real time    0.8438
    FEWALD:  cpu time    0.0238: real time    0.0239

 real space projection operators:
  total allocation   :       6404.80 KBytes
  max/ min on nodes  :        804.41        794.84

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
     LOOP+:  cpu time    6.0796: real time    6.7593


--------------------------------------- Iteration   3997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1207
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.5921: real time    1.5924
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7687: real time    1.8089

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.7440168E-02  (-0.6892088E-04)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0620068 magnetization 

  free energy =  -0.460944584710E+03  energy without entropy=  -0.460693790181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.1148
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    1.0620: real time    1.0622
       DOS:  cpu time    0.0024: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0045: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2443: real time    1.2720

 eigenvalue-minimisations  :   544
 total energy-change (2. order) :-0.7176614E-05  (-0.7155084E-05)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0620161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659

  free energy =  -0.460944591886E+03  energy without entropy=  -0.460693792982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.1178
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    0.9519: real time    0.9522
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0812: real time    1.0993

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4309913E-07  (-0.1234228E-06)
 number of electron     250.0000009 magnetization 
 augmentation part        2.0620161 magnetization 

  free energy =  -0.460944591930E+03  energy without entropy=  -0.460693796704E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.2176: real time    0.2176
    FORNL :  cpu time    0.3342: real time    0.3346
    STRESS:  cpu time    0.1249: real time    0.1249
    FORCOR:  cpu time    0.2950: real time    0.2952
    FORHAR:  cpu time    0.2276: real time    0.2280
    MIXING:  cpu time    0.0047: real time    0.0047
    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    32.08851    32.08851    32.08851
  Ewald    -628.01757  -622.85508  -628.37436     0.58113    -1.13628     2.56856
  Hartree     2.88255     8.20712     4.68922     0.00148    -0.38053     0.49602
  E(xc)    -439.50542  -439.60847  -439.62582    -0.03522     0.00730    -0.03433
  Local      27.57670    14.02619    23.17560    -0.59945     0.88791    -1.71571
  n-local   377.33158   377.33158   377.33158     0.00000     0.00000     0.00000
  augment    17.15533    17.15533    17.15533     0.00000     0.00000     0.00000
  Kinetic   618.55807   622.37768   623.66675     0.74647    -0.22490     0.76305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.06974     8.72286    10.10680     0.69441    -0.84650     2.07759
  in kB       2.53389     2.73897     3.17353     0.21804    -0.26580     0.65236
  external pressure =        2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.92 kB
  total pressure  =      4.73 kB
  Total+kin.     4.643       4.681       4.878       0.222      -0.222       0.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.94459193 eV

  energy  without entropy=     -460.69379670  energy(sigma->0) =     -460.81919432
 
 d Force = 0.7472381E-02[-0.845E-02, 0.234E-01]  d Energy = 0.7447314E-02 0.251E-04
 d Force =-0.9002680E-01[-0.124E+00,-0.557E-01]  d Ewald  =-0.9001816E-01-0.864E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1435: real time    0.2122


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.944592  see above
  kinetic energy EKIN   =         9.133245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.77 K)
  nose potential ES     =        -9.552364
  nose kinetic   EPS    =         0.009935
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353776 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3804: real time    0.6336
    FEWALD:  cpu time    0.0236: real time    0.0238

 real space projection operators:
  total allocation   :       6403.87 KBytes
  max/ min on nodes  :        804.69        794.69

    ORTHCH:  cpu time    0.1019: real time    0.1019
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
     LOOP+:  cpu time    6.0725: real time    6.5431


--------------------------------------- Iteration   3998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1223
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.5310: real time    1.5313
       DOS:  cpu time    0.0024: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0044: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.7096: real time    1.7495

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1195336E-01  (-0.7207429E-04)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620141 magnetization 

  free energy =  -0.460956545242E+03  energy without entropy=  -0.460705911243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0988: real time    0.1152
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    1.0716: real time    1.0718
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0044: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    1.2628: real time    1.2805

 eigenvalue-minimisations  :   552
 total energy-change (2. order) :-0.5809185E-05  (-0.5805119E-05)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7330
  0.7330

  free energy =  -0.460956551051E+03  energy without entropy=  -0.460705919455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.1104
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    0.8716: real time    0.8718
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.9979: real time    1.0117

 eigenvalue-minimisations  :   408
 total energy-change (2. order) :-0.2841489E-07  (-0.1039945E-06)
 number of electron     250.0000005 magnetization 
 augmentation part        2.0620174 magnetization 

  free energy =  -0.460956551079E+03  energy without entropy=  -0.460705917383E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.2172: real time    0.2172
    FORNL :  cpu time    0.3348: real time    0.3350
    STRESS:  cpu time    0.1235: real time    0.1235
    FORCOR:  cpu time    0.2956: real time    0.2958
    FORHAR:  cpu time    0.2276: real time    0.2277
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.05513  -622.70865  -628.40243     0.52588    -1.13281     2.42926
  Hartree     2.84310     8.30706     4.72112    -0.02667    -0.42780     0.45446
  E(xc)    -439.50888  -439.60805  -439.62090    -0.03321     0.00570    -0.03560
  Local      27.63492    13.79482    23.16221    -0.48985     0.99858    -1.64517
  n-local   377.32863   377.32863   377.32863     0.00000     0.00000     0.00000
  augment    17.15540    17.15540    17.15540     0.00000     0.00000     0.00000
  Kinetic   618.56441   622.40347   623.64609     0.71406    -0.14695     0.80874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.05096     8.76119    10.07863     0.69020    -0.70328     2.01169
  in kB       2.52800     2.75101     3.16468     0.21672    -0.22083     0.63167
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.91 kB
  total pressure  =      4.72 kB
  Total+kin.     4.639       4.685       4.841       0.215      -0.175       0.664


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.95655108 eV

  energy  without entropy=     -460.70591738  energy(sigma->0) =     -460.83123423
 
 d Force = 0.1193880E-01[-0.386E-02, 0.277E-01]  d Energy = 0.1195915E-01-0.204E-04
 d Force =-0.8081413E-01[-0.115E+00,-0.468E-01]  d Ewald  =-0.8080463E-01-0.950E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1434: real time    0.2152


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.956551  see above
  kinetic energy EKIN   =         9.086617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.32 K)
  nose potential ES     =        -9.489984
  nose kinetic   EPS    =         0.006426
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353492 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3806: real time    0.6947
    FEWALD:  cpu time    0.0237: real time    0.0241

 real space projection operators:
  total allocation   :       6403.52 KBytes
  max/ min on nodes  :        805.43        794.61

    ORTHCH:  cpu time    0.1018: real time    0.1018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    5.9575: real time    6.4755


--------------------------------------- Iteration   3999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1211
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.5914: real time    1.5916
       DOS:  cpu time    0.0025: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    1.7681: real time    1.8076

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1654723E-01  (-0.8693592E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0619930 magnetization 

  free energy =  -0.460973098285E+03  energy without entropy=  -0.460722576004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1091
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    1.0838: real time    1.0842
       DOS:  cpu time    0.0025: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2715: real time    1.2883

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.1117997E-04  (-0.1116212E-04)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553

  free energy =  -0.460973109465E+03  energy without entropy=  -0.460722583808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1068
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    1.0966: real time    1.0969
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    1.2111: real time    1.2342

 eigenvalue-minimisations  :   568
 total energy-change (2. order) :-0.1133244E-06  (-0.1797911E-06)
 number of electron     250.0000001 magnetization 
 augmentation part        2.0620061 magnetization 

  free energy =  -0.460973109578E+03  energy without entropy=  -0.460722587224E+03


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.2170: real time    0.2170
    FORNL :  cpu time    0.3344: real time    0.3345
    STRESS:  cpu time    0.1246: real time    0.1246
    FORCOR:  cpu time    0.2953: real time    0.2955
    FORHAR:  cpu time    0.2273: real time    0.2274
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    32.08851    32.08851    32.08851
  Ewald    -628.09743  -622.57943  -628.41835     0.47200    -1.12967     2.27977
  Hartree     2.80377     8.39979     4.75345    -0.05746    -0.47132     0.40888
  E(xc)    -439.51111  -439.60904  -439.61500    -0.03107     0.00407    -0.03669
  Local      27.69256    13.58362    23.14498    -0.36927     1.09986    -1.56078
  n-local   377.32507   377.32507   377.32507     0.00000     0.00000     0.00000
  augment    17.15535    17.15535    17.15535     0.00000     0.00000     0.00000
  Kinetic   618.57266   622.43514   623.61102     0.67784    -0.07053     0.85267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.02938     8.79900    10.04503     0.69204    -0.56760     1.94385
  in kB       2.52122     2.76288     3.15413     0.21730    -0.17823     0.61037
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.71 kB
  Total+kin.     4.637       4.691       4.808       0.208      -0.130       0.645


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.97310958 eV

  energy  without entropy=     -460.72258722  energy(sigma->0) =     -460.84784840
 
 d Force = 0.1654684E-01[ 0.770E-03, 0.323E-01]  d Energy = 0.1655850E-01-0.117E-04
 d Force =-0.7100511E-01[-0.105E+00,-0.372E-01]  d Ewald  =-0.7099456E-01-0.105E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1432: real time    0.2102


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.973110  see above
  kinetic energy EKIN   =         9.057929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.43 K)
  nose potential ES     =        -9.441651
  nose kinetic   EPS    =         0.003518
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353315 eV

  maximum distance moved by ions :      0.12E-02

    WAVPRE:  cpu time    0.3810: real time    0.6480
    FEWALD:  cpu time    0.0237: real time    0.0242

 real space projection operators:
  total allocation   :       6401.64 KBytes
  max/ min on nodes  :        805.23        795.16

    ORTHCH:  cpu time    0.1023: real time    0.1023
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
     LOOP+:  cpu time    6.2340: real time    6.7016


--------------------------------------- Iteration   4000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1319
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    1.6034: real time    1.6039
       DOS:  cpu time    0.0027: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0041: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.7797: real time    1.8310

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2120776E-01  (-0.8645708E-04)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619800 magnetization 

  free energy =  -0.460994317220E+03  energy without entropy=  -0.460743853640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1119
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    1.0838: real time    1.0840
       DOS:  cpu time    0.0025: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0046: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    1.2632: real time    1.2900

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.8563584E-05  (-0.8553682E-05)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5914
  0.5914

  free energy =  -0.460994325784E+03  energy without entropy=  -0.460743866895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0991: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    0.9300: real time    0.9302
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    1.0576: real time    1.0721

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.5671563E-07  (-0.1323301E-06)
 number of electron     250.0000000 magnetization 
 augmentation part        2.0619848 magnetization 

  free energy =  -0.460994325840E+03  energy without entropy=  -0.460743863754E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9748
  (the norm of the test charge is              1.0000)
       1 -30.5664       2 -30.6443       3 -30.7736       4 -30.5664       5 -30.6327
       6 -30.5922       7 -30.6149       8 -30.5016       9 -30.6550      10 -30.6104
      11 -30.6152      12 -30.6196      13 -30.7697      14 -30.7613      15 -30.6002
      16 -30.6972      17 -30.5405      18 -30.5708      19 -30.5404      20 -30.5298
      21 -30.7011      22 -30.5725      23 -30.7151      24 -30.7243      25 -30.8033
      26 -30.6770      27 -30.6182      28 -30.8981      29 -30.6709      30 -30.7540
      31 -30.8061      32 -30.5457      33 -30.6216      34 -30.6393      35 -30.5312
      36 -30.6059      37 -30.8112      38 -30.8316      39 -30.6418      40 -30.6785
      41 -30.5209      42 -30.6291      43 -30.6215      44 -30.7209      45 -30.6961
      46 -30.7571      47 -30.8289      48 -30.8043      49 -30.6168      50 -30.5812
      51 -30.5325      52 -30.6791      53 -30.6366      54 -30.8318      55 -30.7640
      56 -30.6157      57 -30.6933      58 -30.5476      59 -30.6557      60 -30.6802
      61 -30.6162      62 -30.6704      63 -30.6941      64 -30.6108      65 -30.6598
      66 -30.5864      67 -30.6293      68 -30.4955      69 -30.5772      70 -30.6153
      71 -30.5749      72 -30.6120      73 -30.6053      74 -30.5219      75 -30.6957
      76 -30.5014      77 -30.6629      78 -30.6987      79 -30.6121      80 -30.5462
      81 -30.4785      82 -30.5683      83 -30.5275      84 -30.5779      85 -30.6746
      86 -30.6264      87 -30.7666      88 -30.7226      89 -30.7421      90 -30.5686
      91 -30.5885      92 -30.6025      93 -30.5897      94 -30.7457      95 -30.5343
      96 -30.6276      97 -30.9088      98 -30.6547      99 -30.6880     100 -30.5810
     101 -30.7310     102 -30.6658     103 -30.6933     104 -30.6708     105 -30.5700
     106 -30.4586     107 -30.5210     108 -30.5804     109 -30.5675     110 -30.6710
     111 -30.6902     112 -30.8335     113 -30.7680     114 -30.5076     115 -30.5017
     116 -30.2309     117 -30.4500     118 -30.5917     119 -30.5872     120 -30.7265
     121 -30.7062     122 -30.6510     123 -30.5642     124 -30.7368     125 -30.3161
     126 -30.4731     127 -30.5745     128 -30.5588     129 -30.5372     130 -30.5414
     131 -30.5330     132 -30.6419     133 -30.6177     134 -30.6093     135 -30.5643
     136 -30.4106     137 -30.5588     138 -30.5261     139 -30.5904     140 -30.6529
     141 -30.6981     142 -30.6426     143 -30.6339     144 -30.6819     145 -30.6405
     146 -30.5461     147 -30.5214     148 -30.4652     149 -30.6134     150 -30.6504
     151 -30.6538     152 -30.5767     153 -30.6497     154 -30.5263     155 -30.5567
     156 -30.6727     157 -30.6568     158 -30.6975     159 -30.5872     160 -30.4905
     161 -30.6356     162 -30.5720     163 -30.5538     164 -30.5029     165 -30.4665
     166 -30.5520     167 -30.5865     168 -30.5268     169 -30.7265     170 -30.8052
     171 -30.6742     172 -30.6257     173 -30.6173     174 -30.4767     175 -30.5246
     176 -30.5768     177 -30.5168     178 -30.6106     179 -30.6872     180 -30.6392
     181 -30.5745     182 -30.7249     183 -30.6254     184 -30.6954     185 -30.5523
     186 -30.5182     187 -30.5584     188 -30.6125     189 -30.6870     190 -30.5863
     191 -30.7392     192 -30.7532     193 -30.7120     194 -30.6084     195 -30.5102
     196 -30.5026     197 -30.4536     198 -30.5123     199 -30.5595     200 -30.6066
     201 -30.6197     202 -30.7932     203 -30.7322     204 -30.7269     205 -30.5847
     206 -30.5754     207 -30.6198     208 -30.6063     209 -30.6062     210 -30.6142
     211 -30.5910     212 -30.6835     213 -30.6741     214 -30.7637     215 -30.6631
     216 -30.6422     217 -30.6416     218 -30.5587     219 -30.5797     220 -30.5836
     221 -30.7187     222 -30.7792     223 -30.5947     224 -30.5830     225 -30.5173
     226 -30.6358     227 -30.4209     228 -30.5060     229 -30.6149     230 -30.7402
     231 -30.8283     232 -30.6994     233 -30.6142     234 -30.5486     235 -30.5476
     236 -30.6825     237 -30.7406     238 -30.5571     239 -30.5143     240 -30.6160
     241 -30.7583     242 -30.5332     243 -30.5668     244 -30.7400     245 -30.6274
     246 -30.6572     247 -30.5314     248 -30.7468     249 -30.6037     250 -30.5581
 
 
 
 E-fermi :   0.4925     XC(G=0):  -6.7454     alpha+bet : -7.1960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1766      2.00000
      2      -2.8165      2.00000
      3      -2.8095      2.00000
      4      -2.8028      2.00000
      5      -2.7959      2.00000
      6      -2.7824      2.00000
      7      -2.7748      2.00000
      8      -2.4568      2.00000
      9      -2.4480      2.00000
     10      -2.4387      2.00000
     11      -2.4373      2.00000
     12      -2.4232      2.00000
     13      -2.4179      2.00000
     14      -2.4146      2.00000
     15      -2.4068      2.00000
     16      -2.4023      2.00000
     17      -2.4001      2.00000
     18      -2.3905      2.00000
     19      -2.3759      2.00000
     20      -2.0688      2.00000
     21      -2.0583      2.00000
     22      -2.0521      2.00000
     23      -2.0428      2.00000
     24      -2.0354      2.00000
     25      -2.0254      2.00000
     26      -2.0129      2.00000
     27      -2.0020      2.00000
     28      -1.6735      2.00000
     29      -1.6593      2.00000
     30      -1.6552      2.00000
     31      -1.6501      2.00000
     32      -1.6348      2.00000
     33      -1.6136      2.00000
     34      -1.3416      2.00000
     35      -1.3401      2.00000
     36      -1.3309      2.00000
     37      -1.3199      2.00000
     38      -1.3170      2.00000
     39      -1.3135      2.00000
     40      -1.3054      2.00000
     41      -1.3007      2.00000
     42      -1.2975      2.00000
     43      -1.2936      2.00000
     44      -1.2865      2.00000
     45      -1.2851      2.00000
     46      -1.2758      2.00000
     47      -1.2704      2.00000
     48      -1.2678      2.00000
     49      -1.2623      2.00000
     50      -1.2578      2.00000
     51      -1.2513      2.00000
     52      -1.2505      2.00000
     53      -1.2469      2.00000
     54      -1.2378      2.00000
     55      -1.2301      2.00000
     56      -1.2238      2.00000
     57      -1.2131      2.00000
     58      -0.9721      2.00000
     59      -0.9580      2.00000
     60      -0.9504      2.00000
     61      -0.9479      2.00000
     62      -0.9369      2.00000
     63      -0.9314      2.00000
     64      -0.9303      2.00000
     65      -0.9267      2.00000
     66      -0.9176      2.00000
     67      -0.9137      2.00000
     68      -0.9074      2.00000
     69      -0.9039      2.00000
     70      -0.9011      2.00000
     71      -0.8909      2.00000
     72      -0.8832      2.00000
     73      -0.8786      2.00000
     74      -0.8743      2.00000
     75      -0.8710      2.00000
     76      -0.8662      2.00000
     77      -0.8635      2.00000
     78      -0.8575      2.00000
     79      -0.8528      2.00000
     80      -0.8409      2.00000
     81      -0.8155      2.00000
     82      -0.2863      2.00000
     83      -0.2713      2.00000
     84      -0.2638      2.00000
     85      -0.2576      2.00000
     86      -0.2540      2.00000
     87      -0.2434      2.00000
     88      -0.2398      2.00000
     89      -0.2292      2.00000
     90      -0.2250      2.00000
     91      -0.2180      2.00000
     92      -0.1997      2.00000
     93      -0.1898      2.00000
     94       0.0519      2.00000
     95       0.0629      2.00000
     96       0.0834      2.00000
     97       0.0887      2.00000
     98       0.0927      2.00000
     99       0.1025      2.00000
    100       0.1169      2.00000
    101       0.1277      2.00000
    102       0.1310      2.00000
    103       0.1386      2.00000
    104       0.1468      2.00000
    105       0.1501      2.00000
    106       0.1600      1.99999
    107       0.1706      1.99999
    108       0.1857      1.99999
    109       0.1897      1.99998
    110       0.1933      1.99998
    111       0.1989      1.99998
    112       0.2200      1.99995
    113       0.2230      1.99994
    114       0.2407      1.99988
    115       0.2435      1.99987
    116       0.2478      1.99985
    117       0.2658      1.99969
    118       0.2771      1.99952
    119       0.2815      1.99943
    120       0.2971      1.99896
    121       0.3072      1.99846
    122       0.3311      1.99613
    123       0.3385      1.99484
    124       0.4961      0.93069
    125       0.5025      0.80983
    126       0.5128      0.62754
    127       0.5301      0.37899
    128       0.5375      0.29868
    129       0.5422      0.25556
    130       0.5552      0.16299
    131       0.5593      0.14046
    132       0.5715      0.08999
    133       0.5770      0.07339
    134       0.5795      0.06680
    135       0.5928      0.04062
    136       0.5946      0.03788
    137       0.6030      0.02753
    138       0.6092      0.02167
    139       0.6136      0.01833
    140       0.6258      0.01147
    141       0.6388      0.00695
    142       0.6531      0.00401
    143       0.6553      0.00369
    144       0.6676      0.00229
    145       0.6743      0.00176
    146       0.6795      0.00144
    147       0.6904      0.00095
    148       0.7804      0.00003
    149       0.7995      0.00001
    150       0.8170      0.00001
    151       0.8317      0.00000
    152       0.8348      0.00000
    153       0.8495      0.00000
    154       0.8645      0.00000
    155       0.8705      0.00000
    156       0.8772      0.00000
    157       0.8869      0.00000
    158       0.8932      0.00000
    159       0.9017      0.00000
    160       0.9077      0.00000
    161       0.9149      0.00000
    162       0.9290      0.00000
    163       0.9492      0.00000
    164       0.9502      0.00000
    165       0.9539      0.00000
    166       0.9681      0.00000
    167       0.9759      0.00000
    168       0.9847      0.00000
    169       0.9932      0.00000
    170       1.0115      0.00000
    171       1.0192      0.00000
    172       1.0203      0.00000
    173       1.0276      0.00000
    174       1.0332      0.00000
    175       1.0446      0.00000
    176       1.0679      0.00000
    177       1.0773      0.00000
    178       1.0800      0.00000
    179       1.0913      0.00000
    180       1.1128      0.00000
    181       1.1369      0.00000
    182       1.1624      0.00000
    183       1.1885      0.00000
    184       1.2510      0.00000
    185       1.2863      0.00000
    186       1.3058      0.00000
    187       1.3095      0.00000
    188       1.3237      0.00000
    189       1.3280      0.00000
    190       1.3538      0.00000
    191       1.3587      0.00000
    192       1.3644      0.00000
    193       1.3820      0.00000
    194       1.3864      0.00000
    195       1.4042      0.00000
    196       1.4204      0.00000
    197       1.4332      0.00000
    198       1.4403      0.00000
    199       1.4544      0.00000
    200       1.4581      0.00000
    201       1.4599      0.00000
    202       1.4797      0.00000
    203       1.4897      0.00000
    204       1.5018      0.00000
    205       1.5196      0.00000
    206       1.5232      0.00000
    207       1.5271      0.00000
    208       1.5398      0.00000
    209       1.5571      0.00000
    210       1.5726      0.00000
    211       1.5810      0.00000
    212       1.6060      0.00000
    213       1.6289      0.00000
    214       1.6373      0.00000
    215       1.6800      0.00000
    216       2.5675      0.00000
    217       2.6155      0.00000
    218       2.6386      0.00000
    219       2.6810      0.00000
    220       2.6936      0.00000
    221       2.6996      0.00000
    222       2.7056      0.00000
    223       2.7174      0.00000
    224       2.7307      0.00000
    225       2.7479      0.00000
    226       2.7763      0.00000
    227       2.7794      0.00000
    228       2.7903      0.00000
    229       2.8070      0.00000
    230       2.8212      0.00000
    231       2.8294      0.00000
    232       2.8451      0.00000
    233       2.8519      0.00000
    234       2.8711      0.00000
    235       2.8813      0.00000
    236       2.8953      0.00000
    237       2.9047      0.00000
    238       2.9139      0.00000
    239       2.9228      0.00000
    240       2.9431      0.00000
    241       2.9594      0.00000
    242       2.9616      0.00000
    243       2.9671      0.00000
    244       2.9992      0.00000
    245       3.0157      0.00000
    246       3.0232      0.00000
    247       3.0371      0.00000
    248       3.0512      0.00000
    249       3.0741      0.00000
    250       3.0903      0.00000
    251       3.1140      0.00000
    252       3.1230      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
  1.158   5.301   0.001   0.000   0.000
  5.301  23.094   0.005   0.001  -0.000
  0.001   0.005  -0.466  -0.000   0.000
  0.000   0.001  -0.000  -0.466   0.000
  0.000  -0.000   0.000   0.000  -0.466
 total augmentation occupancy for first ion, spin component:           1
  1.185  -0.023  -0.016  -0.012   0.006
 -0.023   0.000   0.000   0.000  -0.000
 -0.016   0.000   0.047  -0.002   0.000
 -0.012   0.000  -0.002   0.047  -0.002
  0.006  -0.000   0.000  -0.002   0.050


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.2173: real time    0.2174
    FORNL :  cpu time    0.3348: real time    0.3349
    STRESS:  cpu time    0.1246: real time    0.1245
    FORCOR:  cpu time    0.2951: real time    0.2953
    FORHAR:  cpu time    0.2279: real time    0.2283
    MIXING:  cpu time    0.0044: real time    0.0044
    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    32.08851    32.08851    32.08851
  Ewald    -628.14504  -622.46772  -628.42161     0.41979    -1.12658     2.12111
  Hartree     2.76482     8.48791     4.78569    -0.09061    -0.51118     0.35945
  E(xc)    -439.51173  -439.61194  -439.60852    -0.02878     0.00239    -0.03764
  Local      27.75005    13.39011    23.12408    -0.23885     1.19182    -1.46295
  n-local   377.31516   377.31516   377.31516     0.00000     0.00000     0.00000
  augment    17.15520    17.15520    17.15520     0.00000     0.00000     0.00000
  Kinetic   618.58247   622.47124   623.56285     0.63764     0.00367     0.89446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.99945     8.82847    10.00135     0.69918    -0.43989     1.87444
  in kB       2.51182     2.77214     3.14042     0.21954    -0.13812     0.58857
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      1.90 kB
  total pressure  =      4.70 kB
  Total+kin.     4.636       4.697       4.776       0.203      -0.087       0.625

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      180.00
  volume of cell :     5102.48
      direct lattice vectors                 reciprocal lattice vectors
    17.215800000  0.000000000  0.000000000     0.058086177  0.000000000  0.000000000
     0.000000000 17.215800000  0.000000000     0.000000000  0.058086177  0.000000000
     0.000000000  0.000000000 17.215800000     0.000000000  0.000000000  0.058086177

  length of vectors
    17.215800000 17.215800000 17.215800000     0.058086177  0.058086177  0.058086177


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.988E-01 -.438E+00 -.615E+00   -.948E-01 0.256E+00 0.580E+00   -.819E-01 0.193E+00 0.146E+00   0.543E-04 -.254E-04 0.213E-04
   0.642E+00 -.509E-01 -.253E+00   -.538E+00 -.791E-01 0.269E+00   -.224E+00 0.723E-01 -.819E-01   0.240E-04 0.815E-05 -.948E-05
   0.476E+00 -.209E+00 -.386E+00   -.426E+00 0.908E-01 0.250E+00   -.150E+00 0.154E-01 0.591E-01   0.399E-04 -.141E-04 -.287E-04
   0.324E+00 0.718E+00 0.626E+00   -.231E+00 -.520E+00 -.563E+00   -.108E+00 -.249E+00 -.163E+00   0.134E-04 0.164E-05 -.285E-04
   -.308E+00 0.140E+01 0.110E+01   0.368E+00 -.128E+01 -.104E+01   0.711E-01 -.549E+00 -.352E+00   0.442E-04 0.531E-05 -.121E-04
   -.635E+00 0.533E+00 -.345E+00   0.495E+00 -.413E+00 0.219E+00   0.324E+00 -.110E+00 0.392E+00   0.717E-05 0.787E-05 -.189E-06
   -.536E+00 0.792E+00 -.128E-01   0.602E+00 -.777E+00 -.171E-01   0.181E+00 -.873E-01 0.577E-01   0.392E-04 0.999E-05 0.138E-05
   -.683E-01 0.112E+00 -.232E+00   -.123E+00 -.207E+00 0.294E+00   0.179E-01 0.187E+00 0.122E+00   0.288E-04 0.844E-05 0.118E-04
   -.242E+00 0.977E+00 -.340E-01   0.394E+00 -.901E+00 0.574E-01   0.666E-01 -.351E+00 0.170E-01   0.342E-04 -.973E-05 0.134E-04
   -.193E+00 0.399E+00 -.174E+00   0.197E+00 -.305E+00 0.140E+00   0.339E-01 -.112E+00 -.747E-01   0.492E-04 -.403E-05 0.215E-04
   0.368E+00 0.632E+00 -.870E+00   -.218E+00 -.592E+00 0.780E+00   -.175E+00 -.388E+00 0.168E+00   0.446E-04 0.228E-04 0.249E-04
   0.518E+00 -.329E+00 -.823E+00   -.495E+00 0.293E+00 0.895E+00   -.128E+00 0.968E-01 0.223E+00   0.199E-04 -.138E-04 0.279E-05
   0.332E+00 0.430E+00 0.143E-01   -.396E+00 -.365E+00 0.329E-01   -.105E+00 -.294E+00 -.903E-01   0.565E-04 0.561E-05 -.188E-04
   0.134E+00 -.796E+00 0.107E+00   -.141E+00 0.694E+00 0.893E-01   0.212E+00 0.392E+00 0.108E-01   0.181E-04 0.929E-05 -.158E-04
   0.556E+00 -.107E+01 0.720E+00   -.607E+00 0.879E+00 -.641E+00   -.416E+00 0.524E+00 -.199E+00   0.374E-04 0.208E-04 -.971E-05
   0.976E-01 -.172E+00 0.833E+00   -.179E+00 0.280E+00 -.726E+00   -.151E-02 -.849E-01 -.240E+00   -.606E-05 0.141E-04 -.427E-05
   -.391E+00 0.318E+00 0.388E+00   0.492E+00 -.228E+00 -.282E+00   0.121E+00 -.302E+00 -.131E+00   0.466E-04 0.139E-04 -.264E-05
   0.506E+00 -.844E+00 -.782E+00   -.459E+00 0.798E+00 0.595E+00   -.342E+00 0.212E+00 0.360E+00   0.227E-04 -.135E-04 -.860E-05
   -.379E+00 -.292E+00 -.174E-01   0.355E+00 0.171E+00 0.771E-01   0.137E+00 0.522E-01 -.169E+00   0.345E-04 -.350E-05 0.212E-05
   -.403E-01 -.106E+01 0.351E+00   0.132E-01 0.958E+00 -.413E+00   0.998E-01 0.478E+00 -.263E+00   0.296E-04 -.474E-06 0.333E-04
   -.894E-01 -.860E+00 -.156E+00   0.887E-01 0.693E+00 0.883E-01   0.187E+00 0.190E+00 -.189E-01   0.201E-04 -.580E-05 0.925E-05
   0.989E+00 0.551E+00 0.455E-01   -.968E+00 -.492E+00 -.111E+00   -.199E+00 -.253E+00 0.348E-02   0.165E-04 0.821E-05 0.109E-05
   0.312E+00 0.258E+00 0.842E-01   -.286E+00 -.274E+00 -.135E+00   -.196E+00 -.110E+00 -.496E-01   0.268E-04 0.774E-05 0.885E-05
   0.117E+00 0.307E+00 0.293E+00   -.144E+00 -.205E+00 -.359E+00   0.247E+00 -.412E-01 -.639E-01   0.803E-05 -.156E-04 -.213E-04
   0.858E-02 0.524E+00 0.274E-01   -.518E-01 -.450E+00 -.993E-01   -.450E-01 -.263E+00 0.282E+00   0.156E-04 0.755E-06 -.928E-05
   0.665E+00 -.951E-01 -.555E+00   -.535E+00 0.603E-01 0.265E+00   -.250E+00 0.133E-01 0.133E+00   -.672E-05 -.203E-04 -.321E-05
   -.687E+00 -.102E+01 0.936E-01   0.693E+00 0.926E+00 -.196E+00   0.583E-01 0.328E+00 0.493E-02   0.381E-04 -.511E-05 -.346E-04
   -.234E+00 -.701E+00 0.788E-01   0.311E+00 0.628E+00 -.193E+00   0.823E-01 0.177E+00 -.114E+00   0.407E-04 0.147E-04 0.751E-05
   -.160E+01 -.448E+00 -.117E+00   0.142E+01 0.472E+00 -.995E-02   0.685E+00 -.617E-01 -.162E+00   0.248E-04 0.311E-06 0.327E-04
   0.111E+01 -.480E-01 0.521E+00   -.104E+01 0.120E+00 -.619E+00   -.354E+00 -.153E-01 -.194E+00   0.315E-04 0.101E-04 0.104E-04
   0.525E+00 0.757E+00 0.603E+00   -.358E+00 -.794E+00 -.442E+00   -.127E+00 -.223E+00 -.380E+00   0.327E-04 0.103E-04 0.152E-04
   0.950E+00 -.297E+00 0.746E-01   -.757E+00 0.302E+00 -.161E+00   -.230E+00 0.186E+00 -.394E-01   0.187E-04 0.682E-06 -.170E-04
   -.548E-01 0.257E+00 -.389E-01   0.139E+00 -.216E+00 0.541E-01   0.980E-01 -.713E-01 0.204E+00   0.176E-04 -.960E-05 -.183E-04
   0.178E+00 0.541E-01 0.399E+00   -.146E+00 0.284E-01 -.393E+00   0.123E+00 -.110E+00 -.289E+00   0.199E-04 -.797E-05 -.368E-04
   -.806E-01 0.450E+00 0.520E+00   0.668E-01 -.406E+00 -.230E+00   -.101E+00 -.270E+00 -.200E+00   0.223E-04 -.322E-04 -.213E-04
   -.279E+00 -.451E+00 -.669E+00   0.694E-01 0.428E+00 0.636E+00   0.210E+00 0.133E+00 0.715E-01   0.986E-05 -.331E-04 -.901E-05
   -.836E+00 -.238E-01 -.116E+01   0.810E+00 0.248E-01 0.119E+01   0.175E+00 -.768E-01 0.523E+00   0.462E-04 -.258E-04 -.491E-05
   -.141E+00 -.411E-01 0.290E+00   0.194E+00 -.119E-01 -.161E+00   -.210E-02 -.278E-02 -.827E-01   0.312E-04 -.853E-05 0.437E-04
   -.123E+01 0.633E+00 0.166E-01   0.108E+01 -.576E+00 0.370E-01   0.367E+00 -.267E+00 -.200E-01   0.581E-04 0.145E-04 0.256E-04
   0.524E+00 0.390E+00 -.133E+00   -.547E+00 -.240E+00 0.100E+00   -.104E+00 -.671E-01 0.186E+00   0.313E-04 0.174E-04 0.117E-04
   -.662E+00 0.475E+00 -.476E+00   0.502E+00 -.523E+00 0.450E+00   0.426E+00 -.607E-01 0.256E+00   0.403E-04 -.487E-06 0.949E-06
   0.312E+00 0.127E+00 -.997E-01   -.255E+00 -.737E-01 0.290E-01   -.832E-01 -.779E-01 -.927E-01   0.168E-04 0.274E-05 -.178E-04
   0.660E-01 0.334E-01 -.367E+00   -.986E-01 -.381E-01 0.402E+00   -.869E-01 -.912E-01 0.162E+00   0.354E-04 0.767E-05 -.307E-04
   0.830E+00 -.576E+00 -.233E+00   -.819E+00 0.540E+00 0.836E-01   -.320E+00 0.206E+00 0.562E-01   0.281E-04 0.137E-04 -.321E-04
   -.515E+00 -.821E+00 0.290E+00   0.341E+00 0.649E+00 -.304E+00   0.212E+00 0.248E+00 -.114E+00   0.327E-04 0.376E-05 -.380E-04
   0.252E+00 0.310E-01 -.371E+00   -.279E+00 0.179E-01 0.238E+00   -.122E+00 0.140E+00 0.118E+00   0.232E-04 0.269E-04 -.117E-04
   -.613E+00 -.176E+00 -.402E+00   0.591E+00 0.196E+00 0.185E+00   -.125E+00 0.124E+00 0.924E-01   0.347E-04 0.155E-05 0.293E-04
   -.468E+00 0.145E+01 0.347E+00   0.484E+00 -.127E+01 -.318E+00   0.152E+00 -.423E+00 -.103E+00   0.347E-04 -.226E-05 0.301E-04
   -.798E+00 -.456E+00 0.853E+00   0.727E+00 0.386E+00 -.825E+00   0.106E+00 0.229E+00 -.305E+00   0.551E-04 -.399E-05 0.414E-04
   0.105E-01 0.211E+00 0.367E+00   -.510E-01 -.221E+00 -.412E+00   -.312E-01 -.475E-01 -.669E-01   0.368E-04 -.214E-04 0.231E-04
   -.231E-02 -.324E+00 0.170E+00   0.726E-01 0.410E+00 -.133E+00   0.119E+00 0.183E+00 -.176E+00   -.693E-05 -.162E-04 -.483E-06
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 -----------------------------------------------------------------------------------------------
   0.458E-01 0.773E-02 -.201E+00   -.681E-13 0.888E-14 -.111E-14   -.532E-01 -.104E-01 0.205E+00   -.121E-03 0.526E-05 -.321E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12904     17.11265      0.05243        -0.077830      0.011764      0.110795
      1.86366      1.93095      1.79549        -0.118829     -0.057711     -0.066308
      0.29773     17.20411      3.50311        -0.100000     -0.102292     -0.076838
      1.97660      1.66980      4.92390        -0.015119     -0.051362     -0.100328
     17.18910      0.27966      6.90814         0.131682     -0.428166     -0.290371
      1.73741      1.74711      8.44800         0.184091      0.010012      0.265729
     17.06785      0.26836     10.15130         0.246686     -0.071341      0.027693
      1.60746      1.93346     12.18684        -0.172926      0.092513      0.184522
     17.11357      0.19169     13.94435         0.218877     -0.275405      0.040393
      1.52128      1.86025     15.79158         0.037619     -0.017617     -0.108232
     16.85360      3.52573     17.20000        -0.024657     -0.348812      0.077972
      1.69204      5.37884      1.36748        -0.105266      0.060216      0.294790
     17.05434      3.50287      3.09648        -0.168468     -0.228341     -0.043146
      1.72518      4.91557      4.38304         0.205460      0.290584      0.207053
      0.44917      3.27146      6.55253        -0.467407      0.333123     -0.118952
      1.79040      5.04655      8.78689        -0.083280      0.022610     -0.132687
     17.03462      3.62646     10.30644         0.221781     -0.211379     -0.025025
      1.76202      5.17391     12.16525        -0.295207      0.166088      0.172297
     17.01658      3.52685     14.02110         0.112814     -0.068775     -0.108998
      1.45734      5.03881     15.90102         0.072699      0.377330     -0.324969
     16.83897      7.41031      0.16090         0.186632      0.022636     -0.086019
      1.89123      8.82866      1.73724        -0.178239     -0.194122     -0.061605
     17.18397      7.11035      3.39995        -0.169724     -0.125800     -0.100741
      1.82197      8.56867      5.01378         0.219654      0.060817     -0.130464
      0.29676      6.85934      6.59167        -0.088188     -0.188657      0.210563
      1.83914      8.67867      8.56715        -0.119614     -0.021482     -0.156867
     17.19297      6.65004     10.42140         0.064339      0.237382     -0.097692
      1.45387      8.54316     12.39520         0.159231      0.104000     -0.227873
     16.97875      7.10644     14.21130         0.497824     -0.037916     -0.288859
      1.95168      8.69046     16.02315        -0.292030      0.056406     -0.291233
     16.76547     10.71411      0.20714         0.039861     -0.259661     -0.218461
      1.78141     11.77938      1.85700        -0.037314      0.190462     -0.126183
     16.89401     10.19778      3.27992         0.181922     -0.030437      0.218711
      1.79964     12.00770      5.24566         0.156042     -0.027793     -0.282517
      0.10594     10.26045      6.57414        -0.114943     -0.226082      0.090479
      2.00560     11.78171      8.39699         0.000073      0.109522      0.038619
     17.10676     10.17259      9.80647         0.148609     -0.075931      0.552362
      1.74659     11.94516     11.79033         0.050629     -0.055755      0.046586
     17.04766     10.53894     13.69423         0.220759     -0.210055      0.033543
      1.72763     11.84954     15.63695        -0.126414      0.082255      0.152702
     16.99623     13.71864      0.01090         0.265731     -0.108755      0.228980
      1.75392     15.25473      1.77856        -0.026180     -0.024759     -0.163437
      0.10376     13.62356      3.22767        -0.119480     -0.095942      0.196151
      2.06003     15.11888      5.20719        -0.308927      0.170232     -0.092858
      0.22146     13.68197      7.03499         0.037669      0.075263     -0.127887
      1.93848     15.42010      8.70187        -0.148605      0.189105     -0.015103
      0.16026     13.64530     10.38335        -0.146257      0.143697     -0.124706
      1.35963     15.90267     12.11669         0.168348     -0.237555     -0.073303
      0.20691     13.68451     13.94189         0.034219      0.159241     -0.276211
      1.74733     15.42296     15.69986        -0.071731     -0.056970     -0.111524
      3.26973     17.00936      0.09855         0.189602      0.269175     -0.139379
      5.20337      1.73210      1.49251         0.128217     -0.110879      0.091753
      3.52930     17.02943      3.09506         0.165756      0.063905      0.311659
      5.17663      1.60319      5.52688         0.125806      0.043474     -0.239406
      3.30428     17.04144      6.71478         0.058237      0.118802      0.117380
      4.98183      1.96980      8.66829        -0.189849     -0.089982     -0.025950
      3.20215      0.43373     10.69043         0.155363     -0.199323     -0.282012
      5.23568      1.86555     12.20238        -0.289440     -0.154614     -0.048482
      3.26551      0.23373     13.97617        -0.061245     -0.117899     -0.023558
      5.28565      1.60196     15.43767        -0.225869      0.228989      0.079107
      3.40614      3.47014      0.05973         0.236304      0.019206     -0.102862
      5.18463      5.41020      1.57220         0.322045     -0.451346      0.077898
      3.93789      3.36722      3.38815        -0.147602      0.088013     -0.032960
      5.08923      5.40782      5.23068        -0.012422     -0.259017      0.092522
      3.18730      3.51014      6.58937         0.391299      0.121877      0.186230
      5.40508      5.35522      8.61000        -0.581813     -0.133210      0.153037
      3.19768      3.52322     10.61438         0.267641     -0.040821     -0.219562
      5.01174      5.23094     12.01618        -0.042563      0.019818      0.016402
      3.28456      3.60198     14.06298         0.056725     -0.159265     -0.104695
      5.27752      5.08095     15.35296        -0.076523      0.031964      0.210154
      3.72396      6.79865     17.15707        -0.085795      0.232266     -0.153319
      5.67576      8.80089      1.57399        -0.240442     -0.044675      0.052039
      3.80559      7.05822      3.03955        -0.344525      0.027690      0.194424
      5.39518      8.36314      4.95901        -0.156791      0.239989      0.154153
      3.33146      6.67901      7.01170        -0.016085      0.115310     -0.179903
      5.21629      8.61157      8.19421        -0.016631     -0.163012      0.169237
      3.18015      7.14588     10.30373         0.229925     -0.148102      0.094654
      5.12488      8.26599     12.24227        -0.145255      0.213961     -0.086185
      3.32596      6.82885     14.03343        -0.093755     -0.023997      0.003975
      5.23477      8.65531     15.35794        -0.064484     -0.003548      0.057847
      3.73946     10.43964      0.09578         0.110892     -0.077531     -0.104635
      5.04647     12.25702      1.78785         0.506838     -0.194263     -0.012158
      3.70817     10.29427      3.24799         0.036312     -0.001245      0.369692
      5.33039     12.06064      5.17133        -0.038619      0.101769     -0.001649
      3.66992     10.07567      6.71067        -0.114198      0.164095     -0.169899
      5.69969     11.85148      8.00912        -0.106612     -0.160822      0.344896
      3.85107     10.32773     10.35392        -0.338027     -0.028172      0.013411
      5.21439     12.50158     12.17136        -0.097353     -0.273996     -0.128279
      3.27854     10.55886     13.83973         0.226979     -0.247101     -0.135143
      5.35458     11.99268     15.27351        -0.045402      0.187163     -0.005214
      3.68652     13.45549     17.08774        -0.303675      0.269789     -0.059800
      5.28814     15.46151      1.29577        -0.002775     -0.257718      0.250493
      3.57975     13.74870      3.38373         0.087922      0.045487      0.062278
      5.54934     15.47414      5.24106        -0.196796      0.113543      0.060193
      3.97769     13.70575      6.81129        -0.343246      0.126968      0.194111
      5.09010     15.96265      8.74032        -0.147152     -0.106608     -0.142004
      3.67835     13.67982      9.95061         0.107740     -0.095263      0.167881
      5.01435     15.78451     12.02830         0.002645     -0.135454      0.051121
      3.29022     13.81229     13.90155        -0.115048     -0.049056     -0.253597
      5.10714     15.37024     15.26890         0.136409      0.069977      0.131401
      6.69226     17.15094     17.03418         0.368766      0.110534     -0.039574
      8.45386      1.86374      1.87330        -0.076865     -0.108630     -0.155186
      6.98383     17.04757      3.31364        -0.210351      0.192592      0.096829
      8.50057      1.94455      5.13616         0.131965     -0.213812      0.155246
      7.09172      0.37025      7.34145         0.058996     -0.129265     -0.174107
      8.67943      2.16093      8.96644        -0.064506     -0.275867     -0.199864
      6.84780     17.19986     10.24221        -0.200955      0.492894      0.284263
      8.61131      1.64402     11.90164        -0.037027      0.048511      0.137697
      7.00788      0.09516     13.74947        -0.105739     -0.045330      0.069929
      8.76672      1.81959     15.58140        -0.266856     -0.298194     -0.150849
      7.01482      3.50815     17.11963        -0.137492      0.072085      0.000349
      8.74076      5.27482      1.52144        -0.158375     -0.142594      0.066911
      6.90486      3.59718      3.62556        -0.072008      0.082767     -0.184711
      8.62452      5.15914      5.44382         0.045571     -0.184558     -0.391370
      6.98642      3.63283      7.29487        -0.155252     -0.282663     -0.507036
      8.41688      5.19930      8.79165         0.302165      0.024013      0.172159
      6.60149      3.41257     10.36014         0.040089     -0.042271      0.010658
      8.29567      5.05143     11.73729         0.125131      0.225835      0.198514
      6.78753      3.48627     13.64722         0.228067     -0.093865      0.118864
      8.88249      4.86748     15.08904        -0.166899      0.225031      0.356973
      6.99233      6.99589     17.07319         0.153376     -0.064663     -0.153054
      8.52778      9.05093      1.74384         0.053427     -0.441503      0.054279
      6.84176      6.67369      3.61509         0.468325      0.129364     -0.370399
      8.95053      8.34091      5.17671        -0.096093     -0.207167      0.042008
      7.06394      6.70711      6.91774        -0.049153      0.302137     -0.068986
      8.54761      8.62162      8.77233         0.034677      0.064545     -0.428018
      6.75327      7.18172     10.03951        -0.072008     -0.083931      0.448387
      8.49788      8.66274     12.06329        -0.072767     -0.034784     -0.254964
      6.80771      6.71092     13.76441         0.223706      0.078428      0.038369
      8.71848      8.68094     15.32490        -0.071486     -0.024239      0.029379
      7.06762     10.42255     16.75428        -0.040481      0.076479      0.238851
      8.60397     12.05805      1.85799         0.074657     -0.053147     -0.061068
      6.81543     10.65121      3.60246         0.195135     -0.196671     -0.076578
      8.67740     12.22554      5.86207        -0.359315      0.040953     -0.213865
      7.15243      9.90180      6.53627         0.018760      0.103329      0.084673
      8.67651     11.60524      8.72946        -0.300021      0.266322     -0.017243
      6.48050     10.25471     10.31169         0.341727      0.028318      0.050799
      8.35305     11.98115     11.73708         0.174295     -0.063725      0.193647
      6.86902     10.25277     13.54093        -0.110152      0.028781     -0.021671
      8.85937     11.89732     14.82398        -0.096292      0.209585      0.224233
      7.18224     13.42700      0.06601        -0.193431      0.135621     -0.282672
      8.56996     15.63858      1.40754         0.008110     -0.212383      0.080883
      7.10644     13.87368      3.50846        -0.126299      0.007480     -0.025808
      8.76466     15.73616      5.56487        -0.196705     -0.101073     -0.119640
      6.97233     14.17731      7.41505         0.210767      0.129476     -0.164461
      8.72098     15.90700      9.15630         0.267013     -0.188440     -0.357109
      7.08819     13.89086     10.23171        -0.348617     -0.040632     -0.047880
      8.35940     15.64604     12.02313         0.340070      0.038638     -0.042419
      6.99514     13.91528     13.55667        -0.057558     -0.125709      0.071806
      8.46424     15.27539     15.34647         0.243144      0.139608      0.239170
     10.64316     17.00406     17.20889        -0.340866     -0.009421      0.044304
     12.25016      1.51960      1.79807        -0.099175     -0.033012      0.048502
      9.95881      0.00018      3.30271         0.278790      0.099108      0.271718
     11.88376      1.90253      5.38107         0.140144     -0.302646     -0.390534
     10.33191      0.07967      7.09463        -0.011801      0.188938      0.176670
     12.19185      1.93071      8.24372         0.006125     -0.118888      0.553498
     10.62527      0.28958     10.18132        -0.006681      0.057385      0.043420
     12.33874      1.72560     11.97100        -0.168056     -0.048952     -0.006800
     10.28003      0.00292     13.81528         0.055244      0.055985     -0.046376
     12.01101      1.67029     15.77530         0.037147      0.104027     -0.259538
     10.24924      3.04249      0.18243         0.160099      0.316614     -0.010818
     12.10405      4.74323      1.35197        -0.181690      0.232485      0.121270
     10.44008      3.51857      3.40249        -0.195349     -0.133933     -0.077863
     11.98192      4.87910      5.19496         0.171921     -0.001283      0.086505
     10.30419      3.35755      6.94350        -0.245304      0.128477      0.208926
     12.01073      5.11353      9.00553         0.054902     -0.234725     -0.325364
     10.27884      3.48082     10.57848         0.279771      0.016132     -0.065243
     11.93907      5.29832     11.95783         0.051848     -0.111201      0.267285
     10.57315      3.29255     13.71988         0.033436     -0.159072     -0.174075
     11.91027      5.34113     15.34055         0.163539     -0.104121     -0.021464
     10.46354      7.00185      0.06552        -0.280221      0.105923     -0.085979
     11.65772      8.82483      1.99131         0.028474      0.005337      0.061220
     10.45628      6.52186      3.36829        -0.145244      0.134870      0.019709
     11.89843      8.39511      5.36350        -0.315542      0.123775      0.023281
     10.40612      6.26565      7.04160        -0.086663      0.342549      0.009809
     11.79242      8.34749      8.49902         0.246139      0.164503      0.029071
     10.17617      6.97753     10.15110        -0.006465     -0.150748      0.346386
     12.33293      8.16703     11.88723        -0.343988      0.435760     -0.040404
      9.99744      7.03770     13.58306         0.211848     -0.292385     -0.146952
     11.82310      8.67384     15.13689         0.119969     -0.176483      0.011483
     10.14281     10.41366     17.13137         0.089637      0.125855     -0.048500
     12.03632     11.90473      2.21486        -0.151008      0.082663     -0.073256
      9.87629     10.45137      3.80005         0.311779      0.188399      0.142568
     12.18181     12.46065      5.56416        -0.195290     -0.070507      0.063407
     10.47009     10.48569      7.03719         0.174871     -0.181539     -0.104852
     12.06012     12.17604      8.91363         0.105308     -0.358265     -0.225052
     10.24918     10.22332     10.25843         0.383027     -0.028936      0.332637
     12.22484     12.26720     12.15552        -0.106050     -0.152009     -0.327081
     10.57050     10.31230     13.37133        -0.043286     -0.040325     -0.130568
     11.85024     12.31187     15.18914         0.216347     -0.246998      0.094640
     10.41173     13.67305      0.04836        -0.020198     -0.038895      0.095259
     11.77138     15.27053      2.37521         0.006403     -0.089834     -0.452208
      9.93579     13.66220      3.85354         0.218978      0.127016     -0.080462
     11.84632     15.52471      5.60624        -0.042168     -0.243064      0.054997
     10.24147     13.86737      7.49428        -0.151814      0.030767     -0.111857
     12.13986     15.16014      8.92592        -0.077861      0.483076     -0.278584
     10.25138     13.60874     10.39527        -0.116102      0.129958      0.187985
     12.00890     15.76993     11.83074         0.066006     -0.254294      0.101521
     10.38358     14.05963     13.45744        -0.274347     -0.147697     -0.160874
     11.94120     15.24102     15.26513         0.112484      0.116016      0.103861
     13.49312     16.74606     17.05811         0.106351      0.020449      0.222169
     15.32175      1.13840      1.57088        -0.055345      0.303327      0.147002
     13.24156     16.96443      3.92439         0.367088      0.249228     -0.138375
     15.26470      1.66021      5.01965         0.126976     -0.023758     -0.129891
     13.86689     17.11191      7.09086         0.006412     -0.021189     -0.062840
     15.72478      2.06463      8.24189        -0.148187     -0.140190      0.335133
     14.06891     17.03834     10.17741        -0.141041      0.320308      0.032834
     15.84090      1.72992     12.06834        -0.397504     -0.044353      0.099024
     13.45699      0.13763     13.88397         0.075103     -0.308439     -0.166719
     15.23656      1.29054     15.41038         0.156902      0.274377      0.409899
     13.84338      3.26977     17.07999         0.092735      0.027412     -0.066839
     15.41340      5.41090      1.35015        -0.074596      0.033748      0.288762
     13.85716      3.59913      3.08071         0.010247     -0.143580      0.177166
     15.48256      5.02369      5.11207         0.069865      0.199861     -0.017352
     13.90833      3.34664      6.83784        -0.185449      0.330181     -0.148272
     15.51301      5.15977      8.40694         0.071117      0.012007     -0.092627
     13.84645      3.36080     10.50135         0.125242      0.016060     -0.285019
     15.43691      5.09255     12.03710         0.075770      0.080131      0.152188
     13.90414      3.32592     13.83234        -0.076861      0.143553     -0.009839
     15.50401      5.41620     15.38687        -0.387500     -0.142500      0.411387
     13.28148      6.95050      0.19474         0.301373      0.190738     -0.206586
     14.91137      8.65584      1.97623        -0.094509      0.142674     -0.046221
     13.26840      6.83238      3.62694         0.333586     -0.148931     -0.278992
     15.14916      8.41527      5.48543         0.339369     -0.054762     -0.273650
     13.42284      6.77142      6.78270         0.180175     -0.293395      0.229741
     15.42807      8.26864      8.52243         0.105162      0.012444     -0.164998
     13.86707      6.62218     10.24418         0.068210      0.088438     -0.096461
     15.43746      8.51817     11.86872         0.269995      0.157674      0.026207
     14.06606      6.97946     13.50490        -0.307644     -0.196731      0.289994
     15.19754      8.82315     15.24208        -0.002548      0.010056      0.492941
     13.03064     10.29246     16.99442         0.415085      0.139137      0.138050
     15.08596     12.05184      1.97031         0.034144     -0.141228      0.236097
     13.43852     10.19958      4.14155         0.051727      0.132468     -0.326895
     15.52750     12.02748      5.13389         0.020779      0.102443      0.037843
     13.80514     10.30747      6.94800        -0.114619      0.079220      0.254786
     15.81314     11.85938      8.40127        -0.248800      0.147908      0.047387
     13.85989     10.03439     10.09295        -0.168107      0.245325      0.105753
     15.41669     12.15619     12.00735         0.174985     -0.129855     -0.298244
     13.96637     10.44670     13.65284        -0.449706     -0.037162     -0.199110
     15.50166     12.31342     15.06296        -0.279359     -0.139162      0.506000
     13.93637     13.60756      0.26563        -0.411484      0.113670     -0.309092
     15.45919     15.51994      1.88811        -0.057161     -0.074509      0.007754
     13.69984     13.94747      3.76208         0.051241     -0.178938     -0.052023
     15.67830     15.37437      4.95073         0.094267      0.149629      0.312670
     14.24408     13.85294      7.22112        -0.286297     -0.014013     -0.249667
     15.81117     15.53931      8.63640         0.121846     -0.089329      0.065477
     13.81502     13.75757     10.22951         0.379947     -0.033744      0.201403
     15.33405     15.41702     12.21261         0.306926      0.235419     -0.071960
     13.79383     13.81469     13.58806        -0.149195      0.235738      0.215671
     15.56168     15.36717     15.72710        -0.077815      0.182190     -0.317448
 -----------------------------------------------------------------------------------
    total drift:                               -0.007519     -0.002662      0.003625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -460.99432584 eV

  energy  without entropy=     -460.74386375  energy(sigma->0) =     -460.86909480
 
 d Force = 0.2121118E-01[ 0.550E-02, 0.369E-01]  d Energy = 0.2121626E-01-0.509E-05
 d Force =-0.6085510E-01[-0.945E-01,-0.272E-01]  d Ewald  =-0.6084413E-01-0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1784: real time    0.3086


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         125554528                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -460.994326  see above
  kinetic energy EKIN   =         9.047722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.11 K)
  nose potential ES     =        -9.408073
  nose kinetic   EPS    =         0.001426
  ---------------------------------------------------
  total energy   ETOTAL =      -461.353250 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     0.600 mean value of <T> :   300.020
 mean temperature <T/S>/<1/S>  :   301.997

    WAVPRE:  cpu time    0.5764: real time    1.2230
    FEWALD:  cpu time    0.0233: real time    0.0234

 real space projection operators:
  total allocation   :       6401.21 KBytes
  max/ min on nodes  :        805.16        794.73

    ORTHCH:  cpu time    0.1024: real time    0.1024
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    POTLOK:  cpu time    0.1038: real time    0.1038
    EDDIAG:  cpu time    0.2062: real time    0.2075
     LOOP+:  cpu time    6.6534: real time    7.6197
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    41991. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        986. kBytes
   fftplans  :       2139. kBytes
   grid      :       3321. kBytes
   one-center:         19. kBytes
   wavefun   :       5526. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    24051.680
                            User time (sec):    23457.476
                          System time (sec):      594.204
                         Elapsed time (sec):    25858.228
  
                   Maximum memory used (kb):      216960.
                   Average memory used (kb):           0.
  
                          Minor page faults:        41953
                          Major page faults:           12
                 Voluntary context switches:     18578202
